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 2bfg_1_F 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 TWLFEVWNAP 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 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.853 174.900 -0.079 0.000 0.946 2 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 3 V N -0.122 119.743 119.914 -0.081 0.000 2.649 3 V HA 0.771 4.891 4.120 0.000 0.000 0.292 3 V C 0.186 176.193 176.094 -0.144 0.000 1.055 3 V CA -0.822 61.417 62.300 -0.101 0.000 1.023 3 V CB 1.407 33.178 31.823 -0.087 0.000 0.992 3 V HN 0.717 nan 8.190 nan 0.000 0.480 4 V N 3.887 123.682 119.914 -0.198 0.000 2.555 4 V HA 0.324 4.444 4.120 0.000 0.000 0.283 4 V C -0.439 175.467 176.094 -0.314 0.000 1.020 4 V CA -0.601 61.484 62.300 -0.358 0.000 0.883 4 V CB 1.343 32.861 31.823 -0.507 0.000 1.030 4 V HN 0.942 nan 8.190 nan 0.000 0.448 5 N N 3.412 121.958 118.700 -0.256 0.000 2.415 5 N HA 0.267 5.007 4.740 0.000 0.000 0.246 5 N C -0.224 175.167 175.510 -0.199 0.000 1.078 5 N CA -0.104 52.844 53.050 -0.170 0.000 0.942 5 N CB 2.166 40.596 38.487 -0.096 0.000 1.140 5 N HN 0.405 nan 8.380 nan 0.000 0.501 6 V N 4.860 124.670 119.914 -0.173 0.000 2.508 6 V HA 0.150 4.270 4.120 0.000 0.000 0.281 6 V C -1.793 174.269 176.094 -0.054 0.000 1.041 6 V CA -1.283 60.942 62.300 -0.125 0.000 1.016 6 V CB 0.663 32.423 31.823 -0.105 0.000 0.984 6 V HN 0.466 nan 8.190 nan 0.000 0.478 7 P HA 0.172 nan 4.420 nan 0.000 0.271 7 P C 0.705 178.006 177.300 0.002 0.000 1.216 7 P CA -0.135 62.968 63.100 0.005 0.000 0.776 7 P CB 0.680 32.400 31.700 0.033 0.000 0.881 8 S N 0.764 116.463 115.700 -0.003 0.000 2.428 8 S HA -0.029 4.441 4.470 0.000 0.000 0.230 8 S C 0.700 175.304 174.600 0.006 0.000 1.014 8 S CA 0.739 58.937 58.200 -0.004 0.000 0.957 8 S CB -0.496 62.700 63.200 -0.007 0.000 0.784 8 S HN 0.472 nan 8.310 nan 0.000 0.499 9 N N 0.644 119.352 118.700 0.013 0.000 2.292 9 N HA 0.608 5.348 4.740 0.000 0.000 0.303 9 N C -0.652 174.875 175.510 0.029 0.000 1.140 9 N CA -0.384 52.678 53.050 0.020 0.000 0.788 9 N CB 1.935 40.432 38.487 0.018 0.000 1.361 9 N HN 0.289 nan 8.380 nan 0.000 0.489 10 G N -0.008 108.812 108.800 0.033 0.000 2.590 10 G HA2 0.313 4.273 3.960 0.000 0.000 0.310 10 G HA3 0.313 4.273 3.960 0.000 0.000 0.310 10 G C 0.705 175.628 174.900 0.039 0.000 1.347 10 G CA -0.326 44.798 45.100 0.040 0.000 0.963 10 G HN 0.411 nan 8.290 nan 0.000 0.494 11 R N 0.991 121.513 120.500 0.037 0.000 2.062 11 R HA 0.004 4.344 4.340 0.000 0.000 0.231 11 R C 0.907 177.230 176.300 0.039 0.000 1.136 11 R CA 1.363 57.483 56.100 0.034 0.000 0.948 11 R CB -0.154 30.164 30.300 0.029 0.000 0.845 11 R HN 0.532 nan 8.270 nan 0.000 0.430 12 E N 1.144 121.371 120.200 0.045 0.000 2.280 12 E HA 0.201 4.551 4.350 0.000 0.000 0.261 12 E C -0.501 176.145 176.600 0.077 0.000 1.088 12 E CA -0.600 55.833 56.400 0.054 0.000 0.915 12 E CB 0.808 30.540 29.700 0.053 0.000 1.141 12 E HN 0.170 nan 8.360 nan 0.000 0.433 13 K N 0.869 121.322 120.400 0.087 0.000 2.110 13 K HA 0.313 4.633 4.320 0.000 0.000 0.263 13 K C -0.186 176.529 176.600 0.193 0.000 0.975 13 K CA -0.772 55.589 56.287 0.122 0.000 0.895 13 K CB 0.950 33.503 32.500 0.089 0.000 1.060 13 K HN 0.337 nan 8.250 nan 0.000 0.448 14 F N 3.028 123.025 119.950 0.078 0.000 2.445 14 F HA 0.141 4.668 4.527 0.000 0.000 0.359 14 F C 0.166 176.066 175.800 0.166 0.000 1.101 14 F CA -0.336 57.736 58.000 0.118 0.000 1.177 14 F CB 0.387 39.458 39.000 0.119 0.000 1.110 14 F HN 0.321 nan 8.300 nan 0.000 0.522 15 K N 5.246 125.441 120.400 -0.342 0.000 2.107 15 K HA 0.207 4.527 4.320 0.000 0.000 0.251 15 K C 0.409 176.766 176.600 -0.405 0.000 1.012 15 K CA -0.594 55.536 56.287 -0.262 0.000 0.920 15 K CB 0.908 33.335 32.500 -0.122 0.000 1.033 15 K HN 0.575 nan 8.250 nan 0.000 0.478 16 K N 1.337 121.626 120.400 -0.184 0.000 2.469 16 K HA 0.033 4.353 4.320 0.000 0.000 0.201 16 K C 0.404 176.818 176.600 -0.311 0.000 1.028 16 K CA -0.035 56.115 56.287 -0.229 0.000 1.170 16 K CB 0.055 32.462 32.500 -0.155 0.000 0.874 16 K HN 0.409 nan 8.250 nan 0.000 0.507 17 N N 1.115 119.735 118.700 -0.133 0.000 2.272 17 N HA -0.204 4.536 4.740 0.000 0.000 0.185 17 N C 1.214 176.609 175.510 -0.190 0.000 1.014 17 N CA 1.036 54.056 53.050 -0.050 0.000 0.870 17 N CB -0.178 38.377 38.487 0.113 0.000 0.975 17 N HN 0.507 nan 8.380 nan 0.000 0.433 18 W N 1.892 123.042 121.300 -0.251 0.000 2.468 18 W HA -0.033 4.627 4.660 0.000 0.000 0.262 18 W C 0.663 177.066 176.519 -0.194 0.000 1.241 18 W CA 0.818 57.829 57.345 -0.557 0.000 1.232 18 W CB -0.435 28.939 29.460 -0.142 0.000 1.124 18 W HN 0.224 nan 8.180 nan 0.000 0.597 19 K N -0.763 119.137 120.400 -0.834 0.000 2.536 19 K HA 0.064 4.384 4.320 0.000 0.000 0.203 19 K C 1.143 177.632 176.600 -0.186 0.000 1.063 19 K CA -0.538 55.334 56.287 -0.691 0.000 1.063 19 K CB -1.020 30.382 32.500 -1.829 0.000 0.843 19 K HN -0.075 nan 8.250 nan 0.000 0.521 20 F N 1.520 121.337 119.950 -0.222 0.000 2.126 20 F HA -0.042 4.485 4.527 0.000 0.000 0.299 20 F C 0.618 176.489 175.800 0.117 0.000 1.096 20 F CA 0.838 58.813 58.000 -0.042 0.000 1.255 20 F CB 0.238 39.212 39.000 -0.042 0.000 0.997 20 F HN 0.235 nan 8.300 nan 0.000 0.479 21 C N 0.047 119.466 119.300 0.198 0.000 2.994 21 C HA 0.740 5.200 4.460 0.000 0.000 0.305 21 C C -1.008 173.861 174.990 -0.202 0.000 1.251 21 C CA -0.880 58.151 59.018 0.020 0.000 1.478 21 C CB 0.888 28.704 27.740 0.127 0.000 1.922 21 C HN 0.051 nan 8.230 nan 0.000 0.472 22 V N 3.515 123.120 119.914 -0.516 0.000 2.925 22 V HA 0.871 4.991 4.120 0.000 0.000 0.311 22 V C 0.455 176.297 176.094 -0.421 0.000 1.104 22 V CA 0.524 62.367 62.300 -0.761 0.000 0.954 22 V CB 2.107 32.884 31.823 -1.745 0.000 1.022 22 V HN 1.274 nan 8.190 nan 0.000 0.427 23 G N 1.993 110.640 108.800 -0.256 0.000 2.539 23 G HA2 0.548 4.508 3.960 0.000 0.000 0.258 23 G HA3 0.548 4.508 3.960 0.000 0.000 0.258 23 G C -0.321 174.417 174.900 -0.270 0.000 1.202 23 G CA 0.324 45.345 45.100 -0.133 0.000 0.851 23 G HN 1.034 nan 8.290 nan 0.000 0.556 24 T N -0.879 113.451 114.554 -0.372 0.000 2.900 24 T HA 0.609 4.959 4.350 0.000 0.000 0.303 24 T C 0.656 175.188 174.700 -0.280 0.000 1.142 24 T CA 0.336 62.346 62.100 -0.149 0.000 1.007 24 T CB 1.074 70.032 68.868 0.150 0.000 1.156 24 T HN 1.051 nan 8.240 nan 0.000 0.490 25 G N 2.532 111.335 108.800 0.005 0.000 2.720 25 G HA2 0.318 4.278 3.960 0.000 0.000 0.237 25 G HA3 0.318 4.278 3.960 0.000 0.000 0.237 25 G C 0.308 175.189 174.900 -0.032 0.000 1.239 25 G CA -0.385 44.683 45.100 -0.054 0.000 0.847 25 G HN 1.105 nan 8.290 nan 0.000 0.593 26 R N 0.443 120.822 120.500 -0.202 0.000 2.740 26 R HA -0.001 4.339 4.340 0.000 0.000 0.263 26 R C 0.955 177.163 176.300 -0.154 0.000 0.997 26 R CA -0.263 55.718 56.100 -0.199 0.000 1.108 26 R CB 0.255 30.105 30.300 -0.749 0.000 0.969 26 R HN 0.386 nan 8.270 nan 0.000 0.431 27 L N 2.128 123.295 121.223 -0.094 0.000 2.093 27 L HA -0.087 4.253 4.340 0.000 0.000 0.208 27 L C 2.570 179.298 176.870 -0.237 0.000 1.085 27 L CA 1.731 56.516 54.840 -0.091 0.000 0.755 27 L CB -1.068 40.980 42.059 -0.018 0.000 0.904 27 L HN 1.085 nan 8.230 nan 0.000 0.435 28 G N 0.608 109.264 108.800 -0.239 0.000 2.503 28 G HA2 -0.265 3.695 3.960 0.000 0.000 0.221 28 G HA3 -0.265 3.695 3.960 0.000 0.000 0.221 28 G C 1.623 176.311 174.900 -0.353 0.000 1.131 28 G CA 0.567 45.501 45.100 -0.278 0.000 0.756 28 G HN 0.281 nan 8.290 nan 0.000 0.572 29 L N 0.659 121.678 121.223 -0.339 0.000 2.362 29 L HA -0.008 4.332 4.340 0.000 0.000 0.219 29 L C 3.180 179.711 176.870 -0.566 0.000 1.134 29 L CA 0.535 55.199 54.840 -0.293 0.000 0.807 29 L CB -0.286 41.698 42.059 -0.124 0.000 0.927 29 L HN 0.329 nan 8.230 nan 0.000 0.447 30 A N -0.038 122.216 122.820 -0.943 0.000 2.225 30 A HA -0.085 4.235 4.320 0.000 0.000 0.215 30 A C 2.076 179.244 177.584 -0.693 0.000 1.164 30 A CA 0.892 52.051 52.037 -1.464 0.000 0.710 30 A CB -0.483 17.919 19.000 -0.997 0.000 0.780 30 A HN 0.442 nan 8.150 nan 0.000 0.473 31 L N -0.914 120.010 121.223 -0.498 0.000 2.478 31 L HA -0.019 4.321 4.340 0.000 0.000 0.223 31 L C 0.918 177.649 176.870 -0.231 0.000 1.140 31 L CA 0.158 54.782 54.840 -0.360 0.000 0.842 31 L CB -0.268 41.516 42.059 -0.458 0.000 0.953 31 L HN 0.421 nan 8.230 nan 0.000 0.452 32 Q N 0.756 120.438 119.800 -0.197 0.000 2.296 32 Q HA 0.011 4.351 4.340 0.000 0.000 0.262 32 Q C 0.985 176.991 176.000 0.011 0.000 0.981 32 Q CA -0.209 55.549 55.803 -0.075 0.000 0.905 32 Q CB 1.325 30.039 28.738 -0.039 0.000 1.186 32 Q HN 0.026 nan 8.270 nan 0.000 0.399 33 K N 2.646 123.051 120.400 0.008 0.000 2.077 33 K HA -0.310 4.010 4.320 0.000 0.000 0.213 33 K C 1.479 178.137 176.600 0.096 0.000 1.051 33 K CA 2.092 58.408 56.287 0.047 0.000 0.929 33 K CB 0.212 32.728 32.500 0.028 0.000 0.715 33 K HN 0.593 nan 8.250 nan 0.000 0.451 34 E N -0.271 119.967 120.200 0.063 0.000 2.051 34 E HA -0.203 4.147 4.350 0.000 0.000 0.192 34 E C 1.973 178.653 176.600 0.134 0.000 0.991 34 E CA 1.564 58.007 56.400 0.072 0.000 0.799 34 E CB -0.527 29.128 29.700 -0.075 0.000 0.748 34 E HN 0.431 nan 8.360 nan 0.000 0.449 35 Y N 0.361 120.618 120.300 -0.071 0.000 2.114 35 Y HA -0.234 4.316 4.550 0.000 0.000 0.282 35 Y C 1.915 177.936 175.900 0.201 0.000 1.165 35 Y CA 1.880 59.979 58.100 -0.001 0.000 1.148 35 Y CB -0.068 38.404 38.460 0.019 0.000 0.972 35 Y HN 0.063 nan 8.280 nan 0.000 0.504 36 L N -0.273 121.225 121.223 0.458 0.000 2.217 36 L HA -0.184 4.156 4.340 0.000 0.000 0.211 36 L C 1.906 178.922 176.870 0.243 0.000 1.107 36 L CA 0.976 56.025 54.840 0.348 0.000 0.783 36 L CB -0.545 41.638 42.059 0.207 0.000 0.919 36 L HN 0.229 nan 8.230 nan 0.000 0.442 37 D N -0.589 119.947 120.400 0.228 0.000 2.123 37 D HA -0.200 4.440 4.640 0.000 0.000 0.196 37 D C 2.112 178.478 176.300 0.110 0.000 0.992 37 D CA 1.322 55.408 54.000 0.144 0.000 0.833 37 D CB -0.202 40.673 40.800 0.126 0.000 0.954 37 D HN 0.424 nan 8.370 nan 0.000 0.455 38 H N -0.160 118.948 119.070 0.064 0.000 2.389 38 H HA 0.011 4.567 4.556 0.000 0.000 0.299 38 H C 2.373 177.835 175.328 0.223 0.000 1.081 38 H CA 0.384 56.468 56.048 0.061 0.000 1.345 38 H CB 0.140 29.835 29.762 -0.111 0.000 1.393 38 H HN 0.131 nan 8.280 nan 0.000 0.520 39 L N 0.916 122.368 121.223 0.381 0.000 2.072 39 L HA -0.159 4.181 4.340 0.000 0.000 0.205 39 L C 2.683 179.599 176.870 0.078 0.000 1.079 39 L CA 1.012 55.928 54.840 0.126 0.000 0.752 39 L CB -0.157 41.889 42.059 -0.022 0.000 0.906 39 L HN 0.142 nan 8.230 nan 0.000 0.436 40 K N -0.162 120.295 120.400 0.095 0.000 2.020 40 K HA -0.292 4.028 4.320 0.000 0.000 0.212 40 K C 2.109 178.749 176.600 0.067 0.000 1.050 40 K CA 2.050 58.374 56.287 0.061 0.000 0.929 40 K CB -0.275 32.259 32.500 0.058 0.000 0.714 40 K HN 0.131 nan 8.250 nan 0.000 0.443 41 L N 1.041 122.308 121.223 0.072 0.000 1.971 41 L HA -0.178 4.162 4.340 0.000 0.000 0.215 41 L C 2.120 179.114 176.870 0.208 0.000 1.072 41 L CA 1.622 56.517 54.840 0.092 0.000 0.758 41 L CB -0.840 41.205 42.059 -0.022 0.000 0.889 41 L HN 0.081 nan 8.230 nan 0.000 0.433 42 V N -0.176 119.892 119.914 0.256 0.000 2.324 42 V HA -0.301 3.819 4.120 0.000 0.000 0.250 42 V C 2.648 178.810 176.094 0.113 0.000 1.060 42 V CA 1.919 64.392 62.300 0.289 0.000 1.042 42 V CB -0.623 31.399 31.823 0.332 0.000 0.650 42 V HN 0.590 nan 8.190 nan 0.000 0.450 43 Q N -0.886 118.947 119.800 0.055 0.000 2.331 43 Q HA -0.072 4.268 4.340 0.000 0.000 0.203 43 Q C 2.117 178.103 176.000 -0.022 0.000 0.944 43 Q CA 0.803 56.594 55.803 -0.019 0.000 0.892 43 Q CB 0.060 28.768 28.738 -0.049 0.000 0.983 43 Q HN 0.716 nan 8.270 nan 0.000 0.482 44 E N -0.010 120.203 120.200 0.021 0.000 2.122 44 E HA -0.071 4.279 4.350 0.000 0.000 0.190 44 E C 1.531 178.149 176.600 0.029 0.000 0.977 44 E CA 0.542 56.957 56.400 0.025 0.000 0.820 44 E CB 0.367 30.095 29.700 0.046 0.000 0.770 44 E HN 0.023 nan 8.360 nan 0.000 0.462 45 K N -0.062 120.366 120.400 0.046 0.000 2.308 45 K HA 0.216 4.536 4.320 0.000 0.000 0.197 45 K C 0.658 177.211 176.600 -0.079 0.000 1.049 45 K CA 0.417 56.717 56.287 0.021 0.000 0.991 45 K CB 0.769 33.334 32.500 0.108 0.000 0.836 45 K HN 0.078 nan 8.250 nan 0.000 0.500 46 I N -0.025 120.457 120.570 -0.147 0.000 2.498 46 I HA 0.288 4.458 4.170 0.000 0.000 0.290 46 I C 0.131 176.026 176.117 -0.371 0.000 1.032 46 I CA -0.979 60.158 61.300 -0.271 0.000 1.073 46 I CB 2.297 40.021 38.000 -0.462 0.000 1.251 46 I HN -0.096 nan 8.210 nan 0.000 0.426 47 G N 6.044 114.604 108.800 -0.399 0.000 3.286 47 G HA2 0.439 4.399 3.960 0.000 0.000 0.303 47 G HA3 0.439 4.399 3.960 0.000 0.000 0.303 47 G C -0.411 174.209 174.900 -0.467 0.000 0.974 47 G CA -0.232 44.657 45.100 -0.353 0.000 1.635 47 G HN 0.342 nan 8.290 nan 0.000 0.535 48 F N 0.150 119.930 119.950 -0.282 0.000 2.471 48 F HA 0.263 4.790 4.527 0.000 0.000 0.353 48 F C 1.803 177.358 175.800 -0.407 0.000 1.113 48 F CA -0.234 57.558 58.000 -0.347 0.000 1.262 48 F CB 1.433 40.226 39.000 -0.345 0.000 1.146 48 F HN 0.270 nan 8.300 nan 0.000 0.578 49 R N 1.209 121.545 120.500 -0.275 0.000 2.189 49 R HA 0.117 4.457 4.340 0.000 0.000 0.203 49 R C -0.805 174.926 176.300 -0.949 0.000 1.012 49 R CA 0.577 56.320 56.100 -0.595 0.000 1.015 49 R CB 0.236 30.150 30.300 -0.644 0.000 0.938 49 R HN 0.535 nan 8.270 nan 0.000 0.472 50 Y N -0.943 119.055 120.300 -0.504 0.000 2.581 50 Y HA 0.501 5.051 4.550 0.000 0.000 0.345 50 Y C -0.795 174.806 175.900 -0.497 0.000 1.036 50 Y CA -1.097 56.680 58.100 -0.539 0.000 1.042 50 Y CB 2.070 40.180 38.460 -0.582 0.000 1.289 50 Y HN -0.196 nan 8.280 nan 0.000 0.471 51 I N 2.376 122.730 120.570 -0.360 0.000 2.534 51 I HA 0.494 4.664 4.170 0.000 0.000 0.288 51 I C -1.414 174.527 176.117 -0.294 0.000 1.077 51 I CA -0.736 60.276 61.300 -0.480 0.000 1.051 51 I CB 1.091 38.572 38.000 -0.865 0.000 1.234 51 I HN 0.543 nan 8.210 nan 0.000 0.425 52 R N 5.624 125.999 120.500 -0.209 0.000 2.480 52 R HA 0.816 5.156 4.340 0.000 0.000 0.306 52 R C -1.201 175.101 176.300 0.003 0.000 0.958 52 R CA -0.548 55.481 56.100 -0.118 0.000 0.861 52 R CB 1.828 31.970 30.300 -0.263 0.000 1.171 52 R HN 0.854 nan 8.270 nan 0.000 0.445 53 G N 2.277 111.098 108.800 0.035 0.000 2.684 53 G HA2 0.350 4.310 3.960 0.000 0.000 0.290 53 G HA3 0.350 4.310 3.960 0.000 0.000 0.290 53 G C -1.384 173.590 174.900 0.123 0.000 1.425 53 G CA -0.525 44.647 45.100 0.121 0.000 0.822 53 G HN 0.537 nan 8.290 nan 0.000 0.482 54 H N -0.788 118.449 119.070 0.278 0.000 2.546 54 H HA 0.479 5.035 4.556 0.000 0.000 0.365 54 H C 1.375 176.789 175.328 0.144 0.000 1.220 54 H CA 0.725 56.907 56.048 0.223 0.000 1.386 54 H CB 1.343 31.460 29.762 0.592 0.000 1.510 54 H HN 1.467 nan 8.280 nan 0.000 0.591 55 G N 1.314 110.297 108.800 0.306 0.000 2.198 55 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 55 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 55 G C 1.127 176.141 174.900 0.189 0.000 1.042 55 G CA 0.618 45.895 45.100 0.295 0.000 0.791 55 G HN 0.572 nan 8.290 nan 0.000 0.502 56 L N -0.407 120.935 121.223 0.197 0.000 2.012 56 L HA 0.131 4.471 4.340 0.000 0.000 0.210 56 L C 2.256 179.293 176.870 0.278 0.000 1.073 56 L CA 2.492 57.470 54.840 0.229 0.000 0.748 56 L CB -0.289 41.923 42.059 0.256 0.000 0.891 56 L HN 0.391 nan 8.230 nan 0.000 0.431 57 L N -0.632 120.785 121.223 0.323 0.000 2.653 57 L HA 0.202 4.542 4.340 0.000 0.000 0.231 57 L C 0.725 177.817 176.870 0.370 0.000 1.153 57 L CA -0.391 54.657 54.840 0.347 0.000 0.933 57 L CB -0.330 41.963 42.059 0.391 0.000 1.175 57 L HN 0.088 nan 8.230 nan 0.000 0.473 58 S N -0.506 115.414 115.700 0.367 0.000 2.652 58 S HA 0.124 4.594 4.470 0.000 0.000 0.270 58 S C 0.698 175.479 174.600 0.302 0.000 1.243 58 S CA -0.672 57.774 58.200 0.409 0.000 0.999 58 S CB 1.281 64.823 63.200 0.570 0.000 0.973 58 S HN 0.170 nan 8.310 nan 0.000 0.544 59 D N 1.201 121.775 120.400 0.290 0.000 2.347 59 D HA -0.086 4.554 4.640 0.000 0.000 0.215 59 D C 1.456 177.864 176.300 0.180 0.000 0.976 59 D CA 0.506 54.639 54.000 0.222 0.000 0.884 59 D CB -0.067 40.855 40.800 0.202 0.000 0.915 59 D HN 0.658 nan 8.370 nan 0.000 0.526 60 D N 0.779 121.279 120.400 0.167 0.000 2.149 60 D HA -0.115 4.525 4.640 0.000 0.000 0.201 60 D C 2.039 178.477 176.300 0.230 0.000 0.972 60 D CA 0.495 54.583 54.000 0.147 0.000 0.835 60 D CB -0.448 40.379 40.800 0.046 0.000 0.966 60 D HN 0.046 nan 8.370 nan 0.000 0.476 61 V N 0.799 120.826 119.914 0.188 0.000 2.407 61 V HA -0.021 4.099 4.120 0.000 0.000 0.248 61 V C 2.193 178.437 176.094 0.250 0.000 1.055 61 V CA 1.807 64.264 62.300 0.261 0.000 1.049 61 V CB -1.157 30.778 31.823 0.185 0.000 0.662 61 V HN 0.631 nan 8.190 nan 0.000 0.455 62 G N -0.757 108.146 108.800 0.172 0.000 2.143 62 G HA2 -0.290 3.670 3.960 0.000 0.000 0.249 62 G HA3 -0.290 3.670 3.960 0.000 0.000 0.249 62 G C 0.633 175.555 174.900 0.038 0.000 0.981 62 G CA 0.535 45.685 45.100 0.083 0.000 0.665 62 G HN 0.441 nan 8.290 nan 0.000 0.528 63 I N -0.962 119.653 120.570 0.075 0.000 2.099 63 I HA -0.052 4.118 4.170 0.000 0.000 0.239 63 I C 1.542 177.681 176.117 0.036 0.000 1.066 63 I CA 1.168 62.456 61.300 -0.019 0.000 1.324 63 I CB -0.125 37.917 38.000 0.070 0.000 1.037 63 I HN 0.292 nan 8.210 nan 0.000 0.401 64 Y N 3.426 123.759 120.300 0.054 0.000 2.452 64 Y HA 0.323 4.873 4.550 0.000 0.000 0.348 64 Y C 0.151 176.078 175.900 0.045 0.000 0.985 64 Y CA -0.495 57.642 58.100 0.062 0.000 1.214 64 Y CB 0.025 38.567 38.460 0.136 0.000 1.136 64 Y HN -0.005 nan 8.280 nan 0.000 0.523 65 R N 4.168 124.423 