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 1t0n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RFISVGYVDN TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEPPP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.697 174.900 -0.338 0.000 0.946 1 G CA 0.000 44.988 45.100 -0.186 0.000 0.502 2 P HA 0.447 nan 4.420 nan 0.000 0.276 2 P C -1.205 175.789 177.300 -0.511 0.000 1.244 2 P CA 0.016 62.948 63.100 -0.280 0.000 0.801 2 P CB 1.319 32.948 31.700 -0.118 0.000 1.006 3 H N -0.885 118.194 119.070 0.016 0.000 2.946 3 H HA 0.534 5.084 4.556 -0.009 0.000 0.365 3 H C -0.278 175.078 175.328 0.046 0.000 1.197 3 H CA -0.460 55.599 56.048 0.019 0.000 1.131 3 H CB 2.240 32.004 29.762 0.003 0.000 1.849 3 H HN 0.551 nan 8.280 nan 0.000 0.555 4 S N 0.995 116.810 115.700 0.192 0.000 2.556 4 S HA 0.543 5.008 4.470 -0.009 0.000 0.271 4 S C -1.606 173.089 174.600 0.158 0.000 1.135 4 S CA -0.898 57.399 58.200 0.160 0.000 0.858 4 S CB 2.338 65.614 63.200 0.127 0.000 1.114 4 S HN 0.377 nan 8.310 nan 0.000 0.468 5 L N 1.612 122.948 121.223 0.189 0.000 2.406 5 L HA 0.719 5.053 4.340 -0.009 0.000 0.270 5 L C -0.902 176.125 176.870 0.262 0.000 0.982 5 L CA -0.186 54.783 54.840 0.214 0.000 0.843 5 L CB 1.246 43.481 42.059 0.293 0.000 1.225 5 L HN 0.909 nan 8.230 nan 0.000 0.412 6 R N 4.000 124.640 120.500 0.233 0.000 2.725 6 R HA 0.530 4.865 4.340 -0.009 0.000 0.277 6 R C -1.758 174.718 176.300 0.293 0.000 0.987 6 R CA -0.817 55.481 56.100 0.330 0.000 0.901 6 R CB 2.264 32.769 30.300 0.342 0.000 1.207 6 R HN 0.452 nan 8.270 nan 0.000 0.463 7 Y N 1.119 121.711 120.300 0.487 0.000 2.352 7 Y HA 0.425 4.969 4.550 -0.010 0.000 0.339 7 Y C -0.526 175.664 175.900 0.482 0.000 0.992 7 Y CA -0.622 57.758 58.100 0.465 0.000 1.100 7 Y CB 1.254 39.884 38.460 0.284 0.000 1.192 7 Y HN 0.366 nan 8.280 nan 0.000 0.458 8 F N 3.030 123.172 119.950 0.320 0.000 2.361 8 F HA 0.569 5.090 4.527 -0.010 0.000 0.364 8 F C -0.440 175.436 175.800 0.126 0.000 1.117 8 F CA -1.292 56.837 58.000 0.215 0.000 1.071 8 F CB 1.051 40.209 39.000 0.263 0.000 1.188 8 F HN 0.072 nan 8.300 nan 0.000 0.464 9 V N 2.619 122.625 119.914 0.154 0.000 2.604 9 V HA 0.705 4.820 4.120 -0.009 0.000 0.305 9 V C -0.253 175.845 176.094 0.007 0.000 1.043 9 V CA -0.622 61.653 62.300 -0.043 0.000 0.888 9 V CB 2.171 33.908 31.823 -0.143 0.000 0.995 9 V HN 0.729 nan 8.190 nan 0.000 0.429 10 T N 2.908 117.384 114.554 -0.130 0.000 2.916 10 T HA 0.785 5.129 4.350 -0.009 0.000 0.298 10 T C -0.569 174.160 174.700 0.048 0.000 1.031 10 T CA -0.440 61.684 62.100 0.040 0.000 0.993 10 T CB 1.852 70.744 68.868 0.040 0.000 1.045 10 T HN 1.024 nan 8.240 nan 0.000 0.454 11 A N 2.272 125.276 122.820 0.308 0.000 2.359 11 A HA 0.781 5.096 4.320 -0.009 0.000 0.303 11 A C -1.027 176.715 177.584 0.263 0.000 1.066 11 A CA -0.639 51.642 52.037 0.408 0.000 0.730 11 A CB 1.145 20.589 19.000 0.741 0.000 1.211 11 A HN 0.668 nan 8.150 nan 0.000 0.439 12 V N 2.941 122.973 119.914 0.196 0.000 2.443 12 V HA 0.451 4.566 4.120 -0.009 0.000 0.293 12 V C 0.539 176.706 176.094 0.122 0.000 1.021 12 V CA -0.423 61.956 62.300 0.131 0.000 0.848 12 V CB 1.556 33.426 31.823 0.078 0.000 0.998 12 V HN 1.087 nan 8.190 nan 0.000 0.424 13 S N 5.150 120.923 115.700 0.123 0.000 2.585 13 S HA 0.538 5.003 4.470 -0.009 0.000 0.273 13 S C 0.078 174.716 174.600 0.063 0.000 1.339 13 S CA -0.602 57.662 58.200 0.107 0.000 1.028 13 S CB 0.722 64.004 63.200 0.137 0.000 0.906 13 S HN 0.736 nan 8.310 nan 0.000 0.528 14 R N 1.193 121.726 120.500 0.054 0.000 2.638 14 R HA 0.298 4.632 4.340 -0.009 0.000 0.261 14 R C -2.871 173.446 176.300 0.029 0.000 1.515 14 R CA -1.507 54.611 56.100 0.030 0.000 1.623 14 R CB 0.856 31.172 30.300 0.027 0.000 1.347 14 R HN 0.562 nan 8.270 nan 0.000 0.705 15 P HA -0.109 nan 4.420 nan 0.000 0.263 15 P C 0.849 178.160 177.300 0.019 0.000 1.175 15 P CA 1.371 64.489 63.100 0.031 0.000 0.761 15 P CB 0.812 32.535 31.700 0.039 0.000 0.794 16 G N 2.478 111.288 108.800 0.018 0.000 2.189 16 G HA2 -0.268 3.686 3.960 -0.009 0.000 0.267 16 G HA3 -0.268 3.686 3.960 -0.009 0.000 0.267 16 G C 0.491 175.397 174.900 0.009 0.000 0.975 16 G CA 0.395 45.502 45.100 0.012 0.000 0.644 16 G HN 0.535 nan 8.290 nan 0.000 0.537 17 L N -0.760 120.470 121.223 0.011 0.000 3.086 17 L HA 0.570 4.905 4.340 -0.009 0.000 0.274 17 L C 1.247 178.124 176.870 0.011 0.000 1.184 17 L CA 0.347 55.192 54.840 0.009 0.000 1.002 17 L CB 0.617 42.680 42.059 0.007 0.000 1.383 17 L HN 1.022 nan 8.230 nan 0.000 0.582 18 G N 0.045 108.855 108.800 0.016 0.000 2.315 18 G HA2 -0.056 3.899 3.960 -0.009 0.000 0.296 18 G HA3 -0.056 3.899 3.960 -0.009 0.000 0.296 18 G C -1.293 173.623 174.900 0.026 0.000 1.289 18 G CA -0.903 44.207 45.100 0.017 0.000 0.996 18 G HN -0.132 nan 8.290 nan 0.000 0.487 19 E N 0.746 120.963 120.200 0.028 0.000 2.392 19 E HA 0.412 4.757 4.350 -0.009 0.000 0.259 19 E C -2.039 174.596 176.600 0.060 0.000 1.108 19 E CA -1.203 55.221 56.400 0.040 0.000 0.916 19 E CB 0.260 29.980 29.700 0.034 0.000 0.989 19 E HN 0.223 nan 8.360 nan 0.000 0.432 20 P HA 0.018 nan 4.420 nan 0.000 0.267 20 P C -0.233 177.150 177.300 0.138 0.000 1.200 20 P CA 0.023 63.194 63.100 0.118 0.000 0.772 20 P CB 0.428 32.222 31.700 0.156 0.000 0.855 21 R N 3.030 123.610 120.500 0.132 0.000 2.298 21 R HA 0.422 4.757 4.340 -0.009 0.000 0.310 21 R C -1.535 174.892 176.300 0.212 0.000 1.068 21 R CA -0.100 56.076 56.100 0.127 0.000 0.957 21 R CB -0.725 29.617 30.300 0.071 0.000 1.003 21 R HN 0.369 nan 8.270 nan 0.000 0.454 22 F N 5.920 125.903 119.950 0.055 0.000 2.493 22 F HA 0.592 5.112 4.527 -0.012 0.000 0.329 22 F C -1.164 174.681 175.800 0.075 0.000 1.126 22 F CA -0.915 57.129 58.000 0.073 0.000 0.937 22 F CB 1.060 40.108 39.000 0.080 0.000 1.146 22 F HN 0.433 nan 8.300 nan 0.000 0.442 23 I N 4.654 124.924 120.570 -0.500 0.000 2.533 23 I HA 0.334 4.498 4.170 -0.009 0.000 0.290 23 I C -0.944 174.878 176.117 -0.492 0.000 1.056 23 I CA -0.725 60.377 61.300 -0.330 0.000 1.057 23 I CB 2.234 40.148 38.000 -0.143 0.000 1.240 23 I HN 0.521 nan 8.210 nan 0.000 0.423 24 S N 5.581 121.126 115.700 -0.259 0.000 2.605 24 S HA 0.704 5.169 4.470 -0.009 0.000 0.308 24 S C -1.032 173.634 174.600 0.111 0.000 1.113 24 S CA -0.449 57.687 58.200 -0.107 0.000 1.049 24 S CB 1.168 64.316 63.200 -0.086 0.000 1.001 24 S HN 0.303 nan 8.310 nan 0.000 0.480 25 V N 4.153 124.165 119.914 0.163 0.000 2.448 25 V HA 0.748 4.863 4.120 -0.009 0.000 0.295 25 V C 0.827 176.919 176.094 -0.003 0.000 1.025 25 V CA -0.644 61.673 62.300 0.029 0.000 0.859 25 V CB 1.560 33.338 31.823 -0.075 0.000 0.988 25 V HN 0.929 nan 8.190 nan 0.000 0.431 26 G N 2.992 111.627 108.800 -0.275 0.000 2.371 26 G HA2 0.650 4.605 3.960 -0.009 0.000 0.326 26 G HA3 0.650 4.605 3.960 -0.009 0.000 0.326 26 G C -1.612 173.102 174.900 -0.311 0.000 1.127 26 G CA -0.281 44.516 45.100 -0.504 0.000 0.885 26 G HN 0.497 nan 8.290 nan 0.000 0.477 27 Y N 0.402 120.777 120.300 0.125 0.000 2.425 27 Y HA 0.518 5.062 4.550 -0.010 0.000 0.344 27 Y C -0.134 175.818 175.900 0.087 0.000 0.969 27 Y CA -0.865 57.344 58.100 0.181 0.000 1.052 27 Y CB 2.829 41.271 38.460 -0.029 0.000 1.215 27 Y HN 0.355 nan 8.280 nan 0.000 0.451 28 V N 2.836 122.834 119.914 0.140 0.000 2.448 28 V HA 0.249 4.364 4.120 -0.009 0.000 0.295 28 V C -0.766 175.402 176.094 0.123 0.000 1.025 28 V CA -1.097 61.193 62.300 -0.016 0.000 0.859 28 V CB 1.436 33.116 31.823 -0.238 0.000 0.988 28 V HN 0.901 nan 8.190 nan 0.000 0.431 29 D N 4.319 124.795 120.400 0.127 0.000 2.701 29 D HA -0.202 4.433 4.640 -0.009 0.000 0.235 29 D C 0.733 177.108 176.300 0.125 0.000 1.155 29 D CA 1.259 55.339 54.000 0.134 0.000 0.649 29 D CB -1.009 39.890 40.800 0.164 0.000 1.050 29 D HN 0.816 nan 8.370 nan 0.000 0.425 30 N N -2.529 116.245 118.700 0.124 0.000 2.782 30 N HA -0.184 4.551 4.740 -0.009 0.000 0.251 30 N C -0.645 175.014 175.510 0.250 0.000 1.101 30 N CA 1.537 54.635 53.050 0.079 0.000 0.764 30 N CB -1.440 37.039 38.487 -0.012 0.000 1.122 30 N HN 0.359 nan 8.380 nan 0.000 0.561 31 T N 0.847 115.614 114.554 0.356 0.000 2.786 31 T HA 0.203 4.548 4.350 -0.009 0.000 0.283 31 T C 0.135 175.033 174.700 0.329 0.000 0.992 31 T CA -0.528 61.796 62.100 0.373 0.000 0.954 31 T CB 2.356 71.431 68.868 0.346 0.000 0.934 31 T HN 0.100 nan 8.240 nan 0.000 0.440 32 E N 2.477 122.766 120.200 0.148 0.000 2.480 32 E HA 0.081 4.425 4.350 -0.009 0.000 0.258 32 E C 0.015 176.611 176.600 -0.006 0.000 0.984 32 E CA 0.106 56.361 56.400 -0.242 0.000 0.930 32 E CB 0.273 29.783 29.700 -0.316 0.000 0.936 32 E HN 0.672 nan 8.360 nan 0.000 0.466 33 F N 3.652 123.420 119.950 -0.303 0.000 2.834 33 F HA 0.245 4.768 4.527 -0.007 0.000 0.332 33 F C -0.591 175.044 175.800 -0.276 0.000 1.056 33 F CA -0.345 57.446 58.000 -0.349 0.000 1.178 33 F CB 0.174 38.912 39.000 -0.436 0.000 1.037 33 F HN 0.119 nan 8.300 nan 0.000 0.580 34 V N -0.367 119.054 119.914 -0.823 0.000 3.087 34 V HA 0.743 4.858 4.120 -0.009 0.000 0.306 34 V C -1.012 174.992 176.094 -0.150 0.000 1.187 34 V CA -1.182 60.840 62.300 -0.463 0.000 0.999 34 V CB 1.924 33.353 31.823 -0.657 0.000 1.049 34 V HN 0.475 nan 8.190 nan 0.000 0.431 35 R N 2.371 122.945 120.500 0.122 0.000 2.566 35 R HA 0.682 5.017 4.340 -0.009 0.000 0.271 35 R C -2.567 173.792 176.300 0.098 0.000 1.071 35 R CA -0.557 55.602 56.100 0.098 0.000 0.915 35 R CB 2.339 32.606 30.300 -0.055 0.000 1.228 35 R HN 0.915 nan 8.270 nan 0.000 0.449 36 F N 3.708 123.499 119.950 -0.264 0.000 2.518 36 F HA 0.448 4.972 4.527 -0.005 0.000 0.323 36 F C -1.321 174.333 175.800 -0.244 0.000 1.129 36 F CA -0.536 57.198 58.000 -0.444 0.000 0.920 