REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bs9_1_E DATA FIRST_RESID 2 DATA SEQUENCE GVVNVPSNGR EKFKKNWKFC VGTGRLGLAL QKEYLDHLKL VQEKIGFRYI DATA SEQUENCE RGHGLLSDDV GIYREVEIDG EMKPFYNFTY IDRIVDSYLA LNIRPFIEFG DATA SEQUENCE FMPKALASGD QTVFYWKGNV TPPKDYNKWR DLIVAVVSHF IERYGIEEVR DATA SEQUENCE TWLFEVWNEP NLVNFWKDAN KQEYFKLYEV TARAVKSVDP HLQVGGPAIC DATA SEQUENCE GGSDEWITDF LHFCAERRVP VDFVSRHAYT SKAPHKKTFE YYYQELEPPE DATA SEQUENCE DMLEQFKTVR ALIRQSPFPH LPLHITEYNT SYSPINPVHD TALNAAYIAR DATA SEQUENCE ILSEGGDYVD SFSYWTFSDV FEEMDVPKAL FHGGFGLVAL HSIPKPTFHA DATA SEQUENCE FTFFNALGDE LLYRDGEMIV TRRKDGSIAA VLWNLVMEKG EGLTKEVQLV DATA SEQUENCE IPVSESAVFI KRQIVNEQYG NAWRVWKQMG RPRFPSRQAV ETLRQVAQPH DATA SEQUENCE VMTEQRRATD GVIHLSIVLS KNEVTLIEIE QVRDETSTYV GLDDGEITSY DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 2 G C 0.000 174.859 174.900 -0.068 0.000 0.946 2 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 3 V N 0.766 120.636 119.914 -0.072 0.000 2.385 3 V HA 0.410 4.533 4.120 0.004 0.000 0.269 3 V C 0.232 176.248 176.094 -0.130 0.000 1.043 3 V CA -0.540 61.704 62.300 -0.092 0.000 0.906 3 V CB 1.145 32.920 31.823 -0.079 0.000 0.995 3 V HN 0.551 nan 8.190 nan 0.000 0.467 4 V N 6.021 125.821 119.914 -0.190 0.000 2.364 4 V HA 0.310 4.432 4.120 0.004 0.000 0.272 4 V C 0.250 176.163 176.094 -0.302 0.000 1.036 4 V CA -0.679 61.422 62.300 -0.333 0.000 0.880 4 V CB 1.242 32.752 31.823 -0.521 0.000 0.991 4 V HN 0.817 nan 8.190 nan 0.000 0.460 5 N N 4.465 123.010 118.700 -0.258 0.000 2.437 5 N HA 0.220 4.962 4.740 0.004 0.000 0.243 5 N C -0.348 175.031 175.510 -0.218 0.000 1.041 5 N CA -0.207 52.733 53.050 -0.182 0.000 0.940 5 N CB 1.759 40.181 38.487 -0.107 0.000 1.133 5 N HN 0.385 nan 8.380 nan 0.000 0.506 6 V N 4.573 124.362 119.914 -0.207 0.000 2.479 6 V HA 0.123 4.246 4.120 0.004 0.000 0.281 6 V C -1.739 174.321 176.094 -0.057 0.000 1.031 6 V CA -1.175 61.035 62.300 -0.149 0.000 1.038 6 V CB 0.278 32.031 31.823 -0.116 0.000 0.981 6 V HN 0.440 nan 8.190 nan 0.000 0.478 7 P HA 0.169 nan 4.420 nan 0.000 0.269 7 P C 0.844 178.147 177.300 0.006 0.000 1.209 7 P CA 0.019 63.123 63.100 0.008 0.000 0.776 7 P CB 0.645 32.368 31.700 0.037 0.000 0.876 8 S N 0.458 116.159 115.700 0.003 0.000 2.368 8 S HA -0.077 4.396 4.470 0.004 0.000 0.225 8 S C 0.725 175.330 174.600 0.009 0.000 1.030 8 S CA 1.238 59.439 58.200 0.002 0.000 0.999 8 S CB -0.457 62.743 63.200 0.001 0.000 0.844 8 S HN 0.572 nan 8.310 nan 0.000 0.459 9 N N 0.003 118.712 118.700 0.015 0.000 2.240 9 N HA 0.516 5.259 4.740 0.004 0.000 0.302 9 N C -0.616 174.911 175.510 0.028 0.000 1.106 9 N CA -0.287 52.775 53.050 0.020 0.000 0.778 9 N CB 2.172 40.669 38.487 0.017 0.000 1.431 9 N HN 0.265 nan 8.380 nan 0.000 0.479 10 G N 0.127 108.947 108.800 0.033 0.000 2.482 10 G HA2 0.311 4.273 3.960 0.004 0.000 0.317 10 G HA3 0.311 4.273 3.960 0.004 0.000 0.317 10 G C 0.568 175.489 174.900 0.036 0.000 1.241 10 G CA -0.215 44.908 45.100 0.039 0.000 0.967 10 G HN 0.379 nan 8.290 nan 0.000 0.482 11 R N -0.070 120.450 120.500 0.034 0.000 2.100 11 R HA 0.106 4.448 4.340 0.004 0.000 0.220 11 R C 0.958 177.278 176.300 0.035 0.000 1.091 11 R CA 0.809 56.927 56.100 0.030 0.000 0.986 11 R CB -0.023 30.292 30.300 0.025 0.000 0.888 11 R HN 0.566 nan 8.270 nan 0.000 0.444 12 E N 1.101 121.325 120.200 0.041 0.000 2.318 12 E HA 0.155 4.508 4.350 0.004 0.000 0.265 12 E C -0.549 176.095 176.600 0.073 0.000 1.069 12 E CA -0.414 56.017 56.400 0.050 0.000 0.893 12 E CB 1.047 30.777 29.700 0.050 0.000 1.076 12 E HN 0.021 nan 8.360 nan 0.000 0.414 13 K N 1.517 121.966 120.400 0.081 0.000 2.182 13 K HA 0.303 4.625 4.320 0.004 0.000 0.262 13 K C -0.346 176.355 176.600 0.169 0.000 0.957 13 K CA -0.790 55.564 56.287 0.112 0.000 0.842 13 K CB 1.036 33.581 32.500 0.075 0.000 1.099 13 K HN 0.368 nan 8.250 nan 0.000 0.438 14 F N 3.809 123.801 119.950 0.070 0.000 2.421 14 F HA 0.165 4.694 4.527 0.004 0.000 0.358 14 F C 0.368 176.264 175.800 0.160 0.000 1.115 14 F CA -0.364 57.699 58.000 0.105 0.000 1.160 14 F CB 0.501 39.561 39.000 0.099 0.000 1.123 14 F HN 0.278 nan 8.300 nan 0.000 0.508 15 K N 5.207 125.353 120.400 -0.423 0.000 2.138 15 K HA 0.160 4.482 4.320 0.004 0.000 0.251 15 K C 0.589 177.014 176.600 -0.292 0.000 1.015 15 K CA -0.733 55.398 56.287 -0.260 0.000 0.917 15 K CB 0.662 33.073 32.500 -0.149 0.000 1.021 15 K HN 0.514 nan 8.250 nan 0.000 0.485 16 K N 1.716 122.047 120.400 -0.115 0.000 2.437 16 K HA 0.024 4.346 4.320 0.004 0.000 0.198 16 K C 0.579 177.030 176.600 -0.248 0.000 1.024 16 K CA 0.163 56.358 56.287 -0.154 0.000 1.148 16 K CB -0.110 32.329 32.500 -0.101 0.000 0.860 16 K HN 0.435 nan 8.250 nan 0.000 0.515 17 N N 1.059 119.698 118.700 -0.102 0.000 2.205 17 N HA -0.180 4.562 4.740 0.004 0.000 0.186 17 N C 1.480 176.896 175.510 -0.157 0.000 1.015 17 N CA 0.986 54.012 53.050 -0.040 0.000 0.862 17 N CB -0.272 38.264 38.487 0.083 0.000 0.986 17 N HN 0.498 nan 8.380 nan 0.000 0.429 18 W N 2.085 123.259 121.300 -0.209 0.000 2.465 18 W HA -0.038 4.625 4.660 0.004 0.000 0.268 18 W C 0.481 176.890 176.519 -0.184 0.000 1.242 18 W CA 0.737 57.778 57.345 -0.506 0.000 1.248 18 W CB -0.468 28.887 29.460 -0.174 0.000 1.118 18 W HN 0.222 nan 8.180 nan 0.000 0.587 19 K N -0.785 119.088 120.400 -0.879 0.000 2.478 19 K HA 0.122 4.444 4.320 0.004 0.000 0.205 19 K C 1.252 177.793 176.600 -0.099 0.000 1.033 19 K CA -0.539 55.417 56.287 -0.552 0.000 1.091 19 K CB -1.034 30.611 32.500 -1.426 0.000 0.844 19 K HN -0.055 nan 8.250 nan 0.000 0.507 20 F N 1.345 121.183 119.950 -0.186 0.000 2.126 20 F HA -0.082 4.448 4.527 0.005 0.000 0.299 20 F C 0.548 176.415 175.800 0.111 0.000 1.096 20 F CA 0.740 58.729 58.000 -0.018 0.000 1.255 20 F CB 0.265 39.255 39.000 -0.016 0.000 0.997 20 F HN 0.248 nan 8.300 nan 0.000 0.479 21 C N 0.205 119.626 119.300 0.202 0.000 2.888 21 C HA 0.727 5.189 4.460 0.004 0.000 0.308 21 C C -0.838 173.997 174.990 -0.257 0.000 1.213 21 C CA -0.900 58.114 59.018 -0.006 0.000 1.461 21 C CB 0.830 28.622 27.740 0.088 0.000 1.934 21 C HN 0.070 nan 8.230 nan 0.000 0.474 22 V N 3.675 123.236 119.914 -0.588 0.000 3.001 22 V HA 0.926 5.048 4.120 0.004 0.000 0.314 22 V C 0.411 176.251 176.094 -0.423 0.000 1.099 22 V CA 0.470 62.307 62.300 -0.772 0.000 0.989 22 V CB 2.155 32.952 31.823 -1.710 0.000 1.040 22 V HN 1.224 nan 8.190 nan 0.000 0.434 23 G N 1.448 110.082 108.800 -0.277 0.000 2.451 23 G HA2 0.597 4.559 3.960 0.004 0.000 0.303 23 G HA3 0.597 4.559 3.960 0.004 0.000 0.303 23 G C -0.533 174.222 174.900 -0.242 0.000 1.166 23 G CA 0.009 45.021 45.100 -0.146 0.000 0.884 23 G HN 0.982 nan 8.290 nan 0.000 0.514 24 T N -1.072 113.310 114.554 -0.287 0.000 2.900 24 T HA 0.623 4.976 4.350 0.004 0.000 0.303 24 T C 0.764 175.300 174.700 -0.273 0.000 1.142 24 T CA 0.357 62.386 62.100 -0.118 0.000 1.007 24 T CB 1.091 70.098 68.868 0.232 0.000 1.156 24 T HN 0.976 nan 8.240 nan 0.000 0.490 25 G N 2.095 110.873 108.800 -0.035 0.000 2.744 25 G HA2 0.333 4.295 3.960 0.004 0.000 0.257 25 G HA3 0.333 4.295 3.960 0.004 0.000 0.257 25 G C 0.168 174.996 174.900 -0.120 0.000 1.244 25 G CA -0.545 44.495 45.100 -0.101 0.000 0.916 25 G HN 1.071 nan 8.290 nan 0.000 0.564 26 R N -0.516 119.808 120.500 -0.293 0.000 2.734 26 R HA 0.109 4.452 4.340 0.004 0.000 0.266 26 R C 1.032 177.198 176.300 -0.222 0.000 1.044 26 R CA -0.597 55.328 56.100 -0.292 0.000 1.128 26 R CB 0.395 30.226 30.300 -0.781 0.000 1.010 26 R HN 0.341 nan 8.270 nan 0.000 0.461 27 L N 2.316 123.458 121.223 -0.135 0.000 2.191 27 L HA -0.109 4.233 4.340 0.004 0.000 0.212 27 L C 2.371 179.098 176.870 -0.239 0.000 1.103 27 L CA 1.932 56.705 54.840 -0.112 0.000 0.769 27 L CB -1.006 41.041 42.059 -0.020 0.000 0.908 27 L HN 1.090 nan 8.230 nan 0.000 0.438 28 G N 0.101 108.752 108.800 -0.249 0.000 2.448 28 G HA2 -0.210 3.752 3.960 0.004 0.000 0.219 28 G HA3 -0.210 3.752 3.960 0.004 0.000 0.219 28 G C 1.654 176.339 174.900 -0.359 0.000 1.127 28 G CA 0.303 45.238 45.100 -0.276 0.000 0.766 28 G HN 0.303 nan 8.290 nan 0.000 0.552 29 L N 0.540 121.536 121.223 -0.379 0.000 2.313 29 L HA 0.105 4.447 4.340 0.004 0.000 0.214 29 L C 3.167 179.639 176.870 -0.663 0.000 1.119 29 L CA 0.499 55.118 54.840 -0.368 0.000 0.809 29 L CB -0.178 41.751 42.059 -0.216 0.000 0.933 29 L HN 0.263 nan 8.230 nan 0.000 0.449 30 A N 0.164 122.357 122.820 -1.045 0.000 2.186 30 A HA -0.136 4.186 4.320 0.004 0.000 0.219 30 A C 2.151 179.320 177.584 -0.692 0.000 1.159 30 A CA 1.145 52.281 52.037 -1.501 0.000 0.680 30 A CB -0.603 17.808 19.000 -0.982 0.000 0.787 30 A HN 0.435 nan 8.150 nan 0.000 0.467 31 L N -0.816 120.101 121.223 -0.509 0.000 2.291 31 L HA -0.075 4.268 4.340 0.004 0.000 0.214 31 L C 1.060 177.778 176.870 -0.254 0.000 1.120 31 L CA 0.236 54.852 54.840 -0.374 0.000 0.799 31 L CB -0.366 41.411 42.059 -0.471 0.000 0.925 31 L HN 0.465 nan 8.230 nan 0.000 0.446 32 Q N 0.575 120.235 119.800 -0.232 0.000 2.332 32 Q HA -0.027 4.315 4.340 0.004 0.000 0.263 32 Q C 0.950 176.920 176.000 -0.050 0.000 0.979 32 Q CA -0.024 55.705 55.803 -0.123 0.000 0.885 32 Q CB 1.290 29.972 28.738 -0.093 0.000 1.218 32 Q HN 0.076 nan 8.270 nan 0.000 0.405 33 K N 2.426 122.796 120.400 -0.049 0.000 2.057 33 K HA -0.239 4.083 4.320 0.004 0.000 0.207 33 K C 1.546 178.135 176.600 -0.019 0.000 1.049 33 K CA 1.680 57.954 56.287 -0.022 0.000 0.931 33 K CB 0.205 32.686 32.500 -0.032 0.000 0.714 33 K HN 0.568 nan 8.250 nan 0.000 0.440 34 E N -0.058 120.097 120.200 -0.076 0.000 2.118 34 E HA -0.226 4.126 4.350 0.004 0.000 0.195 34 E C 1.841 178.271 176.600 -0.283 0.000 0.992 34 E CA 1.444 57.735 56.400 -0.181 0.000 0.804 34 E CB -0.420 29.137 29.700 -0.239 0.000 0.741 34 E HN 0.419 nan 8.360 nan 0.000 0.458 35 Y N 0.258 120.401 120.300 -0.262 0.000 2.145 35 Y HA -0.174 4.378 4.550 0.004 0.000 0.286 35 Y C 1.882 177.813 175.900 0.051 0.000 1.145 35 Y CA 1.868 59.886 58.100 -0.136 0.000 1.148 35 Y CB -0.081 38.349 38.460 -0.048 0.000 0.981 35 Y HN 0.042 nan 8.280 nan 0.000 0.507 36 L N -0.145 121.266 121.223 0.314 0.000 2.141 36 L HA -0.209 4.133 4.340 0.004 0.000 0.209 36 L C 1.962 178.917 176.870 0.141 0.000 1.094 36 L CA 1.144 56.121 54.840 0.228 0.000 0.763 36 L CB -0.586 41.561 42.059 0.146 0.000 0.908 36 L HN 0.245 nan 8.230 nan 0.000 0.437 37 D N -0.494 119.972 120.400 0.110 0.000 2.092 37 D HA -0.200 4.442 4.640 0.004 0.000 0.193 37 D C 2.068 178.503 176.300 0.225 0.000 0.994 37 D CA 1.477 55.558 54.000 0.135 0.000 0.828 37 D CB -0.329 40.549 40.800 0.130 0.000 0.963 37 D HN 0.472 nan 8.370 nan 0.000 0.450 38 H N -0.174 118.933 119.070 0.061 0.000 2.387 38 H HA -0.023 4.535 4.556 0.004 0.000 0.299 38 H C 2.233 177.682 175.328 0.201 0.000 1.090 38 H CA 0.103 56.205 56.048 