120.500 -0.408 0.000 2.912 65 R HA 0.569 4.909 4.340 0.000 0.000 0.262 65 R C -1.100 174.893 176.300 -0.513 0.000 1.057 65 R CA -1.058 54.860 56.100 -0.304 0.000 0.981 65 R CB 2.051 32.303 30.300 -0.080 0.000 1.201 65 R HN 0.743 nan 8.270 nan 0.000 0.484 66 E N 0.085 120.120 120.200 -0.274 0.000 2.352 66 E HA 0.476 4.826 4.350 0.000 0.000 0.280 66 E C -1.414 175.110 176.600 -0.126 0.000 0.930 66 E CA -0.791 55.485 56.400 -0.207 0.000 0.765 66 E CB 2.781 32.404 29.700 -0.129 0.000 1.219 66 E HN 0.168 nan 8.360 nan 0.000 0.434 67 V N 2.200 122.044 119.914 -0.116 0.000 5.633 67 V HA -0.099 4.021 4.120 0.000 0.000 0.246 67 V C -0.788 175.247 176.094 -0.099 0.000 0.993 67 V CA -0.318 61.899 62.300 -0.139 0.000 1.525 67 V CB 0.627 32.346 31.823 -0.173 0.000 0.128 67 V HN 0.750 nan 8.190 nan 0.000 0.433 68 E N 3.762 123.912 120.200 -0.084 0.000 2.351 68 E HA 0.512 4.862 4.350 0.000 0.000 0.266 68 E C -0.746 175.816 176.600 -0.064 0.000 1.031 68 E CA 0.097 56.460 56.400 -0.061 0.000 0.911 68 E CB 0.876 30.546 29.700 -0.051 0.000 0.986 68 E HN 0.607 nan 8.360 nan 0.000 0.446 69 I N 4.912 125.453 120.570 -0.049 0.000 2.586 69 I HA 0.067 4.237 4.170 0.000 0.000 0.288 69 I C -0.183 175.917 176.117 -0.028 0.000 1.147 69 I CA -0.306 60.969 61.300 -0.042 0.000 1.047 69 I CB 1.693 39.666 38.000 -0.044 0.000 1.244 69 I HN 0.685 nan 8.210 nan 0.000 0.429 70 D N 3.951 124.336 120.400 -0.025 0.000 4.438 70 D HA -0.242 4.398 4.640 0.000 0.000 0.158 70 D C 1.245 177.535 176.300 -0.017 0.000 0.686 70 D CA 2.249 56.238 54.000 -0.017 0.000 1.183 70 D CB -1.031 39.762 40.800 -0.012 0.000 0.623 70 D HN 0.774 nan 8.370 nan 0.000 0.521 71 G N 0.604 109.396 108.800 -0.013 0.000 3.274 71 G HA2 0.335 4.295 3.960 0.000 0.000 0.250 71 G HA3 0.335 4.295 3.960 0.000 0.000 0.250 71 G C -0.061 174.833 174.900 -0.010 0.000 1.024 71 G CA 0.516 45.609 45.100 -0.011 0.000 0.840 71 G HN 0.393 nan 8.290 nan 0.000 0.522 72 E N 0.448 120.640 120.200 -0.012 0.000 2.244 72 E HA 0.512 4.862 4.350 0.000 0.000 0.266 72 E C -0.279 176.311 176.600 -0.017 0.000 0.914 72 E CA -0.995 55.400 56.400 -0.009 0.000 0.794 72 E CB 0.993 30.691 29.700 -0.003 0.000 1.210 72 E HN -0.177 nan 8.360 nan 0.000 0.414 73 M N 3.211 122.804 119.600 -0.011 0.000 2.341 73 M HA 0.221 4.701 4.480 0.000 0.000 0.336 73 M C -0.588 175.699 176.300 -0.022 0.000 1.489 73 M CA 0.371 55.660 55.300 -0.019 0.000 1.278 73 M CB -0.576 32.023 32.600 -0.000 0.000 1.657 73 M HN 0.323 nan 8.290 nan 0.000 0.455 74 K N 4.884 125.256 120.400 -0.047 0.000 2.130 74 K HA 0.515 4.835 4.320 0.000 0.000 0.268 74 K C -2.198 174.323 176.600 -0.132 0.000 0.983 74 K CA -1.512 54.740 56.287 -0.058 0.000 0.893 74 K CB 1.153 33.626 32.500 -0.045 0.000 1.066 74 K HN 0.298 nan 8.250 nan 0.000 0.450 75 P HA 0.048 nan 4.420 nan 0.000 0.271 75 P C -1.168 175.829 177.300 -0.505 0.000 1.218 75 P CA -0.009 62.822 63.100 -0.448 0.000 0.780 75 P CB 0.410 31.866 31.700 -0.406 0.000 0.901 76 F N 2.607 122.051 119.950 -0.844 0.000 2.561 76 F HA 0.460 4.987 4.527 0.000 0.000 0.313 76 F C -1.488 173.831 175.800 -0.803 0.000 1.126 76 F CA -0.947 56.635 58.000 -0.698 0.000 0.918 76 F CB 1.440 40.193 39.000 -0.412 0.000 1.199 76 F HN 0.186 nan 8.300 nan 0.000 0.444 77 Y N 4.508 124.150 120.300 -1.096 0.000 2.342 77 Y HA 0.330 4.880 4.550 0.000 0.000 0.338 77 Y C -0.016 175.013 175.900 -1.452 0.000 0.965 77 Y CA -0.852 56.615 58.100 -1.054 0.000 1.159 77 Y CB 1.040 38.969 38.460 -0.885 0.000 1.157 77 Y HN 0.505 nan 8.280 nan 0.000 0.486 78 N N 3.909 122.115 118.700 -0.823 0.000 2.501 78 N HA 0.198 4.938 4.740 0.000 0.000 0.245 78 N C -0.679 174.524 175.510 -0.512 0.000 0.974 78 N CA -0.389 52.357 53.050 -0.508 0.000 0.941 78 N CB 0.281 38.724 38.487 -0.074 0.000 1.122 78 N HN 0.598 nan 8.380 nan 0.000 0.507 79 F N 0.957 120.802 119.950 -0.175 0.000 2.765 79 F HA 0.104 4.631 4.527 0.000 0.000 0.302 79 F C 2.096 177.905 175.800 0.014 0.000 1.111 79 F CA -0.164 57.754 58.000 -0.136 0.000 1.359 79 F CB 0.340 39.035 39.000 -0.510 0.000 1.097 79 F HN 0.344 nan 8.300 nan 0.000 0.577 80 T N -0.285 114.323 114.554 0.091 0.000 2.653 80 T HA -0.264 4.086 4.350 0.000 0.000 0.268 80 T C 1.557 176.389 174.700 0.219 0.000 1.035 80 T CA 1.850 64.002 62.100 0.086 0.000 1.154 80 T CB -0.336 68.482 68.868 -0.083 0.000 0.862 80 T HN 0.222 nan 8.240 nan 0.000 0.441 81 Y N 0.839 121.193 120.300 0.091 0.000 2.269 81 Y HA 0.140 4.690 4.550 0.000 0.000 0.294 81 Y C 2.204 178.144 175.900 0.068 0.000 1.120 81 Y CA -0.608 57.525 58.100 0.054 0.000 1.159 81 Y CB -0.910 37.563 38.460 0.022 0.000 1.024 81 Y HN 0.267 nan 8.280 nan 0.000 0.532 82 I N -1.281 119.476 120.570 0.311 0.000 2.614 82 I HA -0.115 4.055 4.170 0.000 0.000 0.258 82 I C 1.569 177.876 176.117 0.316 0.000 1.189 82 I CA 0.777 62.247 61.300 0.283 0.000 1.462 82 I CB -1.001 37.273 38.000 0.457 0.000 1.092 82 I HN -0.106 nan 8.210 nan 0.000 0.442 83 D N 1.260 121.879 120.400 0.364 0.000 2.097 83 D HA -0.160 4.480 4.640 0.000 0.000 0.195 83 D C 2.316 178.746 176.300 0.217 0.000 0.989 83 D CA 1.190 55.395 54.000 0.342 0.000 0.827 83 D CB -0.252 40.734 40.800 0.310 0.000 0.966 83 D HN 0.352 nan 8.370 nan 0.000 0.456 84 R N 0.197 120.790 120.500 0.156 0.000 2.092 84 R HA -0.039 4.301 4.340 0.000 0.000 0.231 84 R C 2.326 178.590 176.300 -0.059 0.000 1.119 84 R CA 0.723 56.861 56.100 0.064 0.000 0.970 84 R CB -0.213 30.126 30.300 0.066 0.000 0.864 84 R HN 0.186 nan 8.270 nan 0.000 0.440 85 I N 0.019 120.509 120.570 -0.133 0.000 2.202 85 I HA -0.237 3.933 4.170 0.000 0.000 0.242 85 I C 2.194 177.931 176.117 -0.632 0.000 1.091 85 I CA 0.938 61.977 61.300 -0.435 0.000 1.368 85 I CB -0.095 37.634 38.000 -0.453 0.000 1.058 85 I HN -0.007 nan 8.210 nan 0.000 0.410 86 V N 0.543 120.249 119.914 -0.347 0.000 2.548 86 V HA -0.249 3.871 4.120 0.000 0.000 0.249 86 V C 1.938 177.936 176.094 -0.160 0.000 1.055 86 V CA 1.744 63.838 62.300 -0.344 0.000 1.065 86 V CB -0.681 31.016 31.823 -0.210 0.000 0.681 86 V HN 0.368 nan 8.190 nan 0.000 0.462 87 D N 0.517 120.946 120.400 0.048 0.000 2.117 87 D HA -0.150 4.490 4.640 0.000 0.000 0.197 87 D C 2.435 178.746 176.300 0.017 0.000 0.987 87 D CA 1.849 55.914 54.000 0.109 0.000 0.829 87 D CB -0.284 40.594 40.800 0.131 0.000 0.961 87 D HN 0.574 nan 8.370 nan 0.000 0.460 88 S N -0.582 115.088 115.700 -0.049 0.000 2.428 88 S HA -0.161 4.309 4.470 0.000 0.000 0.230 88 S C 1.971 176.616 174.600 0.076 0.000 1.014 88 S CA 0.461 58.653 58.200 -0.013 0.000 0.957 88 S CB -0.473 62.697 63.200 -0.050 0.000 0.784 88 S HN 0.145 nan 8.310 nan 0.000 0.499 89 Y N 2.200 122.418 120.300 -0.135 0.000 2.109 89 Y HA 0.154 4.704 4.550 0.000 0.000 0.285 89 Y C 2.396 178.167 175.900 -0.215 0.000 1.131 89 Y CA 0.241 58.214 58.100 -0.213 0.000 1.121 89 Y CB -1.105 37.159 38.460 -0.327 0.000 0.987 89 Y HN 0.245 nan 8.280 nan 0.000 0.495 90 L N -0.725 120.475 121.223 -0.038 0.000 2.191 90 L HA -0.171 4.169 4.340 0.000 0.000 0.212 90 L C 2.523 179.371 176.870 -0.036 0.000 1.103 90 L CA 0.989 55.782 54.840 -0.079 0.000 0.769 90 L CB -0.899 41.118 42.059 -0.070 0.000 0.908 90 L HN 0.135 nan 8.230 nan 0.000 0.438 91 A N 0.267 123.085 122.820 -0.003 0.000 1.968 91 A HA -0.045 4.275 4.320 0.000 0.000 0.217 91 A C 1.986 179.562 177.584 -0.013 0.000 1.169 91 A CA 0.945 52.984 52.037 0.004 0.000 0.638 91 A CB -0.415 18.598 19.000 0.022 0.000 0.812 91 A HN 0.408 nan 8.150 nan 0.000 0.446 92 L N -0.080 121.130 121.223 -0.021 0.000 2.645 92 L HA 0.075 4.415 4.340 0.000 0.000 0.234 92 L C -0.154 176.654 176.870 -0.103 0.000 1.165 92 L CA -0.264 54.548 54.840 -0.047 0.000 0.944 92 L CB -0.627 41.412 42.059 -0.034 0.000 1.149 92 L HN 0.368 nan 8.230 nan 0.000 0.446 93 N N 1.170 119.802 118.700 -0.113 0.000 2.727 93 N HA -0.221 4.519 4.740 0.000 0.000 0.249 93 N C -0.359 174.998 175.510 -0.254 0.000 1.048 93 N CA 0.961 53.915 53.050 -0.161 0.000 0.714 93 N CB -1.050 37.357 38.487 -0.133 0.000 0.959 93 N HN 0.421 nan 8.380 nan 0.000 0.544 94 I N 0.022 120.414 120.570 -0.297 0.000 2.545 94 I HA 0.351 4.521 4.170 0.000 0.000 0.292 94 I C -0.334 175.470 176.117 -0.521 0.000 1.040 94 I CA -0.750 60.282 61.300 -0.446 0.000 1.068 94 I CB 1.275 38.996 38.000 -0.465 0.000 1.251 94 I HN -0.115 nan 8.210 nan 0.000 0.424 95 R N 7.097 127.163 120.500 -0.723 0.000 2.668 95 R HA 0.508 4.848 4.340 0.000 0.000 0.279 95 R C -2.672 173.189 176.300 -0.731 0.000 0.976 95 R CA -2.065 53.550 56.100 -0.808 0.000 0.978 95 R CB 1.191 30.927 30.300 -0.940 0.000 1.133 95 R HN 0.326 nan 8.270 nan 0.000 0.484 96 P HA 0.064 nan 4.420 nan 0.000 0.276 96 P C -0.568 176.408 177.300 -0.540 0.000 1.264 96 P CA 0.001 62.676 63.100 -0.708 0.000 0.769 96 P CB -0.004 31.140 31.700 -0.926 0.000 0.840 97 F N 5.104 124.803 119.950 -0.418 0.000 2.679 97 F HA 0.197 4.724 4.527 0.000 0.000 0.351 97 F C 0.782 176.367 175.800 -0.358 0.000 1.279 97 F CA -0.832 56.911 58.000 -0.427 0.000 1.227 97 F CB -0.330 38.438 39.000 -0.388 0.000 1.623 97 F HN 0.207 nan 8.300 nan 0.000 0.666 98 I N 3.534 123.964 120.570 -0.234 0.000 2.815 98 I HA -0.098 4.072 4.170 0.000 0.000 0.291 98 I C 0.361 176.461 176.117 -0.028 0.000 1.209 98 I CA 0.887 62.066 61.300 -0.202 0.000 1.431 98 I CB 0.429 38.216 38.000 -0.355 0.000 1.351 98 I HN 0.471 nan 8.210 nan 0.000 0.585 99 E N 7.384 127.566 120.200 -0.031 0.000 2.279 99 E HA 0.233 4.583 4.350 0.000 0.000 0.252 99 E C -1.240 175.409 176.600 0.081 0.000 0.894 99 E CA -0.709 55.727 56.400 0.061 0.000 0.785 99 E CB 0.787 30.517 29.700 0.048 0.000 1.237 99 E HN 0.341 nan 8.360 nan 0.000 0.418 100 F N 3.173 123.359 119.950 0.392 0.000 2.502 100 F HA 0.341 4.868 4.527 0.000 0.000 0.361 100 F C 1.212 177.297 175.800 0.476 0.000 1.157 100 F CA 0.716 58.980 58.000 0.440 0.000 1.096 100 F CB 0.650 39.969 39.000 0.532 0.000 1.141 100 F HN 0.544 nan 8.300 nan 0.000 0.579 101 G N 2.359 111.430 108.800 0.453 0.000 2.316 101 G HA2 0.320 4.280 3.960 0.000 0.000 0.296 101 G HA3 0.320 4.280 3.960 0.000 0.000 0.296 101 G C -1.237 173.672 174.900 0.015 0.000 1.399 101 G CA -1.085 44.082 45.100 0.111 0.000 0.833 101 G HN 0.216 nan 8.290 nan 0.000 0.565 102 F N -0.160 119.915 119.950 0.209 0.000 2.219 102 F HA 0.694 5.221 4.527 0.000 0.000 0.249 102 F C 1.383 177.534 175.800 0.585 0.000 0.872 102 F CA -0.655 57.362 58.000 0.029 0.000 1.132 102 F CB 0.348 39.345 39.000 -0.004 0.000 1.994 102 F HN 0.086 nan 8.300 nan 0.000 0.603 103 M N 1.929 122.094 119.600 0.941 0.000 2.185 103 M HA 0.261 4.741 4.480 0.000 0.000 0.357 103 M C -2.423 174.181 176.300 0.507 0.000 1.260 103 M CA -2.593 53.144 55.300 0.729 0.000 1.124 103 M CB 0.147 33.064 32.600 0.527 0.000 1.600 103 M HN 0.009 nan 8.290 nan 0.000 0.467 104 P HA 0.072 nan 4.420 nan 0.000 0.268 104 P C 0.460 177.932 177.300 0.287 0.000 1.205 104 P CA 0.021 63.330 63.100 0.348 0.000 0.771 104 P CB 0.612 32.522 31.700 0.350 0.000 0.858 105 K N 3.070 123.624 120.400 0.257 0.000 2.057 105 K HA -0.174 4.146 4.320 0.000 0.000 0.207 105 K C 1.676 178.385 176.600 0.181 0.000 1.049 105 K CA 1.698 58.098 56.287 0.188 0.000 0.931 105 K CB -0.485 32.106 32.500 0.151 0.000 0.714 105 K HN 0.472 nan 8.250 nan 0.000 0.440 106 A N 0.653 123.619 122.820 0.243 0.000 2.168 106 A HA -0.029 4.291 4.320 0.000 0.000 0.215 106 A C 1.812 179.582 177.584 0.309 0.000 1.152 106 A CA 0.697 52.886 52.037 0.254 0.000 0.716 106 A CB -0.184 18.970 19.000 0.257 0.000 0.794 106 A HN 0.406 nan 8.150 nan 0.000 0.465 107 L N -1.295 120.081 121.223 0.254 0.000 2.590 107 L HA 0.328 4.668 4.340 0.000 0.000 0.227 107 L C 1.224 178.131 176.870 0.062 0.000 1.099 107 L CA 0.055 54.941 54.840 0.077 0.000 0.872 107 L CB -0.085 41.789 42.059 -0.308 0.000 1.088 107 L HN 0.355 nan 8.230 nan 0.000 0.479 108 A N -0.256 122.622 122.820 0.096 0.000 2.477 108 A HA 0.141 4.461 4.320 0.000 0.000 0.246 108 A C 1.356 178.946 177.584 0.010 0.000 1.078 108 A CA 0.535 52.609 52.037 0.061 0.000 0.770 108 A CB 0.399 19.451 19.000 0.087 0.000 1.011 108 A HN 0.457 nan 8.150 nan 0.000 0.494 109 S N 1.636 117.310 115.700 -0.043 0.000 2.527 109 S HA 0.405 4.875 4.470 0.000 0.000 0.222 109 S C 0.839 175.407 174.600 -0.053 0.000 0.985 109 S CA 0.476 58.640 58.200 -0.059 0.000 0.921 109 S CB -0.219 62.917 63.200 -0.106 0.000 0.772 109 S HN 1.707 nan 8.310 nan 0.000 0.529 110 G N -0.149 108.623 108.800 -0.046 0.000 2.619 110 G HA2 0.469 4.429 3.960 0.000 0.000 0.305 110 G HA3 0.469 4.429 3.960 0.000 0.000 0.305 110 G C -1.312 173.568 174.900 -0.032 0.000 1.330 110 G CA -0.435 44.636 45.100 -0.049 0.000 0.789 110 G HN 0.028 nan 8.290 nan 0.000 0.487 111 D N -0.342 120.033 120.400 -0.043 0.000 2.349 111 D HA 0.074 4.714 4.640 0.000 0.000 0.214 111 D C 0.873 177.138 176.300 -0.059 0.000 1.063 111 D CA 0.253 54.230 54.000 -0.038 0.000 0.847 111 D CB 0.685 41.462 40.800 -0.039 0.000 0.933 111 D HN 0.368 nan 8.370 nan 0.000 0.513 112 Q N 1.579 121.333 119.800 -0.076 0.000 2.297 112 Q HA 0.164 4.504 4.340 0.000 0.000 0.267 112 Q C -0.118 175.804 176.000 -0.129 0.000 1.006 112 Q CA 0.244 55.981 55.803 -0.110 0.000 0.896 112 Q CB 0.631 29.294 28.738 -0.125 0.000 1.186 112 Q HN 0.123 nan 8.270 nan 0.000 0.392 113 T N -0.296 114.148 114.554 -0.184 0.000 2.926 113 T HA 0.706 5.056 4.350 0.000 0.000 0.289 113 T C -0.763 173.675 174.700 -0.436 0.000 1.054 113 T CA -0.821 61.117 62.100 -0.270 0.000 1.015 113 T CB 1.793 70.537 68.868 -0.205 0.000 1.167 113 T HN 0.385 nan 8.240 nan 0.000 0.526 114 V N 1.600 121.108 119.914 -0.676 0.000 2.962 114 V HA 0.818 4.939 4.120 0.000 0.000 0.313 114 V C -1.257 174.288 176.094 -0.915 0.000 1.099 114 V CA -0.894 60.818 62.300 -0.980 0.000 0.971 114 V CB 0.689 31.556 31.823 -1.593 0.000 1.028 114 V HN 1.095 nan 8.190 nan 0.000 0.430 115 F N 2.910 122.517 119.950 -0.572 0.000 2.183 115 F HA -0.254 4.273 4.527 0.000 0.000 0.318 115 F C 0.496 176.097 175.800 -0.331 0.000 1.269 115 F CA 0.723 58.400 58.000 -0.539 0.000 0.912 115 F CB -0.921 37.395 39.000 -1.140 0.000 4.135 115 F HN 0.797 nan 8.300 nan 0.000 0.137 116 Y N 2.149 122.432 120.300 -0.028 0.000 2.293 116 Y HA -0.135 4.415 4.550 0.000 0.000 0.291 116 Y C 1.816 177.779 175.900 0.104 0.000 1.137 116 Y CA 1.825 59.950 58.100 0.041 0.000 1.202 116 Y CB -0.224 38.294 38.460 0.097 0.000 0.990 116 Y HN 0.473 nan 8.280 nan 0.000 0.537 117 W N 1.075 122.357 121.300 -0.030 0.000 3.345 117 W HA 0.291 4.951 4.660 0.000 0.000 0.282 117 W C -0.287 176.214 176.519 -0.030 0.000 1.302 117 W CA 0.070 57.337 57.345 -0.130 0.000 1.724 117 W CB -0.832 28.631 29.460 0.005 0.000 1.104 117 W HN 0.033 nan 8.180 nan 0.000 0.694 118 K N 1.175 121.471 120.400 -0.173 0.000 3.653 118 K HA -0.149 4.171 4.320 0.000 0.000 0.275 118 K C 0.617 177.163 176.600 -0.090 0.000 0.962 118 K CA 0.681 56.864 56.287 -0.173 0.000 0.773 118 K CB -1.616 30.836 32.500 -0.080 0.000 1.463 118 K HN 0.369 nan 8.250 nan 0.000 0.450 119 G N 1.466 110.070 108.800 -0.326 0.000 2.378 119 G HA2 0.035 3.995 3.960 0.000 0.000 0.255 119 G HA3 0.035 3.995 3.960 0.000 0.000 0.255 119 G C -0.089 174.678 174.900 -0.220 0.000 1.270 119 G CA -0.502 44.531 45.100 -0.113 0.000 0.876 119 G HN 0.394 nan 8.290 nan 0.000 0.521 120 N N 1.275 120.023 118.700 0.080 0.000 2.458 120 N HA 0.081 4.821 4.740 0.000 0.000 0.270 120 N C 0.812 176.491 175.510 0.281 0.000 1.102 120 N CA -0.304 52.811 53.050 0.108 0.000 0.967 120 N CB 1.613 40.208 38.487 0.180 0.000 1.078 120 N HN 0.316 nan 8.380 nan 0.000 0.471 121 V N 0.494 120.523 119.914 0.192 0.000 3.043 121 V HA 0.260 4.380 4.120 0.000 0.000 0.357 121 V C 0.479 176.763 176.094 0.317 0.000 1.372 121 V CA -0.483 62.117 62.300 0.499 0.000 1.214 121 V CB -0.664 31.282 31.823 0.204 0.000 1.224 121 V HN 0.628 nan 8.190 nan 0.000 0.507 122 T N -0.737 113.893 114.554 0.126 0.000 2.895 122 T HA 0.661 5.011 4.350 0.000 0.000 0.283 122 T C -2.808 171.731 174.700 -0.269 0.000 1.014 122 T CA -2.326 59.654 62.100 -0.201 0.000 1.037 122 T CB 1.847 70.626 68.868 -0.148 0.000 1.006 122 T HN 0.218 nan 8.240 nan 0.000 0.468 123 P HA 0.178 nan 4.420 nan 0.000 0.269 123 P C -2.552 174.541 177.300 -0.345 0.000 1.217 123 P CA -1.246 61.621 63.100 -0.390 0.000 0.783 123 P CB -0.863 30.647 31.700 -0.317 0.000 0.898 124 P HA -0.018 nan 4.420 nan 0.000 0.268 124 P C 0.930 178.045 177.300 -0.309 0.000 1.205 124 P CA 0.109 62.983 63.100 -0.377 0.000 0.771 124 P CB 0.441 31.867 31.700 -0.457 0.000 0.858 125 K N 1.049 121.370 120.400 -0.132 0.000 2.360 125 K HA -0.088 4.232 4.320 0.000 0.000 0.201 125 K C 0.147 176.723 176.600 -0.040 0.000 1.046 125 K CA 1.162 57.410 56.287 -0.064 0.000 0.945 125 K CB 0.005 32.501 32.500 -0.006 0.000 0.750 125 K HN 0.304 nan 8.250 nan 0.000 0.464 126 D N -0.671 119.692 120.400 -0.062 0.000 2.470 126 D HA 0.096 4.736 4.640 0.000 0.000 0.233 126 D C -0.403 175.912 176.300 0.025 0.000 1.372 126 D CA -0.619 53.397 54.000 0.027 0.000 0.994 126 D CB 0.641 41.487 40.800 0.076 0.000 1.377 126 D HN -0.020 nan 8.370 nan 0.000 0.586 127 Y N 2.006 122.364 120.300 0.097 0.000 2.333 127 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 127 Y C 2.227 178.233 175.900 0.176 0.000 1.144 127 Y CA 0.897 59.078 58.100 0.135 0.000 1.228 127 Y CB 0.089 38.592 38.460 0.071 0.000 0.985 127 Y HN 0.407 nan 8.280 nan 0.000 0.542 128 N N 0.442 119.297 118.700 0.258 0.000 2.043 128 N HA -0.184 4.556 4.740 0.000 0.000 0.193 128 N C 1.690 177.308 175.510 0.180 0.000 1.037 128 N CA 1.503 54.665 53.050 0.186 0.000 0.851 128 N CB -0.357 38.213 