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 2bs9_1_H DATA FIRST_RESID 2 DATA SEQUENCE GVVNVPSNGR EKFKKNWKFC VGTGRLGLAL QKEYLDHLKL VQEKIGFRYI DATA SEQUENCE RGHGLLSDDV GIYREVEIDG EMKPFYNFTY IDRIVDSYLA LNIRPFIEFG DATA SEQUENCE FMPKALASGD QTVFYWKGNV TPPKDYNKWR DLIVAVVSHF IERYGIEEVR DATA SEQUENCE TWLFEVWNEP NLVNFWKDAN KQEYFKLYEV TARAVKSVDP HLQVGGPAIC DATA SEQUENCE GGSDEWITDF LHFCAERRVP VDFVSRHAYT SKAPHKKTFE YYYQELEPPE DATA SEQUENCE DMLEQFKTVR ALIRQSPFPH LPLHITEYNT SYSPINPVHD TALNAAYIAR DATA SEQUENCE ILSEGGDYVD SFSYWTFSDV FEEMDVPKAL FHGGFGLVAL HSIPKPTFHA DATA SEQUENCE FTFFNALGDE LLYRDGEMIV TRRKDGSIAA VLWNLVMEKG EGLTKEVQLV DATA SEQUENCE IPVSESAVFI KRQIVNEQYG NAWRVWKQMG RPRFPSRQAV ETLRQVAQPH DATA SEQUENCE VMTEQRRATD GVIHLSIVLS KNEVTLIEIE QVRDETSTYV GLDDGEITSY DATA SEQUENCE S 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.986 3.960 0.043 0.000 0.244 2 G C 0.000 174.867 174.900 -0.055 0.000 0.946 2 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 3 V N 0.064 119.943 119.914 -0.058 0.000 2.459 3 V HA 0.627 4.773 4.120 0.043 0.000 0.295 3 V C -0.183 175.834 176.094 -0.128 0.000 1.029 3 V CA -0.737 61.517 62.300 -0.076 0.000 0.874 3 V CB 1.466 33.265 31.823 -0.041 0.000 0.985 3 V HN 0.629 nan 8.190 nan 0.000 0.438 4 V N 4.438 124.231 119.914 -0.200 0.000 2.313 4 V HA 0.355 4.501 4.120 0.043 0.000 0.278 4 V C 0.027 175.920 176.094 -0.336 0.000 1.017 4 V CA -0.727 61.361 62.300 -0.353 0.000 0.823 4 V CB 1.224 32.727 31.823 -0.533 0.000 1.010 4 V HN 0.834 nan 8.190 nan 0.000 0.443 5 N N 3.950 122.488 118.700 -0.270 0.000 2.439 5 N HA 0.185 4.951 4.740 0.043 0.000 0.243 5 N C -0.230 175.149 175.510 -0.218 0.000 1.088 5 N CA -0.086 52.843 53.050 -0.203 0.000 0.940 5 N CB 1.783 40.201 38.487 -0.115 0.000 1.180 5 N HN 0.410 nan 8.380 nan 0.000 0.505 6 V N 4.870 124.648 119.914 -0.226 0.000 2.479 6 V HA 0.102 4.248 4.120 0.043 0.000 0.281 6 V C -1.703 174.344 176.094 -0.078 0.000 1.031 6 V CA -1.158 61.046 62.300 -0.160 0.000 1.038 6 V CB 0.363 32.094 31.823 -0.153 0.000 0.981 6 V HN 0.426 nan 8.190 nan 0.000 0.478 7 P HA 0.145 nan 4.420 nan 0.000 0.269 7 P C 0.713 178.006 177.300 -0.012 0.000 1.215 7 P CA 0.045 63.141 63.100 -0.006 0.000 0.780 7 P CB 0.579 32.295 31.700 0.026 0.000 0.898 8 S N -0.039 115.654 115.700 -0.012 0.000 2.406 8 S HA -0.005 4.491 4.470 0.043 0.000 0.228 8 S C 0.629 175.228 174.600 -0.001 0.000 1.020 8 S CA 0.943 59.136 58.200 -0.012 0.000 0.965 8 S CB -0.424 62.769 63.200 -0.011 0.000 0.798 8 S HN 0.559 nan 8.310 nan 0.000 0.488 9 N N 0.364 119.068 118.700 0.007 0.000 2.240 9 N HA 0.534 5.300 4.740 0.043 0.000 0.302 9 N C -0.615 174.908 175.510 0.021 0.000 1.106 9 N CA -0.433 52.625 53.050 0.014 0.000 0.778 9 N CB 1.863 40.358 38.487 0.013 0.000 1.431 9 N HN 0.193 nan 8.380 nan 0.000 0.479 10 G N -0.084 108.731 108.800 0.026 0.000 2.452 10 G HA2 0.355 4.341 3.960 0.043 0.000 0.324 10 G HA3 0.355 4.341 3.960 0.043 0.000 0.324 10 G C 0.643 175.563 174.900 0.033 0.000 1.214 10 G CA -0.283 44.836 45.100 0.033 0.000 0.947 10 G HN 0.419 nan 8.290 nan 0.000 0.478 11 R N 0.764 121.283 120.500 0.032 0.000 2.057 11 R HA 0.113 4.479 4.340 0.043 0.000 0.224 11 R C 1.076 177.398 176.300 0.037 0.000 1.136 11 R CA 0.904 57.023 56.100 0.031 0.000 0.968 11 R CB -0.355 29.960 30.300 0.025 0.000 0.863 11 R HN 0.597 nan 8.270 nan 0.000 0.433 12 E N 0.874 121.098 120.200 0.041 0.000 2.371 12 E HA 0.128 4.504 4.350 0.043 0.000 0.257 12 E C -0.587 176.058 176.600 0.075 0.000 1.134 12 E CA -0.168 56.262 56.400 0.051 0.000 0.919 12 E CB 0.797 30.525 29.700 0.048 0.000 1.025 12 E HN 0.133 nan 8.360 nan 0.000 0.438 13 K N 1.523 121.976 120.400 0.088 0.000 2.259 13 K HA 0.260 4.606 4.320 0.043 0.000 0.252 13 K C -0.705 176.005 176.600 0.183 0.000 0.936 13 K CA -0.727 55.635 56.287 0.124 0.000 0.810 13 K CB 1.270 33.826 32.500 0.092 0.000 1.143 13 K HN 0.338 nan 8.250 nan 0.000 0.427 14 F N 3.531 123.526 119.950 0.075 0.000 2.445 14 F HA 0.159 4.712 4.527 0.043 0.000 0.359 14 F C 0.301 176.199 175.800 0.163 0.000 1.101 14 F CA -0.150 57.917 58.000 0.113 0.000 1.177 14 F CB 0.456 39.522 39.000 0.110 0.000 1.110 14 F HN 0.298 nan 8.300 nan 0.000 0.522 15 K N 5.392 125.594 120.400 -0.331 0.000 2.138 15 K HA 0.187 4.533 4.320 0.043 0.000 0.251 15 K C 0.744 177.194 176.600 -0.251 0.000 1.015 15 K CA -0.665 55.496 56.287 -0.210 0.000 0.917 15 K CB 0.813 33.241 32.500 -0.120 0.000 1.021 15 K HN 0.591 nan 8.250 nan 0.000 0.485 16 K N 1.482 121.837 120.400 -0.074 0.000 2.458 16 K HA -0.002 4.343 4.320 0.043 0.000 0.194 16 K C 0.603 177.068 176.600 -0.225 0.000 1.024 16 K CA 0.133 56.350 56.287 -0.117 0.000 1.108 16 K CB 0.013 32.461 32.500 -0.087 0.000 0.846 16 K HN 0.424 nan 8.250 nan 0.000 0.518 17 N N 1.508 120.167 118.700 -0.069 0.000 2.192 17 N HA -0.202 4.563 4.740 0.043 0.000 0.188 17 N C 1.463 176.923 175.510 -0.083 0.000 1.013 17 N CA 1.223 54.269 53.050 -0.007 0.000 0.863 17 N CB -0.286 38.275 38.487 0.123 0.000 0.990 17 N HN 0.516 nan 8.380 nan 0.000 0.430 18 W N 1.975 123.173 121.300 -0.170 0.000 2.421 18 W HA -0.077 4.606 4.660 0.039 0.000 0.270 18 W C 0.457 176.866 176.519 -0.185 0.000 1.233 18 W CA 0.854 57.912 57.345 -0.479 0.000 1.226 18 W CB -0.513 28.834 29.460 -0.188 0.000 1.121 18 W HN 0.229 nan 8.180 nan 0.000 0.579 19 K N -0.977 118.885 120.400 -0.897 0.000 2.564 19 K HA 0.141 4.487 4.320 0.043 0.000 0.205 19 K C 1.156 177.642 176.600 -0.190 0.000 1.053 19 K CA -0.547 55.322 56.287 -0.698 0.000 1.072 19 K CB -0.980 30.513 32.500 -1.679 0.000 0.822 19 K HN -0.093 nan 8.250 nan 0.000 0.497 20 F N 1.281 121.100 119.950 -0.217 0.000 2.126 20 F HA -0.066 4.486 4.527 0.043 0.000 0.299 20 F C 0.559 176.398 175.800 0.065 0.000 1.096 20 F CA 0.657 58.616 58.000 -0.069 0.000 1.255 20 F CB 0.264 39.195 39.000 -0.115 0.000 0.997 20 F HN 0.285 nan 8.300 nan 0.000 0.479 21 C N 0.247 119.638 119.300 0.152 0.000 2.783 21 C HA 0.724 5.210 4.460 0.043 0.000 0.312 21 C C -0.899 173.912 174.990 -0.297 0.000 1.182 21 C CA -0.928 58.058 59.018 -0.054 0.000 1.432 21 C CB 0.728 28.481 27.740 0.022 0.000 1.933 21 C HN 0.047 nan 8.230 nan 0.000 0.473 22 V N 4.011 123.535 119.914 -0.650 0.000 2.914 22 V HA 0.910 5.056 4.120 0.043 0.000 0.314 22 V C 0.556 176.362 176.094 -0.480 0.000 1.084 22 V CA 0.507 62.301 62.300 -0.844 0.000 0.963 22 V CB 2.172 32.947 31.823 -1.746 0.000 1.025 22 V HN 1.230 nan 8.190 nan 0.000 0.432 23 G N 1.511 110.126 108.800 -0.308 0.000 2.528 23 G HA2 0.599 4.585 3.960 0.043 0.000 0.289 23 G HA3 0.599 4.585 3.960 0.043 0.000 0.289 23 G C -0.484 174.242 174.900 -0.290 0.000 1.192 23 G CA 0.094 45.090 45.100 -0.174 0.000 0.921 23 G HN 0.993 nan 8.290 nan 0.000 0.512 24 T N -1.415 112.906 114.554 -0.388 0.000 2.932 24 T HA 0.587 4.963 4.350 0.043 0.000 0.318 24 T C 0.635 175.145 174.700 -0.316 0.000 1.265 24 T CA 0.372 62.369 62.100 -0.172 0.000 1.036 24 T CB 0.979 69.879 68.868 0.054 0.000 1.209 24 T HN 1.110 nan 8.240 nan 0.000 0.484 25 G N 2.313 111.105 108.800 -0.014 0.000 2.794 25 G HA2 0.314 4.300 3.960 0.043 0.000 0.249 25 G HA3 0.314 4.300 3.960 0.043 0.000 0.249 25 G C 0.240 175.065 174.900 -0.124 0.000 1.236 25 G CA -0.369 44.658 45.100 -0.121 0.000 0.880 25 G HN 1.086 nan 8.290 nan 0.000 0.586 26 R N -0.079 120.240 120.500 -0.302 0.000 2.698 26 R HA 0.083 4.449 4.340 0.043 0.000 0.266 26 R C 1.016 177.156 176.300 -0.267 0.000 1.026 26 R CA -0.505 55.407 56.100 -0.314 0.000 1.102 26 R CB 0.317 30.110 30.300 -0.845 0.000 0.978 26 R HN 0.362 nan 8.270 nan 0.000 0.436 27 L N 2.581 123.692 121.223 -0.186 0.000 2.191 27 L HA -0.091 4.275 4.340 0.043 0.000 0.212 27 L C 2.286 178.980 176.870 -0.293 0.000 1.103 27 L CA 1.896 56.630 54.840 -0.177 0.000 0.769 27 L CB -0.884 41.127 42.059 -0.079 0.000 0.908 27 L HN 1.082 nan 8.230 nan 0.000 0.438 28 G N -0.203 108.415 108.800 -0.303 0.000 2.471 28 G HA2 -0.160 3.826 3.960 0.043 0.000 0.219 28 G HA3 -0.160 3.826 3.960 0.043 0.000 0.219 28 G C 1.672 176.332 174.900 -0.398 0.000 1.125 28 G CA 0.087 44.989 45.100 -0.331 0.000 0.775 28 G HN 0.258 nan 8.290 nan 0.000 0.548 29 L N 0.598 121.576 121.223 -0.409 0.000 2.201 29 L HA -0.013 4.353 4.340 0.043 0.000 0.212 29 L C 3.295 179.777 176.870 -0.648 0.000 1.105 29 L CA 0.627 55.238 54.840 -0.383 0.000 0.775 29 L CB -0.302 41.614 42.059 -0.239 0.000 0.913 29 L HN 0.291 nan 8.230 nan 0.000 0.440 30 A N 0.356 122.570 122.820 -1.011 0.000 2.093 30 A HA -0.216 4.130 4.320 0.043 0.000 0.222 30 A C 2.174 179.348 177.584 -0.683 0.000 1.162 30 A CA 1.505 52.688 52.037 -1.423 0.000 0.655 30 A CB -0.719 17.728 19.000 -0.921 0.000 0.805 30 A HN 0.451 nan 8.150 nan 0.000 0.461 31 L N -0.689 120.241 121.223 -0.488 0.000 2.362 31 L HA -0.107 4.259 4.340 0.043 0.000 0.219 31 L C 0.903 177.642 176.870 -0.219 0.000 1.134 31 L CA 0.212 54.849 54.840 -0.337 0.000 0.807 31 L CB -0.464 41.344 42.059 -0.419 0.000 0.927 31 L HN 0.493 nan 8.230 nan 0.000 0.447 32 Q N 0.780 120.461 119.800 -0.199 0.000 2.311 32 Q HA -0.044 4.322 4.340 0.043 0.000 0.272 32 Q C 0.962 176.955 176.000 -0.011 0.000 1.012 32 Q CA -0.001 55.748 55.803 -0.091 0.000 0.891 32 Q CB 1.120 29.815 28.738 -0.071 0.000 1.201 32 Q HN 0.111 nan 8.270 nan 0.000 0.391 33 K N 2.642 123.036 120.400 -0.010 0.000 2.074 33 K HA -0.287 4.059 4.320 0.043 0.000 0.209 33 K C 1.557 178.189 176.600 0.053 0.000 1.048 33 K CA 1.945 58.248 56.287 0.026 0.000 0.926 33 K CB 0.198 32.707 32.500 0.015 0.000 0.713 33 K HN 0.568 nan 8.250 nan 0.000 0.444 34 E N -0.170 120.033 120.200 0.006 0.000 2.118 34 E HA -0.225 4.151 4.350 0.043 0.000 0.195 34 E C 1.813 178.376 176.600 -0.061 0.000 0.992 34 E CA 1.458 57.832 56.400 -0.043 0.000 0.804 34 E CB -0.401 29.201 29.700 -0.164 0.000 0.741 34 E HN 0.460 nan 8.360 nan 0.000 0.458 35 Y N 0.159 120.373 120.300 -0.144 0.000 2.200 35 Y HA -0.136 4.441 4.550 0.045 0.000 0.290 35 Y C 1.819 177.804 175.900 0.142 0.000 1.137 35 Y CA 1.646 59.710 58.100 -0.060 0.000 1.163 35 Y CB -0.002 38.450 38.460 -0.012 0.000 0.988 35 Y HN 0.040 nan 8.280 nan 0.000 0.518 36 L N -0.176 121.274 121.223 0.377 0.000 2.141 36 L HA -0.195 4.170 4.340 0.043 0.000 0.209 36 L C 1.955 178.952 176.870 0.211 0.000 1.094 36 L CA 1.124 56.139 54.840 0.292 0.000 0.763 36 L CB -0.584 41.591 42.059 0.193 0.000 0.908 36 L HN 0.201 nan 8.230 nan 0.000 0.437 37 D N -0.582 119.937 120.400 0.198 0.000 2.133 37 D HA -0.212 4.454 4.640 0.043 0.000 0.195 37 D C 2.101 178.519 176.300 0.196 0.000 0.997 37 D CA 1.404 55.513 54.000 0.182 0.000 0.840 37 D CB -0.207 40.713 40.800 0.201 0.000 0.947 37 D HN 0.450 nan 8.370 nan 0.000 0.452 38 H N -0.297 118.793 119.070 0.034 0.000 2.363 38 H HA 0.022 4.606 4.556 0.047 0.000 0.301 38 H C 2.290 177.737 175.328 0.199 0.000 1.074 38 H CA 0.245 56.305 56.048 0.020 0.000 1.354 38 H CB 0.118 29.760 29.762 -0.199 0.000 1.397 38 H HN 0.083 nan 8.280 nan 0.000 0.516 39 L N 1.355 122.820 121.223 0.403 0.000 2.141 39 L HA -0.171 4.195 4.340 0.043 0.000 0.209 39 L C 2.452 179.380 176.870 0.096 0.000 1.094 39 L CA 1.277 56.223 54.840 0.177 0.000 0.763 39 L CB -0.274 41.775 42.059 -0.018 0.000 0.908 39 L HN 0.215 nan 8.230 nan 0.000 0.437 40 K N -0.209 120.259 120.400 0.113 0.000 2.062 40 K HA -0.224 4.122 4.320 0.043 0.000 0.205 40 K C 2.116 178.766 176.600 0.083 0.000 1.051 40 K CA 1.111 57.444 56.287 0.076 0.000 0.941 40 K CB -0.027 32.517 32.500 0.074 0.000 0.719 40 K HN 0.174 nan 8.250 nan 0.000 0.440 41 L N 0.916 122.197 121.223 0.097 0.000 2.046 41 L HA -0.129 4.237 4.340 0.043 0.000 0.208 41 L C 1.939 178.943 176.870 0.222 0.000 1.077 41 L CA 1.446 56.355 54.840 0.115 0.000 0.747 41 L CB -0.379 41.690 42.059 0.016 0.000 0.896 41 L HN -0.030 nan 8.230 nan 0.000 0.432 42 V N -0.483 119.580 119.914 0.248 0.000 2.427 42 V HA -0.211 3.934 4.120 0.043 0.000 0.248 42 V C 2.574 178.730 176.094 0.103 0.000 1.051 42 V CA 1.467 63.925 62.300 0.263 0.000 1.048 42 V CB -0.520 31.495 31.823 0.321 0.000 0.666 42 V HN 0.529 nan 8.190 nan 0.000 0.456 43 Q N -0.452 119.385 119.800 0.062 0.000 2.245 43 Q HA -0.118 4.248 4.340 0.043 0.000 0.201 43 Q C 2.128 178.122 176.000 -0.009 0.000 0.955 43 Q CA 1.022 56.820 55.803 -0.009 0.000 0.870 43 Q CB -0.035 28.681 28.738 -0.036 0.000 0.945 43 Q HN 0.708 nan 8.270 nan 0.000 0.461 44 E N -0.014 120.206 120.200 0.034 0.000 2.158 44 E HA -0.075 4.301 4.350 0.043 0.000 0.191 44 E C 1.720 178.349 176.600 0.048 0.000 0.982 44 E CA 0.603 57.028 56.400 0.041 0.000 0.823 44 E CB 0.322 30.061 29.700 0.065 0.000 0.766 44 E HN 0.055 nan 8.360 nan 0.000 0.468 45 K N -0.109 120.332 120.400 0.069 0.000 2.276 45 K HA 0.204 4.550 4.320 0.043 0.000 0.198 45 K C 0.533 177.103 176.600 -0.051 0.000 1.052 45 K CA 0.467 56.789 56.287 0.059 0.000 0.984 45 K CB 0.926 33.528 32.500 0.170 0.000 0.836 45 K HN 0.089 nan 8.250 nan 0.000 0.490 46 I N 0.427 120.913 120.570 -0.141 0.000 2.468 46 I HA 0.248 4.444 4.170 0.043 0.000 0.285 46 I C -0.040 175.851 176.117 -0.376 0.000 1.039 46 I CA -0.907 60.221 61.300 -0.286 0.000 1.074 46 I CB 2.139 39.853 38.000 -0.476 0.000 1.228 46 I HN -0.113 nan 8.210 nan 0.000 0.436 47 G N 6.218 114.802 108.800 -0.361 0.000 2.807 47 G HA2 0.455 4.441 3.960 0.043 0.000 0.316 47 G HA3 0.455 4.441 3.960 0.043 0.000 0.316 47 G C -0.517 174.151 174.900 -0.385 0.000 0.900 47 G CA -0.202 44.721 45.100 -0.295 0.000 1.499 47 G HN 0.371 nan 8.290 nan 0.000 0.484 48 F N 0.722 120.507 119.950 -0.274 0.000 2.443 48 F HA 0.271 4.826 4.527 0.047 0.000 0.353 48 F C 1.840 177.411 175.800 -0.381 0.000 1.101 48 F CA -0.421 57.379 58.000 -0.333 0.000 1.226 48 F CB 1.640 40.435 39.000 -0.341 0.000 1.140 48 F HN 0.357 nan 8.300 nan 0.000 0.557 49 R N 1.599 121.964 120.500 -0.224 0.000 2.127 49 R HA 0.043 4.409 4.340 0.043 0.000 0.217 49 R C -0.708 175.126 176.300 -0.777 0.000 1.074 49 R CA 0.840 56.653 56.100 -0.478 0.000 0.991 49 R CB 0.131 30.152 30.300 -0.466 0.000 0.895 49 R HN 0.495 nan 8.270 nan 0.000 0.450 50 Y N -1.031 118.959 120.300 -0.516 0.000 2.605 50 Y HA 0.514 5.090 4.550 0.043 0.000 0.343 50 Y C -0.754 174.847 175.900 -0.498 0.000 1.036 50 Y CA -1.265 56.521 58.100 -0.524 0.000 1.065 50 Y CB 1.828 39.968 38.460 -0.533 0.000 1.288 50 Y HN -0.192 nan 8.280 nan 0.000 0.481 51 I N 1.936 122.296 120.570 -0.349 0.000 2.571 51 I HA 0.512 4.708 4.170 0.043 0.000 0.289 51 I C -1.482 174.461 176.117 -0.290 0.000 1.115 51 I CA -0.603 60.412 61.300 -0.475 0.000 1.045 51 I CB 1.086 38.587 38.000 -0.832 0.000 1.238 51 I HN 0.540 nan 8.210 nan 0.000 0.424 52 R N 5.745 126.106 120.500 -0.232 0.000 2.451 52 R HA 0.787 5.153 4.340 0.043 0.000 0.307 52 R C -1.258 175.017 176.300 -0.042 0.000 0.965 52 R CA -0.540 55.471 56.100 -0.148 0.000 0.865 52 R CB 1.637 31.753 30.300 -0.307 0.000 1.174 52 R HN 0.870 nan 8.270 nan 0.000 0.455 53 G N 2.472 111.256 108.800 -0.026 0.000 2.708 53 G HA2 0.414 4.400 3.960 0.043 0.000 0.289 53 G HA3 0.414 4.400 3.960 0.043 0.000 0.289 53 G C -1.118 173.775 174.900 -0.012 0.000 1.416 53 G CA -0.523 44.578 45.100 0.002 0.000 0.829 53 G HN 0.564 nan 8.290 nan 0.000 0.480 54 H N -1.101 118.087 119.070 0.197 0.000 2.505 54 H HA 0.538 5.121 4.556 0.044 0.000 0.358 54 H C 1.323 176.665 175.328 0.023 0.000 1.304 54 H CA 0.619 56.697 56.048 0.050 0.000 1.393 54 H CB 1.374 31.298 29.762 0.271 0.000 1.591 54 H HN 1.440 nan 8.280 nan 0.000 0.595 55 G N -0.052 108.829 108.800 0.134 0.000 2.176 55 G HA2 -0.285 3.701 3.960 0.043 0.000 0.232 55 G HA3 -0.285 3.701 3.960 0.043 0.000 0.232 55 G C 1.081 176.065 174.900 0.138 0.000 0.986 55 G CA 0.455 45.647 45.100 0.153 0.000 0.643 55 G HN 0.548 nan 8.290 nan 0.000 0.522 56 L N 0.523 121.835 121.223 0.148 0.000 2.013 56 L HA 0.160 4.526 4.340 0.043 0.000 0.212 56 L C 2.352 179.380 176.870 0.265 0.000 1.073 56 L CA 2.783 57.746 54.840 0.205 0.000 0.753 56 L CB -0.280 41.931 42.059 0.253 0.000 0.890 56 L HN 0.395 nan 8.230 nan 0.000 0.432 57 L N -1.187 120.220 121.223 0.307 0.000 2.607 57 L HA 0.172 4.538 4.340 0.043 0.000 0.228 57 L C 1.115 178.197 176.870 0.354 0.000 1.123 57 L CA -0.392 54.648 54.840 0.335 0.000 0.890 57 L CB -0.366 41.915 42.059 0.369 0.000 1.103 57 L HN 0.052 nan 8.230 nan 0.000 0.468 58 S N -0.026 115.887 115.700 0.356 0.000 2.596 58 S HA -0.009 4.487 4.470 0.043 0.000 0.260 58 S C 0.826 175.604 174.600 0.298 0.000 1.336 58 S CA -0.442 57.991 58.200 0.388 0.000 0.993 58 S CB 0.731 64.240 63.200 0.515 0.000 0.923 58 S HN 0.212 nan 8.310 nan 0.000 0.567 59 D N 0.880 121.451 120.400 0.285 0.000 2.323 59 D HA -0.080 4.586 4.640 0.043 0.000 0.209 59 D C 1.453 177.863 176.300 0.183 0.000 0.973 59 D CA 0.501 54.634 54.000 0.221 0.000 0.874 59 D CB -0.137 40.783 40.800 0.200 0.000 0.930 59 D HN 0.642 nan 8.370 nan 0.000 0.521 60 D N 0.909 121.411 120.400 0.169 0.000 2.144 60 D HA -0.120 4.546 4.640 0.043 0.000 0.200 60 D C 2.046 178.468 176.300 0.204 0.000 0.978 60 D CA 0.533 54.614 54.000 0.135 0.000 0.833 60 D CB -0.553 40.269 40.800 0.037 0.000 0.961 60 D HN 0.056 nan 8.370 nan 0.000 0.470 61 V N 0.395 120.417 119.914 0.181 0.000 2.626 61 V HA 0.055 4.201 4.120 0.043 0.000 0.252 61 V C 2.130 178.400 176.094 0.293 0.000 1.067 61 V CA 1.559 64.009 62.300 0.250 0.000 1.081 61 V CB -0.840 31.084 31.823 0.168 0.000 0.686 61 V HN 0.635 nan 8.190 nan 0.000 0.468 62 G N -0.576 108.349 108.800 0.210 0.000 2.157 62 G HA2 -0.290 3.696 3.960 0.043 0.000 0.248 62 G HA3 -0.290 3.696 3.960 0.043 0.000 0.248 62 G C 0.694 175.645 174.900 0.085 0.000 0.979 62 G CA 0.526 45.705 45.100 0.132 0.000 0.650 62 G HN 0.435 nan 