0.090 0.000 1.332 38 H CB 0.251 30.012 29.762 -0.001 0.000 1.386 38 H HN 0.063 nan 8.280 nan 0.000 0.516 39 L N 1.373 122.769 121.223 0.289 0.000 2.072 39 L HA -0.159 4.183 4.340 0.004 0.000 0.205 39 L C 2.432 179.305 176.870 0.004 0.000 1.079 39 L CA 1.361 56.185 54.840 -0.027 0.000 0.752 39 L CB -0.392 41.555 42.059 -0.186 0.000 0.906 39 L HN 0.225 nan 8.230 nan 0.000 0.436 40 K N -0.166 120.270 120.400 0.060 0.000 2.032 40 K HA -0.266 4.057 4.320 0.004 0.000 0.209 40 K C 2.158 178.800 176.600 0.071 0.000 1.048 40 K CA 1.635 57.952 56.287 0.050 0.000 0.927 40 K CB -0.159 32.377 32.500 0.059 0.000 0.712 40 K HN 0.154 nan 8.250 nan 0.000 0.441 41 L N 0.991 122.279 121.223 0.108 0.000 2.012 41 L HA -0.168 4.174 4.340 0.004 0.000 0.210 41 L C 2.102 179.107 176.870 0.225 0.000 1.073 41 L CA 1.508 56.434 54.840 0.142 0.000 0.748 41 L CB -0.530 41.583 42.059 0.090 0.000 0.891 41 L HN 0.020 nan 8.230 nan 0.000 0.431 42 V N -0.603 119.453 119.914 0.236 0.000 2.490 42 V HA -0.238 3.884 4.120 0.004 0.000 0.250 42 V C 2.535 178.656 176.094 0.044 0.000 1.061 42 V CA 1.451 63.880 62.300 0.216 0.000 1.064 42 V CB -0.545 31.427 31.823 0.248 0.000 0.670 42 V HN 0.536 nan 8.190 nan 0.000 0.461 43 Q N -0.555 119.250 119.800 0.008 0.000 2.269 43 Q HA -0.078 4.264 4.340 0.004 0.000 0.201 43 Q C 2.170 178.143 176.000 -0.045 0.000 0.946 43 Q CA 0.905 56.675 55.803 -0.054 0.000 0.877 43 Q CB 0.016 28.710 28.738 -0.074 0.000 0.963 43 Q HN 0.709 nan 8.270 nan 0.000 0.472 44 E N 0.190 120.394 120.200 0.005 0.000 2.072 44 E HA -0.097 4.255 4.350 0.004 0.000 0.190 44 E C 1.576 178.188 176.600 0.019 0.000 0.982 44 E CA 0.688 57.100 56.400 0.020 0.000 0.803 44 E CB 0.285 30.018 29.700 0.055 0.000 0.755 44 E HN 0.075 nan 8.360 nan 0.000 0.453 45 K N -0.115 120.301 120.400 0.027 0.000 2.334 45 K HA 0.213 4.535 4.320 0.004 0.000 0.195 45 K C 0.445 176.982 176.600 -0.106 0.000 1.045 45 K CA 0.342 56.630 56.287 0.002 0.000 1.004 45 K CB 1.035 33.578 32.500 0.071 0.000 0.837 45 K HN 0.082 nan 8.250 nan 0.000 0.510 46 I N 0.211 120.668 120.570 -0.188 0.000 2.500 46 I HA 0.221 4.393 4.170 0.004 0.000 0.286 46 I C -0.094 175.784 176.117 -0.398 0.000 1.063 46 I CA -0.807 60.294 61.300 -0.331 0.000 1.062 46 I CB 2.199 39.869 38.000 -0.549 0.000 1.223 46 I HN -0.117 nan 8.210 nan 0.000 0.435 47 G N 6.161 114.748 108.800 -0.354 0.000 2.807 47 G HA2 0.427 4.389 3.960 0.004 0.000 0.316 47 G HA3 0.427 4.389 3.960 0.004 0.000 0.316 47 G C -0.349 174.313 174.900 -0.396 0.000 0.900 47 G CA -0.204 44.714 45.100 -0.303 0.000 1.499 47 G HN 0.356 nan 8.290 nan 0.000 0.484 48 F N 0.585 120.370 119.950 -0.275 0.000 2.518 48 F HA 0.196 4.726 4.527 0.004 0.000 0.359 48 F C 1.920 177.487 175.800 -0.389 0.000 1.118 48 F CA -0.203 57.599 58.000 -0.330 0.000 1.287 48 F CB 1.350 40.152 39.000 -0.329 0.000 1.132 48 F HN 0.354 nan 8.300 nan 0.000 0.587 49 R N 1.444 121.804 120.500 -0.234 0.000 2.100 49 R HA 0.048 4.390 4.340 0.004 0.000 0.220 49 R C -0.697 175.085 176.300 -0.864 0.000 1.091 49 R CA 0.818 56.602 56.100 -0.527 0.000 0.986 49 R CB 0.092 30.066 30.300 -0.543 0.000 0.888 49 R HN 0.496 nan 8.270 nan 0.000 0.444 50 Y N -0.740 119.263 120.300 -0.496 0.000 2.576 50 Y HA 0.509 5.062 4.550 0.005 0.000 0.346 50 Y C -0.652 174.972 175.900 -0.460 0.000 1.018 50 Y CA -1.098 56.702 58.100 -0.500 0.000 1.050 50 Y CB 2.102 40.257 38.460 -0.509 0.000 1.280 50 Y HN -0.158 nan 8.280 nan 0.000 0.474 51 I N 2.711 123.076 120.570 -0.342 0.000 2.569 51 I HA 0.532 4.705 4.170 0.004 0.000 0.290 51 I C -1.448 174.500 176.117 -0.280 0.000 1.088 51 I CA -0.736 60.298 61.300 -0.443 0.000 1.047 51 I CB 1.066 38.607 38.000 -0.764 0.000 1.237 51 I HN 0.557 nan 8.210 nan 0.000 0.421 52 R N 5.709 126.086 120.500 -0.205 0.000 2.532 52 R HA 0.802 5.144 4.340 0.004 0.000 0.297 52 R C -1.309 174.984 176.300 -0.012 0.000 0.984 52 R CA -0.545 55.481 56.100 -0.123 0.000 0.884 52 R CB 1.790 31.923 30.300 -0.278 0.000 1.182 52 R HN 0.885 nan 8.270 nan 0.000 0.442 53 G N 2.491 111.301 108.800 0.015 0.000 2.623 53 G HA2 0.358 4.320 3.960 0.004 0.000 0.290 53 G HA3 0.358 4.320 3.960 0.004 0.000 0.290 53 G C -1.338 173.585 174.900 0.038 0.000 1.437 53 G CA -0.619 44.501 45.100 0.033 0.000 0.798 53 G HN 0.564 nan 8.290 nan 0.000 0.488 54 H N -0.824 118.378 119.070 0.221 0.000 2.546 54 H HA 0.524 5.082 4.556 0.004 0.000 0.365 54 H C 1.328 176.680 175.328 0.040 0.000 1.220 54 H CA 0.489 56.578 56.048 0.068 0.000 1.386 54 H CB 1.230 31.179 29.762 0.312 0.000 1.510 54 H HN 1.668 nan 8.280 nan 0.000 0.591 55 G N 0.518 109.383 108.800 0.108 0.000 2.131 55 G HA2 -0.273 3.690 3.960 0.004 0.000 0.223 55 G HA3 -0.273 3.690 3.960 0.004 0.000 0.223 55 G C 0.996 175.987 174.900 0.152 0.000 0.990 55 G CA 0.416 45.631 45.100 0.191 0.000 0.671 55 G HN 0.598 nan 8.290 nan 0.000 0.521 56 L N -0.045 121.270 121.223 0.153 0.000 2.083 56 L HA 0.252 4.595 4.340 0.004 0.000 0.209 56 L C 2.149 179.178 176.870 0.265 0.000 1.083 56 L CA 2.406 57.370 54.840 0.205 0.000 0.752 56 L CB -0.214 41.988 42.059 0.238 0.000 0.899 56 L HN 0.370 nan 8.230 nan 0.000 0.433 57 L N -0.976 120.427 121.223 0.299 0.000 2.640 57 L HA 0.216 4.559 4.340 0.004 0.000 0.230 57 L C 0.923 178.005 176.870 0.352 0.000 1.123 57 L CA -0.358 54.682 54.840 0.334 0.000 0.900 57 L CB -0.216 42.075 42.059 0.386 0.000 1.146 57 L HN 0.070 nan 8.230 nan 0.000 0.484 58 S N -0.161 115.749 115.700 0.351 0.000 2.614 58 S HA 0.046 4.518 4.470 0.004 0.000 0.265 58 S C 0.775 175.557 174.600 0.302 0.000 1.303 58 S CA -0.548 57.890 58.200 0.396 0.000 1.000 58 S CB 0.992 64.520 63.200 0.546 0.000 0.935 58 S HN 0.190 nan 8.310 nan 0.000 0.551 59 D N 1.141 121.715 120.400 0.291 0.000 2.347 59 D HA -0.085 4.558 4.640 0.004 0.000 0.215 59 D C 1.418 177.829 176.300 0.185 0.000 0.976 59 D CA 0.498 54.633 54.000 0.224 0.000 0.884 59 D CB -0.101 40.821 40.800 0.203 0.000 0.915 59 D HN 0.636 nan 8.370 nan 0.000 0.526 60 D N 0.846 121.354 120.400 0.181 0.000 2.097 60 D HA -0.124 4.518 4.640 0.004 0.000 0.197 60 D C 2.106 178.544 176.300 0.229 0.000 0.984 60 D CA 0.520 54.613 54.000 0.156 0.000 0.826 60 D CB -0.655 40.188 40.800 0.071 0.000 0.973 60 D HN 0.045 nan 8.370 nan 0.000 0.460 61 V N 0.640 120.675 119.914 0.201 0.000 2.407 61 V HA -0.024 4.099 4.120 0.004 0.000 0.248 61 V C 2.044 178.289 176.094 0.250 0.000 1.055 61 V CA 1.938 64.401 62.300 0.273 0.000 1.049 61 V CB -1.168 30.771 31.823 0.194 0.000 0.662 61 V HN 0.680 nan 8.190 nan 0.000 0.455 62 G N -0.880 108.028 108.800 0.181 0.000 2.132 62 G HA2 -0.265 3.697 3.960 0.004 0.000 0.228 62 G HA3 -0.265 3.697 3.960 0.004 0.000 0.228 62 G C 0.552 175.492 174.900 0.065 0.000 1.000 62 G CA 0.479 45.642 45.100 0.105 0.000 0.693 62 G HN 0.438 nan 8.290 nan 0.000 0.515 63 I N -1.088 119.547 120.570 0.108 0.000 2.142 63 I HA -0.005 4.167 4.170 0.004 0.000 0.240 63 I C 1.487 177.643 176.117 0.065 0.000 1.078 63 I CA 1.054 62.371 61.300 0.029 0.000 1.343 63 I CB -0.084 37.982 38.000 0.111 0.000 1.046 63 I HN 0.334 nan 8.210 nan 0.000 0.405 64 Y N 3.098 123.433 120.300 0.058 0.000 2.350 64 Y HA 0.406 4.959 4.550 0.004 0.000 0.340 64 Y C 0.006 175.917 175.900 0.019 0.000 1.006 64 Y CA -0.619 57.506 58.100 0.041 0.000 1.166 64 Y CB 0.211 38.744 38.460 0.123 0.000 1.168 64 Y HN -0.034 nan 8.280 nan 0.000 0.502 65 R N 4.341 124.459 120.500 -0.636 0.000 2.837 65 R HA 0.472 4.814 4.340 0.004 0.000 0.271 65 R C -1.109 174.757 176.300 -0.723 0.000 0.993 65 R CA -1.010 54.802 56.100 -0.479 0.000 0.931 65 R CB 2.157 32.331 30.300 -0.211 0.000 1.206 65 R HN 0.800 nan 8.270 nan 0.000 0.474 66 E N 0.083 120.046 120.200 -0.394 0.000 2.392 66 E HA 0.707 5.060 4.350 0.004 0.000 0.269 66 E C -1.073 175.424 176.600 -0.173 0.000 0.924 66 E CA -1.234 55.010 56.400 -0.260 0.000 0.784 66 E CB 2.709 32.323 29.700 -0.143 0.000 1.292 66 E HN 0.113 nan 8.360 nan 0.000 0.447 67 V N 1.488 121.316 119.914 -0.144 0.000 5.540 67 V HA -0.081 4.041 4.120 0.004 0.000 0.235 67 V C -1.303 174.728 176.094 -0.106 0.000 1.012 67 V CA -0.273 61.932 62.300 -0.158 0.000 1.458 67 V CB 0.677 32.381 31.823 -0.198 0.000 0.288 67 V HN 0.792 nan 8.190 nan 0.000 0.438 68 E N 5.054 125.198 120.200 -0.094 0.000 2.081 68 E HA 0.645 4.997 4.350 0.004 0.000 0.281 68 E C -0.720 175.843 176.600 -0.061 0.000 0.986 68 E CA -0.497 55.864 56.400 -0.064 0.000 0.796 68 E CB 0.960 30.627 29.700 -0.055 0.000 1.085 68 E HN 0.653 nan 8.360 nan 0.000 0.398 69 I N 4.458 125.000 120.570 -0.046 0.000 2.411 69 I HA 0.135 4.307 4.170 0.004 0.000 0.284 69 I C -0.435 175.667 176.117 -0.025 0.000 1.012 69 I CA -0.665 60.613 61.300 -0.037 0.000 1.119 69 I CB 1.457 39.438 38.000 -0.031 0.000 1.261 69 I HN 0.644 nan 8.210 nan 0.000 0.448 70 D N 5.736 126.121 120.400 -0.024 0.000 2.697 70 D HA -0.193 4.449 4.640 0.004 0.000 0.238 70 D C 1.028 177.319 176.300 -0.015 0.000 1.152 70 D CA 1.559 55.548 54.000 -0.018 0.000 0.666 70 D CB -0.686 40.106 40.800 -0.013 0.000 1.037 70 D HN 1.114 nan 8.370 nan 0.000 0.423 71 G N 0.218 109.007 108.800 -0.018 0.000 2.160 71 G HA2 -0.310 3.653 3.960 0.004 0.000 0.251 71 G HA3 -0.310 3.653 3.960 0.004 0.000 0.251 71 G C 0.110 175.003 174.900 -0.011 0.000 1.008 71 G CA 0.500 45.591 45.100 -0.014 0.000 0.724 71 G HN 0.689 nan 8.290 nan 0.000 0.514 72 E N -0.285 119.907 120.200 -0.014 0.000 2.274 72 E HA 0.560 4.912 4.350 0.004 0.000 0.269 72 E C 0.320 176.910 176.600 -0.016 0.000 0.891 72 E CA -1.019 55.376 56.400 -0.009 0.000 0.784 72 E CB 0.526 30.224 29.700 -0.004 0.000 1.225 72 E HN 0.085 nan 8.360 nan 0.000 0.412 73 M N 3.132 122.725 119.600 -0.012 0.000 2.200 73 M HA 0.335 4.817 4.480 0.004 0.000 0.355 73 M C -0.478 175.812 176.300 -0.017 0.000 1.283 73 M CA 0.391 55.679 55.300 -0.020 0.000 1.124 73 M CB 0.278 32.873 32.600 -0.008 0.000 1.625 73 M HN 0.374 nan 8.290 nan 0.000 0.463 74 K N 3.630 124.004 120.400 -0.043 0.000 2.477 74 K HA 0.609 4.931 4.320 0.004 0.000 0.255 74 K C -2.550 173.982 176.600 -0.113 0.000 0.952 74 K CA -1.630 54.632 56.287 -0.042 0.000 0.826 74 K CB 2.485 34.968 32.500 -0.027 0.000 1.331 74 K HN 0.342 nan 8.250 nan 0.000 0.437 75 P HA 0.134 nan 4.420 nan 0.000 0.275 75 P C -1.224 175.788 177.300 -0.479 0.000 1.227 75 P CA -0.048 62.825 63.100 -0.378 0.000 0.781 75 P CB 0.420 31.992 31.700 -0.214 0.000 0.906 76 F N 2.961 122.370 119.950 -0.902 0.000 2.561 76 F HA 0.443 4.972 4.527 0.003 0.000 0.313 76 F C -1.473 173.820 175.800 -0.845 0.000 1.126 76 F CA -0.862 56.708 58.000 -0.715 0.000 0.918 76 F CB 1.560 40.302 39.000 -0.431 0.000 1.199 76 F HN 0.184 nan 8.300 nan 0.000 0.444 77 Y N 4.739 124.469 120.300 -0.950 0.000 2.464 77 Y HA 0.293 4.846 4.550 0.004 0.000 0.326 77 Y C -0.027 175.069 175.900 -1.340 0.000 