38.487 0.138 0.000 1.027 128 N HN 0.376 nan 8.380 nan 0.000 0.422 129 K N 0.136 120.645 120.400 0.181 0.000 2.057 129 K HA -0.147 4.173 4.320 0.000 0.000 0.207 129 K C 1.991 178.700 176.600 0.182 0.000 1.049 129 K CA 0.787 57.193 56.287 0.197 0.000 0.931 129 K CB -0.185 32.438 32.500 0.204 0.000 0.714 129 K HN 0.384 nan 8.250 nan 0.000 0.440 130 W N 2.663 123.951 121.300 -0.020 0.000 2.358 130 W HA -0.195 4.465 4.660 0.000 0.000 0.303 130 W C 1.879 178.387 176.519 -0.018 0.000 1.208 130 W CA 1.348 58.658 57.345 -0.059 0.000 1.274 130 W CB -0.189 29.206 29.460 -0.108 0.000 1.138 130 W HN 0.050 nan 8.180 nan 0.000 0.515 131 R N 0.775 121.366 120.500 0.151 0.000 2.073 131 R HA -0.183 4.157 4.340 0.000 0.000 0.234 131 R C 1.672 177.910 176.300 -0.103 0.000 1.134 131 R CA 2.287 58.394 56.100 0.010 0.000 0.952 131 R CB -0.758 29.605 30.300 0.105 0.000 0.850 131 R HN -0.010 nan 8.270 nan 0.000 0.433 132 D N 0.984 121.380 120.400 -0.006 0.000 2.218 132 D HA -0.174 4.466 4.640 0.000 0.000 0.204 132 D C 1.881 178.113 176.300 -0.114 0.000 0.976 132 D CA 0.592 54.590 54.000 -0.003 0.000 0.853 132 D CB -0.153 40.728 40.800 0.135 0.000 0.939 132 D HN 0.301 nan 8.370 nan 0.000 0.481 133 L N 0.506 121.652 121.223 -0.127 0.000 2.005 133 L HA -0.139 4.201 4.340 0.000 0.000 0.207 133 L C 2.118 178.738 176.870 -0.416 0.000 1.072 133 L CA 0.904 55.615 54.840 -0.216 0.000 0.744 133 L CB -0.075 41.837 42.059 -0.246 0.000 0.895 133 L HN -0.063 nan 8.230 nan 0.000 0.433 134 I N -0.349 119.882 120.570 -0.565 0.000 2.179 134 I HA -0.254 3.916 4.170 0.000 0.000 0.242 134 I C 2.666 178.557 176.117 -0.377 0.000 1.088 134 I CA 1.184 62.115 61.300 -0.616 0.000 1.357 134 I CB -1.137 36.388 38.000 -0.792 0.000 1.051 134 I HN 0.133 nan 8.210 nan 0.000 0.409 135 V N 1.399 121.131 119.914 -0.304 0.000 2.392 135 V HA -0.276 3.844 4.120 0.000 0.000 0.249 135 V C 2.805 178.757 176.094 -0.236 0.000 1.059 135 V CA 1.849 64.015 62.300 -0.222 0.000 1.051 135 V CB -1.116 30.611 31.823 -0.159 0.000 0.658 135 V HN 0.467 nan 8.190 nan 0.000 0.455 136 A N -0.382 122.234 122.820 -0.341 0.000 1.873 136 A HA -0.127 4.193 4.320 0.000 0.000 0.215 136 A C 2.403 179.842 177.584 -0.242 0.000 1.186 136 A CA 1.931 53.722 52.037 -0.409 0.000 0.616 136 A CB -0.690 17.655 19.000 -1.092 0.000 0.823 136 A HN 0.297 nan 8.150 nan 0.000 0.442 137 V N -0.225 119.563 119.914 -0.210 0.000 2.233 137 V HA -0.259 3.861 4.120 0.000 0.000 0.247 137 V C 2.610 178.401 176.094 -0.506 0.000 1.050 137 V CA 2.207 64.379 62.300 -0.213 0.000 1.010 137 V CB -0.871 30.940 31.823 -0.020 0.000 0.637 137 V HN 0.365 nan 8.190 nan 0.000 0.444 138 V N -0.396 119.412 119.914 -0.177 0.000 2.332 138 V HA -0.262 3.858 4.120 0.000 0.000 0.248 138 V C 2.573 178.624 176.094 -0.071 0.000 1.055 138 V CA 2.338 64.644 62.300 0.010 0.000 1.038 138 V CB -0.731 31.081 31.823 -0.017 0.000 0.651 138 V HN 0.531 nan 8.190 nan 0.000 0.450 139 S N -1.227 114.384 115.700 -0.148 0.000 2.368 139 S HA -0.247 4.223 4.470 0.000 0.000 0.225 139 S C 1.982 176.477 174.600 -0.176 0.000 1.030 139 S CA 1.801 59.919 58.200 -0.136 0.000 0.999 139 S CB -0.419 62.703 63.200 -0.129 0.000 0.844 139 S HN 0.805 nan 8.310 nan 0.000 0.459 140 H N 0.793 119.609 119.070 -0.424 0.000 2.352 140 H HA -0.026 4.530 4.556 0.000 0.000 0.299 140 H C 1.676 176.824 175.328 -0.300 0.000 1.097 140 H CA 1.797 57.477 56.048 -0.612 0.000 1.311 140 H CB -0.560 28.320 29.762 -1.470 0.000 1.377 140 H HN 0.493 nan 8.280 nan 0.000 0.504 141 F N -0.420 119.428 119.950 -0.171 0.000 2.126 141 F HA -0.167 4.360 4.527 0.000 0.000 0.299 141 F C 2.512 178.225 175.800 -0.146 0.000 1.096 141 F CA 0.764 58.756 58.000 -0.013 0.000 1.255 141 F CB -0.195 38.912 39.000 0.179 0.000 0.997 141 F HN 0.158 nan 8.300 nan 0.000 0.479 142 I N 0.131 120.701 120.570 -0.001 0.000 2.252 142 I HA -0.252 3.918 4.170 0.000 0.000 0.245 142 I C 2.167 178.201 176.117 -0.138 0.000 1.102 142 I CA 1.415 62.666 61.300 -0.081 0.000 1.385 142 I CB -0.413 37.542 38.000 -0.075 0.000 1.064 142 I HN 0.119 nan 8.210 nan 0.000 0.414 143 E N 0.200 120.281 120.200 -0.198 0.000 2.160 143 E HA -0.266 4.084 4.350 0.000 0.000 0.195 143 E C 2.248 178.671 176.600 -0.294 0.000 0.991 143 E CA 1.049 57.320 56.400 -0.215 0.000 0.810 143 E CB -0.034 29.543 29.700 -0.206 0.000 0.742 143 E HN 0.335 nan 8.360 nan 0.000 0.466 144 R N -0.577 119.639 120.500 -0.473 0.000 2.066 144 R HA -0.047 4.293 4.340 0.000 0.000 0.224 144 R C 1.241 177.161 176.300 -0.634 0.000 1.122 144 R CA 1.065 56.762 56.100 -0.671 0.000 0.974 144 R CB 0.144 29.784 30.300 -1.100 0.000 0.871 144 R HN 0.194 nan 8.270 nan 0.000 0.435 145 Y N -0.705 119.541 120.300 -0.090 0.000 2.444 145 Y HA 0.387 4.937 4.550 0.000 0.000 0.249 145 Y C 0.674 176.516 175.900 -0.097 0.000 1.134 145 Y CA 0.057 58.123 58.100 -0.056 0.000 1.261 145 Y CB 1.281 39.736 38.460 -0.008 0.000 1.143 145 Y HN 0.316 nan 8.280 nan 0.000 0.523 146 G N 0.938 109.721 108.800 -0.029 0.000 2.705 146 G HA2 -0.257 3.703 3.960 0.000 0.000 0.686 146 G HA3 -0.257 3.703 3.960 0.000 0.000 0.686 146 G C 0.069 174.923 174.900 -0.076 0.000 1.285 146 G CA -0.241 44.830 45.100 -0.048 0.000 0.800 146 G HN 0.164 nan 8.290 nan 0.000 0.611 147 I N 0.832 121.364 120.570 -0.064 0.000 2.493 147 I HA 0.004 4.174 4.170 0.000 0.000 0.254 147 I C 2.392 178.471 176.117 -0.063 0.000 1.160 147 I CA 2.130 63.391 61.300 -0.065 0.000 1.445 147 I CB -0.251 37.732 38.000 -0.029 0.000 1.086 147 I HN 0.632 nan 8.210 nan 0.000 0.433 148 E N 0.308 120.481 120.200 -0.044 0.000 2.051 148 E HA -0.281 4.069 4.350 0.000 0.000 0.192 148 E C 2.016 178.580 176.600 -0.059 0.000 0.991 148 E CA 1.489 57.869 56.400 -0.033 0.000 0.799 148 E CB -0.397 29.294 29.700 -0.015 0.000 0.748 148 E HN 0.567 nan 8.360 nan 0.000 0.449 149 E N 1.178 121.328 120.200 -0.084 0.000 2.046 149 E HA -0.093 4.257 4.350 0.000 0.000 0.190 149 E C 2.114 178.479 176.600 -0.392 0.000 0.982 149 E CA 0.886 57.229 56.400 -0.096 0.000 0.800 149 E CB -0.226 29.476 29.700 0.002 0.000 0.756 149 E HN 0.026 nan 8.360 nan 0.000 0.449 150 V N 1.103 120.632 119.914 -0.643 0.000 2.626 150 V HA -0.133 3.987 4.120 0.000 0.000 0.252 150 V C 2.383 178.217 176.094 -0.433 0.000 1.067 150 V CA 1.737 63.352 62.300 -1.141 0.000 1.081 150 V CB -0.546 30.821 31.823 -0.760 0.000 0.686 150 V HN 0.226 nan 8.190 nan 0.000 0.468 151 R N 0.566 120.971 120.500 -0.159 0.000 2.152 151 R HA -0.136 4.204 4.340 0.000 0.000 0.232 151 R C 2.323 178.668 176.300 0.075 0.000 1.117 151 R CA 1.798 57.913 56.100 0.025 0.000 0.981 151 R CB -0.451 29.871 30.300 0.036 0.000 0.870 151 R HN 0.752 nan 8.270 nan 0.000 0.451 152 T N -2.674 111.918 114.554 0.063 0.000 3.118 152 T HA -0.029 4.321 4.350 0.000 0.000 0.260 152 T C 0.389 175.297 174.700 0.348 0.000 1.139 152 T CA -0.050 62.170 62.100 0.199 0.000 1.085 152 T CB -0.022 68.968 68.868 0.203 0.000 0.934 152 T HN 0.050 nan 8.240 nan 0.000 0.518 153 W N 1.014 122.282 121.300 -0.054 0.000 2.213 153 W HA 0.722 5.382 4.660 0.000 0.000 0.356 153 W C 0.025 176.219 176.519 -0.542 0.000 1.273 153 W CA -2.216 54.945 57.345 -0.307 0.000 1.391 153 W CB 0.039 29.184 29.460 -0.525 0.000 1.187 153 W HN 0.053 nan 8.180 nan 0.000 0.649 154 L N 0.801 121.597 121.223 -0.712 0.000 2.354 154 L HA 0.531 4.871 4.340 0.000 0.000 0.269 154 L C -1.104 175.328 176.870 -0.731 0.000 1.005 154 L CA -0.739 53.587 54.840 -0.856 0.000 0.819 154 L CB 1.502 42.366 42.059 -1.991 0.000 1.311 154 L HN 0.089 nan 8.230 nan 0.000 0.423 155 F N 0.972 121.051 119.950 0.216 0.000 2.610 155 F HA 0.361 4.888 4.527 0.000 0.000 0.355 155 F C 0.124 176.294 175.800 0.617 0.000 1.140 155 F CA -0.491 57.705 58.000 0.327 0.000 1.037 155 F CB 1.550 40.795 39.000 0.408 0.000 1.287 155 F HN 0.376 nan 8.300 nan 0.000 0.457 156 E N 2.299 122.923 120.200 0.707 0.000 2.231 156 E HA 0.549 4.899 4.350 0.000 0.000 0.277 156 E C -1.160 175.827 176.600 0.644 0.000 0.999 156 E CA -0.674 56.161 56.400 0.726 0.000 0.827 156 E CB 1.749 31.804 29.700 0.592 0.000 1.101 156 E HN 0.338 nan 8.360 nan 0.000 0.393 157 V N 6.636 126.955 119.914 0.675 0.000 2.334 157 V HA 0.175 4.295 4.120 0.000 0.000 0.267 157 V C 0.112 176.659 176.094 0.754 0.000 1.040 157 V CA -0.305 62.470 62.300 0.791 0.000 0.866 157 V CB -0.427 31.871 31.823 0.792 0.000 1.019 157 V HN 0.795 nan 8.190 nan 0.000 0.468 158 W N 3.866 125.402 121.300 0.393 0.000 3.155 158 W HA -0.248 4.412 4.660 0.000 0.000 0.320 158 W C -0.384 176.154 176.519 0.031 0.000 0.084 158 W CA 0.783 58.241 57.345 0.188 0.000 0.458 158 W CB -0.220 29.317 29.460 0.128 0.000 2.703 158 W HN 0.762 nan 8.180 nan 0.000 0.418 159 N N 0.423 118.961 118.700 -0.270 0.000 2.503 159 N HA 0.480 5.220 4.740 0.000 0.000 0.287 159 N C -0.363 175.011 175.510 -0.226 0.000 1.096 159 N CA 0.655 53.557 53.050 -0.245 0.000 0.936 159 N CB 1.324 39.654 38.487 -0.262 0.000 1.570 159 N HN 1.327 nan 8.380 nan 0.000 0.504 160 A N 3.632 126.264 122.820 -0.314 0.000 2.560 160 A HA -0.123 4.197 4.320 0.000 0.000 0.299 160 A C -1.442 176.041 177.584 -0.169 0.000 1.484 160 A CA 0.611 52.445 52.037 -0.339 0.000 0.749 160 A CB -1.206 17.550 19.000 -0.407 0.000 1.072 160 A HN 0.744 nan 8.150 nan 0.000 0.426 161 P HA -0.167 nan 4.420 nan 0.000 0.228 161 P C 1.093 178.111 177.300 -0.471 0.000 1.151 161 P CA 1.245 64.175 63.100 -0.283 0.000 0.770 161 P CB -0.228 30.941 31.700 -0.885 0.000 0.786 162 N N -0.072 117.985 118.700 -1.071 0.000 2.515 162 N HA -0.036 4.704 4.740 0.000 0.000 0.185 162 N C 0.473 175.780 175.510 -0.337 0.000 1.109 162 N CA 0.321 52.693 53.050 -1.129 0.000 0.903 162 N CB -0.496 37.029 38.487 -1.603 0.000 0.969 162 N HN 0.236 nan 8.380 nan 0.000 0.450 163 L N 0.485 121.637 121.223 -0.119 0.000 2.325 163 L HA 0.279 4.619 4.340 0.000 0.000 0.278 163 L C 1.322 178.275 176.870 0.137 0.000 1.023 163 L CA -0.598 54.273 54.840 0.052 0.000 0.811 163 L CB 2.558 44.733 42.059 0.194 0.000 1.249 163 L HN -0.238 nan 8.230 nan 0.000 0.431 164 V N 2.791 122.740 119.914 0.058 0.000 2.667 164 V HA -0.176 3.944 4.120 0.000 0.000 0.252 164 V C 1.948 178.014 176.094 -0.047 0.000 1.065 164 V CA 1.464 63.781 62.300 0.027 0.000 1.083 164 V CB -0.427 31.390 31.823 -0.011 0.000 0.692 164 V HN 0.769 nan 8.190 nan 0.000 0.468 165 N N -0.456 118.155 118.700 -0.149 0.000 2.289 165 N HA -0.120 4.620 4.740 0.000 0.000 0.184 165 N C 1.421 176.583 175.510 -0.581 0.000 1.016 165 N CA 1.502 54.285 53.050 -0.445 0.000 0.872 165 N CB -0.088 37.990 38.487 -0.682 0.000 0.973 165 N HN 0.499 nan 8.380 nan 0.000 0.433 166 F N -1.694 118.234 119.950 -0.037 0.000 2.720 166 F HA 0.281 4.808 4.527 0.000 0.000 0.301 166 F C 0.604 176.779 175.800 0.626 0.000 1.103 166 F CA -0.307 57.757 58.000 0.108 0.000 1.291 166 F CB 0.764 39.856 39.000 0.154 0.000 1.086 166 F HN 0.021 nan 8.300 nan 0.000 0.592 167 W N 1.701 123.209 121.300 0.347 0.000 3.624 167 W HA 0.237 4.897 4.660 0.000 0.000 0.312 167 W C -1.238 175.338 176.519 0.095 0.000 1.203 167 W CA -1.245 56.274 57.345 0.291 0.000 1.225 167 W CB 1.029 30.646 29.460 0.262 0.000 1.321 167 W HN -0.501 nan 8.180 nan 0.000 0.506 168 K N 4.859 124.936 120.400 -0.539 0.000 2.453 168 K HA -0.064 4.256 4.320 0.000 0.000 0.280 168 K C 0.129 176.508 176.600 -0.369 0.000 1.045 168 K CA 1.226 57.249 56.287 -0.439 0.000 1.059 168 K CB 0.396 32.586 32.500 -0.516 0.000 0.901 168 K HN 0.571 nan 8.250 nan 0.000 0.475 169 D N 2.390 122.692 120.400 -0.163 0.000 2.882 169 D HA -0.239 4.402 4.640 0.000 0.000 0.229 169 D C 0.105 176.424 176.300 0.031 0.000 1.167 169 D CA 1.169 55.126 54.000 -0.072 0.000 0.759 169 D CB -1.568 39.176 40.800 -0.093 0.000 1.088 169 D HN 0.808 nan 8.370 nan 0.000 0.425 170 A N -0.061 122.828 122.820 0.115 0.000 2.253 170 A HA -0.315 4.005 4.320 0.000 0.000 0.278 170 A C 0.590 178.445 177.584 0.452 0.000 1.381 170 A CA 1.039 53.278 52.037 0.336 0.000 0.771 170 A CB -1.163 17.967 19.000 0.217 0.000 1.092 170 A HN 0.421 nan 8.150 nan 0.000 0.360 171 N N 0.246 119.167 118.700 0.369 0.000 2.508 171 N HA 0.119 4.859 4.740 0.000 0.000 0.253 171 N C 1.065 176.722 175.510 0.246 0.000 1.145 171 N CA 0.444 53.621 53.050 0.212 0.000 0.973 171 N CB 0.524 39.018 38.487 0.013 0.000 1.305 171 N HN 0.655 nan 8.380 nan 0.000 0.506 172 K N 2.420 122.773 120.400 -0.079 0.000 2.052 172 K HA -0.285 4.035 4.320 0.000 0.000 0.215 172 K C 1.485 177.517 176.600 -0.947 0.000 1.053 172 K CA 1.824 57.531 56.287 -0.966 0.000 0.934 172 K CB 0.116 31.948 32.500 -1.113 0.000 0.717 172 K HN 0.352 nan 8.250 nan 0.000 0.450 173 Q N 0.476 120.000 119.800 -0.460 0.000 2.079 173 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 173 Q C 1.774 177.669 176.000 -0.175 0.000 0.974 173 Q CA 1.958 57.585 55.803 -0.293 0.000 0.840 173 Q CB -0.091 28.586 28.738 -0.102 0.000 0.898 173 Q HN 0.379 nan 8.270 nan 0.000 0.430 174 E N -1.339 118.853 120.200 -0.014 0.000 2.150 174 E HA -0.181 4.169 4.350 0.000 0.000 0.193 174 E C 1.574 178.333 176.600 0.265 0.000 0.985 174 E CA 0.944 57.434 56.400 0.149 0.000 0.814 174 E CB -0.363 29.454 29.700 0.196 0.000 0.752 174 E HN 0.525 nan 8.360 nan 0.000 0.466 175 Y N -0.084 120.271 120.300 0.092 0.000 2.163 175 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 175 Y C 1.615 177.446 175.900 -0.115 0.000 1.136 175 Y CA 1.791 59.733 58.100 -0.263 0.000 1.147 175 Y CB -0.570 37.647 38.460 -0.404 0.000 0.987 175 Y HN 0.099 nan 8.280 nan 0.000 0.509 176 F N 0.489 120.173 119.950 -0.444 0.000 2.269 176 F HA -0.202 4.325 4.527 0.000 0.000 0.301 176 F C 2.496 177.964 175.800 -0.552 0.000 1.082 176 F CA 1.128 58.666 58.000 -0.769 0.000 1.360 176 F CB -0.235 37.853 39.000 -1.520 0.000 1.041 176 F HN 0.045 nan 8.300 nan 0.000 0.512 177 K N 1.089 121.376 120.400 -0.188 0.000 2.026 177 K HA -0.208 4.112 4.320 0.000 0.000 0.208 177 K C 2.008 178.512 176.600 -0.160 0.000 1.048 177 K CA 1.149 57.344 56.287 -0.154 0.000 0.929 177 K CB -0.340 31.974 32.500 -0.311 0.000 0.713 177 K HN 0.174 nan 8.250 nan 0.000 0.439 178 L N 0.415 121.554 121.223 -0.140 0.000 2.083 178 L HA -0.167 4.173 4.340 0.000 0.000 0.209 178 L C 2.156 178.964 176.870 -0.104 0.000 1.083 178 L CA 1.592 56.377 54.840 -0.092 0.000 0.752 178 L CB -0.557 41.316 42.059 -0.311 0.000 0.899 178 L HN 0.322 nan 8.230 nan 0.000 0.433 179 Y N 0.199 120.285 120.300 -0.357 0.000 2.200 179 Y HA -0.228 4.322 4.550 0.000 0.000 0.290 179 Y C 2.569 178.500 175.900 0.052 0.000 1.137 179 Y CA 2.067 60.063 58.100 -0.174 0.000 1.163 179 Y CB -0.166 38.188 38.460 -0.177 0.000 0.988 179 Y HN 0.420 nan 8.280 nan 0.000 0.518 180 E N -0.534 119.724 120.200 0.097 0.000 2.031 180 E HA -0.187 4.163 4.350 0.000 0.000 0.193 180 E C 2.139 178.718 176.600 -0.034 0.000 0.994 180 E CA 1.883 58.332 56.400 0.081 0.000 0.800 180 E CB -0.278 29.585 29.700 0.272 0.000 0.752 180 E HN 0.327 nan 8.360 nan 0.000 0.447 181 V N 0.769 120.694 119.914 0.018 0.000 2.332 181 V HA -0.275 3.845 4.120 0.000 0.000 0.248 181 V C 2.394 178.522 176.094 0.057 0.000 1.055 181 V CA 2.230 64.573 62.300 0.073 0.000 1.038 181 V CB -0.742 31.201 31.823 0.199 0.000 0.651 181 V HN 0.412 nan 8.190 nan 0.000 0.450 182 T N 0.199 114.790 114.554 0.060 0.000 2.737 182 T HA -0.120 4.230 4.350 0.000 0.000 0.265 182 T C 2.064 176.660 174.700 -0.174 0.000 1.038 182 T CA 1.597 63.691 62.100 -0.010 0.000 1.144 182 T CB -0.421 68.515 68.868 0.113 0.000 0.866 182 T HN 0.567 nan 8.240 nan 0.000 0.434 183 A N 1.802 124.432 122.820 -0.316 0.000 1.902 183 A HA -0.104 4.216 4.320 0.000 0.000 0.217 183 A C 2.376 179.858 177.584 -0.169 0.000 1.181 183 A CA 1.317 53.160 52.037 -0.323 0.000 0.623 183 A CB -0.470 18.166 19.000 -0.608 0.000 0.818 183 A HN 0.385 nan 8.150 nan 0.000 0.443 184 R N -0.586 119.833 120.500 -0.135 0.000 2.092 184 R HA -0.054 4.286 4.340 0.000 0.000 0.231 184 R C 2.470 178.716 176.300 -0.089 0.000 1.119 184 R CA 1.054 57.102 56.100 -0.086 0.000 0.970 184 R CB -0.457 29.808 30.300 -0.057 0.000 0.864 184 R HN 0.523 nan 8.270 nan 0.000 0.440 185 A N 0.781 123.538 122.820 -0.105 0.000 1.883 185 A HA -0.132 4.188 4.320 0.000 0.000 0.217 185 A C 2.359 179.847 177.584 -0.159 0.000 1.186 185 A CA 1.490 53.448 52.037 -0.132 0.000 0.624 185 A CB -0.565 18.329 19.000 -0.176 0.000 0.822 185 A HN 0.110 nan 8.150 nan 0.000 0.444 186 V N 0.340 120.150 119.914 -0.174 0.000 2.307 186 V HA -0.201 3.919 4.120 0.000 0.000 0.245 186 V C 2.415 178.429 176.094 -0.133 0.000 1.045 186 V CA 2.083 64.274 62.300 -0.182 0.000 1.024 186 V CB -0.543 31.190 31.823 -0.151 0.000 0.651 186 V HN 0.417 nan 8.190 nan 0.000 0.449 187 K N 0.802 121.146 120.400 -0.094 0.000 2.288 187 K HA -0.051 4.269 4.320 0.000 0.000 0.201 187 K C 2.356 178.910 176.600 -0.078 0.000 1.048 187 K CA 1.441 57.687 56.287 -0.069 0.000 0.956 187 K CB -0.420 32.050 32.500 -0.050 0.000 0.746 187 K HN 0.688 nan 8.250 nan 0.000 0.461 188 S N 0.067 115.717 115.700 -0.083 0.000 2.414 188 S HA -0.050 4.420 4.470 0.000 0.000 0.227 188 S C 2.149 176.702 174.600 -0.079 0.000 1.022 188 S CA 0.669 58.824 58.200 -0.074 0.000 0.958 188 S CB -0.441 62.718 63.200 -0.068 0.000 0.797 188 S HN -0.036 nan 8.310 nan 0.000 0.493 189 V N 1.652 121.510 119.914 -0.094 0.000 2.453 189 V HA 0.108 4.228 4.120 0.000 0.000 0.247 189 V C 0.750 176.795 176.094 -0.082 0.000 1.048 189 V CA 1.496 63.740 62.300 -0.093 0.000 1.049 189 V CB -0.661 31.094 31.823 -0.113 0.000 0.672 189 V HN 0.658 nan 8.190 nan 0.000 0.457 190 D N -1.432 118.917 120.400 -0.085 0.000 2.711 190 D HA 0.107 4.747 