8.290 nan 0.000 0.529 63 I N -0.876 119.767 120.570 0.122 0.000 2.099 63 I HA -0.059 4.137 4.170 0.043 0.000 0.239 63 I C 1.585 177.738 176.117 0.060 0.000 1.066 63 I CA 1.222 62.551 61.300 0.048 0.000 1.324 63 I CB -0.166 37.913 38.000 0.133 0.000 1.037 63 I HN 0.290 nan 8.210 nan 0.000 0.401 64 Y N 3.143 123.480 120.300 0.061 0.000 2.336 64 Y HA 0.382 4.958 4.550 0.043 0.000 0.335 64 Y C 0.011 175.917 175.900 0.010 0.000 1.046 64 Y CA -0.455 57.664 58.100 0.031 0.000 1.198 64 Y CB 0.228 38.751 38.460 0.105 0.000 1.182 64 Y HN 0.006 nan 8.280 nan 0.000 0.502 65 R N 4.386 124.408 120.500 -0.798 0.000 2.740 65 R HA 0.407 4.773 4.340 0.043 0.000 0.273 65 R C -1.258 174.626 176.300 -0.693 0.000 0.998 65 R CA -0.968 54.809 56.100 -0.538 0.000 0.900 65 R CB 2.257 32.423 30.300 -0.222 0.000 1.223 65 R HN 0.795 nan 8.270 nan 0.000 0.466 66 E N 0.484 120.461 120.200 -0.370 0.000 2.336 66 E HA 0.670 5.046 4.350 0.043 0.000 0.267 66 E C -0.936 175.569 176.600 -0.159 0.000 0.906 66 E CA -1.241 55.022 56.400 -0.229 0.000 0.781 66 E CB 2.716 32.344 29.700 -0.120 0.000 1.261 66 E HN 0.158 nan 8.360 nan 0.000 0.436 67 V N 1.383 121.214 119.914 -0.138 0.000 3.074 67 V HA -0.124 4.022 4.120 0.043 0.000 0.383 67 V C -0.861 175.176 176.094 -0.094 0.000 0.722 67 V CA -0.068 62.144 62.300 -0.146 0.000 1.875 67 V CB -0.093 31.619 31.823 -0.184 0.000 2.349 67 V HN 0.849 nan 8.190 nan 0.000 0.474 68 E N 4.828 124.978 120.200 -0.083 0.000 2.152 68 E HA 0.650 5.026 4.350 0.043 0.000 0.285 68 E C -0.681 175.889 176.600 -0.050 0.000 1.043 68 E CA -0.446 55.920 56.400 -0.055 0.000 0.839 68 E CB 0.884 30.555 29.700 -0.048 0.000 1.069 68 E HN 0.656 nan 8.360 nan 0.000 0.399 69 I N 4.494 125.043 120.570 -0.035 0.000 2.478 69 I HA 0.141 4.337 4.170 0.043 0.000 0.287 69 I C -0.762 175.345 176.117 -0.016 0.000 1.042 69 I CA -0.720 60.564 61.300 -0.026 0.000 1.067 69 I CB 1.835 39.823 38.000 -0.021 0.000 1.233 69 I HN 0.588 nan 8.210 nan 0.000 0.431 70 D N 4.900 125.291 120.400 -0.015 0.000 2.772 70 D HA -0.173 4.493 4.640 0.043 0.000 0.233 70 D C 0.991 177.286 176.300 -0.008 0.000 1.143 70 D CA 1.656 55.650 54.000 -0.009 0.000 0.700 70 D CB -1.159 39.638 40.800 -0.004 0.000 1.076 70 D HN 1.165 nan 8.370 nan 0.000 0.430 71 G N -0.140 108.653 108.800 -0.011 0.000 2.221 71 G HA2 -0.316 3.670 3.960 0.043 0.000 0.265 71 G HA3 -0.316 3.670 3.960 0.043 0.000 0.265 71 G C -0.053 174.843 174.900 -0.006 0.000 1.041 71 G CA 0.686 45.781 45.100 -0.009 0.000 0.807 71 G HN 0.542 nan 8.290 nan 0.000 0.502 72 E N -0.641 119.554 120.200 -0.008 0.000 2.304 72 E HA 0.403 4.779 4.350 0.043 0.000 0.277 72 E C -0.065 176.530 176.600 -0.009 0.000 0.898 72 E CA -1.078 55.320 56.400 -0.003 0.000 0.764 72 E CB 0.686 30.387 29.700 0.002 0.000 1.216 72 E HN 0.090 nan 8.360 nan 0.000 0.419 73 M N 2.662 122.260 119.600 -0.004 0.000 2.188 73 M HA 0.310 4.816 4.480 0.043 0.000 0.354 73 M C -0.291 176.004 176.300 -0.007 0.000 1.342 73 M CA 0.238 55.531 55.300 -0.012 0.000 1.117 73 M CB 0.106 32.705 32.600 -0.001 0.000 1.670 73 M HN 0.281 nan 8.290 nan 0.000 0.466 74 K N 4.052 124.434 120.400 -0.030 0.000 2.385 74 K HA 0.630 4.976 4.320 0.043 0.000 0.248 74 K C -2.463 174.084 176.600 -0.088 0.000 0.955 74 K CA -1.532 54.739 56.287 -0.028 0.000 0.816 74 K CB 2.153 34.644 32.500 -0.015 0.000 1.250 74 K HN 0.302 nan 8.250 nan 0.000 0.434 75 P HA 0.120 nan 4.420 nan 0.000 0.276 75 P C -1.260 175.799 177.300 -0.401 0.000 1.230 75 P CA -0.008 62.903 63.100 -0.316 0.000 0.776 75 P CB 0.345 31.949 31.700 -0.160 0.000 0.888 76 F N 3.441 122.908 119.950 -0.805 0.000 2.561 76 F HA 0.450 5.003 4.527 0.043 0.000 0.313 76 F C -1.361 173.932 175.800 -0.845 0.000 1.126 76 F CA -0.894 56.714 58.000 -0.654 0.000 0.918 76 F CB 1.509 40.269 39.000 -0.401 0.000 1.199 76 F HN 0.186 nan 8.300 nan 0.000 0.444 77 Y N 4.671 124.447 120.300 -0.873 0.000 2.402 77 Y HA 0.295 4.871 4.550 0.043 0.000 0.332 77 Y C 0.010 175.183 175.900 -1.211 0.000 0.960 77 Y CA -0.864 56.702 58.100 -0.891 0.000 1.228 77 Y CB 0.812 38.776 38.460 -0.825 0.000 1.120 77 Y HN 0.479 nan 8.280 nan 0.000 0.491 78 N N 3.892 122.233 118.700 -0.598 0.000 2.462 78 N HA 0.163 4.929 4.740 0.043 0.000 0.242 78 N C -0.609 174.672 175.510 -0.381 0.000 1.010 78 N CA -0.226 52.630 53.050 -0.324 0.000 0.939 78 N CB 0.224 38.718 38.487 0.010 0.000 1.127 78 N HN 0.576 nan 8.380 nan 0.000 0.509 79 F N 1.157 121.059 119.950 -0.080 0.000 2.660 79 F HA 0.127 4.680 4.527 0.043 0.000 0.302 79 F C 2.036 177.871 175.800 0.059 0.000 1.103 79 F CA -0.250 57.735 58.000 -0.025 0.000 1.340 79 F CB 0.392 39.213 39.000 -0.299 0.000 1.048 79 F HN 0.348 nan 8.300 nan 0.000 0.551 80 T N -0.480 114.142 114.554 0.114 0.000 2.684 80 T HA -0.227 4.149 4.350 0.043 0.000 0.267 80 T C 1.610 176.424 174.700 0.191 0.000 1.036 80 T CA 1.734 63.877 62.100 0.072 0.000 1.148 80 T CB -0.284 68.511 68.868 -0.121 0.000 0.863 80 T HN 0.202 nan 8.240 nan 0.000 0.436 81 Y N 1.096 121.461 120.300 0.108 0.000 2.243 81 Y HA 0.100 4.676 4.550 0.044 0.000 0.293 81 Y C 2.197 178.149 175.900 0.088 0.000 1.124 81 Y CA -0.397 57.745 58.100 0.069 0.000 1.159 81 Y CB -0.915 37.567 38.460 0.036 0.000 1.008 81 Y HN 0.264 nan 8.280 nan 0.000 0.527 82 I N -1.273 119.502 120.570 0.342 0.000 2.546 82 I HA -0.117 4.079 4.170 0.043 0.000 0.255 82 I C 1.714 178.023 176.117 0.320 0.000 1.163 82 I CA 0.862 62.342 61.300 0.300 0.000 1.457 82 I CB -0.922 37.357 38.000 0.464 0.000 1.092 82 I HN -0.109 nan 8.210 nan 0.000 0.434 83 D N 1.436 122.073 120.400 0.395 0.000 2.103 83 D HA -0.215 4.451 4.640 0.043 0.000 0.190 83 D C 2.316 178.750 176.300 0.225 0.000 0.997 83 D CA 1.480 55.696 54.000 0.359 0.000 0.833 83 D CB -0.315 40.677 40.800 0.320 0.000 0.961 83 D HN 0.302 nan 8.370 nan 0.000 0.447 84 R N 0.151 120.752 120.500 0.169 0.000 2.091 84 R HA -0.119 4.247 4.340 0.043 0.000 0.238 84 R C 2.492 178.776 176.300 -0.028 0.000 1.136 84 R CA 0.980 57.131 56.100 0.085 0.000 0.959 84 R CB -0.395 29.964 30.300 0.098 0.000 0.856 84 R HN 0.217 nan 8.270 nan 0.000 0.437 85 I N -0.069 120.445 120.570 -0.093 0.000 2.113 85 I HA -0.283 3.913 4.170 0.043 0.000 0.238 85 I C 2.263 178.067 176.117 -0.522 0.000 1.070 85 I CA 1.229 62.321 61.300 -0.346 0.000 1.332 85 I CB -0.188 37.592 38.000 -0.368 0.000 1.044 85 I HN 0.036 nan 8.210 nan 0.000 0.402 86 V N 0.605 120.323 119.914 -0.327 0.000 2.515 86 V HA -0.265 3.881 4.120 0.043 0.000 0.250 86 V C 1.957 177.943 176.094 -0.181 0.000 1.058 86 V CA 1.758 63.844 62.300 -0.356 0.000 1.064 86 V CB -0.740 30.908 31.823 -0.291 0.000 0.675 86 V HN 0.396 nan 8.190 nan 0.000 0.461 87 D N 0.643 121.052 120.400 0.015 0.000 2.123 87 D HA -0.146 4.520 4.640 0.043 0.000 0.196 87 D C 2.437 178.745 176.300 0.014 0.000 0.992 87 D CA 1.874 55.927 54.000 0.089 0.000 0.833 87 D CB -0.297 40.579 40.800 0.126 0.000 0.954 87 D HN 0.610 nan 8.370 nan 0.000 0.455 88 S N -0.461 115.212 115.700 -0.045 0.000 2.406 88 S HA -0.154 4.342 4.470 0.043 0.000 0.228 88 S C 2.014 176.658 174.600 0.074 0.000 1.020 88 S CA 0.427 58.623 58.200 -0.006 0.000 0.965 88 S CB -0.531 62.648 63.200 -0.034 0.000 0.798 88 S HN 0.140 nan 8.310 nan 0.000 0.488 89 Y N 2.129 122.352 120.300 -0.128 0.000 2.114 89 Y HA 0.127 4.703 4.550 0.044 0.000 0.284 89 Y C 2.392 178.171 175.900 -0.201 0.000 1.143 89 Y CA 0.175 58.154 58.100 -0.201 0.000 1.135 89 Y CB -1.114 37.160 38.460 -0.310 0.000 0.980 89 Y HN 0.239 nan 8.280 nan 0.000 0.499 90 L N -0.744 120.467 121.223 -0.020 0.000 2.083 90 L HA -0.189 4.177 4.340 0.043 0.000 0.209 90 L C 2.610 179.461 176.870 -0.032 0.000 1.083 90 L CA 1.054 55.854 54.840 -0.067 0.000 0.752 90 L CB -0.870 41.153 42.059 -0.062 0.000 0.899 90 L HN 0.134 nan 8.230 nan 0.000 0.433 91 A N -0.076 122.745 122.820 0.002 0.000 2.024 91 A HA -0.125 4.221 4.320 0.043 0.000 0.220 91 A C 1.901 179.481 177.584 -0.007 0.000 1.164 91 A CA 1.307 53.349 52.037 0.008 0.000 0.643 91 A CB -0.508 18.507 19.000 0.025 0.000 0.806 91 A HN 0.437 nan 8.150 nan 0.000 0.451 92 L N -0.214 120.999 121.223 -0.018 0.000 2.848 92 L HA 0.145 4.511 4.340 0.043 0.000 0.240 92 L C -0.235 176.579 176.870 -0.093 0.000 1.232 92 L CA -0.375 54.442 54.840 -0.039 0.000 1.031 92 L CB -0.413 41.634 42.059 -0.021 0.000 1.338 92 L HN 0.358 nan 8.230 nan 0.000 0.509 93 N N 1.476 120.113 118.700 -0.105 0.000 2.716 93 N HA -0.231 4.535 4.740 0.043 0.000 0.250 93 N C -0.329 175.035 175.510 -0.244 0.000 1.033 93 N CA 0.927 53.885 53.050 -0.153 0.000 0.727 93 N CB -0.870 37.543 38.487 -0.122 0.000 0.950 93 N HN 0.422 nan 8.380 nan 0.000 0.541 94 I N -0.003 120.389 120.570 -0.297 0.000 2.582 94 I HA 0.322 4.518 4.170 0.043 0.000 0.292 94 I C -0.397 175.396 176.117 -0.541 0.000 1.066 94 I CA -0.749 60.278 61.300 -0.456 0.000 1.053 94 I CB 1.411 39.121 38.000 -0.483 0.000 1.241 94 I HN -0.066 nan 8.210 nan 0.000 0.421 95 R N 7.102 127.152 120.500 -0.751 0.000 2.668 95 R HA 0.513 4.879 4.340 0.043 0.000 0.279 95 R C -2.664 173.164 176.300 -0.787 0.000 0.976 95 R CA -1.921 53.690 56.100 -0.814 0.000 0.978 95 R CB 1.240 30.992 30.300 -0.912 0.000 1.133 95 R HN 0.322 nan 8.270 nan 0.000 0.484 96 P HA 0.023 nan 4.420 nan 0.000 0.276 96 P C -0.769 176.239 177.300 -0.485 0.000 1.253 96 P CA 0.122 62.804 63.100 -0.697 0.000 0.766 96 P CB 0.106 31.254 31.700 -0.920 0.000 0.845 97 F N 5.042 124.775 119.950 -0.362 0.000 2.515 97 F HA 0.263 4.816 4.527 0.042 0.000 0.353 97 F C 0.642 176.255 175.800 -0.312 0.000 1.213 97 F CA -0.898 56.905 58.000 -0.329 0.000 1.194 97 F CB -0.162 38.659 39.000 -0.298 0.000 1.488 97 F HN 0.193 nan 8.300 nan 0.000 0.619 98 I N 4.350 124.813 120.570 -0.178 0.000 2.648 98 I HA -0.029 4.167 4.170 0.043 0.000 0.284 98 I C 0.252 176.361 176.117 -0.012 0.000 1.153 98 I CA 0.585 61.780 61.300 -0.174 0.000 1.426 98 I CB 0.597 38.393 38.000 -0.340 0.000 1.381 98 I HN 0.508 nan 8.210 nan 0.000 0.571 99 E N 7.259 127.452 120.200 -0.010 0.000 2.182 99 E HA 0.270 4.646 4.350 0.043 0.000 0.258 99 E C -1.302 175.367 176.600 0.115 0.000 0.879 99 E CA -0.681 55.763 56.400 0.074 0.000 0.754 99 E CB 0.880 30.620 29.700 0.066 0.000 1.162 99 E HN 0.361 nan 8.360 nan 0.000 0.419 100 F N 3.254 123.428 119.950 0.373 0.000 2.462 100 F HA 0.427 4.980 4.527 0.044 0.000 0.360 100 F C 1.113 177.204 175.800 0.485 0.000 1.134 100 F CA 0.337 58.590 58.000 0.422 0.000 1.148 100 F CB 1.060 40.358 39.000 0.496 0.000 1.147 100 F HN 0.567 nan 8.300 nan 0.000 0.550 101 G N 2.512 111.609 108.800 0.495 0.000 2.313 101 G HA2 0.295 4.281 3.960 0.043 0.000 0.296 101 G HA3 0.295 4.281 3.960 0.043 0.000 0.296 101 G C -1.283 173.635 174.900 0.031 0.000 1.356 101 G CA -1.007 44.209 45.100 0.194 0.000 0.833 101 G HN 0.196 nan 8.290 nan 0.000 0.552 102 F N -0.336 119.782 119.950 0.279 0.000 2.137 102 F HA 0.745 5.298 4.527 0.043 0.000 0.238 102 F C 1.114 177.270 175.800 0.593 0.000 0.875 102 F CA -0.412 57.678 58.000 0.149 0.000 1.146 102 F CB 0.336 39.381 39.000 0.075 0.000 1.988 102 F HN 0.374 nan 8.300 nan 0.000 0.595 103 M N 2.157 122.283 119.600 0.877 0.000 2.144 103 M HA 0.372 4.878 4.480 0.043 0.000 0.356 103 M C -2.610 173.991 176.300 0.503 0.000 1.217 103 M CA -2.537 53.186 55.300 0.706 0.000 1.087 103 M CB 0.616 33.537 32.600 0.534 0.000 1.609 103 M HN -0.024 nan 8.290 nan 0.000 0.467 104 P HA 0.071 nan 4.420 nan 0.000 0.268 104 P C -0.049 177.425 177.300 0.289 0.000 1.204 104 P CA 0.040 63.358 63.100 0.363 0.000 0.768 104 P CB 0.505 32.423 31.700 0.364 0.000 0.842 105 K N 3.111 123.663 120.400 0.253 0.000 2.074 105 K HA -0.237 4.108 4.320 0.043 0.000 0.209 105 K C 1.731 178.434 176.600 0.172 0.000 1.048 105 K CA 1.913 58.312 56.287 0.186 0.000 0.926 105 K CB -0.469 32.122 32.500 0.150 0.000 0.713 105 K HN 0.507 nan 8.250 nan 0.000 0.444 106 A N 0.378 123.334 122.820 0.227 0.000 2.121 106 A HA -0.054 4.292 4.320 0.043 0.000 0.218 106 A C 1.769 179.475 177.584 0.204 0.000 1.154 106 A CA 1.006 53.183 52.037 0.233 0.000 0.679 106 A CB -0.190 19.007 19.000 0.328 0.000 0.795 106 A HN 0.275 nan 8.150 nan 0.000 0.458 107 L N -1.244 120.075 121.223 0.160 0.000 2.590 107 L HA 0.254 4.620 4.340 0.043 0.000 0.227 107 L C 1.323 178.221 176.870 0.046 0.000 1.099 107 L CA -0.032 54.846 54.840 0.063 0.000 0.872 107 L CB -0.250 41.802 42.059 -0.011 0.000 1.088 107 L HN 0.320 nan 8.230 nan 0.000 0.479 108 A N 0.550 123.418 122.820 0.079 0.000 2.498 108 A HA 0.173 4.519 4.320 0.043 0.000 0.239 108 A C 1.351 178.934 177.584 -0.001 0.000 1.068 108 A CA 0.499 52.563 52.037 0.047 0.000 0.766 108 A CB 0.334 19.382 19.000 0.080 0.000 1.003 108 A HN 0.367 nan 8.150 nan 0.000 0.497 109 S N 1.615 117.289 115.700 -0.044 0.000 2.503 109 S HA 0.409 4.905 4.470 0.043 0.000 0.217 109 S C 0.865 175.433 174.600 -0.053 0.000 0.999 109 S CA 0.409 58.574 58.200 -0.058 0.000 0.914 109 S CB -0.090 63.052 63.200 -0.098 0.000 0.782 109 S HN 1.535 nan 8.310 nan 0.000 0.520 110 G N -0.340 108.431 108.800 -0.050 0.000 2.788 110 G HA2 0.491 4.477 3.960 0.043 0.000 0.293 110 G HA3 0.491 4.477 3.960 0.043 0.000 0.293 110 G C -1.123 173.760 174.900 -0.028 0.000 1.392 110 G CA -0.463 44.609 45.100 -0.047 0.000 0.810 110 G HN 0.048 nan 8.290 nan 0.000 0.508 111 D N -0.455 119.925 120.400 -0.034 0.000 2.369 111 D HA 0.053 4.719 4.640 0.043 0.000 0.211 111 D C 0.730 177.003 176.300 -0.044 0.000 1.077 111 D CA 0.103 54.088 54.000 -0.025 0.000 0.842 111 D CB 0.787 41.574 40.800 -0.021 0.000 0.947 111 D HN 0.382 nan 8.370 nan 0.000 0.509 112 Q N 1.825 121.587 119.800 -0.064 0.000 2.300 112 Q HA 0.052 4.418 4.340 0.043 0.000 0.280 112 Q C -0.105 175.830 176.000 -0.107 0.000 1.033 112 Q CA 0.515 56.262 55.803 -0.094 0.000 0.903 112 Q CB 0.593 29.264 28.738 -0.113 0.000 1.195 112 Q HN 0.092 nan 8.270 nan 0.000 0.386 113 T N -0.120 114.340 114.554 -0.156 0.000 2.888 113 T HA 0.700 5.076 4.350 0.043 0.000 0.288 113 T C -0.839 173.629 174.700 -0.386 0.000 1.063 113 T CA -0.862 61.101 62.100 -0.228 0.000 1.010 113 T CB 1.744 70.511 68.868 -0.169 0.000 1.214 113 T HN 0.421 nan 8.240 nan 0.000 0.533 114 V N 1.340 120.895 119.914 -0.597 0.000 2.876 114 V HA 0.834 4.980 4.120 0.043 0.000 0.312 114 V C -1.449 174.133 176.094 -0.853 0.000 1.085 114 V CA -0.918 60.848 62.300 -0.889 0.000 0.945 114 V CB 0.527 31.481 31.823 -1.448 0.000 1.017 114 V HN 1.099 nan 8.190 nan 0.000 0.428 115 F N 3.305 122.970 119.950 -0.474 0.000 2.183 115 F HA -0.227 4.327 4.527 0.044 0.000 0.318 115 F C 0.485 176.130 175.800 -0.259 0.000 1.285 115 F CA 0.561 58.295 58.000 -0.443 0.000 0.912 115 F CB -1.017 37.409 39.000 -0.957 0.000 4.135 115 F HN 0.803 nan 8.300 nan 0.000 0.137 116 Y N 2.541 122.868 120.300 0.046 0.000 2.181 116 Y HA -0.254 4.322 4.550 0.043 0.000 0.284 116 Y C 1.897 177.882 175.900 0.142 0.000 1.179 116 Y CA 2.363 60.517 58.100 0.090 0.000 1.179 116 Y CB -0.277 38.273 38.460 0.150 0.000 0.973 116 Y HN 0.493 nan 8.280 nan 0.000 0.519 117 W N 0.263 121.577 121.300 0.024 0.000 3.290 117 W HA 0.294 4.980 4.660 0.043 0.000 0.287 117 W C -0.088 176.437 176.519 0.010 0.000 1.288 117 W CA 0.259 57.542 57.345 -0.104 0.000 1.725 117 W CB -0.770 28.696 29.460 0.011 0.000 1.103 117 W HN 0.020 nan 8.180 nan 0.000 0.670 118 K N 0.970 121.307 120.400 -0.105 0.000 3.372 118 K HA -0.121 4.225 4.320 0.043 0.000 0.272 118 K C 0.612 177.192 176.600 -0.034 0.000 1.037 118 K CA 0.609 56.834 56.287 -0.105 0.000 0.777 118 K CB -1.619 30.862 32.500 -0.031 0.000 1.347 118 K HN 0.343 nan 8.250 nan 0.000 0.460 119 G N 1.418 110.084 108.800 -0.224 0.000 2.365 119 G HA2 0.017 4.003 3.960 0.043 0.000 0.249 119 G HA3 0.017 4.003 3.960 0.043 0.000 0.249 119 G C -0.015 174.809 174.900 -0.127 0.000 1.288 119 G CA -0.406 44.670 45.100 -0.040 0.000 0.887 119 G HN 0.357 nan 8.290 nan 0.000 0.524 120 N N 1.248 120.022 118.700 0.122 0.000 2.444 120 N HA 0.113 4.879 4.740 0.043 0.000 0.271 120 N C 0.789 176.434 175.510 0.225 0.000 1.069 120 N CA -0.385 52.735 53.050 0.117 0.000 0.965 120 N CB 1.727 40.323 38.487 0.182 0.000 1.092 120 N HN 0.340 nan 8.380 nan 0.000 0.476 121 V N 0.720 120.712 119.914 0.131 0.000 3.043 121 V HA 0.259 4.405 4.120 0.043 0.000 0.357 121 V C 0.620 176.896 176.094 0.304 0.000 1.372 121 V CA -0.404 62.123 62.300 0.380 0.000 1.214 121 V CB -0.686 31.223 31.823 0.143 0.000 1.224 121 V HN 0.629 nan 8.190 nan 0.000 0.507 122 T N -0.658 113.978 114.554 0.138 0.000 2.934 122 T HA 0.666 5.042 4.350 0.043 0.000 0.283 122 T C -2.628 171.983 174.700 -0.147 0.000 1.005 122 T CA -2.114 59.917 62.100 -0.114 0.000 1.041 122 T CB 1.657 70.460 68.868 -0.107 0.000 1.042 122 T HN 0.283 nan 8.240 nan 0.000 0.505 123 P HA 0.268 nan 4.420 nan 0.000 0.272 123 P C -2.609 174.511 177.300 -0.301 0.000 1.230 123 P CA -1.617 61.301 63.100 -0.304 0.000 0.788 123 P CB -0.699 30.828 31.700 -0.289 0.000 0.949 124 P HA 0.141 nan 4.420 nan 0.000 0.275 124 P C 0.535 177.617 177.300 -0.364 0.000 1.227 124 P CA -0.066 62.793 63.100 -0.403 0.000 0.781 124 P CB 1.035 32.413 31.700 -0.536 0.000 0.906 125 K N 0.592 120.885 120.400 -0.177 0.000 2.057 125 K HA -0.102 4.244 4.320 0.043 0.000 0.207 125 K C 0.684 177.231 176.600 -0.087 0.000 1.049 125 K CA 1.342 57.569 56.287 -0.101 0.000 0.931 125 K CB -0.070 32.407 32.500 -0.038 0.000 0.714 125 K HN 0.504 nan 8.250 nan 0.000 0.440 126 D N -1.091 119.253 120.400 -0.093 0.000 2.471 126 D HA 0.094 4.760 4.640 0.043 0.000 0.245 126 D C -0.111 176.175 176.300 -0.023 0.000 1.116 126 D CA -0.488 53.508 54.000 -0.007 0.000 0.853 126 D CB 0.691 41.512 40.800 0.035 0.000 1.123 126 D HN -0.018 nan 8.370 nan 0.000 0.540 127 Y N 2.308 122.648 120.300 0.066 0.000 2.439 127 Y HA -0.085 4.491 4.550 0.043 0.000 0.292 127 Y C 1.920 177.901 175.900 0.134 0.000 1.130 127 Y CA 0.494 58.654 58.100 0.100 0.000 1.254 127 Y CB 0.153 38.646 38.460 0.056 0.000 1.000 127 Y HN 0.388 nan 8.280 nan 0.000 0.554 128 N N 0.234 119.070 118.700 0.226 0.000 2.120 128 N HA -0.153 4.613 4.740 0.043 0.000 0.188 128 N C 1.571 177.159 175.510 0.130 0.000 1.024 128 N CA 1.300 54.443 53.050 0.153 0.000 0.852 128 N CB -0.186 38.368 38.487 0.112 0.000 1.003 128 N HN 0.315 nan 8.380 nan 0.000 0.424 129 K N -0.368 120.102 120.400 0.117 0.000 2.097 129 K HA -0.119 4.227 4.320 0.043 0.000 0.205 129 K C 1.910 178.551 176.600 0.069 0.000 1.050 129 K CA 0.515 56.854 56.287 0.087 0.000 0.938 129 K CB -0.169 32.362 32.500 0.051 0.000 0.718 129 K HN 0.390 nan 8.250 nan 0.000 0.442 130 W N 3.023 124.269 121.300 -0.090 0.000 2.355 130 W HA -0.205 4.481 4.660 0.043 0.000 0.309 130 W C 1.994 178.477 176.519 -0.059 0.000 1.206 130 W CA 1.341 58.628 57.345 -0.096 0.000 1.284 130 W CB -0.161 29.239 29.460 -0.100 0.000 1.145 130 W HN 0.034 nan 8.180 nan 0.000 0.502 131 R N 0.822 121.392 120.500 0.116 0.000 2.083 131 R HA -0.203 4.163 4.340 0.043 0.000 0.237 131 R C 1.627 177.864 176.300 -0.105 0.000 1.137 131 R CA 2.371 58.462 56.100 -0.015 0.000 0.951 131 R CB -0.861 29.487 30.300 0.080 0.000 0.851 131 R HN 0.003 nan 8.270 nan 0.000 0.434 132 D N 1.017 121.400 120.400 -0.028 0.000 2.178 132 D HA -0.180 4.486 4.640 0.043 0.000 0.201 132 D C 1.903 178.151 176.300 -0.087 0.000 0.980 132 D CA 0.779 54.771 54.000 -0.013 0.000 0.842 132 D CB -0.219 40.644 40.800 0.105 0.000 0.948 132 D HN 0.277 nan 8.370 nan 0.000 0.472 133 L N 0.451 121.608 121.223 -0.110 0.000 2.005 133 L HA -0.155 4.211 4.340 0.043 0.000 0.207 133 L C 2.075 178.718 176.870 -0.378 0.000 1.072 133 L CA 0.922 55.658 54.840 -0.173 0.000 0.744 133 L CB -0.120 41.795 42.059 -0.240 0.000 0.895 133 L HN -0.041 nan 8.230 nan 0.000 0.433 134 I N -0.292 119.948 120.570 -0.551 0.000 2.151 134 I HA -0.278 3.918 4.170 0.043 0.000 0.243 134 I C 2.669 178.561 176.117 -0.375 0.000 1.080 134 I CA 1.274 62.196 61.300 -0.629 0.000 1.339 134 I CB -1.320 36.229 38.000 -0.752 0.000 1.039 134 I HN 0.126 nan 8.210 nan 0.000 0.409 135 V N 1.174 120.913 119.914 -0.291 0.000 2.358 135 V HA -0.237 3.909 4.120 0.043 0.000 0.246 135 V C 2.804 178.766 176.094 -0.220 0.000 1.047 135 V CA 1.683 63.858 62.300 -0.208 0.000 1.035 135 V CB -1.066 30.668 31.823 -0.148 0.000 0.658 135 V HN 0.463 nan 8.190 nan 0.000 0.452 136 A N -0.281 122.349 122.820 -0.318 0.000 1.883 136 A HA -0.179 4.167 4.320 0.043 0.000 0.217 136 A C 2.400 179.862 177.584 -0.203 0.000 1.186 136 A CA 2.308 54.110 52.037 -0.392 0.000 0.624 136 A CB -0.705 17.638 19.000 -1.094 0.000 0.822 136 A HN 0.331 nan 8.150 nan 0.000 0.444 137 V N -0.561 119.237 119.914 -0.193 0.000 2.270 137 V HA -0.200 3.946 4.120 0.043 0.000 0.245 137 V C 2.596 178.422 176.094 -0.447 0.000 1.043 137 V CA 1.905 64.086 62.300 -0.198 0.000 1.014 137 V CB -0.722 31.052 31.823 -0.082 0.000 0.645 137 V HN 0.365 nan 8.190 nan 0.000 0.447 138 V N -0.229 119.577 119.914 -0.179 0.000 2.343 138 V HA -0.257 3.889 4.120 0.043 0.000 0.247 138 V C 2.593 178.656 176.094 -0.051 0.000 1.051 138 V CA 2.316 64.616 62.300 -0.001 0.000 1.036 138 V CB -0.765 31.045 31.823 -0.022 0.000 0.654 138 V HN 0.529 nan 8.190 nan 0.000 0.451 139 S N -0.762 114.868 115.700 -0.117 0.000 2.353 139 S HA -0.304 4.192 4.470 0.043 0.000 0.222 139 S C 2.023 176.546 174.600 -0.130 0.000 1.035 139 S CA 2.155 60.293 58.200 -0.105 0.000 1.025 139 S CB -0.508 62.628 63.200 -0.107 0.000 0.902 139 S HN 0.841 nan 8.310 nan 0.000 0.440 140 H N 0.898 119.761 119.070 -0.345 0.000 2.352 140 H HA -0.036 4.546 4.556 0.043 0.000 0.299 140 H C 1.724 176.917 175.328 -0.224 0.000 1.097 140 H CA 1.758 57.492 56.048 -0.522 0.000 1.311 140 H CB -0.721 28.211 29.762 -1.384 0.000 1.377 140 H HN 0.509 nan 8.280 nan 0.000 0.504 141 F N -0.195 119.544 119.950 -0.351 0.000 2.095 141 F HA -0.181 4.372 4.527 0.044 0.000 0.298 141 F C 2.565 178.257 175.800 -0.180 0.000 1.104 141 F CA 0.841 58.748 58.000 -0.156 0.000 1.232 141 F CB -0.206 38.862 39.000 0.113 0.000 0.987 141 F HN 0.164 nan 8.300 nan 0.000 0.475 142 I N 0.176 120.752 120.570 0.010 0.000 2.226 142 I HA -0.271 3.925 4.170 0.043 0.000 0.245 142 I C 2.142 178.199 176.117 -0.101 0.000 1.100 142 I CA 1.445 62.704 61.300 -0.067 0.000 1.374 142 I CB -0.427 37.537 38.000 -0.059 0.000 1.057 142 I HN 0.138 nan 8.210 nan 0.000 0.413 143 E N 0.221 120.347 120.200 -0.123 0.000 2.118 143 E HA -0.265 4.111 4.350 0.043 0.000 0.195 143 E C 2.281 178.771 176.600 -0.183 0.000 0.992 143 E CA 1.106 57.435 56.400 -0.119 0.000 0.804 143 E CB -0.072 29.584 29.700 -0.074 0.000 0.741 143 E HN 0.341 nan 8.360 nan 0.000 0.458 144 R N -0.562 119.741 120.500 -0.329 0.000 2.066 144 R HA -0.064 4.302 4.340 0.043 0.000 0.224 144 R C 1.263 177.191 176.300 -0.620 0.000 1.122 144 R CA 1.182 56.957 56.100 -0.543 0.000 0.974 144 R CB 0.120 29.896 30.300 -0.873 0.000 0.871 144 R HN 0.216 nan 8.270 nan 0.000 0.435 145 Y N -0.898 119.339 120.300 -0.104 0.000 2.442 145 Y HA 0.373 4.949 4.550 0.044 0.000 0.250 145 Y C 0.628 176.450 175.900 -0.129 0.000 1.113 145 Y CA 0.156 58.199 58.100 -0.096 0.000 1.273 145 Y CB 1.382 39.780 38.460 -0.104 0.000 1.138 145 Y HN 0.323 nan 8.280 nan 0.000 0.522 146 G N 0.809 109.585 108.800 -0.040 0.000 2.692 146 G HA2 -0.241 3.745 3.960 0.043 0.000 0.686 146 G HA3 -0.241 3.745 3.960 0.043 0.000 0.686 146 G C 0.115 174.948 174.900 -0.110 0.000 1.243 146 G CA -0.266 44.794 45.100 -0.067 0.000 0.782 146 G HN 0.152 nan 8.290 nan 0.000 0.625 147 I N 0.710 121.220 120.570 -0.100 0.000 2.286 147 I HA -0.047 4.149 4.170 0.043 0.000 0.248 147 I C 2.339 178.373 176.117 -0.139 0.000 1.115 147 I CA 2.630 63.862 61.300 -0.113 0.000 1.392 147 I CB -0.324 37.630 38.000 -0.076 0.000 1.065 147 I HN 0.761 nan 8.210 nan 0.000 0.418 148 E N -0.223 119.908 120.200 -0.116 0.000 2.077 148 E HA -0.300 4.076 4.350 0.043 0.000 0.193 148 E C 2.048 178.569 176.600 -0.133 0.000 0.989 148 E CA 1.437 57.771 56.400 -0.110 0.000 0.800 148 E CB -0.133 29.521 29.700 -0.076 0.000 0.746 148 E HN 0.466 nan 8.360 nan 0.000 0.452 149 E N 0.648 120.754 120.200 -0.157 0.000 2.051 149 E HA -0.147 4.229 4.350 0.043 0.000 0.192 149 E C 1.977 178.252 176.600 -0.542 0.000 0.991 149 E CA 1.058 57.331 56.400 -0.210 0.000 0.799 149 E CB -0.191 29.430 29.700 -0.132 0.000 0.748 149 E HN 0.029 nan 8.360 nan 0.000 0.449 150 V N 0.854 120.344 119.914 -0.707 0.000 2.626 150 V HA -0.147 3.999 4.120 0.043 0.000 0.252 150 V C 2.277 178.129 176.094 -0.403 0.000 1.067 150 V CA 1.839 63.502 62.300 -1.062 0.000 1.081 150 V CB -0.505 30.914 31.823 -0.673 0.000 0.686 150 V HN 0.221 nan 8.190 nan 0.000 0.468 151 R N 0.400 120.787 120.500 -0.188 0.000 2.235 151 R HA -0.084 4.282 4.340 0.043 0.000 0.213 151 R C 2.247 178.584 176.300 0.062 0.000 1.059 151 R CA 1.527 57.623 56.100 -0.006 0.000 0.997 151 R CB -0.336 29.933 30.300 -0.051 0.000 0.884 151 R HN 0.734 nan 8.270 nan 0.000 0.462 152 T N -2.858 111.722 114.554 0.044 0.000 3.081 152 T HA 0.007 4.383 4.350 0.043 0.000 0.255 152 T C 0.422 175.336 174.700 0.356 0.000 1.113 152 T CA -0.338 61.873 62.100 0.185 0.000 1.082 152 T CB 0.033 69.004 68.868 0.171 0.000 0.939 152 T HN 0.023 nan 8.240 nan 0.000 0.506 153 W N 1.372 122.658 121.300 -0.023 0.000 2.049 153 W HA 0.653 5.340 4.660 0.044 0.000 0.356 153 W C 0.113 176.414 176.519 -0.362 0.000 1.323 153 W CA -1.976 55.238 57.345 -0.219 0.000 1.336 153 W CB -0.112 29.079 29.460 -0.447 0.000 1.176 153 W HN 0.102 nan 8.180 nan 0.000 0.623 154 L N 0.858 121.776 121.223 -0.508 0.000 2.341 154 L HA 0.540 4.906 4.340 0.043 0.000 0.267 154 L C -1.035 175.485 176.870 -0.584 0.000 1.009 154 L CA -0.804 53.693 54.840 -0.572 0.000 0.819 154 L CB 1.462 42.727 42.059 -1.324 0.000 1.323 154 L HN 0.058 nan 8.230 nan 0.000 0.425 155 F N 0.509 120.598 119.950 0.231 0.000 2.513 155 F HA 0.353 4.906 4.527 0.044 0.000 0.358 155 F C 0.120 176.227 175.800 0.511 0.000 1.118 155 F CA -0.492 57.663 58.000 0.259 0.000 1.037 155 F CB 1.486 40.652 39.000 0.278 0.000 1.276 155 F HN 0.390 nan 8.300 nan 0.000 0.446 156 E N 2.557 123.152 120.200 0.659 0.000 2.249 156 E HA 0.491 4.866 4.350 0.043 0.000 0.280 156 E C -1.094 175.843 176.600 0.562 0.000 1.016 156 E CA -0.572 56.235 56.400 0.679 0.000 0.830 156 E CB 1.497 31.557 29.700 0.599 0.000 1.081 156 E HN 0.358 nan 8.360 nan 0.000 0.395 157 V N 7.180 127.466 119.914 0.620 0.000 2.348 157 V HA 0.173 4.319 4.120 0.043 0.000 0.270 157 V C 0.131 176.680 176.094 0.758 0.000 1.037 157 V CA -0.284 62.459 62.300 0.739 0.000 0.872 157 V CB -0.543 31.712 31.823 0.720 0.000 1.002 157 V HN 0.807 nan 8.190 nan 0.000 0.464 158 W N 3.800 125.356 121.300 0.427 0.000 3.155 158 W HA -0.243 4.444 4.660 0.044 0.000 0.320 158 W C -0.509 176.097 176.519 0.144 0.000 0.084 158 W CA 0.560 58.078 57.345 0.288 0.000 0.458 158 W CB -0.187 29.421 29.460 0.247 0.000 2.703 158 W HN 0.719 nan 8.180 nan 0.000 0.418 159 N N 0.990 119.581 118.700 -0.183 0.000 2.425 159 N HA 0.229 4.995 4.740 0.043 0.000 0.289 159 N C -1.039 174.348 175.510 -0.205 0.000 1.074 159 N CA 0.300 53.224 53.050 -0.209 0.000 0.905 159 N CB 1.035 39.331 38.487 -0.319 0.000 1.586 159 N HN 0.332 nan 8.380 nan 0.000 0.490 160 E N 1.656 121.728 120.200 -0.213 0.000 2.149 160 E HA -0.181 4.195 4.350 0.043 0.000 0.191 160 E C -1.659 174.874 176.600 -0.111 0.000 1.384 160 E CA 0.194 56.470 56.400 -0.206 0.000 0.698 160 E CB -0.431 29.118 29.700 -0.252 0.000 1.086 160 E HN 0.586 nan 8.360 nan 0.000 0.338 161 P HA -0.181 nan 4.420 nan 0.000 0.223 161 P C 0.779 177.905 177.300 -0.290 0.000 1.151 161 P CA 1.158 64.138 63.100 -0.199 0.000 0.787 161 P CB -0.010 31.275 31.700 -0.692 0.000 0.788 162 N N -0.128 118.022 118.700 -0.916 0.000 2.501 162 N HA -0.001 4.765 4.740 0.043 0.000 0.195 162 N C -0.057 175.252 175.510 -0.335 0.000 1.213 162 N CA 0.114 52.537 53.050 -1.046 0.000 0.864 162 N CB -0.490 36.959 38.487 -1.730 0.000 0.999 162 N HN 0.172 nan 8.380 nan 0.000 0.454 163 L N -0.007 121.156 121.223 -0.099 0.000 2.409 163 L HA 0.304 4.670 4.340 0.043 0.000 0.272 163 L C 0.888 177.798 176.870 0.067 0.000 0.980 163 L CA -0.682 54.160 54.840 0.003 0.000 0.826 163 L CB 2.136 44.236 42.059 0.068 0.000 1.268 163 L HN -0.267 nan 8.230 nan 0.000 0.407 164 V N 3.769 123.683 119.914 0.001 0.000 2.380 164 V HA -0.292 3.854 4.120 0.043 0.000 0.251 164 V C 1.965 178.003 176.094 -0.093 0.000 1.063 164 V CA 2.436 64.722 62.300 -0.024 0.000 1.055 164 V CB -0.781 31.010 31.823 -0.053 0.000 0.657 164 V HN 0.888 nan 8.190 nan 0.000 0.455 165 N N -0.792 117.781 118.700 -0.212 0.000 2.192 165 N HA -0.172 4.594 4.740 0.043 0.000 0.188 165 N C 1.465 176.609 175.510 -0.610 0.000 1.013 165 N CA 1.529 54.285 53.050 -0.491 0.000 0.863 165 N CB -0.149 37.870 38.487 -0.779 0.000 0.990 165 N HN 0.496 nan 8.380 nan 0.000 0.430 166 F N -1.790 118.097 119.950 -0.105 0.000 2.678 166 F HA 0.277 4.830 4.527 0.043 0.000 0.305 166 F C 0.209 176.281 175.800 0.453 0.000 1.090 166 F CA -0.306 57.670 58.000 -0.040 0.000 1.272 166 F CB 0.749 39.736 39.000 -0.022 0.000 1.060 166 F HN 0.056 nan 8.300 nan 0.000 0.576 167 W N 1.893 123.344 121.300 0.251 0.000 4.000 167 W HA 0.161 4.848 4.660 0.044 0.000 0.302 167 W C -1.322 175.248 176.519 0.084 0.000 1.206 167 W CA -1.247 56.258 57.345 0.267 0.000 1.286 167 W CB 0.766 30.413 29.460 0.313 0.000 1.234 167 W HN -0.377 nan 8.180 nan 0.000 0.477 168 K N 5.787 125.932 120.400 -0.426 0.000 2.437 168 K HA -0.075 4.271 4.320 0.043 0.000 0.277 168 K C 0.386 176.763 176.600 -0.372 0.000 1.073 168 K CA 1.667 57.717 56.287 -0.395 0.000 1.105 168 K CB 0.350 32.566 32.500 -0.472 0.000 0.881 168 K HN 0.523 nan 8.250 nan 0.000 0.475 169 D N 2.544 122.840 120.400 -0.173 0.000 3.079 169 D HA -0.246 4.420 4.640 0.043 0.000 0.214 169 D C 0.108 176.413 176.300 0.008 0.000 1.145 169 D CA 1.192 55.137 54.000 -0.092 0.000 0.958 169 D CB -1.616 39.116 40.800 -0.114 0.000 1.117 169 D HN 0.894 nan 8.370 nan 0.000 0.416 170 A N -0.193 122.675 122.820 0.081 0.000 2.596 170 A HA -0.318 4.027 4.320 0.043 0.000 0.300 170 A C 0.470 178.296 177.584 0.403 0.000 1.495 170 A CA 1.145 53.353 52.037 0.286 0.000 0.769 170 A CB -1.526 17.585 19.000 0.184 0.000 1.047 170 A HN 0.428 nan 8.150 nan 0.000 0.436 171 N N 0.146 119.010 118.700 0.273 0.000 2.406 171 N HA 0.116 4.882 4.740 0.043 0.000 0.269 171 N C 1.011 176.711 175.510 0.315 0.000 1.210 171 N CA 0.653 53.815 53.050 0.186 0.000 0.966 171 N CB 0.580 39.046 38.487 -0.035 0.000 1.293 171 N HN 0.656 nan 8.380 nan 0.000 0.491 172 K N 2.594 123.010 120.400 0.027 0.000 2.020 172 K HA -0.180 4.166 4.320 0.043 0.000 0.212 172 K C 1.299 177.426 176.600 -0.789 0.000 1.050 172 K CA 1.465 57.336 56.287 -0.694 0.000 0.929 172 K CB 0.196 32.061 32.500 -1.058 0.000 0.714 172 K HN 0.460 nan 8.250 nan 0.000 0.443 173 Q N 0.303 119.835 119.800 -0.447 0.000 2.167 173 Q HA -0.164 4.202 4.340 0.043 0.000 0.202 173 Q C 1.959 177.865 176.000 -0.158 0.000 0.970 173 Q CA 1.359 56.968 55.803 -0.324 0.000 0.855 173 Q CB -0.090 28.571 28.738 -0.129 0.000 0.911 173 Q HN 0.381 nan 8.270 nan 0.000 0.438 174 E N -0.069 120.131 120.200 0.000 0.000 2.072 174 E HA -0.173 4.203 4.350 0.043 0.000 0.191 174 E C 1.756 178.528 176.600 0.286 0.000 0.985 174 E CA 0.816 57.319 56.400 0.171 0.000 0.801 174 E CB -0.324 29.503 29.700 0.212 0.000 0.750 174 E HN 0.384 nan 8.360 nan 0.000 0.452 175 Y N 0.020 120.445 120.300 0.208 0.000 2.181 175 Y HA -0.194 4.382 4.550 0.043 0.000 0.288 175 Y C 1.753 177.668 175.900 0.025 0.000 1.146 175 Y CA 1.827 59.860 58.100 -0.112 0.000 1.164 175 Y CB -0.528 37.810 38.460 -0.203 0.000 0.982 175 Y HN 0.105 nan 8.280 nan 0.000 0.515 176 F N 0.625 120.373 119.950 -0.337 0.000 2.126 176 F HA -0.293 4.260 4.527 0.043 0.000 0.299 176 F C 2.636 178.143 175.800 -0.489 0.000 1.096 176 F CA 1.423 59.008 58.000 -0.692 0.000 1.255 176 F CB -0.313 37.836 39.000 -1.418 0.000 0.997 176 F HN 0.043 nan 8.300 nan 0.000 0.479 177 K N 0.882 121.201 120.400 -0.134 0.000 2.097 177 K HA -0.212 4.134 4.320 0.043 0.000 0.205 177 K C 2.073 178.578 176.600 -0.159 0.000 1.050 177 K CA 1.052 57.270 56.287 -0.114 0.000 0.938 177 K CB -0.280 32.081 32.500 -0.232 0.000 0.718 177 K HN 0.190 nan 8.250 nan 0.000 0.442 178 L N 0.793 121.934 121.223 -0.137 0.000 2.046 178 L HA -0.185 4.180 4.340 0.043 0.000 0.208 178 L C 2.226 179.045 176.870 -0.085 0.000 1.077 178 L CA 1.681 56.466 54.840 -0.092 0.000 0.747 178 L CB -0.733 41.139 42.059 -0.311 0.000 0.896 178 L HN 0.273 nan 8.230 nan 0.000 0.432 179 Y N 0.478 120.572 120.300 -0.343 0.000 2.145 179 Y HA -0.309 4.267 4.550 0.043 0.000 0.286 179 Y C 2.634 178.570 175.900 0.060 0.000 1.145 179 Y CA 2.266 60.281 58.100 -0.141 0.000 1.148 179 Y CB -0.249 38.113 38.460 -0.164 0.000 0.981 179 Y HN 0.485 nan 8.280 nan 0.000 0.507 180 E N -0.518 119.770 120.200 0.146 0.000 2.038 180 E HA -0.209 4.167 4.350 0.043 0.000 0.195 180 E C 2.152 178.743 176.600 -0.015 0.000 1.000 180 E CA 2.042 58.512 56.400 0.116 0.000 0.803 180 E CB -0.432 29.415 29.700 0.245 0.000 0.750 180 E HN 0.326 nan 8.360 nan 0.000 0.448 181 V N 0.783 120.711 119.914 0.023 0.000 2.332 181 V HA -0.286 3.860 4.120 0.043 0.000 0.248 181 V C 2.350 178.489 176.094 0.074 0.000 1.055 181 V CA 2.268 64.616 62.300 0.080 0.000 1.038 181 V CB -0.685 31.265 31.823 0.211 0.000 0.651 181 V HN 0.464 nan 8.190 nan 0.000 0.450 182 T N 0.114 114.713 114.554 0.076 0.000 2.698 182 T HA -0.088 4.288 4.350 0.043 0.000 0.260 182 T C 2.101 176.721 174.700 -0.133 0.000 1.044 182 T CA 1.425 63.540 62.100 0.024 0.000 1.149 182 T CB -0.550 68.426 68.868 0.180 0.000 0.864 182 T HN 0.552 nan 8.240 nan 0.000 0.419 183 A N 2.047 124.683 122.820 -0.305 0.000 1.903 183 A HA -0.233 4.113 4.320 0.043 0.000 0.219 183 A C 2.377 179.873 177.584 -0.147 0.000 1.191 183 A CA 1.846 53.700 52.037 -0.305 0.000 0.638 183 A CB -0.614 18.065 19.000 -0.535 0.000 0.823 183 A HN 0.400 nan 8.150 nan 0.000 0.451 184 R N -1.029 119.403 120.500 -0.113 0.000 2.115 184 R HA 0.016 4.382 4.340 0.043 0.000 0.226 184 R C 2.486 178.744 176.300 -0.070 0.000 1.100 184 R CA 0.932 56.991 56.100 -0.069 0.000 0.980 184 R CB -0.375 29.899 30.300 -0.043 0.000 0.875 184 R HN 0.554 nan 8.270 nan 0.000 0.445 185 A N 0.705 123.475 122.820 -0.084 0.000 1.855 185 A HA -0.111 4.235 4.320 0.043 0.000 0.215 185 A C 2.313 179.817 177.584 -0.132 0.000 1.191 185 A CA 1.278 53.250 52.037 -0.109 0.000 0.613 185 A CB -0.617 18.293 19.000 -0.150 0.000 0.829 185 A HN 0.086 nan 8.150 nan 0.000 0.442 186 V N 0.702 120.527 119.914 -0.149 0.000 2.231 186 V HA -0.289 3.857 4.120 0.043 0.000 0.248 186 V C 2.560 178.584 176.094 -0.117 0.000 1.054 186 V CA 2.329 64.532 62.300 -0.161 0.000 1.015 186 V CB -0.641 31.093 31.823 -0.149 0.000 0.638 186 V HN 0.438 nan 8.190 nan 0.000 0.444 187 K N 0.754 121.106 120.400 -0.080 0.000 2.147 187 K HA -0.121 4.225 4.320 0.043 0.000 0.205 187 K C 2.455 179.024 176.600 -0.051 0.000 1.049 187 K CA 1.692 57.948 56.287 -0.052 0.000 0.936 187 K CB -0.771 31.705 32.500 -0.040 0.000 0.722 187 K HN 0.708 nan 8.250 nan 0.000 0.446 188 S N 0.402 116.067 115.700 -0.058 0.000 2.399 188 S HA -0.088 4.408 4.470 0.043 0.000 0.231 188 S C 2.202 176.772 174.600 -0.049 0.000 1.022 188 S CA 1.156 59.326 58.200 -0.050 0.000 