0.969 77 Y CA -0.904 56.631 58.100 -0.941 0.000 1.270 77 Y CB 0.818 38.803 38.460 -0.791 0.000 1.103 77 Y HN 0.484 nan 8.280 nan 0.000 0.491 78 N N 3.681 121.965 118.700 -0.693 0.000 2.437 78 N HA 0.155 4.897 4.740 0.004 0.000 0.243 78 N C -0.583 174.653 175.510 -0.457 0.000 1.041 78 N CA -0.216 52.594 53.050 -0.400 0.000 0.940 78 N CB 0.267 38.745 38.487 -0.014 0.000 1.133 78 N HN 0.535 nan 8.380 nan 0.000 0.506 79 F N 1.071 120.959 119.950 -0.104 0.000 2.693 79 F HA 0.153 4.682 4.527 0.003 0.000 0.303 79 F C 2.072 177.907 175.800 0.059 0.000 1.097 79 F CA -0.273 57.702 58.000 -0.042 0.000 1.330 79 F CB 0.282 39.115 39.000 -0.279 0.000 1.067 79 F HN 0.340 nan 8.300 nan 0.000 0.565 80 T N -0.371 114.254 114.554 0.118 0.000 2.665 80 T HA -0.237 4.116 4.350 0.004 0.000 0.268 80 T C 1.628 176.464 174.700 0.227 0.000 1.035 80 T CA 1.805 63.968 62.100 0.106 0.000 1.151 80 T CB -0.290 68.548 68.868 -0.050 0.000 0.862 80 T HN 0.212 nan 8.240 nan 0.000 0.438 81 Y N 0.855 121.216 120.300 0.102 0.000 2.269 81 Y HA 0.137 4.689 4.550 0.003 0.000 0.294 81 Y C 2.186 178.137 175.900 0.084 0.000 1.120 81 Y CA -0.437 57.701 58.100 0.063 0.000 1.159 81 Y CB -0.891 37.588 38.460 0.032 0.000 1.024 81 Y HN 0.256 nan 8.280 nan 0.000 0.532 82 I N -0.992 119.779 120.570 0.335 0.000 2.546 82 I HA -0.143 4.030 4.170 0.004 0.000 0.255 82 I C 1.772 178.080 176.117 0.318 0.000 1.163 82 I CA 1.058 62.537 61.300 0.299 0.000 1.457 82 I CB -0.783 37.493 38.000 0.459 0.000 1.092 82 I HN -0.101 nan 8.210 nan 0.000 0.434 83 D N 1.364 121.992 120.400 0.380 0.000 2.106 83 D HA -0.221 4.421 4.640 0.004 0.000 0.191 83 D C 2.308 178.740 176.300 0.220 0.000 0.997 83 D CA 1.389 55.597 54.000 0.347 0.000 0.834 83 D CB -0.305 40.682 40.800 0.311 0.000 0.956 83 D HN 0.317 nan 8.370 nan 0.000 0.448 84 R N 0.168 120.761 120.500 0.155 0.000 2.096 84 R HA -0.061 4.282 4.340 0.004 0.000 0.235 84 R C 2.415 178.678 176.300 -0.062 0.000 1.127 84 R CA 0.713 56.850 56.100 0.061 0.000 0.968 84 R CB -0.241 30.099 30.300 0.066 0.000 0.861 84 R HN 0.214 nan 8.270 nan 0.000 0.440 85 I N -0.026 120.468 120.570 -0.126 0.000 2.163 85 I HA -0.240 3.932 4.170 0.004 0.000 0.240 85 I C 2.191 177.952 176.117 -0.592 0.000 1.081 85 I CA 0.974 62.031 61.300 -0.405 0.000 1.353 85 I CB -0.102 37.654 38.000 -0.406 0.000 1.054 85 I HN -0.010 nan 8.210 nan 0.000 0.407 86 V N 0.532 120.257 119.914 -0.314 0.000 2.548 86 V HA -0.244 3.878 4.120 0.004 0.000 0.249 86 V C 1.989 177.983 176.094 -0.166 0.000 1.055 86 V CA 1.676 63.788 62.300 -0.314 0.000 1.065 86 V CB -0.720 30.977 31.823 -0.211 0.000 0.681 86 V HN 0.369 nan 8.190 nan 0.000 0.462 87 D N 0.872 121.284 120.400 0.021 0.000 2.106 87 D HA -0.172 4.470 4.640 0.004 0.000 0.191 87 D C 2.463 178.759 176.300 -0.006 0.000 0.997 87 D CA 2.044 56.091 54.000 0.079 0.000 0.834 87 D CB -0.409 40.463 40.800 0.119 0.000 0.956 87 D HN 0.591 nan 8.370 nan 0.000 0.448 88 S N -0.336 115.323 115.700 -0.069 0.000 2.399 88 S HA -0.198 4.274 4.470 0.004 0.000 0.231 88 S C 2.085 176.709 174.600 0.040 0.000 1.022 88 S CA 0.649 58.826 58.200 -0.038 0.000 0.983 88 S CB -0.657 62.496 63.200 -0.077 0.000 0.803 88 S HN 0.163 nan 8.310 nan 0.000 0.480 89 Y N 2.237 122.465 120.300 -0.119 0.000 2.114 89 Y HA 0.078 4.631 4.550 0.004 0.000 0.284 89 Y C 2.438 178.221 175.900 -0.196 0.000 1.143 89 Y CA 0.312 58.298 58.100 -0.190 0.000 1.135 89 Y CB -1.147 37.142 38.460 -0.285 0.000 0.980 89 Y HN 0.243 nan 8.280 nan 0.000 0.499 90 L N -0.794 120.418 121.223 -0.017 0.000 2.131 90 L HA -0.166 4.177 4.340 0.004 0.000 0.210 90 L C 2.553 179.401 176.870 -0.037 0.000 1.092 90 L CA 1.046 55.844 54.840 -0.069 0.000 0.759 90 L CB -0.888 41.126 42.059 -0.076 0.000 0.903 90 L HN 0.137 nan 8.230 nan 0.000 0.435 91 A N -0.048 122.768 122.820 -0.007 0.000 2.067 91 A HA -0.039 4.283 4.320 0.004 0.000 0.219 91 A C 1.943 179.519 177.584 -0.014 0.000 1.158 91 A CA 1.044 53.081 52.037 -0.001 0.000 0.661 91 A CB -0.395 18.614 19.000 0.014 0.000 0.801 91 A HN 0.434 nan 8.150 nan 0.000 0.452 92 L N -0.751 120.458 121.223 -0.023 0.000 2.741 92 L HA 0.174 4.516 4.340 0.004 0.000 0.237 92 L C -0.088 176.724 176.870 -0.096 0.000 1.178 92 L CA -0.276 54.536 54.840 -0.047 0.000 0.973 92 L CB -0.281 41.756 42.059 -0.037 0.000 1.255 92 L HN 0.344 nan 8.230 nan 0.000 0.498 93 N N 1.037 119.672 118.700 -0.108 0.000 2.776 93 N HA -0.181 4.561 4.740 0.004 0.000 0.249 93 N C -0.383 174.984 175.510 -0.239 0.000 1.111 93 N CA 0.851 53.810 53.050 -0.151 0.000 0.711 93 N CB -1.013 37.397 38.487 -0.128 0.000 1.065 93 N HN 0.387 nan 8.380 nan 0.000 0.556 94 I N 0.197 120.600 120.570 -0.278 0.000 2.647 94 I HA 0.385 4.558 4.170 0.004 0.000 0.295 94 I C -0.492 175.322 176.117 -0.504 0.000 1.078 94 I CA -0.755 60.287 61.300 -0.430 0.000 1.048 94 I CB 1.393 39.124 38.000 -0.449 0.000 1.239 94 I HN -0.095 nan 8.210 nan 0.000 0.421 95 R N 6.783 126.860 120.500 -0.705 0.000 2.732 95 R HA 0.512 4.855 4.340 0.004 0.000 0.278 95 R C -2.697 173.151 176.300 -0.753 0.000 0.976 95 R CA -1.951 53.691 56.100 -0.763 0.000 0.963 95 R CB 1.331 31.157 30.300 -0.790 0.000 1.150 95 R HN 0.327 nan 8.270 nan 0.000 0.478 96 P HA 0.031 nan 4.420 nan 0.000 0.276 96 P C -0.747 176.240 177.300 -0.522 0.000 1.253 96 P CA 0.050 62.713 63.100 -0.727 0.000 0.766 96 P CB 0.144 31.282 31.700 -0.936 0.000 0.845 97 F N 4.922 124.641 119.950 -0.385 0.000 2.509 97 F HA 0.233 4.762 4.527 0.004 0.000 0.350 97 F C 0.714 176.306 175.800 -0.346 0.000 1.220 97 F CA -0.670 57.102 58.000 -0.379 0.000 1.151 97 F CB -0.129 38.675 39.000 -0.326 0.000 1.379 97 F HN 0.207 nan 8.300 nan 0.000 0.610 98 I N 4.597 125.016 120.570 -0.252 0.000 2.634 98 I HA 0.026 4.198 4.170 0.004 0.000 0.284 98 I C 0.117 176.222 176.117 -0.019 0.000 1.124 98 I CA 0.389 61.573 61.300 -0.193 0.000 1.417 98 I CB 0.771 38.594 38.000 -0.295 0.000 1.396 98 I HN 0.513 nan 8.210 nan 0.000 0.571 99 E N 7.048 127.241 120.200 -0.012 0.000 2.235 99 E HA 0.250 4.603 4.350 0.004 0.000 0.252 99 E C -1.331 175.334 176.600 0.108 0.000 0.886 99 E CA -0.644 55.808 56.400 0.086 0.000 0.767 99 E CB 0.812 30.579 29.700 0.111 0.000 1.205 99 E HN 0.373 nan 8.360 nan 0.000 0.421 100 F N 3.423 123.586 119.950 0.355 0.000 2.490 100 F HA 0.399 4.928 4.527 0.004 0.000 0.357 100 F C 1.100 177.150 175.800 0.417 0.000 1.166 100 F CA 0.430 58.660 58.000 0.384 0.000 1.116 100 F CB 0.889 40.154 39.000 0.442 0.000 1.171 100 F HN 0.542 nan 8.300 nan 0.000 0.576 101 G N 2.236 111.268 108.800 0.387 0.000 2.356 101 G HA2 0.349 4.311 3.960 0.004 0.000 0.294 101 G HA3 0.349 4.311 3.960 0.004 0.000 0.294 101 G C -1.251 173.614 174.900 -0.059 0.000 1.423 101 G CA -0.939 44.198 45.100 0.060 0.000 0.806 101 G HN 0.166 nan 8.290 nan 0.000 0.527 102 F N -0.331 119.761 119.950 0.237 0.000 2.173 102 F HA 0.735 5.264 4.527 0.004 0.000 0.219 102 F C 1.099 177.207 175.800 0.513 0.000 0.794 102 F CA -0.438 57.602 58.000 0.068 0.000 1.131 102 F CB 0.341 39.377 39.000 0.059 0.000 2.087 102 F HN 0.346 nan 8.300 nan 0.000 0.628 103 M N 2.524 122.622 119.600 0.830 0.000 2.084 103 M HA 0.375 4.858 4.480 0.004 0.000 0.351 103 M C -2.574 174.012 176.300 0.476 0.000 1.240 103 M CA -2.634 53.071 55.300 0.674 0.000 1.083 103 M CB 0.476 33.396 32.600 0.533 0.000 1.593 103 M HN -0.039 nan 8.290 nan 0.000 0.463 104 P HA 0.011 nan 4.420 nan 0.000 0.265 104 P C -0.016 177.451 177.300 0.278 0.000 1.193 104 P CA 0.168 63.475 63.100 0.345 0.000 0.765 104 P CB 0.473 32.373 31.700 0.334 0.000 0.823 105 K N 3.271 123.820 120.400 0.250 0.000 2.063 105 K HA -0.198 4.125 4.320 0.004 0.000 0.208 105 K C 1.707 178.411 176.600 0.175 0.000 1.048 105 K CA 1.826 58.224 56.287 0.185 0.000 0.928 105 K CB -0.514 32.077 32.500 0.152 0.000 0.713 105 K HN 0.490 nan 8.250 nan 0.000 0.442 106 A N 0.279 123.238 122.820 0.231 0.000 2.209 106 A HA -0.007 4.315 4.320 0.004 0.000 0.212 106 A C 1.646 179.385 177.584 0.258 0.000 1.158 106 A CA 0.801 52.985 52.037 0.246 0.000 0.742 106 A CB -0.144 19.029 19.000 0.288 0.000 0.790 106 A HN 0.330 nan 8.150 nan 0.000 0.472 107 L N -1.418 119.916 121.223 0.185 0.000 2.731 107 L HA 0.276 4.619 4.340 0.004 0.000 0.240 107 L C 1.177 178.077 176.870 0.051 0.000 1.120 107 L CA -0.095 54.787 54.840 0.069 0.000 0.913 107 L CB 0.134 42.160 42.059 -0.056 0.000 1.213 107 L HN 0.370 nan 8.230 nan 0.000 0.515 108 A N -0.009 122.858 122.820 0.079 0.000 2.407 108 A HA 0.250 4.573 4.320 0.004 0.000 0.248 108 A C 1.310 178.895 177.584 0.001 0.000 1.082 108 A CA 0.375 52.439 52.037 0.046 0.000 0.785 108 A CB 0.558 19.605 19.000 0.078 0.000 1.020 108 A HN 0.331 nan 8.150 nan 0.000 0.489 109 S N 1.421 117.095 115.700 -0.043 0.000 2.478 109 S HA 0.398 4.870 4.470 0.004 0.000 0.222 109 S C 0.898 175.470 174.600 -0.048 0.000 1.008 109 S CA 0.561 58.728 58.200 -0.056 0.000 0.928 109 S CB -0.162 62.981 63.200 -0.095 0.000 0.781 109 S HN 1.591 nan 8.310 nan 0.000 0.518 110 G N -0.003 108.770 108.800 -0.046 0.000 2.782 110 G HA2 0.501 4.464 3.960 0.004 0.000 0.304 110 G HA3 0.501 4.464 3.960 0.004 0.000 0.304 110 G C -1.234 173.649 174.900 -0.029 0.000 1.315 110 G CA -0.327 44.746 45.100 -0.045 0.000 0.791 110 G HN 0.024 nan 8.290 nan 0.000 0.519 111 D N -0.528 119.850 120.400 -0.038 0.000 2.366 111 D HA 0.095 4.738 4.640 0.004 0.000 0.205 111 D C 1.093 177.365 176.300 -0.047 0.000 1.022 111 D CA 0.172 54.154 54.000 -0.031 0.000 0.868 111 D CB 0.373 41.154 40.800 -0.032 0.000 0.953 111 D HN 0.366 nan 8.370 nan 0.000 0.514 112 Q N 1.406 121.166 119.800 -0.068 0.000 2.263 112 Q HA 0.110 4.452 4.340 0.004 0.000 0.289 112 Q C -0.132 175.805 176.000 -0.105 0.000 1.061 112 Q CA 0.489 56.235 55.803 -0.096 0.000 0.927 112 Q CB 0.429 29.098 28.738 -0.115 0.000 1.154 112 Q HN 0.178 nan 8.270 nan 0.000 0.378 113 T N -0.221 114.243 114.554 -0.150 0.000 2.888 113 T HA 0.719 5.071 4.350 0.004 0.000 0.288 113 T C -0.818 173.666 174.700 -0.360 0.000 1.063 113 T CA -0.872 61.099 62.100 -0.214 0.000 1.010 113 T CB 1.785 70.560 68.868 -0.154 0.000 1.214 113 T HN 0.411 nan 8.240 nan 0.000 0.533 114 V N 1.248 120.833 119.914 -0.549 0.000 2.962 114 V HA 0.814 4.936 4.120 0.004 0.000 0.313 114 V C -1.327 174.296 176.094 -0.786 0.000 1.099 114 V CA -0.956 60.844 62.300 -0.833 0.000 0.971 114 V CB 0.654 31.679 31.823 -1.331 0.000 1.028 114 V HN 1.099 nan 8.190 nan 0.000 0.430 115 F N 2.983 122.666 119.950 -0.445 0.000 2.183 115 F HA -0.256 4.273 4.527 0.004 0.000 0.318 115 F C 0.529 176.191 175.800 -0.229 0.000 1.222 115 F CA 0.838 58.600 58.000 -0.398 0.000 0.912 115 F CB -0.935 37.524 39.000 -0.901 0.000 4.135 115 F HN 0.820 nan 8.300 nan 0.000 0.137 116 Y N 2.034 122.376 120.300 0.070 0.000 2.333 116 Y HA -0.144 4.408 4.550 0.004 0.000 