4.640 0.000 0.000 0.204 190 D C -2.596 173.652 176.300 -0.086 0.000 1.257 190 D CA -0.775 53.175 54.000 -0.082 0.000 0.808 190 D CB 2.295 43.066 40.800 -0.050 0.000 1.780 190 D HN -0.028 nan 8.370 nan 0.000 0.537 191 P HA -0.011 nan 4.420 nan 0.000 0.233 191 P C 0.766 178.028 177.300 -0.064 0.000 1.167 191 P CA 0.897 63.913 63.100 -0.140 0.000 0.770 191 P CB 0.144 31.714 31.700 -0.218 0.000 0.837 192 H N -1.046 118.046 119.070 0.036 0.000 2.544 192 H HA 0.181 4.737 4.556 0.000 0.000 0.269 192 H C 0.870 176.259 175.328 0.102 0.000 0.970 192 H CA -0.543 55.542 56.048 0.062 0.000 1.219 192 H CB -0.099 29.691 29.762 0.048 0.000 1.421 192 H HN 0.046 nan 8.280 nan 0.000 0.555 193 L N 2.512 123.857 121.223 0.204 0.000 2.513 193 L HA -0.026 4.314 4.340 0.000 0.000 0.272 193 L C 0.077 177.132 176.870 0.308 0.000 1.187 193 L CA -0.034 54.957 54.840 0.251 0.000 0.895 193 L CB 0.384 42.491 42.059 0.081 0.000 1.147 193 L HN 0.209 nan 8.230 nan 0.000 0.483 194 Q N 3.604 123.664 119.800 0.434 0.000 2.337 194 Q HA 0.292 4.632 4.340 0.000 0.000 0.255 194 Q C -0.311 176.072 176.000 0.639 0.000 0.997 194 Q CA -0.094 55.984 55.803 0.457 0.000 0.925 194 Q CB 1.932 30.916 28.738 0.411 0.000 1.212 194 Q HN 0.450 nan 8.270 nan 0.000 0.436 195 V N 1.713 121.891 119.914 0.441 0.000 2.732 195 V HA 0.952 5.072 4.120 0.000 0.000 0.310 195 V C -0.052 176.062 176.094 0.032 0.000 1.053 195 V CA -0.120 62.419 62.300 0.399 0.000 0.957 195 V CB 1.864 33.828 31.823 0.236 0.000 1.018 195 V HN 0.875 nan 8.190 nan 0.000 0.452 196 G N 2.435 111.120 108.800 -0.191 0.000 2.559 196 G HA2 0.764 4.724 3.960 0.000 0.000 0.291 196 G HA3 0.764 4.724 3.960 0.000 0.000 0.291 196 G C -0.637 174.171 174.900 -0.155 0.000 1.424 196 G CA 0.037 44.664 45.100 -0.789 0.000 0.786 196 G HN 1.443 nan 8.290 nan 0.000 0.485 197 G N -1.457 107.163 108.800 -0.300 0.000 2.490 197 G HA2 0.686 4.646 3.960 0.000 0.000 0.308 197 G HA3 0.686 4.646 3.960 0.000 0.000 0.308 197 G C -2.793 171.626 174.900 -0.801 0.000 1.286 197 G CA -0.096 44.756 45.100 -0.414 0.000 0.825 197 G HN 0.528 nan 8.290 nan 0.000 0.479 198 P HA 0.294 nan 4.420 nan 0.000 0.256 198 P C 0.901 177.953 177.300 -0.413 0.000 1.384 198 P CA 1.040 63.744 63.100 -0.659 0.000 0.879 198 P CB 0.765 32.215 31.700 -0.415 0.000 1.403 199 A N 0.184 122.815 122.820 -0.315 0.000 2.829 199 A HA -0.234 4.086 4.320 0.000 0.000 0.267 199 A C 0.648 177.849 177.584 -0.639 0.000 1.370 199 A CA 0.857 52.667 52.037 -0.379 0.000 0.900 199 A CB -2.758 16.128 19.000 -0.190 0.000 1.044 199 A HN 0.529 nan 8.150 nan 0.000 0.691 200 I N -3.100 117.137 120.570 -0.556 0.000 2.993 200 I HA 0.415 4.585 4.170 0.000 0.000 0.286 200 I C 1.258 177.048 176.117 -0.545 0.000 1.215 200 I CA -0.535 60.425 61.300 -0.567 0.000 1.393 200 I CB 0.301 38.017 38.000 -0.473 0.000 1.371 200 I HN 0.357 nan 8.210 nan 0.000 0.602 201 C N 3.341 122.439 119.300 -0.336 0.000 2.517 201 C HA 0.672 5.132 4.460 0.000 0.000 0.357 201 C C 1.226 176.166 174.990 -0.083 0.000 1.485 201 C CA 0.255 59.227 59.018 -0.078 0.000 2.148 201 C CB 0.616 28.357 27.740 0.001 0.000 2.019 201 C HN 1.028 nan 8.230 nan 0.000 0.576 202 G N -0.868 107.952 108.800 0.032 0.000 2.580 202 G HA2 0.472 4.432 3.960 0.000 0.000 0.278 202 G HA3 0.472 4.432 3.960 0.000 0.000 0.278 202 G C 0.823 175.731 174.900 0.013 0.000 1.212 202 G CA 0.468 45.592 45.100 0.041 0.000 0.939 202 G HN 1.967 nan 8.290 nan 0.000 0.513 203 G N -1.840 106.980 108.800 0.034 0.000 2.176 203 G HA2 -0.079 3.881 3.960 0.000 0.000 0.232 203 G HA3 -0.079 3.881 3.960 0.000 0.000 0.232 203 G C 0.628 175.549 174.900 0.034 0.000 0.986 203 G CA 0.959 46.080 45.100 0.036 0.000 0.643 203 G HN 1.942 nan 8.290 nan 0.000 0.522 204 S N -0.391 115.323 115.700 0.024 0.000 2.745 204 S HA 0.354 4.824 4.470 0.000 0.000 0.232 204 S C 0.457 175.134 174.600 0.128 0.000 0.804 204 S CA 0.695 58.928 58.200 0.054 0.000 1.071 204 S CB 0.091 63.213 63.200 -0.131 0.000 1.480 204 S HN 0.079 nan 8.310 nan 0.000 0.467 205 D N 2.245 122.720 120.400 0.125 0.000 2.317 205 D HA -0.052 4.588 4.640 0.000 0.000 0.211 205 D C 2.183 178.603 176.300 0.199 0.000 0.966 205 D CA 0.716 54.798 54.000 0.136 0.000 0.876 205 D CB 0.175 41.033 40.800 0.096 0.000 0.927 205 D HN 0.798 nan 8.370 nan 0.000 0.519 206 E N -0.148 120.186 120.200 0.223 0.000 2.209 206 E HA -0.211 4.139 4.350 0.000 0.000 0.196 206 E C 1.699 178.477 176.600 0.297 0.000 0.993 206 E CA 0.621 57.151 56.400 0.217 0.000 0.819 206 E CB -0.851 28.954 29.700 0.174 0.000 0.745 206 E HN 0.358 nan 8.360 nan 0.000 0.477 207 W N 1.383 122.760 121.300 0.129 0.000 2.342 207 W HA -0.031 4.629 4.660 0.000 0.000 0.297 207 W C 2.413 179.079 176.519 0.245 0.000 1.213 207 W CA 1.182 58.646 57.345 0.198 0.000 1.251 207 W CB -0.403 29.108 29.460 0.085 0.000 1.136 207 W HN 0.041 nan 8.180 nan 0.000 0.526 208 I N -0.924 119.873 120.570 0.378 0.000 2.202 208 I HA -0.320 3.850 4.170 0.000 0.000 0.242 208 I C 2.320 178.610 176.117 0.289 0.000 1.091 208 I CA 1.665 63.142 61.300 0.295 0.000 1.368 208 I CB -0.900 37.207 38.000 0.178 0.000 1.058 208 I HN -0.154 nan 8.210 nan 0.000 0.410 209 T N 0.054 114.743 114.554 0.225 0.000 2.708 209 T HA -0.182 4.168 4.350 0.000 0.000 0.266 209 T C 1.524 176.334 174.700 0.183 0.000 1.037 209 T CA 1.591 63.800 62.100 0.182 0.000 1.146 209 T CB -0.307 68.646 68.868 0.141 0.000 0.865 209 T HN 0.293 nan 8.240 nan 0.000 0.435 210 D N 0.572 121.086 120.400 0.190 0.000 2.123 210 D HA -0.066 4.574 4.640 0.000 0.000 0.196 210 D C 1.717 178.018 176.300 0.002 0.000 0.992 210 D CA 0.775 54.868 54.000 0.155 0.000 0.833 210 D CB -0.456 40.474 40.800 0.216 0.000 0.954 210 D HN 0.380 nan 8.370 nan 0.000 0.455 211 F N 1.191 121.073 119.950 -0.113 0.000 2.134 211 F HA -0.085 4.442 4.527 0.000 0.000 0.299 211 F C 2.004 177.623 175.800 -0.302 0.000 1.097 211 F CA 1.081 58.784 58.000 -0.496 0.000 1.264 211 F CB -0.266 38.705 39.000 -0.049 0.000 1.001 211 F HN -0.120 nan 8.300 nan 0.000 0.479 212 L N -0.766 120.347 121.223 -0.182 0.000 2.240 212 L HA -0.151 4.189 4.340 0.000 0.000 0.211 212 L C 2.606 179.448 176.870 -0.047 0.000 1.106 212 L CA 0.815 55.545 54.840 -0.183 0.000 0.793 212 L CB -0.947 41.166 42.059 0.090 0.000 0.927 212 L HN 0.242 nan 8.230 nan 0.000 0.446 213 H N -0.344 118.688 119.070 -0.064 0.000 2.326 213 H HA -0.205 4.351 4.556 0.000 0.000 0.301 213 H C 2.172 177.441 175.328 -0.098 0.000 1.081 213 H CA 1.968 57.989 56.048 -0.045 0.000 1.334 213 H CB -0.050 29.701 29.762 -0.018 0.000 1.385 213 H HN 0.249 nan 8.280 nan 0.000 0.504 214 F N 1.241 121.049 119.950 -0.237 0.000 2.085 214 F HA -0.345 4.182 4.527 0.000 0.000 0.299 214 F C 2.695 178.314 175.800 -0.301 0.000 1.096 214 F CA 1.993 59.785 58.000 -0.348 0.000 1.227 214 F CB -0.762 37.775 39.000 -0.772 0.000 0.983 214 F HN 0.193 nan 8.300 nan 0.000 0.482 215 C N 0.055 119.150 119.300 -0.343 0.000 2.457 215 C HA 0.073 4.533 4.460 0.000 0.000 0.278 215 C C 3.105 178.062 174.990 -0.054 0.000 1.309 215 C CA 0.685 59.522 59.018 -0.301 0.000 1.735 215 C CB -1.849 25.598 27.740 -0.488 0.000 1.992 215 C HN 0.646 nan 8.230 nan 0.000 0.493 216 A N 0.772 123.631 122.820 0.065 0.000 1.858 216 A HA -0.228 4.092 4.320 0.000 0.000 0.216 216 A C 2.137 179.602 177.584 -0.200 0.000 1.190 216 A CA 1.884 53.870 52.037 -0.086 0.000 0.617 216 A CB -0.771 18.024 19.000 -0.342 0.000 0.827 216 A HN 0.653 nan 8.150 nan 0.000 0.443 217 E N -0.506 119.539 120.200 -0.258 0.000 2.085 217 E HA -0.180 4.170 4.350 0.000 0.000 0.194 217 E C 1.640 178.091 176.600 -0.248 0.000 0.994 217 E CA 1.142 57.412 56.400 -0.216 0.000 0.801 217 E CB -0.034 29.582 29.700 -0.139 0.000 0.743 217 E HN 0.516 nan 8.360 nan 0.000 0.453 218 R N -0.303 119.964 120.500 -0.388 0.000 2.507 218 R HA 0.227 4.567 4.340 0.000 0.000 0.298 218 R C -0.151 175.993 176.300 -0.261 0.000 0.999 218 R CA -0.233 55.636 56.100 -0.385 0.000 1.082 218 R CB 0.434 30.339 30.300 -0.659 0.000 1.246 218 R HN 0.066 nan 8.270 nan 0.000 0.553 219 R N 0.448 120.840 120.500 -0.180 0.000 3.405 219 R HA -0.140 4.200 4.340 0.000 0.000 0.258 219 R C -0.639 175.624 176.300 -0.062 0.000 1.030 219 R CA 0.524 56.576 56.100 -0.079 0.000 0.691 219 R CB -1.967 28.290 30.300 -0.071 0.000 1.093 219 R HN 0.015 nan 8.270 nan 0.000 0.448 220 V N 1.379 121.236 119.914 -0.096 0.000 2.498 220 V HA 0.174 4.294 4.120 0.000 0.000 0.279 220 V C -1.597 174.479 176.094 -0.030 0.000 1.048 220 V CA -1.496 60.768 62.300 -0.059 0.000 0.967 220 V CB 1.337 33.146 31.823 -0.024 0.000 0.988 220 V HN 0.058 nan 8.190 nan 0.000 0.473 221 P HA 0.136 nan 4.420 nan 0.000 0.262 221 P C -0.890 176.419 177.300 0.015 0.000 1.199 221 P CA 0.333 63.427 63.100 -0.010 0.000 0.763 221 P CB 0.333 32.029 31.700 -0.007 0.000 0.790 222 V N 3.495 123.326 119.914 -0.139 0.000 2.623 222 V HA 0.284 4.404 4.120 0.000 0.000 0.304 222 V C 0.201 176.225 176.094 -0.117 0.000 1.054 222 V CA -0.280 61.927 62.300 -0.155 0.000 0.882 222 V CB 2.289 33.770 31.823 -0.570 0.000 1.002 222 V HN 0.426 nan 8.190 nan 0.000 0.424 223 D N 2.590 122.997 120.400 0.013 0.000 2.479 223 D HA 0.249 4.889 4.640 0.000 0.000 0.221 223 D C -0.163 176.312 176.300 0.292 0.000 1.104 223 D CA 0.887 54.984 54.000 0.162 0.000 0.849 223 D CB 1.467 42.435 40.800 0.280 0.000 1.072 223 D HN 0.554 nan 8.370 nan 0.000 0.502 224 F N -1.110 118.933 119.950 0.155 0.000 2.719 224 F HA 0.543 5.070 4.527 0.000 0.000 0.309 224 F C -1.420 174.472 175.800 0.152 0.000 1.138 224 F CA -1.337 56.733 58.000 0.117 0.000 0.943 224 F CB 0.786 39.892 39.000 0.178 0.000 1.304 224 F HN -0.401 nan 8.300 nan 0.000 0.445 225 V N 2.042 122.095 119.914 0.232 0.000 2.612 225 V HA 0.772 4.892 4.120 0.000 0.000 0.301 225 V C -0.293 175.975 176.094 0.290 0.000 1.046 225 V CA -0.228 62.157 62.300 0.142 0.000 0.946 225 V CB 1.733 33.617 31.823 0.101 0.000 1.003 225 V HN 1.034 nan 8.190 nan 0.000 0.459 226 S N 4.513 120.300 115.700 0.146 0.000 2.542 226 S HA 0.882 5.352 4.470 0.000 0.000 0.293 226 S C -0.791 173.747 174.600 -0.102 0.000 1.089 226 S CA -0.921 57.359 58.200 0.134 0.000 0.961 226 S CB 2.689 66.044 63.200 0.260 0.000 1.062 226 S HN 0.743 nan 8.310 nan 0.000 0.483 227 R N 0.398 120.808 120.500 -0.149 0.000 2.692 227 R HA 0.365 4.705 4.340 0.000 0.000 0.269 227 R C -1.727 174.469 176.300 -0.174 0.000 1.030 227 R CA -0.474 55.491 56.100 -0.225 0.000 0.882 227 R CB 1.418 31.654 30.300 -0.107 0.000 1.250 227 R HN 0.893 nan 8.270 nan 0.000 0.465 228 H N -0.068 118.934 119.070 -0.113 0.000 2.595 228 H HA 0.739 5.295 4.556 0.000 0.000 0.346 228 H C -0.717 174.589 175.328 -0.036 0.000 1.181 228 H CA -0.678 55.295 56.048 -0.124 0.000 1.242 228 H CB 2.036 31.737 29.762 -0.103 0.000 1.652 228 H HN 0.663 nan 8.280 nan 0.000 0.548 229 A N 2.357 125.194 122.820 0.029 0.000 2.547 229 A HA 0.527 4.847 4.320 0.000 0.000 0.279 229 A C -1.728 175.760 177.584 -0.161 0.000 1.088 229 A CA -0.529 51.568 52.037 0.101 0.000 0.796 229 A CB 0.306 19.527 19.000 0.368 0.000 1.308 229 A HN 0.511 nan 8.150 nan 0.000 0.415 230 Y N 0.150 120.577 120.300 0.211 0.000 2.659 230 Y HA 0.654 5.204 4.550 0.000 0.000 0.333 230 Y C 1.489 177.494 175.900 0.176 0.000 1.064 230 Y CA 0.074 58.292 58.100 0.196 0.000 1.141 230 Y CB 2.263 40.877 38.460 0.257 0.000 1.316 230 Y HN 0.604 nan 8.280 nan 0.000 0.509 231 T N -3.898 110.834 114.554 0.298 0.000 3.058 231 T HA 0.138 4.488 4.350 0.000 0.000 0.278 231 T C -0.062 174.717 174.700 0.131 0.000 0.974 231 T CA -0.224 61.999 62.100 0.205 0.000 0.893 231 T CB -0.411 68.596 68.868 0.231 0.000 1.138 231 T HN 0.454 nan 8.240 nan 0.000 0.529 232 S N 1.593 117.338 115.700 0.075 0.000 2.523 232 S HA 0.470 4.940 4.470 0.000 0.000 0.275 232 S C 0.101 174.700 174.600 -0.001 0.000 1.281 232 S CA -0.879 57.280 58.200 -0.069 0.000 1.050 232 S CB 1.265 64.270 63.200 -0.325 0.000 0.937 232 S HN 0.344 nan 8.310 nan 0.000 0.492 233 K N 1.390 121.812 120.400 0.038 0.000 2.143 233 K HA 0.471 4.791 4.320 0.000 0.000 0.239 233 K C 0.700 177.350 176.600 0.083 0.000 1.048 233 K CA -0.228 56.118 56.287 0.098 0.000 0.867 233 K CB 0.200 32.759 32.500 0.099 0.000 1.088 233 K HN 0.835 nan 8.250 nan 0.000 0.510 234 A N 1.535 124.434 122.820 0.132 0.000 2.386 234 A HA 0.228 4.548 4.320 0.000 0.000 0.248 234 A C -2.224 175.368 177.584 0.013 0.000 1.082 234 A CA -1.178 50.935 52.037 0.126 0.000 0.789 234 A CB -0.476 18.592 19.000 0.113 0.000 1.025 234 A HN 0.348 nan 8.150 nan 0.000 0.490 235 P HA 0.061 nan 4.420 nan 0.000 0.261 235 P C -0.181 177.026 177.300 -0.155 0.000 1.183 235 P CA 0.768 63.726 63.100 -0.237 0.000 0.761 235 P CB 0.209 31.636 31.700 -0.455 0.000 0.785 236 H N 1.517 120.580 119.070 -0.012 0.000 2.592 236 H HA 0.375 4.931 4.556 0.000 0.000 0.265 236 H C 0.261 175.599 175.328 0.017 0.000 0.955 236 H CA 0.053 56.101 56.048 0.001 0.000 1.175 236 H CB 0.297 30.064 29.762 0.008 0.000 1.433 236 H HN 0.203 nan 8.280 nan 0.000 0.537 237 K N 0.335 120.664 120.400 -0.117 0.000 2.523 237 K HA 0.425 4.745 4.320 0.000 0.000 0.257 237 K C -1.595 175.019 176.600 0.024 0.000 0.932 237 K CA -0.835 55.496 56.287 0.073 0.000 0.812 237 K CB 1.988 34.636 32.500 0.245 0.000 1.326 237 K HN 0.088 nan 8.250 nan 0.000 0.433 238 K N 1.419 121.845 120.400 0.044 0.000 2.316 238 K HA 0.399 4.719 4.320 0.000 0.000 0.251 238 K C -0.601 176.088 176.600 0.147 0.000 0.934 238 K CA -0.807 55.504 56.287 0.041 0.000 0.802 238 K CB 2.135 34.609 32.500 -0.043 0.000 1.171 238 K HN 0.824 nan 8.250 nan 0.000 0.426 239 T N -1.973 112.667 114.554 0.143 0.000 2.768 239 T HA 0.312 4.662 4.350 0.000 0.000 0.268 239 T C 1.055 175.805 174.700 0.084 0.000 0.969 239 T CA -0.724 61.447 62.100 0.118 0.000 1.008 239 T CB 0.146 69.039 68.868 0.043 0.000 1.371 239 T HN 0.525 nan 8.240 nan 0.000 0.587 240 F N 0.429 120.383 119.950 0.008 0.000 2.604 240 F HA 0.262 4.789 4.527 0.000 0.000 0.298 240 F C 1.694 177.469 175.800 -0.042 0.000 1.131 240 F CA 0.889 58.889 58.000 -0.001 0.000 1.457 240 F CB -0.451 38.544 39.000 -0.010 0.000 1.095 240 F HN 0.783 nan 8.300 nan 0.000 0.574 241 E N -1.232 118.534 120.200 -0.725 0.000 2.568 241 E HA 0.151 4.501 4.350 0.000 0.000 0.220 241 E C -0.441 175.875 176.600 -0.473 0.000 0.869 241 E CA -0.332 55.644 56.400 -0.707 0.000 1.268 241 E CB -0.287 28.692 29.700 -1.202 0.000 1.252 241 E HN 0.488 nan 8.360 nan 0.000 0.606 242 Y N 0.270 120.408 120.300 -0.269 0.000 2.429 242 Y HA 0.454 5.004 4.550 0.000 0.000 0.342 242 Y C -0.791 175.027 175.900 -0.137 0.000 1.004 242 Y CA -1.299 56.585 58.100 -0.360 0.000 1.075 242 Y CB 1.780 39.804 38.460 -0.726 0.000 1.214 242 Y HN -0.068 nan 8.280 nan 0.000 0.455 243 Y N 2.280 122.404 120.300 -0.293 0.000 2.328 243 Y HA 0.322 4.872 4.550 0.000 0.000 0.333 243 Y C -1.001 174.651 175.900 -0.414 0.000 0.958 243 Y CA -1.040 56.904 58.100 -0.260 0.000 1.167 243 Y CB 1.170 39.529 38.460 -0.168 0.000 1.151 243 Y HN 0.539 nan 8.280 nan 0.000 0.470 244 Y N 3.060 123.262 120.300 -0.163 0.000 2.330 244 Y HA 0.378 4.928 4.550 0.000 0.000 0.336 244 Y C -0.166 175.390 175.900 -0.573 0.000 1.036 244 Y CA -0.604 57.304 58.100 -0.320 0.000 1.125 244 Y CB 1.467 39.766 38.460 -0.269 0.000 1.194 244 Y HN 0.477 nan 8.280 nan 0.000 0.469 245 Q N 2.006 121.683 119.800 -0.204 0.000 2.397 245 Q HA 0.307 4.647 4.340 0.000 0.000 0.275 245 Q C -1.174 174.879 176.000 0.087 0.000 1.090 245 Q CA -1.087 54.623 55.803 -0.154 0.000 0.809 245 Q CB 2.722 31.361 28.738 -0.165 0.000 1.362 245 Q HN 0.615 nan 8.270 nan 0.000 0.431 246 E N 1.243 121.573 120.200 0.217 0.000 2.373 246 E HA 0.306 4.656 4.350 0.000 0.000 0.263 246 E C -0.875 175.770 176.600 0.074 0.000 1.073 246 E CA -0.101 56.397 56.400 0.164 0.000 0.894 246 E CB 0.839 30.627 29.700 0.146 0.000 1.008 246 E HN 0.312 nan 8.360 nan 0.000 0.420 247 L N 2.349 123.611 121.223 0.066 0.000 2.346 247 L HA 0.297 4.637 4.340 0.000 0.000 0.274 247 L C 0.110 177.052 176.870 0.119 0.000 1.007 247 L CA -0.938 53.935 54.840 0.056 0.000 0.818 247 L CB 1.563 43.620 42.059 -0.004 0.000 1.284 247 L HN 0.380 nan 8.230 nan 0.000 0.424 248 E N 3.398 123.684 120.200 0.143 0.000 2.366 248 E HA 0.252 4.602 4.350 0.000 0.000 0.266 248 E C -2.253 174.513 176.600 0.276 0.000 1.051 248 E CA -1.651 54.849 56.400 0.166 0.000 0.884 248 E CB 0.631 30.417 29.700 0.143 0.000 1.006 248 E HN 0.255 nan 8.360 nan 0.000 0.417 249 P HA 0.122 nan 4.420 nan 0.000 0.274 249 P C -2.172 175.129 177.300 0.002 0.000 1.246 249 P CA -1.364 61.817 63.100 0.135 0.000 0.795 249 P CB 0.138 31.865 31.700 0.044 0.000 1.006 250 P HA -0.166 nan 4.420 nan 0.000 0.219 250 P C 1.269 178.436 177.300 -0.222 0.000 1.146 250 P CA 1.473 64.270 63.100 -0.505 0.000 0.808 250 P CB -0.070 31.197 31.700 -0.720 0.000 0.779 251 E N -0.305 119.808 120.200 -0.144 0.000 2.114 251 E HA -0.237 4.113 4.350 0.000 0.000 0.199 251 E C 1.904 178.443 176.600 -0.103 0.000 1.008 251 E CA 1.372 57.712 56.400 -0.100 0.000 0.810 251 E CB -1.130 28.538 29.700 -0.053 0.000 0.739 251 E HN 0.350 nan 8.360 nan 0.000 0.456 252 D N -0.170 120.199 120.400 -0.052 0.000 2.123 252 D HA -0.199 4.441 4.640 0.000 0.000 0.196 252 D C 1.972 178.233 176.300 -0.065 0.000 0.992 252 D CA 1.260 55.246 54.000 -0.023 0.000 0.833 252 D CB -0.056 40.773 40.800 0.047 0.000 0.954 252 D HN 0.227 nan 8.370 nan 0.000 0.455 253 M N 0.038 119.580 119.600 -0.097 0.000 2.159 253 M HA -0.151 4.329 4.480 0.000 0.000 0.263 253 M C 2.116 178.067 176.300 -0.582 0.000 1.063 253 M CA 1.184 56.337 55.300 -0.246 0.000 1.110 253 M