36 F CB 1.739 40.143 39.000 -0.992 0.000 1.160 36 F HN 0.459 nan 8.300 nan 0.000 0.440 37 D N 3.273 123.253 120.400 -0.699 0.000 2.620 37 D HA 0.141 4.776 4.640 -0.009 0.000 0.252 37 D C 0.551 176.500 176.300 -0.585 0.000 1.207 37 D CA -0.084 53.658 54.000 -0.429 0.000 0.884 37 D CB 2.127 42.770 40.800 -0.261 0.000 1.262 37 D HN 0.593 nan 8.370 nan 0.000 0.552 38 S N 2.307 117.843 115.700 -0.273 0.000 2.500 38 S HA -0.174 4.290 4.470 -0.009 0.000 0.239 38 S C 0.882 175.405 174.600 -0.129 0.000 0.989 38 S CA 0.366 58.481 58.200 -0.142 0.000 0.951 38 S CB -0.097 63.202 63.200 0.165 0.000 0.759 38 S HN 0.416 nan 8.310 nan 0.000 0.523 39 D N 2.158 122.480 120.400 -0.130 0.000 2.848 39 D HA 0.570 5.205 4.640 -0.009 0.000 0.232 39 D C -0.038 176.193 176.300 -0.115 0.000 1.107 39 D CA 0.463 54.407 54.000 -0.093 0.000 1.020 39 D CB -0.487 40.267 40.800 -0.076 0.000 1.148 39 D HN 0.602 nan 8.370 nan 0.000 0.453 40 A N 0.316 123.063 122.820 -0.122 0.000 2.610 40 A HA 0.313 4.628 4.320 -0.009 0.000 0.291 40 A C 0.827 178.361 177.584 -0.083 0.000 1.086 40 A CA -0.715 51.254 52.037 -0.113 0.000 0.677 40 A CB 1.047 19.952 19.000 -0.158 0.000 1.278 40 A HN 0.177 nan 8.150 nan 0.000 0.414 41 E N 0.137 120.298 120.200 -0.065 0.000 2.077 41 E HA -0.183 4.162 4.350 -0.009 0.000 0.193 41 E C 0.264 176.839 176.600 -0.040 0.000 0.989 41 E CA 1.670 58.044 56.400 -0.045 0.000 0.800 41 E CB 0.016 29.693 29.700 -0.038 0.000 0.746 41 E HN 0.538 nan 8.360 nan 0.000 0.452 42 N N 0.781 119.450 118.700 -0.052 0.000 2.752 42 N HA 0.183 4.917 4.740 -0.009 0.000 0.260 42 N C -2.770 172.703 175.510 -0.063 0.000 1.562 42 N CA -1.832 51.197 53.050 -0.036 0.000 0.788 42 N CB 1.176 39.649 38.487 -0.024 0.000 1.192 42 N HN -0.052 nan 8.380 nan 0.000 0.503 43 P HA 0.153 nan 4.420 nan 0.000 0.265 43 P C -0.738 176.510 177.300 -0.086 0.000 1.193 43 P CA 0.172 63.116 63.100 -0.260 0.000 0.765 43 P CB 0.807 32.250 31.700 -0.427 0.000 0.823 44 R N 1.655 122.066 120.500 -0.149 0.000 2.710 44 R HA 0.308 4.642 4.340 -0.009 0.000 0.270 44 R C -0.585 175.831 176.300 0.194 0.000 1.021 44 R CA -0.881 55.309 56.100 0.150 0.000 0.889 44 R CB 0.739 31.090 30.300 0.084 0.000 1.243 44 R HN 0.466 nan 8.270 nan 0.000 0.464 45 Y N 1.310 121.839 120.300 0.382 0.000 2.411 45 Y HA 0.074 4.621 4.550 -0.006 0.000 0.333 45 Y C 0.661 176.641 175.900 0.133 0.000 1.186 45 Y CA 0.835 59.141 58.100 0.343 0.000 1.381 45 Y CB 0.905 39.595 38.460 0.384 0.000 1.273 45 Y HN 0.309 nan 8.280 nan 0.000 0.546 46 E N 5.162 125.498 120.200 0.227 0.000 2.317 46 E HA 0.330 4.674 4.350 -0.009 0.000 0.270 46 E C -2.767 173.748 176.600 -0.142 0.000 0.885 46 E CA -2.561 53.739 56.400 -0.167 0.000 0.760 46 E CB 1.851 31.448 29.700 -0.171 0.000 1.227 46 E HN 0.309 nan 8.360 nan 0.000 0.434 47 P HA 0.109 nan 4.420 nan 0.000 0.271 47 P C -0.056 177.145 177.300 -0.164 0.000 1.216 47 P CA -0.252 62.766 63.100 -0.138 0.000 0.776 47 P CB 0.641 32.229 31.700 -0.188 0.000 0.881 48 R N 1.269 121.660 120.500 -0.182 0.000 2.509 48 R HA 0.500 4.835 4.340 -0.009 0.000 0.297 48 R C -0.101 176.089 176.300 -0.184 0.000 0.951 48 R CA -0.155 55.843 56.100 -0.169 0.000 1.103 48 R CB 0.557 30.755 30.300 -0.169 0.000 1.283 48 R HN 0.457 nan 8.270 nan 0.000 0.534 49 A N 0.690 123.334 122.820 -0.293 0.000 2.455 49 A HA 0.483 4.798 4.320 -0.009 0.000 0.300 49 A C 0.693 178.041 177.584 -0.393 0.000 1.040 49 A CA -0.635 51.163 52.037 -0.399 0.000 0.697 49 A CB 2.037 20.544 19.000 -0.822 0.000 1.265 49 A HN 0.006 nan 8.150 nan 0.000 0.407 50 R N 2.020 122.418 120.500 -0.169 0.000 2.117 50 R HA -0.148 4.187 4.340 -0.009 0.000 0.243 50 R C 1.663 177.979 176.300 0.027 0.000 1.143 50 R CA 2.936 59.010 56.100 -0.042 0.000 0.968 50 R CB -0.352 29.976 30.300 0.047 0.000 0.863 50 R HN 0.948 nan 8.270 nan 0.000 0.444 51 W N -1.242 120.106 121.300 0.081 0.000 2.538 51 W HA -0.086 4.570 4.660 -0.007 0.000 0.254 51 W C 0.752 177.347 176.519 0.128 0.000 1.249 51 W CA 0.175 57.573 57.345 0.088 0.000 1.253 51 W CB -0.645 28.857 29.460 0.069 0.000 1.130 51 W HN 0.066 nan 8.180 nan 0.000 0.618 52 M N 1.271 120.805 119.600 -0.110 0.000 2.514 52 M HA -0.007 4.468 4.480 -0.009 0.000 0.258 52 M C 1.601 178.061 176.300 0.267 0.000 1.119 52 M CA 0.834 56.156 55.300 0.036 0.000 1.111 52 M CB -0.813 31.721 32.600 -0.111 0.000 1.390 52 M HN 0.119 nan 8.290 nan 0.000 0.475 53 E N 0.173 120.479 120.200 0.176 0.000 2.401 53 E HA -0.202 4.143 4.350 -0.009 0.000 0.199 53 E C 1.704 178.448 176.600 0.240 0.000 1.023 53 E CA 0.663 57.179 56.400 0.193 0.000 0.859 53 E CB -0.063 29.684 29.700 0.079 0.000 0.780 53 E HN 0.627 nan 8.360 nan 0.000 0.523 54 Q N 0.630 120.566 119.800 0.225 0.000 2.167 54 Q HA -0.075 4.259 4.340 -0.009 0.000 0.202 54 Q C 0.376 176.486 176.000 0.184 0.000 0.970 54 Q CA 0.565 56.481 55.803 0.187 0.000 0.855 54 Q CB 0.110 28.955 28.738 0.178 0.000 0.911 54 Q HN 0.170 nan 8.270 nan 0.000 0.438 55 E N 1.099 121.412 120.200 0.188 0.000 2.414 55 E HA 0.090 4.434 4.350 -0.009 0.000 0.263 55 E C 0.197 176.959 176.600 0.270 0.000 1.000 55 E CA 0.241 56.671 56.400 0.050 0.000 0.914 55 E CB 0.583 29.993 29.700 -0.484 0.000 0.948 55 E HN 0.223 nan 8.360 nan 0.000 0.444 56 G N 3.116 112.035 108.800 0.199 0.000 2.621 56 G HA2 0.153 4.107 3.960 -0.009 0.000 0.271 56 G HA3 0.153 4.107 3.960 -0.009 0.000 0.271 56 G C -1.315 173.809 174.900 0.373 0.000 1.236 56 G CA -0.850 44.409 45.100 0.265 0.000 0.958 56 G HN 0.319 nan 8.290 nan 0.000 0.512 57 P HA -0.124 nan 4.420 nan 0.000 0.218 57 P C 1.100 178.558 177.300 0.263 0.000 1.148 57 P CA 1.345 64.643 63.100 0.331 0.000 0.822 57 P CB 0.294 32.118 31.700 0.207 0.000 0.784 58 E N -1.191 119.127 120.200 0.196 0.000 2.106 58 E HA -0.200 4.145 4.350 -0.009 0.000 0.192 58 E C 2.196 178.868 176.600 0.120 0.000 0.984 58 E CA 0.810 57.296 56.400 0.144 0.000 0.806 58 E CB -0.623 29.153 29.700 0.127 0.000 0.750 58 E HN 0.302 nan 8.360 nan 0.000 0.458 59 Y N 0.064 120.357 120.300 -0.011 0.000 2.114 59 Y HA -0.257 4.287 4.550 -0.009 0.000 0.284 59 Y C 1.681 177.431 175.900 -0.251 0.000 1.143 59 Y CA 1.722 59.716 58.100 -0.176 0.000 1.135 59 Y CB -0.501 37.768 38.460 -0.319 0.000 0.980 59 Y HN 0.043 nan 8.280 nan 0.000 0.499 60 W N 0.580 121.946 121.300 0.110 0.000 2.363 60 W HA -0.145 4.510 4.660 -0.008 0.000 0.296 60 W C 2.472 178.972 176.519 -0.030 0.000 1.212 60 W CA 1.300 58.653 57.345 0.013 0.000 1.260 60 W CB -0.417 29.125 29.460 0.138 0.000 1.131 60 W HN 0.144 nan 8.180 nan 0.000 0.530 61 E N 1.055 121.367 120.200 0.187 0.000 2.047 61 E HA -0.219 4.126 4.350 -0.009 0.000 0.191 61 E C 2.127 178.736 176.600 0.014 0.000 0.987 61 E CA 1.681 58.147 56.400 0.111 0.000 0.799 61 E CB -0.345 29.414 29.700 0.099 0.000 0.752 61 E HN 0.179 nan 8.360 nan 0.000 0.449 62 R N 0.150 120.612 120.500 -0.064 0.000 2.073 62 R HA -0.143 4.191 4.340 -0.009 0.000 0.234 62 R C 2.000 178.182 176.300 -0.197 0.000 1.134 62 R CA 1.718 57.742 56.100 -0.126 0.000 0.952 62 R CB -0.148 30.065 30.300 -0.145 0.000 0.850 62 R HN 0.097 nan 8.270 nan 0.000 0.433 63 E N -0.104 119.893 120.200 -0.338 0.000 2.106 63 E HA -0.121 4.224 4.350 -0.009 0.000 0.192 63 E C 2.010 178.648 176.600 0.063 0.000 0.984 63 E CA 1.713 57.915 56.400 -0.330 0.000 0.806 63 E CB -0.383 28.869 29.700 -0.746 0.000 0.750 63 E HN 0.397 nan 8.360 nan 0.000 0.458 64 T N 1.312 115.951 114.554 0.142 0.000 2.746 64 T HA -0.184 4.161 4.350 -0.009 0.000 0.267 64 T C 1.925 176.600 174.700 -0.043 0.000 1.039 64 T CA 1.609 63.800 62.100 0.151 0.000 1.142 64 T CB -0.120 68.881 68.868 0.223 0.000 0.866 64 T HN 0.063 nan 8.240 nan 0.000 0.444 65 Q N 1.228 121.004 119.800 -0.041 0.000 2.124 65 Q HA -0.020 4.315 4.340 -0.009 0.000 0.202 65 Q C 2.139 178.055 176.000 -0.140 0.000 0.977 65 Q CA 1.622 57.380 55.803 -0.076 0.000 0.850 65 Q CB -0.156 28.551 28.738 -0.051 0.000 0.901 65 Q HN 0.429 nan 8.270 nan 0.000 0.429 66 K N -0.938 119.373 120.400 -0.148 0.000 2.097 66 K HA -0.054 4.260 4.320 -0.009 0.000 0.205 66 K C 1.837 178.288 176.600 -0.249 0.000 1.050 66 K CA 1.129 57.310 56.287 -0.177 0.000 0.938 66 K CB -0.266 32.125 32.500 -0.181 0.000 0.718 66 K HN 0.263 nan 8.250 nan 0.000 0.442 67 A N 1.345 123.968 122.820 -0.329 0.000 1.898 67 A HA -0.153 4.162 4.320 -0.009 0.000 0.216 67 A C 1.817 178.936 177.584 -0.775 0.000 1.181 67 A CA 1.542 53.201 52.037 -0.629 0.000 0.620 67 A CB -0.334 17.868 19.000 -1.330 0.000 0.819 67 A HN 0.259 nan 8.150 nan 0.000 0.442 68 K N -0.643 119.381 120.400 -0.627 0.000 2.147 68 K HA -0.089 4.226 4.320 -0.009 0.000 0.205 68 K C 2.066 178.455 176.600 -0.351 0.000 1.049 68 K CA 0.965 57.007 56.287 -0.408 0.000 0.936 68 K CB -0.353 32.048 32.500 -0.164 0.000 0.722 68 K HN 0.478 nan 8.250 nan 0.000 0.446 69 G N 1.808 110.435 108.800 -0.289 0.000 2.404 69 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.215 69 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.215 69 G C 1.345 176.097 174.900 -0.246 0.000 1.174 69 G CA 0.547 45.521 45.100 -0.210 0.000 0.780 69 G HN 0.201 nan 8.290 nan 0.000 0.537 70 N N 0.511 119.018 118.700 -0.321 0.000 2.223 70 N HA -0.077 4.658 4.740 -0.009 0.000 0.185 70 N C 2.005 177.128 175.510 -0.644 0.000 1.016 70 N CA 1.118 53.977 53.050 -0.319 0.000 0.863 70 N CB -0.295 38.038 38.487 -0.256 0.000 0.983 70 N HN 0.625 nan 8.380 nan 0.000 0.429 71 E N 0.684 120.181 120.200 -1.172 0.000 2.051 71 E HA -0.191 4.154 4.350 -0.009 0.000 0.192 71 E C 1.367 177.651 176.600 -0.527 0.000 0.991 71 E CA 1.009 56.477 56.400 -1.553 0.000 0.799 71 E CB 0.172 29.133 29.700 -1.232 0.000 0.748 71 E HN 0.218 nan 8.360 nan 0.000 0.449 72 Q N 0.134 119.740 