0.290 116 Y C 1.749 177.750 175.900 0.168 0.000 1.144 116 Y CA 1.855 60.019 58.100 0.106 0.000 1.228 116 Y CB -0.188 38.362 38.460 0.150 0.000 0.985 116 Y HN 0.460 nan 8.280 nan 0.000 0.542 117 W N 0.689 122.014 121.300 0.042 0.000 3.316 117 W HA 0.319 4.982 4.660 0.005 0.000 0.327 117 W C -0.231 176.311 176.519 0.038 0.000 1.232 117 W CA -0.001 57.307 57.345 -0.063 0.000 1.805 117 W CB -0.711 28.789 29.460 0.067 0.000 1.090 117 W HN -0.012 nan 8.180 nan 0.000 0.654 118 K N 1.129 121.478 120.400 -0.085 0.000 3.393 118 K HA -0.143 4.180 4.320 0.004 0.000 0.272 118 K C 0.630 177.221 176.600 -0.015 0.000 1.004 118 K CA 0.744 56.976 56.287 -0.092 0.000 0.764 118 K CB -1.702 30.784 32.500 -0.025 0.000 1.373 118 K HN 0.355 nan 8.250 nan 0.000 0.458 119 G N 1.584 110.264 108.800 -0.200 0.000 2.343 119 G HA2 0.003 3.966 3.960 0.004 0.000 0.254 119 G HA3 0.003 3.966 3.960 0.004 0.000 0.254 119 G C 0.068 174.895 174.900 -0.122 0.000 1.277 119 G CA -0.426 44.667 45.100 -0.011 0.000 0.909 119 G HN 0.389 nan 8.290 nan 0.000 0.502 120 N N 1.249 120.019 118.700 0.117 0.000 2.497 120 N HA 0.102 4.845 4.740 0.004 0.000 0.271 120 N C 0.763 176.405 175.510 0.220 0.000 1.142 120 N CA -0.280 52.836 53.050 0.109 0.000 0.965 120 N CB 1.653 40.242 38.487 0.169 0.000 1.077 120 N HN 0.342 nan 8.380 nan 0.000 0.462 121 V N 0.283 120.283 119.914 0.143 0.000 3.006 121 V HA 0.246 4.368 4.120 0.004 0.000 0.357 121 V C 0.628 176.872 176.094 0.250 0.000 1.377 121 V CA -0.491 62.030 62.300 0.367 0.000 1.198 121 V CB -0.552 31.343 31.823 0.121 0.000 1.216 121 V HN 0.652 nan 8.190 nan 0.000 0.520 122 T N -1.049 113.569 114.554 0.107 0.000 2.934 122 T HA 0.709 5.061 4.350 0.004 0.000 0.283 122 T C -2.780 171.823 174.700 -0.161 0.000 1.005 122 T CA -2.138 59.884 62.100 -0.130 0.000 1.041 122 T CB 1.665 70.464 68.868 -0.114 0.000 1.042 122 T HN 0.243 nan 8.240 nan 0.000 0.505 123 P HA 0.263 nan 4.420 nan 0.000 0.272 123 P C -2.486 174.624 177.300 -0.318 0.000 1.223 123 P CA -1.449 61.465 63.100 -0.310 0.000 0.784 123 P CB -0.535 31.000 31.700 -0.276 0.000 0.923 124 P HA -0.021 nan 4.420 nan 0.000 0.268 124 P C 0.694 177.798 177.300 -0.327 0.000 1.204 124 P CA 0.039 62.892 63.100 -0.411 0.000 0.768 124 P CB 0.621 31.975 31.700 -0.577 0.000 0.842 125 K N 1.406 121.717 120.400 -0.148 0.000 2.160 125 K HA -0.160 4.163 4.320 0.004 0.000 0.206 125 K C 0.298 176.867 176.600 -0.051 0.000 1.047 125 K CA 1.364 57.608 56.287 -0.073 0.000 0.930 125 K CB -0.148 32.341 32.500 -0.018 0.000 0.720 125 K HN 0.320 nan 8.250 nan 0.000 0.450 126 D N -1.157 119.196 120.400 -0.078 0.000 2.763 126 D HA 0.128 4.770 4.640 0.004 0.000 0.235 126 D C -0.513 175.784 176.300 -0.004 0.000 1.334 126 D CA -0.707 53.299 54.000 0.011 0.000 0.950 126 D CB 0.786 41.617 40.800 0.053 0.000 1.433 126 D HN 0.004 nan 8.370 nan 0.000 0.580 127 Y N 1.997 122.342 120.300 0.074 0.000 2.439 127 Y HA -0.059 4.493 4.550 0.004 0.000 0.292 127 Y C 1.992 177.985 175.900 0.155 0.000 1.130 127 Y CA 0.675 58.843 58.100 0.113 0.000 1.254 127 Y CB 0.161 38.660 38.460 0.065 0.000 1.000 127 Y HN 0.384 nan 8.280 nan 0.000 0.554 128 N N 0.096 118.936 118.700 0.234 0.000 2.270 128 N HA -0.116 4.626 4.740 0.004 0.000 0.181 128 N C 1.503 177.097 175.510 0.141 0.000 1.016 128 N CA 1.101 54.249 53.050 0.164 0.000 0.870 128 N CB -0.158 38.401 38.487 0.120 0.000 0.979 128 N HN 0.380 nan 8.380 nan 0.000 0.431 129 K N -0.097 120.386 120.400 0.139 0.000 2.103 129 K HA -0.091 4.232 4.320 0.004 0.000 0.204 129 K C 1.883 178.546 176.600 0.105 0.000 1.052 129 K CA 0.496 56.857 56.287 0.123 0.000 0.945 129 K CB -0.095 32.465 32.500 0.099 0.000 0.722 129 K HN 0.316 nan 8.250 nan 0.000 0.443 130 W N 2.968 124.222 121.300 -0.077 0.000 2.355 130 W HA -0.221 4.442 4.660 0.004 0.000 0.309 130 W C 1.958 178.443 176.519 -0.057 0.000 1.206 130 W CA 1.420 58.711 57.345 -0.091 0.000 1.284 130 W CB -0.170 29.226 29.460 -0.107 0.000 1.145 130 W HN 0.042 nan 8.180 nan 0.000 0.502 131 R N 0.710 121.271 120.500 0.101 0.000 2.083 131 R HA -0.208 4.134 4.340 0.004 0.000 0.237 131 R C 1.682 177.906 176.300 -0.126 0.000 1.137 131 R CA 2.414 58.493 56.100 -0.034 0.000 0.951 131 R CB -0.791 29.551 30.300 0.069 0.000 0.851 131 R HN 0.005 nan 8.270 nan 0.000 0.434 132 D N 0.872 121.249 120.400 -0.038 0.000 2.178 132 D HA -0.174 4.469 4.640 0.004 0.000 0.201 132 D C 1.856 178.078 176.300 -0.131 0.000 0.980 132 D CA 0.710 54.693 54.000 -0.028 0.000 0.842 132 D CB -0.198 40.670 40.800 0.113 0.000 0.948 132 D HN 0.256 nan 8.370 nan 0.000 0.472 133 L N 0.411 121.551 121.223 -0.138 0.000 1.994 133 L HA -0.165 4.177 4.340 0.004 0.000 0.208 133 L C 2.057 178.678 176.870 -0.414 0.000 1.071 133 L CA 1.054 55.762 54.840 -0.221 0.000 0.745 133 L CB -0.154 41.751 42.059 -0.256 0.000 0.892 133 L HN -0.019 nan 8.230 nan 0.000 0.431 134 I N -0.364 119.863 120.570 -0.572 0.000 2.163 134 I HA -0.276 3.897 4.170 0.004 0.000 0.243 134 I C 2.711 178.590 176.117 -0.395 0.000 1.085 134 I CA 1.215 62.132 61.300 -0.638 0.000 1.347 134 I CB -1.352 36.164 38.000 -0.805 0.000 1.044 134 I HN 0.134 nan 8.210 nan 0.000 0.408 135 V N 1.437 121.162 119.914 -0.315 0.000 2.252 135 V HA -0.310 3.813 4.120 0.004 0.000 0.249 135 V C 2.824 178.771 176.094 -0.244 0.000 1.056 135 V CA 2.144 64.305 62.300 -0.231 0.000 1.022 135 V CB -1.161 30.561 31.823 -0.170 0.000 0.641 135 V HN 0.500 nan 8.190 nan 0.000 0.445 136 A N -0.783 121.833 122.820 -0.340 0.000 1.972 136 A HA -0.134 4.189 4.320 0.004 0.000 0.219 136 A C 2.342 179.792 177.584 -0.224 0.000 1.169 136 A CA 1.994 53.800 52.037 -0.385 0.000 0.635 136 A CB -0.514 17.907 19.000 -0.964 0.000 0.810 136 A HN 0.360 nan 8.150 nan 0.000 0.446 137 V N -0.640 119.145 119.914 -0.215 0.000 2.346 137 V HA -0.170 3.953 4.120 0.004 0.000 0.244 137 V C 2.563 178.397 176.094 -0.433 0.000 1.037 137 V CA 1.802 63.982 62.300 -0.201 0.000 1.029 137 V CB -0.608 31.175 31.823 -0.066 0.000 0.663 137 V HN 0.359 nan 8.190 nan 0.000 0.454 138 V N -0.284 119.525 119.914 -0.175 0.000 2.343 138 V HA -0.236 3.886 4.120 0.004 0.000 0.247 138 V C 2.585 178.637 176.094 -0.071 0.000 1.051 138 V CA 2.269 64.562 62.300 -0.011 0.000 1.036 138 V CB -0.773 31.020 31.823 -0.049 0.000 0.654 138 V HN 0.517 nan 8.190 nan 0.000 0.451 139 S N -0.867 114.749 115.700 -0.140 0.000 2.370 139 S HA -0.282 4.190 4.470 0.004 0.000 0.226 139 S C 2.019 176.520 174.600 -0.164 0.000 1.033 139 S CA 2.057 60.178 58.200 -0.131 0.000 1.011 139 S CB -0.459 62.663 63.200 -0.130 0.000 0.852 139 S HN 0.824 nan 8.310 nan 0.000 0.457 140 H N 0.816 119.646 119.070 -0.400 0.000 2.353 140 H HA 0.003 4.561 4.556 0.003 0.000 0.300 140 H C 1.709 176.856 175.328 -0.301 0.000 1.090 140 H CA 1.695 57.384 56.048 -0.599 0.000 1.327 140 H CB -0.671 28.203 29.762 -1.480 0.000 1.383 140 H HN 0.501 nan 8.280 nan 0.000 0.508 141 F N -0.240 119.509 119.950 -0.335 0.000 2.126 141 F HA -0.174 4.355 4.527 0.003 0.000 0.299 141 F C 2.526 178.221 175.800 -0.176 0.000 1.096 141 F CA 0.805 58.735 58.000 -0.117 0.000 1.255 141 F CB -0.168 38.944 39.000 0.186 0.000 0.997 141 F HN 0.168 nan 8.300 nan 0.000 0.479 142 I N -0.001 120.570 120.570 0.002 0.000 2.315 142 I HA -0.238 3.935 4.170 0.004 0.000 0.248 142 I C 2.143 178.187 176.117 -0.122 0.000 1.117 142 I CA 1.284 62.538 61.300 -0.077 0.000 1.404 142 I CB -0.394 37.563 38.000 -0.073 0.000 1.071 142 I HN 0.141 nan 8.210 nan 0.000 0.419 143 E N 0.440 120.541 120.200 -0.164 0.000 2.058 143 E HA -0.276 4.077 4.350 0.004 0.000 0.194 143 E C 2.307 178.767 176.600 -0.233 0.000 0.997 143 E CA 1.273 57.573 56.400 -0.167 0.000 0.801 143 E CB -0.104 29.515 29.700 -0.135 0.000 0.746 143 E HN 0.324 nan 8.360 nan 0.000 0.450 144 R N -0.460 119.786 120.500 -0.423 0.000 2.075 144 R HA -0.087 4.256 4.340 0.004 0.000 0.226 144 R C 1.476 177.429 176.300 -0.579 0.000 1.114 144 R CA 1.272 57.014 56.100 -0.596 0.000 0.972 144 R CB 0.074 29.767 30.300 -1.012 0.000 0.869 144 R HN 0.248 nan 8.270 nan 0.000 0.437 145 Y N -0.856 119.384 120.300 -0.100 0.000 2.458 145 Y HA 0.341 4.893 4.550 0.004 0.000 0.254 145 Y C 0.788 176.620 175.900 -0.115 0.000 1.120 145 Y CA 0.069 58.118 58.100 -0.084 0.000 1.282 145 Y CB 1.142 39.552 38.460 -0.083 0.000 1.109 145 Y HN 0.309 nan 8.280 nan 0.000 0.526 146 G N 0.892 109.673 108.800 -0.031 0.000 2.705 146 G HA2 -0.256 3.707 3.960 0.004 0.000 0.686 146 G HA3 -0.256 3.707 3.960 0.004 0.000 0.686 146 G C 0.064 174.912 174.900 -0.087 0.000 1.285 146 G CA -0.232 44.837 45.100 -0.051 0.000 0.800 146 G HN 0.165 nan 8.290 nan 0.000 0.611 147 I N 0.711 121.235 120.570 -0.076 0.000 2.315 147 I HA -0.005 4.168 4.170 0.004 0.000 0.248 147 I C 2.403 178.468 176.117 -0.087 0.000 1.117 147 I CA 2.331 63.581 61.300 -0.083 0.000 1.404 147 I CB -0.296 37.675 38.000 -0.049 0.000 1.071 147 I HN 0.695 nan 8.210 nan 0.000 0.419 148 E N 0.002 120.165 120.200 -0.062 0.000 2.077 148 E HA -0.284 4.068 4.350 0.004 0.000 0.193 148 E C 1.992 178.539 176.600 -0.089 0.000 0.989 148 E CA 1.391 57.762 56.400 -0.047 0.000 0.800 148 E CB -0.201 29.485 29.700 -0.024 0.000 0.746 148 E HN 0.505 nan 8.360 nan 0.000 0.452 149 E N 1.209 121.333 120.200 -0.127 0.000 2.031 149 E HA -0.147 4.206 4.350 0.004 0.000 0.193 149 E C 2.102 178.387 176.600 -0.524 0.000 0.994 149 E CA 1.151 57.433 56.400 -0.196 0.000 0.800 149 E CB -0.265 29.358 29.700 -0.128 0.000 0.752 149 E HN 0.014 nan 8.360 nan 0.000 0.447 150 V N 0.797 120.283 119.914 -0.713 0.000 2.594 150 V HA -0.181 3.941 4.120 0.004 0.000 0.253 150 V C 2.296 178.125 176.094 -0.441 0.000 1.069 150 V CA 1.974 63.601 62.300 -1.122 0.000 1.082 150 V CB -0.540 30.883 31.823 -0.666 0.000 0.680 150 V HN 0.214 nan 8.190 nan 0.000 0.469 151 R N 0.421 120.814 120.500 -0.178 0.000 2.235 151 R HA -0.085 4.257 4.340 0.004 0.000 0.213 151 R C 2.278 178.620 176.300 0.071 0.000 1.059 151 R CA 1.487 57.602 56.100 0.024 0.000 0.997 151 R CB -0.366 29.963 30.300 0.050 0.000 0.884 151 R HN 0.738 nan 8.270 nan 0.000 0.462 152 T N -2.741 111.837 114.554 0.039 0.000 3.113 152 T HA -0.003 4.349 4.350 0.004 0.000 0.256 152 T C 0.442 175.338 174.700 0.327 0.000 1.131 152 T CA -0.248 61.954 62.100 0.170 0.000 1.074 152 T CB 0.027 68.995 68.868 0.166 0.000 0.944 152 T HN 0.033 nan 8.240 nan 0.000 0.516 153 W N 1.025 122.306 121.300 -0.031 0.000 1.966 153 W HA 0.688 5.350 4.660 0.003 0.000 0.367 153 W C 0.010 176.244 176.519 -0.476 0.000 1.451 153 W CA -1.843 55.357 57.345 -0.242 0.000 1.538 153 W CB -0.228 28.976 29.460 -0.427 0.000 1.251 153 W HN 0.064 nan 8.180 nan 0.000 0.671 154 L N 0.082 120.894 121.223 -0.686 0.000 2.333 154 L HA 0.527 4.869 4.340 0.004 0.000 0.263 154 L C -1.110 175.228 176.870 -0.887 0.000 1.014 154 L CA -0.575 