CB 0.062 32.527 32.600 -0.226 0.000 1.374 253 M HN 0.014 nan 8.290 nan 0.000 0.411 254 L N -0.397 120.530 121.223 -0.493 0.000 2.131 254 L HA -0.118 4.222 4.340 0.000 0.000 0.206 254 L C 2.222 178.863 176.870 -0.383 0.000 1.087 254 L CA 1.145 55.680 54.840 -0.508 0.000 0.767 254 L CB -0.532 41.374 42.059 -0.256 0.000 0.917 254 L HN 0.304 nan 8.230 nan 0.000 0.441 255 E N -0.233 119.813 120.200 -0.257 0.000 2.160 255 E HA -0.277 4.073 4.350 0.000 0.000 0.195 255 E C 2.230 178.753 176.600 -0.128 0.000 0.991 255 E CA 1.130 57.413 56.400 -0.194 0.000 0.810 255 E CB 0.063 29.699 29.700 -0.107 0.000 0.742 255 E HN 0.454 nan 8.360 nan 0.000 0.466 256 Q N -0.738 119.015 119.800 -0.080 0.000 2.084 256 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 256 Q C 1.796 177.900 176.000 0.175 0.000 0.978 256 Q CA 1.167 57.002 55.803 0.054 0.000 0.844 256 Q CB -0.044 28.760 28.738 0.110 0.000 0.898 256 Q HN 0.282 nan 8.270 nan 0.000 0.426 257 F N 0.920 120.780 119.950 -0.150 0.000 2.146 257 F HA -0.122 4.405 4.527 0.000 0.000 0.298 257 F C 2.276 177.959 175.800 -0.195 0.000 1.096 257 F CA 1.189 59.108 58.000 -0.134 0.000 1.275 257 F CB -0.707 38.241 39.000 -0.088 0.000 1.008 257 F HN 0.049 nan 8.300 nan 0.000 0.480 258 K N 0.006 120.243 120.400 -0.272 0.000 2.062 258 K HA -0.118 4.202 4.320 0.000 0.000 0.205 258 K C 1.915 178.448 176.600 -0.112 0.000 1.051 258 K CA 1.805 57.877 56.287 -0.359 0.000 0.941 258 K CB -0.305 31.780 32.500 -0.691 0.000 0.719 258 K HN 0.098 nan 8.250 nan 0.000 0.440 259 T N 0.785 115.292 114.554 -0.078 0.000 2.635 259 T HA -0.142 4.208 4.350 0.000 0.000 0.267 259 T C 1.845 176.554 174.700 0.015 0.000 1.040 259 T CA 1.756 63.846 62.100 -0.017 0.000 1.156 259 T CB -0.272 68.596 68.868 0.001 0.000 0.863 259 T HN 0.038 nan 8.240 nan 0.000 0.430 260 V N 1.615 121.547 119.914 0.030 0.000 2.515 260 V HA -0.093 4.027 4.120 0.000 0.000 0.250 260 V C 2.573 178.689 176.094 0.037 0.000 1.058 260 V CA 1.395 63.718 62.300 0.039 0.000 1.064 260 V CB -0.631 31.213 31.823 0.034 0.000 0.675 260 V HN 0.239 nan 8.190 nan 0.000 0.461 261 R N 1.575 122.098 120.500 0.037 0.000 2.096 261 R HA -0.078 4.262 4.340 0.000 0.000 0.235 261 R C 2.051 178.379 176.300 0.048 0.000 1.127 261 R CA 1.952 58.083 56.100 0.052 0.000 0.968 261 R CB -0.880 29.477 30.300 0.095 0.000 0.861 261 R HN 0.436 nan 8.270 nan 0.000 0.440 262 A N 0.082 122.925 122.820 0.038 0.000 1.970 262 A HA 0.059 4.379 4.320 0.000 0.000 0.216 262 A C 2.205 179.812 177.584 0.039 0.000 1.170 262 A CA 0.884 52.941 52.037 0.034 0.000 0.645 262 A CB -0.378 18.637 19.000 0.025 0.000 0.816 262 A HN 0.334 nan 8.150 nan 0.000 0.447 263 L N -0.504 120.748 121.223 0.048 0.000 2.131 263 L HA -0.166 4.174 4.340 0.000 0.000 0.210 263 L C 2.314 179.227 176.870 0.071 0.000 1.092 263 L CA 1.153 56.032 54.840 0.065 0.000 0.759 263 L CB -0.472 41.636 42.059 0.082 0.000 0.903 263 L HN 0.387 nan 8.230 nan 0.000 0.435 264 I N -0.876 119.733 120.570 0.065 0.000 2.439 264 I HA -0.207 3.963 4.170 0.000 0.000 0.251 264 I C 2.620 178.757 176.117 0.032 0.000 1.139 264 I CA 0.918 62.259 61.300 0.067 0.000 1.438 264 I CB -0.252 37.786 38.000 0.063 0.000 1.085 264 I HN 0.182 nan 8.210 nan 0.000 0.427 265 R N 0.455 120.963 120.500 0.014 0.000 2.153 265 R HA -0.087 4.253 4.340 0.000 0.000 0.218 265 R C 1.905 178.187 176.300 -0.030 0.000 1.072 265 R CA 0.889 56.972 56.100 -0.027 0.000 0.990 265 R CB -0.122 30.175 30.300 -0.006 0.000 0.889 265 R HN 0.475 nan 8.270 nan 0.000 0.452 266 Q N 0.313 120.116 119.800 0.004 0.000 2.424 266 Q HA 0.019 4.359 4.340 0.000 0.000 0.204 266 Q C 0.724 176.734 176.000 0.016 0.000 0.933 266 Q CA 0.208 56.017 55.803 0.010 0.000 0.929 266 Q CB 0.637 29.392 28.738 0.028 0.000 1.037 266 Q HN 0.158 nan 8.270 nan 0.000 0.511 267 S N -0.130 115.586 115.700 0.026 0.000 2.655 267 S HA 0.206 4.676 4.470 0.000 0.000 0.265 267 S C -1.892 172.692 174.600 -0.027 0.000 1.240 267 S CA -1.259 56.970 58.200 0.049 0.000 0.986 267 S CB 0.679 63.947 63.200 0.114 0.000 0.985 267 S HN -0.180 nan 8.310 nan 0.000 0.562 268 P HA 0.076 nan 4.420 nan 0.000 0.220 268 P C -0.370 176.641 177.300 -0.482 0.000 1.148 268 P CA 1.011 63.912 63.100 -0.332 0.000 0.803 268 P CB -0.119 31.278 31.700 -0.505 0.000 0.782 269 F N -0.056 119.844 119.950 -0.082 0.000 2.319 269 F HA 0.313 4.840 4.527 0.000 0.000 0.356 269 F C -1.472 174.284 175.800 -0.073 0.000 1.100 269 F CA -2.382 55.584 58.000 -0.056 0.000 1.220 269 F CB 0.871 39.850 39.000 -0.034 0.000 1.506 269 F HN -0.045 nan 8.300 nan 0.000 0.512 270 P HA -0.123 nan 4.420 nan 0.000 0.229 270 P C 0.685 177.816 177.300 -0.282 0.000 1.160 270 P CA 1.421 64.387 63.100 -0.224 0.000 0.777 270 P CB 0.286 31.736 31.700 -0.417 0.000 0.814 271 H N -1.030 118.098 119.070 0.096 0.000 2.528 271 H HA 0.299 4.855 4.556 0.000 0.000 0.282 271 H C 0.776 176.153 175.328 0.082 0.000 1.097 271 H CA -0.522 55.571 56.048 0.075 0.000 1.121 271 H CB 0.010 29.810 29.762 0.063 0.000 1.590 271 H HN 0.142 nan 8.280 nan 0.000 0.553 272 L N 3.684 125.012 121.223 0.174 0.000 2.453 272 L HA 0.096 4.436 4.340 0.000 0.000 0.272 272 L C -1.715 175.203 176.870 0.079 0.000 1.182 272 L CA -1.576 53.347 54.840 0.139 0.000 0.858 272 L CB 0.230 42.362 42.059 0.121 0.000 1.120 272 L HN -0.049 nan 8.230 nan 0.000 0.474 273 P HA 0.057 nan 4.420 nan 0.000 0.268 273 P C -0.846 176.344 177.300 -0.183 0.000 1.205 273 P CA -0.375 62.652 63.100 -0.121 0.000 0.771 273 P CB 0.999 32.576 31.700 -0.204 0.000 0.858 274 L N 4.552 125.619 121.223 -0.261 0.000 2.298 274 L HA 0.395 4.735 4.340 0.000 0.000 0.284 274 L C -0.700 175.982 176.870 -0.314 0.000 1.013 274 L CA -0.352 54.375 54.840 -0.188 0.000 0.824 274 L CB 0.221 42.221 42.059 -0.098 0.000 1.221 274 L HN 0.324 nan 8.230 nan 0.000 0.418 275 H N 6.345 125.456 119.070 0.068 0.000 2.488 275 H HA 0.416 4.972 4.556 0.000 0.000 0.322 275 H C -0.477 174.808 175.328 -0.072 0.000 1.078 275 H CA -0.741 55.311 56.048 0.007 0.000 1.260 275 H CB 1.825 31.652 29.762 0.108 0.000 1.425 275 H HN 0.425 nan 8.280 nan 0.000 0.471 276 I N 4.016 124.571 120.570 -0.025 0.000 2.281 276 I HA -0.017 4.153 4.170 0.000 0.000 0.293 276 I C 1.573 177.685 176.117 -0.008 0.000 1.085 276 I CA -0.109 61.133 61.300 -0.097 0.000 1.257 276 I CB 0.315 38.113 38.000 -0.336 0.000 1.430 276 I HN 0.601 nan 8.210 nan 0.000 0.489 277 T N 1.868 116.388 114.554 -0.057 0.000 3.065 277 T HA 0.244 4.594 4.350 0.000 0.000 0.252 277 T C 0.572 175.185 174.700 -0.145 0.000 1.099 277 T CA 0.140 62.123 62.100 -0.195 0.000 1.063 277 T CB 0.320 68.962 68.868 -0.376 0.000 0.948 277 T HN 0.514 nan 8.240 nan 0.000 0.506 278 E N 0.524 120.669 120.200 -0.092 0.000 2.290 278 E HA 0.517 4.867 4.350 0.000 0.000 0.274 278 E C -1.910 174.501 176.600 -0.315 0.000 0.889 278 E CA -1.117 55.028 56.400 -0.426 0.000 0.760 278 E CB 2.312 31.317 29.700 -1.158 0.000 1.206 278 E HN 0.538 nan 8.360 nan 0.000 0.419 279 Y N 1.631 121.666 120.300 -0.441 0.000 2.482 279 Y HA 0.657 5.207 4.550 0.000 0.000 0.334 279 Y C -1.474 174.170 175.900 -0.425 0.000 1.091 279 Y CA -0.510 57.309 58.100 -0.467 0.000 1.027 279 Y CB 1.588 40.078 38.460 0.051 0.000 1.306 279 Y HN 0.618 nan 8.280 nan 0.000 0.446 280 N N 0.638 119.047 118.700 -0.485 0.000 3.227 280 N HA 0.260 5.000 4.740 0.000 0.000 0.241 280 N C 0.158 175.711 175.510 0.073 0.000 1.480 280 N CA -0.166 52.721 53.050 -0.272 0.000 0.886 280 N CB 1.560 39.838 38.487 -0.348 0.000 1.406 280 N HN 0.850 nan 8.380 nan 0.000 0.514 281 T N -1.217 113.342 114.554 0.009 0.000 2.542 281 T HA -0.066 4.284 4.350 0.000 0.000 0.257 281 T C 1.135 175.899 174.700 0.106 0.000 1.111 281 T CA 1.070 63.093 62.100 -0.129 0.000 1.203 281 T CB -0.653 68.017 68.868 -0.330 0.000 0.866 281 T HN 0.369 nan 8.240 nan 0.000 0.399 282 S N 1.069 116.887 115.700 0.197 0.000 2.586 282 S HA 0.328 4.798 4.470 0.000 0.000 0.274 282 S C 0.524 175.255 174.600 0.219 0.000 1.281 282 S CA -0.892 57.361 58.200 0.088 0.000 1.035 282 S CB 0.597 63.787 63.200 -0.017 0.000 0.962 282 S HN 0.568 nan 8.310 nan 0.000 0.512 283 Y N 2.208 122.499 120.300 -0.015 0.000 2.461 283 Y HA 0.420 4.970 4.550 0.000 0.000 0.277 283 Y C 0.781 176.834 175.900 0.255 0.000 1.182 283 Y CA -0.670 57.199 58.100 -0.385 0.000 1.276 283 Y CB -0.960 36.886 38.460 -1.023 0.000 1.087 283 Y HN 0.487 nan 8.280 nan 0.000 0.519 284 S N 2.995 118.869 115.700 0.290 0.000 2.462 284 S HA 0.377 4.847 4.470 0.000 0.000 0.294 284 S C -2.121 172.260 174.600 -0.365 0.000 1.144 284 S CA -1.772 56.491 58.200 0.105 0.000 1.088 284 S CB 1.266 64.447 63.200 -0.032 0.000 1.009 284 S HN 0.094 nan 8.310 nan 0.000 0.484 285 P HA 0.192 nan 4.420 nan 0.000 0.255 285 P C 0.362 177.337 177.300 -0.540 0.000 1.357 285 P CA 0.185 62.654 63.100 -1.052 0.000 0.839 285 P CB -0.801 30.645 31.700 -0.423 0.000 1.356 286 I N -5.112 115.194 120.570 -0.440 0.000 3.578 286 I HA 0.404 4.574 4.170 0.000 0.000 0.321 286 I C -0.448 175.475 176.117 -0.323 0.000 1.510 286 I CA -0.587 60.533 61.300 -0.300 0.000 1.002 286 I CB -0.074 37.806 38.000 -0.200 0.000 1.427 286 I HN -0.282 nan 8.210 nan 0.000 0.575 287 N N 3.302 121.681 118.700 -0.534 0.000 2.439 287 N HA 0.380 5.120 4.740 0.000 0.000 0.249 287 N C -1.850 173.191 175.510 -0.782 0.000 1.003 287 N CA -2.103 50.572 53.050 -0.625 0.000 0.942 287 N CB 1.787 39.912 38.487 -0.603 0.000 1.115 287 N HN -0.040 nan 8.380 nan 0.000 0.505 288 P HA -0.172 nan 4.420 nan 0.000 0.221 288 P C 1.516 178.438 177.300 -0.630 0.000 1.141 288 P CA 0.543 63.289 63.100 -0.590 0.000 0.794 288 P CB 0.480 31.890 31.700 -0.483 0.000 0.764 289 V N 0.187 119.756 119.914 -0.575 0.000 2.324 289 V HA -0.301 3.819 4.120 0.000 0.000 0.250 289 V C 2.081 177.943 176.094 -0.387 0.000 1.060 289 V CA 2.123 64.153 62.300 -0.449 0.000 1.042 289 V CB -1.048 30.589 31.823 -0.309 0.000 0.650 289 V HN 0.238 nan 8.190 nan 0.000 0.450 290 H N -0.160 118.727 119.070 -0.305 0.000 2.457 290 H HA -0.094 4.462 4.556 0.000 0.000 0.297 290 H C 1.846 177.025 175.328 -0.249 0.000 1.092 290 H CA 1.541 57.462 56.048 -0.211 0.000 1.309 290 H CB -0.519 29.120 29.762 -0.205 0.000 1.382 290 H HN 0.534 nan 8.280 nan 0.000 0.535 291 D N 0.808 120.991 120.400 -0.362 0.000 2.355 291 D HA -0.024 4.616 4.640 0.000 0.000 0.218 291 D C 1.127 177.035 176.300 -0.654 0.000 1.004 291 D CA 0.465 54.169 54.000 -0.493 0.000 0.880 291 D CB 0.102 40.480 40.800 -0.703 0.000 0.911 291 D HN 0.468 nan 8.370 nan 0.000 0.528 292 T N -3.129 111.062 114.554 -0.604 0.000 2.912 292 T HA 0.586 4.936 4.350 0.000 0.000 0.280 292 T C 1.447 176.046 174.700 -0.168 0.000 0.989 292 T CA -0.370 61.411 62.100 -0.531 0.000 0.995 292 T CB 1.994 70.522 68.868 -0.567 0.000 1.077 292 T HN -0.129 nan 8.240 nan 0.000 0.531 293 A N 0.303 123.092 122.820 -0.051 0.000 1.972 293 A HA 0.059 4.379 4.320 0.000 0.000 0.219 293 A C 2.178 179.796 177.584 0.057 0.000 1.169 293 A CA 1.386 53.449 52.037 0.043 0.000 0.635 293 A CB -1.102 17.949 19.000 0.086 0.000 0.810 293 A HN 0.914 nan 8.150 nan 0.000 0.446 294 L N 0.090 121.328 121.223 0.026 0.000 2.042 294 L HA -0.232 4.108 4.340 0.000 0.000 0.210 294 L C 2.257 179.194 176.870 0.111 0.000 1.076 294 L CA 2.167 57.050 54.840 0.073 0.000 0.749 294 L CB -0.474 41.606 42.059 0.036 0.000 0.893 294 L HN 0.540 nan 8.230 nan 0.000 0.432 295 N N -0.454 118.278 118.700 0.054 0.000 2.104 295 N HA -0.237 4.503 4.740 0.000 0.000 0.190 295 N C 1.769 177.375 175.510 0.160 0.000 1.024 295 N CA 1.428 54.540 53.050 0.104 0.000 0.853 295 N CB -0.017 38.521 38.487 0.085 0.000 1.008 295 N HN 0.556 nan 8.380 nan 0.000 0.424 296 A N 1.050 123.938 122.820 0.114 0.000 1.855 296 A HA 0.018 4.338 4.320 0.000 0.000 0.215 296 A C 2.411 180.043 177.584 0.080 0.000 1.191 296 A CA 1.793 53.887 52.037 0.096 0.000 0.613 296 A CB -1.040 18.022 19.000 0.103 0.000 0.829 296 A HN 0.420 nan 8.150 nan 0.000 0.442 297 A N -1.445 121.451 122.820 0.126 0.000 1.892 297 A HA -0.221 4.099 4.320 0.000 0.000 0.218 297 A C 2.169 179.779 177.584 0.044 0.000 1.188 297 A CA 1.872 53.992 52.037 0.138 0.000 0.631 297 A CB -1.023 18.096 19.000 0.198 0.000 0.822 297 A HN 0.740 nan 8.150 nan 0.000 0.447 298 Y N -0.677 119.627 120.300 0.007 0.000 2.128 298 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 298 Y C 2.021 177.875 175.900 -0.076 0.000 1.154 298 Y CA 2.150 60.250 58.100 -0.001 0.000 1.149 298 Y CB -0.121 38.372 38.460 0.056 0.000 0.976 298 Y HN 0.263 nan 8.280 nan 0.000 0.505 299 I N -0.424 120.248 120.570 0.170 0.000 3.030 299 I HA -0.034 4.136 4.170 0.000 0.000 0.270 299 I C 2.383 178.339 176.117 -0.268 0.000 1.211 299 I CA 0.914 62.296 61.300 0.137 0.000 1.479 299 I CB -0.423 37.752 38.000 0.292 0.000 1.105 299 I HN 0.279 nan 8.210 nan 0.000 0.447 300 A N 0.673 123.196 122.820 -0.494 0.000 1.892 300 A HA -0.301 4.019 4.320 0.000 0.000 0.218 300 A C 2.373 179.169 177.584 -1.314 0.000 1.188 300 A CA 2.140 53.627 52.037 -0.917 0.000 0.631 300 A CB -0.570 17.906 19.000 -0.873 0.000 0.822 300 A HN 0.331 nan 8.150 nan 0.000 0.447 301 R N 0.215 119.949 120.500 -1.276 0.000 2.103 301 R HA -0.128 4.212 4.340 0.000 0.000 0.242 301 R C 1.660 177.727 176.300 -0.389 0.000 1.142 301 R CA 2.005 57.676 56.100 -0.716 0.000 0.960 301 R CB -0.650 29.453 30.300 -0.330 0.000 0.858 301 R HN 0.495 nan 8.270 nan 0.000 0.439 302 I N 0.541 120.902 120.570 -0.348 0.000 2.394 302 I HA -0.189 3.981 4.170 0.000 0.000 0.251 302 I C 2.125 178.170 176.117 -0.120 0.000 1.136 302 I CA 1.014 62.169 61.300 -0.241 0.000 1.425 302 I CB -1.088 36.854 38.000 -0.097 0.000 1.079 302 I HN 0.184 nan 8.210 nan 0.000 0.425 303 L N -0.223 120.839 121.223 -0.268 0.000 2.093 303 L HA -0.157 4.183 4.340 0.000 0.000 0.208 303 L C 2.736 179.540 176.870 -0.110 0.000 1.085 303 L CA 1.023 55.644 54.840 -0.365 0.000 0.755 303 L CB -0.750 40.308 42.059 -1.667 0.000 0.904 303 L HN 0.164 nan 8.230 nan 0.000 0.435 304 S N -0.296 115.311 115.700 -0.154 0.000 2.359 304 S HA -0.224 4.246 4.470 0.000 0.000 0.222 304 S C 1.871 176.652 174.600 0.301 0.000 1.038 304 S CA 1.899 60.262 58.200 0.271 0.000 1.051 304 S CB 0.008 63.396 63.200 0.313 0.000 0.944 304 S HN 0.481 nan 8.310 nan 0.000 0.433 305 E N -1.132 119.136 120.200 0.113 0.000 2.364 305 E HA 0.169 4.519 4.350 0.000 0.000 0.203 305 E C 2.190 178.742 176.600 -0.080 0.000 0.888 305 E CA 0.375 56.793 56.400 0.030 0.000 0.989 305 E CB -0.361 29.354 29.700 0.025 0.000 0.985 305 E HN 0.525 nan 8.360 nan 0.000 0.499 306 G N 1.560 110.237 108.800 -0.206 0.000 2.597 306 G HA2 -0.341 3.619 3.960 0.000 0.000 0.222 306 G HA3 -0.341 3.619 3.960 0.000 0.000 0.222 306 G C 1.492 176.238 174.900 -0.257 0.000 1.135 306 G CA 1.195 45.988 45.100 -0.512 0.000 0.759 306 G HN 0.394 nan 8.290 nan 0.000 0.595 307 G N 0.028 108.862 108.800 0.056 0.000 2.679 307 G HA2 0.005 3.965 3.960 0.000 0.000 0.212 307 G HA3 0.005 3.965 3.960 0.000 0.000 0.212 307 G C 1.236 176.124 174.900 -0.020 0.000 1.137 307 G CA 0.989 46.208 45.100 0.199 0.000 0.787 307 G HN 0.363 nan 8.290 nan 0.000 0.534 308 D N -0.509 119.754 120.400 -0.228 0.000 2.269 308 D HA -0.017 4.623 4.640 0.000 0.000 0.208 308 D C 1.375 177.391 176.300 -0.474 0.000 0.963 308 D CA 0.792 54.520 54.000 -0.452 0.000 0.864 308 D CB -0.004 40.298 40.800 -0.830 0.000 0.936 308 D HN 0.598 nan 8.370 nan 0.000 0.505 309 Y N -0.470 119.859 120.300 0.048 0.000 2.609 309 Y HA 0.126 4.676 4.550 0.000 0.000 0.281 309 Y C 1.047 176.935 175.900 -0.021 0.000 1.132 309 Y CA -0.454 57.669 58.100 0.038 0.000 1.264 309 Y CB 0.756 39.280 38.460 0.106 0.000 1.325 309 Y HN -0.219 nan 8.280 nan 0.000 0.514 310 V N -2.391 117.558 119.914 0.059 0.000 2.960 310 V HA 0.382 4.502 4.120 0.000 0.000 0.315 310 V C -0.042 176.048 176.094 -0.006 0.000 1.087 310 V CA -0.794 61.469 62.300 -0.061 0.000 0.982 310 V CB 2.139 33.788 31.823 -0.291 0.000 1.039 310 V HN 0.149 nan 8.190 nan 0.000 0.437 311 D N 1.691 122.046 120.400 -0.075 0.000 2.289 311 D HA 0.087 4.727 4.640 0.000 0.000 0.207 311 D C 0.735 176.975 176.300 -0.101 0.000 0.966 311 D CA 1.533 55.465 54.000 -0.114 0.000 0.868 311 D CB 0.679 41.341 40.800 -0.230 0.000 0.943 311 D HN 0.880 nan 8.370 nan 0.000 0.514 312 S N 0.071 115.828 115.700 0.095 0.000 2.552 312 S HA 0.556 5.026 4.470 0.000 0.000 0.272 312 S C -1.290 173.498 174.600 0.313 0.000 1.150 312 S CA -1.095 57.208 58.200 0.171 0.000 0.849 312 S CB 1.244 64.551 63.200 0.178 0.000 1.113 312 S HN 0.063 nan 8.310 nan 0.000 0.458 313 F N -0.989 119.015 119.950 0.090 0.000 2.574 313 F HA 0.838 5.365 4.527 0.000 0.000 0.313 313 F C -0.395 175.621 175.800 0.359 0.000 1.130 313 F CA -1.071 56.959 58.000 0.050 0.000 0.936 313 F CB 1.663 40.558 39.000 -0.176 0.000 1.219 313 F HN 0.571 nan 8.300 nan 0.000 0.445 314 S N 3.231 119.230 115.700 0.497 0.000 2.532 314 S HA 0.301 4.771 4.470 0.000 0.000 0.318 314 S C -1.218 173.559 174.600 0.294 0.000 1.083 314 S CA -0.450 57.924 58.200 0.290 0.000 1.131 314 S CB -0.068 63.148 63.200 0.026 0.000 0.973 314 S HN 0.651 nan 8.310 nan 0.000 0.468 315 Y N 5.461 125.786 120.300 0.042 0.000 2.713 315 Y HA 0.088 4.638 4.550 0.000 0.000 0.341 315 Y C 0.016 175.743 175.900 -0.288 0.000 1.167 315 Y CA 0.076 57.918 58.100 -0.431 0.000 1.503 315 Y CB 0.268 38.557 38.460 -0.284 0.000 1.199 315 Y HN 0.703 nan 8.280 nan 0.000 0.525 316 W N 9.881 130.592 121.300 -0.981 0.000 2.433 316 W HA 0.275 4.935 4.660 0.000 0.000 0.331 316 W C -0.870 175.028 176.519 -1.034 0.000 1.110 316 W CA -0.100 56.735 57.345 -0.850 0.000 