119.800 -0.322 0.000 2.167 72 Q HA -0.068 4.267 4.340 -0.009 0.000 0.202 72 Q C 2.264 178.242 176.000 -0.037 0.000 0.970 72 Q CA 0.922 56.646 55.803 -0.132 0.000 0.855 72 Q CB -0.297 28.377 28.738 -0.107 0.000 0.911 72 Q HN 0.155 nan 8.270 nan 0.000 0.438 73 S N -0.195 115.499 115.700 -0.010 0.000 2.383 73 S HA -0.008 4.457 4.470 -0.009 0.000 0.227 73 S C 1.650 176.402 174.600 0.253 0.000 1.026 73 S CA 0.644 58.913 58.200 0.116 0.000 0.981 73 S CB -0.164 63.132 63.200 0.161 0.000 0.818 73 S HN 0.364 nan 8.310 nan 0.000 0.472 74 F N 1.250 121.194 119.950 -0.009 0.000 2.259 74 F HA 0.023 4.544 4.527 -0.010 0.000 0.298 74 F C 2.591 178.420 175.800 0.048 0.000 1.088 74 F CA 0.721 58.772 58.000 0.085 0.000 1.358 74 F CB -0.092 39.042 39.000 0.223 0.000 1.040 74 F HN 0.125 nan 8.300 nan 0.000 0.505 75 R N 0.554 121.164 120.500 0.183 0.000 2.083 75 R HA -0.164 4.170 4.340 -0.009 0.000 0.237 75 R C 1.999 178.325 176.300 0.043 0.000 1.137 75 R CA 1.827 57.985 56.100 0.096 0.000 0.951 75 R CB -0.530 29.795 30.300 0.041 0.000 0.851 75 R HN 0.139 nan 8.270 nan 0.000 0.434 76 V N 1.589 121.516 119.914 0.023 0.000 2.358 76 V HA -0.216 3.899 4.120 -0.009 0.000 0.246 76 V C 1.727 177.776 176.094 -0.076 0.000 1.047 76 V CA 2.002 64.288 62.300 -0.023 0.000 1.035 76 V CB -0.501 31.312 31.823 -0.017 0.000 0.658 76 V HN 0.368 nan 8.190 nan 0.000 0.452 77 D N 0.211 120.564 120.400 -0.079 0.000 2.144 77 D HA -0.135 4.500 4.640 -0.009 0.000 0.199 77 D C 2.166 178.328 176.300 -0.230 0.000 0.984 77 D CA 1.136 55.017 54.000 -0.197 0.000 0.834 77 D CB -0.206 40.445 40.800 -0.249 0.000 0.955 77 D HN 0.344 nan 8.370 nan 0.000 0.465 78 L N 0.504 121.665 121.223 -0.103 0.000 2.012 78 L HA -0.162 4.172 4.340 -0.009 0.000 0.210 78 L C 2.692 179.502 176.870 -0.100 0.000 1.073 78 L CA 1.210 56.021 54.840 -0.048 0.000 0.748 78 L CB -0.205 41.899 42.059 0.074 0.000 0.891 78 L HN -0.042 nan 8.230 nan 0.000 0.431 79 R N -0.854 119.591 120.500 -0.091 0.000 2.081 79 R HA -0.123 4.212 4.340 -0.009 0.000 0.235 79 R C 2.259 178.441 176.300 -0.197 0.000 1.131 79 R CA 1.847 57.886 56.100 -0.101 0.000 0.960 79 R CB -0.743 29.515 30.300 -0.069 0.000 0.856 79 R HN 0.346 nan 8.270 nan 0.000 0.436 80 T N 1.985 116.366 114.554 -0.287 0.000 2.684 80 T HA -0.119 4.226 4.350 -0.009 0.000 0.267 80 T C 1.889 176.156 174.700 -0.722 0.000 1.036 80 T CA 1.142 62.944 62.100 -0.498 0.000 1.148 80 T CB -0.159 68.367 68.868 -0.569 0.000 0.863 80 T HN 0.156 nan 8.240 nan 0.000 0.436 81 L N 0.348 121.197 121.223 -0.624 0.000 2.201 81 L HA 0.012 4.346 4.340 -0.009 0.000 0.212 81 L C 2.400 179.141 176.870 -0.215 0.000 1.105 81 L CA 0.782 55.289 54.840 -0.555 0.000 0.775 81 L CB -0.563 40.979 42.059 -0.862 0.000 0.913 81 L HN 0.283 nan 8.230 nan 0.000 0.440 82 L N -0.497 120.613 121.223 -0.188 0.000 2.131 82 L HA -0.138 4.197 4.340 -0.009 0.000 0.210 82 L C 2.596 179.450 176.870 -0.026 0.000 1.092 82 L CA 1.324 56.117 54.840 -0.079 0.000 0.759 82 L CB -0.946 41.075 42.059 -0.064 0.000 0.903 82 L HN 0.312 nan 8.230 nan 0.000 0.435 83 G N -1.250 107.497 108.800 -0.089 0.000 2.394 83 G HA2 -0.246 3.709 3.960 -0.009 0.000 0.214 83 G HA3 -0.246 3.709 3.960 -0.009 0.000 0.214 83 G C 1.333 176.267 174.900 0.057 0.000 1.176 83 G CA 0.170 45.252 45.100 -0.030 0.000 0.786 83 G HN 0.162 nan 8.290 nan 0.000 0.533 84 Y N 0.104 120.309 120.300 -0.159 0.000 2.165 84 Y HA -0.083 4.463 4.550 -0.008 0.000 0.286 84 Y C 2.222 177.916 175.900 -0.342 0.000 1.155 84 Y CA 0.316 58.241 58.100 -0.293 0.000 1.164 84 Y CB -0.814 37.381 38.460 -0.442 0.000 0.978 84 Y HN 0.327 nan 8.280 nan 0.000 0.513 85 Y N -0.548 119.804 120.300 0.085 0.000 2.457 85 Y HA 0.131 4.676 4.550 -0.008 0.000 0.263 85 Y C 1.006 176.930 175.900 0.040 0.000 1.164 85 Y CA 0.001 58.139 58.100 0.062 0.000 1.274 85 Y CB -0.432 38.077 38.460 0.082 0.000 1.097 85 Y HN 0.169 nan 8.280 nan 0.000 0.523 86 N N 1.635 120.415 118.700 0.133 0.000 2.714 86 N HA -0.231 4.504 4.740 -0.009 0.000 0.253 86 N C -0.854 174.713 175.510 0.096 0.000 1.024 86 N CA -0.058 53.044 53.050 0.086 0.000 0.726 86 N CB -0.536 37.991 38.487 0.066 0.000 0.908 86 N HN 0.506 nan 8.380 nan 0.000 0.542 87 Q N 0.117 119.972 119.800 0.092 0.000 2.241 87 Q HA 0.430 4.764 4.340 -0.009 0.000 0.262 87 Q C 0.055 176.101 176.000 0.077 0.000 1.014 87 Q CA -0.691 55.165 55.803 0.088 0.000 0.885 87 Q CB 1.696 30.465 28.738 0.052 0.000 1.311 87 Q HN 0.286 nan 8.270 nan 0.000 0.461 88 S N 0.010 115.771 115.700 0.102 0.000 2.589 88 S HA 0.046 4.511 4.470 -0.009 0.000 0.265 88 S C 0.451 175.112 174.600 0.102 0.000 1.342 88 S CA -0.117 58.136 58.200 0.088 0.000 1.005 88 S CB 0.465 63.714 63.200 0.081 0.000 0.909 88 S HN 0.545 nan 8.310 nan 0.000 0.555 89 K N 1.892 122.336 120.400 0.073 0.000 2.404 89 K HA 0.139 4.454 4.320 -0.009 0.000 0.194 89 K C 1.453 178.098 176.600 0.074 0.000 1.023 89 K CA 0.441 56.771 56.287 0.072 0.000 1.094 89 K CB 0.062 32.588 32.500 0.044 0.000 0.841 89 K HN 0.708 nan 8.250 nan 0.000 0.523 90 G N 0.933 109.775 108.800 0.070 0.000 2.986 90 G HA2 0.060 4.015 3.960 -0.009 0.000 0.213 90 G HA3 0.060 4.015 3.960 -0.009 0.000 0.213 90 G C 0.491 175.413 174.900 0.036 0.000 1.156 90 G CA -0.152 44.976 45.100 0.047 0.000 0.763 90 G HN 0.240 nan 8.290 nan 0.000 0.547 91 G N -0.171 108.665 108.800 0.061 0.000 2.437 91 G HA2 0.427 4.382 3.960 -0.009 0.000 0.319 91 G HA3 0.427 4.382 3.960 -0.009 0.000 0.319 91 G C -0.446 174.381 174.900 -0.120 0.000 1.158 91 G CA -0.186 44.886 45.100 -0.046 0.000 0.899 91 G HN 0.154 nan 8.290 nan 0.000 0.502 92 S N 0.094 115.643 115.700 -0.251 0.000 2.513 92 S HA 0.489 4.954 4.470 -0.009 0.000 0.276 92 S C -0.424 173.888 174.600 -0.480 0.000 1.254 92 S CA -0.684 57.389 58.200 -0.211 0.000 1.053 92 S CB 0.115 63.239 63.200 -0.126 0.000 0.958 92 S HN 0.563 nan 8.310 nan 0.000 0.491 93 H N 1.979 121.034 119.070 -0.025 0.000 2.865 93 H HA 0.482 5.034 4.556 -0.007 0.000 0.372 93 H C -0.662 174.637 175.328 -0.048 0.000 1.173 93 H CA -0.607 55.379 56.048 -0.103 0.000 1.147 93 H CB 2.010 31.740 29.762 -0.053 0.000 1.805 93 H HN 0.522 nan 8.280 nan 0.000 0.553 94 T N 2.375 116.921 114.554 -0.013 0.000 2.861 94 T HA 0.519 4.864 4.350 -0.009 0.000 0.287 94 T C 0.207 174.981 174.700 0.125 0.000 1.003 94 T CA -0.591 61.543 62.100 0.057 0.000 0.977 94 T CB 1.222 70.097 68.868 0.011 0.000 0.996 94 T HN 0.295 nan 8.240 nan 0.000 0.448 95 I N 2.603 123.294 120.570 0.200 0.000 2.465 95 I HA 0.439 4.604 4.170 -0.009 0.000 0.291 95 I C -0.360 175.886 176.117 0.215 0.000 1.014 95 I CA -0.772 60.647 61.300 0.198 0.000 1.093 95 I CB 2.146 40.179 38.000 0.056 0.000 1.267 95 I HN 0.443 nan 8.210 nan 0.000 0.431 96 Q N 4.369 124.273 119.800 0.174 0.000 2.397 96 Q HA 0.780 5.115 4.340 -0.009 0.000 0.275 96 Q C -1.545 174.485 176.000 0.049 0.000 1.090 96 Q CA -0.807 55.086 55.803 0.150 0.000 0.809 96 Q CB 3.697 32.498 28.738 0.105 0.000 1.362 96 Q HN 0.373 nan 8.270 nan 0.000 0.431 97 V N 2.100 122.013 119.914 -0.001 0.000 2.888 97 V HA 0.549 4.664 4.120 -0.009 0.000 0.309 97 V C -1.012 174.993 176.094 -0.149 0.000 1.114 97 V CA -0.643 61.548 62.300 -0.181 0.000 0.940 97 V CB 2.204 33.843 31.823 -0.307 0.000 1.021 97 V HN 0.660 nan 8.190 nan 0.000 0.426 98 I N 2.792 123.257 120.570 -0.174 0.000 2.410 98 I HA 0.562 4.727 4.170 -0.009 0.000 0.286 98 I C -0.361 175.761 176.117 0.007 0.000 1.009 98 I CA -0.106 61.017 61.300 -0.294 0.000 1.111 98 I CB 1.925 39.609 38.000 -0.526 0.000 1.262 98 I HN 0.631 nan 8.210 nan 0.000 0.443 99 S N 4.398 120.183 115.700 0.141 0.000 2.557 99 S HA 0.956 5.421 4.470 -0.009 0.000 0.291 99 S C -0.461 174.399 174.600 0.432 0.000 1.116 99 S CA -0.195 58.182 58.200 0.295 0.000 0.992 99 S CB 1.639 64.992 63.200 0.255 0.000 1.028 99 S HN 0.986 nan 8.310 nan 0.000 0.484 100 G N 1.561 110.646 108.800 0.475 0.000 2.324 100 G HA2 0.397 4.352 3.960 -0.009 0.000 0.293 100 G HA3 0.397 4.352 3.960 -0.009 0.000 0.293 100 G C -0.972 174.187 174.900 0.432 0.000 1.297 100 G CA -0.014 45.370 45.100 0.474 0.000 0.853 100 G HN 1.627 nan 8.290 nan 0.000 0.535 101 c N -1.212 117.588 118.600 0.332 0.000 2.634 101 c HA 0.911 5.476 4.570 -0.009 0.000 0.313 101 c C -0.408 173.837 174.090 0.258 0.000 1.198 101 c CA -0.968 55.523 56.329 0.270 0.000 1.605 101 c CB 1.394 43.986 42.510 0.136 0.000 2.196 101 c HN 1.004 nan 8.230 nan 0.000 0.486 102 E N 1.390 121.745 120.200 0.258 0.000 2.165 102 E HA 0.627 4.971 4.350 -0.009 0.000 0.266 102 E C -0.708 175.970 176.600 0.130 0.000 0.889 102 E CA -0.493 56.030 56.400 0.206 0.000 0.756 102 E CB 1.859 31.716 29.700 0.262 0.000 1.131 102 E HN 0.917 nan 8.360 nan 0.000 0.411 103 V N 1.452 121.431 119.914 0.108 0.000 2.715 103 V HA 0.880 4.995 4.120 -0.009 0.000 0.310 103 V C 0.381 176.507 176.094 0.053 0.000 1.054 103 V CA -0.384 61.962 62.300 0.076 0.000 0.928 103 V CB 1.458 33.329 31.823 0.080 0.000 1.007 103 V HN 0.653 nan 8.190 nan 0.000 0.437 104 G N 1.993 110.811 108.800 0.030 0.000 2.588 104 G HA2 0.407 4.362 3.960 -0.009 0.000 0.281 104 G HA3 0.407 4.362 3.960 -0.009 0.000 0.281 104 G C 0.760 175.669 174.900 0.016 0.000 1.236 104 G CA 0.084 45.187 45.100 0.005 0.000 0.969 104 G HN 0.996 nan 8.290 nan 0.000 0.504 105 S N 0.240 115.936 115.700 -0.005 0.000 2.400 105 S HA -0.145 4.320 4.470 -0.009 0.000 0.232 105 S C 1.822 176.434 174.600 0.019 0.000 1.025 105 S CA 1.674 59.880 58.200 0.011 0.000 0.993 105 S CB -0.189 63.005 63.200 -0.010 0.000 0.808 105 S HN 0.800 nan 8.310 nan 0.000 0.478 106 D N 0.264 120.668 120.400 0.008 0.000 2.349 106 D HA 0.182 4.817 4.640 -0.009 0.000 0.224 106 D C 1.271 177.574 176.300 0.004 0.000 