53.760 54.840 -0.842 0.000 0.820 154 L CB 1.613 42.640 42.059 -1.720 0.000 1.352 154 L HN 0.062 nan 8.230 nan 0.000 0.421 155 F N 0.435 120.461 119.950 0.127 0.000 2.716 155 F HA 0.382 4.911 4.527 0.004 0.000 0.354 155 F C 0.009 176.111 175.800 0.504 0.000 1.168 155 F CA -0.486 57.657 58.000 0.238 0.000 1.045 155 F CB 1.525 40.696 39.000 0.286 0.000 1.311 155 F HN 0.365 nan 8.300 nan 0.000 0.477 156 E N 2.520 123.098 120.200 0.629 0.000 2.216 156 E HA 0.561 4.914 4.350 0.004 0.000 0.279 156 E C -1.189 175.758 176.600 0.578 0.000 0.997 156 E CA -0.637 56.174 56.400 0.686 0.000 0.817 156 E CB 1.737 31.821 29.700 0.640 0.000 1.096 156 E HN 0.350 nan 8.360 nan 0.000 0.393 157 V N 6.692 126.984 119.914 0.629 0.000 2.333 157 V HA 0.204 4.326 4.120 0.004 0.000 0.274 157 V C 0.092 176.629 176.094 0.738 0.000 1.028 157 V CA -0.401 62.332 62.300 0.721 0.000 0.851 157 V CB -0.172 32.063 31.823 0.687 0.000 1.000 157 V HN 0.814 nan 8.190 nan 0.000 0.456 158 W N 3.637 125.181 121.300 0.406 0.000 3.078 158 W HA -0.251 4.412 4.660 0.004 0.000 0.309 158 W C -0.366 176.207 176.519 0.089 0.000 0.391 158 W CA 0.755 58.246 57.345 0.243 0.000 0.459 158 W CB -0.139 29.433 29.460 0.187 0.000 2.855 158 W HN 0.764 nan 8.180 nan 0.000 0.416 159 N N 0.811 119.354 118.700 -0.263 0.000 2.369 159 N HA 0.229 4.972 4.740 0.004 0.000 0.287 159 N C -1.063 174.223 175.510 -0.373 0.000 1.067 159 N CA 0.291 53.133 53.050 -0.348 0.000 0.888 159 N CB 1.056 39.230 38.487 -0.521 0.000 1.616 159 N HN 0.335 nan 8.380 nan 0.000 0.482 160 E N 1.559 121.466 120.200 -0.489 0.000 2.149 160 E HA -0.177 4.175 4.350 0.004 0.000 0.191 160 E C -1.680 174.785 176.600 -0.224 0.000 1.384 160 E CA 0.220 56.354 56.400 -0.445 0.000 0.698 160 E CB -0.503 28.919 29.700 -0.462 0.000 1.086 160 E HN 0.593 nan 8.360 nan 0.000 0.338 161 P HA -0.174 nan 4.420 nan 0.000 0.226 161 P C 0.836 177.907 177.300 -0.382 0.000 1.153 161 P CA 1.144 64.070 63.100 -0.291 0.000 0.777 161 P CB 0.040 31.228 31.700 -0.853 0.000 0.794 162 N N -0.344 117.772 118.700 -0.973 0.000 2.521 162 N HA -0.033 4.709 4.740 0.004 0.000 0.188 162 N C 0.310 175.577 175.510 -0.405 0.000 1.146 162 N CA 0.191 52.540 53.050 -1.168 0.000 0.893 162 N CB -0.481 36.954 38.487 -1.753 0.000 0.975 162 N HN 0.237 nan 8.380 nan 0.000 0.451 163 L N 0.494 121.610 121.223 -0.178 0.000 2.341 163 L HA 0.260 4.603 4.340 0.004 0.000 0.278 163 L C 1.089 177.989 176.870 0.051 0.000 1.005 163 L CA -0.539 54.282 54.840 -0.031 0.000 0.818 163 L CB 2.435 44.535 42.059 0.067 0.000 1.259 163 L HN -0.241 nan 8.230 nan 0.000 0.418 164 V N 3.854 123.763 119.914 -0.009 0.000 2.515 164 V HA -0.208 3.914 4.120 0.004 0.000 0.250 164 V C 1.844 177.881 176.094 -0.095 0.000 1.058 164 V CA 1.643 63.929 62.300 -0.024 0.000 1.064 164 V CB -0.334 31.461 31.823 -0.047 0.000 0.675 164 V HN 0.818 nan 8.190 nan 0.000 0.461 165 N N -0.209 118.368 118.700 -0.206 0.000 2.272 165 N HA -0.129 4.613 4.740 0.004 0.000 0.185 165 N C 1.331 176.488 175.510 -0.587 0.000 1.014 165 N CA 1.673 54.446 53.050 -0.462 0.000 0.870 165 N CB -0.307 37.757 38.487 -0.705 0.000 0.975 165 N HN 0.592 nan 8.380 nan 0.000 0.433 166 F N -2.476 117.409 119.950 -0.108 0.000 2.704 166 F HA 0.265 4.794 4.527 0.004 0.000 0.304 166 F C 0.500 176.556 175.800 0.427 0.000 1.094 166 F CA -0.335 57.639 58.000 -0.043 0.000 1.275 166 F CB 0.850 39.833 39.000 -0.029 0.000 1.073 166 F HN -0.032 nan 8.300 nan 0.000 0.586 167 W N 1.867 123.302 121.300 0.225 0.000 3.827 167 W HA 0.206 4.868 4.660 0.004 0.000 0.307 167 W C -1.234 175.315 176.519 0.050 0.000 1.204 167 W CA -1.284 56.191 57.345 0.216 0.000 1.250 167 W CB 0.919 30.515 29.460 0.226 0.000 1.281 167 W HN -0.400 nan 8.180 nan 0.000 0.494 168 K N 5.710 125.822 120.400 -0.479 0.000 2.440 168 K HA -0.113 4.209 4.320 0.004 0.000 0.275 168 K C 0.471 176.826 176.600 -0.408 0.000 1.082 168 K CA 1.690 57.711 56.287 -0.443 0.000 1.135 168 K CB 0.310 32.501 32.500 -0.515 0.000 0.864 168 K HN 0.550 nan 8.250 nan 0.000 0.479 169 D N 2.536 122.819 120.400 -0.195 0.000 3.059 169 D HA -0.268 4.374 4.640 0.004 0.000 0.213 169 D C 0.087 176.380 176.300 -0.012 0.000 1.144 169 D CA 1.265 55.200 54.000 -0.109 0.000 0.975 169 D CB -1.424 39.299 40.800 -0.128 0.000 1.125 169 D HN 0.908 nan 8.370 nan 0.000 0.412 170 A N -0.231 122.621 122.820 0.052 0.000 2.687 170 A HA -0.306 4.017 4.320 0.004 0.000 0.299 170 A C 0.359 178.181 177.584 0.397 0.000 1.497 170 A CA 1.100 53.310 52.037 0.288 0.000 0.751 170 A CB -1.649 17.464 19.000 0.188 0.000 1.048 170 A HN 0.432 nan 8.150 nan 0.000 0.464 171 N N 0.063 118.912 118.700 0.249 0.000 2.399 171 N HA 0.159 4.902 4.740 0.004 0.000 0.259 171 N C 0.983 176.649 175.510 0.259 0.000 1.160 171 N CA 0.580 53.722 53.050 0.154 0.000 0.946 171 N CB 0.873 39.333 38.487 -0.045 0.000 1.156 171 N HN 0.646 nan 8.380 nan 0.000 0.489 172 K N 2.932 123.267 120.400 -0.109 0.000 1.991 172 K HA -0.149 4.173 4.320 0.004 0.000 0.212 172 K C 1.383 177.462 176.600 -0.869 0.000 1.049 172 K CA 1.478 57.270 56.287 -0.825 0.000 0.932 172 K CB 0.165 31.976 32.500 -1.148 0.000 0.717 172 K HN 0.474 nan 8.250 nan 0.000 0.441 173 Q N 0.335 119.825 119.800 -0.518 0.000 2.167 173 Q HA -0.167 4.175 4.340 0.004 0.000 0.202 173 Q C 1.979 177.887 176.000 -0.154 0.000 0.970 173 Q CA 1.385 56.985 55.803 -0.339 0.000 0.855 173 Q CB -0.119 28.543 28.738 -0.127 0.000 0.911 173 Q HN 0.398 nan 8.270 nan 0.000 0.438 174 E N -0.070 120.123 120.200 -0.011 0.000 2.106 174 E HA -0.173 4.179 4.350 0.004 0.000 0.192 174 E C 1.739 178.506 176.600 0.278 0.000 0.984 174 E CA 0.778 57.276 56.400 0.162 0.000 0.806 174 E CB -0.276 29.541 29.700 0.196 0.000 0.750 174 E HN 0.388 nan 8.360 nan 0.000 0.458 175 Y N -0.039 120.352 120.300 0.152 0.000 2.145 175 Y HA -0.168 4.384 4.550 0.004 0.000 0.286 175 Y C 1.720 177.623 175.900 0.005 0.000 1.145 175 Y CA 1.820 59.833 58.100 -0.144 0.000 1.148 175 Y CB -0.528 37.786 38.460 -0.242 0.000 0.981 175 Y HN 0.099 nan 8.280 nan 0.000 0.507 176 F N 0.586 120.322 119.950 -0.355 0.000 2.161 176 F HA -0.261 4.269 4.527 0.004 0.000 0.300 176 F C 2.548 178.038 175.800 -0.517 0.000 1.089 176 F CA 1.291 58.848 58.000 -0.737 0.000 1.282 176 F CB -0.297 37.821 39.000 -1.470 0.000 1.010 176 F HN 0.050 nan 8.300 nan 0.000 0.485 177 K N 1.041 121.372 120.400 -0.115 0.000 2.097 177 K HA -0.201 4.121 4.320 0.004 0.000 0.205 177 K C 2.002 178.527 176.600 -0.125 0.000 1.050 177 K CA 1.064 57.302 56.287 -0.083 0.000 0.938 177 K CB -0.202 32.174 32.500 -0.207 0.000 0.718 177 K HN 0.252 nan 8.250 nan 0.000 0.442 178 L N 0.292 121.455 121.223 -0.100 0.000 2.179 178 L HA -0.066 4.277 4.340 0.004 0.000 0.208 178 L C 2.108 178.946 176.870 -0.054 0.000 1.096 178 L CA 1.230 56.053 54.840 -0.029 0.000 0.779 178 L CB -0.490 41.447 42.059 -0.204 0.000 0.922 178 L HN 0.243 nan 8.230 nan 0.000 0.443 179 Y N 0.618 120.730 120.300 -0.313 0.000 2.145 179 Y HA -0.275 4.278 4.550 0.004 0.000 0.286 179 Y C 2.584 178.524 175.900 0.067 0.000 1.145 179 Y CA 2.222 60.232 58.100 -0.149 0.000 1.148 179 Y CB -0.143 38.193 38.460 -0.207 0.000 0.981 179 Y HN 0.476 nan 8.280 nan 0.000 0.507 180 E N -0.593 119.683 120.200 0.128 0.000 2.051 180 E HA -0.176 4.176 4.350 0.004 0.000 0.192 180 E C 2.067 178.670 176.600 0.005 0.000 0.991 180 E CA 1.807 58.284 56.400 0.127 0.000 0.799 180 E CB -0.275 29.604 29.700 0.299 0.000 0.748 180 E HN 0.341 nan 8.360 nan 0.000 0.449 181 V N 0.882 120.826 119.914 0.050 0.000 2.343 181 V HA -0.239 3.883 4.120 0.004 0.000 0.247 181 V C 2.371 178.516 176.094 0.084 0.000 1.051 181 V CA 2.139 64.501 62.300 0.104 0.000 1.036 181 V CB -0.710 31.257 31.823 0.240 0.000 0.654 181 V HN 0.407 nan 8.190 nan 0.000 0.451 182 T N 0.457 115.070 114.554 0.098 0.000 2.674 182 T HA -0.143 4.209 4.350 0.004 0.000 0.265 182 T C 2.098 176.710 174.700 -0.146 0.000 1.039 182 T CA 1.658 63.765 62.100 0.011 0.000 1.150 182 T CB -0.462 68.502 68.868 0.160 0.000 0.864 182 T HN 0.560 nan 8.240 nan 0.000 0.427 183 A N 1.930 124.575 122.820 -0.291 0.000 1.877 183 A HA -0.132 4.190 4.320 0.004 0.000 0.216 183 A C 2.390 179.894 177.584 -0.134 0.000 1.186 183 A CA 1.453 53.319 52.037 -0.285 0.000 0.620 183 A CB -0.530 18.157 19.000 -0.521 0.000 0.822 183 A HN 0.403 nan 8.150 nan 0.000 0.443 184 R N -0.573 119.866 120.500 -0.101 0.000 2.096 184 R HA -0.079 4.264 4.340 0.004 0.000 0.235 184 R C 2.463 178.720 176.300 -0.071 0.000 1.127 184 R CA 1.112 57.176 56.100 -0.060 0.000 0.968 184 R CB -0.484 29.796 30.300 -0.033 0.000 0.861 184 R HN 0.529 nan 8.270 nan 0.000 0.440 185 A N 0.832 123.599 122.820 -0.088 0.000 1.877 185 A HA -0.126 4.197 4.320 0.004 0.000 0.216 185 A C 2.381 179.878 177.584 -0.146 0.000 1.186 185 A CA 1.441 53.407 52.037 -0.120 0.000 0.620 185 A CB -0.584 18.317 19.000 -0.165 0.000 0.822 185 A HN 0.105 nan 8.150 nan 0.000 0.443 186 V N 0.568 120.387 119.914 -0.159 0.000 2.255 186 V HA -0.269 3.853 4.120 0.004 0.000 0.247 186 V C 2.572 178.593 176.094 -0.122 0.000 1.051 186 V CA 2.255 64.457 62.300 -0.164 0.000 1.018 186 V CB -0.625 31.114 31.823 -0.141 0.000 0.641 186 V HN 0.447 nan 8.190 nan 0.000 0.445 187 K N 0.826 121.176 120.400 -0.084 0.000 2.057 187 K HA -0.148 4.175 4.320 0.004 0.000 0.207 187 K C 2.482 179.038 176.600 -0.074 0.000 1.049 187 K CA 1.770 58.021 56.287 -0.061 0.000 0.931 187 K CB -0.882 31.597 32.500 -0.035 0.000 0.714 187 K HN 0.678 nan 8.250 nan 0.000 0.440 188 S N 0.715 116.370 115.700 -0.074 0.000 2.420 188 S HA -0.118 4.354 4.470 0.004 0.000 0.237 188 S C 2.176 176.728 174.600 -0.080 0.000 1.023 188 S CA 1.468 59.626 58.200 -0.070 0.000 0.991 188 S CB -0.577 62.584 63.200 -0.065 0.000 0.792 188 S HN 0.020 nan 8.310 nan 0.000 0.488 189 V N 1.204 121.061 119.914 -0.095 0.000 2.346 189 V HA 0.170 4.292 4.120 0.004 0.000 0.244 189 V C 0.751 176.787 176.094 -0.096 0.000 1.037 189 V CA 1.529 63.771 62.300 -0.096 0.000 1.029 189 V CB -0.743 31.014 31.823 -0.110 0.000 0.663 189 V HN 0.645 nan 8.190 nan 0.000 0.454 190 D N -1.591 118.747 120.400 -0.102 0.000 2.966 190 D HA 0.303 4.945 4.640 0.004 0.000 0.222 190 D C -2.306 173.918 176.300 -0.125 0.000 1.292 190 D CA -1.262 52.666 54.000 -0.121 0.000 0.907 190 D CB 2.336 43.079 40.800 -0.095 0.000 1.621 190 D HN -0.087 nan 8.370 nan 0.000 0.557 191 P HA -0.100 nan 4.420 nan 0.000 0.226 191 P C 0.451 177.739 177.300 -0.021 0.000 1.153 191 P CA 0.874 63.885 63.100 -0.149 0.000 0.777 191 P CB 0.182 31.758 31.700 -0.207 0.000 0.794 192 H N -1.031 118.060 119.070 0.035 0.000 2.539 192 H HA 0.251 4.809 4.556 0.004 0.000 0.269 192 H C 0.864 176.248 175.328 0.093 0.000 0.980 192 H CA -0.446 55.638 56.048 0.059 0.000 1.152 192 H CB -0.572 29.218 29.762 0.045 0.000 1.407 192 