0.983 188 S CB -0.550 62.620 63.200 -0.050 0.000 0.803 188 S HN -0.011 nan 8.310 nan 0.000 0.480 189 V N 1.542 121.419 119.914 -0.063 0.000 2.283 189 V HA 0.095 4.241 4.120 0.043 0.000 0.243 189 V C 0.784 176.857 176.094 -0.034 0.000 1.039 189 V CA 1.736 64.002 62.300 -0.057 0.000 1.016 189 V CB -0.774 31.002 31.823 -0.077 0.000 0.650 189 V HN 0.660 nan 8.190 nan 0.000 0.449 190 D N -1.475 118.908 120.400 -0.028 0.000 2.970 190 D HA 0.299 4.965 4.640 0.043 0.000 0.230 190 D C -2.236 174.075 176.300 0.018 0.000 1.276 190 D CA -1.372 52.637 54.000 0.014 0.000 0.910 190 D CB 2.301 43.128 40.800 0.046 0.000 1.590 190 D HN -0.067 nan 8.370 nan 0.000 0.551 191 P HA -0.128 nan 4.420 nan 0.000 0.223 191 P C 0.791 178.068 177.300 -0.038 0.000 1.151 191 P CA 0.921 63.989 63.100 -0.054 0.000 0.787 191 P CB 0.149 31.776 31.700 -0.121 0.000 0.788 192 H N -0.579 118.506 119.070 0.025 0.000 2.546 192 H HA 0.114 4.696 4.556 0.043 0.000 0.277 192 H C 1.063 176.441 175.328 0.083 0.000 1.004 192 H CA 0.148 56.225 56.048 0.048 0.000 1.231 192 H CB -0.164 29.622 29.762 0.038 0.000 1.382 192 H HN 0.185 nan 8.280 nan 0.000 0.580 193 L N 2.143 123.482 121.223 0.193 0.000 2.490 193 L HA -0.014 4.352 4.340 0.043 0.000 0.274 193 L C 0.424 177.445 176.870 0.251 0.000 1.201 193 L CA 0.406 55.371 54.840 0.209 0.000 0.869 193 L CB 0.477 42.569 42.059 0.057 0.000 1.123 193 L HN 0.062 nan 8.230 nan 0.000 0.484 194 Q N 2.726 122.762 119.800 0.393 0.000 2.360 194 Q HA 0.430 4.796 4.340 0.043 0.000 0.254 194 Q C -0.735 175.603 176.000 0.564 0.000 0.975 194 Q CA -0.254 55.797 55.803 0.412 0.000 0.912 194 Q CB 2.330 31.292 28.738 0.374 0.000 1.212 194 Q HN 0.433 nan 8.270 nan 0.000 0.452 195 V N 1.990 122.131 119.914 0.378 0.000 2.680 195 V HA 0.972 5.118 4.120 0.043 0.000 0.309 195 V C -0.457 175.603 176.094 -0.058 0.000 1.052 195 V CA -0.218 62.268 62.300 0.310 0.000 0.908 195 V CB 1.843 33.791 31.823 0.207 0.000 1.001 195 V HN 0.822 nan 8.190 nan 0.000 0.431 196 G N 2.699 111.309 108.800 -0.318 0.000 2.608 196 G HA2 0.834 4.820 3.960 0.043 0.000 0.291 196 G HA3 0.834 4.820 3.960 0.043 0.000 0.291 196 G C -0.547 174.237 174.900 -0.194 0.000 1.425 196 G CA -0.006 44.521 45.100 -0.955 0.000 0.787 196 G HN 1.521 nan 8.290 nan 0.000 0.484 197 G N -1.362 107.290 108.800 -0.247 0.000 2.494 197 G HA2 0.690 4.676 3.960 0.043 0.000 0.308 197 G HA3 0.690 4.676 3.960 0.043 0.000 0.308 197 G C -2.690 171.862 174.900 -0.580 0.000 1.263 197 G CA 0.072 45.017 45.100 -0.259 0.000 0.840 197 G HN 0.535 nan 8.290 nan 0.000 0.479 198 P HA 0.292 nan 4.420 nan 0.000 0.262 198 P C 0.777 177.837 177.300 -0.400 0.000 1.304 198 P CA 1.173 63.898 63.100 -0.626 0.000 0.859 198 P CB 0.941 32.287 31.700 -0.591 0.000 1.310 199 A N 0.556 123.193 122.820 -0.305 0.000 2.872 199 A HA -0.196 4.150 4.320 0.043 0.000 0.273 199 A C 0.555 177.871 177.584 -0.448 0.000 1.442 199 A CA 0.651 52.465 52.037 -0.372 0.000 0.801 199 A CB -2.784 16.091 19.000 -0.208 0.000 1.031 199 A HN 0.521 nan 8.150 nan 0.000 0.582 200 I N -1.930 118.414 120.570 -0.377 0.000 2.779 200 I HA 0.504 4.700 4.170 0.043 0.000 0.285 200 I C 1.262 177.287 176.117 -0.155 0.000 1.134 200 I CA -0.719 60.383 61.300 -0.330 0.000 1.398 200 I CB 0.614 38.403 38.000 -0.353 0.000 1.404 200 I HN 0.775 nan 8.210 nan 0.000 0.587 201 C N 3.495 122.747 119.300 -0.080 0.000 2.639 201 C HA 0.704 5.190 4.460 0.043 0.000 0.360 201 C C 1.170 176.154 174.990 -0.010 0.000 1.351 201 C CA -0.171 58.864 59.018 0.028 0.000 2.408 201 C CB -0.194 27.534 27.740 -0.020 0.000 2.517 201 C HN 1.063 nan 8.230 nan 0.000 0.696 202 G N -0.531 108.309 108.800 0.066 0.000 2.634 202 G HA2 0.501 4.487 3.960 0.043 0.000 0.255 202 G HA3 0.501 4.487 3.960 0.043 0.000 0.255 202 G C 1.027 175.948 174.900 0.035 0.000 1.205 202 G CA 0.144 45.285 45.100 0.068 0.000 0.884 202 G HN 2.573 nan 8.290 nan 0.000 0.549 203 G N -1.705 107.124 108.800 0.048 0.000 2.132 203 G HA2 -0.090 3.896 3.960 0.043 0.000 0.234 203 G HA3 -0.090 3.896 3.960 0.043 0.000 0.234 203 G C 0.531 175.455 174.900 0.040 0.000 0.989 203 G CA 0.808 45.934 45.100 0.045 0.000 0.676 203 G HN 1.631 nan 8.290 nan 0.000 0.522 204 S N -0.825 114.901 115.700 0.043 0.000 2.952 204 S HA 0.224 4.720 4.470 0.043 0.000 0.238 204 S C 0.836 175.530 174.600 0.156 0.000 0.780 204 S CA 0.456 58.700 58.200 0.074 0.000 1.150 204 S CB -0.005 63.149 63.200 -0.078 0.000 1.320 204 S HN 0.217 nan 8.310 nan 0.000 0.540 205 D N 2.281 122.761 120.400 0.133 0.000 2.350 205 D HA -0.093 4.573 4.640 0.043 0.000 0.216 205 D C 2.131 178.551 176.300 0.200 0.000 0.968 205 D CA 0.644 54.733 54.000 0.147 0.000 0.894 205 D CB 0.117 40.979 40.800 0.103 0.000 0.909 205 D HN 0.722 nan 8.370 nan 0.000 0.520 206 E N -0.037 120.292 120.200 0.216 0.000 2.267 206 E HA -0.212 4.164 4.350 0.043 0.000 0.197 206 E C 1.707 178.472 176.600 0.275 0.000 0.998 206 E CA 0.566 57.090 56.400 0.208 0.000 0.830 206 E CB -0.837 28.961 29.700 0.163 0.000 0.751 206 E HN 0.367 nan 8.360 nan 0.000 0.491 207 W N 1.347 122.715 121.300 0.113 0.000 2.342 207 W HA -0.027 4.659 4.660 0.044 0.000 0.297 207 W C 2.381 179.032 176.519 0.219 0.000 1.213 207 W CA 1.160 58.601 57.345 0.159 0.000 1.251 207 W CB -0.448 29.051 29.460 0.065 0.000 1.136 207 W HN 0.036 nan 8.180 nan 0.000 0.526 208 I N -0.852 119.937 120.570 0.365 0.000 2.202 208 I HA -0.320 3.876 4.170 0.043 0.000 0.242 208 I C 2.334 178.620 176.117 0.283 0.000 1.091 208 I CA 1.711 63.184 61.300 0.289 0.000 1.368 208 I CB -1.031 37.078 38.000 0.182 0.000 1.058 208 I HN -0.167 nan 8.210 nan 0.000 0.410 209 T N 0.125 114.814 114.554 0.225 0.000 2.684 209 T HA -0.190 4.186 4.350 0.043 0.000 0.267 209 T C 1.487 176.312 174.700 0.209 0.000 1.036 209 T CA 1.751 63.965 62.100 0.190 0.000 1.148 209 T CB -0.331 68.628 68.868 0.151 0.000 0.863 209 T HN 0.300 nan 8.240 nan 0.000 0.436 210 D N 0.372 120.911 120.400 0.231 0.000 2.178 210 D HA -0.013 4.653 4.640 0.043 0.000 0.202 210 D C 1.630 178.040 176.300 0.183 0.000 0.974 210 D CA 0.497 54.641 54.000 0.240 0.000 0.841 210 D CB -0.434 40.507 40.800 0.235 0.000 0.953 210 D HN 0.347 nan 8.370 nan 0.000 0.478 211 F N 1.262 121.240 119.950 0.046 0.000 2.113 211 F HA -0.065 4.488 4.527 0.043 0.000 0.297 211 F C 1.938 177.597 175.800 -0.236 0.000 1.103 211 F CA 1.122 58.941 58.000 -0.302 0.000 1.248 211 F CB -0.287 38.725 39.000 0.021 0.000 0.999 211 F HN -0.121 nan 8.300 nan 0.000 0.475 212 L N -0.778 120.357 121.223 -0.146 0.000 2.156 212 L HA -0.200 4.166 4.340 0.043 0.000 0.208 212 L C 2.616 179.451 176.870 -0.058 0.000 1.095 212 L CA 1.154 55.892 54.840 -0.170 0.000 0.770 212 L CB -1.043 41.062 42.059 0.076 0.000 0.914 212 L HN 0.250 nan 8.230 nan 0.000 0.439 213 H N -0.338 118.710 119.070 -0.036 0.000 2.357 213 H HA -0.195 4.387 4.556 0.043 0.000 0.301 213 H C 2.149 177.425 175.328 -0.087 0.000 1.082 213 H CA 1.803 57.831 56.048 -0.032 0.000 1.342 213 H CB -0.064 29.698 29.762 -0.001 0.000 1.389 213 H HN 0.250 nan 8.280 nan 0.000 0.511 214 F N 0.987 120.813 119.950 -0.207 0.000 2.091 214 F HA -0.298 4.255 4.527 0.043 0.000 0.299 214 F C 2.694 178.308 175.800 -0.311 0.000 1.103 214 F CA 1.725 59.526 58.000 -0.332 0.000 1.228 214 F CB -0.860 37.650 39.000 -0.817 0.000 0.984 214 F HN 0.148 nan 8.300 nan 0.000 0.477 215 C N 0.321 119.382 119.300 -0.398 0.000 2.440 215 C HA -0.045 4.441 4.460 0.043 0.000 0.278 215 C C 3.131 178.039 174.990 -0.136 0.000 1.295 215 C CA 0.967 59.762 59.018 -0.371 0.000 1.738 215 C CB -1.854 25.547 27.740 -0.564 0.000 1.987 215 C HN 0.673 nan 8.230 nan 0.000 0.492 216 A N 0.473 123.248 122.820 -0.075 0.000 1.841 216 A HA -0.201 4.145 4.320 0.043 0.000 0.214 216 A C 2.046 179.494 177.584 -0.226 0.000 1.195 216 A CA 1.659 53.580 52.037 -0.193 0.000 0.611 216 A CB -0.735 17.982 19.000 -0.472 0.000 0.835 216 A HN 0.647 nan 8.150 nan 0.000 0.443 217 E N -0.790 119.275 120.200 -0.225 0.000 2.070 217 E HA -0.202 4.174 4.350 0.043 0.000 0.197 217 E C 1.992 178.469 176.600 -0.206 0.000 1.004 217 E CA 1.357 57.670 56.400 -0.146 0.000 0.805 217 E CB -0.099 29.573 29.700 -0.047 0.000 0.744 217 E HN 0.470 nan 8.360 nan 0.000 0.451 218 R N -0.345 119.945 120.500 -0.351 0.000 2.362 218 R HA 0.194 4.560 4.340 0.043 0.000 0.227 218 R C -0.207 175.939 176.300 -0.257 0.000 0.905 218 R CA -0.109 55.773 56.100 -0.363 0.000 1.067 218 R CB 0.396 30.310 30.300 -0.644 0.000 1.078 218 R HN 0.050 nan 8.270 nan 0.000 0.516 219 R N 0.178 120.560 120.500 -0.196 0.000 3.336 219 R HA -0.127 4.239 4.340 0.043 0.000 0.260 219 R C -0.813 175.435 176.300 -0.087 0.000 1.032 219 R CA 0.386 56.424 56.100 -0.103 0.000 0.693 219 R CB -2.238 28.012 30.300 -0.082 0.000 1.134 219 R HN -0.014 nan 8.270 nan 0.000 0.433 220 V N 1.183 121.026 119.914 -0.119 0.000 2.465 220 V HA 0.242 4.388 4.120 0.043 0.000 0.279 220 V C -1.591 174.492 176.094 -0.019 0.000 1.045 220 V CA -1.760 60.503 62.300 -0.062 0.000 0.938 220 V CB 1.541 33.348 31.823 -0.026 0.000 0.986 220 V HN 0.052 nan 8.190 nan 0.000 0.467 221 P HA 0.234 nan 4.420 nan 0.000 0.267 221 P C -0.954 176.366 177.300 0.033 0.000 1.209 221 P CA 0.123 63.230 63.100 0.011 0.000 0.763 221 P CB 0.494 32.201 31.700 0.012 0.000 0.816 222 V N 1.662 121.505 119.914 -0.119 0.000 2.709 222 V HA 0.421 4.567 4.120 0.043 0.000 0.308 222 V C 0.099 176.112 176.094 -0.135 0.000 1.062 222 V CA -0.447 61.752 62.300 -0.169 0.000 0.901 222 V CB 2.498 33.970 31.823 -0.585 0.000 1.003 222 V HN 0.380 nan 8.190 nan 0.000 0.425 223 D N 1.994 122.369 120.400 -0.042 0.000 2.489 223 D HA 0.251 4.917 4.640 0.043 0.000 0.231 223 D C -0.075 176.337 176.300 0.186 0.000 1.114 223 D CA 0.876 54.938 54.000 0.103 0.000 0.842 223 D CB 1.497 42.431 40.800 0.223 0.000 1.133 223 D HN 0.599 nan 8.370 nan 0.000 0.506 224 F N -0.992 118.994 119.950 0.060 0.000 2.711 224 F HA 0.622 5.175 4.527 0.045 0.000 0.313 224 F C -1.503 174.316 175.800 0.032 0.000 1.141 224 F CA -1.354 56.638 58.000 -0.014 0.000 0.941 224 F CB 1.012 39.965 39.000 -0.079 0.000 1.349 224 F HN -0.390 nan 8.300 nan 0.000 0.464 225 V N 2.023 122.064 119.914 0.211 0.000 2.495 225 V HA 0.728 4.874 4.120 0.043 0.000 0.298 225 V C -0.484 175.745 176.094 0.225 0.000 1.031 225 V CA -0.283 62.100 62.300 0.139 0.000 0.871 225 V CB 1.517 33.384 31.823 0.074 0.000 0.988 225 V HN 1.059 nan 8.190 nan 0.000 0.432 226 S N 5.506 121.295 115.700 0.148 0.000 2.566 226 S HA 0.931 5.427 4.470 0.043 0.000 0.298 226 S C -0.770 173.749 174.600 -0.135 0.000 1.083 226 S CA -0.887 57.358 58.200 0.076 0.000 0.978 226 S CB 2.802 66.118 63.200 0.193 0.000 1.073 226 S HN 0.674 nan 8.310 nan 0.000 0.491 227 R N 0.606 120.971 120.500 -0.225 0.000 2.664 227 R HA 0.274 4.640 4.340 0.043 0.000 0.260 227 R C -2.142 174.002 176.300 -0.260 0.000 1.062 227 R CA -0.365 55.584 56.100 -0.251 0.000 0.902 227 R CB 1.402 31.627 30.300 -0.125 0.000 1.258 227 R HN 0.944 nan 8.270 nan 0.000 0.465 228 H N 0.657 119.667 119.070 -0.099 0.000 2.457 228 H HA 0.672 5.254 4.556 0.043 0.000 0.335 228 H C -0.629 174.685 175.328 -0.024 0.000 1.115 228 H CA -0.447 55.538 56.048 -0.105 0.000 1.219 228 H CB 2.050 31.769 29.762 -0.072 0.000 1.471 228 H HN 0.632 nan 8.280 nan 0.000 0.491 229 A N 4.184 127.043 122.820 0.064 0.000 2.335 229 A HA 0.629 4.975 4.320 0.043 0.000 0.304 229 A C -1.559 176.001 177.584 -0.039 0.000 1.118 229 A CA -0.507 51.614 52.037 0.141 0.000 0.757 229 A CB 0.788 19.984 19.000 0.327 0.000 1.188 229 A HN 0.599 nan 8.150 nan 0.000 0.460 230 Y N -0.036 120.412 120.300 0.247 0.000 2.638 230 Y HA 0.573 5.149 4.550 0.043 0.000 0.339 230 Y C 1.183 177.211 175.900 0.214 0.000 1.084 230 Y CA -0.049 58.199 58.100 0.246 0.000 1.068 230 Y CB 2.634 41.276 38.460 0.303 0.000 1.294 230 Y HN 0.630 nan 8.280 nan 0.000 0.480 231 T N -3.572 111.186 114.554 0.340 0.000 3.170 231 T HA 0.166 4.542 4.350 0.043 0.000 0.288 231 T C -0.190 174.597 174.700 0.146 0.000 0.992 231 T CA -0.299 61.939 62.100 0.230 0.000 0.909 231 T CB -0.409 68.611 68.868 0.253 0.000 1.133 231 T HN 0.460 nan 8.240 nan 0.000 0.530 232 S N 1.198 116.957 115.700 0.100 0.000 2.513 232 S HA 0.545 5.041 4.470 0.043 0.000 0.276 232 S C -0.083 174.539 174.600 0.038 0.000 1.254 232 S CA -0.888 57.283 58.200 -0.049 0.000 1.053 232 S CB 1.457 64.462 63.200 -0.325 0.000 0.958 232 S HN 0.337 nan 8.310 nan 0.000 0.491 233 K N 1.356 121.786 120.400 0.050 0.000 2.118 233 K HA 0.534 4.880 4.320 0.043 0.000 0.240 233 K C 0.616 177.271 176.600 0.091 0.000 1.035 233 K CA -0.367 55.983 56.287 0.105 0.000 0.899 233 K CB 0.375 32.937 32.500 0.102 0.000 1.085 233 K HN 0.858 nan 8.250 nan 0.000 0.498 234 A N 2.218 125.117 122.820 0.133 0.000 2.531 234 A HA 0.124 4.470 4.320 0.043 0.000 0.236 234 A C -2.158 175.430 177.584 0.008 0.000 1.062 234 A CA -0.873 51.234 52.037 0.117 0.000 0.760 234 A CB -0.667 18.390 19.000 0.095 0.000 0.995 234 A HN 0.349 nan 8.150 nan 0.000 0.501 235 P HA 0.089 nan 4.420 nan 0.000 0.263 235 P C -0.119 177.055 177.300 -0.209 0.000 1.195 235 P CA 0.628 63.581 63.100 -0.245 0.000 0.762 235 P CB 0.224 31.700 31.700 -0.374 0.000 0.799 236 H N 1.557 120.627 119.070 0.001 0.000 2.592 236 H HA 0.346 4.928 4.556 0.043 0.000 0.265 236 H C 0.297 175.636 175.328 0.019 0.000 0.955 236 H CA 0.086 56.138 56.048 0.006 0.000 1.175 236 H CB 0.253 30.023 29.762 0.012 0.000 1.433 236 H HN 0.239 nan 8.280 nan 0.000 0.537 237 K N 0.366 120.733 120.400 -0.055 0.000 2.523 237 K HA 0.421 4.767 4.320 0.043 0.000 0.257 237 K C -1.642 174.977 176.600 0.031 0.000 0.932 237 K CA -0.854 55.494 56.287 0.102 0.000 0.812 237 K CB 1.898 34.569 32.500 0.286 0.000 1.326 237 K HN 0.104 nan 8.250 nan 0.000 0.433 238 K N 1.641 122.052 120.400 0.017 0.000 2.371 238 K HA 0.370 4.716 4.320 0.043 0.000 0.251 238 K C -0.578 176.082 176.600 0.099 0.000 0.934 238 K CA -0.861 55.426 56.287 -0.000 0.000 0.798 238 K CB 2.126 34.551 32.500 -0.124 0.000 1.204 238 K HN 0.800 nan 8.250 nan 0.000 0.427 239 T N -1.859 112.754 114.554 0.097 0.000 2.889 239 T HA 0.289 4.665 4.350 0.043 0.000 0.278 239 T C 1.140 175.845 174.700 0.008 0.000 0.995 239 T CA -0.756 61.372 62.100 0.047 0.000 0.966 239 T CB 0.173 68.998 68.868 -0.072 0.000 1.237 239 T HN 0.529 nan 8.240 nan 0.000 0.591 240 F N 0.410 120.368 119.950 0.014 0.000 2.408 240 F HA 0.162 4.716 4.527 0.044 0.000 0.300 240 F C 1.644 177.428 175.800 -0.026 0.000 1.090 240 F CA 1.017 59.022 58.000 0.007 0.000 1.427 240 F CB -0.648 38.350 39.000 -0.003 0.000 1.070 240 F HN 0.783 nan 8.300 nan 0.000 0.549 241 E N -1.510 118.250 120.200 -0.734 0.000 2.641 241 E HA 0.196 4.572 4.350 0.043 0.000 0.224 241 E C -0.633 175.702 176.600 -0.441 0.000 0.951 241 E CA -0.364 55.653 56.400 -0.638 0.000 1.102 241 E CB -0.214 28.871 29.700 -1.024 0.000 1.091 241 E HN 0.513 nan 8.360 nan 0.000 0.507 242 Y N -0.070 120.104 120.300 -0.210 0.000 2.524 242 Y HA 0.432 5.008 4.550 0.043 0.000 0.347 242 Y C -1.006 174.874 175.900 -0.034 0.000 1.005 242 Y CA -1.367 56.577 58.100 -0.259 0.000 1.025 242 Y CB 2.063 40.195 38.460 -0.546 0.000 1.275 242 Y HN -0.065 nan 8.280 nan 0.000 0.460 243 Y N 2.152 122.330 120.300 -0.202 0.000 2.328 243 Y HA 0.347 4.923 4.550 0.043 0.000 0.333 243 Y C -0.983 174.693 175.900 -0.373 0.000 0.958 243 Y CA -1.123 56.846 58.100 -0.218 0.000 1.167 243 Y CB 1.248 39.622 38.460 -0.145 0.000 1.151 243 Y HN 0.512 nan 8.280 nan 0.000 0.470 244 Y N 2.687 122.926 120.300 -0.101 0.000 2.323 244 Y HA 0.389 4.964 4.550 0.043 0.000 0.331 244 Y C -0.117 175.476 175.900 -0.512 0.000 1.092 244 Y CA -0.534 57.428 58.100 -0.230 0.000 1.150 244 Y CB 1.351 39.741 38.460 -0.117 0.000 1.200 244 Y HN 0.456 nan 8.280 nan 0.000 0.472 245 Q N 1.827 121.548 119.800 -0.132 0.000 2.315 245 Q HA 0.222 4.588 4.340 0.043 0.000 0.273 245 Q C -1.262 174.787 176.000 0.082 0.000 1.053 245 Q CA -1.018 54.706 55.803 -0.132 0.000 0.817 245 Q CB 2.885 31.511 28.738 -0.187 0.000 1.326 245 Q HN 0.642 nan 8.270 nan 0.000 0.423 246 E N 2.320 122.635 120.200 0.191 0.000 2.383 246 E HA 0.259 4.635 4.350 0.043 0.000 0.264 246 E C -1.123 175.513 176.600 0.060 0.000 1.050 246 E CA -0.089 56.393 56.400 0.136 0.000 0.896 246 E CB 0.674 30.460 29.700 0.144 0.000 0.982 246 E HN 0.417 nan 8.360 nan 0.000 0.424 247 L N 3.325 124.583 121.223 0.057 0.000 2.346 247 L HA 0.356 4.722 4.340 0.043 0.000 0.274 247 L C 0.038 176.983 176.870 0.125 0.000 1.007 247 L CA -1.110 53.769 54.840 0.066 0.000 0.818 247 L CB 1.705 43.782 42.059 0.029 0.000 1.284 247 L HN 0.531 nan 8.230 nan 0.000 0.424 248 E N 2.840 123.131 120.200 0.151 0.000 2.373 248 E HA 0.251 4.627 4.350 0.043 0.000 0.263 248 E C -2.243 174.500 176.600 0.238 0.000 1.073 248 E CA -1.684 54.812 56.400 0.159 0.000 0.894 248 E CB 0.358 30.142 29.700 0.141 0.000 1.008 248 E HN 0.267 nan 8.360 nan 0.000 0.420 249 P HA 0.032 nan 4.420 nan 0.000 0.271 249 P C -1.970 175.303 177.300 -0.045 0.000 1.233 249 P CA -1.054 62.083 63.100 0.062 0.000 0.789 249 P CB -0.167 31.536 31.700 0.006 0.000 0.951 250 P HA -0.173 nan 4.420 nan 0.000 0.218 250 P C 1.424 178.601 177.300 -0.205 0.000 1.148 250 P CA 1.403 64.217 63.100 -0.477 0.000 0.822 250 P CB -0.093 31.178 31.700 -0.716 0.000 0.784 251 E N 0.038 120.153 120.200 -0.141 0.000 2.171 251 E HA -0.236 4.140 4.350 0.043 0.000 0.197 251 E C 1.717 178.262 176.600 -0.092 0.000 0.997 251 E CA 1.365 57.705 56.400 -0.100 0.000 0.810 251 E CB -0.648 29.018 29.700 -0.057 0.000 0.738 251 E HN 0.284 nan 8.360 nan 0.000 0.467 252 D N 0.159 120.534 120.400 -0.043 0.000 2.084 252 D HA -0.173 4.493 4.640 0.043 