1.029 106 D CA 0.742 54.744 54.000 0.003 0.000 0.879 106 D CB -0.727 40.071 40.800 -0.003 0.000 0.906 106 D HN 0.394 nan 8.370 nan 0.000 0.528 107 G N 0.157 108.966 108.800 0.015 0.000 2.179 107 G HA2 -0.310 3.645 3.960 -0.009 0.000 0.260 107 G HA3 -0.310 3.645 3.960 -0.009 0.000 0.260 107 G C 0.267 175.170 174.900 0.006 0.000 0.977 107 G CA -0.061 45.046 45.100 0.011 0.000 0.641 107 G HN 0.440 nan 8.290 nan 0.000 0.533 108 R N -0.415 120.089 120.500 0.006 0.000 2.457 108 R HA 0.529 4.864 4.340 -0.009 0.000 0.284 108 R C 0.217 176.522 176.300 0.009 0.000 1.024 108 R CA -0.939 55.162 56.100 0.002 0.000 1.025 108 R CB 1.320 31.617 30.300 -0.004 0.000 1.063 108 R HN 0.221 nan 8.270 nan 0.000 0.493 109 L N 3.213 124.440 121.223 0.006 0.000 2.513 109 L HA -0.025 4.310 4.340 -0.009 0.000 0.272 109 L C 0.700 177.575 176.870 0.008 0.000 1.187 109 L CA 0.791 55.639 54.840 0.014 0.000 0.895 109 L CB 0.303 42.364 42.059 0.004 0.000 1.147 109 L HN 0.674 nan 8.230 nan 0.000 0.483 110 L N 4.160 125.396 121.223 0.022 0.000 2.253 110 L HA 0.271 4.606 4.340 -0.009 0.000 0.205 110 L C 0.844 177.709 176.870 -0.008 0.000 1.078 110 L CA 0.159 55.006 54.840 0.012 0.000 0.805 110 L CB 0.045 42.121 42.059 0.029 0.000 0.963 110 L HN 0.660 nan 8.230 nan 0.000 0.459 111 R N -0.756 119.743 120.500 -0.001 0.000 2.579 111 R HA 0.414 4.749 4.340 -0.009 0.000 0.260 111 R C -1.140 175.089 176.300 -0.118 0.000 1.103 111 R CA -0.341 55.692 56.100 -0.112 0.000 0.942 111 R CB 1.676 31.877 30.300 -0.166 0.000 1.251 111 R HN 0.016 nan 8.270 nan 0.000 0.450 112 G N 2.416 111.092 108.800 -0.207 0.000 2.400 112 G HA2 0.567 4.522 3.960 -0.009 0.000 0.333 112 G HA3 0.567 4.522 3.960 -0.009 0.000 0.333 112 G C -1.620 173.137 174.900 -0.238 0.000 1.143 112 G CA -0.233 44.823 45.100 -0.074 0.000 0.914 112 G HN 0.369 nan 8.290 nan 0.000 0.480 113 Y N -0.313 120.058 120.300 0.119 0.000 2.409 113 Y HA 0.593 5.138 4.550 -0.008 0.000 0.343 113 Y C 0.208 176.209 175.900 0.167 0.000 0.973 113 Y CA -0.859 57.316 58.100 0.125 0.000 1.064 113 Y CB 3.019 41.547 38.460 0.114 0.000 1.207 113 Y HN 0.475 nan 8.280 nan 0.000 0.452 114 Q N 3.013 123.006 119.800 0.321 0.000 4.056 114 Q HA 0.209 4.543 4.340 -0.009 0.000 0.163 114 Q C -1.855 174.419 176.000 0.458 0.000 0.865 114 Q CA -0.481 55.536 55.803 0.357 0.000 0.779 114 Q CB 0.650 29.599 28.738 0.351 0.000 1.500 114 Q HN 0.734 nan 8.270 nan 0.000 0.462 115 Q N 0.725 120.746 119.800 0.368 0.000 2.342 115 Q HA 0.664 4.999 4.340 -0.009 0.000 0.267 115 Q C -1.114 175.100 176.000 0.356 0.000 1.038 115 Q CA -0.899 55.147 55.803 0.405 0.000 0.832 115 Q CB 1.957 30.865 28.738 0.284 0.000 1.323 115 Q HN 0.300 nan 8.270 nan 0.000 0.448 116 Y N 0.160 120.644 120.300 0.306 0.000 2.524 116 Y HA 0.785 5.330 4.550 -0.009 0.000 0.344 116 Y C -0.493 175.570 175.900 0.271 0.000 1.012 116 Y CA -0.673 57.595 58.100 0.280 0.000 1.068 116 Y CB 2.734 41.393 38.460 0.332 0.000 1.249 116 Y HN 0.900 nan 8.280 nan 0.000 0.468 117 A N 1.832 124.874 122.820 0.371 0.000 2.486 117 A HA 0.653 4.968 4.320 -0.009 0.000 0.300 117 A C -2.489 175.270 177.584 0.291 0.000 1.048 117 A CA -0.635 51.586 52.037 0.306 0.000 0.696 117 A CB 1.088 20.203 19.000 0.192 0.000 1.278 117 A HN 0.608 nan 8.150 nan 0.000 0.405 118 Y N 1.527 121.897 120.300 0.116 0.000 2.350 118 Y HA 0.450 4.994 4.550 -0.008 0.000 0.338 118 Y C -0.153 175.756 175.900 0.015 0.000 0.961 118 Y CA -0.907 57.199 58.100 0.009 0.000 1.100 118 Y CB 1.170 39.589 38.460 -0.069 0.000 1.179 118 Y HN 0.884 nan 8.280 nan 0.000 0.454 119 D N 4.491 124.644 120.400 -0.412 0.000 2.708 119 D HA -0.188 4.447 4.640 -0.009 0.000 0.236 119 D C 1.164 177.390 176.300 -0.124 0.000 1.146 119 D CA 1.933 55.730 54.000 -0.338 0.000 0.662 119 D CB -1.157 39.344 40.800 -0.498 0.000 1.059 119 D HN 1.257 nan 8.370 nan 0.000 0.428 120 G N -1.928 106.852 108.800 -0.033 0.000 2.162 120 G HA2 -0.346 3.609 3.960 -0.009 0.000 0.260 120 G HA3 -0.346 3.609 3.960 -0.009 0.000 0.260 120 G C 0.446 175.375 174.900 0.049 0.000 0.976 120 G CA 0.420 45.529 45.100 0.016 0.000 0.655 120 G HN 0.626 nan 8.290 nan 0.000 0.533 121 C N 0.871 120.217 119.300 0.077 0.000 2.507 121 C HA 0.607 5.062 4.460 -0.009 0.000 0.319 121 C C 0.196 175.299 174.990 0.188 0.000 1.208 121 C CA -1.344 57.743 59.018 0.115 0.000 1.619 121 C CB 1.476 29.279 27.740 0.105 0.000 2.230 121 C HN 0.453 nan 8.230 nan 0.000 0.492 122 D N 0.543 121.048 120.400 0.176 0.000 2.571 122 D HA 0.004 4.638 4.640 -0.009 0.000 0.231 122 D C -0.029 176.442 176.300 0.286 0.000 1.133 122 D CA 0.663 54.793 54.000 0.216 0.000 0.862 122 D CB 0.545 41.443 40.800 0.162 0.000 1.179 122 D HN 0.724 nan 8.370 nan 0.000 0.474 123 Y N 2.383 122.800 120.300 0.195 0.000 2.808 123 Y HA 0.395 4.941 4.550 -0.007 0.000 0.244 123 Y C 0.150 176.122 175.900 0.121 0.000 1.033 123 Y CA 0.059 58.263 58.100 0.173 0.000 1.415 123 Y CB 0.603 39.181 38.460 0.196 0.000 1.420 123 Y HN 0.425 nan 8.280 nan 0.000 0.484 124 I N 0.578 121.280 120.570 0.219 0.000 2.913 124 I HA 0.669 4.834 4.170 -0.009 0.000 0.302 124 I C -1.878 174.491 176.117 0.420 0.000 1.246 124 I CA -1.016 60.372 61.300 0.146 0.000 1.010 124 I CB 2.135 40.081 38.000 -0.090 0.000 1.259 124 I HN 0.211 nan 8.210 nan 0.000 0.434 125 A N 5.588 128.684 122.820 0.460 0.000 2.549 125 A HA 0.651 4.965 4.320 -0.009 0.000 0.297 125 A C -1.927 175.949 177.584 0.487 0.000 1.061 125 A CA -0.521 51.811 52.037 0.492 0.000 0.690 125 A CB 1.672 20.855 19.000 0.304 0.000 1.287 125 A HN 0.639 nan 8.150 nan 0.000 0.402 126 L N 1.815 123.219 121.223 0.300 0.000 2.319 126 L HA 0.318 4.653 4.340 -0.009 0.000 0.280 126 L C 0.263 177.055 176.870 -0.130 0.000 1.099 126 L CA 0.239 54.953 54.840 -0.211 0.000 0.828 126 L CB -0.050 41.780 42.059 -0.382 0.000 1.150 126 L HN 0.772 nan 8.230 nan 0.000 0.442 127 N N 3.182 121.775 118.700 -0.178 0.000 2.399 127 N HA 0.031 4.766 4.740 -0.009 0.000 0.250 127 N C 0.591 176.016 175.510 -0.143 0.000 1.272 127 N CA -0.257 52.727 53.050 -0.111 0.000 0.928 127 N CB 0.507 38.942 38.487 -0.086 0.000 1.158 127 N HN 0.678 nan 8.380 nan 0.000 0.463 128 E N 0.470 120.602 120.200 -0.114 0.000 2.130 128 E HA -0.261 4.083 4.350 -0.009 0.000 0.196 128 E C 0.834 177.366 176.600 -0.113 0.000 0.998 128 E CA 1.470 57.796 56.400 -0.123 0.000 0.806 128 E CB -0.146 29.498 29.700 -0.093 0.000 0.738 128 E HN 0.643 nan 8.360 nan 0.000 0.459 129 D N 0.468 120.807 120.400 -0.102 0.000 2.351 129 D HA -0.171 4.464 4.640 -0.009 0.000 0.216 129 D C 0.947 177.178 176.300 -0.115 0.000 0.968 129 D CA 0.406 54.351 54.000 -0.091 0.000 0.899 129 D CB -0.443 40.311 40.800 -0.077 0.000 0.907 129 D HN 0.217 nan 8.370 nan 0.000 0.514 130 L N -1.725 119.402 121.223 -0.160 0.000 4.001 130 L HA -0.313 4.022 4.340 -0.009 0.000 0.413 130 L C 1.012 177.755 176.870 -0.211 0.000 1.185 130 L CA 0.900 55.623 54.840 -0.194 0.000 0.963 130 L CB -1.610 40.375 42.059 -0.124 0.000 1.976 130 L HN 0.216 nan 8.230 nan 0.000 0.939 131 K N -1.272 118.996 120.400 -0.219 0.000 2.511 131 K HA 0.167 4.481 4.320 -0.009 0.000 0.206 131 K C 0.875 177.347 176.600 -0.214 0.000 1.333 131 K CA 0.933 57.116 56.287 -0.174 0.000 0.957 131 K CB 1.069 33.516 32.500 -0.090 0.000 1.172 131 K HN 0.481 nan 8.250 nan 0.000 0.547 132 T N -1.787 112.617 114.554 -0.250 0.000 2.926 132 T HA 0.568 4.913 4.350 -0.009 0.000 0.289 132 T C -1.120 173.403 174.700 -0.296 0.000 1.054 132 T CA -0.847 61.149 62.100 -0.174 0.000 1.015 132 T CB 1.262 70.112 68.868 -0.029 0.000 1.167 132 T HN 0.072 nan 8.240 nan 0.000 0.526 133 W N -0.170 121.170 121.300 0.067 0.000 2.706 133 W HA 0.598 5.253 4.660 -0.009 0.000 0.346 133 W C -0.432 176.112 176.519 0.043 0.000 1.071 133 W CA -0.780 56.615 57.345 0.083 0.000 1.206 133 W CB 1.932 31.466 29.460 0.124 0.000 1.413 133 W HN 0.583 nan 8.180 nan 0.000 0.542 134 T N 2.425 117.163 114.554 0.307 0.000 2.809 134 T HA 0.600 4.945 4.350 -0.009 0.000 0.296 134 T C -0.262 174.508 174.700 0.116 0.000 1.015 134 T CA -0.438 61.759 62.100 0.162 0.000 0.954 134 T CB 0.494 69.435 68.868 0.121 0.000 0.950 134 T HN 0.492 nan 8.240 nan 0.000 0.450 135 A N 2.283 125.118 122.820 0.024 0.000 2.301 135 A HA 0.727 5.042 4.320 -0.009 0.000 0.298 135 A C 1.323 178.859 177.584 -0.080 0.000 1.185 135 A CA -0.536 51.436 52.037 -0.107 0.000 0.830 135 A CB 0.428 19.317 19.000 -0.184 0.000 1.112 135 A HN 0.941 nan 8.150 nan 0.000 0.508 136 A N 2.056 124.817 122.820 -0.098 0.000 2.123 136 A HA 0.356 4.671 4.320 -0.009 0.000 0.214 136 A C 0.618 178.188 177.584 -0.024 0.000 1.152 136 A CA 1.482 53.507 52.037 -0.021 0.000 0.728 136 A CB -0.288 18.738 19.000 0.043 0.000 0.814 136 A HN 0.950 nan 8.150 nan 0.000 0.464 137 D N -4.627 115.721 120.400 -0.087 0.000 2.838 137 D HA 0.301 4.936 4.640 -0.009 0.000 0.334 137 D C 0.270 176.485 176.300 -0.141 0.000 1.315 137 D CA -0.649 53.318 54.000 -0.054 0.000 0.917 137 D CB -0.135 40.700 40.800 0.059 0.000 1.435 137 D HN -0.186 nan 8.370 nan 0.000 0.517 138 M N 0.285 119.810 119.600 -0.126 0.000 2.175 138 M HA 0.156 4.631 4.480 -0.009 0.000 0.264 138 M C 1.916 178.024 176.300 -0.320 0.000 1.063 138 M CA 2.093 57.275 55.300 -0.196 0.000 1.119 138 M CB -0.700 31.806 32.600 -0.156 0.000 1.377 138 M HN 0.630 nan 8.290 nan 0.000 0.415 139 A N -0.552 122.047 122.820 -0.368 0.000 1.902 139 A HA -0.010 4.305 4.320 -0.009 0.000 0.217 139 A C 2.283 179.567 177.584 -0.500 0.000 1.181 139 A CA 1.827 53.551 52.037 -0.522 0.000 0.623 139 A CB -1.169 17.390 19.000 -0.734 0.000 0.818 139 A HN 0.495 nan 8.150 nan 0.000 0.443 140 A N -0.547 121.912 122.820 -0.602 0.000 2.121 140 A HA 0.096 4.411 4.320 -0.009 