1.450 316 W CB 0.678 29.631 29.460 -0.845 0.000 1.348 316 W HN 0.735 nan 8.180 nan 0.000 0.415 317 T N 1.558 115.690 114.554 -0.703 0.000 2.716 317 T HA 0.343 4.693 4.350 0.000 0.000 0.286 317 T C 0.493 175.088 174.700 -0.175 0.000 1.052 317 T CA -0.711 61.059 62.100 -0.551 0.000 1.024 317 T CB 1.110 69.487 68.868 -0.817 0.000 1.349 317 T HN 0.341 nan 8.240 nan 0.000 0.525 318 F N -0.062 119.668 119.950 -0.368 0.000 2.661 318 F HA 0.501 5.028 4.527 0.000 0.000 0.298 318 F C 0.600 176.286 175.800 -0.190 0.000 1.137 318 F CA 0.186 58.011 58.000 -0.293 0.000 1.454 318 F CB -0.037 38.731 39.000 -0.385 0.000 1.103 318 F HN 0.727 nan 8.300 nan 0.000 0.577 319 S N -0.726 114.375 115.700 -0.998 0.000 2.552 319 S HA 0.237 4.707 4.470 0.000 0.000 0.272 319 S C -0.515 173.720 174.600 -0.609 0.000 1.150 319 S CA -0.721 56.907 58.200 -0.953 0.000 0.849 319 S CB 1.104 63.236 63.200 -1.779 0.000 1.113 319 S HN 0.071 nan 8.310 nan 0.000 0.458 320 D N 1.247 121.407 120.400 -0.400 0.000 2.349 320 D HA 0.128 4.768 4.640 0.000 0.000 0.224 320 D C 0.431 176.632 176.300 -0.164 0.000 1.029 320 D CA 0.479 54.361 54.000 -0.198 0.000 0.879 320 D CB 0.055 40.842 40.800 -0.021 0.000 0.906 320 D HN 0.376 nan 8.370 nan 0.000 0.528 321 V N 2.150 121.850 119.914 -0.356 0.000 2.416 321 V HA 0.037 4.157 4.120 0.000 0.000 0.260 321 V C -0.242 175.869 176.094 0.029 0.000 1.018 321 V CA 0.498 62.668 62.300 -0.217 0.000 1.120 321 V CB -1.078 30.579 31.823 -0.277 0.000 1.081 321 V HN -0.043 nan 8.190 nan 0.000 0.474 322 F N 2.889 122.755 119.950 -0.139 0.000 2.688 322 F HA 0.410 4.937 4.527 0.000 0.000 0.308 322 F C 0.412 176.199 175.800 -0.022 0.000 1.117 322 F CA -0.638 57.321 58.000 -0.069 0.000 0.976 322 F CB 2.213 41.181 39.000 -0.053 0.000 1.291 322 F HN 0.397 nan 8.300 nan 0.000 0.439 323 E N 1.666 121.800 120.200 -0.110 0.000 2.753 323 E HA 0.054 4.404 4.350 0.000 0.000 0.218 323 E C 0.624 177.369 176.600 0.243 0.000 0.956 323 E CA 0.061 56.511 56.400 0.083 0.000 1.244 323 E CB 0.709 30.532 29.700 0.206 0.000 1.114 323 E HN 0.713 nan 8.360 nan 0.000 0.530 324 E N 0.660 120.887 120.200 0.046 0.000 2.209 324 E HA -0.074 4.276 4.350 0.000 0.000 0.196 324 E C 0.960 177.657 176.600 0.162 0.000 0.993 324 E CA 0.880 57.245 56.400 -0.057 0.000 0.819 324 E CB 0.203 29.722 29.700 -0.303 0.000 0.745 324 E HN 0.147 nan 8.360 nan 0.000 0.477 325 M N 1.315 121.000 119.600 0.140 0.000 3.004 325 M HA 0.129 4.609 4.480 0.000 0.000 0.365 325 M C -0.819 175.431 176.300 -0.083 0.000 1.317 325 M CA -0.072 55.261 55.300 0.055 0.000 0.821 325 M CB 0.406 33.006 32.600 -0.000 0.000 1.387 325 M HN -0.090 nan 8.290 nan 0.000 0.501 326 D N 0.025 120.251 120.400 -0.291 0.000 10.655 326 D HA -0.140 4.500 4.640 0.000 0.000 0.358 326 D C -0.770 175.263 176.300 -0.444 0.000 3.091 326 D CA 0.375 53.884 54.000 -0.819 0.000 2.547 326 D CB 0.590 41.082 40.800 -0.513 0.000 1.197 326 D HN 0.098 nan 8.370 nan 0.000 0.966 327 V N 2.160 121.804 119.914 -0.451 0.000 2.655 327 V HA 0.204 4.324 4.120 0.000 0.000 0.300 327 V C -1.516 174.465 176.094 -0.189 0.000 1.044 327 V CA -0.557 61.605 62.300 -0.230 0.000 1.095 327 V CB 0.591 32.319 31.823 -0.158 0.000 0.952 327 V HN 0.411 nan 8.190 nan 0.000 0.485 328 P HA 0.066 nan 4.420 nan 0.000 0.264 328 P C 0.296 177.494 177.300 -0.170 0.000 1.183 328 P CA 0.203 63.063 63.100 -0.399 0.000 0.763 328 P CB 0.319 31.423 31.700 -0.993 0.000 0.807 329 K N 1.365 121.712 120.400 -0.088 0.000 2.404 329 K HA 0.411 4.731 4.320 0.000 0.000 0.194 329 K C 0.448 177.032 176.600 -0.026 0.000 1.023 329 K CA 0.148 56.466 56.287 0.052 0.000 1.094 329 K CB 0.424 32.941 32.500 0.027 0.000 0.841 329 K HN 0.527 nan 8.250 nan 0.000 0.523 330 A N 0.215 122.976 122.820 -0.098 0.000 2.586 330 A HA 0.190 4.510 4.320 0.000 0.000 0.291 330 A C -0.031 177.463 177.584 -0.150 0.000 1.062 330 A CA -0.727 51.228 52.037 -0.137 0.000 0.666 330 A CB 0.365 19.431 19.000 0.110 0.000 1.281 330 A HN 0.004 nan 8.150 nan 0.000 0.421 331 L N 0.593 121.693 121.223 -0.206 0.000 1.971 331 L HA 0.108 4.448 4.340 0.000 0.000 0.215 331 L C 0.367 176.831 176.870 -0.677 0.000 1.072 331 L CA 2.210 56.768 54.840 -0.471 0.000 0.758 331 L CB -0.609 41.095 42.059 -0.592 0.000 0.889 331 L HN 0.570 nan 8.230 nan 0.000 0.433 332 F N 0.773 120.322 119.950 -0.670 0.000 2.361 332 F HA 0.309 4.837 4.527 0.000 0.000 0.364 332 F C 0.686 176.340 175.800 -0.243 0.000 1.117 332 F CA -0.420 57.236 58.000 -0.574 0.000 1.071 332 F CB 0.733 39.191 39.000 -0.904 0.000 1.188 332 F HN 0.246 nan 8.300 nan 0.000 0.464 333 H N 1.296 120.342 119.070 -0.039 0.000 2.985 333 H HA 0.287 4.843 4.556 0.000 0.000 0.246 333 H C 1.012 176.333 175.328 -0.012 0.000 1.181 333 H CA -0.181 55.904 56.048 0.062 0.000 0.972 333 H CB 0.290 30.021 29.762 -0.051 0.000 2.016 333 H HN 0.776 nan 8.280 nan 0.000 0.672 334 G N 0.969 109.467 108.800 -0.505 0.000 2.160 334 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 334 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 334 G C 0.666 175.160 174.900 -0.677 0.000 1.008 334 G CA 0.239 44.975 45.100 -0.606 0.000 0.724 334 G HN 0.891 nan 8.290 nan 0.000 0.514 335 G N -1.121 107.132 108.800 -0.912 0.000 2.483 335 G HA2 0.491 4.451 3.960 0.000 0.000 0.248 335 G HA3 0.491 4.451 3.960 0.000 0.000 0.248 335 G C 0.816 175.475 174.900 -0.401 0.000 1.248 335 G CA -0.299 44.384 45.100 -0.696 0.000 0.838 335 G HN 0.237 nan 8.290 nan 0.000 0.566 336 F N 1.551 121.236 119.950 -0.440 0.000 2.373 336 F HA -0.011 4.516 4.527 0.000 0.000 0.300 336 F C 2.404 177.953 175.800 -0.417 0.000 1.080 336 F CA 0.311 57.912 58.000 -0.666 0.000 1.417 336 F CB -0.307 38.139 39.000 -0.924 0.000 1.070 336 F HN 0.497 nan 8.300 nan 0.000 0.546 337 G N 0.655 109.328 108.800 -0.210 0.000 2.321 337 G HA2 0.069 4.029 3.960 0.000 0.000 0.237 337 G HA3 0.069 4.029 3.960 0.000 0.000 0.237 337 G C 0.890 175.785 174.900 -0.008 0.000 1.282 337 G CA -0.413 44.581 45.100 -0.176 0.000 0.886 337 G HN 0.277 nan 8.290 nan 0.000 0.528 338 L N 1.901 123.130 121.223 0.011 0.000 2.072 338 L HA -0.005 4.335 4.340 0.000 0.000 0.205 338 L C 1.012 177.904 176.870 0.036 0.000 1.079 338 L CA 0.575 55.440 54.840 0.042 0.000 0.752 338 L CB -0.457 41.616 42.059 0.023 0.000 0.906 338 L HN 0.249 nan 8.230 nan 0.000 0.436 339 V N 0.512 120.404 119.914 -0.036 0.000 2.407 339 V HA 0.499 4.619 4.120 0.000 0.000 0.278 339 V C 0.486 176.580 176.094 0.001 0.000 1.037 339 V CA -0.832 61.413 62.300 -0.092 0.000 0.900 339 V CB 1.060 32.839 31.823 -0.073 0.000 0.983 339 V HN 0.195 nan 8.190 nan 0.000 0.459 340 A N 5.123 127.947 122.820 0.008 0.000 2.287 340 A HA 0.685 5.005 4.320 0.000 0.000 0.273 340 A C 0.118 177.754 177.584 0.087 0.000 1.091 340 A CA -0.602 51.434 52.037 -0.002 0.000 0.817 340 A CB 0.211 19.167 19.000 -0.073 0.000 1.069 340 A HN 0.834 nan 8.150 nan 0.000 0.492 341 L N 1.375 122.577 121.223 -0.035 0.000 2.536 341 L HA -0.018 4.322 4.340 0.000 0.000 0.294 341 L C 0.771 177.619 176.870 -0.036 0.000 1.257 341 L CA 0.594 55.378 54.840 -0.093 0.000 0.850 341 L CB -0.162 41.707 42.059 -0.318 0.000 1.105 341 L HN 0.952 nan 8.230 nan 0.000 0.517 342 H N 0.534 119.640 119.070 0.060 0.000 3.109 342 H HA -0.165 4.391 4.556 0.000 0.000 0.245 342 H C 0.962 176.212 175.328 -0.131 0.000 1.187 342 H CA 0.586 56.621 56.048 -0.022 0.000 1.136 342 H CB -1.624 28.111 29.762 -0.045 0.000 1.243 342 H HN 0.803 nan 8.280 nan 0.000 0.328 343 S N -1.430 114.110 115.700 -0.266 0.000 3.521 343 S HA -0.230 4.240 4.470 0.000 0.000 0.328 343 S C 0.678 175.096 174.600 -0.304 0.000 1.165 343 S CA 0.920 58.794 58.200 -0.543 0.000 0.941 343 S CB -1.425 61.524 63.200 -0.418 0.000 0.951 343 S HN 0.489 nan 8.310 nan 0.000 0.539 344 I N 3.176 123.654 120.570 -0.154 0.000 2.379 344 I HA 0.206 4.376 4.170 0.000 0.000 0.290 344 I C -1.756 174.276 176.117 -0.141 0.000 1.063 344 I CA -2.065 59.191 61.300 -0.073 0.000 1.351 344 I CB 0.669 38.710 38.000 0.068 0.000 1.410 344 I HN -0.051 nan 8.210 nan 0.000 0.505 345 P HA 0.162 nan 4.420 nan 0.000 0.276 345 P C -1.041 176.219 177.300 -0.067 0.000 1.230 345 P CA -0.366 62.426 63.100 -0.514 0.000 0.776 345 P CB 0.755 31.845 31.700 -1.017 0.000 0.888 346 K N 3.990 124.406 120.400 0.027 0.000 2.109 346 K HA 0.304 4.624 4.320 0.000 0.000 0.243 346 K C -1.813 174.956 176.600 0.282 0.000 1.006 346 K CA -1.906 54.474 56.287 0.154 0.000 0.917 346 K CB -0.192 32.370 32.500 0.104 0.000 1.081 346 K HN 0.113 nan 8.250 nan 0.000 0.468 347 P HA -0.202 nan 4.420 nan 0.000 0.216 347 P C 0.847 178.300 177.300 0.254 0.000 1.154 347 P CA 1.552 64.820 63.100 0.280 0.000 0.865 347 P CB 0.128 31.898 31.700 0.118 0.000 0.789 348 T N -1.231 113.420 114.554 0.162 0.000 2.788 348 T HA -0.175 4.175 4.350 0.000 0.000 0.268 348 T C 1.413 176.202 174.700 0.148 0.000 1.044 348 T CA 0.987 63.151 62.100 0.108 0.000 1.139 348 T CB -1.062 67.827 68.868 0.034 0.000 0.867 348 T HN 0.090 nan 8.240 nan 0.000 0.454 349 F N 2.076 122.003 119.950 -0.038 0.000 2.091 349 F HA -0.271 4.256 4.527 0.000 0.000 0.299 349 F C 2.464 178.196 175.800 -0.114 0.000 1.103 349 F CA 1.667 59.602 58.000 -0.108 0.000 1.228 349 F CB -0.349 38.513 39.000 -0.230 0.000 0.984 349 F HN 0.326 nan 8.300 nan 0.000 0.477 350 H N -0.138 118.958 119.070 0.043 0.000 2.387 350 H HA -0.069 4.487 4.556 0.000 0.000 0.299 350 H C 2.450 177.323 175.328 -0.758 0.000 1.090 350 H CA 1.074 56.872 56.048 -0.416 0.000 1.332 350 H CB -0.844 28.616 29.762 -0.504 0.000 1.386 350 H HN 0.449 nan 8.280 nan 0.000 0.516 351 A N 1.358 124.027 122.820 -0.252 0.000 1.903 351 A HA -0.214 4.106 4.320 0.000 0.000 0.219 351 A C 2.211 179.761 177.584 -0.058 0.000 1.191 351 A CA 1.686 53.651 52.037 -0.120 0.000 0.638 351 A CB -1.143 17.825 19.000 -0.053 0.000 0.823 351 A HN 0.227 nan 8.150 nan 0.000 0.451 352 F N -0.193 119.661 119.950 -0.159 0.000 2.134 352 F HA -0.124 4.403 4.527 0.000 0.000 0.299 352 F C 2.847 178.629 175.800 -0.029 0.000 1.097 352 F CA 1.851 59.825 58.000 -0.044 0.000 1.264 352 F CB -0.857 38.108 39.000 -0.058 0.000 1.001 352 F HN 0.153 nan 8.300 nan 0.000 0.479 353 T N -0.251 114.261 114.554 -0.070 0.000 2.759 353 T HA -0.189 4.161 4.350 0.000 0.000 0.269 353 T C 1.930 176.752 174.700 0.203 0.000 1.042 353 T CA 1.411 63.475 62.100 -0.059 0.000 1.140 353 T CB -0.462 68.255 68.868 -0.252 0.000 0.864 353 T HN 0.207 nan 8.240 nan 0.000 0.455 354 F N -0.756 119.227 119.950 0.056 0.000 2.234 354 F HA 0.059 4.586 4.527 0.000 0.000 0.296 354 F C 1.951 177.667 175.800 -0.140 0.000 1.089 354 F CA 0.224 58.222 58.000 -0.003 0.000 1.343 354 F CB -0.229 38.789 39.000 0.029 0.000 1.040 354 F HN 0.127 nan 8.300 nan 0.000 0.498 355 F N 0.820 120.688 119.950 -0.136 0.000 2.234 355 F HA -0.183 4.344 4.527 0.000 0.000 0.299 355 F C 2.180 177.793 175.800 -0.312 0.000 1.087 355 F CA 1.294 58.967 58.000 -0.545 0.000 1.340 355 F CB -0.789 37.419 39.000 -1.319 0.000 1.031 355 F HN -0.019 nan 8.300 nan 0.000 0.500 356 N N -0.015 118.816 118.700 0.218 0.000 2.381 356 N HA -0.125 4.615 4.740 0.000 0.000 0.182 356 N C 1.728 177.386 175.510 0.246 0.000 1.025 356 N CA 0.679 54.008 53.050 0.466 0.000 0.888 356 N CB -0.019 38.689 38.487 0.367 0.000 0.965 356 N HN 0.237 nan 8.380 nan 0.000 0.438 357 A N 0.632 123.534 122.820 0.136 0.000 2.238 357 A HA 0.170 4.490 4.320 0.000 0.000 0.208 357 A C 0.873 178.477 177.584 0.033 0.000 1.177 357 A CA -0.091 51.992 52.037 0.078 0.000 0.804 357 A CB -0.047 18.983 19.000 0.050 0.000 0.823 357 A HN 0.182 nan 8.150 nan 0.000 0.482 358 L N -0.591 120.643 121.223 0.019 0.000 2.464 358 L HA 0.413 4.753 4.340 0.000 0.000 0.264 358 L C 1.248 178.181 176.870 0.106 0.000 1.199 358 L CA -0.315 54.517 54.840 -0.013 0.000 0.818 358 L CB 0.383 42.372 42.059 -0.116 0.000 1.102 358 L HN 0.294 nan 8.230 nan 0.000 0.473 359 G N -0.463 108.385 108.800 0.080 0.000 2.535 359 G HA2 0.148 4.108 3.960 0.000 0.000 0.303 359 G HA3 0.148 4.108 3.960 0.000 0.000 0.303 359 G C 0.060 175.072 174.900 0.188 0.000 1.237 359 G CA -0.346 44.821 45.100 0.112 0.000 0.986 359 G HN 0.672 nan 8.290 nan 0.000 0.494 360 D N -0.991 119.503 120.400 0.156 0.000 2.213 360 D HA -0.008 4.632 4.640 0.000 0.000 0.205 360 D C 0.765 177.161 176.300 0.160 0.000 0.961 360 D CA 0.638 54.740 54.000 0.172 0.000 0.853 360 D CB 0.368 41.235 40.800 0.112 0.000 0.967 360 D HN 0.499 nan 8.370 nan 0.000 0.496 361 E N 1.093 121.361 120.200 0.113 0.000 2.105 361 E HA 0.128 4.478 4.350 0.000 0.000 0.285 361 E C -0.791 175.859 176.600 0.083 0.000 1.055 361 E CA -0.555 55.897 56.400 0.087 0.000 0.843 361 E CB 0.566 30.301 29.700 0.058 0.000 1.067 361 E HN -0.116 nan 8.360 nan 0.000 0.398 362 L N 6.716 127.996 121.223 0.095 0.000 2.295 362 L HA 0.140 4.480 4.340 0.000 0.000 0.288 362 L C 0.300 177.200 176.870 0.049 0.000 1.079 362 L CA 0.417 55.299 54.840 0.071 0.000 0.830 362 L CB 0.530 42.648 42.059 0.098 0.000 1.200 362 L HN 0.775 nan 8.230 nan 0.000 0.438 363 L N 5.186 126.435 121.223 0.042 0.000 2.145 363 L HA 0.120 4.461 4.340 0.000 0.000 0.201 363 L C -0.321 176.628 176.870 0.132 0.000 1.075 363 L CA 0.378 55.257 54.840 0.065 0.000 0.773 363 L CB -0.129 41.957 42.059 0.046 0.000 0.936 363 L HN 0.580 nan 8.230 nan 0.000 0.451 364 Y N -0.158 120.112 120.300 -0.050 0.000 2.480 364 Y HA 0.506 5.056 4.550 0.000 0.000 0.329 364 Y C -0.964 174.892 175.900 -0.072 0.000 1.127 364 Y CA -1.183 56.884 58.100 -0.055 0.000 1.037 364 Y CB 1.248 39.668 38.460 -0.066 0.000 1.320 364 Y HN -0.134 nan 8.280 nan 0.000 0.446 365 R N 4.376 124.403 120.500 -0.789 0.000 2.574 365 R HA 0.464 4.804 4.340 0.000 0.000 0.288 365 R C -1.837 173.974 176.300 -0.815 0.000 1.004 365 R CA -0.491 55.232 56.100 -0.628 0.000 0.895 365 R CB 1.441 31.585 30.300 -0.260 0.000 1.191 365 R HN 0.911 nan 8.270 nan 0.000 0.444 366 D N 1.545 121.625 120.400 -0.534 0.000 2.687 366 D HA 0.267 4.907 4.640 0.000 0.000 0.264 366 D C 0.817 177.058 176.300 -0.099 0.000 1.091 366 D CA -0.699 53.150 54.000 -0.252 0.000 1.123 366 D CB 0.634 41.360 40.800 -0.123 0.000 1.407 366 D HN 0.445 nan 8.370 nan 0.000 0.591 367 G N -1.403 107.383 108.800 -0.024 0.000 2.807 367 G HA2 -0.046 3.914 3.960 0.000 0.000 0.207 367 G HA3 -0.046 3.914 3.960 0.000 0.000 0.207 367 G C 0.469 175.420 174.900 0.084 0.000 1.151 367 G CA 0.165 45.327 45.100 0.103 0.000 0.800 367 G HN 0.535 nan 8.290 nan 0.000 0.523 368 E N -1.104 118.889 120.200 -0.344 0.000 2.641 368 E HA 0.287 4.637 4.350 0.000 0.000 0.224 368 E C 0.408 176.013 176.600 -1.658 0.000 0.951 368 E CA -0.134 55.670 56.400 -0.994 0.000 1.102 368 E CB 0.497 29.906 29.700 -0.485 0.000 1.091 368 E HN 0.601 nan 8.360 nan 0.000 0.507 369 M N -0.841 118.016 119.600 -1.239 0.000 2.853 369 M HA 0.493 4.973 4.480 0.000 0.000 0.273 369 M C -2.168 173.923 176.300 -0.348 0.000 1.128 369 M CA -0.969 53.794 55.300 -0.894 0.000 0.814 369 M CB 2.112 34.449 32.600 -0.438 0.000 1.667 369 M HN -0.035 nan 8.290 nan 0.000 0.519 370 I N 1.834 122.277 120.570 -0.211 0.000 2.644 370 I HA 0.752 4.922 4.170 0.000 0.000 0.291 370 I C -2.056 173.940 176.117 -0.201 0.000 1.180 370 I CA -0.785 60.404 61.300 -0.184 0.000 1.040 370 I CB 2.276 40.126 38.000 -0.250 0.000 1.255 370 I HN 0.669 nan 8.210 nan 0.000 0.422 371 V N 5.895 125.737 119.914 -0.119 0.000 2.531 371 V HA 0.649 4.769 4.120 0.000 0.000 0.301 371 V C -0.005 176.043 176.094 -0.077 0.000 1.034 371 V CA -0.275 61.975 62.300 -0.083 0.000 0.865 371 V CB 1.903 33.730 31.823 0.007 0.000 0.995 371 V HN 0.857 nan 8.190 nan 0.000 0.424 372 T N 2.035 116.536 114.554 -0.089 0.000 2.907 372 T HA 0.779 5.129 4.350 0.000 0.000 0.290 372 T C -0.666 174.022 174.700 -0.020 0.000 1.066 372 T CA -0.957 61.118 62.100 -0.042 0.000 1.012 372 T CB 2.504 71.347 68.868 -0.041 0.000 1.184 372 T HN 0.619 nan 8.240 nan 0.000 0.522 373 R N 0.160 120.666 120.500 0.009 0.000 2.599 373 R HA 0.658 4.998 4.340 0.000 0.000 0.295 373 R C -0.669 175.647 176.300 0.028 0.000 0.963 373 R CA -0.814 55.293 56.100 0.011 0.000 0.883 373 R CB 1.460 31.768 30.300 0.014 0.000 1.171 373 R HN 0.639 nan 8.270 nan 0.000 0.450 374 R N 1.398 121.912 120.500 0.023 0.000 2.549 374 R HA 0.265 4.605 4.340 0.000 0.000 0.259 374 R C 0.905 177.223 176.300 0.030 0.000 1.095 374 R CA -0.634 55.486 56.100 0.034 0.000 1.148 374 R CB 0.549 30.867 30.300 0.030 0.000 1.181 374 R HN 0.438 nan 8.270 nan 0.000 0.571 375 K N 1.025 121.445 120.400 0.033 0.000 2.148 375 K HA -0.118 4.202 4.320 0.000 0.000 0.204 375 K C 1.010 177.623 176.600 0.021 0.000 1.050 375 K CA 1.446 57.749 56.287 0.027 0.000 0.942 375 K CB -0.181 32.335 32.500 0.028 0.000 0.724 375 K HN 0.703 nan 8.250 nan 0.000 0.446 376 D N -0.272 120.141 120.400 0.021 0.000 2.371 376 D HA -0.052 4.588 4.640 0.000 0.000 0.221 376 D C 1.121 177.430 176.300 0.015 0.000 0.986 376 D CA 1.058 55.069 54.000 0.018 0.000 0.899 376 D CB -0.162 40.650 40.800 0.019 0.000 0.902 376 D HN 0.285 nan 8.370 nan 0.000 0.530 377 G N -0.007 108.802 108.800 0.014 0.000 2.175 377 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 377 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 377 G C 0.349 175.252 174.900 0.004 0.000 0.982 377 G CA 0.422 45.528 45.100 0.009 0.000 0.641 377 G HN 0.826 nan 8.290 nan 0.000 0.527 378 S N 0.206 115.911 115.700 0.008 0.000 2.603 378 S HA 0.763 5.233 4.470 0.000 0.000 0.268 378 S C 0.441 175.035 174.600 -0.010 0.000 1.317 378 S CA -0.719 57.482 58.200 0.002 0.000 1.012 378 S CB 1.710 64.918 63.200 0.013 0.000 0.926 378 S HN 