0.000 0.194 252 D C 2.157 178.436 176.300 -0.035 0.000 0.990 252 D CA 1.482 55.477 54.000 -0.008 0.000 0.826 252 D CB -0.165 40.670 40.800 0.057 0.000 0.971 252 D HN 0.122 nan 8.370 nan 0.000 0.453 253 M N -0.341 119.232 119.600 -0.045 0.000 2.080 253 M HA -0.149 4.357 4.480 0.043 0.000 0.260 253 M C 1.983 178.034 176.300 -0.414 0.000 1.068 253 M CA 1.351 56.573 55.300 -0.130 0.000 1.109 253 M CB -0.117 32.420 32.600 -0.105 0.000 1.342 253 M HN 0.119 nan 8.290 nan 0.000 0.405 254 L N -0.068 120.881 121.223 -0.458 0.000 2.127 254 L HA -0.214 4.152 4.340 0.043 0.000 0.211 254 L C 2.363 178.988 176.870 -0.409 0.000 1.089 254 L CA 1.274 55.791 54.840 -0.540 0.000 0.757 254 L CB -0.667 41.211 42.059 -0.301 0.000 0.899 254 L HN 0.359 nan 8.230 nan 0.000 0.434 255 E N 0.097 120.148 120.200 -0.248 0.000 2.106 255 E HA -0.202 4.174 4.350 0.043 0.000 0.192 255 E C 2.198 178.739 176.600 -0.097 0.000 0.984 255 E CA 1.103 57.396 56.400 -0.178 0.000 0.806 255 E CB 0.041 29.683 29.700 -0.097 0.000 0.750 255 E HN 0.426 nan 8.360 nan 0.000 0.458 256 Q N -0.918 118.869 119.800 -0.022 0.000 2.084 256 Q HA -0.155 4.211 4.340 0.043 0.000 0.202 256 Q C 1.828 177.931 176.000 0.171 0.000 0.978 256 Q CA 1.299 57.155 55.803 0.089 0.000 0.844 256 Q CB -0.230 28.603 28.738 0.158 0.000 0.898 256 Q HN 0.294 nan 8.270 nan 0.000 0.426 257 F N 1.294 121.159 119.950 -0.141 0.000 2.075 257 F HA -0.165 4.388 4.527 0.042 0.000 0.297 257 F C 2.338 178.040 175.800 -0.163 0.000 1.113 257 F CA 1.201 59.123 58.000 -0.129 0.000 1.218 257 F CB -0.764 38.163 39.000 -0.122 0.000 0.984 257 F HN 0.005 nan 8.300 nan 0.000 0.472 258 K N -0.323 119.975 120.400 -0.170 0.000 2.097 258 K HA -0.161 4.185 4.320 0.043 0.000 0.206 258 K C 2.029 178.577 176.600 -0.087 0.000 1.049 258 K CA 1.836 57.954 56.287 -0.282 0.000 0.933 258 K CB -0.257 31.882 32.500 -0.603 0.000 0.717 258 K HN 0.175 nan 8.250 nan 0.000 0.442 259 T N 0.539 115.060 114.554 -0.056 0.000 2.622 259 T HA -0.131 4.245 4.350 0.043 0.000 0.266 259 T C 1.812 176.525 174.700 0.022 0.000 1.047 259 T CA 1.637 63.734 62.100 -0.006 0.000 1.159 259 T CB -0.168 68.707 68.868 0.011 0.000 0.863 259 T HN 0.008 nan 8.240 nan 0.000 0.422 260 V N 1.588 121.521 119.914 0.031 0.000 2.427 260 V HA -0.130 4.016 4.120 0.043 0.000 0.248 260 V C 2.609 178.724 176.094 0.034 0.000 1.051 260 V CA 1.611 63.933 62.300 0.035 0.000 1.048 260 V CB -0.583 31.252 31.823 0.019 0.000 0.666 260 V HN 0.255 nan 8.190 nan 0.000 0.456 261 R N 1.427 121.947 120.500 0.034 0.000 2.091 261 R HA -0.145 4.221 4.340 0.043 0.000 0.238 261 R C 2.098 178.428 176.300 0.049 0.000 1.136 261 R CA 2.131 58.260 56.100 0.047 0.000 0.959 261 R CB -1.007 29.343 30.300 0.082 0.000 0.856 261 R HN 0.439 nan 8.270 nan 0.000 0.437 262 A N 0.210 123.055 122.820 0.042 0.000 1.969 262 A HA -0.021 4.325 4.320 0.043 0.000 0.218 262 A C 2.286 179.898 177.584 0.047 0.000 1.169 262 A CA 1.229 53.291 52.037 0.042 0.000 0.635 262 A CB -0.476 18.543 19.000 0.032 0.000 0.810 262 A HN 0.362 nan 8.150 nan 0.000 0.445 263 L N -0.647 120.607 121.223 0.052 0.000 2.083 263 L HA -0.172 4.194 4.340 0.043 0.000 0.209 263 L C 2.412 179.323 176.870 0.069 0.000 1.083 263 L CA 1.155 56.034 54.840 0.065 0.000 0.752 263 L CB -0.482 41.624 42.059 0.077 0.000 0.899 263 L HN 0.398 nan 8.230 nan 0.000 0.433 264 I N -0.731 119.876 120.570 0.062 0.000 2.202 264 I HA -0.250 3.946 4.170 0.043 0.000 0.242 264 I C 2.604 178.750 176.117 0.049 0.000 1.091 264 I CA 1.019 62.354 61.300 0.058 0.000 1.368 264 I CB -0.349 37.677 38.000 0.044 0.000 1.058 264 I HN 0.197 nan 8.210 nan 0.000 0.410 265 R N 0.683 121.211 120.500 0.045 0.000 2.193 265 R HA -0.144 4.222 4.340 0.043 0.000 0.229 265 R C 1.638 177.958 176.300 0.034 0.000 1.110 265 R CA 1.021 57.145 56.100 0.041 0.000 0.988 265 R CB -0.397 29.930 30.300 0.045 0.000 0.871 265 R HN 0.520 nan 8.270 nan 0.000 0.458 266 Q N 0.274 120.097 119.800 0.038 0.000 2.247 266 Q HA 0.052 4.418 4.340 0.043 0.000 0.204 266 Q C 0.334 176.354 176.000 0.034 0.000 0.872 266 Q CA -0.151 55.673 55.803 0.035 0.000 0.951 266 Q CB 0.922 29.685 28.738 0.041 0.000 1.099 266 Q HN 0.188 nan 8.270 nan 0.000 0.501 267 S N -0.770 114.951 115.700 0.035 0.000 2.730 267 S HA 0.365 4.861 4.470 0.043 0.000 0.284 267 S C -1.981 172.591 174.600 -0.046 0.000 1.153 267 S CA -1.311 56.908 58.200 0.032 0.000 0.995 267 S CB 0.781 64.033 63.200 0.086 0.000 1.058 267 S HN -0.154 nan 8.310 nan 0.000 0.552 268 P HA 0.182 nan 4.420 nan 0.000 0.237 268 P C -0.516 176.431 177.300 -0.588 0.000 1.178 268 P CA 0.704 63.571 63.100 -0.388 0.000 0.766 268 P CB -0.246 31.102 31.700 -0.587 0.000 0.876 269 F N 0.001 119.847 119.950 -0.174 0.000 2.530 269 F HA 0.338 4.891 4.527 0.043 0.000 0.318 269 F C -1.510 174.102 175.800 -0.312 0.000 1.356 269 F CA -2.287 55.533 58.000 -0.299 0.000 1.135 269 F CB 0.781 39.576 39.000 -0.341 0.000 1.315 269 F HN -0.097 nan 8.300 nan 0.000 0.549 270 P HA -0.186 nan 4.420 nan 0.000 0.226 270 P C 1.221 178.537 177.300 0.027 0.000 1.153 270 P CA 1.492 64.593 63.100 0.002 0.000 0.777 270 P CB -0.245 31.474 31.700 0.032 0.000 0.794 271 H N -1.449 117.672 119.070 0.085 0.000 2.547 271 H HA 0.190 4.771 4.556 0.043 0.000 0.266 271 H C 0.537 175.908 175.328 0.072 0.000 0.988 271 H CA -0.373 55.718 56.048 0.071 0.000 1.147 271 H CB -0.676 29.126 29.762 0.067 0.000 1.365 271 H HN 0.112 nan 8.280 nan 0.000 0.589 272 L N 3.264 124.426 121.223 -0.102 0.000 2.455 272 L HA 0.158 4.524 4.340 0.043 0.000 0.272 272 L C -1.864 175.016 176.870 0.017 0.000 1.174 272 L CA -1.857 52.970 54.840 -0.021 0.000 0.869 272 L CB 0.481 42.493 42.059 -0.079 0.000 1.130 272 L HN 0.080 nan 8.230 nan 0.000 0.474 273 P HA 0.069 nan 4.420 nan 0.000 0.269 273 P C -0.952 176.240 177.300 -0.181 0.000 1.217 273 P CA -0.320 62.714 63.100 -0.110 0.000 0.783 273 P CB 0.605 32.185 31.700 -0.198 0.000 0.898 274 L N 2.975 124.056 121.223 -0.236 0.000 2.372 274 L HA 0.411 4.777 4.340 0.043 0.000 0.273 274 L C -1.322 175.455 176.870 -0.154 0.000 0.989 274 L CA -0.347 54.394 54.840 -0.164 0.000 0.841 274 L CB 0.596 42.610 42.059 -0.075 0.000 1.225 274 L HN 0.307 nan 8.230 nan 0.000 0.414 275 H N 6.615 125.680 119.070 -0.009 0.000 2.551 275 H HA 0.438 5.020 4.556 0.044 0.000 0.321 275 H C -0.335 174.916 175.328 -0.127 0.000 1.028 275 H CA -0.910 55.098 56.048 -0.068 0.000 1.215 275 H CB 1.631 31.374 29.762 -0.031 0.000 1.414 275 H HN 0.445 nan 8.280 nan 0.000 0.480 276 I N 4.245 124.781 120.570 -0.056 0.000 2.278 276 I HA -0.043 4.153 4.170 0.043 0.000 0.300 276 I C 1.509 177.596 176.117 -0.050 0.000 1.174 276 I CA 0.101 61.317 61.300 -0.140 0.000 1.347 276 I CB -0.628 37.169 38.000 -0.338 0.000 1.473 276 I HN 0.541 nan 8.210 nan 0.000 0.595 277 T N 1.713 116.174 114.554 -0.155 0.000 3.160 277 T HA 0.123 4.499 4.350 0.043 0.000 0.257 277 T C 0.541 175.183 174.700 -0.097 0.000 1.147 277 T CA 0.338 62.286 62.100 -0.254 0.000 1.064 277 T CB -0.012 68.578 68.868 -0.464 0.000 0.949 277 T HN 0.566 nan 8.240 nan 0.000 0.526 278 E N 0.236 120.471 120.200 0.057 0.000 2.304 278 E HA 0.534 4.910 4.350 0.043 0.000 0.277 278 E C -1.684 174.838 176.600 -0.130 0.000 0.898 278 E CA -1.192 55.141 56.400 -0.111 0.000 0.764 278 E CB 2.070 31.433 29.700 -0.561 0.000 1.216 278 E HN 0.553 nan 8.360 nan 0.000 0.419 279 Y N 1.000 121.121 120.300 -0.299 0.000 2.571 279 Y HA 0.727 5.303 4.550 0.042 0.000 0.341 279 Y C -1.217 174.492 175.900 -0.318 0.000 1.076 279 Y CA -0.602 57.248 58.100 -0.415 0.000 1.029 279 Y CB 1.955 40.448 38.460 0.054 0.000 1.308 279 Y HN 0.642 nan 8.280 nan 0.000 0.461 280 N N -0.752 117.780 118.700 -0.281 0.000 3.339 280 N HA 0.230 4.996 4.740 0.043 0.000 0.275 280 N C 0.098 175.763 175.510 0.258 0.000 1.514 280 N CA -0.125 52.934 53.050 0.015 0.000 0.879 280 N CB 1.381 39.919 38.487 0.085 0.000 1.557 280 N HN 0.893 nan 8.380 nan 0.000 0.524 281 T N -1.362 113.287 114.554 0.159 0.000 2.590 281 T HA -0.012 4.364 4.350 0.043 0.000 0.257 281 T C 1.102 175.861 174.700 0.099 0.000 1.080 281 T CA 0.950 63.006 62.100 -0.073 0.000 1.180 281 T CB -0.602 68.028 68.868 -0.397 0.000 0.865 281 T HN 0.313 nan 8.240 nan 0.000 0.403 282 S N 0.979 116.690 115.700 0.017 0.000 2.554 282 S HA 0.346 4.842 4.470 0.043 0.000 0.278 282 S C 0.414 175.128 174.600 0.191 0.000 1.242 282 S CA -0.960 57.167 58.200 -0.122 0.000 1.051 282 S CB 0.535 63.503 63.200 -0.387 0.000 0.986 282 S HN 0.554 nan 8.310 nan 0.000 0.502 283 Y N 2.514 122.774 120.300 -0.066 0.000 2.462 283 Y HA 0.440 5.016 4.550 0.043 0.000 0.293 283 Y C 0.656 176.681 175.900 0.208 0.000 1.195 283 Y CA -0.664 57.173 58.100 -0.438 0.000 1.276 283 Y CB -0.869 36.943 38.460 -1.080 0.000 1.082 283 Y HN 0.452 nan 8.280 nan 0.000 0.514 284 S N 2.666 118.499 115.700 0.222 0.000 2.454 284 S HA 0.419 4.915 4.470 0.043 0.000 0.306 284 S C -2.186 172.126 174.600 -0.479 0.000 1.100 284 S CA -1.795 56.409 58.200 0.005 0.000 1.087 284 S CB 1.692 64.813 63.200 -0.132 0.000 1.019 284 S HN 0.087 nan 8.310 nan 0.000 0.480 285 P HA 0.187 nan 4.420 nan 0.000 0.253 285 P C 0.401 177.364 177.300 -0.561 0.000 1.281 285 P CA 0.175 62.568 63.100 -1.179 0.000 0.792 285 P CB -0.701 30.633 31.700 -0.611 0.000 1.193 286 I N -4.541 115.803 120.570 -0.377 0.000 3.376 286 I HA 0.435 4.631 4.170 0.043 0.000 0.326 286 I C -0.351 175.657 176.117 -0.182 0.000 1.538 286 I CA -0.696 60.478 61.300 -0.209 0.000 0.989 286 I CB -0.117 37.799 38.000 -0.140 0.000 1.413 286 I HN -0.288 nan 8.210 nan 0.000 0.547 287 N N 2.990 121.540 118.700 -0.250 0.000 2.501 287 N HA 0.391 5.157 4.740 0.043 0.000 0.245 287 N C -1.883 173.401 175.510 -0.378 0.000 0.974 287 N CA -2.219 50.630 53.050 -0.334 0.000 0.941 287 N CB 1.903 40.167 38.487 -0.373 0.000 1.122 287 N HN -0.064 nan 8.380 nan 0.000 0.507 288 P HA -0.166 nan 4.420 nan 0.000 0.221 288 P C 1.493 178.525 177.300 -0.447 0.000 1.141 288 P CA 0.538 63.411 63.100 -0.378 0.000 0.794 288 P CB 0.468 31.971 31.700 -0.328 0.000 0.764 289 V N -0.064 119.601 119.914 -0.415 0.000 2.380 289 V HA -0.292 3.854 4.120 0.043 0.000 0.251 289 V C 2.096 177.947 176.094 -0.404 0.000 1.063 289 V CA 2.032 64.082 62.300 -0.417 0.000 1.055 289 V CB -1.090 30.513 31.823 -0.366 0.000 0.657 289 V HN 0.244 nan 8.190 nan 0.000 0.455 290 H N -0.131 118.766 119.070 -0.288 0.000 2.489 290 H HA -0.089 4.493 4.556 0.043 0.000 0.295 290 H C 1.707 176.876 175.328 -0.264 0.000 1.082 290 H CA 1.632 57.548 56.048 -0.220 0.000 1.295 290 H CB -0.163 29.461 29.762 -0.231 0.000 1.380 290 H HN 0.566 nan 8.280 nan 0.000 0.548 291 D N 0.517 120.719 120.400 -0.331 0.000 2.339 291 D HA -0.007 4.659 4.640 0.043 0.000 0.217 291 D C 1.132 177.036 176.300 -0.661 0.000 1.050 291 D CA 0.277 53.993 54.000 -0.475 0.000 0.856 291 D CB 0.404 40.824 40.800 -0.634 0.000 0.922 291 D HN 0.400 nan 8.370 nan 0.000 0.518 292 T N -3.181 111.003 114.554 -0.616 0.000 2.936 292 T HA 0.592 4.968 4.350 0.043 0.000 0.282 292 T C 1.433 176.017 174.700 -0.194 0.000 1.003 292 T CA -0.390 61.382 62.100 -0.548 0.000 1.005 292 T CB 2.195 70.680 68.868 -0.639 0.000 1.097 292 T HN -0.143 nan 8.240 nan 0.000 0.532 293 A N 0.636 123.414 122.820 -0.071 0.000 1.972 293 A HA 0.035 4.381 4.320 0.043 0.000 0.219 293 A C 2.172 179.781 177.584 0.041 0.000 1.169 293 A CA 1.542 53.598 52.037 0.033 0.000 0.635 293 A CB -1.117 17.937 19.000 0.090 0.000 0.810 293 A HN 0.930 nan 8.150 nan 0.000 0.446 294 L N 0.059 121.285 121.223 0.005 0.000 2.042 294 L HA -0.229 4.137 4.340 0.043 0.000 0.210 294 L C 2.247 179.159 176.870 0.070 0.000 1.076 294 L CA 2.167 57.035 54.840 0.047 0.000 0.749 294 L CB -0.469 41.597 42.059 0.013 0.000 0.893 294 L HN 0.521 nan 8.230 nan 0.000 0.432 295 N N -0.482 118.216 118.700 -0.004 0.000 2.104 295 N HA -0.228 4.538 4.740 0.043 0.000 0.190 295 N C 1.787 177.354 175.510 0.095 0.000 1.024 295 N CA 1.385 54.452 53.050 0.029 0.000 0.853 295 N CB -0.030 38.456 38.487 -0.002 0.000 1.008 295 N HN 0.549 nan 8.380 nan 0.000 0.424 296 A N 0.918 123.776 122.820 0.064 0.000 1.877 296 A HA -0.004 4.342 4.320 0.043 0.000 0.216 296 A C 2.325 179.941 177.584 0.054 0.000 1.186 296 A CA 1.789 53.858 52.037 0.052 0.000 0.620 296 A CB -0.776 18.260 19.000 0.060 0.000 0.822 296 A HN 0.420 nan 8.150 nan 0.000 0.443 297 A N -1.909 120.974 122.820 0.106 0.000 1.969 297 A HA -0.056 4.290 4.320 0.043 0.000 0.218 297 A C 2.118 179.728 177.584 0.045 0.000 1.169 297 A CA 1.476 53.585 52.037 0.120 0.000 0.635 297 A CB -0.705 18.417 19.000 0.203 0.000 0.810 297 A HN 0.710 nan 8.150 nan 0.000 0.445 298 Y N -0.334 119.957 120.300 -0.016 0.000 2.133 298 Y HA -0.149 4.426 4.550 0.042 0.000 0.287 298 Y C 1.985 177.835 175.900 -0.082 0.000 1.134 298 Y CA 1.684 59.773 58.100 -0.017 0.000 1.133 298 Y CB -0.121 38.360 38.460 0.035 0.000 0.987 298 Y HN 0.231 nan 8.280 nan 0.000 0.502 299 I N 0.742 121.471 120.570 0.265 0.000 2.361 299 I HA -0.256 3.940 4.170 0.043 0.000 0.251 299 I C 2.543 178.532 176.117 -0.214 0.000 1.133 299 I CA 1.396 62.789 61.300 0.155 0.000 1.413 299 I CB -0.984 37.117 38.000 0.168 0.000 1.073 299 I HN 0.355 nan 8.210 nan 0.000 0.424 300 A N 0.158 122.743 122.820 -0.392 0.000 1.940 300 A HA -0.273 4.072 4.320 0.043 0.000 0.219 300 A C 2.428 179.356 177.584 -1.095 0.000 1.176 300 A CA 2.004 53.612 52.037 -0.715 0.000 0.631 300 A CB -0.574 18.060 19.000 -0.610 0.000 0.814 300 A HN 0.354 nan 8.150 nan 0.000 0.446 301 R N 0.018 119.891 120.500 -1.045 0.000 2.081 301 R HA -0.101 4.265 4.340 0.043 0.000 0.235 301 R C 1.731 177.824 176.300 -0.346 0.000 1.131 301 R CA 1.871 57.589 56.100 -0.638 0.000 0.960 301 R CB -0.484 29.648 30.300 -0.279 0.000 0.856 301 R HN 0.439 nan 8.270 nan 0.000 0.436 302 I N 0.815 121.203 120.570 -0.303 0.000 2.226 302 I HA -0.227 3.969 4.170 0.043 0.000 0.245 302 I C 2.230 178.239 176.117 -0.180 0.000 1.100 302 I CA 1.215 62.362 61.300 -0.254 0.000 1.374 302 I CB -1.234 36.680 38.000 -0.143 0.000 1.057 302 I HN 0.231 nan 8.210 nan 0.000 0.413 303 L N 0.004 121.073 121.223 -0.257 0.000 2.043 303 L HA -0.250 4.116 4.340 0.043 0.000 0.212 303 L C 2.756 179.509 176.870 -0.194 0.000 1.075 303 L CA 1.507 56.113 54.840 -0.389 0.000 0.752 303 L CB -0.738 40.413 42.059 -1.514 0.000 0.891 303 L HN 0.228 nan 8.230 nan 0.000 0.432 304 S N -0.785 114.809 115.700 -0.177 0.000 2.370 304 S HA -0.217 4.279 4.470 0.043 0.000 0.226 304 S C 1.826 176.579 174.600 0.256 0.000 1.033 304 S CA 1.773 60.120 58.200 0.245 0.000 1.011 304 S CB 0.028 63.380 63.200 0.254 0.000 0.852 304 S HN 0.468 nan 8.310 nan 0.000 0.457 305 E N -1.557 118.680 120.200 0.062 0.000 2.453 305 E HA 0.182 4.558 4.350 0.043 0.000 0.211 305 E C 1.965 178.467 176.600 -0.163 0.000 0.897 305 E CA 0.332 56.720 56.400 -0.020 0.000 1.063 305 E CB 0.035 29.734 29.700 -0.002 0.000 1.080 305 E HN 0.510 nan 8.360 nan 0.000 0.512 306 G N 0.953 109.575 108.800 -0.298 0.000 2.440 306 G HA2 -0.259 3.727 3.960 0.043 0.000 0.218 306 G HA3 -0.259 3.727 3.960 0.043 0.000 0.218 306 G C 1.491 176.235 174.900 -0.259 0.000 1.154 306 G CA 0.875 45.656 45.100 -0.532 0.000 0.767 306 G HN 0.358 nan 8.290 nan 0.000 0.552 307 G N 0.675 109.461 108.800 -0.024 0.000 2.501 307 G HA2 -0.127 3.859 3.960 0.043 0.000 0.220 307 G HA3 -0.127 3.859 3.960 0.043 0.000 0.220 307 G C 1.299 176.161 174.900 -0.064 0.000 1.114 307 G CA 1.131 46.308 45.100 0.129 0.000 0.757 307 G HN 0.350 nan 8.290 nan 0.000 0.559 308 D N -0.467 119.768 120.400 -0.275 0.000 2.218 308 D HA -0.068 4.598 4.640 0.043 0.000 0.204 308 D C 1.467 177.506 176.300 -0.435 0.000 0.976 308 D CA 0.921 54.629 54.000 -0.487 0.000 0.853 308 D CB -0.128 40.069 40.800 -1.006 0.000 0.939 308 D HN 0.637 nan 8.370 nan 0.000 0.481 309 Y N -0.810 119.519 120.300 0.047 0.000 2.467 309 Y HA 0.182 4.758 4.550 0.044 0.000 0.259 309 Y C 0.817 176.730 175.900 0.022 0.000 1.084 309 Y CA -0.535 57.599 58.100 0.056 0.000 1.275 309 Y CB 1.065 39.597 38.460 0.120 0.000 1.208 309 Y HN -0.205 nan 8.280 nan 0.000 0.511 310 V N -3.404 116.585 119.914 0.125 0.000 3.078 310 V HA 0.437 4.583 4.120 0.043 0.000 0.311 310 V C -0.820 175.309 176.094 0.059 0.000 1.138 310 V CA -0.861 61.460 62.300 0.034 0.000 1.007 310 V CB 2.085 33.829 31.823 -0.132 0.000 1.045 310 V HN -0.007 nan 8.190 nan 0.000 0.432 311 D N 1.550 121.966 120.400 0.026 0.000 2.249 311 D HA 0.187 4.852 4.640 0.043 0.000 0.205 311 D C 0.777 177.033 176.300 -0.074 0.000 0.962 311 D CA 1.633 55.620 54.000 -0.023 0.000 0.860 311 D CB 0.250 41.013 40.800 -0.062 0.000 0.955 311 D HN 1.004 nan 8.370 nan 0.000 0.505 312 S N -0.286 115.479 115.700 0.108 0.000 2.565 312 S HA 0.631 5.127 4.470 0.043 0.000 0.269 312 S C -1.533 173.247 174.600 0.299 0.000 1.153 312 S CA -1.206 57.059 58.200 0.109 0.000 0.835 312 S CB 1.084 64.238 63.200 -0.078 0.000 1.122 312 S HN 0.094 nan 8.310 nan 0.000 0.462 313 F N -0.669 119.338 119.950 0.095 0.000 2.579 313 F HA 0.798 5.352 4.527 0.044 0.000 0.325 313 F C -0.312 175.740 175.800 0.421 0.000 1.162 313 F CA -1.215 56.859 58.000 0.124 0.000 0.946 313 F CB 1.408 40.388 39.000 -0.034 0.000 1.211 313 F HN 0.604 nan 8.300 nan 0.000 0.447 314 S N 3.882 119.817 115.700 0.392 0.000 2.423 314 S HA 0.325 4.821 4.470 0.043 0.000 0.317 314 S C -0.987 173.726 174.600 0.189 0.000 1.065 314 S CA -0.372 57.946 58.200 0.195 0.000 1.111 314 S CB -0.058 63.119 63.200 -0.038 0.000 0.968 314 S HN 0.612 nan 8.310 nan 0.000 0.474 315 Y N 5.843 126.113 120.300 -0.049 0.000 2.650 315 Y HA 0.115 4.693 4.550 0.048 0.000 0.331 315 Y C -0.000 175.754 175.900 -0.243 0.000 