0.000 0.218 140 A C 2.020 179.257 177.584 -0.578 0.000 1.154 140 A CA 1.079 52.556 52.037 -0.932 0.000 0.679 140 A CB -0.508 17.801 19.000 -1.153 0.000 0.795 140 A HN 0.481 nan 8.150 nan 0.000 0.458 141 L N -0.569 120.399 121.223 -0.425 0.000 2.201 141 L HA -0.152 4.182 4.340 -0.009 0.000 0.212 141 L C 2.288 178.957 176.870 -0.335 0.000 1.105 141 L CA 0.875 55.527 54.840 -0.312 0.000 0.775 141 L CB -0.481 41.435 42.059 -0.239 0.000 0.913 141 L HN 0.425 nan 8.230 nan 0.000 0.440 142 I N -0.625 119.670 120.570 -0.458 0.000 2.163 142 I HA -0.264 3.901 4.170 -0.009 0.000 0.240 142 I C 2.494 178.368 176.117 -0.404 0.000 1.081 142 I CA 1.567 62.581 61.300 -0.476 0.000 1.353 142 I CB -0.699 36.787 38.000 -0.857 0.000 1.054 142 I HN 0.189 nan 8.210 nan 0.000 0.407 143 T N 0.681 114.934 114.554 -0.502 0.000 2.720 143 T HA -0.238 4.107 4.350 -0.009 0.000 0.268 143 T C 1.910 176.090 174.700 -0.867 0.000 1.037 143 T CA 1.568 63.222 62.100 -0.744 0.000 1.144 143 T CB -0.230 68.112 68.868 -0.877 0.000 0.864 143 T HN 0.290 nan 8.240 nan 0.000 0.444 144 K N 0.337 120.362 120.400 -0.625 0.000 2.009 144 K HA -0.234 4.081 4.320 -0.009 0.000 0.210 144 K C 2.349 178.816 176.600 -0.223 0.000 1.049 144 K CA 1.549 57.570 56.287 -0.443 0.000 0.929 144 K CB -0.324 32.034 32.500 -0.236 0.000 0.714 144 K HN 0.459 nan 8.250 nan 0.000 0.440 145 H N 0.999 119.931 119.070 -0.231 0.000 2.352 145 H HA -0.154 4.397 4.556 -0.009 0.000 0.299 145 H C 2.060 177.330 175.328 -0.096 0.000 1.097 145 H CA 2.046 58.018 56.048 -0.127 0.000 1.311 145 H CB 0.097 29.777 29.762 -0.136 0.000 1.377 145 H HN 0.204 nan 8.280 nan 0.000 0.504 146 K N -0.047 120.284 120.400 -0.115 0.000 2.032 146 K HA -0.171 4.143 4.320 -0.009 0.000 0.209 146 K C 2.121 178.734 176.600 0.023 0.000 1.048 146 K CA 1.603 57.838 56.287 -0.087 0.000 0.927 146 K CB -0.249 32.173 32.500 -0.130 0.000 0.712 146 K HN 0.288 nan 8.250 nan 0.000 0.441 147 W N 1.776 122.932 121.300 -0.240 0.000 2.467 147 W HA -0.004 4.650 4.660 -0.010 0.000 0.275 147 W C 1.792 178.277 176.519 -0.057 0.000 1.239 147 W CA 0.430 57.641 57.345 -0.223 0.000 1.266 147 W CB -0.474 28.645 29.460 -0.568 0.000 1.112 147 W HN 0.290 nan 8.180 nan 0.000 0.576 148 E N -0.094 120.182 120.200 0.128 0.000 2.072 148 E HA -0.197 4.147 4.350 -0.009 0.000 0.191 148 E C 1.997 178.619 176.600 0.036 0.000 0.985 148 E CA 1.095 57.577 56.400 0.136 0.000 0.801 148 E CB -0.316 29.422 29.700 0.064 0.000 0.750 148 E HN 0.370 nan 8.360 nan 0.000 0.452 149 Q N 0.069 119.817 119.800 -0.086 0.000 2.119 149 Q HA -0.062 4.272 4.340 -0.009 0.000 0.201 149 Q C 1.992 177.991 176.000 -0.003 0.000 0.972 149 Q CA 1.147 56.897 55.803 -0.088 0.000 0.847 149 Q CB -0.013 28.614 28.738 -0.186 0.000 0.903 149 Q HN 0.178 nan 8.270 nan 0.000 0.433 150 A N 0.079 122.924 122.820 0.041 0.000 2.208 150 A HA 0.229 4.543 4.320 -0.009 0.000 0.209 150 A C 1.442 179.064 177.584 0.063 0.000 1.161 150 A CA 0.754 52.826 52.037 0.058 0.000 0.782 150 A CB -0.368 18.684 19.000 0.087 0.000 0.816 150 A HN 0.450 nan 8.150 nan 0.000 0.477 151 G N 0.006 108.861 108.800 0.091 0.000 2.198 151 G HA2 -0.348 3.607 3.960 -0.009 0.000 0.260 151 G HA3 -0.348 3.607 3.960 -0.009 0.000 0.260 151 G C 0.611 175.576 174.900 0.109 0.000 1.025 151 G CA 1.044 46.202 45.100 0.096 0.000 0.769 151 G HN 0.622 nan 8.290 nan 0.000 0.507 152 E N 0.371 120.657 120.200 0.143 0.000 2.118 152 E HA 0.027 4.371 4.350 -0.009 0.000 0.195 152 E C 2.692 179.417 176.600 0.209 0.000 0.992 152 E CA 2.460 58.911 56.400 0.085 0.000 0.804 152 E CB -0.611 29.003 29.700 -0.145 0.000 0.741 152 E HN 1.068 nan 8.360 nan 0.000 0.458 153 A N 0.373 123.388 122.820 0.325 0.000 1.940 153 A HA -0.224 4.091 4.320 -0.009 0.000 0.219 153 A C 2.021 179.608 177.584 0.004 0.000 1.176 153 A CA 1.892 53.960 52.037 0.051 0.000 0.631 153 A CB -0.628 18.313 19.000 -0.099 0.000 0.814 153 A HN 0.329 nan 8.150 nan 0.000 0.446 154 E N -0.667 119.558 120.200 0.041 0.000 2.106 154 E HA -0.122 4.223 4.350 -0.009 0.000 0.192 154 E C 2.155 178.778 176.600 0.037 0.000 0.984 154 E CA 1.155 57.571 56.400 0.026 0.000 0.806 154 E CB -0.211 29.507 29.700 0.031 0.000 0.750 154 E HN 0.633 nan 8.360 nan 0.000 0.458 155 R N 0.422 120.948 120.500 0.044 0.000 2.075 155 R HA -0.074 4.260 4.340 -0.009 0.000 0.232 155 R C 2.110 178.455 176.300 0.075 0.000 1.126 155 R CA 0.988 57.115 56.100 0.045 0.000 0.963 155 R CB -0.212 30.097 30.300 0.014 0.000 0.858 155 R HN 0.197 nan 8.270 nan 0.000 0.435 156 L N 0.172 121.436 121.223 0.069 0.000 2.056 156 L HA -0.126 4.209 4.340 -0.009 0.000 0.207 156 L C 2.866 179.821 176.870 0.141 0.000 1.078 156 L CA 1.325 56.235 54.840 0.117 0.000 0.749 156 L CB -0.369 41.738 42.059 0.081 0.000 0.901 156 L HN 0.229 nan 8.230 nan 0.000 0.433 157 R N 0.040 120.574 120.500 0.057 0.000 2.091 157 R HA -0.209 4.126 4.340 -0.009 0.000 0.238 157 R C 2.276 178.612 176.300 0.060 0.000 1.136 157 R CA 1.495 57.616 56.100 0.034 0.000 0.959 157 R CB -0.246 30.050 30.300 -0.007 0.000 0.856 157 R HN 0.368 nan 8.270 nan 0.000 0.437 158 A N 0.030 122.896 122.820 0.078 0.000 1.902 158 A HA -0.231 4.084 4.320 -0.009 0.000 0.217 158 A C 2.005 179.661 177.584 0.120 0.000 1.181 158 A CA 1.448 53.534 52.037 0.081 0.000 0.623 158 A CB -0.869 18.179 19.000 0.081 0.000 0.818 158 A HN 0.638 nan 8.150 nan 0.000 0.443 159 Y N 0.542 120.871 120.300 0.049 0.000 2.133 159 Y HA -0.131 4.414 4.550 -0.009 0.000 0.287 159 Y C 1.942 177.899 175.900 0.095 0.000 1.134 159 Y CA 1.832 59.977 58.100 0.074 0.000 1.133 159 Y CB -0.412 38.090 38.460 0.070 0.000 0.987 159 Y HN 0.195 nan 8.280 nan 0.000 0.502 160 L N 0.153 121.389 121.223 0.022 0.000 2.042 160 L HA -0.215 4.120 4.340 -0.009 0.000 0.210 160 L C 2.247 179.070 176.870 -0.080 0.000 1.076 160 L CA 1.997 56.798 54.840 -0.065 0.000 0.749 160 L CB -0.549 41.561 42.059 0.085 0.000 0.893 160 L HN 0.311 nan 8.230 nan 0.000 0.432 161 E N -0.609 119.571 120.200 -0.032 0.000 2.299 161 E HA -0.016 4.329 4.350 -0.009 0.000 0.193 161 E C 1.785 178.365 176.600 -0.034 0.000 0.998 161 E CA 0.596 56.980 56.400 -0.025 0.000 0.851 161 E CB 0.135 29.829 29.700 -0.010 0.000 0.795 161 E HN 0.547 nan 8.360 nan 0.000 0.492 162 G N 0.709 109.486 108.800 -0.039 0.000 2.529 162 G HA2 -0.087 3.868 3.960 -0.009 0.000 0.220 162 G HA3 -0.087 3.868 3.960 -0.009 0.000 0.220 162 G C 1.410 176.290 174.900 -0.032 0.000 1.976 162 G CA 0.429 45.516 45.100 -0.022 0.000 0.789 162 G HN 0.025 nan 8.290 nan 0.000 0.695 163 T N 0.575 115.133 114.554 0.006 0.000 2.620 163 T HA -0.294 4.050 4.350 -0.009 0.000 0.267 163 T C 2.297 177.044 174.700 0.077 0.000 1.044 163 T CA 1.754 63.926 62.100 0.120 0.000 1.161 163 T CB -0.793 68.222 68.868 0.245 0.000 0.862 163 T HN 0.365 nan 8.240 nan 0.000 0.438 164 c N 1.029 119.432 118.600 -0.329 0.000 2.413 164 c HA -0.069 4.495 4.570 -0.009 0.000 0.276 164 c C 2.822 176.913 174.090 0.001 0.000 1.236 164 c CA 0.813 56.999 56.329 -0.239 0.000 1.735 164 c CB -1.269 40.939 42.510 -0.504 0.000 2.031 164 c HN 0.426 nan 8.230 nan 0.000 0.474 165 V N 0.682 120.571 119.914 -0.042 0.000 2.343 165 V HA -0.199 3.916 4.120 -0.009 0.000 0.247 165 V C 2.387 178.458 176.094 -0.037 0.000 1.051 165 V CA 2.391 64.683 62.300 -0.014 0.000 1.036 165 V CB -0.817 30.991 31.823 -0.025 0.000 0.654 165 V HN 0.607 nan 8.190 nan 0.000 0.451 166 E N -1.087 119.076 120.200 -0.062 0.000 2.051 166 E HA -0.255 4.089 4.350 -0.009 0.000 0.192 166 E C 2.043 178.477 176.600 -0.278 0.000 0.991 166 E CA 1.838 58.136 56.400 -0.170 0.000 0.799 166 E CB -0.234 29.347 29.700 -0.199 0.000 0.748 166 E HN 0.712 nan 8.360 nan 0.000 0.449 167 W N 0.677 121.859 121.300 -0.195 0.000 2.402 167 W HA -0.094 4.562 4.660 -0.007 0.000 0.286 167 W C 2.141 178.327 176.519 -0.555 0.000 1.221 167 W CA 0.193 57.288 57.345 -0.415 0.000 1.257 167 W CB -0.338 28.952 29.460 -0.283 0.000 1.120 167 W HN 0.136 nan 8.180 nan 0.000 0.551 168 L N 1.228 122.447 121.223 -0.007 0.000 2.046 168 L HA -0.161 4.174 4.340 -0.009 0.000 0.208 168 L C 2.257 179.075 176.870 -0.086 0.000 1.077 168 L CA 1.900 56.766 54.840 0.042 0.000 0.747 168 L CB -0.836 41.274 42.059 0.085 0.000 0.896 168 L HN -0.060 nan 8.230 nan 0.000 0.432 169 R N -0.796 119.622 120.500 -0.138 0.000 2.083 169 R HA -0.178 4.157 4.340 -0.009 0.000 0.237 169 R C 2.469 178.647 176.300 -0.204 0.000 1.137 169 R CA 1.675 57.675 56.100 -0.167 0.000 0.951 169 R CB -0.589 29.614 30.300 -0.162 0.000 0.851 169 R HN 0.380 nan 8.270 nan 0.000 0.434 170 R N 0.262 120.591 120.500 -0.285 0.000 2.083 170 R HA -0.192 4.143 4.340 -0.009 0.000 0.237 170 R C 1.917 178.138 176.300 -0.132 0.000 1.137 170 R CA 1.759 57.685 56.100 -0.291 0.000 0.951 170 R CB -0.242 29.759 30.300 -0.498 0.000 0.851 170 R HN 0.225 nan 8.270 nan 0.000 0.434 171 Y N 0.787 121.083 120.300 -0.006 0.000 2.242 171 Y HA -0.138 4.407 4.550 -0.008 0.000 0.291 171 Y C 2.219 177.914 175.900 -0.341 0.000 1.137 171 Y CA 0.797 58.891 58.100 -0.011 0.000 1.181 171 Y CB -0.628 37.842 38.460 0.016 0.000 0.989 171 Y HN 0.054 nan 8.280 nan 0.000 0.527 172 L N -0.513 120.600 121.223 -0.182 0.000 2.083 172 L HA -0.240 4.095 4.340 -0.009 0.000 0.209 172 L C 2.294 178.967 176.870 -0.328 0.000 1.083 172 L CA 1.303 55.934 54.840 -0.348 0.000 0.752 172 L CB -0.393 41.442 42.059 -0.373 0.000 0.899 172 L HN 0.067 nan 8.230 nan 0.000 0.433 173 K N 0.338 120.603 120.400 -0.224 0.000 2.026 173 K HA -0.136 4.179 4.320 -0.009 0.000 0.208 173 K C 1.762 178.259 176.600 -0.171 0.000 1.048 173 K CA 1.632 57.815 56.287 -0.174 0.000 0.929 173 K CB -0.327 32.096 32.500 -0.127 0.000 0.713 173 K HN 0.378 nan 8.250 nan 0.000 0.439 174 