H HN 0.172 nan 8.280 nan 0.000 0.564 193 L N 2.126 123.457 121.223 0.180 0.000 2.410 193 L HA 0.063 4.406 4.340 0.004 0.000 0.273 193 L C 0.384 177.424 176.870 0.284 0.000 1.144 193 L CA -0.230 54.746 54.840 0.226 0.000 0.863 193 L CB 0.633 42.736 42.059 0.073 0.000 1.140 193 L HN -0.072 nan 8.230 nan 0.000 0.463 194 Q N 3.618 123.656 119.800 0.396 0.000 2.337 194 Q HA 0.298 4.641 4.340 0.004 0.000 0.255 194 Q C -0.474 175.869 176.000 0.573 0.000 0.997 194 Q CA -0.030 56.019 55.803 0.410 0.000 0.925 194 Q CB 1.852 30.797 28.738 0.345 0.000 1.212 194 Q HN 0.402 nan 8.270 nan 0.000 0.436 195 V N 1.716 121.864 119.914 0.391 0.000 2.715 195 V HA 0.958 5.081 4.120 0.004 0.000 0.310 195 V C -0.149 175.873 176.094 -0.120 0.000 1.054 195 V CA -0.165 62.325 62.300 0.317 0.000 0.928 195 V CB 1.956 33.911 31.823 0.221 0.000 1.007 195 V HN 0.863 nan 8.190 nan 0.000 0.437 196 G N 2.728 111.309 108.800 -0.366 0.000 2.548 196 G HA2 0.822 4.784 3.960 0.004 0.000 0.301 196 G HA3 0.822 4.784 3.960 0.004 0.000 0.301 196 G C -0.515 174.356 174.900 -0.047 0.000 1.349 196 G CA 0.046 44.628 45.100 -0.864 0.000 0.792 196 G HN 1.516 nan 8.290 nan 0.000 0.481 197 G N -1.598 107.141 108.800 -0.101 0.000 2.341 197 G HA2 0.640 4.602 3.960 0.004 0.000 0.299 197 G HA3 0.640 4.602 3.960 0.004 0.000 0.299 197 G C -2.840 171.771 174.900 -0.482 0.000 1.274 197 G CA 0.192 45.199 45.100 -0.155 0.000 0.853 197 G HN 0.589 nan 8.290 nan 0.000 0.493 198 P HA 0.335 nan 4.420 nan 0.000 0.263 198 P C 0.741 177.825 177.300 -0.360 0.000 1.448 198 P CA 1.046 63.807 63.100 -0.564 0.000 0.983 198 P CB 0.827 32.175 31.700 -0.587 0.000 1.481 199 A N 0.553 123.230 122.820 -0.237 0.000 2.832 199 A HA -0.202 4.121 4.320 0.004 0.000 0.280 199 A C 0.506 177.719 177.584 -0.619 0.000 1.464 199 A CA 0.748 52.588 52.037 -0.329 0.000 0.804 199 A CB -2.748 16.145 19.000 -0.178 0.000 1.020 199 A HN 0.540 nan 8.150 nan 0.000 0.563 200 I N -2.058 118.213 120.570 -0.497 0.000 2.662 200 I HA 0.569 4.742 4.170 0.004 0.000 0.291 200 I C 1.133 176.986 176.117 -0.441 0.000 1.046 200 I CA -0.783 60.213 61.300 -0.506 0.000 1.361 200 I CB 0.881 38.632 38.000 -0.415 0.000 1.429 200 I HN 0.686 nan 8.210 nan 0.000 0.558 201 C N 3.317 122.407 119.300 -0.351 0.000 2.580 201 C HA 0.727 5.189 4.460 0.004 0.000 0.371 201 C C 1.192 176.133 174.990 -0.080 0.000 1.308 201 C CA -0.313 58.623 59.018 -0.136 0.000 2.428 201 C CB -0.188 27.493 27.740 -0.097 0.000 2.529 201 C HN 1.069 nan 8.230 nan 0.000 0.657 202 G N -0.343 108.480 108.800 0.037 0.000 2.636 202 G HA2 0.486 4.448 3.960 0.004 0.000 0.246 202 G HA3 0.486 4.448 3.960 0.004 0.000 0.246 202 G C 1.043 175.953 174.900 0.018 0.000 1.216 202 G CA 0.220 45.353 45.100 0.054 0.000 0.854 202 G HN 2.579 nan 8.290 nan 0.000 0.572 203 G N -1.747 107.074 108.800 0.035 0.000 2.130 203 G HA2 0.001 3.963 3.960 0.004 0.000 0.216 203 G HA3 0.001 3.963 3.960 0.004 0.000 0.216 203 G C 0.506 175.421 174.900 0.026 0.000 0.999 203 G CA 0.806 45.925 45.100 0.032 0.000 0.686 203 G HN 1.891 nan 8.290 nan 0.000 0.515 204 S N -0.820 114.898 115.700 0.030 0.000 2.690 204 S HA 0.259 4.731 4.470 0.004 0.000 0.227 204 S C 0.616 175.305 174.600 0.148 0.000 0.750 204 S CA 0.638 58.877 58.200 0.066 0.000 1.015 204 S CB -0.053 63.098 63.200 -0.081 0.000 1.556 204 S HN 0.129 nan 8.310 nan 0.000 0.487 205 D N 2.270 122.750 120.400 0.133 0.000 2.348 205 D HA -0.065 4.577 4.640 0.004 0.000 0.216 205 D C 2.161 178.586 176.300 0.209 0.000 0.970 205 D CA 0.684 54.774 54.000 0.151 0.000 0.889 205 D CB 0.142 41.007 40.800 0.108 0.000 0.912 205 D HN 0.807 nan 8.370 nan 0.000 0.524 206 E N 0.045 120.382 120.200 0.228 0.000 2.209 206 E HA -0.219 4.134 4.350 0.004 0.000 0.196 206 E C 1.684 178.468 176.600 0.306 0.000 0.993 206 E CA 0.662 57.200 56.400 0.231 0.000 0.819 206 E CB -0.822 28.989 29.700 0.186 0.000 0.745 206 E HN 0.361 nan 8.360 nan 0.000 0.477 207 W N 1.396 122.773 121.300 0.129 0.000 2.338 207 W HA -0.010 4.653 4.660 0.004 0.000 0.304 207 W C 2.477 179.142 176.519 0.244 0.000 1.212 207 W CA 1.045 58.502 57.345 0.186 0.000 1.264 207 W CB -0.550 28.960 29.460 0.083 0.000 1.142 207 W HN 0.024 nan 8.180 nan 0.000 0.512 208 I N -0.633 120.171 120.570 0.389 0.000 2.179 208 I HA -0.353 3.819 4.170 0.004 0.000 0.242 208 I C 2.300 178.596 176.117 0.298 0.000 1.088 208 I CA 1.783 63.271 61.300 0.314 0.000 1.357 208 I CB -0.904 37.220 38.000 0.206 0.000 1.051 208 I HN -0.113 nan 8.210 nan 0.000 0.409 209 T N 0.075 114.770 114.554 0.236 0.000 2.684 209 T HA -0.187 4.166 4.350 0.004 0.000 0.267 209 T C 1.456 176.283 174.700 0.211 0.000 1.036 209 T CA 1.701 63.911 62.100 0.184 0.000 1.148 209 T CB -0.308 68.660 68.868 0.167 0.000 0.863 209 T HN 0.314 nan 8.240 nan 0.000 0.436 210 D N 0.385 120.941 120.400 0.259 0.000 2.183 210 D HA 0.005 4.647 4.640 0.004 0.000 0.203 210 D C 1.654 178.019 176.300 0.109 0.000 0.969 210 D CA 0.432 54.592 54.000 0.267 0.000 0.842 210 D CB -0.460 40.510 40.800 0.284 0.000 0.957 210 D HN 0.332 nan 8.370 nan 0.000 0.484 211 F N 1.544 121.452 119.950 -0.071 0.000 2.075 211 F HA -0.110 4.419 4.527 0.004 0.000 0.297 211 F C 1.957 177.585 175.800 -0.286 0.000 1.113 211 F CA 1.250 58.965 58.000 -0.474 0.000 1.218 211 F CB -0.440 38.514 39.000 -0.077 0.000 0.984 211 F HN -0.128 nan 8.300 nan 0.000 0.472 212 L N -0.670 120.423 121.223 -0.217 0.000 2.201 212 L HA -0.206 4.136 4.340 0.004 0.000 0.212 212 L C 2.590 179.450 176.870 -0.015 0.000 1.105 212 L CA 0.907 55.634 54.840 -0.188 0.000 0.775 212 L CB -1.017 41.077 42.059 0.058 0.000 0.913 212 L HN 0.246 nan 8.230 nan 0.000 0.440 213 H N -0.426 118.629 119.070 -0.024 0.000 2.321 213 H HA -0.202 4.357 4.556 0.004 0.000 0.300 213 H C 2.100 177.402 175.328 -0.043 0.000 1.087 213 H CA 1.901 57.943 56.048 -0.011 0.000 1.319 213 H CB -0.247 29.525 29.762 0.016 0.000 1.379 213 H HN 0.271 nan 8.280 nan 0.000 0.501 214 F N 0.824 120.694 119.950 -0.133 0.000 2.095 214 F HA -0.267 4.262 4.527 0.004 0.000 0.298 214 F C 2.695 178.368 175.800 -0.212 0.000 1.104 214 F CA 1.610 59.463 58.000 -0.244 0.000 1.232 214 F CB -0.710 37.913 39.000 -0.627 0.000 0.987 214 F HN 0.131 nan 8.300 nan 0.000 0.475 215 C N 0.489 119.689 119.300 -0.167 0.000 2.425 215 C HA -0.094 4.368 4.460 0.004 0.000 0.277 215 C C 3.151 178.155 174.990 0.023 0.000 1.280 215 C CA 1.077 59.987 59.018 -0.181 0.000 1.744 215 C CB -1.887 25.572 27.740 -0.468 0.000 1.989 215 C HN 0.659 nan 8.230 nan 0.000 0.491 216 A N 0.153 123.060 122.820 0.145 0.000 1.873 216 A HA -0.199 4.124 4.320 0.004 0.000 0.215 216 A C 2.109 179.659 177.584 -0.057 0.000 1.186 216 A CA 1.738 53.797 52.037 0.037 0.000 0.616 216 A CB -0.675 18.250 19.000 -0.126 0.000 0.823 216 A HN 0.669 nan 8.150 nan 0.000 0.442 217 E N -0.403 119.751 120.200 -0.077 0.000 2.077 217 E HA -0.159 4.194 4.350 0.004 0.000 0.193 217 E C 1.700 178.197 176.600 -0.173 0.000 0.989 217 E CA 1.059 57.394 56.400 -0.109 0.000 0.800 217 E CB -0.010 29.630 29.700 -0.101 0.000 0.746 217 E HN 0.548 nan 8.360 nan 0.000 0.452 218 R N -0.213 120.114 120.500 -0.290 0.000 2.427 218 R HA 0.230 4.572 4.340 0.004 0.000 0.262 218 R C -0.311 175.881 176.300 -0.180 0.000 0.943 218 R CA -0.160 55.767 56.100 -0.289 0.000 1.081 218 R CB 0.377 30.374 30.300 -0.506 0.000 1.166 218 R HN 0.050 nan 8.270 nan 0.000 0.534 219 R N 0.345 120.778 120.500 -0.112 0.000 3.251 219 R HA -0.128 4.215 4.340 0.004 0.000 0.249 219 R C -0.691 175.593 176.300 -0.027 0.000 0.949 219 R CA 0.449 56.529 56.100 -0.033 0.000 0.645 219 R CB -2.248 28.036 30.300 -0.028 0.000 1.065 219 R HN 0.006 nan 8.270 nan 0.000 0.452 220 V N 1.288 121.179 119.914 -0.038 0.000 2.498 220 V HA 0.230 4.352 4.120 0.004 0.000 0.279 220 V C -1.458 174.657 176.094 0.035 0.000 1.048 220 V CA -1.832 60.475 62.300 0.012 0.000 0.967 220 V CB 1.309 33.179 31.823 0.078 0.000 0.988 220 V HN 0.115 nan 8.190 nan 0.000 0.473 221 P HA 0.213 nan 4.420 nan 0.000 0.263 221 P C -0.807 176.535 177.300 0.070 0.000 1.195 221 P CA 0.189 63.314 63.100 0.042 0.000 0.762 221 P CB 0.454 32.175 31.700 0.036 0.000 0.799 222 V N 0.229 120.101 119.914 -0.070 0.000 2.668 222 V HA 0.439 4.561 4.120 0.004 0.000 0.304 222 V C -0.189 175.830 176.094 -0.126 0.000 1.071 222 V CA -0.506 61.715 62.300 -0.131 0.000 0.894 222 V CB 2.427 33.940 31.823 -0.518 0.000 1.008 222 V HN 0.321 nan 8.190 nan 0.000 0.425 223 D N 2.959 123.342 120.400 -0.028 0.000 2.479 223 D HA 0.281 4.923 4.640 0.004 0.000 0.216 223 D C -0.035 176.416 176.300 0.250 0.000 1.110 223 D CA 0.935 55.005 54.000 0.117 0.000 0.841 223 D CB 1.448 42.382 40.800 0.223 0.000 1.040 223 D HN 0.657 nan 8.370 nan 0.000 0.505 224 F N -1.174 118.878 119.950 0.169 0.000 2.741 224 F HA 0.589 5.119 4.527 0.004 0.000 0.313 224 F C -1.562 174.361 175.800 0.204 0.000 1.153 224 F CA -1.384 56.721 58.000 0.175 0.000 0.931 224 F CB 0.938 40.105 39.000 0.278 0.000 1.335 224 F HN -0.385 nan 8.300 nan 0.000 0.460 225 V N 2.016 122.189 119.914 0.432 0.000 2.513 225 V HA 0.741 4.864 4.120 0.004 0.000 0.299 225 V C -0.452 175.891 176.094 0.415 0.000 1.035 225 V CA -0.245 62.245 62.300 0.316 0.000 0.889 225 V CB 1.569 33.511 31.823 0.199 0.000 0.988 225 V HN 1.060 nan 8.190 nan 0.000 0.440 226 S N 5.505 121.392 115.700 0.313 0.000 2.566 226 S HA 0.913 5.385 4.470 0.004 0.000 0.298 226 S C -0.792 173.849 174.600 0.068 0.000 1.083 226 S CA -0.879 57.477 58.200 0.261 0.000 0.978 226 S CB 2.732 66.167 63.200 0.393 0.000 1.073 226 S HN 0.657 nan 8.310 nan 0.000 0.491 227 R N 0.702 121.240 120.500 0.063 0.000 2.629 227 R HA 0.328 4.670 4.340 0.004 0.000 0.266 227 R C -1.812 174.588 176.300 0.167 0.000 1.051 227 R CA -0.355 55.753 56.100 0.013 0.000 0.895 227 R CB 1.654 31.963 30.300 0.014 0.000 1.246 227 R HN 1.048 nan 8.270 nan 0.000 0.459 228 H N 0.315 119.350 119.070 -0.059 0.000 2.529 228 H HA 0.754 5.312 4.556 0.004 0.000 0.348 228 H C -0.594 174.749 175.328 0.024 0.000 1.152 228 H CA -1.044 54.972 56.048 -0.053 0.000 1.202 228 H CB 2.240 31.986 29.762 -0.026 0.000 1.562 228 H HN 0.606 nan 8.280 nan 0.000 0.515 229 A N 3.100 125.966 122.820 0.077 0.000 2.414 229 A HA 0.539 4.862 4.320 0.004 0.000 0.286 229 A C -1.842 175.682 177.584 -0.100 0.000 1.073 229 A CA -0.483 51.634 52.037 0.134 0.000 0.727 229 A CB 0.545 19.741 19.000 0.328 0.000 1.215 229 A HN 0.600 nan 8.150 nan 0.000 0.430 230 Y N 0.022 120.472 120.300 0.250 0.000 2.605 230 Y HA 0.566 5.118 4.550 0.004 0.000 0.343 230 Y C 1.258 177.293 175.900 0.224 0.000 1.036 230 Y CA -0.115 58.139 58.100 0.258 0.000 1.065 230 Y CB 2.575 41.241 38.460 0.343 0.000 1.288 230 Y HN 0.621 nan 8.280 nan 0.000 0.481 231 T N -3.419 111.341 114.554 0.344 0.000 3.132 231 T HA 0.167 4.520 4.350 0.004 0.000 