1.165 315 Y CA 0.037 57.901 58.100 -0.393 0.000 1.473 315 Y CB 0.300 38.619 38.460 -0.236 0.000 1.224 315 Y HN 0.725 nan 8.280 nan 0.000 0.533 316 W N 9.651 130.345 121.300 -1.010 0.000 2.367 316 W HA 0.314 5.000 4.660 0.044 0.000 0.329 316 W C -0.909 174.980 176.519 -1.050 0.000 1.066 316 W CA -0.234 56.598 57.345 -0.855 0.000 1.435 316 W CB 0.837 29.812 29.460 -0.807 0.000 1.296 316 W HN 0.731 nan 8.180 nan 0.000 0.401 317 T N 1.399 115.525 114.554 -0.714 0.000 2.804 317 T HA 0.344 4.720 4.350 0.043 0.000 0.290 317 T C 0.603 175.214 174.700 -0.149 0.000 1.099 317 T CA -0.712 61.077 62.100 -0.518 0.000 1.011 317 T CB 1.197 69.645 68.868 -0.700 0.000 1.291 317 T HN 0.347 nan 8.240 nan 0.000 0.523 318 F N -0.067 119.680 119.950 -0.339 0.000 2.407 318 F HA 0.434 4.985 4.527 0.041 0.000 0.299 318 F C 0.661 176.363 175.800 -0.162 0.000 1.097 318 F CA 0.292 58.136 58.000 -0.260 0.000 1.422 318 F CB -0.032 38.757 39.000 -0.351 0.000 1.067 318 F HN 0.672 nan 8.300 nan 0.000 0.539 319 S N -0.552 114.540 115.700 -1.013 0.000 2.550 319 S HA 0.265 4.761 4.470 0.043 0.000 0.270 319 S C -0.340 173.926 174.600 -0.558 0.000 1.145 319 S CA -0.738 56.877 58.200 -0.974 0.000 0.852 319 S CB 1.342 63.427 63.200 -1.857 0.000 1.119 319 S HN 0.114 nan 8.310 nan 0.000 0.465 320 D N 1.368 121.561 120.400 -0.344 0.000 2.349 320 D HA 0.102 4.768 4.640 0.043 0.000 0.224 320 D C 0.393 176.619 176.300 -0.122 0.000 1.029 320 D CA 0.481 54.375 54.000 -0.177 0.000 0.879 320 D CB 0.002 40.798 40.800 -0.008 0.000 0.906 320 D HN 0.350 nan 8.370 nan 0.000 0.528 321 V N 2.096 121.845 119.914 -0.276 0.000 2.416 321 V HA 0.028 4.174 4.120 0.043 0.000 0.267 321 V C -0.205 175.931 176.094 0.070 0.000 1.007 321 V CA 0.544 62.750 62.300 -0.156 0.000 1.102 321 V CB -0.988 30.719 31.823 -0.193 0.000 1.035 321 V HN -0.044 nan 8.190 nan 0.000 0.473 322 F N 3.034 122.909 119.950 -0.125 0.000 2.703 322 F HA 0.415 4.968 4.527 0.044 0.000 0.308 322 F C 0.370 176.153 175.800 -0.028 0.000 1.126 322 F CA -0.657 57.300 58.000 -0.073 0.000 0.959 322 F CB 2.217 41.178 39.000 -0.066 0.000 1.297 322 F HN 0.407 nan 8.300 nan 0.000 0.441 323 E N 1.721 121.840 120.200 -0.134 0.000 2.862 323 E HA 0.062 4.438 4.350 0.043 0.000 0.204 323 E C 0.591 177.348 176.600 0.261 0.000 0.966 323 E CA 0.058 56.510 56.400 0.086 0.000 1.257 323 E CB 0.712 30.519 29.700 0.179 0.000 1.053 323 E HN 0.707 nan 8.360 nan 0.000 0.487 324 E N 0.816 121.046 120.200 0.051 0.000 2.085 324 E HA -0.097 4.279 4.350 0.043 0.000 0.194 324 E C 0.913 177.631 176.600 0.197 0.000 0.994 324 E CA 0.951 57.335 56.400 -0.027 0.000 0.801 324 E CB 0.159 29.735 29.700 -0.206 0.000 0.743 324 E HN 0.164 nan 8.360 nan 0.000 0.453 325 M N 1.689 121.388 119.600 0.164 0.000 3.123 325 M HA 0.150 4.656 4.480 0.043 0.000 0.283 325 M C -0.529 175.735 176.300 -0.060 0.000 1.191 325 M CA 0.004 55.348 55.300 0.074 0.000 1.012 325 M CB -0.191 32.411 32.600 0.005 0.000 1.247 325 M HN -0.026 nan 8.290 nan 0.000 0.542 326 D N 0.125 120.379 120.400 -0.242 0.000 6.122 326 D HA -0.157 4.509 4.640 0.043 0.000 0.318 326 D C -0.928 175.148 176.300 -0.373 0.000 2.527 326 D CA 0.443 53.972 54.000 -0.784 0.000 1.441 326 D CB 0.483 40.931 40.800 -0.586 0.000 1.140 326 D HN 0.141 nan 8.370 nan 0.000 1.272 327 V N 2.148 121.842 119.914 -0.367 0.000 2.572 327 V HA 0.261 4.407 4.120 0.043 0.000 0.291 327 V C -1.518 174.488 176.094 -0.146 0.000 1.039 327 V CA -0.761 61.430 62.300 -0.181 0.000 1.055 327 V CB 0.800 32.544 31.823 -0.132 0.000 0.969 327 V HN 0.414 nan 8.190 nan 0.000 0.482 328 P HA -0.024 nan 4.420 nan 0.000 0.261 328 P C 0.460 177.679 177.300 -0.135 0.000 1.165 328 P CA 0.482 63.370 63.100 -0.353 0.000 0.759 328 P CB 0.294 31.459 31.700 -0.890 0.000 0.772 329 K N 1.517 121.891 120.400 -0.044 0.000 2.400 329 K HA 0.312 4.658 4.320 0.043 0.000 0.194 329 K C 0.628 177.245 176.600 0.029 0.000 1.033 329 K CA 0.308 56.649 56.287 0.089 0.000 1.021 329 K CB 0.378 32.923 32.500 0.075 0.000 0.808 329 K HN 0.546 nan 8.250 nan 0.000 0.505 330 A N -0.048 122.742 122.820 -0.051 0.000 2.564 330 A HA 0.227 4.573 4.320 0.043 0.000 0.291 330 A C -0.089 177.425 177.584 -0.118 0.000 1.102 330 A CA -0.706 51.266 52.037 -0.108 0.000 0.660 330 A CB 0.321 19.365 19.000 0.073 0.000 1.283 330 A HN -0.014 nan 8.150 nan 0.000 0.430 331 L N 0.271 121.396 121.223 -0.163 0.000 1.976 331 L HA 0.219 4.585 4.340 0.043 0.000 0.209 331 L C 0.370 176.917 176.870 -0.539 0.000 1.071 331 L CA 2.051 56.656 54.840 -0.391 0.000 0.746 331 L CB -0.640 41.114 42.059 -0.508 0.000 0.890 331 L HN 0.549 nan 8.230 nan 0.000 0.432 332 F N 1.160 120.732 119.950 -0.629 0.000 2.334 332 F HA 0.277 4.829 4.527 0.041 0.000 0.367 332 F C 0.787 176.464 175.800 -0.205 0.000 1.115 332 F CA -0.370 57.320 58.000 -0.516 0.000 1.116 332 F CB 0.597 39.092 39.000 -0.841 0.000 1.230 332 F HN 0.276 nan 8.300 nan 0.000 0.484 333 H N 1.292 120.359 119.070 -0.005 0.000 3.052 333 H HA 0.306 4.888 4.556 0.043 0.000 0.257 333 H C 1.130 176.494 175.328 0.061 0.000 1.193 333 H CA -0.138 55.961 56.048 0.085 0.000 1.072 333 H CB 0.371 30.123 29.762 -0.017 0.000 1.685 333 H HN 0.761 nan 8.280 nan 0.000 0.630 334 G N 1.049 109.643 108.800 -0.343 0.000 2.176 334 G HA2 -0.245 3.741 3.960 0.043 0.000 0.252 334 G HA3 -0.245 3.741 3.960 0.043 0.000 0.252 334 G C 0.693 175.302 174.900 -0.486 0.000 1.024 334 G CA 0.228 45.126 45.100 -0.337 0.000 0.755 334 G HN 0.873 nan 8.290 nan 0.000 0.507 335 G N -1.285 106.970 108.800 -0.908 0.000 2.594 335 G HA2 0.448 4.434 3.960 0.043 0.000 0.243 335 G HA3 0.448 4.434 3.960 0.043 0.000 0.243 335 G C 0.867 175.278 174.900 -0.816 0.000 1.229 335 G CA -0.178 44.418 45.100 -0.841 0.000 0.843 335 G HN 0.238 nan 8.290 nan 0.000 0.578 336 F N 1.193 120.591 119.950 -0.920 0.000 2.269 336 F HA 0.017 4.569 4.527 0.042 0.000 0.301 336 F C 2.421 177.836 175.800 -0.642 0.000 1.082 336 F CA 0.321 57.673 58.000 -1.080 0.000 1.360 336 F CB -0.126 38.222 39.000 -1.086 0.000 1.041 336 F HN 0.504 nan 8.300 nan 0.000 0.512 337 G N 0.375 108.974 108.800 -0.335 0.000 2.484 337 G HA2 0.118 4.104 3.960 0.043 0.000 0.235 337 G HA3 0.118 4.104 3.960 0.043 0.000 0.235 337 G C 0.826 175.698 174.900 -0.047 0.000 1.282 337 G CA -0.495 44.472 45.100 -0.221 0.000 0.857 337 G HN 0.230 nan 8.290 nan 0.000 0.571 338 L N 1.263 122.492 121.223 0.010 0.000 2.093 338 L HA -0.005 4.361 4.340 0.043 0.000 0.208 338 L C 0.778 177.644 176.870 -0.006 0.000 1.085 338 L CA 0.647 55.508 54.840 0.036 0.000 0.755 338 L CB -0.386 41.700 42.059 0.044 0.000 0.904 338 L HN 0.207 nan 8.230 nan 0.000 0.435 339 V N -0.266 119.591 119.914 -0.095 0.000 2.495 339 V HA 0.600 4.746 4.120 0.043 0.000 0.298 339 V C 0.236 176.270 176.094 -0.101 0.000 1.031 339 V CA -0.915 61.269 62.300 -0.194 0.000 0.871 339 V CB 1.485 33.112 31.823 -0.327 0.000 0.988 339 V HN 0.132 nan 8.190 nan 0.000 0.432 340 A N 4.436 127.203 122.820 -0.087 0.000 2.286 340 A HA 0.741 5.087 4.320 0.043 0.000 0.286 340 A C 0.029 177.637 177.584 0.040 0.000 1.097 340 A CA -0.621 51.385 52.037 -0.052 0.000 0.821 340 A CB 0.289 19.187 19.000 -0.171 0.000 1.076 340 A HN 0.852 nan 8.150 nan 0.000 0.490 341 L N 1.817 123.020 121.223 -0.034 0.000 2.581 341 L HA -0.089 4.277 4.340 0.043 0.000 0.299 341 L C 0.685 177.494 176.870 -0.101 0.000 1.261 341 L CA 0.726 55.482 54.840 -0.139 0.000 0.866 341 L CB -0.217 41.648 42.059 -0.323 0.000 1.113 341 L HN 0.966 nan 8.230 nan 0.000 0.514 342 H N 0.793 119.899 119.070 0.061 0.000 2.992 342 H HA -0.163 4.418 4.556 0.042 0.000 0.266 342 H C 0.959 176.240 175.328 -0.078 0.000 1.200 342 H CA 0.598 56.648 56.048 0.003 0.000 1.135 342 H CB -1.690 28.050 29.762 -0.036 0.000 1.282 342 H HN 0.798 nan 8.280 nan 0.000 0.351 343 S N -1.313 114.296 115.700 -0.152 0.000 3.581 343 S HA -0.221 4.275 4.470 0.043 0.000 0.354 343 S C 0.704 175.109 174.600 -0.324 0.000 1.059 343 S CA 0.888 58.786 58.200 -0.504 0.000 1.060 343 S CB -1.364 61.638 63.200 -0.330 0.000 0.908 343 S HN 0.486 nan 8.310 nan 0.000 0.475 344 I N 2.947 123.391 120.570 -0.211 0.000 2.352 344 I HA 0.219 4.415 4.170 0.043 0.000 0.290 344 I C -1.745 174.235 176.117 -0.228 0.000 1.036 344 I CA -2.209 59.008 61.300 -0.138 0.000 1.336 344 I CB 0.748 38.741 38.000 -0.011 0.000 1.407 344 I HN -0.054 nan 8.210 nan 0.000 0.497 345 P HA 0.107 nan 4.420 nan 0.000 0.271 345 P C -0.854 176.307 177.300 -0.230 0.000 1.226 345 P CA -0.194 62.563 63.100 -0.572 0.000 0.765 345 P CB 0.550 31.732 31.700 -0.864 0.000 0.835 346 K N 4.770 125.075 120.400 -0.158 0.000 2.126 346 K HA 0.177 4.523 4.320 0.043 0.000 0.257 346 K C -1.591 174.949 176.600 -0.100 0.000 1.007 346 K CA -1.674 54.588 56.287 -0.043 0.000 0.928 346 K CB -0.167 32.331 32.500 -0.004 0.000 1.013 346 K HN 0.184 nan 8.250 nan 0.000 0.473 347 P HA -0.194 nan 4.420 nan 0.000 0.217 347 P C 0.837 178.148 177.300 0.018 0.000 1.148 347 P CA 1.507 64.662 63.100 0.091 0.000 0.834 347 P CB 0.133 31.886 31.700 0.088 0.000 0.783 348 T N -1.468 113.086 114.554 -0.000 0.000 2.867 348 T HA -0.130 4.246 4.350 0.043 0.000 0.268 348 T C 1.389 176.116 174.700 0.046 0.000 1.057 348 T CA 0.714 62.819 62.100 0.008 0.000 1.136 348 T CB -1.003 67.864 68.868 -0.003 0.000 0.874 348 T HN 0.073 nan 8.240 nan 0.000 0.466 349 F N 1.984 121.819 119.950 -0.192 0.000 2.120 349 F HA -0.278 4.267 4.527 0.030 0.000 0.300 349 F C 2.414 178.101 175.800 -0.189 0.000 1.095 349 F CA 1.632 59.505 58.000 -0.212 0.000 1.249 349 F CB -0.179 38.608 39.000 -0.356 0.000 0.995 349 F HN 0.272 nan 8.300 nan 0.000 0.480 350 H N -0.224 118.862 119.070 0.028 0.000 2.395 350 H HA 0.080 4.669 4.556 0.054 0.000 0.299 350 H C 2.428 177.276 175.328 -0.801 0.000 1.070 350 H CA 0.992 56.778 56.048 -0.437 0.000 1.356 350 H CB -1.072 28.396 29.762 -0.491 0.000 1.401 350 H HN 0.406 nan 8.280 nan 0.000 0.524 351 A N 1.049 123.695 122.820 -0.290 0.000 1.892 351 A HA -0.202 4.144 4.320 0.043 0.000 0.218 351 A C 2.259 179.784 177.584 -0.098 0.000 1.188 351 A CA 1.607 53.547 52.037 -0.162 0.000 0.631 351 A CB -1.162 17.759 19.000 -0.133 0.000 0.822 351 A HN 0.231 nan 8.150 nan 0.000 0.447 352 F N 0.191 120.037 119.950 -0.173 0.000 2.102 352 F HA -0.148 4.402 4.527 0.038 0.000 0.298 352 F C 2.859 178.650 175.800 -0.015 0.000 1.105 352 F CA 1.998 59.955 58.000 -0.071 0.000 1.239 352 F CB -0.877 38.049 39.000 -0.123 0.000 0.991 352 F HN 0.142 nan 8.300 nan 0.000 0.474 353 T N 0.086 114.635 114.554 -0.008 0.000 2.737 353 T HA -0.218 4.158 4.350 0.043 0.000 0.269 353 T C 1.910 176.786 174.700 0.294 0.000 1.040 353 T CA 1.505 63.636 62.100 0.051 0.000 1.142 353 T CB -0.607 68.257 68.868 -0.007 0.000 0.861 353 T HN 0.210 nan 8.240 nan 0.000 0.456 354 F N -0.590 119.415 119.950 0.091 0.000 2.206 354 F HA 0.041 4.591 4.527 0.038 0.000 0.298 354 F C 1.974 177.714 175.800 -0.100 0.000 1.090 354 F CA 0.321 58.327 58.000 0.010 0.000 1.323 354 F CB -0.287 38.720 39.000 0.012 0.000 1.028 354 F HN 0.124 nan 8.300 nan 0.000 0.492 355 F N 0.564 120.448 119.950 -0.109 0.000 2.325 355 F HA -0.133 4.420 4.527 0.044 0.000 0.299 355 F C 2.097 177.770 175.800 -0.213 0.000 1.090 355 F CA 1.069 58.793 58.000 -0.460 0.000 1.392 355 F CB -0.831 37.462 39.000 -1.177 0.000 1.053 355 F HN -0.016 nan 8.300 nan 0.000 0.521 356 N N -0.009 118.876 118.700 0.309 0.000 2.453 356 N HA -0.118 4.648 4.740 0.043 0.000 0.183 356 N C 1.687 177.355 175.510 0.262 0.000 1.041 356 N CA 0.638 53.980 53.050 0.488 0.000 0.900 356 N CB 0.020 38.737 38.487 0.384 0.000 0.961 356 N HN 0.243 nan 8.380 nan 0.000 0.443 357 A N 0.388 123.300 122.820 0.155 0.000 2.218 357 A HA 0.204 4.550 4.320 0.043 0.000 0.209 357 A C 0.810 178.413 177.584 0.031 0.000 1.168 357 A CA -0.210 51.876 52.037 0.082 0.000 0.804 357 A CB 0.106 19.132 19.000 0.044 0.000 0.834 357 A HN 0.152 nan 8.150 nan 0.000 0.482 358 L N 0.060 121.292 121.223 0.014 0.000 2.452 358 L HA 0.384 4.750 4.340 0.043 0.000 0.267 358 L C 1.211 178.127 176.870 0.076 0.000 1.188 358 L CA -0.371 54.441 54.840 -0.048 0.000 0.821 358 L CB 0.728 42.659 42.059 -0.213 0.000 1.102 358 L HN 0.324 nan 8.230 nan 0.000 0.470 359 G N 0.244 109.069 108.800 0.042 0.000 2.547 359 G HA2 0.116 4.102 3.960 0.043 0.000 0.291 359 G HA3 0.116 4.102 3.960 0.043 0.000 0.291 359 G C 0.119 175.120 174.900 0.168 0.000 1.211 359 G CA -0.370 44.786 45.100 0.093 0.000 0.950 359 G HN 0.686 nan 8.290 nan 0.000 0.504 360 D N -0.976 119.522 120.400 0.164 0.000 2.178 360 D HA -0.046 4.620 4.640 0.043 0.000 0.202 360 D C 1.016 177.418 176.300 0.170 0.000 0.974 360 D CA 0.875 54.989 54.000 0.190 0.000 0.841 360 D CB 0.287 41.163 40.800 0.127 0.000 0.953 360 D HN 0.554 nan 8.370 nan 0.000 0.478 361 E N 0.732 120.999 120.200 0.111 0.000 2.089 361 E HA 0.151 4.527 4.350 0.043 0.000 0.284 361 E C -0.886 175.756 176.600 0.070 0.000 1.023 361 E CA -0.645 55.804 56.400 0.082 0.000 0.819 361 E CB 0.475 30.207 29.700 0.054 0.000 1.076 361 E HN -0.087 nan 8.360 nan 0.000 0.396 362 L N 6.452 127.725 121.223 0.084 0.000 2.325 362 L HA 0.157 4.523 4.340 0.043 0.000 0.284 362 L C 0.053 176.947 176.870 0.040 0.000 1.089 362 L CA 0.427 55.302 54.840 0.059 0.000 0.836 362 L CB 0.556 42.669 42.059 0.090 0.000 1.184 362 L HN 0.801 nan 8.230 nan 0.000 0.444 363 L N 5.352 126.595 121.223 0.033 0.000 2.221 363 L HA 0.187 4.553 4.340 0.043 0.000 0.202 363 L C -0.314 176.627 176.870 0.119 0.000 1.074 363 L CA 0.216 55.089 54.840 0.055 0.000 0.795 363 L CB -0.074 42.006 42.059 0.035 0.000 0.960 363 L HN 0.596 nan 8.230 nan 0.000 0.458 364 Y N -0.324 119.946 120.300 -0.050 0.000 2.552 364 Y HA 0.581 5.156 4.550 0.042 0.000 0.337 364 Y C -0.998 174.866 175.900 -0.060 0.000 1.094 364 Y CA -1.202 56.866 58.100 -0.053 0.000 1.028 364 Y CB 1.478 39.897 38.460 -0.070 0.000 1.321 364 Y HN -0.154 nan 8.280 nan 0.000 0.456 365 R N 3.627 123.624 120.500 -0.839 0.000 2.604 365 R HA 0.454 4.820 4.340 0.043 0.000 0.270 365 R C -2.075 173.778 176.300 -0.745 0.000 1.052 365 R CA -0.402 55.360 56.100 -0.562 0.000 0.902 365 R CB 1.677 31.844 30.300 -0.221 0.000 1.233 365 R HN 0.925 nan 8.270 nan 0.000 0.455 366 D N 1.123 121.300 120.400 -0.373 0.000 3.057 366 D HA 0.184 4.850 4.640 0.043 0.000 0.328 366 D C 0.669 176.924 176.300 -0.075 0.000 1.317 366 D CA -0.309 53.571 54.000 -0.200 0.000 0.973 366 D CB -0.065 40.659 40.800 -0.126 0.000 1.424 366 D HN 0.444 nan 8.370 nan 0.000 0.569 367 G N -1.234 107.540 108.800 -0.043 0.000 2.625 367 G HA2 -0.013 3.973 3.960 0.043 0.000 0.214 367 G HA3 -0.013 3.973 3.960 0.043 0.000 0.214 367 G C 0.532 175.405 174.900 -0.045 0.000 1.132 367 G CA 0.496 45.620 45.100 0.039 0.000 0.782 367 G HN 0.477 nan 8.290 nan 0.000 0.538 368 E N -1.216 118.704 120.200 -0.467 0.000 2.676 368 E HA 0.296 4.672 4.350 0.043 0.000 0.225 368 E C 0.403 175.969 176.600 -1.724 0.000 0.944 368 E CA -0.178 55.481 56.400 -1.235 0.000 1.156 368 E CB 0.605 29.927 29.700 -0.631 0.000 1.117 368 E HN 0.577 nan 8.360 nan 0.000 0.523 369 M N -0.855 118.078 119.600 -1.111 0.000 2.732 369 M HA 0.546 5.052 4.480 0.043 0.000 0.272 369 M C -1.975 174.226 176.300 -0.166 0.000 1.203 369 M CA -1.021 53.880 55.300 -0.665 0.000 0.841 369 M CB 2.303 34.713 32.600 -0.318 0.000 1.685 369 M HN -0.037 nan 8.290 nan 0.000 0.492 370 I N 2.084 122.619 120.570 -0.058 0.000 2.571 370 I HA 0.708 4.904 4.170 0.043 0.000 0.289 370 I C -1.960 174.068 176.117 -0.147 0.000 1.115 370 I CA -0.800 60.447 61.300 -0.088 0.000 1.045 370 I CB 2.140 40.051 38.000 -0.150 0.000 1.238 370 I HN 0.657 nan 8.210 nan 0.000 0.424 371 V N 5.777 125.642 119.914 -0.081 0.000 2.487 371 V HA 0.671 4.817 4.120 0.043 0.000 0.298 371 V C -0.081 175.966 176.094 -0.079 0.000 1.028 371 V CA -0.346 61.908 62.300 -0.077 0.000 0.860 371 V CB 1.894 33.711 31.823 -0.011 0.000 0.991 371 V HN 0.825 nan 8.190 nan 0.000 0.427 372 T N 1.960 116.453 114.554 -0.102 0.000 2.906 372 T HA 0.739 5.115 4.350 0.043 0.000 0.295 372 T C -0.722 173.954 174.700 -0.040 0.000 1.075 372 T CA -0.926 61.134 62.100 -0.066 0.000 1.005 372 T CB 2.415 71.226 68.868 -0.095 0.000 1.136 372 T HN 0.618 nan 8.240 nan 0.000 0.498 373 R N 0.415 120.910 120.500 -0.007 0.000 2.604 373 R HA 0.704 5.070 4.340 0.043 0.000 0.287 373 R C -0.392 175.919 176.300 0.017 0.000 0.970 373 R CA -0.836 55.264 56.100 -0.000 0.000 0.946 373 R CB 1.243 31.546 30.300 0.005 0.000 1.127 373 R HN 0.696 nan 8.270 nan 0.000 0.473 374 R N 1.434 121.943 120.500 0.015 0.000 2.810 374 R HA 0.281 4.647 4.340 0.043 0.000 0.245 374 R C 0.773 177.089 176.300 0.028 0.000 1.168 374 R CA -0.867 55.250 56.100 0.028 0.000 1.096 374 R CB 0.475 30.789 30.300 0.024 0.000 1.259 374 R HN 0.369 nan 8.270 nan 0.000 0.518 375 K N 1.095 121.515 120.400 0.033 0.000 2.074 375 K HA -0.157 4.189 4.320 0.043 0.000 0.209 375 K C 0.965 177.578 176.600 0.021 0.000 1.048 375 K CA 1.995 58.299 56.287 0.029 0.000 0.926 375 K CB -0.314 32.205 32.500 0.030 0.000 0.713 375 K HN 0.671 nan 8.250 nan 0.000 0.444 376 D N -1.747 118.664 120.400 0.019 0.000 2.336 376 D HA 0.079 4.745 4.640 0.043 0.000 0.229 376 D C 1.041 177.348 176.300 0.011 0.000 1.061 376 D CA 0.772 54.781 54.000 0.014 0.000 0.875 376 D CB -0.066 40.742 40.800 0.014 0.000 0.904 376 D HN 0.266 nan 8.370 nan 0.000 0.525 377 G N 0.064 108.870 108.800 0.011 0.000 2.241 377 G HA2 -0.304 3.682 3.960 0.043 0.000 0.244 377 G HA3 -0.304 3.682 3.960 0.043 0.000 0.244 377 G C 0.470 175.371 174.900 0.002 0.000 0.998 377 G CA 0.390 45.494 45.100 0.006 0.000 0.621 377 G HN 0.894 nan 8.290 nan 0.000 0.519 378 S N 0.977 