N N -1.285 117.327 118.700 -0.147 0.000 2.270 174 N HA -0.064 4.671 4.740 -0.009 0.000 0.181 174 N C 1.430 176.762 175.510 -0.297 0.000 1.016 174 N CA 0.969 53.978 53.050 -0.069 0.000 0.870 174 N CB 0.098 38.703 38.487 0.196 0.000 0.979 174 N HN 0.261 nan 8.380 nan 0.000 0.431 175 G N -0.121 108.130 108.800 -0.915 0.000 3.159 175 G HA2 -0.059 3.896 3.960 -0.009 0.000 0.232 175 G HA3 -0.059 3.896 3.960 -0.009 0.000 0.232 175 G C 1.041 175.450 174.900 -0.818 0.000 1.116 175 G CA -0.225 43.910 45.100 -1.609 0.000 0.767 175 G HN 0.128 nan 8.290 nan 0.000 0.547 176 N N 1.849 120.243 118.700 -0.511 0.000 2.049 176 N HA -0.211 4.524 4.740 -0.009 0.000 0.198 176 N C 2.408 177.807 175.510 -0.185 0.000 1.030 176 N CA 2.109 54.981 53.050 -0.298 0.000 0.870 176 N CB -0.185 38.171 38.487 -0.219 0.000 1.045 176 N HN 0.225 nan 8.380 nan 0.000 0.434 177 A N -1.352 121.376 122.820 -0.154 0.000 1.978 177 A HA -0.147 4.168 4.320 -0.009 0.000 0.220 177 A C 2.247 179.808 177.584 -0.039 0.000 1.170 177 A CA 2.216 54.211 52.037 -0.070 0.000 0.636 177 A CB -0.938 18.035 19.000 -0.044 0.000 0.810 177 A HN 0.485 nan 8.150 nan 0.000 0.448 178 T N -0.171 114.337 114.554 -0.076 0.000 2.939 178 T HA 0.104 4.448 4.350 -0.009 0.000 0.254 178 T C 1.792 176.523 174.700 0.052 0.000 1.041 178 T CA 0.944 63.056 62.100 0.019 0.000 1.142 178 T CB -0.290 68.647 68.868 0.116 0.000 0.874 178 T HN 0.337 nan 8.240 nan 0.000 0.452 179 L N 0.954 122.162 121.223 -0.025 0.000 2.079 179 L HA -0.011 4.323 4.340 -0.009 0.000 0.210 179 L C 2.134 179.079 176.870 0.126 0.000 1.081 179 L CA 1.088 55.968 54.840 0.066 0.000 0.752 179 L CB -0.663 41.371 42.059 -0.042 0.000 0.896 179 L HN 0.247 nan 8.230 nan 0.000 0.433 180 L N -0.454 120.812 121.223 0.071 0.000 2.622 180 L HA -0.057 4.278 4.340 -0.009 0.000 0.233 180 L C 1.445 178.399 176.870 0.140 0.000 1.156 180 L CA -0.110 54.785 54.840 0.091 0.000 0.866 180 L CB -0.546 41.541 42.059 0.048 0.000 0.980 180 L HN 0.213 nan 8.230 nan 0.000 0.448 181 R N 1.223 121.835 120.500 0.187 0.000 2.566 181 R HA -0.007 4.327 4.340 -0.009 0.000 0.273 181 R C -0.764 175.740 176.300 0.341 0.000 0.981 181 R CA 0.882 57.116 56.100 0.224 0.000 1.091 181 R CB 0.296 30.705 30.300 0.181 0.000 0.924 181 R HN -0.068 nan 8.270 nan 0.000 0.411 182 T N 4.118 118.837 114.554 0.275 0.000 2.991 182 T HA 0.247 4.591 4.350 -0.009 0.000 0.303 182 T C -1.462 173.409 174.700 0.284 0.000 1.015 182 T CA -0.792 61.490 62.100 0.304 0.000 1.007 182 T CB 1.457 70.442 68.868 0.194 0.000 1.034 182 T HN 0.453 nan 8.240 nan 0.000 0.446 183 D N 2.666 123.285 120.400 0.364 0.000 2.469 183 D HA 0.295 4.929 4.640 -0.009 0.000 0.251 183 D C 0.134 176.606 176.300 0.287 0.000 1.173 183 D CA -0.387 53.782 54.000 0.281 0.000 0.882 183 D CB 1.657 42.614 40.800 0.262 0.000 1.129 183 D HN 0.585 nan 8.370 nan 0.000 0.549 184 S N 2.368 118.200 115.700 0.220 0.000 2.572 184 S HA 0.354 4.818 4.470 -0.009 0.000 0.279 184 S C -2.191 172.468 174.600 0.099 0.000 1.341 184 S CA -1.000 57.303 58.200 0.172 0.000 1.043 184 S CB 0.931 64.220 63.200 0.148 0.000 0.887 184 S HN 0.232 nan 8.310 nan 0.000 0.516 185 P HA 0.256 nan 4.420 nan 0.000 0.275 185 P C -1.158 176.194 177.300 0.087 0.000 1.227 185 P CA -0.516 62.626 63.100 0.071 0.000 0.781 185 P CB 0.489 32.092 31.700 -0.161 0.000 0.906 186 K N 1.730 122.218 120.400 0.147 0.000 2.265 186 K HA 0.657 4.972 4.320 -0.009 0.000 0.267 186 K C -0.157 176.554 176.600 0.185 0.000 0.994 186 K CA -0.614 55.749 56.287 0.128 0.000 0.860 186 K CB 1.734 34.303 32.500 0.115 0.000 1.099 186 K HN 0.485 nan 8.250 nan 0.000 0.448 187 A N 2.980 125.892 122.820 0.154 0.000 2.350 187 A HA 0.716 5.031 4.320 -0.009 0.000 0.318 187 A C -0.970 176.779 177.584 0.276 0.000 1.132 187 A CA -0.576 51.581 52.037 0.200 0.000 0.811 187 A CB 0.907 19.947 19.000 0.066 0.000 1.313 187 A HN 0.943 nan 8.150 nan 0.000 0.454 188 H N -1.821 117.347 119.070 0.162 0.000 3.024 188 H HA 0.562 5.112 4.556 -0.009 0.000 0.324 188 H C -2.341 173.168 175.328 0.300 0.000 1.347 188 H CA -0.725 55.423 56.048 0.166 0.000 1.182 188 H CB 0.397 30.226 29.762 0.111 0.000 1.889 188 H HN 0.511 nan 8.280 nan 0.000 0.528 189 V N 2.179 122.273 119.914 0.300 0.000 2.513 189 V HA 0.450 4.565 4.120 -0.009 0.000 0.299 189 V C 0.532 176.946 176.094 0.534 0.000 1.035 189 V CA -0.176 62.359 62.300 0.392 0.000 0.889 189 V CB 1.552 33.673 31.823 0.498 0.000 0.988 189 V HN 1.008 nan 8.190 nan 0.000 0.440 190 T N 0.436 115.237 114.554 0.412 0.000 2.925 190 T HA 0.525 4.869 4.350 -0.009 0.000 0.285 190 T C -0.684 173.842 174.700 -0.290 0.000 1.021 190 T CA -0.630 61.604 62.100 0.223 0.000 1.042 190 T CB 1.760 70.830 68.868 0.338 0.000 1.037 190 T HN 0.700 nan 8.240 nan 0.000 0.481 191 H N 1.439 119.950 119.070 -0.932 0.000 2.505 191 H HA 0.386 4.937 4.556 -0.009 0.000 0.338 191 H C -1.052 173.632 175.328 -1.074 0.000 1.057 191 H CA -0.466 54.867 56.048 -1.193 0.000 1.202 191 H CB 0.904 29.463 29.762 -2.006 0.000 1.466 191 H HN 0.743 nan 8.280 nan 0.000 0.499 192 H N 2.490 121.353 119.070 -0.346 0.000 2.851 192 H HA 0.410 4.961 4.556 -0.008 0.000 0.372 192 H C -0.622 174.577 175.328 -0.215 0.000 1.158 192 H CA -0.668 55.274 56.048 -0.176 0.000 1.159 192 H CB 2.222 31.880 29.762 -0.173 0.000 1.757 192 H HN 0.686 nan 8.280 nan 0.000 0.546 193 S N 1.835 117.543 115.700 0.013 0.000 2.565 193 S HA 0.582 5.046 4.470 -0.009 0.000 0.274 193 S C -1.127 173.471 174.600 -0.004 0.000 1.144 193 S CA -1.069 57.111 58.200 -0.032 0.000 0.849 193 S CB 3.108 66.292 63.200 -0.027 0.000 1.103 193 S HN 0.499 nan 8.310 nan 0.000 0.455 194 R N 0.512 121.000 120.500 -0.021 0.000 2.832 194 R HA 0.728 5.063 4.340 -0.009 0.000 0.271 194 R C -3.000 173.292 176.300 -0.013 0.000 0.996 194 R CA -2.244 53.848 56.100 -0.013 0.000 0.977 194 R CB 0.447 30.735 30.300 -0.020 0.000 1.168 194 R HN 0.517 nan 8.270 nan 0.000 0.482 195 P HA -0.031 nan 4.420 nan 0.000 0.231 195 P C -1.237 176.056 177.300 -0.012 0.000 1.210 195 P CA 0.924 64.020 63.100 -0.006 0.000 1.332 195 P CB -0.036 31.662 31.700 -0.003 0.000 1.594 196 E N 0.638 120.827 120.200 -0.017 0.000 2.449 196 E HA 0.108 4.453 4.350 -0.009 0.000 0.278 196 E C -0.254 176.330 176.600 -0.027 0.000 1.059 196 E CA -0.771 55.615 56.400 -0.024 0.000 0.854 196 E CB 0.631 30.311 29.700 -0.034 0.000 1.465 196 E HN 0.161 nan 8.360 nan 0.000 0.462 197 D N 0.241 120.622 120.400 -0.032 0.000 2.325 197 D HA 0.068 4.702 4.640 -0.009 0.000 0.225 197 D C -0.124 176.144 176.300 -0.053 0.000 1.096 197 D CA 0.221 54.201 54.000 -0.033 0.000 0.844 197 D CB 0.319 41.103 40.800 -0.028 0.000 0.925 197 D HN -0.001 nan 8.370 nan 0.000 0.513 198 K N 0.291 120.647 120.400 -0.072 0.000 2.400 198 K HA 0.596 4.910 4.320 -0.009 0.000 0.246 198 K C -0.355 176.154 176.600 -0.152 0.000 0.995 198 K CA -1.023 55.196 56.287 -0.114 0.000 0.840 198 K CB 2.978 35.409 32.500 -0.115 0.000 1.293 198 K HN 0.035 nan 8.250 nan 0.000 0.445 199 V N -2.390 117.380 119.914 -0.241 0.000 3.049 199 V HA 0.625 4.740 4.120 -0.009 0.000 0.309 199 V C -0.617 175.214 176.094 -0.439 0.000 1.148 199 V CA -0.673 61.412 62.300 -0.359 0.000 0.990 199 V CB 1.978 33.484 31.823 -0.529 0.000 1.039 199 V HN 0.646 nan 8.190 nan 0.000 0.430 200 T N 4.829 119.118 114.554 -0.441 0.000 2.767 200 T HA 0.666 5.011 4.350 -0.009 0.000 0.284 200 T C -0.361 174.046 174.700 -0.488 0.000 0.973 200 T CA -0.231 61.631 62.100 -0.396 0.000 0.996 200 T CB 0.849 69.579 68.868 -0.229 0.000 0.927 200 T HN 0.641 nan 8.240 nan 0.000 0.456 201 L N 3.708 124.612 121.223 -0.532 0.000 2.296 201 L HA 0.601 4.936 4.340 -0.009 0.000 0.286 201 L C 0.306 177.071 176.870 -0.174 0.000 1.023 201 L CA -0.809 53.775 54.840 -0.426 0.000 0.812 201 L CB 1.523 43.224 42.059 -0.597 0.000 1.223 201 L HN 0.422 nan 8.230 nan 0.000 0.421 202 R N 2.728 123.268 120.500 0.067 0.000 2.393 202 R HA 0.397 4.732 4.340 -0.009 0.000 0.315 202 R C -1.217 175.226 176.300 0.238 0.000 0.952 202 R CA -0.420 55.722 56.100 0.070 0.000 0.842 202 R CB 1.595 31.741 30.300 -0.256 0.000 1.163 202 R HN 0.692 nan 8.270 nan 0.000 0.450 203 c N 6.755 125.546 118.600 0.319 0.000 2.265 203 c HA 0.523 5.088 4.570 -0.009 0.000 0.332 203 c C -0.932 173.185 174.090 0.046 0.000 1.248 203 c CA -0.612 55.802 56.329 0.141 0.000 1.727 203 c CB -0.736 41.685 42.510 -0.147 0.000 2.348 203 c HN 0.863 nan 8.230 nan 0.000 0.519 204 W N 4.309 125.569 121.300 -0.066 0.000 2.496 204 W HA 0.614 5.268 4.660 -0.010 0.000 0.327 204 W C -0.016 176.543 176.519 0.065 0.000 1.086 204 W CA -0.451 56.901 57.345 0.012 0.000 1.222 204 W CB 1.314 30.662 29.460 -0.186 0.000 1.304 204 W HN 0.883 nan 8.180 nan 0.000 0.547 205 A N 4.409 127.485 122.820 0.426 0.000 2.335 205 A HA 0.878 5.193 4.320 -0.009 0.000 0.304 205 A C -1.337 176.604 177.584 0.596 0.000 1.118 205 A CA -0.562 51.676 52.037 0.335 0.000 0.757 205 A CB 0.533 19.563 19.000 0.050 0.000 1.188 205 A HN 0.697 nan 8.150 nan 0.000 0.460 206 L N 1.134 122.665 121.223 0.513 0.000 2.350 206 L HA 0.738 5.072 4.340 -0.009 0.000 0.260 206 L C 1.230 178.295 176.870 0.325 0.000 1.015 206 L CA -0.400 54.691 54.840 0.418 0.000 0.821 206 L CB 1.996 44.238 42.059 0.304 0.000 1.370 206 L HN 1.195 nan 8.230 nan 0.000 0.416 207 G N 1.293 110.177 108.800 0.140 0.000 2.258 207 G HA2 -0.308 3.647 3.960 -0.009 0.000 0.274 207 G HA3 -0.308 3.647 3.960 -0.009 0.000 0.274 207 G C -0.256 174.731 174.900 0.145 0.000 1.021 207 G CA 0.844 45.993 45.100 0.082 0.000 0.798 207 G HN 0.534 nan 8.290 nan 0.000 0.507 208 F N -1.772 118.256 119.950 0.130 0.000 2.450 208 F HA 0.877 5.399 4.527 -0.008 0.000 0.328 208 F C -0.225 175.785 175.800 