0.439 nan 8.310 nan 0.000 0.539 379 I N 1.073 121.627 120.570 -0.026 0.000 2.498 379 I HA 0.637 4.807 4.170 0.000 0.000 0.301 379 I C 0.198 176.280 176.117 -0.059 0.000 0.984 379 I CA -0.741 60.534 61.300 -0.042 0.000 1.204 379 I CB 1.229 39.195 38.000 -0.056 0.000 1.362 379 I HN 0.940 nan 8.210 nan 0.000 0.471 380 A N 4.339 127.114 122.820 -0.075 0.000 2.381 380 A HA 0.843 5.163 4.320 0.000 0.000 0.299 380 A C -0.859 176.633 177.584 -0.154 0.000 1.049 380 A CA -0.499 51.473 52.037 -0.108 0.000 0.715 380 A CB 1.538 20.485 19.000 -0.088 0.000 1.222 380 A HN 0.830 nan 8.150 nan 0.000 0.428 381 A N 1.962 124.674 122.820 -0.180 0.000 2.356 381 A HA 0.733 5.053 4.320 0.000 0.000 0.310 381 A C -0.789 176.652 177.584 -0.238 0.000 1.075 381 A CA -0.473 51.440 52.037 -0.207 0.000 0.746 381 A CB 1.305 20.206 19.000 -0.165 0.000 1.221 381 A HN 1.195 nan 8.150 nan 0.000 0.443 382 V N 2.784 122.536 119.914 -0.271 0.000 2.472 382 V HA 0.567 4.687 4.120 0.000 0.000 0.290 382 V C -0.578 175.482 176.094 -0.058 0.000 1.037 382 V CA -0.352 61.864 62.300 -0.141 0.000 0.908 382 V CB 1.133 32.840 31.823 -0.193 0.000 0.985 382 V HN 0.744 nan 8.190 nan 0.000 0.454 383 L N 4.075 125.288 121.223 -0.017 0.000 2.341 383 L HA 0.776 5.116 4.340 0.000 0.000 0.267 383 L C -0.775 176.179 176.870 0.141 0.000 1.009 383 L CA -0.198 54.524 54.840 -0.196 0.000 0.819 383 L CB 1.893 43.830 42.059 -0.203 0.000 1.323 383 L HN 0.856 nan 8.230 nan 0.000 0.425 384 W N 0.141 121.464 121.300 0.038 0.000 3.107 384 W HA 0.595 5.255 4.660 0.000 0.000 0.331 384 W C -0.793 175.751 176.519 0.041 0.000 1.204 384 W CA -0.770 56.613 57.345 0.063 0.000 1.184 384 W CB 1.254 30.765 29.460 0.086 0.000 1.421 384 W HN 0.510 nan 8.180 nan 0.000 0.544 385 N N 3.040 121.895 118.700 0.258 0.000 2.841 385 N HA 0.197 4.937 4.740 0.000 0.000 0.257 385 N C -1.532 174.092 175.510 0.191 0.000 1.396 385 N CA -0.547 52.589 53.050 0.142 0.000 0.823 385 N CB 0.585 39.120 38.487 0.080 0.000 1.162 385 N HN 0.621 nan 8.380 nan 0.000 0.503 386 L N 3.439 124.814 121.223 0.253 0.000 2.477 386 L HA 0.247 4.587 4.340 0.000 0.000 0.272 386 L C -1.004 175.945 176.870 0.132 0.000 1.157 386 L CA 0.361 55.320 54.840 0.198 0.000 0.889 386 L CB 0.874 43.045 42.059 0.186 0.000 1.158 386 L HN 0.140 nan 8.230 nan 0.000 0.473 387 V N 7.762 127.746 119.914 0.117 0.000 2.385 387 V HA 0.191 4.311 4.120 0.000 0.000 0.277 387 V C 0.858 177.006 176.094 0.090 0.000 1.012 387 V CA -0.265 62.088 62.300 0.088 0.000 0.832 387 V CB 1.292 33.157 31.823 0.071 0.000 1.028 387 V HN 0.886 nan 8.190 nan 0.000 0.436 388 M N 1.810 121.465 119.600 0.093 0.000 2.619 388 M HA 0.120 4.600 4.480 0.000 0.000 0.251 388 M C 0.729 177.069 176.300 0.066 0.000 1.106 388 M CA 0.666 56.023 55.300 0.096 0.000 1.086 388 M CB 0.051 32.721 32.600 0.117 0.000 1.465 388 M HN 0.643 nan 8.290 nan 0.000 0.506 389 E N 2.012 122.243 120.200 0.053 0.000 2.249 389 E HA 0.300 4.650 4.350 0.000 0.000 0.280 389 E C -0.703 175.917 176.600 0.033 0.000 1.016 389 E CA -0.394 56.028 56.400 0.036 0.000 0.830 389 E CB 1.101 30.818 29.700 0.028 0.000 1.081 389 E HN 0.179 nan 8.360 nan 0.000 0.395 390 K N 0.902 121.315 120.400 0.023 0.000 2.397 390 K HA 0.367 4.687 4.320 0.000 0.000 0.265 390 K C 0.561 177.171 176.600 0.018 0.000 0.982 390 K CA 0.873 57.172 56.287 0.020 0.000 0.931 390 K CB 0.167 32.671 32.500 0.007 0.000 0.943 390 K HN 0.878 nan 8.250 nan 0.000 0.501 391 G N 1.015 109.825 108.800 0.018 0.000 2.497 391 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 391 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 391 G C -1.263 173.647 174.900 0.017 0.000 1.288 391 G CA -0.830 44.278 45.100 0.013 0.000 0.899 391 G HN 0.566 nan 8.290 nan 0.000 0.608 392 E N -0.896 119.311 120.200 0.011 0.000 2.334 392 E HA 0.688 5.039 4.350 0.000 0.000 0.256 392 E C 1.109 177.714 176.600 0.008 0.000 0.958 392 E CA 0.239 56.645 56.400 0.010 0.000 0.821 392 E CB 1.720 31.422 29.700 0.004 0.000 1.269 392 E HN 2.093 nan 8.360 nan 0.000 0.413 393 G N 0.627 109.431 108.800 0.006 0.000 2.574 393 G HA2 -0.364 3.596 3.960 0.000 0.000 0.301 393 G HA3 -0.364 3.596 3.960 0.000 0.000 0.301 393 G C 0.136 175.042 174.900 0.011 0.000 1.166 393 G CA 0.053 45.156 45.100 0.005 0.000 0.971 393 G HN 0.827 nan 8.290 nan 0.000 0.542 394 L N -0.254 120.975 121.223 0.009 0.000 3.601 394 L HA -0.163 4.177 4.340 0.000 0.000 0.469 394 L C 1.199 178.078 176.870 0.015 0.000 1.294 394 L CA 0.603 55.451 54.840 0.013 0.000 0.829 394 L CB -2.479 39.592 42.059 0.021 0.000 1.628 394 L HN 1.410 nan 8.230 nan 0.000 0.868 395 T N -2.166 112.392 114.554 0.008 0.000 2.910 395 T HA 0.444 4.794 4.350 0.000 0.000 0.293 395 T C 0.022 174.721 174.700 -0.002 0.000 1.015 395 T CA -0.682 61.421 62.100 0.005 0.000 1.094 395 T CB 2.228 71.095 68.868 -0.002 0.000 0.968 395 T HN 0.342 nan 8.240 nan 0.000 0.521 396 K N 2.033 122.429 120.400 -0.006 0.000 2.265 396 K HA 0.292 4.612 4.320 0.000 0.000 0.267 396 K C -0.459 176.121 176.600 -0.033 0.000 0.994 396 K CA -0.573 55.700 56.287 -0.022 0.000 0.860 396 K CB 0.906 33.388 32.500 -0.030 0.000 1.099 396 K HN 0.678 nan 8.250 nan 0.000 0.448 397 E N 3.436 123.613 120.200 -0.038 0.000 2.175 397 E HA 0.313 4.663 4.350 0.000 0.000 0.278 397 E C -0.768 175.797 176.600 -0.059 0.000 0.969 397 E CA -1.037 55.336 56.400 -0.045 0.000 0.796 397 E CB 2.140 31.817 29.700 -0.038 0.000 1.104 397 E HN 0.269 nan 8.360 nan 0.000 0.395 398 V N 2.600 122.472 119.914 -0.070 0.000 2.789 398 V HA 0.197 4.317 4.120 0.000 0.000 0.311 398 V C -0.515 175.530 176.094 -0.083 0.000 1.073 398 V CA -0.874 61.375 62.300 -0.086 0.000 0.921 398 V CB 2.158 33.916 31.823 -0.109 0.000 1.009 398 V HN 0.577 nan 8.190 nan 0.000 0.426 399 Q N 3.736 123.484 119.800 -0.087 0.000 2.401 399 Q HA 0.445 4.785 4.340 0.000 0.000 0.260 399 Q C -1.347 174.598 176.000 -0.091 0.000 1.034 399 Q CA -0.822 54.936 55.803 -0.076 0.000 0.737 399 Q CB 2.281 30.978 28.738 -0.068 0.000 1.227 399 Q HN 0.411 nan 8.270 nan 0.000 0.488 400 L N 2.427 123.595 121.223 -0.091 0.000 2.371 400 L HA 0.363 4.703 4.340 0.000 0.000 0.272 400 L C -0.250 176.584 176.870 -0.061 0.000 1.124 400 L CA -0.309 54.464 54.840 -0.111 0.000 0.816 400 L CB 1.599 43.586 42.059 -0.119 0.000 1.129 400 L HN 0.279 nan 8.230 nan 0.000 0.448 401 V N 5.323 125.192 119.914 -0.075 0.000 2.409 401 V HA 0.483 4.603 4.120 0.000 0.000 0.290 401 V C -0.346 175.698 176.094 -0.083 0.000 1.017 401 V CA -0.565 61.721 62.300 -0.023 0.000 0.841 401 V CB 1.487 33.336 31.823 0.044 0.000 1.003 401 V HN 0.489 nan 8.190 nan 0.000 0.426 402 I N 6.908 127.411 120.570 -0.111 0.000 2.474 402 I HA 0.544 4.714 4.170 0.000 0.000 0.294 402 I C -2.415 173.638 176.117 -0.105 0.000 1.005 402 I CA -2.278 58.960 61.300 -0.103 0.000 1.113 402 I CB 2.436 40.376 38.000 -0.100 0.000 1.289 402 I HN 0.378 nan 8.210 nan 0.000 0.436 403 P HA 0.196 nan 4.420 nan 0.000 0.276 403 P C -0.873 176.391 177.300 -0.060 0.000 1.235 403 P CA -0.147 62.915 63.100 -0.063 0.000 0.772 403 P CB 1.196 32.872 31.700 -0.041 0.000 0.871 404 V N 2.917 122.794 119.914 -0.063 0.000 2.637 404 V HA 0.032 4.152 4.120 0.000 0.000 0.274 404 V C 1.598 177.667 176.094 -0.041 0.000 1.004 404 V CA -0.146 62.123 62.300 -0.052 0.000 0.894 404 V CB 0.913 32.697 31.823 -0.066 0.000 1.046 404 V HN 0.670 nan 8.190 nan 0.000 0.467 405 S N 2.183 117.866 115.700 -0.028 0.000 2.368 405 S HA -0.187 4.283 4.470 0.000 0.000 0.225 405 S C 1.409 175.999 174.600 -0.017 0.000 1.030 405 S CA 1.584 59.772 58.200 -0.020 0.000 0.999 405 S CB -0.207 62.985 63.200 -0.013 0.000 0.844 405 S HN 0.744 nan 8.310 nan 0.000 0.459 406 E N 1.016 121.207 120.200 -0.016 0.000 2.236 406 E HA -0.244 4.106 4.350 0.000 0.000 0.205 406 E C 1.542 178.138 176.600 -0.008 0.000 1.028 406 E CA 1.276 57.670 56.400 -0.009 0.000 0.827 406 E CB -0.321 29.375 29.700 -0.006 0.000 0.735 406 E HN 0.663 nan 8.360 nan 0.000 0.470 407 S N -1.982 113.709 115.700 -0.014 0.000 1.540 407 S HA -0.247 4.223 4.470 0.000 0.000 0.243 407 S C -0.164 174.431 174.600 -0.008 0.000 0.778 407 S CA 0.889 59.082 58.200 -0.012 0.000 1.286 407 S CB -1.498 61.698 63.200 -0.006 0.000 1.546 407 S HN 0.612 nan 8.310 nan 0.000 0.513 408 A N 0.974 123.794 122.820 -0.000 0.000 2.371 408 A HA 0.793 5.113 4.320 0.000 0.000 0.311 408 A C -0.781 176.817 177.584 0.022 0.000 1.068 408 A CA 0.056 52.100 52.037 0.011 0.000 0.744 408 A CB 2.325 21.335 19.000 0.016 0.000 1.239 408 A HN 1.066 nan 8.150 nan 0.000 0.435 409 V N 2.475 122.408 119.914 0.032 0.000 2.686 409 V HA 0.497 4.617 4.120 0.000 0.000 0.306 409 V C -1.468 174.689 176.094 0.106 0.000 1.065 409 V CA -0.446 61.881 62.300 0.046 0.000 0.894 409 V CB 1.853 33.672 31.823 -0.007 0.000 1.004 409 V HN 0.862 nan 8.190 nan 0.000 0.424 410 F N 6.596 126.528 119.950 -0.031 0.000 2.410 410 F HA 0.668 5.195 4.527 0.000 0.000 0.349 410 F C -0.225 175.553 175.800 -0.036 0.000 1.117 410 F CA -0.816 57.166 58.000 -0.030 0.000 1.104 410 F CB 0.823 39.809 39.000 -0.024 0.000 1.122 410 F HN 0.312 nan 8.300 nan 0.000 0.483 411 I N 6.444 126.640 120.570 -0.623 0.000 2.378 411 I HA 0.335 4.505 4.170 0.000 0.000 0.291 411 I C -0.640 174.953 176.117 -0.874 0.000 0.992 411 I CA -0.915 60.051 61.300 -0.557 0.000 1.154 411 I CB 1.774 39.584 38.000 -0.316 0.000 1.315 411 I HN 0.514 nan 8.210 nan 0.000 0.448 412 K N 7.168 127.210 120.400 -0.597 0.000 2.323 412 K HA 0.542 4.862 4.320 0.000 0.000 0.259 412 K C -0.976 175.470 176.600 -0.257 0.000 0.947 412 K CA -0.723 55.314 56.287 -0.418 0.000 0.819 412 K CB 1.875 34.244 32.500 -0.218 0.000 1.109 412 K HN 0.605 nan 8.250 nan 0.000 0.429 413 R N 3.282 123.654 120.500 -0.213 0.000 2.599 413 R HA 0.276 4.616 4.340 0.000 0.000 0.295 413 R C -1.196 175.007 176.300 -0.162 0.000 0.963 413 R CA -0.492 55.489 56.100 -0.199 0.000 0.883 413 R CB 1.604 31.800 30.300 -0.174 0.000 1.171 413 R HN 0.653 nan 8.270 nan 0.000 0.450 414 Q N 4.214 123.864 119.800 -0.250 0.000 2.337 414 Q HA 0.470 4.810 4.340 0.000 0.000 0.270 414 Q C -0.955 174.957 176.000 -0.146 0.000 1.043 414 Q CA -0.713 54.984 55.803 -0.176 0.000 0.794 414 Q CB 2.911 31.528 28.738 -0.202 0.000 1.281 414 Q HN 0.527 nan 8.270 nan 0.000 0.446 415 I N 2.620 123.246 120.570 0.094 0.000 2.439 415 I HA 0.326 4.496 4.170 0.000 0.000 0.285 415 I C -0.491 175.782 176.117 0.260 0.000 1.021 415 I CA -1.129 60.269 61.300 0.163 0.000 1.091 415 I CB 1.846 39.910 38.000 0.106 0.000 1.242 415 I HN 0.339 nan 8.210 nan 0.000 0.439 416 V N 3.717 123.814 119.914 0.306 0.000 2.417 416 V HA 0.743 4.863 4.120 0.000 0.000 0.291 416 V C -0.671 175.536 176.094 0.188 0.000 1.024 416 V CA -0.098 62.305 62.300 0.171 0.000 0.861 416 V CB 1.204 33.026 31.823 -0.002 0.000 0.985 416 V HN 0.930 nan 8.190 nan 0.000 0.436 417 N N 2.849 121.651 118.700 0.170 0.000 3.633 417 N HA 0.387 5.127 4.740 0.000 0.000 0.344 417 N C 0.541 176.112 175.510 0.103 0.000 1.627 417 N CA -0.442 52.690 53.050 0.136 0.000 0.754 417 N CB 0.321 38.887 38.487 0.133 0.000 2.450 417 N HN 0.298 nan 8.380 nan 0.000 0.592 418 E N -0.301 119.944 120.200 0.074 0.000 2.204 418 E HA -0.129 4.221 4.350 0.000 0.000 0.194 418 E C 1.143 177.744 176.600 0.003 0.000 0.989 418 E CA 1.036 57.476 56.400 0.066 0.000 0.824 418 E CB -0.036 29.698 29.700 0.055 0.000 0.756 418 E HN 0.656 nan 8.360 nan 0.000 0.477 419 Q N -1.103 118.642 119.800 -0.091 0.000 2.226 419 Q HA 0.031 4.371 4.340 0.000 0.000 0.199 419 Q C -0.064 175.788 176.000 -0.247 0.000 0.945 419 Q CA 0.427 56.054 55.803 -0.294 0.000 0.861 419 Q CB 0.532 28.888 28.738 -0.637 0.000 0.953 419 Q HN 0.195 nan 8.270 nan 0.000 0.490 420 Y N -1.609 118.740 120.300 0.081 0.000 2.446 420 Y HA 0.439 4.989 4.550 0.000 0.000 0.345 420 Y C 0.788 176.716 175.900 0.047 0.000 0.984 420 Y CA -0.455 57.700 58.100 0.093 0.000 1.058 420 Y CB 2.347 40.894 38.460 0.144 0.000 1.220 420 Y HN 0.261 nan 8.280 nan 0.000 0.455 421 G N 2.130 111.047 108.800 0.196 0.000 2.143 421 G HA2 -0.352 3.608 3.960 0.000 0.000 0.248 421 G HA3 -0.352 3.608 3.960 0.000 0.000 0.248 421 G C -0.342 174.595 174.900 0.061 0.000 0.991 421 G CA 0.279 45.368 45.100 -0.018 0.000 0.689 421 G HN 0.731 nan 8.290 nan 0.000 0.522 422 N N -0.340 118.433 118.700 0.121 0.000 2.682 422 N HA 0.616 5.356 4.740 0.000 0.000 0.252 422 N C 1.356 176.935 175.510 0.116 0.000 1.081 422 N CA 0.263 53.386 53.050 0.121 0.000 0.844 422 N CB 0.445 39.008 38.487 0.127 0.000 1.167 422 N HN 0.293 nan 8.380 nan 0.000 0.523 423 A N 2.519 125.407 122.820 0.113 0.000 1.930 423 A HA -0.141 4.179 4.320 0.000 0.000 0.217 423 A C 1.816 179.424 177.584 0.040 0.000 1.175 423 A CA 0.738 52.864 52.037 0.149 0.000 0.627 423 A CB -0.694 18.494 19.000 0.314 0.000 0.815 423 A HN 0.902 nan 8.150 nan 0.000 0.443 424 W N 1.164 122.166 121.300 -0.498 0.000 2.318 424 W HA -0.251 4.409 4.660 0.000 0.000 0.313 424 W C 2.433 178.930 176.519 -0.037 0.000 1.221 424 W CA 2.385 59.371 57.345 -0.599 0.000 1.266 424 W CB -0.247 28.830 29.460 -0.639 0.000 1.150 424 W HN 0.337 nan 8.180 nan 0.000 0.496 425 R N 0.171 120.631 120.500 -0.067 0.000 2.091 425 R HA -0.176 4.164 4.340 0.000 0.000 0.238 425 R C 1.798 178.022 176.300 -0.127 0.000 1.136 425 R CA 2.387 58.367 56.100 -0.201 0.000 0.959 425 R CB -0.920 29.354 30.300 -0.044 0.000 0.856 425 R HN 0.235 nan 8.270 nan 0.000 0.437 426 V N 0.232 120.146 119.914 0.000 0.000 2.427 426 V HA -0.219 3.901 4.120 0.000 0.000 0.248 426 V C 2.077 178.224 176.094 0.087 0.000 1.051 426 V CA 1.788 64.113 62.300 0.043 0.000 1.048 426 V CB -0.869 31.009 31.823 0.092 0.000 0.666 426 V HN 0.531 nan 8.190 nan 0.000 0.456 427 W N 1.679 122.957 121.300 -0.036 0.000 2.317 427 W HA -0.288 4.372 4.660 0.000 0.000 0.318 427 W C 2.418 178.893 176.519 -0.074 0.000 1.227 427 W CA 2.231 59.595 57.345 0.032 0.000 1.269 427 W CB -0.364 29.231 29.460 0.225 0.000 1.155 427 W HN 0.077 nan 8.180 nan 0.000 0.484 428 K N -0.037 120.170 120.400 -0.322 0.000 2.059 428 K HA -0.287 4.033 4.320 0.000 0.000 0.212 428 K C 2.216 178.606 176.600 -0.350 0.000 1.050 428 K CA 2.605 58.580 56.287 -0.519 0.000 0.927 428 K CB -0.610 31.598 32.500 -0.486 0.000 0.714 428 K HN 0.334 nan 8.250 nan 0.000 0.447 429 Q N -0.294 119.373 119.800 -0.221 0.000 2.124 429 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 429 Q C 1.969 177.887 176.000 -0.137 0.000 0.977 429 Q CA 1.545 57.258 55.803 -0.150 0.000 0.850 429 Q CB -0.093 28.590 28.738 -0.092 0.000 0.901 429 Q HN 0.362 nan 8.270 nan 0.000 0.429 430 M N -0.858 118.664 119.600 -0.131 0.000 2.539 430 M HA -0.039 4.441 4.480 0.000 0.000 0.261 430 M C 0.698 176.901 176.300 -0.162 0.000 1.069 430 M CA 1.089 56.325 55.300 -0.106 0.000 1.081 430 M CB 0.158 32.726 32.600 -0.053 0.000 1.412 430 M HN 0.435 nan 8.290 nan 0.000 0.482 431 G N 1.173 109.821 108.800 -0.253 0.000 2.215 431 G HA2 -0.229 3.731 3.960 0.000 0.000 0.198 431 G HA3 -0.229 3.731 3.960 0.000 0.000 0.198 431 G C -0.036 174.622 174.900 -0.403 0.000 1.047 431 G CA -0.300 44.641 45.100 -0.264 0.000 0.747 431 G HN 0.483 nan 8.290 nan 0.000 0.495 432 R N -1.701 118.347 120.500 -0.755 0.000 3.225 432 R HA -0.169 4.171 4.340 0.000 0.000 0.245 432 R C -1.977 173.978 176.300 -0.575 0.000 0.928 432 R CA 0.877 56.197 56.100 -1.299 0.000 0.632 432 R CB -1.470 28.212 30.300 -1.029 0.000 1.038 432 R HN 0.538 nan 8.270 nan 0.000 0.461 433 P HA -0.072 nan 4.420 nan 0.000 0.261 433 P C 0.364 177.742 177.300 0.131 0.000 1.203 433 P CA 0.404 63.493 63.100 -0.019 0.000 0.767 433 P CB 0.499 32.231 31.700 0.052 0.000 0.785 434 R N 2.279 122.697 120.500 -0.137 0.000 2.091 434 R HA -0.078 4.262 4.340 0.000 0.000 0.238 434 R C 0.328 176.158 176.300 -0.783 0.000 1.136 434 R CA 1.486 57.231 56.100 -0.591 0.000 0.959 434 R CB -0.229 29.263 30.300 -1.346 0.000 0.856 434 R HN 0.468 nan 8.270 nan 0.000 0.437 435 F N 1.017 121.053 119.950 0.143 0.000 2.584 435 F HA 0.337 4.864 4.527 0.000 0.000 0.328 435 F C -2.058 173.793 175.800 0.084 0.000 1.407 435 F CA -2.917 55.145 58.000 0.102 0.000 1.145 435 F CB 0.349 39.391 39.000 0.071 0.000 1.440 435 F HN -0.154 nan 8.300 nan 0.000 0.580 436 P HA 0.103 nan 4.420 nan 0.000 0.269 436 P C 0.402 177.731 177.300 0.048 0.000 1.217 436 P CA -0.020 63.134 63.100 0.090 0.000 0.783 436 P CB 0.932 32.671 31.700 0.065 0.000 0.898 437 S N 1.382 117.101 115.700 0.032 0.000 2.606 437 S HA 0.100 4.570 4.470 0.000 0.000 0.257 437 S C 1.330 175.905 174.600 -0.042 0.000 1.327 437 S CA -0.328 57.879 58.200 0.012 0.000 0.984 437 S CB 0.497 63.708 63.200 0.019 0.000 0.941 437 S HN 0.381 nan 8.310 nan 0.000 0.576 438 R N 0.247 120.729 120.500 -0.031 0.000 2.090 438 R HA -0.059 4.281 4.340 0.000 0.000 0.228 438 R C 2.554 178.831 176.300 -0.037 0.000 1.110 438 R CA 1.475 57.545 56.100 -0.049 0.000 0.973 438 R CB -0.501 29.793 30.300 -0.010 0.000 0.869 438 R HN 0.676 nan 8.270 nan 0.000 0.440 439 Q N 0.442 120.234 119.800 -0.013 0.000 2.167 439 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 439 Q C 2.060 178.061 176.000 0.001 0.000 0.970 439 Q CA 1.708 57.510 55.803 -0.001 0.000 0.855 439 Q CB -0.078 28.664 28.738 0.007 0.000 0.911 439 Q HN 0.363 nan 8.270 nan 0.000 0.438 440 A N -0.274 122.545 122.820 -0.002 0.000 1.897 440 A HA -0.089 4.231 4.320 0.000 0.000 0.215 440 A C 2.261 179.852 177.584 0.012 0.000 1.181 440 A CA 1.038 53.086 52.037 0.018 0.000 0.620 440 A CB -0.635 18.384 19.000 0.031 0.000 0.821 440 A HN 0.213 nan 8.150 nan 0.000 0.443 441 V N 0.440 120.318 119.914 -0.060 