116.679 115.700 0.004 0.000 2.592 378 S HA 0.686 5.182 4.470 0.043 0.000 0.271 378 S C 0.372 174.964 174.600 -0.013 0.000 1.326 378 S CA -0.594 57.606 58.200 -0.000 0.000 1.024 378 S CB 1.298 64.504 63.200 0.010 0.000 0.921 378 S HN 0.518 nan 8.310 nan 0.000 0.527 379 I N 1.743 122.295 120.570 -0.029 0.000 2.392 379 I HA 0.590 4.786 4.170 0.043 0.000 0.295 379 I C 0.309 176.385 176.117 -0.068 0.000 0.985 379 I CA -0.615 60.656 61.300 -0.049 0.000 1.221 379 I CB 0.964 38.927 38.000 -0.062 0.000 1.366 379 I HN 0.939 nan 8.210 nan 0.000 0.467 380 A N 5.118 127.887 122.820 -0.086 0.000 2.359 380 A HA 0.883 5.229 4.320 0.043 0.000 0.303 380 A C -0.745 176.740 177.584 -0.165 0.000 1.066 380 A CA -0.500 51.464 52.037 -0.122 0.000 0.730 380 A CB 1.572 20.508 19.000 -0.107 0.000 1.211 380 A HN 0.830 nan 8.150 nan 0.000 0.439 381 A N 1.736 124.444 122.820 -0.187 0.000 2.393 381 A HA 0.746 5.092 4.320 0.043 0.000 0.306 381 A C -1.102 176.347 177.584 -0.225 0.000 1.050 381 A CA -0.484 51.431 52.037 -0.202 0.000 0.724 381 A CB 1.533 20.439 19.000 -0.157 0.000 1.248 381 A HN 1.213 nan 8.150 nan 0.000 0.424 382 V N 2.861 122.627 119.914 -0.247 0.000 2.448 382 V HA 0.575 4.721 4.120 0.043 0.000 0.295 382 V C -0.829 175.297 176.094 0.054 0.000 1.025 382 V CA -0.297 61.916 62.300 -0.144 0.000 0.859 382 V CB 1.147 32.732 31.823 -0.396 0.000 0.988 382 V HN 0.755 nan 8.190 nan 0.000 0.431 383 L N 4.696 125.981 121.223 0.103 0.000 2.341 383 L HA 0.818 5.184 4.340 0.043 0.000 0.267 383 L C -0.840 176.195 176.870 0.276 0.000 1.009 383 L CA -0.229 54.602 54.840 -0.015 0.000 0.819 383 L CB 1.923 43.905 42.059 -0.127 0.000 1.323 383 L HN 0.832 nan 8.230 nan 0.000 0.425 384 W N 0.153 121.480 121.300 0.043 0.000 3.217 384 W HA 0.546 5.229 4.660 0.038 0.000 0.323 384 W C -0.982 175.566 176.519 0.048 0.000 1.216 384 W CA -0.787 56.599 57.345 0.067 0.000 1.194 384 W CB 1.214 30.726 29.460 0.088 0.000 1.397 384 W HN 0.512 nan 8.180 nan 0.000 0.537 385 N N 3.367 122.201 118.700 0.224 0.000 2.918 385 N HA 0.191 4.957 4.740 0.043 0.000 0.270 385 N C -1.251 174.369 175.510 0.184 0.000 1.536 385 N CA -0.582 52.543 53.050 0.125 0.000 0.877 385 N CB 0.474 39.007 38.487 0.076 0.000 1.190 385 N HN 0.630 nan 8.380 nan 0.000 0.492 386 L N 3.123 124.500 121.223 0.258 0.000 2.477 386 L HA 0.209 4.575 4.340 0.043 0.000 0.272 386 L C -1.108 175.840 176.870 0.131 0.000 1.157 386 L CA 0.453 55.417 54.840 0.205 0.000 0.889 386 L CB 0.792 42.973 42.059 0.203 0.000 1.158 386 L HN 0.082 nan 8.230 nan 0.000 0.473 387 V N 7.715 127.699 119.914 0.115 0.000 2.419 387 V HA 0.226 4.372 4.120 0.043 0.000 0.287 387 V C 0.777 176.922 176.094 0.085 0.000 1.017 387 V CA -0.264 62.087 62.300 0.085 0.000 0.844 387 V CB 1.286 33.151 31.823 0.070 0.000 1.011 387 V HN 0.919 nan 8.190 nan 0.000 0.429 388 M N 1.604 121.253 119.600 0.082 0.000 2.541 388 M HA 0.158 4.664 4.480 0.043 0.000 0.252 388 M C 0.766 177.100 176.300 0.057 0.000 1.125 388 M CA 0.515 55.864 55.300 0.083 0.000 1.091 388 M CB 0.185 32.844 32.600 0.099 0.000 1.420 388 M HN 0.657 nan 8.290 nan 0.000 0.486 389 E N 1.841 122.069 120.200 0.046 0.000 2.318 389 E HA 0.293 4.669 4.350 0.043 0.000 0.265 389 E C -0.590 176.027 176.600 0.029 0.000 1.069 389 E CA -0.307 56.112 56.400 0.031 0.000 0.893 389 E CB 1.012 30.727 29.700 0.025 0.000 1.076 389 E HN 0.168 nan 8.360 nan 0.000 0.414 390 K N 0.099 120.510 120.400 0.018 0.000 2.180 390 K HA 0.497 4.843 4.320 0.043 0.000 0.251 390 K C 0.298 176.908 176.600 0.016 0.000 1.014 390 K CA 0.166 56.462 56.287 0.016 0.000 0.913 390 K CB 0.517 33.019 32.500 0.004 0.000 1.008 390 K HN 0.813 nan 8.250 nan 0.000 0.490 391 G N 1.495 110.305 108.800 0.016 0.000 2.841 391 G HA2 -0.101 3.885 3.960 0.043 0.000 0.684 391 G HA3 -0.101 3.885 3.960 0.043 0.000 0.684 391 G C -1.173 173.737 174.900 0.017 0.000 1.273 391 G CA -0.903 44.205 45.100 0.013 0.000 0.811 391 G HN 0.503 nan 8.290 nan 0.000 0.631 392 E N -0.086 120.122 120.200 0.012 0.000 2.369 392 E HA 0.662 5.038 4.350 0.043 0.000 0.255 392 E C 1.383 177.990 176.600 0.012 0.000 1.172 392 E CA 1.599 58.007 56.400 0.012 0.000 0.932 392 E CB 0.995 30.697 29.700 0.005 0.000 1.040 392 E HN 2.153 nan 8.360 nan 0.000 0.454 393 G N 0.999 109.807 108.800 0.012 0.000 2.552 393 G HA2 -0.309 3.676 3.960 0.043 0.000 0.267 393 G HA3 -0.309 3.676 3.960 0.043 0.000 0.267 393 G C -0.206 174.705 174.900 0.019 0.000 1.174 393 G CA -0.290 44.818 45.100 0.013 0.000 0.955 393 G HN 1.000 nan 8.290 nan 0.000 0.546 394 L N -0.034 121.199 121.223 0.017 0.000 3.677 394 L HA -0.162 4.204 4.340 0.043 0.000 0.464 394 L C 1.089 177.974 176.870 0.024 0.000 1.278 394 L CA 0.821 55.673 54.840 0.020 0.000 0.806 394 L CB -2.323 39.752 42.059 0.026 0.000 1.610 394 L HN 1.490 nan 8.230 nan 0.000 0.867 395 T N -2.572 111.993 114.554 0.019 0.000 2.928 395 T HA 0.593 4.969 4.350 0.043 0.000 0.284 395 T C -0.209 174.497 174.700 0.009 0.000 1.008 395 T CA -0.843 61.269 62.100 0.020 0.000 1.057 395 T CB 2.742 71.622 68.868 0.020 0.000 1.018 395 T HN 0.250 nan 8.240 nan 0.000 0.493 396 K N 1.322 121.725 120.400 0.005 0.000 2.206 396 K HA 0.408 4.754 4.320 0.043 0.000 0.264 396 K C -0.431 176.157 176.600 -0.019 0.000 0.967 396 K CA -0.661 55.618 56.287 -0.012 0.000 0.844 396 K CB 1.351 33.835 32.500 -0.026 0.000 1.099 396 K HN 0.812 nan 8.250 nan 0.000 0.441 397 E N 2.531 122.717 120.200 -0.023 0.000 2.266 397 E HA 0.385 4.761 4.350 0.043 0.000 0.277 397 E C -1.494 175.079 176.600 -0.044 0.000 1.018 397 E CA -0.675 55.709 56.400 -0.028 0.000 0.840 397 E CB 1.280 30.967 29.700 -0.021 0.000 1.082 397 E HN 0.205 nan 8.360 nan 0.000 0.395 398 V N 4.834 124.717 119.914 -0.053 0.000 2.567 398 V HA 0.232 4.378 4.120 0.043 0.000 0.298 398 V C -0.958 175.091 176.094 -0.074 0.000 1.047 398 V CA -0.946 61.310 62.300 -0.074 0.000 0.880 398 V CB 1.598 33.363 31.823 -0.096 0.000 1.009 398 V HN 0.714 nan 8.190 nan 0.000 0.429 399 Q N 4.244 124.000 119.800 -0.075 0.000 2.290 399 Q HA 0.646 5.012 4.340 0.043 0.000 0.259 399 Q C -1.281 174.653 176.000 -0.110 0.000 0.941 399 Q CA -0.639 55.125 55.803 -0.064 0.000 0.912 399 Q CB 2.845 31.564 28.738 -0.031 0.000 1.244 399 Q HN 0.510 nan 8.270 nan 0.000 0.441 400 L N 2.239 123.387 121.223 -0.126 0.000 2.341 400 L HA 0.418 4.784 4.340 0.043 0.000 0.278 400 L C -0.777 175.945 176.870 -0.246 0.000 1.005 400 L CA -0.640 54.086 54.840 -0.190 0.000 0.818 400 L CB 2.244 44.193 42.059 -0.183 0.000 1.259 400 L HN 0.324 nan 8.230 nan 0.000 0.418 401 V N 5.569 125.300 119.914 -0.305 0.000 2.313 401 V HA 0.477 4.623 4.120 0.043 0.000 0.278 401 V C -0.128 175.780 176.094 -0.309 0.000 1.017 401 V CA -0.393 61.633 62.300 -0.456 0.000 0.823 401 V CB 0.971 32.539 31.823 -0.426 0.000 1.010 401 V HN 0.487 nan 8.190 nan 0.000 0.443 402 I N 7.452 127.857 120.570 -0.274 0.000 2.406 402 I HA 0.462 4.657 4.170 0.043 0.000 0.290 402 I C -2.388 173.645 176.117 -0.140 0.000 0.999 402 I CA -2.144 59.049 61.300 -0.179 0.000 1.124 402 I CB 2.616 40.526 38.000 -0.150 0.000 1.289 402 I HN 0.371 nan 8.210 nan 0.000 0.441 403 P HA 0.324 nan 4.420 nan 0.000 0.284 403 P C -1.012 176.256 177.300 -0.052 0.000 1.253 403 P CA -0.279 62.779 63.100 -0.069 0.000 0.800 403 P CB 1.661 33.328 31.700 -0.054 0.000 0.961 404 V N -0.859 119.032 119.914 -0.038 0.000 3.048 404 V HA 0.414 4.560 4.120 0.043 0.000 0.303 404 V C 0.755 176.840 176.094 -0.016 0.000 1.214 404 V CA -0.769 61.515 62.300 -0.026 0.000 0.984 404 V CB 1.405 33.212 31.823 -0.026 0.000 1.054 404 V HN 0.512 nan 8.190 nan 0.000 0.430 405 S N -0.154 115.540 115.700 -0.010 0.000 2.710 405 S HA 0.243 4.739 4.470 0.043 0.000 0.224 405 S C 0.396 174.995 174.600 -0.002 0.000 0.948 405 S CA 0.212 58.409 58.200 -0.005 0.000 0.949 405 S CB -0.463 62.736 63.200 -0.003 0.000 0.778 405 S HN 0.895 nan 8.310 nan 0.000 0.498 406 E N 1.234 121.433 120.200 -0.002 0.000 2.869 406 E HA 0.239 4.615 4.350 0.043 0.000 0.207 406 E C 0.474 177.077 176.600 0.006 0.000 0.986 406 E CA 0.187 56.589 56.400 0.003 0.000 1.131 406 E CB 0.457 30.160 29.700 0.005 0.000 1.098 406 E HN 0.482 nan 8.360 nan 0.000 0.459 407 S N -0.352 115.350 115.700 0.004 0.000 2.220 407 S HA -0.388 4.108 4.470 0.043 0.000 0.222 407 S C 0.811 175.416 174.600 0.009 0.000 1.257 407 S CA 1.619 59.822 58.200 0.006 0.000 1.822 407 S CB -1.024 62.179 63.200 0.006 0.000 2.557 407 S HN 0.500 nan 8.310 nan 0.000 0.609 408 A N 0.740 123.568 122.820 0.013 0.000 2.498 408 A HA 0.831 5.177 4.320 0.043 0.000 0.298 408 A C -0.834 176.768 177.584 0.031 0.000 1.075 408 A CA -0.253 51.795 52.037 0.020 0.000 0.714 408 A CB 2.315 21.329 19.000 0.023 0.000 1.299 408 A HN 0.905 nan 8.150 nan 0.000 0.407 409 V N 1.121 121.057 119.914 0.037 0.000 2.789 409 V HA 0.572 4.718 4.120 0.043 0.000 0.311 409 V C -1.532 174.619 176.094 0.095 0.000 1.073 409 V CA -0.429 61.901 62.300 0.051 0.000 0.921 409 V CB 1.968 33.795 31.823 0.007 0.000 1.009 409 V HN 0.877 nan 8.190 nan 0.000 0.426 410 F N 6.107 126.035 119.950 -0.037 0.000 2.411 410 F HA 0.688 5.207 4.527 -0.013 0.000 0.352 410 F C -0.401 175.367 175.800 -0.053 0.000 1.123 410 F CA -0.521 57.453 58.000 -0.043 0.000 1.044 410 F CB 0.876 39.853 39.000 -0.039 0.000 1.135 410 F HN 0.323 nan 8.300 nan 0.000 0.461 411 I N 6.585 126.760 120.570 -0.657 0.000 2.354 411 I HA 0.320 4.515 4.170 0.043 0.000 0.292 411 I C -0.578 175.075 176.117 -0.774 0.000 0.989 411 I CA -0.741 60.244 61.300 -0.525 0.000 1.188 411 I CB 1.587 39.397 38.000 -0.318 0.000 1.342 411 I HN 0.511 nan 8.210 nan 0.000 0.457 412 K N 7.369 127.458 120.400 -0.519 0.000 2.425 412 K HA 0.462 4.808 4.320 0.043 0.000 0.259 412 K C -0.814 175.612 176.600 -0.289 0.000 0.978 412 K CA -0.719 55.332 56.287 -0.394 0.000 0.883 412 K CB 1.243 33.630 32.500 -0.189 0.000 1.110 412 K HN 0.554 nan 8.250 nan 0.000 0.436 413 R N 3.615 123.942 120.500 -0.287 0.000 2.387 413 R HA 0.223 4.589 4.340 0.043 0.000 0.314 413 R C -1.005 175.124 176.300 -0.285 0.000 0.958 413 R CA -0.419 55.517 56.100 -0.272 0.000 0.846 413 R CB 1.227 31.389 30.300 -0.230 0.000 1.147 413 R HN 0.616 nan 8.270 nan 0.000 0.447 414 Q N 4.382 123.979 119.800 -0.339 0.000 2.333 414 Q HA 0.451 4.817 4.340 0.043 0.000 0.267 414 Q C -0.821 175.068 176.000 -0.185 0.000 1.012 414 Q CA -0.663 54.965 55.803 -0.290 0.000 0.824 414 Q CB 2.773 31.305 28.738 -0.344 0.000 1.290 414 Q HN 0.531 nan 8.270 nan 0.000 0.449 415 I N 2.349 122.937 120.570 0.031 0.000 2.465 415 I HA 0.446 4.642 4.170 0.043 0.000 0.291 415 I C -0.542 175.768 176.117 0.321 0.000 1.014 415 I CA -1.222 60.196 61.300 0.197 0.000 1.093 415 I CB 1.936 40.060 38.000 0.207 0.000 1.267 415 I HN 0.337 nan 8.210 nan 0.000 0.431 416 V N 3.291 123.432 119.914 0.378 0.000 2.487 416 V HA 0.777 4.923 4.120 0.043 0.000 0.298 416 V C -0.877 175.384 176.094 0.277 0.000 1.028 416 V CA -0.236 62.254 62.300 0.316 0.000 0.860 416 V CB 1.364 33.358 31.823 0.285 0.000 0.991 416 V HN 0.950 nan 8.190 nan 0.000 0.427 417 N N 2.492 121.337 118.700 0.242 0.000 3.526 417 N HA 0.357 5.123 4.740 0.043 0.000 0.328 417 N C 0.508 176.096 175.510 0.130 0.000 1.601 417 N CA -0.464 52.694 53.050 0.180 0.000 0.834 417 N CB 0.386 38.976 38.487 0.172 0.000 1.983 417 N HN 0.325 nan 8.380 nan 0.000 0.579 418 E N -0.319 119.935 120.200 0.089 0.000 2.153 418 E HA -0.149 4.227 4.350 0.043 0.000 0.194 418 E C 1.103 177.703 176.600 -0.001 0.000 0.988 418 E CA 1.481 57.924 56.400 0.072 0.000 0.811 418 E CB -0.087 29.650 29.700 0.062 0.000 0.746 418 E HN 0.574 nan 8.360 nan 0.000 0.466 419 Q N -1.169 118.562 119.800 -0.114 0.000 2.165 419 Q HA 0.081 4.447 4.340 0.043 0.000 0.197 419 Q C -0.024 175.760 176.000 -0.359 0.000 0.952 419 Q CA 0.691 56.285 55.803 -0.349 0.000 0.848 419 Q CB 0.410 28.746 28.738 -0.671 0.000 0.931 419 Q HN 0.237 nan 8.270 nan 0.000 0.470 420 Y N -1.711 118.630 120.300 0.069 0.000 2.509 420 Y HA 0.469 5.055 4.550 0.059 0.000 0.341 420 Y C 1.041 177.012 175.900 0.119 0.000 1.038 420 Y CA -0.944 57.203 58.100 0.078 0.000 1.089 420 Y CB 2.051 40.563 38.460 0.087 0.000 1.241 420 Y HN 0.133 nan 8.280 nan 0.000 0.468 421 G N 2.161 111.143 108.800 0.303 0.000 2.321 421 G HA2 -0.377 3.609 3.960 0.043 0.000 0.287 421 G HA3 -0.377 3.609 3.960 0.043 0.000 0.287 421 G C -0.325 174.735 174.900 0.267 0.000 1.018 421 G CA 0.721 45.957 45.100 0.227 0.000 0.855 421 G HN 0.783 nan 8.290 nan 0.000 0.507 422 N N -0.784 118.045 118.700 0.215 0.000 2.690 422 N HA 0.564 5.330 4.740 0.043 0.000 0.255 422 N C 1.381 176.981 175.510 0.150 0.000 1.195 422 N CA 0.124 53.279 53.050 0.175 0.000 0.790 422 N CB 0.264 38.849 38.487 0.163 0.000 1.216 422 N HN 0.271 nan 8.380 nan 0.000 0.528 423 A N 2.173 125.084 122.820 0.151 0.000 2.015 423 A HA -0.136 4.210 4.320 0.043 0.000 0.219 423 A C 1.757 179.400 177.584 0.099 0.000 1.163 423 A CA 0.643 52.799 52.037 0.198 0.000 0.646 423 A CB -0.659 18.566 19.000 0.374 0.000 0.806 423 A HN 0.899 nan 8.150 nan 0.000 0.448 424 W N 0.915 121.921 121.300 -0.491 0.000 2.333 424 W HA -0.251 4.433 4.660 0.040 0.000 0.316 424 W C 2.397 178.919 176.519 0.005 0.000 1.215 424 W CA 2.286 59.304 57.345 -0.545 0.000 1.278 424 W CB -0.360 28.733 29.460 -0.612 0.000 1.154 424 W HN 0.335 nan 8.180 nan 0.000 0.486 425 R N -0.077 120.452 120.500 0.049 0.000 2.113 425 R HA -0.230 4.135 4.340 0.043 0.000 0.244 425 R C 1.822 178.075 176.300 -0.078 0.000 1.142 425 R CA 2.726 58.765 56.100 -0.102 0.000 0.953 425 R CB -0.810 29.492 30.300 0.002 0.000 0.860 425 R HN 0.229 nan 8.270 nan 0.000 0.438 426 V N -0.515 119.424 119.914 0.042 0.000 2.548 426 V HA -0.182 3.964 4.120 0.043 0.000 0.249 426 V C 1.854 178.018 176.094 0.117 0.000 1.055 426 V CA 1.509 63.849 62.300 0.067 0.000 1.065 426 V CB -0.714 31.172 31.823 0.106 0.000 0.681 426 V HN 0.552 nan 8.190 nan 0.000 0.462 427 W N 1.696 123.000 121.300 0.008 0.000 2.342 427 W HA -0.201 4.485 4.660 0.042 0.000 0.297 427 W C 2.284 178.767 176.519 -0.058 0.000 1.213 427 W CA 1.835 59.214 57.345 0.057 0.000 1.251 427 W CB -0.120 29.502 29.460 0.270 0.000 1.136 427 W HN 0.101 nan 8.180 nan 0.000 0.526 428 K N -0.068 120.173 120.400 -0.266 0.000 2.002 428 K HA -0.224 4.122 4.320 0.043 0.000 0.209 428 K C 2.142 178.539 176.600 -0.339 0.000 1.048 428 K CA 2.170 58.159 56.287 -0.497 0.000 0.930 428 K CB -0.569 31.637 32.500 -0.490 0.000 0.714 428 K HN 0.228 nan 8.250 nan 0.000 0.438 429 Q N 0.030 119.705 119.800 -0.209 0.000 2.234 429 Q HA -0.128 4.238 4.340 0.043 0.000 0.206 429 Q C 1.751 177.674 176.000 -0.129 0.000 0.980 429 Q CA 1.280 56.998 55.803 -0.143 0.000 0.869 429 Q CB -0.117 28.569 28.738 -0.086 0.000 0.912 429 Q HN 0.365 nan 8.270 nan 0.000 0.436 430 M N -1.030 118.488 119.600 -0.137 0.000 2.659 430 M HA 0.063 4.569 4.480 0.043 0.000 0.243 430 M C 0.686 176.880 176.300 -0.177 0.000 1.111 430 M CA 0.728 55.959 55.300 -0.115 0.000 1.070 430 M CB 0.514 33.083 32.600 -0.051 0.000 1.525 430 M HN 0.399 nan 8.290 nan 0.000 0.517 431 G N 1.520 110.160 108.800 -0.267 0.000 2.140 431 G HA2 -0.256 3.730 3.960 0.043 0.000 0.211 431 G HA3 -0.256 3.730 3.960 0.043 0.000 0.211 431 G C -0.031 174.622 174.900 -0.412 0.000 1.013 431 G CA -0.253 44.681 45.100 -0.277 0.000 0.705 431 G HN 0.516 nan 8.290 nan 0.000 0.508 432 R N -1.717 118.321 120.500 -0.770 0.000 3.158 432 R HA -0.163 4.203 4.340 0.043 0.000 0.244 432 R C -2.057 173.931 176.300 -0.519 0.000 0.900 432 R CA 0.815 56.128 56.100 -1.311 0.000 0.618 432 R CB -1.653 27.980 30.300 -1.113 0.000 1.061 432 R HN 0.539 nan 8.270 nan 0.000 0.471 433 P HA -0.058 nan 4.420 nan 0.000 0.263 433 P C 0.309 177.698 177.300 0.148 0.000 1.195 433 P CA 0.321 63.420 63.100 -0.001 0.000 0.762 433 P CB 0.581 32.317 31.700 0.060 0.000 0.799 434 R N 2.077 122.496 120.500 -0.134 0.000 2.075 434 R HA -0.008 4.358 4.340 0.043 0.000 0.232 434 R C 0.286 176.224 176.300 -0.603 0.000 1.126 434 R CA 1.387 57.166 56.100 -0.534 0.000 0.963 434 R CB -0.167 29.330 30.300 -1.338 0.000 0.858 434 R HN 0.458 nan 8.270 nan 0.000 0.435 435 F N 1.394 121.424 119.950 0.132 0.000 2.660 435 F HA 0.344 4.897 4.527 0.043 0.000 0.352 435 F C -2.028 173.814 175.800 0.071 0.000 1.257 435 F CA -3.031 55.022 58.000 0.089 0.000 1.200 435 F CB 0.429 39.466 39.000 0.062 0.000 1.473 435 F HN -0.121 nan 8.300 nan 0.000 0.561 436 P HA 0.245 nan 4.420 nan 0.000 0.274 436 P C 0.110 177.432 177.300 0.037 0.000 1.246 436 P CA -0.290 62.866 63.100 0.092 0.000 0.795 436 P CB 1.103 32.853 31.700 0.083 0.000 1.006 437 S N 0.483 116.196 115.700 0.022 0.000 2.608 437 S HA 0.178 4.674 4.470 0.043 0.000 0.261 437 S C 1.329 175.899 174.600 -0.050 0.000 1.314 437 S CA -0.545 57.656 58.200 0.002 0.000 0.992 437 S CB 0.751 63.959 63.200 0.014 0.000 0.935 437 S HN 0.352 nan 8.310 nan 0.000 0.564 438 R N 0.646 121.121 120.500 -0.042 0.000 2.081 438 R HA -0.138 4.228 4.340 0.043 0.000 0.235 438 R C 2.506 178.780 176.300 -0.043 0.000 1.131 438 R CA 1.963 58.027 56.100 -0.060 0.000 0.960 438 R CB -0.545 29.742 30.300 -0.021 0.000 0.856 438 R HN 0.732 nan 8.270 nan 0.000 0.436 439 Q N 0.110 119.900 119.800 -0.016 0.000 2.119 439 Q HA -0.061 4.305 4.340 0.043 0.000 0.201 439 Q C 2.107 178.108 176.000 0.002 0.000 0.972 439 Q CA 1.648 57.450 55.803 -0.002 0.000 0.847 439 Q CB -0.142 28.600 28.738 0.007 0.000 0.903 439 Q HN 0.352 nan 8.270 nan 0.000 0.433 440 A N 0.070 122.891 122.820 0.001 0.000 1.933 440 A HA -0.136 4.210 4.320 0.043 0.000 0.218 440 A C 2.298 179.891 177.584 0.015 0.000 1.175 440 A CA 1.326 53.376 52.037 0.021 0.000 0.628 440 A CB -0.692 