0.349 0.000 1.068 208 F CA -2.575 55.477 58.000 0.087 0.000 1.007 208 F CB 1.248 40.103 39.000 -0.242 0.000 1.251 208 F HN 0.207 nan 8.300 nan 0.000 0.492 209 Y N 2.104 122.662 120.300 0.431 0.000 2.465 209 Y HA 0.395 4.940 4.550 -0.009 0.000 0.323 209 Y C -2.947 173.240 175.900 0.478 0.000 1.191 209 Y CA -2.294 56.068 58.100 0.437 0.000 1.082 209 Y CB 1.909 40.550 38.460 0.302 0.000 1.334 209 Y HN 0.555 nan 8.280 nan 0.000 0.449 210 P HA 0.145 nan 4.420 nan 0.000 0.275 210 P C 0.011 177.292 177.300 -0.031 0.000 1.270 210 P CA 0.673 63.377 63.100 -0.659 0.000 0.791 210 P CB 0.831 32.183 31.700 -0.580 0.000 1.089 211 A N -0.523 122.047 122.820 -0.416 0.000 2.015 211 A HA -0.081 4.233 4.320 -0.009 0.000 0.219 211 A C 0.795 178.401 177.584 0.036 0.000 1.163 211 A CA 0.994 52.739 52.037 -0.487 0.000 0.646 211 A CB -1.060 17.159 19.000 -1.302 0.000 0.806 211 A HN 0.479 nan 8.150 nan 0.000 0.448 212 D N -0.121 120.263 120.400 -0.027 0.000 2.487 212 D HA 0.364 4.998 4.640 -0.009 0.000 0.243 212 D C -0.382 175.974 176.300 0.094 0.000 1.154 212 D CA 0.971 54.968 54.000 -0.006 0.000 0.876 212 D CB 0.908 41.659 40.800 -0.081 0.000 1.161 212 D HN 0.423 nan 8.370 nan 0.000 0.478 213 I N 0.435 121.028 120.570 0.039 0.000 3.021 213 I HA 0.178 4.342 4.170 -0.009 0.000 0.305 213 I C -1.430 174.683 176.117 -0.007 0.000 1.434 213 I CA -0.316 60.982 61.300 -0.002 0.000 0.969 213 I CB 2.388 40.186 38.000 -0.337 0.000 1.328 213 I HN 0.138 nan 8.210 nan 0.000 0.486 214 T N 5.665 120.241 114.554 0.037 0.000 2.921 214 T HA 0.606 4.951 4.350 -0.009 0.000 0.297 214 T C -1.126 173.647 174.700 0.121 0.000 1.013 214 T CA -0.443 61.717 62.100 0.100 0.000 0.990 214 T CB 1.497 70.458 68.868 0.155 0.000 1.023 214 T HN 0.305 nan 8.240 nan 0.000 0.447 215 L N 3.362 124.627 121.223 0.071 0.000 2.362 215 L HA 0.807 5.142 4.340 -0.009 0.000 0.275 215 L C 0.242 177.154 176.870 0.070 0.000 0.998 215 L CA -0.886 53.961 54.840 0.013 0.000 0.820 215 L CB 2.194 44.235 42.059 -0.031 0.000 1.270 215 L HN 0.800 nan 8.230 nan 0.000 0.415 216 T N -2.327 112.253 114.554 0.044 0.000 2.896 216 T HA 0.591 4.936 4.350 -0.009 0.000 0.297 216 T C -1.502 173.222 174.700 0.039 0.000 1.108 216 T CA -0.709 61.468 62.100 0.129 0.000 1.004 216 T CB 1.684 70.692 68.868 0.233 0.000 1.159 216 T HN 0.441 nan 8.240 nan 0.000 0.499 217 W N 0.812 122.221 121.300 0.182 0.000 2.632 217 W HA 0.610 5.264 4.660 -0.009 0.000 0.328 217 W C -0.111 176.544 176.519 0.227 0.000 1.044 217 W CA -0.546 56.924 57.345 0.209 0.000 1.225 217 W CB 2.189 31.752 29.460 0.172 0.000 1.396 217 W HN 0.686 nan 8.180 nan 0.000 0.499 218 Q N 2.622 122.757 119.800 0.559 0.000 2.365 218 Q HA 0.506 4.841 4.340 -0.009 0.000 0.269 218 Q C -1.407 174.784 176.000 0.320 0.000 1.061 218 Q CA -1.373 54.648 55.803 0.365 0.000 0.816 218 Q CB 2.764 31.665 28.738 0.273 0.000 1.325 218 Q HN 0.328 nan 8.270 nan 0.000 0.446 219 L N 3.908 125.212 121.223 0.135 0.000 2.313 219 L HA 0.348 4.683 4.340 -0.009 0.000 0.273 219 L C -0.016 176.829 176.870 -0.040 0.000 1.028 219 L CA 0.382 55.145 54.840 -0.127 0.000 0.871 219 L CB -0.244 41.693 42.059 -0.202 0.000 1.242 219 L HN 0.691 nan 8.230 nan 0.000 0.434 220 N N 2.370 121.064 118.700 -0.009 0.000 3.348 220 N HA -0.263 4.471 4.740 -0.009 0.000 0.192 220 N C 0.582 176.115 175.510 0.038 0.000 0.298 220 N CA 2.231 55.291 53.050 0.018 0.000 2.113 220 N CB -1.408 37.086 38.487 0.012 0.000 1.347 220 N HN 0.743 nan 8.380 nan 0.000 0.389 221 G N 0.153 108.969 108.800 0.028 0.000 2.820 221 G HA2 0.529 4.484 3.960 -0.009 0.000 0.291 221 G HA3 0.529 4.484 3.960 -0.009 0.000 0.291 221 G C -0.715 174.208 174.900 0.038 0.000 1.323 221 G CA 0.608 45.726 45.100 0.029 0.000 1.055 221 G HN 0.721 nan 8.290 nan 0.000 0.520 222 E N -1.433 118.786 120.200 0.033 0.000 7.804 222 E HA -0.187 4.158 4.350 -0.009 0.000 0.466 222 E C -0.637 176.007 176.600 0.073 0.000 0.570 222 E CA 0.532 56.957 56.400 0.043 0.000 0.997 222 E CB -0.088 29.637 29.700 0.042 0.000 0.977 222 E HN 0.498 nan 8.360 nan 0.000 0.297 223 E N 2.999 123.243 120.200 0.073 0.000 2.146 223 E HA 0.255 4.600 4.350 -0.009 0.000 0.282 223 E C -0.466 176.212 176.600 0.130 0.000 0.989 223 E CA -0.495 55.972 56.400 0.111 0.000 0.799 223 E CB 0.686 30.435 29.700 0.082 0.000 1.088 223 E HN 0.289 nan 8.360 nan 0.000 0.397 224 L N 6.343 127.681 121.223 0.191 0.000 2.433 224 L HA 0.173 4.508 4.340 -0.009 0.000 0.284 224 L C 0.740 177.706 176.870 0.160 0.000 1.120 224 L CA 0.254 55.202 54.840 0.179 0.000 0.879 224 L CB 0.020 42.220 42.059 0.236 0.000 1.232 224 L HN 0.674 nan 8.230 nan 0.000 0.454 225 I N 1.096 121.730 120.570 0.107 0.000 4.244 225 I HA -0.044 4.121 4.170 -0.009 0.000 0.318 225 I C 2.083 178.238 176.117 0.062 0.000 1.282 225 I CA 0.153 61.506 61.300 0.088 0.000 1.276 225 I CB 0.293 38.332 38.000 0.066 0.000 1.183 225 I HN 0.654 nan 8.210 nan 0.000 0.431 226 Q N 1.341 121.172 119.800 0.053 0.000 2.230 226 Q HA -0.161 4.173 4.340 -0.009 0.000 0.202 226 Q C -0.060 175.958 176.000 0.029 0.000 0.963 226 Q CA 1.459 57.283 55.803 0.035 0.000 0.866 226 Q CB 0.344 29.100 28.738 0.030 0.000 0.931 226 Q HN 0.360 nan 8.270 nan 0.000 0.452 227 D N -0.033 120.387 120.400 0.033 0.000 2.819 227 D HA 0.202 4.837 4.640 -0.009 0.000 0.326 227 D C -1.121 175.184 176.300 0.010 0.000 1.408 227 D CA -0.006 54.002 54.000 0.013 0.000 0.811 227 D CB 0.590 41.388 40.800 -0.004 0.000 1.148 227 D HN 0.170 nan 8.370 nan 0.000 0.457 228 M N 0.954 120.581 119.600 0.045 0.000 2.149 228 M HA 0.325 4.800 4.480 -0.009 0.000 0.342 228 M C -0.621 175.727 176.300 0.081 0.000 1.068 228 M CA -0.520 54.826 55.300 0.076 0.000 0.991 228 M CB 1.544 34.241 32.600 0.162 0.000 1.596 228 M HN -0.163 nan 8.290 nan 0.000 0.439 229 E N 3.836 124.096 120.200 0.100 0.000 2.313 229 E HA 0.421 4.766 4.350 -0.009 0.000 0.276 229 E C -1.893 174.776 176.600 0.115 0.000 1.031 229 E CA -0.485 55.984 56.400 0.115 0.000 0.857 229 E CB 1.244 31.058 29.700 0.189 0.000 1.040 229 E HN 0.667 nan 8.360 nan 0.000 0.408 230 L N 5.039 126.224 121.223 -0.063 0.000 2.431 230 L HA 0.372 4.707 4.340 -0.009 0.000 0.266 230 L C -1.118 175.487 176.870 -0.443 0.000 0.978 230 L CA -0.841 53.868 54.840 -0.219 0.000 0.822 230 L CB 1.933 43.942 42.059 -0.084 0.000 1.310 230 L HN 0.373 nan 8.230 nan 0.000 0.409 231 V N 0.357 119.809 119.914 -0.770 0.000 2.834 231 V HA 0.673 4.787 4.120 -0.009 0.000 0.313 231 V C 0.020 175.901 176.094 -0.356 0.000 1.060 231 V CA -0.810 61.091 62.300 -0.664 0.000 0.989 231 V CB 1.444 32.658 31.823 -1.014 0.000 1.041 231 V HN 0.729 nan 8.190 nan 0.000 0.459 232 E N 1.382 121.452 120.200 -0.216 0.000 2.398 232 E HA 0.207 4.552 4.350 -0.009 0.000 0.263 232 E C 0.265 176.831 176.600 -0.056 0.000 1.046 232 E CA 0.068 56.406 56.400 -0.102 0.000 0.908 232 E CB 0.750 30.417 29.700 -0.055 0.000 0.963 232 E HN 0.851 nan 8.360 nan 0.000 0.431 233 T N 3.677 118.242 114.554 0.017 0.000 2.928 233 T HA 0.152 4.497 4.350 -0.009 0.000 0.305 233 T C 0.626 175.426 174.700 0.167 0.000 1.035 233 T CA 0.195 62.371 62.100 0.127 0.000 1.145 233 T CB 0.210 69.166 68.868 0.147 0.000 0.963 233 T HN 0.368 nan 8.240 nan 0.000 0.545 234 R N 2.821 123.462 120.500 0.235 0.000 2.771 234 R HA 0.564 4.899 4.340 -0.009 0.000 0.274 234 R C -3.325 173.093 176.300 0.196 0.000 0.987 234 R CA -2.436 53.794 56.100 0.215 0.000 0.908 234 R CB 1.533 31.901 30.300 0.114 0.000 1.213 234 R HN 0.285 nan 8.270 nan 0.000 0.468 235 P HA 0.096 nan 4.420 nan 0.000 0.280 235 P C -0.039 177.139 177.300 -0.204 0.000 1.244 235 P CA -0.163 62.735 63.100 -0.337 0.000 0.784 235 P CB 1.723 33.249 31.700 -0.291 0.000 0.913 236 A N 3.108 125.768 122.820 -0.266 0.000 2.119 236 A HA 0.291 4.606 4.320 -0.009 0.000 0.216 236 A C 1.660 179.169 177.584 -0.125 0.000 1.152 236 A CA 1.279 53.237 52.037 -0.132 0.000 0.708 236 A CB -1.195 17.733 19.000 -0.121 0.000 0.805 236 A HN 0.703 nan 8.150 nan 0.000 0.460 237 G N -0.064 108.625 108.800 -0.185 0.000 2.179 237 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.220 237 G HA3 -0.244 3.711 3.960 -0.009 0.000 0.220 237 G C 0.246 175.067 174.900 -0.133 0.000 0.990 237 G CA 0.758 45.777 45.100 -0.136 0.000 0.646 237 G HN 0.835 nan 8.290 nan 0.000 0.517 238 D N -0.566 119.741 120.400 -0.156 0.000 2.501 238 D HA 0.458 5.093 4.640 -0.009 0.000 0.224 238 D C 1.637 177.839 176.300 -0.163 0.000 1.202 238 D CA 0.535 54.457 54.000 -0.130 0.000 0.829 238 D CB -0.202 40.539 40.800 -0.097 0.000 1.023 238 D HN 1.525 nan 8.370 nan 0.000 0.499 239 G N 0.032 108.691 108.800 -0.234 0.000 2.232 239 G HA2 -0.241 3.714 3.960 -0.009 0.000 0.226 239 G HA3 -0.241 3.714 3.960 -0.009 0.000 0.226 239 G C 0.513 175.226 174.900 -0.313 0.000 0.996 239 G CA 0.304 45.245 45.100 -0.266 0.000 0.626 239 G HN 0.804 nan 8.290 nan 0.000 0.509 240 T N -1.298 113.071 114.554 -0.308 0.000 2.937 240 T HA 0.814 5.159 4.350 -0.009 0.000 0.283 240 T C -0.135 174.227 174.700 -0.563 0.000 1.012 240 T CA -0.775 61.189 62.100 -0.228 0.000 0.997 240 T CB 2.230 71.033 68.868 -0.108 0.000 1.136 240 T HN 0.342 nan 8.240 nan 0.000 0.551 241 F N -0.254 119.412 119.950 -0.474 0.000 2.639 241 F HA 0.643 5.164 4.527 -0.009 0.000 0.339 241 F C 0.490 175.800 175.800 -0.818 0.000 1.071 241 F CA -0.954 56.651 58.000 -0.659 0.000 0.994 241 F CB 2.163 40.715 39.000 -0.747 0.000 1.341 241 F HN 0.565 nan 8.300 nan 0.000 0.498 242 Q N 0.783 120.516 119.800 -0.111 0.000 2.421 242 Q HA 0.636 4.971 4.340 -0.009 0.000 0.280 242 Q C -1.471 174.795 176.000 0.443 0.000 1.085 242 Q CA -1.281 54.677 55.803 0.258 0.000 0.807 242 Q CB 3.772 32.684 28.738 0.291 0.000 1.405 242 Q HN 0.525 