0.274 231 T C -0.017 174.788 174.700 0.175 0.000 1.011 231 T CA -0.279 61.965 62.100 0.241 0.000 0.899 231 T CB -0.415 68.603 68.868 0.251 0.000 1.089 231 T HN 0.463 nan 8.240 nan 0.000 0.543 232 S N 0.877 116.672 115.700 0.158 0.000 2.525 232 S HA 0.583 5.055 4.470 0.004 0.000 0.278 232 S C -0.190 174.445 174.600 0.058 0.000 1.234 232 S CA -0.919 57.275 58.200 -0.010 0.000 1.058 232 S CB 1.532 64.558 63.200 -0.290 0.000 0.983 232 S HN 0.291 nan 8.310 nan 0.000 0.495 233 K N 1.445 121.873 120.400 0.047 0.000 2.120 233 K HA 0.563 4.885 4.320 0.004 0.000 0.245 233 K C 0.666 177.302 176.600 0.060 0.000 1.024 233 K CA -0.128 56.215 56.287 0.094 0.000 0.906 233 K CB 0.324 32.881 32.500 0.095 0.000 1.051 233 K HN 0.884 nan 8.250 nan 0.000 0.491 234 A N 2.437 125.320 122.820 0.105 0.000 2.547 234 A HA 0.104 4.427 4.320 0.004 0.000 0.233 234 A C -2.119 175.424 177.584 -0.068 0.000 1.067 234 A CA -0.772 51.294 52.037 0.048 0.000 0.763 234 A CB -0.699 18.323 19.000 0.037 0.000 1.007 234 A HN 0.400 nan 8.150 nan 0.000 0.506 235 P HA 0.162 nan 4.420 nan 0.000 0.267 235 P C -0.271 176.898 177.300 -0.219 0.000 1.205 235 P CA 0.357 63.266 63.100 -0.319 0.000 0.765 235 P CB 0.277 31.709 31.700 -0.447 0.000 0.828 236 H N 0.931 120.007 119.070 0.010 0.000 2.562 236 H HA 0.329 4.888 4.556 0.004 0.000 0.267 236 H C 0.448 175.809 175.328 0.055 0.000 0.959 236 H CA 0.242 56.305 56.048 0.025 0.000 1.204 236 H CB 0.321 30.098 29.762 0.024 0.000 1.430 236 H HN 0.247 nan 8.280 nan 0.000 0.545 237 K N 0.518 120.915 120.400 -0.005 0.000 2.543 237 K HA 0.339 4.662 4.320 0.004 0.000 0.255 237 K C -1.569 175.130 176.600 0.164 0.000 0.934 237 K CA -0.779 55.608 56.287 0.167 0.000 0.810 237 K CB 1.919 34.611 32.500 0.321 0.000 1.315 237 K HN 0.077 nan 8.250 nan 0.000 0.433 238 K N 2.027 122.529 120.400 0.170 0.000 2.324 238 K HA 0.319 4.641 4.320 0.004 0.000 0.253 238 K C -0.283 176.435 176.600 0.197 0.000 0.932 238 K CA -0.737 55.666 56.287 0.192 0.000 0.799 238 K CB 2.132 34.737 32.500 0.175 0.000 1.154 238 K HN 0.818 nan 8.250 nan 0.000 0.425 239 T N -1.641 113.005 114.554 0.154 0.000 2.889 239 T HA 0.276 4.628 4.350 0.004 0.000 0.278 239 T C 1.193 175.901 174.700 0.014 0.000 0.995 239 T CA -0.744 61.413 62.100 0.094 0.000 0.966 239 T CB 0.251 69.132 68.868 0.022 0.000 1.237 239 T HN 0.518 nan 8.240 nan 0.000 0.591 240 F N 0.526 120.466 119.950 -0.017 0.000 2.408 240 F HA 0.151 4.681 4.527 0.004 0.000 0.300 240 F C 1.627 177.362 175.800 -0.108 0.000 1.090 240 F CA 1.167 59.144 58.000 -0.039 0.000 1.427 240 F CB -0.546 38.435 39.000 -0.032 0.000 1.070 240 F HN 0.792 nan 8.300 nan 0.000 0.549 241 E N -1.545 118.070 120.200 -0.974 0.000 2.641 241 E HA 0.174 4.526 4.350 0.004 0.000 0.224 241 E C -0.597 175.612 176.600 -0.651 0.000 0.951 241 E CA -0.374 55.499 56.400 -0.880 0.000 1.102 241 E CB -0.285 28.636 29.700 -1.299 0.000 1.091 241 E HN 0.512 nan 8.360 nan 0.000 0.507 242 Y N 0.054 120.113 120.300 -0.401 0.000 2.536 242 Y HA 0.455 5.007 4.550 0.004 0.000 0.347 242 Y C -0.728 175.004 175.900 -0.280 0.000 1.000 242 Y CA -1.350 56.479 58.100 -0.451 0.000 1.051 242 Y CB 1.971 40.031 38.460 -0.667 0.000 1.259 242 Y HN -0.080 nan 8.280 nan 0.000 0.468 243 Y N 1.617 121.763 120.300 -0.255 0.000 2.341 243 Y HA 0.353 4.906 4.550 0.004 0.000 0.338 243 Y C -1.083 174.549 175.900 -0.447 0.000 0.965 243 Y CA -1.203 56.731 58.100 -0.277 0.000 1.108 243 Y CB 1.562 39.902 38.460 -0.199 0.000 1.180 243 Y HN 0.505 nan 8.280 nan 0.000 0.458 244 Y N 2.736 122.983 120.300 -0.089 0.000 2.328 244 Y HA 0.352 4.904 4.550 0.004 0.000 0.337 244 Y C -0.283 175.278 175.900 -0.566 0.000 1.008 244 Y CA -0.664 57.293 58.100 -0.238 0.000 1.129 244 Y CB 1.445 39.846 38.460 -0.098 0.000 1.185 244 Y HN 0.476 nan 8.280 nan 0.000 0.476 245 Q N 1.807 121.517 119.800 -0.149 0.000 2.359 245 Q HA 0.316 4.658 4.340 0.004 0.000 0.274 245 Q C -1.161 174.920 176.000 0.135 0.000 1.074 245 Q CA -1.304 54.421 55.803 -0.131 0.000 0.810 245 Q CB 2.627 31.243 28.738 -0.203 0.000 1.342 245 Q HN 0.480 nan 8.270 nan 0.000 0.427 246 E N 1.368 121.710 120.200 0.237 0.000 2.349 246 E HA 0.431 4.783 4.350 0.004 0.000 0.262 246 E C -1.157 175.490 176.600 0.079 0.000 1.088 246 E CA -0.237 56.257 56.400 0.156 0.000 0.899 246 E CB 0.786 30.560 29.700 0.124 0.000 1.044 246 E HN 0.432 nan 8.360 nan 0.000 0.420 247 L N 2.164 123.430 121.223 0.072 0.000 2.346 247 L HA 0.373 4.715 4.340 0.004 0.000 0.274 247 L C 0.429 177.378 176.870 0.132 0.000 1.007 247 L CA -1.075 53.813 54.840 0.079 0.000 0.818 247 L CB 1.551 43.630 42.059 0.032 0.000 1.284 247 L HN 0.264 nan 8.230 nan 0.000 0.424 248 E N 2.633 122.926 120.200 0.155 0.000 2.390 248 E HA 0.247 4.599 4.350 0.004 0.000 0.261 248 E C -2.248 174.499 176.600 0.245 0.000 1.076 248 E CA -1.616 54.882 56.400 0.163 0.000 0.905 248 E CB 0.409 30.195 29.700 0.142 0.000 0.984 248 E HN 0.265 nan 8.360 nan 0.000 0.427 249 P HA 0.056 nan 4.420 nan 0.000 0.273 249 P C -2.015 175.276 177.300 -0.014 0.000 1.250 249 P CA -1.096 62.059 63.100 0.091 0.000 0.793 249 P CB -0.158 31.555 31.700 0.021 0.000 1.011 250 P HA -0.147 nan 4.420 nan 0.000 0.218 250 P C 1.359 178.526 177.300 -0.221 0.000 1.149 250 P CA 1.460 64.260 63.100 -0.500 0.000 0.817 250 P CB -0.118 31.105 31.700 -0.795 0.000 0.785 251 E N -0.062 120.048 120.200 -0.150 0.000 2.219 251 E HA -0.219 4.133 4.350 0.004 0.000 0.198 251 E C 1.782 178.324 176.600 -0.098 0.000 0.998 251 E CA 0.931 57.267 56.400 -0.107 0.000 0.818 251 E CB -0.627 29.037 29.700 -0.061 0.000 0.741 251 E HN 0.410 nan 8.360 nan 0.000 0.477 252 D N 0.543 120.912 120.400 -0.051 0.000 2.084 252 D HA -0.179 4.464 4.640 0.004 0.000 0.194 252 D C 2.108 178.371 176.300 -0.062 0.000 0.990 252 D CA 1.039 55.027 54.000 -0.019 0.000 0.826 252 D CB -0.027 40.803 40.800 0.049 0.000 0.971 252 D HN 0.155 nan 8.370 nan 0.000 0.453 253 M N 0.360 119.908 119.600 -0.086 0.000 2.080 253 M HA -0.188 4.295 4.480 0.004 0.000 0.260 253 M C 2.335 178.310 176.300 -0.542 0.000 1.068 253 M CA 1.281 56.445 55.300 -0.226 0.000 1.109 253 M CB -0.037 32.430 32.600 -0.222 0.000 1.342 253 M HN 0.044 nan 8.290 nan 0.000 0.405 254 L N -0.328 120.588 121.223 -0.512 0.000 2.083 254 L HA -0.198 4.144 4.340 0.004 0.000 0.209 254 L C 2.322 178.970 176.870 -0.370 0.000 1.083 254 L CA 1.139 55.673 54.840 -0.510 0.000 0.752 254 L CB -0.723 41.174 42.059 -0.270 0.000 0.899 254 L HN 0.315 nan 8.230 nan 0.000 0.433 255 E N 0.105 120.158 120.200 -0.245 0.000 2.208 255 E HA -0.184 4.168 4.350 0.004 0.000 0.193 255 E C 2.179 178.720 176.600 -0.099 0.000 0.988 255 E CA 0.993 57.287 56.400 -0.178 0.000 0.828 255 E CB 0.063 29.701 29.700 -0.103 0.000 0.763 255 E HN 0.417 nan 8.360 nan 0.000 0.478 256 Q N -1.001 118.771 119.800 -0.047 0.000 2.046 256 Q HA -0.126 4.216 4.340 0.004 0.000 0.200 256 Q C 1.723 177.826 176.000 0.172 0.000 0.975 256 Q CA 1.274 57.119 55.803 0.070 0.000 0.836 256 Q CB -0.191 28.623 28.738 0.126 0.000 0.896 256 Q HN 0.305 nan 8.270 nan 0.000 0.428 257 F N 1.225 121.096 119.950 -0.133 0.000 2.126 257 F HA -0.175 4.355 4.527 0.004 0.000 0.299 257 F C 2.262 177.954 175.800 -0.181 0.000 1.096 257 F CA 1.199 59.121 58.000 -0.129 0.000 1.255 257 F CB -0.659 38.270 39.000 -0.118 0.000 0.997 257 F HN 0.032 nan 8.300 nan 0.000 0.479 258 K N -0.505 119.779 120.400 -0.193 0.000 2.103 258 K HA -0.112 4.211 4.320 0.004 0.000 0.204 258 K C 2.030 178.560 176.600 -0.117 0.000 1.052 258 K CA 1.543 57.612 56.287 -0.362 0.000 0.945 258 K CB -0.177 31.919 32.500 -0.674 0.000 0.722 258 K HN 0.115 nan 8.250 nan 0.000 0.443 259 T N 0.436 114.949 114.554 -0.068 0.000 2.821 259 T HA -0.063 4.289 4.350 0.004 0.000 0.267 259 T C 1.676 176.390 174.700 0.022 0.000 1.046 259 T CA 1.145 63.237 62.100 -0.013 0.000 1.139 259 T CB 0.086 68.954 68.868 0.001 0.000 0.871 259 T HN -0.003 nan 8.240 nan 0.000 0.454 260 V N 1.439 121.375 119.914 0.036 0.000 2.488 260 V HA -0.049 4.074 4.120 0.004 0.000 0.246 260 V C 2.536 178.659 176.094 0.049 0.000 1.046 260 V CA 1.327 63.657 62.300 0.051 0.000 1.053 260 V CB -0.498 31.356 31.823 0.051 0.000 0.679 260 V HN 0.245 nan 8.190 nan 0.000 0.458 261 R N 1.742 122.268 120.500 0.043 0.000 2.073 261 R HA -0.098 4.244 4.340 0.004 0.000 0.234 261 R C 2.149 178.484 176.300 0.057 0.000 1.134 261 R CA 2.071 58.205 56.100 0.057 0.000 0.952 261 R CB -1.063 29.289 30.300 0.086 0.000 0.850 261 R HN 0.397 nan 8.270 nan 0.000 0.433 262 A N 0.480 123.326 122.820 0.044 0.000 1.940 262 A HA -0.102 4.221 4.320 0.004 0.000 0.219 262 A C 2.316 179.925 177.584 0.043 0.000 1.176 262 A CA 1.550 53.611 52.037 0.041 0.000 0.631 262 A CB -0.629 18.386 19.000 0.026 0.000 0.814 262 A HN 0.389 nan 8.150 nan 0.000 0.446 263 L N -0.702 120.550 121.223 0.049 0.000 2.141 263 L HA -0.138 4.204 4.340 0.004 0.000 0.209 263 L C 2.382 179.289 176.870 0.062 0.000 1.094 263 L CA 0.999 55.874 54.840 0.058 0.000 0.763 263 L CB -0.330 41.772 42.059 0.073 0.000 0.908 263 L HN 0.403 nan 8.230 nan 0.000 0.437 264 I N -0.938 119.673 120.570 0.069 0.000 2.353 264 I HA -0.240 3.933 4.170 0.004 0.000 0.248 264 I C 2.580 178.731 176.117 0.058 0.000 1.119 264 I CA 1.011 62.358 61.300 0.079 0.000 1.417 264 I CB -0.279 37.775 38.000 0.089 0.000 1.078 264 I HN 0.185 nan 8.210 nan 0.000 0.421 265 R N 0.541 121.071 120.500 0.049 0.000 2.189 265 R HA -0.105 4.238 4.340 0.004 0.000 0.218 265 R C 1.765 178.066 176.300 0.003 0.000 1.074 265 R CA 0.876 56.995 56.100 0.032 0.000 0.991 265 R CB -0.087 30.243 30.300 0.049 0.000 0.883 265 R HN 0.515 nan 8.270 nan 0.000 0.457 266 Q N 0.159 119.964 119.800 0.009 0.000 2.360 266 Q HA 0.030 4.372 4.340 0.004 0.000 0.202 266 Q C 0.528 176.511 176.000 -0.028 0.000 0.915 266 Q CA 0.046 55.845 55.803 -0.006 0.000 0.943 266 Q CB 0.763 29.507 28.738 0.010 0.000 1.064 266 Q HN 0.130 nan 8.270 nan 0.000 0.511 267 S N -0.229 115.457 115.700 -0.024 0.000 2.693 267 S HA 0.284 4.756 4.470 0.004 0.000 0.276 267 S C -2.021 172.510 174.600 -0.116 0.000 1.192 267 S CA -1.381 56.790 58.200 -0.049 0.000 0.994 267 S CB 0.915 64.133 63.200 0.031 0.000 1.012 267 S HN -0.194 nan 8.310 nan 0.000 0.550 268 P HA 0.086 nan 4.420 nan 0.000 0.229 268 P C -0.498 176.443 177.300 -0.599 0.000 1.150 268 P CA 1.036 63.903 63.100 -0.387 0.000 0.765 268 P CB -0.225 31.193 31.700 -0.470 0.000 0.783 269 F N -0.731 119.145 119.950 -0.123 0.000 2.523 269 F HA 0.304 4.833 4.527 0.004 0.000 0.322 269 F C -1.518 174.230 175.800 -0.087 0.000 1.361 269 F CA -2.122 55.822 58.000 -0.094 0.000 1.151 269 F CB 1.063 40.024 39.000 -0.065 0.000 1.391 269 F HN -0.099 nan 8.300 nan 0.000 0.566 270 P HA -0.174 nan 4.420 nan 0.000 0.222 270 P C 0.861 178.157 177.300 -0.007 0.000 1.147 270 P CA 