0.000 2.287 441 V HA -0.233 3.887 4.120 0.000 0.000 0.248 441 V C 2.611 178.690 176.094 -0.026 0.000 1.053 441 V CA 2.262 64.497 62.300 -0.109 0.000 1.027 441 V CB -0.696 30.929 31.823 -0.330 0.000 0.646 441 V HN 0.497 nan 8.190 nan 0.000 0.447 442 E N 0.028 120.217 120.200 -0.019 0.000 2.118 442 E HA -0.183 4.167 4.350 0.000 0.000 0.195 442 E C 2.313 178.932 176.600 0.031 0.000 0.992 442 E CA 1.857 58.262 56.400 0.008 0.000 0.804 442 E CB -0.780 28.924 29.700 0.007 0.000 0.741 442 E HN 0.606 nan 8.360 nan 0.000 0.458 443 T N 1.667 116.244 114.554 0.038 0.000 2.777 443 T HA -0.054 4.296 4.350 0.000 0.000 0.266 443 T C 2.083 176.834 174.700 0.085 0.000 1.040 443 T CA 0.696 62.830 62.100 0.057 0.000 1.141 443 T CB -0.203 68.697 68.868 0.054 0.000 0.868 443 T HN 0.099 nan 8.240 nan 0.000 0.444 444 L N 0.589 121.875 121.223 0.104 0.000 2.079 444 L HA -0.095 4.245 4.340 0.000 0.000 0.210 444 L C 2.853 179.809 176.870 0.144 0.000 1.081 444 L CA 1.355 56.291 54.840 0.161 0.000 0.752 444 L CB -0.483 41.702 42.059 0.210 0.000 0.896 444 L HN 0.175 nan 8.230 nan 0.000 0.433 445 R N -0.073 120.483 120.500 0.094 0.000 2.119 445 R HA -0.120 4.220 4.340 0.000 0.000 0.222 445 R C 2.210 178.558 176.300 0.079 0.000 1.088 445 R CA 0.950 57.094 56.100 0.073 0.000 0.984 445 R CB 0.026 30.345 30.300 0.033 0.000 0.884 445 R HN 0.437 nan 8.270 nan 0.000 0.447 446 Q N -0.243 119.601 119.800 0.073 0.000 2.079 446 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 446 Q C 1.983 178.037 176.000 0.090 0.000 0.974 446 Q CA 1.475 57.320 55.803 0.069 0.000 0.840 446 Q CB 0.233 29.005 28.738 0.057 0.000 0.898 446 Q HN 0.182 nan 8.270 nan 0.000 0.430 447 V N 0.431 120.410 119.914 0.108 0.000 3.041 447 V HA -0.098 4.022 4.120 0.000 0.000 0.260 447 V C 1.878 178.065 176.094 0.155 0.000 1.105 447 V CA 1.282 63.662 62.300 0.132 0.000 1.125 447 V CB -0.273 31.627 31.823 0.128 0.000 0.730 447 V HN 0.314 nan 8.190 nan 0.000 0.479 448 A N -1.184 121.735 122.820 0.164 0.000 2.119 448 A HA 0.001 4.321 4.320 0.000 0.000 0.216 448 A C 1.259 178.998 177.584 0.259 0.000 1.152 448 A CA 0.409 52.575 52.037 0.215 0.000 0.708 448 A CB -0.168 18.954 19.000 0.205 0.000 0.805 448 A HN 0.489 nan 8.150 nan 0.000 0.460 449 Q N 0.450 120.368 119.800 0.198 0.000 2.364 449 Q HA 0.256 4.596 4.340 0.000 0.000 0.267 449 Q C -2.496 173.580 176.000 0.127 0.000 0.999 449 Q CA -2.213 53.721 55.803 0.217 0.000 0.886 449 Q CB -0.289 28.527 28.738 0.131 0.000 1.243 449 Q HN 0.190 nan 8.270 nan 0.000 0.415 450 P HA -0.051 nan 4.420 nan 0.000 0.267 450 P C -0.406 176.937 177.300 0.071 0.000 1.200 450 P CA 0.113 63.276 63.100 0.105 0.000 0.772 450 P CB 0.418 32.314 31.700 0.328 0.000 0.855 451 H N 2.474 121.501 119.070 -0.071 0.000 2.646 451 H HA 0.243 4.799 4.556 0.000 0.000 0.325 451 H C -0.870 174.361 175.328 -0.162 0.000 1.075 451 H CA -0.068 55.816 56.048 -0.274 0.000 1.421 451 H CB 0.360 29.611 29.762 -0.850 0.000 1.461 451 H HN 0.008 nan 8.280 nan 0.000 0.525 452 V N 7.640 127.580 119.914 0.044 0.000 2.483 452 V HA 0.323 4.443 4.120 0.000 0.000 0.295 452 V C 0.310 176.501 176.094 0.162 0.000 1.035 452 V CA -0.553 61.798 62.300 0.085 0.000 0.896 452 V CB 1.376 33.209 31.823 0.018 0.000 0.986 452 V HN 0.739 nan 8.190 nan 0.000 0.447 453 M N 4.117 123.747 119.600 0.049 0.000 2.530 453 M HA 0.740 5.220 4.480 0.000 0.000 0.307 453 M C -0.400 175.852 176.300 -0.080 0.000 1.161 453 M CA -0.460 54.838 55.300 -0.003 0.000 0.903 453 M CB 2.571 35.134 32.600 -0.062 0.000 1.711 453 M HN 0.739 nan 8.290 nan 0.000 0.451 454 T N -1.123 113.384 114.554 -0.079 0.000 2.865 454 T HA 0.889 5.239 4.350 0.000 0.000 0.294 454 T C -1.212 173.405 174.700 -0.138 0.000 1.119 454 T CA -0.894 61.090 62.100 -0.194 0.000 1.007 454 T CB 2.628 71.482 68.868 -0.023 0.000 1.225 454 T HN 0.883 nan 8.240 nan 0.000 0.515 455 E N -0.189 119.878 120.200 -0.220 0.000 2.388 455 E HA 0.350 4.700 4.350 0.000 0.000 0.281 455 E C -1.548 175.050 176.600 -0.003 0.000 1.046 455 E CA -1.077 55.286 56.400 -0.062 0.000 0.825 455 E CB 1.446 31.101 29.700 -0.075 0.000 1.243 455 E HN 0.721 nan 8.360 nan 0.000 0.438 456 Q N 1.426 121.277 119.800 0.085 0.000 2.257 456 Q HA 0.476 4.816 4.340 0.000 0.000 0.255 456 Q C -1.171 174.846 176.000 0.029 0.000 0.920 456 Q CA -0.840 55.024 55.803 0.101 0.000 0.927 456 Q CB 1.338 30.140 28.738 0.108 0.000 1.229 456 Q HN 0.473 nan 8.270 nan 0.000 0.433 457 R N 2.423 122.930 120.500 0.012 0.000 2.532 457 R HA 0.360 4.701 4.340 0.000 0.000 0.297 457 R C -1.557 174.737 176.300 -0.010 0.000 0.984 457 R CA -0.524 55.569 56.100 -0.012 0.000 0.884 457 R CB 1.257 31.533 30.300 -0.040 0.000 1.182 457 R HN 0.593 nan 8.270 nan 0.000 0.442 458 R N 2.648 123.142 120.500 -0.011 0.000 2.390 458 R HA 0.535 4.875 4.340 0.000 0.000 0.291 458 R C -0.517 175.763 176.300 -0.033 0.000 1.070 458 R CA -0.079 56.012 56.100 -0.014 0.000 1.014 458 R CB 1.101 31.396 30.300 -0.007 0.000 1.007 458 R HN 0.819 nan 8.270 nan 0.000 0.466 459 A N 2.904 125.700 122.820 -0.040 0.000 2.548 459 A HA 0.071 4.391 4.320 0.000 0.000 0.247 459 A C -0.054 177.500 177.584 -0.050 0.000 1.067 459 A CA 0.212 52.211 52.037 -0.063 0.000 0.757 459 A CB -0.034 18.933 19.000 -0.055 0.000 0.996 459 A HN 0.771 nan 8.150 nan 0.000 0.504 460 T N 0.921 115.435 114.554 -0.067 0.000 2.781 460 T HA 0.475 4.825 4.350 0.000 0.000 0.305 460 T C -0.291 174.393 174.700 -0.027 0.000 1.001 460 T CA -0.298 61.786 62.100 -0.026 0.000 0.950 460 T CB 0.580 69.459 68.868 0.018 0.000 0.955 460 T HN 0.678 nan 8.240 nan 0.000 0.471 461 D N 2.352 122.743 120.400 -0.016 0.000 2.800 461 D HA -0.179 4.461 4.640 0.000 0.000 0.232 461 D C 1.224 177.511 176.300 -0.022 0.000 1.137 461 D CA 1.858 55.852 54.000 -0.009 0.000 0.718 461 D CB -1.472 39.334 40.800 0.009 0.000 1.084 461 D HN 1.450 nan 8.370 nan 0.000 0.432 462 G N -2.292 106.486 108.800 -0.038 0.000 2.159 462 G HA2 -0.170 3.790 3.960 0.000 0.000 0.227 462 G HA3 -0.170 3.790 3.960 0.000 0.000 0.227 462 G C 0.133 174.990 174.900 -0.072 0.000 0.986 462 G CA 0.182 45.256 45.100 -0.043 0.000 0.651 462 G HN 0.680 nan 8.290 nan 0.000 0.523 463 V N 0.139 119.983 119.914 -0.117 0.000 3.048 463 V HA 0.692 4.812 4.120 0.000 0.000 0.303 463 V C -0.615 175.267 176.094 -0.354 0.000 1.214 463 V CA -0.839 61.337 62.300 -0.207 0.000 0.984 463 V CB 2.288 33.995 31.823 -0.193 0.000 1.054 463 V HN 0.289 nan 8.190 nan 0.000 0.430 464 I N 3.413 123.761 120.570 -0.370 0.000 2.433 464 I HA 0.513 4.683 4.170 0.000 0.000 0.292 464 I C -0.869 174.988 176.117 -0.433 0.000 1.001 464 I CA -0.389 60.692 61.300 -0.365 0.000 1.119 464 I CB 1.426 39.315 38.000 -0.185 0.000 1.289 464 I HN 0.604 nan 8.210 nan 0.000 0.438 465 H N 7.810 126.845 119.070 -0.058 0.000 2.638 465 H HA 0.398 4.954 4.556 0.000 0.000 0.303 465 H C -0.794 174.492 175.328 -0.070 0.000 1.034 465 H CA -0.530 55.479 56.048 -0.065 0.000 1.225 465 H CB 1.287 31.015 29.762 -0.057 0.000 1.394 465 H HN 0.337 nan 8.280 nan 0.000 0.477 466 L N 2.394 123.624 121.223 0.012 0.000 2.262 466 L HA 0.170 4.510 4.340 0.000 0.000 0.288 466 L C 0.447 177.295 176.870 -0.036 0.000 1.035 466 L CA -0.379 54.440 54.840 -0.035 0.000 0.820 466 L CB 1.058 43.073 42.059 -0.074 0.000 1.204 466 L HN 0.403 nan 8.230 nan 0.000 0.424 467 S N 5.002 120.682 115.700 -0.034 0.000 2.405 467 S HA 0.455 4.925 4.470 0.000 0.000 0.291 467 S C -0.083 174.484 174.600 -0.055 0.000 1.137 467 S CA -0.303 57.871 58.200 -0.043 0.000 1.061 467 S CB -0.210 62.968 63.200 -0.035 0.000 1.001 467 S HN 0.321 nan 8.310 nan 0.000 0.507 468 I N 4.443 124.975 120.570 -0.063 0.000 2.354 468 I HA 0.304 4.474 4.170 0.000 0.000 0.286 468 I C -0.519 175.564 176.117 -0.058 0.000 1.007 468 I CA -0.689 60.570 61.300 -0.068 0.000 1.167 468 I CB 1.571 39.520 38.000 -0.085 0.000 1.320 468 I HN 0.187 nan 8.210 nan 0.000 0.458 469 V N 7.716 127.603 119.914 -0.046 0.000 2.364 469 V HA 0.336 4.456 4.120 0.000 0.000 0.272 469 V C 0.076 176.156 176.094 -0.022 0.000 1.036 469 V CA -0.379 61.901 62.300 -0.033 0.000 0.880 469 V CB 1.215 33.022 31.823 -0.026 0.000 0.991 469 V HN 0.467 nan 8.190 nan 0.000 0.460 470 L N 5.275 126.489 121.223 -0.016 0.000 2.307 470 L HA 0.523 4.863 4.340 0.000 0.000 0.284 470 L C 0.756 177.639 176.870 0.022 0.000 1.023 470 L CA 0.160 55.005 54.840 0.008 0.000 0.810 470 L CB 2.011 44.072 42.059 0.003 0.000 1.231 470 L HN 0.814 nan 8.230 nan 0.000 0.423 471 S N 2.059 117.783 115.700 0.041 0.000 2.652 471 S HA 0.309 4.779 4.470 0.000 0.000 0.267 471 S C 0.032 174.665 174.600 0.055 0.000 1.201 471 S CA -0.850 57.374 58.200 0.040 0.000 0.996 471 S CB 0.582 63.806 63.200 0.039 0.000 1.054 471 S HN 0.516 nan 8.310 nan 0.000 0.561 472 K N 1.294 121.724 120.400 0.050 0.000 2.466 472 K HA -0.058 4.262 4.320 0.000 0.000 0.278 472 K C -0.243 176.409 176.600 0.086 0.000 1.048 472 K CA 0.458 56.783 56.287 0.063 0.000 1.088 472 K CB -0.441 32.091 32.500 0.053 0.000 0.884 472 K HN 0.632 nan 8.250 nan 0.000 0.478 473 N N 2.258 121.021 118.700 0.106 0.000 2.721 473 N HA -0.224 4.516 4.740 0.000 0.000 0.249 473 N C -0.622 174.978 175.510 0.150 0.000 1.072 473 N CA 1.056 54.186 53.050 0.133 0.000 0.710 473 N CB -0.791 37.765 38.487 0.115 0.000 0.993 473 N HN 0.724 nan 8.380 nan 0.000 0.547 474 E N 0.409 120.701 120.200 0.154 0.000 2.259 474 E HA 0.384 4.734 4.350 0.000 0.000 0.281 474 E C -0.461 176.282 176.600 0.237 0.000 1.027 474 E CA -0.569 55.934 56.400 0.172 0.000 0.838 474 E CB 0.949 30.728 29.700 0.132 0.000 1.066 474 E HN 0.045 nan 8.360 nan 0.000 0.401 475 V N 3.497 123.583 119.914 0.286 0.000 2.513 475 V HA 0.478 4.598 4.120 0.000 0.000 0.299 475 V C -0.006 176.333 176.094 0.408 0.000 1.035 475 V CA -0.709 61.827 62.300 0.393 0.000 0.889 475 V CB 1.747 33.824 31.823 0.423 0.000 0.988 475 V HN 0.755 nan 8.190 nan 0.000 0.440 476 T N 4.732 119.431 114.554 0.242 0.000 2.971 476 T HA 0.500 4.850 4.350 0.000 0.000 0.304 476 T C -1.161 173.325 174.700 -0.357 0.000 1.038 476 T CA -0.347 61.703 62.100 -0.083 0.000 1.007 476 T CB 1.182 70.015 68.868 -0.059 0.000 1.055 476 T HN 0.589 nan 8.240 nan 0.000 0.451 477 L N 5.964 126.634 121.223 -0.922 0.000 2.350 477 L HA 0.676 5.016 4.340 0.000 0.000 0.275 477 L C -0.828 175.793 176.870 -0.416 0.000 1.099 477 L CA -0.739 53.683 54.840 -0.697 0.000 0.808 477 L CB 0.803 42.299 42.059 -0.939 0.000 1.149 477 L HN 0.657 nan 8.230 nan 0.000 0.442 478 I N 3.739 124.137 120.570 -0.286 0.000 2.534 478 I HA 0.304 4.474 4.170 0.000 0.000 0.288 478 I C -0.983 175.025 176.117 -0.182 0.000 1.077 478 I CA -0.584 60.582 61.300 -0.223 0.000 1.051 478 I CB 2.202 40.088 38.000 -0.190 0.000 1.234 478 I HN 0.586 nan 8.210 nan 0.000 0.425 479 E N 6.596 126.697 120.200 -0.165 0.000 2.199 479 E HA 0.571 4.921 4.350 0.000 0.000 0.265 479 E C -1.257 175.272 176.600 -0.118 0.000 0.882 479 E CA -0.673 55.659 56.400 -0.113 0.000 0.759 479 E CB 2.944 32.602 29.700 -0.068 0.000 1.148 479 E HN 0.365 nan 8.360 nan 0.000 0.412 480 I N 2.604 123.123 120.570 -0.086 0.000 2.339 480 I HA 0.240 4.410 4.170 0.000 0.000 0.290 480 I C 0.047 176.156 176.117 -0.013 0.000 0.994 480 I CA -0.107 61.151 61.300 -0.070 0.000 1.191 480 I CB 1.312 39.264 38.000 -0.078 0.000 1.343 480 I HN 0.457 nan 8.210 nan 0.000 0.458 481 E N 3.476 123.700 120.200 0.039 0.000 2.339 481 E HA 0.391 4.741 4.350 0.000 0.000 0.262 481 E C -1.049 175.593 176.600 0.070 0.000 0.934 481 E CA -1.025 55.417 56.400 0.071 0.000 0.802 481 E CB 1.510 31.286 29.700 0.127 0.000 1.275 481 E HN 0.465 nan 8.360 nan 0.000 0.427 482 Q N 1.209 121.039 119.800 0.050 0.000 2.296 482 Q HA 0.208 4.548 4.340 0.000 0.000 0.262 482 Q C -1.172 174.855 176.000 0.045 0.000 0.981 482 Q CA -0.298 55.526 55.803 0.036 0.000 0.905 482 Q CB 0.855 29.605 28.738 0.020 0.000 1.186 482 Q HN 0.231 nan 8.270 nan 0.000 0.399 483 V N 6.126 126.067 119.914 0.045 0.000 2.368 483 V HA 0.209 4.329 4.120 0.000 0.000 0.266 483 V C -0.167 175.935 176.094 0.013 0.000 1.045 483 V CA -0.266 62.052 62.300 0.030 0.000 0.899 483 V CB 0.804 32.654 31.823 0.044 0.000 1.006 483 V HN 0.719 nan 8.190 nan 0.000 0.470 484 R N 3.304 123.807 120.500 0.004 0.000 2.408 484 R HA 0.247 4.587 4.340 0.000 0.000 0.308 484 R C -0.298 176.007 176.300 0.008 0.000 1.210 484 R CA -0.504 55.599 56.100 0.006 0.000 1.115 484 R CB 0.111 30.413 30.300 0.003 0.000 1.127 484 R HN 0.584 nan 8.270 nan 0.000 0.523 485 D N 2.229 122.636 120.400 0.012 0.000 2.401 485 D HA -0.040 4.600 4.640 0.000 0.000 0.254 485 D C 0.297 176.622 176.300 0.041 0.000 1.192 485 D CA 0.308 54.318 54.000 0.017 0.000 0.885 485 D CB 0.862 41.670 40.800 0.013 0.000 1.147 485 D HN 0.479 nan 8.370 nan 0.000 0.478 486 E N 1.633 121.878 120.200 0.074 0.000 2.481 486 E HA 0.003 4.353 4.350 0.000 0.000 0.198 486 E C 1.254 178.015 176.600 0.269 0.000 1.027 486 E CA 0.034 56.520 56.400 0.143 0.000 0.900 486 E CB 0.358 30.166 29.700 0.179 0.000 0.993 486 E HN 0.451 nan 8.360 nan 0.000 0.482 487 T N 1.109 115.766 114.554 0.172 0.000 2.803 487 T HA -0.179 4.171 4.350 0.000 0.000 0.269 487 T C 2.167 176.997 174.700 0.216 0.000 1.052 487 T CA 1.738 63.929 62.100 0.152 0.000 1.136 487 T CB -0.171 68.693 68.868 -0.007 0.000 0.864 487 T HN 0.280 nan 8.240 nan 0.000 0.467 488 S N 1.570 117.349 115.700 0.131 0.000 2.447 488 S HA -0.121 4.349 4.470 0.000 0.000 0.233 488 S C 2.215 176.864 174.600 0.082 0.000 1.006 488 S CA 1.398 59.650 58.200 0.087 0.000 0.957 488 S CB -0.935 62.294 63.200 0.047 0.000 0.773 488 S HN 0.703 nan 8.310 nan 0.000 0.507 489 T N -1.929 112.674 114.554 0.082 0.000 2.995 489 T HA 0.006 4.356 4.350 0.000 0.000 0.269 489 T C 0.445 175.102 174.700 -0.070 0.000 1.091 489 T CA 0.291 62.373 62.100 -0.030 0.000 1.128 489 T CB -0.881 67.913 68.868 -0.124 0.000 0.891 489 T HN 0.464 nan 8.240 nan 0.000 0.492 490 Y N 2.640 122.931 120.300 -0.014 0.000 2.724 490 Y HA 0.454 5.005 4.550 0.000 0.000 0.354 490 Y C 0.335 176.228 175.900 -0.011 0.000 1.270 490 Y CA -1.245 56.846 58.100 -0.015 0.000 1.902 490 Y CB -0.829 37.620 38.460 -0.018 0.000 1.981 490 Y HN -0.029 nan 8.280 nan 0.000 0.428 491 V N 1.656 121.617 119.914 0.079 0.000 2.493 491 V HA 0.186 4.306 4.120 0.000 0.000 0.292 491 V C 1.253 177.379 176.094 0.053 0.000 1.016 491 V CA 1.201 63.532 62.300 0.053 0.000 1.097 491 V CB 0.313 32.147 31.823 0.020 0.000 0.947 491 V HN 0.979 nan 8.190 nan 0.000 0.479 492 G N 4.065 112.894 108.800 0.048 0.000 2.176 492 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 492 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 492 G C 0.184 175.110 174.900 0.044 0.000 0.979 492 G CA 0.189 45.312 45.100 0.039 0.000 0.641 492 G HN 0.858 nan 8.290 nan 0.000 0.530 493 L N 1.140 122.402 121.223 0.065 0.000 2.534 493 L HA 0.526 4.866 4.340 0.000 0.000 0.271 493 L C -0.587 176.293 176.870 0.015 0.000 1.178 493 L CA 0.257 55.126 54.840 0.049 0.000 0.907 493 L CB 0.656 42.749 42.059 0.057 0.000 1.164 493 L HN 0.150 nan 8.230 nan 0.000 0.482 494 D N 3.311 123.716 120.400 0.008 0.000 2.479 494 D HA 0.159 4.799 4.640 0.000 0.000 0.246 494 D C 0.081 176.385 176.300 0.006 0.000 1.336 494 D CA -0.436 53.568 54.000 0.006 0.000 0.967 494 D CB 1.323 42.133 40.800 0.016 0.000 1.275 494 D HN 0.543 nan 8.370 nan 0.000 0.577 495 D N 2.055 122.452 120.400 -0.004 0.000 2.264 495 D HA -0.026 4.614 4.640 0.000 0.000 0.208 495 D C 1.973 178.320 176.300 0.077 0.000 0.966 495 D CA 0.770 54.775 54.000 0.007 0.000 0.864 495 D CB 0.079 40.871 40.800 -0.014 0.000 0.933 495 D HN 0.625 nan 8.370 nan 0.000 0.499 496 G N 0.598 109.435 108.800 0.062 0.000 2.586 496 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 496 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 496 G C 1.333 176.268 174.900 0.059 0.000 1.128 496 G CA 0.226 45.365 45.100 0.066 0.000 0.774 496 G HN 0.166 nan 8.290 nan 0.000 0.543 497 E N -0.198 120.033 120.200 0.053 0.000 2.478 497 E HA 0.122 4.472 4.350 0.000 0.000 0.194 497 E C 0.580 177.217 176.600 0.062 0.000 1.045 497 E CA -0.035 56.392 56.400 0.046 0.000 0.868 497 E CB 0.491 30.210 29.700 0.031 0.000 0.885 497 E HN 0.456 nan 8.360 nan 0.000 0.505 498 I N 1.391 122.021 120.570 0.100 0.000 2.385 498 I HA 0.063 4.233 4.170 0.000 0.000 0.294 498 I C 0.485 176.722 176.117 0.200 0.000 0.988 498 I CA -0.516 60.872 61.300 0.146 0.000 1.265 498 I CB 1.294 39.389 38.000 0.158 0.000 1.388 498 I HN -0.301 nan 8.210 nan 0.000 0.480 499 T N 4.664 119.306 114.554 0.147 0.000 2.656 499 T HA -0.066 4.284 4.350 0.000 0.000 0.258 499 T C 0.997 175.708 174.700 0.018 0.000 1.020 499 T CA 1.299 63.449 62.100 0.083 0.000 1.191 499 T CB -0.154 68.756 68.868 0.071 0.000 1.004 499 T HN 1.082 nan 8.240 nan 0.000 0.498 500 S N 1.539 117.180 115.700 -0.099 0.000 2.427 500 S HA -0.204 4.266 4.470 0.000 0.000 0.253 500 S C 0.067 174.380 174.600 -0.479 0.000 1.246 500 S CA 0.750 58.762 58.200 -0.314 0.000 1.421 500 S CB -2.156 60.769 63.200 -0.458 0.000 1.769 500 S HN 0.686 nan 8.310 nan 0.000 0.620 501 Y N 2.674 122.972 120.300 -0.003 0.000 2.488 501 Y HA 0.778 5.328 4.550 0.000 0.000 0.325 501 Y C 1.142 177.039 175.900 -0.006 0.000 1.204 501 Y CA 0.069 58.166 58.100 -0.005 0.000 1.229 501 Y CB 1.738 40.194 38.460 -0.008 0.000 1.274 501 Y HN 0.481 nan 8.280 nan 0.000 0.493 502 S N 0.000 115.797 115.700 0.161 0.000 2.498 502 S HA 0.000 4.470 4.470 0.000 0.000 0.327 502 S CA 0.000 58.251 58.200 0.085 0.000 1.107 502 S CB 0.000 63.226 63.200 0.043 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517