nan 8.270 nan 0.000 0.419 243 K N 1.302 122.013 120.400 0.518 0.000 2.610 243 K HA 0.462 4.776 4.320 -0.009 0.000 0.278 243 K C -2.087 174.643 176.600 0.217 0.000 0.964 243 K CA -0.594 55.849 56.287 0.261 0.000 0.859 243 K CB 1.825 34.486 32.500 0.268 0.000 1.434 243 K HN 0.762 nan 8.250 nan 0.000 0.410 244 W N 0.954 122.189 121.300 -0.108 0.000 3.167 244 W HA 0.811 5.466 4.660 -0.009 0.000 0.324 244 W C -2.001 174.414 176.519 -0.173 0.000 1.230 244 W CA -1.046 56.121 57.345 -0.297 0.000 1.184 244 W CB 1.349 30.262 29.460 -0.911 0.000 1.414 244 W HN 0.693 nan 8.180 nan 0.000 0.551 245 A N 2.215 125.285 122.820 0.417 0.000 2.393 245 A HA 0.756 5.071 4.320 -0.009 0.000 0.306 245 A C -0.733 177.232 177.584 0.636 0.000 1.050 245 A CA -0.453 51.859 52.037 0.458 0.000 0.724 245 A CB 1.673 20.856 19.000 0.304 0.000 1.248 245 A HN 0.926 nan 8.150 nan 0.000 0.424 246 S N 0.393 116.386 115.700 0.488 0.000 2.599 246 S HA 0.886 5.351 4.470 -0.009 0.000 0.287 246 S C -0.483 174.029 174.600 -0.147 0.000 1.105 246 S CA -0.156 58.131 58.200 0.145 0.000 0.899 246 S CB 1.404 64.576 63.200 -0.047 0.000 1.100 246 S HN 2.065 nan 8.310 nan 0.000 0.482 247 V N -1.276 118.311 119.914 -0.545 0.000 3.007 247 V HA 0.837 4.951 4.120 -0.009 0.000 0.311 247 V C -0.824 174.944 176.094 -0.543 0.000 1.120 247 V CA -0.931 61.030 62.300 -0.565 0.000 0.980 247 V CB 1.369 32.685 31.823 -0.846 0.000 1.033 247 V HN 0.810 nan 8.190 nan 0.000 0.429 248 V N 3.924 123.603 119.914 -0.392 0.000 2.407 248 V HA 0.735 4.850 4.120 -0.009 0.000 0.278 248 V C 0.237 176.087 176.094 -0.407 0.000 1.037 248 V CA 0.122 62.210 62.300 -0.353 0.000 0.900 248 V CB 1.284 32.976 31.823 -0.218 0.000 0.983 248 V HN 1.187 nan 8.190 nan 0.000 0.459 249 V N 3.627 123.262 119.914 -0.464 0.000 3.102 249 V HA 0.773 4.888 4.120 -0.009 0.000 0.312 249 V C -2.959 172.983 176.094 -0.254 0.000 1.135 249 V CA -3.029 59.000 62.300 -0.453 0.000 1.022 249 V CB 2.258 33.542 31.823 -0.898 0.000 1.056 249 V HN 0.615 nan 8.190 nan 0.000 0.436 250 P HA 0.242 nan 4.420 nan 0.000 0.268 250 P C -0.468 176.789 177.300 -0.072 0.000 1.205 250 P CA -0.139 62.910 63.100 -0.085 0.000 0.771 250 P CB 0.360 32.027 31.700 -0.055 0.000 0.858 251 L N 3.313 124.503 121.223 -0.055 0.000 2.540 251 L HA 0.269 4.604 4.340 -0.009 0.000 0.276 251 L C 1.378 178.260 176.870 0.020 0.000 1.212 251 L CA 1.891 56.722 54.840 -0.015 0.000 0.893 251 L CB -1.080 40.975 42.059 -0.007 0.000 1.138 251 L HN 0.777 nan 8.230 nan 0.000 0.491 252 G N 3.238 112.081 108.800 0.072 0.000 2.195 252 G HA2 -0.251 3.703 3.960 -0.009 0.000 0.246 252 G HA3 -0.251 3.703 3.960 -0.009 0.000 0.246 252 G C 0.842 175.822 174.900 0.133 0.000 0.984 252 G CA 0.322 45.483 45.100 0.102 0.000 0.633 252 G HN 0.564 nan 8.290 nan 0.000 0.525 253 K N 0.408 120.867 120.400 0.099 0.000 2.440 253 K HA 0.305 4.620 4.320 -0.009 0.000 0.206 253 K C 1.548 178.384 176.600 0.393 0.000 1.025 253 K CA 0.383 56.740 56.287 0.116 0.000 1.135 253 K CB 0.561 32.999 32.500 -0.104 0.000 0.856 253 K HN 0.469 nan 8.250 nan 0.000 0.502 254 E N 0.848 121.246 120.200 0.330 0.000 2.160 254 E HA -0.165 4.180 4.350 -0.009 0.000 0.195 254 E C 1.337 178.250 176.600 0.522 0.000 0.991 254 E CA 1.063 57.685 56.400 0.370 0.000 0.810 254 E CB 0.097 30.016 29.700 0.366 0.000 0.742 254 E HN 0.121 nan 8.360 nan 0.000 0.466 255 Q N -0.704 119.391 119.800 0.493 0.000 2.482 255 Q HA -0.038 4.296 4.340 -0.009 0.000 0.209 255 Q C 0.639 176.806 176.000 0.280 0.000 0.961 255 Q CA 0.651 56.665 55.803 0.352 0.000 0.945 255 Q CB 0.118 28.981 28.738 0.209 0.000 1.012 255 Q HN 0.500 nan 8.270 nan 0.000 0.515 256 Y N -1.557 118.866 120.300 0.205 0.000 2.462 256 Y HA 0.080 4.625 4.550 -0.009 0.000 0.261 256 Y C 0.008 175.835 175.900 -0.122 0.000 1.146 256 Y CA -0.308 57.790 58.100 -0.003 0.000 1.283 256 Y CB 0.413 38.787 38.460 -0.142 0.000 1.090 256 Y HN -0.022 nan 8.280 nan 0.000 0.526 257 Y N -0.621 119.882 120.300 0.338 0.000 2.387 257 Y HA 0.554 5.099 4.550 -0.009 0.000 0.336 257 Y C 0.295 176.479 175.900 0.473 0.000 1.067 257 Y CA -1.217 57.116 58.100 0.389 0.000 1.114 257 Y CB 1.586 40.228 38.460 0.303 0.000 1.208 257 Y HN -0.320 nan 8.280 nan 0.000 0.458 258 T N 1.883 116.790 114.554 0.588 0.000 2.886 258 T HA 0.345 4.689 4.350 -0.009 0.000 0.292 258 T C -1.240 173.430 174.700 -0.050 0.000 1.012 258 T CA -0.610 61.638 62.100 0.248 0.000 0.982 258 T CB 1.237 70.189 68.868 0.140 0.000 1.018 258 T HN 0.790 nan 8.240 nan 0.000 0.451 259 c N 4.486 122.728 118.600 -0.597 0.000 2.341 259 c HA 0.616 5.180 4.570 -0.009 0.000 0.338 259 c C -0.534 173.109 174.090 -0.744 0.000 1.257 259 c CA -0.425 55.331 56.329 -0.956 0.000 1.883 259 c CB -0.477 41.245 42.510 -1.313 0.000 2.334 259 c HN 0.905 nan 8.230 nan 0.000 0.524 260 H N 3.897 122.718 119.070 -0.416 0.000 2.529 260 H HA 0.505 5.056 4.556 -0.009 0.000 0.348 260 H C -0.917 174.082 175.328 -0.547 0.000 1.079 260 H CA -0.318 55.461 56.048 -0.447 0.000 1.198 260 H CB 1.954 31.472 29.762 -0.406 0.000 1.521 260 H HN 0.516 nan 8.280 nan 0.000 0.514 261 V N 4.689 124.308 119.914 -0.493 0.000 2.409 261 V HA 0.188 4.303 4.120 -0.009 0.000 0.291 261 V C -0.916 174.915 176.094 -0.439 0.000 1.020 261 V CA -0.777 61.295 62.300 -0.380 0.000 0.848 261 V CB 0.662 32.339 31.823 -0.242 0.000 0.990 261 V HN 0.574 nan 8.190 nan 0.000 0.430 262 Y N 3.813 124.095 120.300 -0.029 0.000 2.334 262 Y HA 0.701 5.245 4.550 -0.009 0.000 0.336 262 Y C 0.033 175.943 175.900 0.017 0.000 0.960 262 Y CA -0.460 57.637 58.100 -0.005 0.000 1.164 262 Y CB 1.282 39.732 38.460 -0.016 0.000 1.155 262 Y HN 0.755 nan 8.280 nan 0.000 0.478 263 H N 1.404 120.494 119.070 0.034 0.000 2.895 263 H HA 0.220 4.770 4.556 -0.009 0.000 0.373 263 H C 0.543 175.880 175.328 0.014 0.000 1.174 263 H CA -0.977 55.058 56.048 -0.023 0.000 1.144 263 H CB 1.829 31.549 29.762 -0.070 0.000 1.793 263 H HN 0.693 nan 8.280 nan 0.000 0.551 264 Q N 1.673 121.184 119.800 -0.482 0.000 2.291 264 Q HA 0.011 4.346 4.340 -0.009 0.000 0.205 264 Q C 1.016 176.918 176.000 -0.163 0.000 0.970 264 Q CA 1.347 56.980 55.803 -0.283 0.000 0.876 264 Q CB 0.100 28.647 28.738 -0.318 0.000 0.935 264 Q HN 0.682 nan 8.270 nan 0.000 0.455 265 G N 1.049 109.770 108.800 -0.131 0.000 2.985 265 G HA2 0.202 4.157 3.960 -0.009 0.000 0.209 265 G HA3 0.202 4.157 3.960 -0.009 0.000 0.209 265 G C 0.182 175.172 174.900 0.150 0.000 1.165 265 G CA -0.389 44.784 45.100 0.122 0.000 0.776 265 G HN 0.152 nan 8.290 nan 0.000 0.541 266 L N 1.817 123.117 121.223 0.128 0.000 2.257 266 L HA 0.258 4.593 4.340 -0.009 0.000 0.290 266 L C -0.742 176.166 176.870 0.063 0.000 1.044 266 L CA -1.778 53.121 54.840 0.098 0.000 0.810 266 L CB 2.000 44.115 42.059 0.094 0.000 1.193 266 L HN -0.020 nan 8.230 nan 0.000 0.425 267 P HA -0.163 nan 4.420 nan 0.000 0.218 267 P C -0.276 177.048 177.300 0.040 0.000 1.146 267 P CA 1.219 64.343 63.100 0.040 0.000 0.813 267 P CB 0.272 31.993 31.700 0.035 0.000 0.778 268 E N -1.276 118.950 120.200 0.042 0.000 2.354 268 E HA 0.463 4.808 4.350 -0.009 0.000 0.283 268 E C -3.247 173.374 176.600 0.034 0.000 0.938 268 E CA -2.619 53.808 56.400 0.045 0.000 0.777 268 E CB 0.732 30.452 29.700 0.034 0.000 1.222 268 E HN -0.224 nan 8.360 nan 0.000 0.423 269 P HA -0.040 nan 4.420 nan 0.000 0.263 269 P C -0.584 176.658 177.300 -0.096 0.000 1.175 269 P CA 0.255 63.324 63.100 -0.052 0.000 0.761 269 P CB 0.397 32.077 31.700 -0.032 0.000 0.794 270 L N 2.860 123.985 121.223 -0.163 0.000 2.380 270 L HA 0.275 4.610 4.340 -0.009 0.000 0.273 270 L C 0.702 177.421 176.870 -0.251 0.000 1.138 270 L CA 0.376 55.123 54.840 -0.156 0.000 0.832 270 L CB 0.469 42.445 42.059 -0.138 0.000 1.124 270 L HN 0.323 nan 8.230 nan 0.000 0.454 271 T N 4.594 119.008 114.554 -0.233 0.000 2.841 271 T HA 0.702 5.047 4.350 -0.009 0.000 0.285 271 T C -0.769 173.773 174.700 -0.262 0.000 0.991 271 T CA -0.463 61.402 62.100 -0.391 0.000 0.966 271 T CB 1.442 70.158 68.868 -0.255 0.000 0.962 271 T HN 0.326 nan 8.240 nan 0.000 0.438 272 L N 1.045 122.089 121.223 -0.299 0.000 2.568 272 L HA 0.869 5.203 4.340 -0.009 0.000 0.257 272 L C -0.747 176.075 176.870 -0.080 0.000 1.024 272 L CA -1.278 53.477 54.840 -0.142 0.000 0.854 272 L CB 1.453 43.459 42.059 -0.089 0.000 1.460 272 L HN 0.481 nan 8.230 nan 0.000 0.409 273 R N -0.425 120.103 120.500 0.048 0.000 2.817 273 R HA 0.421 4.755 4.340 -0.009 0.000 0.268 273 R C -1.610 174.862 176.300 0.286 0.000 1.027 273 R CA -0.707 55.516 56.100 0.204 0.000 0.928 273 R CB 1.980 32.390 30.300 0.184 0.000 1.228 273 R HN 0.877 nan 8.270 nan 0.000 0.469 274 W N 3.892 125.327 121.300 0.225 0.000 2.322 274 W HA 0.009 4.664 4.660 -0.009 0.000 0.328 274 W C -0.800 175.798 176.519 0.133 0.000 1.395 274 W CA 0.394 57.858 57.345 0.198 0.000 1.267 274 W CB 0.774 30.373 29.460 0.232 0.000 1.259 274 W HN 0.499 nan 8.180 nan 0.000 0.560 275 E N 7.844 127.602 120.200 -0.736 0.000 2.331 275 E HA 0.264 4.609 4.350 -0.009 0.000 0.243 275 E C -2.680 173.147 176.600 -1.289 0.000 0.925 275 E CA -2.277 53.651 56.400 -0.787 0.000 0.760 275 E CB 0.840 30.330 29.700 -0.349 0.000 1.254 275 E HN 0.254 nan 8.360 nan 0.000 0.419 276 P HA 0.130 nan 4.420 nan 0.000 0.267 276 P C -1.875 175.172 177.300 -0.423 0.000 1.209 276 P CA -0.700 61.889 63.100 -0.852 0.000 0.763 276 P CB -0.013 31.500 31.700 -0.313 0.000 0.816 277 P HA 0.074 nan 4.420 nan 0.000 0.269 277 P C -1.669 175.565 177.300 -0.110 0.000 1.211 277 P CA -0.588 62.419 63.100 -0.155 0.000 0.781 277 P CB -0.841 30.811 31.700 -0.079 0.000 0.877 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 278 P CB 0.000 31.668 31.700 -0.053 0.000 0.726