18.329 19.000 0.035 0.000 0.814 440 A HN 0.229 nan 8.150 nan 0.000 0.444 441 V N 0.161 120.045 119.914 -0.049 0.000 2.358 441 V HA -0.188 3.958 4.120 0.043 0.000 0.246 441 V C 2.578 178.658 176.094 -0.023 0.000 1.047 441 V CA 2.093 64.338 62.300 -0.091 0.000 1.035 441 V CB -0.653 30.995 31.823 -0.291 0.000 0.658 441 V HN 0.481 nan 8.190 nan 0.000 0.452 442 E N -0.009 120.183 120.200 -0.014 0.000 2.110 442 E HA -0.163 4.213 4.350 0.043 0.000 0.193 442 E C 2.349 178.970 176.600 0.035 0.000 0.988 442 E CA 1.697 58.104 56.400 0.012 0.000 0.804 442 E CB -0.672 29.035 29.700 0.012 0.000 0.745 442 E HN 0.548 nan 8.360 nan 0.000 0.458 443 T N 1.529 116.107 114.554 0.041 0.000 2.777 443 T HA -0.051 4.325 4.350 0.043 0.000 0.266 443 T C 2.039 176.790 174.700 0.086 0.000 1.040 443 T CA 0.686 62.822 62.100 0.059 0.000 1.141 443 T CB -0.161 68.740 68.868 0.055 0.000 0.868 443 T HN 0.093 nan 8.240 nan 0.000 0.444 444 L N 0.521 121.804 121.223 0.100 0.000 2.131 444 L HA -0.048 4.318 4.340 0.043 0.000 0.210 444 L C 2.841 179.791 176.870 0.134 0.000 1.092 444 L CA 1.185 56.115 54.840 0.150 0.000 0.759 444 L CB -0.468 41.704 42.059 0.188 0.000 0.903 444 L HN 0.163 nan 8.230 nan 0.000 0.435 445 R N 0.147 120.700 120.500 0.088 0.000 2.073 445 R HA -0.195 4.171 4.340 0.043 0.000 0.229 445 R C 2.295 178.645 176.300 0.083 0.000 1.120 445 R CA 1.534 57.676 56.100 0.070 0.000 0.967 445 R CB -0.145 30.176 30.300 0.036 0.000 0.862 445 R HN 0.374 nan 8.270 nan 0.000 0.436 446 Q N 0.142 119.989 119.800 0.078 0.000 2.002 446 Q HA -0.156 4.209 4.340 0.043 0.000 0.204 446 Q C 2.003 178.065 176.000 0.103 0.000 0.988 446 Q CA 2.141 57.992 55.803 0.081 0.000 0.843 446 Q CB -0.052 28.728 28.738 0.070 0.000 0.908 446 Q HN 0.246 nan 8.270 nan 0.000 0.420 447 V N 0.734 120.718 119.914 0.116 0.000 2.594 447 V HA -0.236 3.910 4.120 0.043 0.000 0.253 447 V C 2.009 178.204 176.094 0.169 0.000 1.069 447 V CA 1.620 64.004 62.300 0.141 0.000 1.082 447 V CB -0.620 31.285 31.823 0.136 0.000 0.680 447 V HN 0.509 nan 8.190 nan 0.000 0.469 448 A N -1.445 121.478 122.820 0.173 0.000 2.206 448 A HA 0.033 4.379 4.320 0.043 0.000 0.211 448 A C 1.167 178.895 177.584 0.241 0.000 1.158 448 A CA 0.232 52.404 52.037 0.226 0.000 0.761 448 A CB -0.164 18.961 19.000 0.207 0.000 0.801 448 A HN 0.496 nan 8.150 nan 0.000 0.473 449 Q N 0.600 120.488 119.800 0.147 0.000 2.352 449 Q HA 0.274 4.640 4.340 0.043 0.000 0.260 449 Q C -2.507 173.498 176.000 0.009 0.000 0.976 449 Q CA -2.223 53.628 55.803 0.080 0.000 0.881 449 Q CB -0.184 28.605 28.738 0.086 0.000 1.235 449 Q HN 0.197 nan 8.270 nan 0.000 0.419 450 P HA -0.021 nan 4.420 nan 0.000 0.269 450 P C -0.429 176.906 177.300 0.059 0.000 1.209 450 P CA 0.035 63.120 63.100 -0.025 0.000 0.776 450 P CB 0.395 32.132 31.700 0.061 0.000 0.876 451 H N 2.022 121.060 119.070 -0.055 0.000 2.767 451 H HA 0.245 4.836 4.556 0.058 0.000 0.316 451 H C -0.905 174.327 175.328 -0.161 0.000 1.059 451 H CA -0.399 55.516 56.048 -0.221 0.000 1.461 451 H CB 0.502 29.886 29.762 -0.632 0.000 1.475 451 H HN 0.065 nan 8.280 nan 0.000 0.531 452 V N 7.711 127.318 119.914 -0.513 0.000 2.483 452 V HA 0.295 4.441 4.120 0.043 0.000 0.295 452 V C 0.260 176.001 176.094 -0.587 0.000 1.035 452 V CA -0.677 61.365 62.300 -0.430 0.000 0.896 452 V CB 1.380 33.081 31.823 -0.204 0.000 0.986 452 V HN 0.748 nan 8.190 nan 0.000 0.447 453 M N 3.042 122.376 119.600 -0.443 0.000 2.386 453 M HA 0.807 5.313 4.480 0.043 0.000 0.293 453 M C -0.728 175.418 176.300 -0.257 0.000 1.120 453 M CA -0.428 54.680 55.300 -0.320 0.000 0.909 453 M CB 2.370 34.797 32.600 -0.289 0.000 1.661 453 M HN 0.608 nan 8.290 nan 0.000 0.452 454 T N -0.757 113.670 114.554 -0.212 0.000 2.907 454 T HA 0.855 5.231 4.350 0.043 0.000 0.292 454 T C -0.943 173.622 174.700 -0.226 0.000 1.043 454 T CA -0.640 61.285 62.100 -0.292 0.000 1.003 454 T CB 2.655 71.398 68.868 -0.208 0.000 1.084 454 T HN 0.967 nan 8.240 nan 0.000 0.483 455 E N 0.899 120.915 120.200 -0.307 0.000 2.430 455 E HA 0.426 4.802 4.350 0.043 0.000 0.279 455 E C -1.372 175.146 176.600 -0.136 0.000 1.003 455 E CA -1.084 55.220 56.400 -0.160 0.000 0.801 455 E CB 1.859 31.483 29.700 -0.126 0.000 1.313 455 E HN 0.725 nan 8.360 nan 0.000 0.459 456 Q N 1.261 121.052 119.800 -0.015 0.000 2.245 456 Q HA 0.498 4.864 4.340 0.043 0.000 0.256 456 Q C -1.218 174.779 176.000 -0.006 0.000 0.942 456 Q CA -0.839 54.983 55.803 0.031 0.000 0.896 456 Q CB 1.396 30.175 28.738 0.069 0.000 1.272 456 Q HN 0.469 nan 8.270 nan 0.000 0.442 457 R N 1.909 122.408 120.500 -0.002 0.000 2.533 457 R HA 0.361 4.727 4.340 0.043 0.000 0.288 457 R C -1.574 174.727 176.300 0.001 0.000 1.039 457 R CA -0.462 55.632 56.100 -0.011 0.000 0.909 457 R CB 1.222 31.502 30.300 -0.032 0.000 1.195 457 R HN 0.608 nan 8.270 nan 0.000 0.438 458 R N 2.680 123.182 120.500 0.003 0.000 2.349 458 R HA 0.565 4.931 4.340 0.043 0.000 0.299 458 R C -0.412 175.893 176.300 0.008 0.000 1.027 458 R CA -0.696 55.408 56.100 0.006 0.000 0.958 458 R CB 1.746 32.050 30.300 0.006 0.000 1.047 458 R HN 0.706 nan 8.270 nan 0.000 0.468 459 A N 2.004 124.828 122.820 0.008 0.000 2.388 459 A HA 0.292 4.638 4.320 0.043 0.000 0.257 459 A C 0.233 177.827 177.584 0.017 0.000 1.095 459 A CA -0.270 51.774 52.037 0.012 0.000 0.791 459 A CB 0.313 19.315 19.000 0.004 0.000 1.029 459 A HN 0.728 nan 8.150 nan 0.000 0.489 460 T N 0.109 114.681 114.554 0.031 0.000 2.791 460 T HA 0.542 4.918 4.350 0.043 0.000 0.288 460 T C -0.428 174.292 174.700 0.033 0.000 0.999 460 T CA -0.321 61.795 62.100 0.026 0.000 0.952 460 T CB 0.863 69.745 68.868 0.022 0.000 0.938 460 T HN 0.716 nan 8.240 nan 0.000 0.444 461 D N 2.062 122.473 120.400 0.018 0.000 2.870 461 D HA -0.199 4.467 4.640 0.043 0.000 0.228 461 D C 1.140 177.447 176.300 0.012 0.000 1.147 461 D CA 1.295 55.304 54.000 0.015 0.000 0.757 461 D CB -1.471 39.340 40.800 0.019 0.000 1.091 461 D HN 1.551 nan 8.370 nan 0.000 0.429 462 G N -1.399 107.405 108.800 0.007 0.000 2.136 462 G HA2 -0.218 3.768 3.960 0.043 0.000 0.242 462 G HA3 -0.218 3.768 3.960 0.043 0.000 0.242 462 G C 0.072 174.965 174.900 -0.012 0.000 0.989 462 G CA 0.322 45.421 45.100 -0.002 0.000 0.682 462 G HN 0.605 nan 8.290 nan 0.000 0.522 463 V N -0.309 119.602 119.914 -0.005 0.000 3.049 463 V HA 0.789 4.935 4.120 0.043 0.000 0.309 463 V C -0.795 175.285 176.094 -0.024 0.000 1.148 463 V CA -0.994 61.285 62.300 -0.036 0.000 0.990 463 V CB 2.148 33.950 31.823 -0.036 0.000 1.039 463 V HN 0.254 nan 8.190 nan 0.000 0.430 464 I N 3.294 123.804 120.570 -0.101 0.000 2.406 464 I HA 0.466 4.662 4.170 0.043 0.000 0.290 464 I C -0.367 175.635 176.117 -0.191 0.000 0.999 464 I CA -0.134 61.119 61.300 -0.078 0.000 1.124 464 I CB 1.541 39.494 38.000 -0.078 0.000 1.289 464 I HN 0.537 nan 8.210 nan 0.000 0.441 465 H N 7.736 126.772 119.070 -0.056 0.000 2.690 465 H HA 0.370 4.952 4.556 0.043 0.000 0.280 465 H C -0.758 174.530 175.328 -0.066 0.000 1.138 465 H CA -0.426 55.585 56.048 -0.061 0.000 1.241 465 H CB 1.259 30.989 29.762 -0.053 0.000 1.394 465 H HN 0.338 nan 8.280 nan 0.000 0.489 466 L N 3.303 124.500 121.223 -0.042 0.000 2.255 466 L HA 0.114 4.480 4.340 0.043 0.000 0.289 466 L C 0.484 177.328 176.870 -0.043 0.000 1.046 466 L CA -0.387 54.421 54.840 -0.052 0.000 0.816 466 L CB 0.922 42.925 42.059 -0.094 0.000 1.197 466 L HN 0.401 nan 8.230 nan 0.000 0.427 467 S N 5.878 121.563 115.700 -0.025 0.000 2.438 467 S HA 0.618 5.114 4.470 0.043 0.000 0.293 467 S C -0.593 173.985 174.600 -0.037 0.000 1.141 467 S CA -0.494 57.690 58.200 -0.027 0.000 1.080 467 S CB 0.509 63.700 63.200 -0.014 0.000 0.978 467 S HN 0.490 nan 8.310 nan 0.000 0.479 468 I N 4.454 124.998 120.570 -0.043 0.000 2.498 468 I HA 0.432 4.628 4.170 0.043 0.000 0.290 468 I C -1.125 174.975 176.117 -0.029 0.000 1.032 468 I CA -0.874 60.400 61.300 -0.043 0.000 1.073 468 I CB 2.428 40.391 38.000 -0.062 0.000 1.251 468 I HN 0.438 nan 8.210 nan 0.000 0.426 469 V N 7.122 127.028 119.914 -0.012 0.000 2.378 469 V HA 0.452 4.598 4.120 0.043 0.000 0.288 469 V C -0.209 175.896 176.094 0.019 0.000 1.016 469 V CA -0.591 61.710 62.300 0.002 0.000 0.840 469 V CB 1.373 33.202 31.823 0.011 0.000 0.994 469 V HN 0.427 nan 8.190 nan 0.000 0.431 470 L N 4.468 125.702 121.223 0.019 0.000 2.307 470 L HA 0.632 4.998 4.340 0.043 0.000 0.284 470 L C 0.793 177.695 176.870 0.053 0.000 1.023 470 L CA -0.249 54.619 54.840 0.046 0.000 0.810 470 L CB 1.805 43.888 42.059 0.040 0.000 1.231 470 L HN 0.774 nan 8.230 nan 0.000 0.423 471 S N 1.915 117.659 115.700 0.074 0.000 2.652 471 S HA 0.250 4.746 4.470 0.043 0.000 0.267 471 S C -0.044 174.601 174.600 0.074 0.000 1.201 471 S CA -0.802 57.437 58.200 0.066 0.000 0.996 471 S CB 0.844 64.083 63.200 0.066 0.000 1.054 471 S HN 0.608 nan 8.310 nan 0.000 0.561 472 K N 0.946 121.385 120.400 0.065 0.000 2.453 472 K HA -0.023 4.323 4.320 0.043 0.000 0.280 472 K C -0.288 176.368 176.600 0.095 0.000 1.045 472 K CA 0.382 56.712 56.287 0.072 0.000 1.059 472 K CB -0.449 32.087 32.500 0.059 0.000 0.901 472 K HN 0.626 nan 8.250 nan 0.000 0.475 473 N N 2.152 120.919 118.700 0.112 0.000 2.747 473 N HA -0.215 4.551 4.740 0.043 0.000 0.249 473 N C -0.844 174.762 175.510 0.160 0.000 1.107 473 N CA 1.120 54.252 53.050 0.137 0.000 0.707 473 N CB -0.844 37.712 38.487 0.115 0.000 1.054 473 N HN 0.786 nan 8.380 nan 0.000 0.555 474 E N 0.365 120.667 120.200 0.169 0.000 2.313 474 E HA 0.397 4.773 4.350 0.043 0.000 0.276 474 E C -0.483 176.270 176.600 0.254 0.000 1.031 474 E CA -0.531 55.987 56.400 0.197 0.000 0.857 474 E CB 0.963 30.764 29.700 0.169 0.000 1.040 474 E HN 0.033 nan 8.360 nan 0.000 0.408 475 V N 3.591 123.681 119.914 0.292 0.000 2.513 475 V HA 0.509 4.655 4.120 0.043 0.000 0.299 475 V C -0.005 176.342 176.094 0.422 0.000 1.035 475 V CA -0.631 61.893 62.300 0.374 0.000 0.889 475 V CB 1.744 33.775 31.823 0.347 0.000 0.988 475 V HN 0.799 nan 8.190 nan 0.000 0.440 476 T N 4.515 119.273 114.554 0.339 0.000 2.923 476 T HA 0.525 4.901 4.350 0.043 0.000 0.311 476 T C -1.776 172.850 174.700 -0.123 0.000 1.183 476 T CA -0.422 61.745 62.100 0.112 0.000 1.020 476 T CB 1.514 70.406 68.868 0.040 0.000 1.165 476 T HN 0.590 nan 8.240 nan 0.000 0.482 477 L N 5.388 126.275 121.223 -0.559 0.000 2.313 477 L HA 0.671 5.037 4.340 0.043 0.000 0.283 477 L C -1.262 175.377 176.870 -0.385 0.000 1.013 477 L CA -0.900 53.604 54.840 -0.561 0.000 0.816 477 L CB 1.080 42.548 42.059 -0.985 0.000 1.236 477 L HN 0.706 nan 8.230 nan 0.000 0.419 478 I N 4.413 124.822 120.570 -0.269 0.000 2.389 478 I HA 0.274 4.470 4.170 0.043 0.000 0.288 478 I C -0.378 175.624 176.117 -0.193 0.000 0.999 478 I CA -0.272 60.893 61.300 -0.225 0.000 1.129 478 I CB 1.889 39.777 38.000 -0.186 0.000 1.288 478 I HN 0.552 nan 8.210 nan 0.000 0.444 479 E N 6.826 126.920 120.200 -0.177 0.000 2.179 479 E HA 0.593 4.969 4.350 0.043 0.000 0.275 479 E C -0.957 175.576 176.600 -0.111 0.000 0.945 479 E CA -0.547 55.782 56.400 -0.119 0.000 0.792 479 E CB 2.346 32.000 29.700 -0.076 0.000 1.125 479 E HN 0.428 nan 8.360 nan 0.000 0.397 480 I N 2.820 123.344 120.570 -0.076 0.000 2.420 480 I HA 0.247 4.443 4.170 0.043 0.000 0.282 480 I C -0.280 175.835 176.117 -0.003 0.000 1.019 480 I CA -0.274 60.990 61.300 -0.059 0.000 1.130 480 I CB 1.195 39.150 38.000 -0.076 0.000 1.262 480 I HN 0.407 nan 8.210 nan 0.000 0.454 481 E N 4.340 124.575 120.200 0.058 0.000 2.263 481 E HA 0.330 4.706 4.350 0.043 0.000 0.264 481 E C -0.806 175.845 176.600 0.084 0.000 0.923 481 E CA -0.919 55.531 56.400 0.082 0.000 0.802 481 E CB 2.154 31.932 29.700 0.130 0.000 1.228 481 E HN 0.456 nan 8.360 nan 0.000 0.417 482 Q N 1.363 121.192 119.800 0.049 0.000 2.337 482 Q HA 0.125 4.491 4.340 0.043 0.000 0.270 482 Q C -1.094 174.930 176.000 0.039 0.000 1.002 482 Q CA -0.169 55.655 55.803 0.036 0.000 0.888 482 Q CB 0.705 29.454 28.738 0.017 0.000 1.222 482 Q HN 0.230 nan 8.270 nan 0.000 0.400 483 V N 6.096 126.034 119.914 0.040 0.000 2.364 483 V HA 0.284 4.430 4.120 0.043 0.000 0.272 483 V C -0.012 176.087 176.094 0.009 0.000 1.036 483 V CA -0.311 62.005 62.300 0.026 0.000 0.880 483 V CB 1.092 32.943 31.823 0.046 0.000 0.991 483 V HN 0.759 nan 8.190 nan 0.000 0.460 484 R N 3.076 123.572 120.500 -0.005 0.000 2.369 484 R HA 0.249 4.615 4.340 0.043 0.000 0.310 484 R C -0.553 175.748 176.300 0.003 0.000 1.141 484 R CA -0.619 55.480 56.100 -0.001 0.000 1.116 484 R CB 0.568 30.864 30.300 -0.006 0.000 1.135 484 R HN 0.633 nan 8.270 nan 0.000 0.529 485 D N 2.179 122.585 120.400 0.010 0.000 2.371 485 D HA -0.020 4.646 4.640 0.043 0.000 0.256 485 D C 0.328 176.652 176.300 0.041 0.000 1.193 485 D CA 0.452 54.462 54.000 0.018 0.000 0.881 485 D CB 0.888 41.697 40.800 0.015 0.000 1.143 485 D HN 0.460 nan 8.370 nan 0.000 0.473 486 E N 1.423 121.670 120.200 0.077 0.000 2.476 486 E HA 0.016 4.392 4.350 0.043 0.000 0.196 486 E C 1.256 178.017 176.600 0.268 0.000 1.029 486 E CA -0.017 56.468 56.400 0.142 0.000 0.896 486 E CB 0.524 30.324 29.700 0.167 0.000 1.012 486 E HN 0.404 nan 8.360 nan 0.000 0.475 487 T N 0.608 115.263 114.554 0.169 0.000 2.759 487 T HA -0.186 4.190 4.350 0.043 0.000 0.269 487 T C 2.098 176.913 174.700 0.193 0.000 1.042 487 T CA 1.706 63.891 62.100 0.142 0.000 1.140 487 T CB -0.173 68.696 68.868 0.001 0.000 0.864 487 T HN 0.279 nan 8.240 nan 0.000 0.455 488 S N 1.506 117.278 115.700 0.120 0.000 2.474 488 S HA -0.126 4.370 4.470 0.043 0.000 0.235 488 S C 2.149 176.797 174.600 0.079 0.000 0.997 488 S CA 1.523 59.772 58.200 0.083 0.000 0.949 488 S CB -0.854 62.373 63.200 0.045 0.000 0.766 488 S HN 0.699 nan 8.310 nan 0.000 0.517 489 T N -2.321 112.284 114.554 0.084 0.000 3.055 489 T HA 0.087 4.463 4.350 0.043 0.000 0.265 489 T C 0.377 175.042 174.700 -0.059 0.000 1.111 489 T CA 0.046 62.132 62.100 -0.024 0.000 1.118 489 T CB -0.776 68.016 68.868 -0.126 0.000 0.909 489 T HN 0.449 nan 8.240 nan 0.000 0.501 490 Y N 2.867 123.158 120.300 -0.014 0.000 2.724 490 Y HA 0.455 5.030 4.550 0.043 0.000 0.354 490 Y C 0.253 176.147 175.900 -0.011 0.000 1.270 490 Y CA -1.238 56.854 58.100 -0.014 0.000 1.902 490 Y CB -0.748 37.701 38.460 -0.018 0.000 1.981 490 Y HN -0.015 nan 8.280 nan 0.000 0.428 491 V N 1.387 121.349 119.914 0.080 0.000 2.529 491 V HA 0.260 4.406 4.120 0.043 0.000 0.292 491 V C 1.251 177.376 176.094 0.052 0.000 1.028 491 V CA 0.922 63.254 62.300 0.054 0.000 1.074 491 V CB 0.354 32.190 31.823 0.022 0.000 0.958 491 V HN 0.962 nan 8.190 nan 0.000 0.481 492 G N 3.798 112.626 108.800 0.046 0.000 2.217 492 G HA2 -0.248 3.738 3.960 0.043 0.000 0.246 492 G HA3 -0.248 3.738 3.960 0.043 0.000 0.246 492 G C 0.183 175.107 174.900 0.040 0.000 0.990 492 G CA 0.141 45.263 45.100 0.037 0.000 0.627 492 G HN 0.861 nan 8.290 nan 0.000 0.522 493 L N 1.244 122.503 121.223 0.059 0.000 2.615 493 L HA 0.437 4.803 4.340 0.043 0.000 0.284 493 L C -0.402 176.473 176.870 0.009 0.000 1.237 493 L CA 0.876 55.738 54.840 0.038 0.000 0.905 493 L CB 0.539 42.617 42.059 0.031 0.000 1.149 493 L HN 0.219 nan 8.230 nan 0.000 0.499 494 D N 2.980 123.379 120.400 -0.001 0.000 2.613 494 D HA 0.160 4.826 4.640 0.043 0.000 0.230 494 D C -0.064 176.234 176.300 -0.004 0.000 1.365 494 D CA -0.450 53.549 54.000 -0.001 0.000 0.976 494 D CB 1.281 42.088 40.800 0.011 0.000 1.415 494 D HN 0.526 nan 8.370 nan 0.000 0.589 495 D N 1.887 122.278 120.400 -0.015 0.000 2.310 495 D HA 0.012 4.678 4.640 0.043 0.000 0.212 495 D C 1.984 178.322 176.300 0.063 0.000 0.965 495 D CA 0.802 54.797 54.000 -0.008 0.000 0.879 495 D CB 0.119 40.894 40.800 -0.042 0.000 0.921 495 D HN 0.602 nan 8.370 nan 0.000 0.510 496 G N 0.414 109.247 108.800 0.054 0.000 2.625 496 G HA2 -0.168 3.818 3.960 0.043 0.000 0.214 496 G HA3 -0.168 3.818 3.960 0.043 0.000 0.214 496 G C 1.309 176.242 174.900 0.056 0.000 1.132 496 G CA 0.164 45.302 45.100 0.064 0.000 0.782 496 G HN 0.142 nan 8.290 nan 0.000 0.538 497 E N -0.117 120.112 120.200 0.049 0.000 2.478 497 E HA 0.131 4.506 4.350 0.043 0.000 0.194 497 E C 0.563 177.197 176.600 0.057 0.000 1.045 497 E CA -0.080 56.345 56.400 0.042 0.000 0.868 497 E CB 0.516 30.233 29.700 0.029 0.000 0.885 497 E HN 0.446 nan 8.360 nan 0.000 0.505 498 I N 1.605 122.231 120.570 0.093 0.000 2.396 498 I HA 0.048 4.244 4.170 0.043 0.000 0.292 498 I C 0.436 176.657 176.117 0.174 0.000 0.999 498 I CA -0.466 60.916 61.300 0.137 0.000 1.310 498 I CB 1.200 39.295 38.000 0.160 0.000 1.404 498 I HN -0.277 nan 8.210 nan 0.000 0.496 499 T N 4.660 119.287 114.554 0.122 0.000 2.656 499 T HA -0.064 4.312 4.350 0.043 0.000 0.258 499 T C 1.031 175.724 174.700 -0.012 0.000 1.020 499 T CA 1.135 63.269 62.100 0.057 0.000 1.191 499 T CB -0.014 68.880 68.868 0.044 0.000 1.004 499 T HN 1.077 nan 8.240 nan 0.000 0.498 500 S N 1.562 117.200 115.700 -0.105 0.000 2.105 500 S HA -0.214 4.281 4.470 0.043 0.000 0.242 500 S C 0.186 174.559 174.600 -0.379 0.000 1.128 500 S CA 0.813 58.843 58.200 -0.285 0.000 1.482 500 S CB -2.106 60.830 63.200 -0.439 0.000 1.865 500 S HN 0.692 nan 8.310 nan 0.000 0.577 501 Y N 2.046 122.344 120.300 -0.004 0.000 2.392 501 Y HA 0.795 5.372 4.550 0.044 0.000 0.323 501 Y C 1.406 177.302 175.900 -0.007 0.000 1.291 501 Y CA 0.054 58.150 58.100 -0.006 0.000 1.345 501 Y CB 1.185 39.640 38.460 -0.009 0.000 1.320 501 Y HN 0.302 nan 8.280 nan 0.000 0.518 502 S N 0.000 115.805 115.700 0.175 0.000 2.498 502 S HA 0.000 4.496 4.470 0.043 0.000 0.327 502 S CA 0.000 58.252 58.200 0.086 0.000 1.107 502 S CB 0.000 63.233 63.200 0.056 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517