1.600 64.628 63.100 -0.120 0.000 0.790 270 P CB 0.203 31.709 31.700 -0.324 0.000 0.780 271 H N -1.391 117.730 119.070 0.086 0.000 2.549 271 H HA 0.287 4.845 4.556 0.004 0.000 0.279 271 H C 0.854 176.230 175.328 0.080 0.000 1.018 271 H CA -0.657 55.434 56.048 0.071 0.000 1.175 271 H CB -0.461 29.338 29.762 0.062 0.000 1.485 271 H HN 0.148 nan 8.280 nan 0.000 0.543 272 L N 3.396 124.744 121.223 0.208 0.000 2.455 272 L HA 0.113 4.455 4.340 0.004 0.000 0.272 272 L C -1.699 175.233 176.870 0.104 0.000 1.174 272 L CA -1.687 53.249 54.840 0.161 0.000 0.869 272 L CB 0.313 42.459 42.059 0.144 0.000 1.130 272 L HN -0.050 nan 8.230 nan 0.000 0.474 273 P HA 0.011 nan 4.420 nan 0.000 0.267 273 P C -0.810 176.425 177.300 -0.107 0.000 1.200 273 P CA -0.285 62.766 63.100 -0.082 0.000 0.772 273 P CB 0.662 32.278 31.700 -0.140 0.000 0.855 274 L N 4.164 125.241 121.223 -0.243 0.000 2.319 274 L HA 0.369 4.711 4.340 0.004 0.000 0.281 274 L C -0.813 175.853 176.870 -0.339 0.000 1.005 274 L CA -0.289 54.451 54.840 -0.167 0.000 0.828 274 L CB 0.241 42.245 42.059 -0.091 0.000 1.227 274 L HN 0.337 nan 8.230 nan 0.000 0.415 275 H N 6.810 125.892 119.070 0.020 0.000 2.581 275 H HA 0.366 4.924 4.556 0.004 0.000 0.308 275 H C -0.348 174.939 175.328 -0.068 0.000 1.040 275 H CA -0.711 55.307 56.048 -0.050 0.000 1.231 275 H CB 1.515 31.254 29.762 -0.037 0.000 1.396 275 H HN 0.432 nan 8.280 nan 0.000 0.467 276 I N 4.485 125.033 120.570 -0.035 0.000 2.357 276 I HA -0.069 4.103 4.170 0.004 0.000 0.300 276 I C 1.696 177.797 176.117 -0.027 0.000 1.159 276 I CA 0.166 61.419 61.300 -0.079 0.000 1.339 276 I CB -0.540 37.278 38.000 -0.303 0.000 1.458 276 I HN 0.530 nan 8.210 nan 0.000 0.577 277 T N 1.966 116.489 114.554 -0.053 0.000 3.118 277 T HA 0.126 4.478 4.350 0.004 0.000 0.260 277 T C 0.550 175.017 174.700 -0.389 0.000 1.139 277 T CA 0.338 62.289 62.100 -0.248 0.000 1.085 277 T CB 0.025 68.718 68.868 -0.291 0.000 0.934 277 T HN 0.570 nan 8.240 nan 0.000 0.518 278 E N 0.174 120.093 120.200 -0.469 0.000 2.321 278 E HA 0.529 4.881 4.350 0.004 0.000 0.281 278 E C -1.703 174.677 176.600 -0.366 0.000 0.910 278 E CA -1.169 54.879 56.400 -0.585 0.000 0.770 278 E CB 2.101 31.074 29.700 -1.211 0.000 1.225 278 E HN 0.553 nan 8.360 nan 0.000 0.417 279 Y N 1.077 121.126 120.300 -0.418 0.000 2.597 279 Y HA 0.748 5.301 4.550 0.004 0.000 0.340 279 Y C -1.203 174.461 175.900 -0.394 0.000 1.097 279 Y CA -0.633 57.171 58.100 -0.493 0.000 1.037 279 Y CB 2.021 40.488 38.460 0.012 0.000 1.305 279 Y HN 0.634 nan 8.280 nan 0.000 0.463 280 N N -0.865 117.598 118.700 -0.395 0.000 3.501 280 N HA 0.187 4.929 4.740 0.004 0.000 0.235 280 N C 0.028 175.654 175.510 0.192 0.000 1.442 280 N CA -0.078 52.883 53.050 -0.149 0.000 0.872 280 N CB 1.331 39.695 38.487 -0.204 0.000 1.414 280 N HN 0.909 nan 8.380 nan 0.000 0.485 281 T N -1.287 113.356 114.554 0.149 0.000 2.564 281 T HA -0.051 4.302 4.350 0.004 0.000 0.259 281 T C 1.114 175.938 174.700 0.208 0.000 1.087 281 T CA 1.112 63.219 62.100 0.011 0.000 1.184 281 T CB -0.546 68.183 68.868 -0.232 0.000 0.864 281 T HN 0.332 nan 8.240 nan 0.000 0.403 282 S N 0.929 116.807 115.700 0.296 0.000 2.585 282 S HA 0.385 4.857 4.470 0.004 0.000 0.277 282 S C 0.321 175.129 174.600 0.347 0.000 1.241 282 S CA -0.967 57.293 58.200 0.100 0.000 1.041 282 S CB 0.664 63.741 63.200 -0.206 0.000 0.987 282 S HN 0.557 nan 8.310 nan 0.000 0.512 283 Y N 2.128 122.482 120.300 0.091 0.000 2.470 283 Y HA 0.481 5.033 4.550 0.004 0.000 0.284 283 Y C 0.628 176.721 175.900 0.322 0.000 1.188 283 Y CA -0.770 57.187 58.100 -0.239 0.000 1.269 283 Y CB -0.797 37.172 38.460 -0.818 0.000 1.094 283 Y HN 0.429 nan 8.280 nan 0.000 0.518 284 S N 2.690 118.564 115.700 0.291 0.000 2.454 284 S HA 0.407 4.879 4.470 0.004 0.000 0.306 284 S C -2.096 172.202 174.600 -0.504 0.000 1.100 284 S CA -1.837 56.431 58.200 0.114 0.000 1.087 284 S CB 1.476 64.736 63.200 0.100 0.000 1.019 284 S HN 0.079 nan 8.310 nan 0.000 0.480 285 P HA 0.152 nan 4.420 nan 0.000 0.253 285 P C 0.415 177.382 177.300 -0.555 0.000 1.281 285 P CA 0.324 62.837 63.100 -0.979 0.000 0.792 285 P CB -0.673 30.862 31.700 -0.275 0.000 1.193 286 I N -4.548 115.746 120.570 -0.460 0.000 3.171 286 I HA 0.436 4.608 4.170 0.004 0.000 0.329 286 I C -0.444 175.462 176.117 -0.352 0.000 1.522 286 I CA -0.699 60.390 61.300 -0.351 0.000 0.948 286 I CB -0.058 37.759 38.000 -0.305 0.000 1.527 286 I HN -0.289 nan 8.210 nan 0.000 0.547 287 N N 2.962 121.357 118.700 -0.508 0.000 2.511 287 N HA 0.402 5.145 4.740 0.004 0.000 0.249 287 N C -1.911 173.233 175.510 -0.611 0.000 0.971 287 N CA -2.125 50.592 53.050 -0.556 0.000 0.938 287 N CB 2.030 40.174 38.487 -0.572 0.000 1.131 287 N HN -0.067 nan 8.380 nan 0.000 0.505 288 P HA -0.177 nan 4.420 nan 0.000 0.219 288 P C 1.499 178.517 177.300 -0.471 0.000 1.144 288 P CA 0.612 63.440 63.100 -0.453 0.000 0.806 288 P CB 0.481 31.963 31.700 -0.364 0.000 0.771 289 V N -0.314 119.350 119.914 -0.417 0.000 2.453 289 V HA -0.282 3.840 4.120 0.004 0.000 0.252 289 V C 2.074 178.019 176.094 -0.248 0.000 1.068 289 V CA 2.061 64.161 62.300 -0.333 0.000 1.070 289 V CB -1.086 30.587 31.823 -0.250 0.000 0.664 289 V HN 0.201 nan 8.190 nan 0.000 0.461 290 H N 0.037 118.947 119.070 -0.266 0.000 2.456 290 H HA -0.051 4.508 4.556 0.004 0.000 0.296 290 H C 1.740 176.936 175.328 -0.220 0.000 1.079 290 H CA 1.497 57.432 56.048 -0.189 0.000 1.322 290 H CB -0.300 29.343 29.762 -0.199 0.000 1.388 290 H HN 0.551 nan 8.280 nan 0.000 0.538 291 D N 0.502 120.742 120.400 -0.267 0.000 2.328 291 D HA -0.004 4.638 4.640 0.004 0.000 0.221 291 D C 1.016 176.974 176.300 -0.570 0.000 1.072 291 D CA 0.276 54.050 54.000 -0.376 0.000 0.850 291 D CB 0.264 40.762 40.800 -0.504 0.000 0.922 291 D HN 0.418 nan 8.370 nan 0.000 0.516 292 T N -3.456 110.791 114.554 -0.512 0.000 2.937 292 T HA 0.610 4.963 4.350 0.004 0.000 0.283 292 T C 1.338 175.939 174.700 -0.166 0.000 1.012 292 T CA -0.444 61.362 62.100 -0.491 0.000 0.997 292 T CB 2.169 70.684 68.868 -0.587 0.000 1.136 292 T HN -0.152 nan 8.240 nan 0.000 0.551 293 A N 0.267 123.046 122.820 -0.068 0.000 1.968 293 A HA 0.134 4.456 4.320 0.004 0.000 0.217 293 A C 2.176 179.790 177.584 0.050 0.000 1.169 293 A CA 1.133 53.188 52.037 0.030 0.000 0.638 293 A CB -1.057 17.988 19.000 0.075 0.000 0.812 293 A HN 0.899 nan 8.150 nan 0.000 0.446 294 L N 0.163 121.402 121.223 0.027 0.000 2.042 294 L HA -0.230 4.112 4.340 0.004 0.000 0.210 294 L C 2.245 179.176 176.870 0.102 0.000 1.076 294 L CA 2.098 56.982 54.840 0.073 0.000 0.749 294 L CB -0.461 41.625 42.059 0.045 0.000 0.893 294 L HN 0.510 nan 8.230 nan 0.000 0.432 295 N N -0.401 118.322 118.700 0.040 0.000 2.149 295 N HA -0.231 4.512 4.740 0.004 0.000 0.188 295 N C 1.727 177.313 175.510 0.125 0.000 1.019 295 N CA 1.462 54.557 53.050 0.076 0.000 0.857 295 N CB 0.012 38.536 38.487 0.061 0.000 0.997 295 N HN 0.562 nan 8.380 nan 0.000 0.426 296 A N 0.898 123.773 122.820 0.091 0.000 1.854 296 A HA 0.075 4.398 4.320 0.004 0.000 0.214 296 A C 2.379 180.007 177.584 0.073 0.000 1.192 296 A CA 1.654 53.736 52.037 0.075 0.000 0.611 296 A CB -0.918 18.127 19.000 0.075 0.000 0.832 296 A HN 0.387 nan 8.150 nan 0.000 0.442 297 A N -1.682 121.212 122.820 0.123 0.000 1.940 297 A HA -0.142 4.181 4.320 0.004 0.000 0.219 297 A C 2.131 179.760 177.584 0.076 0.000 1.176 297 A CA 1.678 53.802 52.037 0.145 0.000 0.631 297 A CB -0.795 18.334 19.000 0.216 0.000 0.814 297 A HN 0.718 nan 8.150 nan 0.000 0.446 298 Y N 0.183 120.488 120.300 0.009 0.000 2.133 298 Y HA -0.169 4.383 4.550 0.004 0.000 0.287 298 Y C 2.119 177.976 175.900 -0.072 0.000 1.134 298 Y CA 1.701 59.802 58.100 0.002 0.000 1.133 298 Y CB -0.013 38.482 38.460 0.058 0.000 0.987 298 Y HN 0.222 nan 8.280 nan 0.000 0.502 299 I N 0.447 121.163 120.570 0.243 0.000 2.493 299 I HA -0.254 3.918 4.170 0.004 0.000 0.254 299 I C 2.602 178.580 176.117 -0.231 0.000 1.160 299 I CA 1.359 62.748 61.300 0.149 0.000 1.445 299 I CB -1.889 36.226 38.000 0.192 0.000 1.086 299 I HN 0.376 nan 8.210 nan 0.000 0.433 300 A N 1.046 123.618 122.820 -0.414 0.000 1.908 300 A HA -0.274 4.048 4.320 0.004 0.000 0.218 300 A C 2.428 179.343 177.584 -1.116 0.000 1.181 300 A CA 2.001 53.571 52.037 -0.778 0.000 0.627 300 A CB -0.589 18.022 19.000 -0.649 0.000 0.818 300 A HN 0.290 nan 8.150 nan 0.000 0.445 301 R N 0.159 120.012 120.500 -1.078 0.000 2.096 301 R HA -0.153 4.190 4.340 0.004 0.000 0.240 301 R C 1.724 177.791 176.300 -0.389 0.000 1.139 301 R CA 2.134 57.835 56.100 -0.665 0.000 0.952 301 R CB -0.593 29.514 30.300 -0.323 0.000 0.854 301 R HN 0.486 nan 8.270 nan 0.000 0.436 302 I N 0.436 120.809 120.570 -0.330 0.000 2.286 302 I HA -0.198 3.975 4.170 0.004 0.000 0.245 302 I C 2.231 178.247 176.117 -0.169 0.000 1.104 302 I CA 1.060 62.205 61.300 -0.257 0.000 1.397 302 I CB -1.108 36.804 38.000 -0.147 0.000 1.072 302 I HN 0.209 nan 8.210 nan 0.000 0.417 303 L N 0.020 121.084 121.223 -0.264 0.000 2.079 303 L HA -0.237 4.106 4.340 0.004 0.000 0.210 303 L C 2.720 179.509 176.870 -0.135 0.000 1.081 303 L CA 1.367 55.996 54.840 -0.351 0.000 0.752 303 L CB -0.676 40.465 42.059 -1.528 0.000 0.896 303 L HN 0.219 nan 8.230 nan 0.000 0.433 304 S N -0.926 114.672 115.700 -0.170 0.000 2.382 304 S HA -0.172 4.301 4.470 0.004 0.000 0.228 304 S C 1.772 176.529 174.600 0.262 0.000 1.027 304 S CA 1.512 59.833 58.200 0.202 0.000 0.991 304 S CB 0.076 63.380 63.200 0.175 0.000 0.823 304 S HN 0.467 nan 8.310 nan 0.000 0.469 305 E N -1.555 118.706 120.200 0.101 0.000 2.474 305 E HA 0.170 4.522 4.350 0.004 0.000 0.215 305 E C 1.930 178.480 176.600 -0.084 0.000 0.867 305 E CA 0.344 56.763 56.400 0.032 0.000 1.135 305 E CB 0.050 29.761 29.700 0.018 0.000 1.147 305 E HN 0.486 nan 8.360 nan 0.000 0.534 306 G N 1.009 109.688 108.800 -0.202 0.000 2.450 306 G HA2 -0.240 3.722 3.960 0.004 0.000 0.220 306 G HA3 -0.240 3.722 3.960 0.004 0.000 0.220 306 G C 1.453 176.210 174.900 -0.238 0.000 1.130 306 G CA 0.898 45.740 45.100 -0.429 0.000 0.760 306 G HN 0.334 nan 8.290 nan 0.000 0.557 307 G N 0.367 109.172 108.800 0.009 0.000 2.559 307 G HA2 -0.055 3.907 3.960 0.004 0.000 0.216 307 G HA3 -0.055 3.907 3.960 0.004 0.000 0.216 307 G C 1.250 176.113 174.900 -0.061 0.000 1.126 307 G CA 0.922 46.117 45.100 0.158 0.000 0.778 307 G HN 0.313 nan 8.290 nan 0.000 0.543 308 D N -0.520 119.722 120.400 -0.264 0.000 2.264 308 D HA -0.038 4.605 4.640 0.004 0.000 0.208 308 D C 1.367 177.353 176.300 -0.524 0.000 0.966 308 D CA 0.847 54.545 54.000 -0.503 0.000 0.864 308 D CB -0.049 40.187 40.800 -0.940 0.000 0.933 308 D HN 0.618 nan 8.370 nan 0.000 0.499 309 Y N -0.998 119.316 120.300 0.022 0.000 2.467 309 Y HA 0.184 4.737 4.550 0.004 0.000 0.259 309 Y C 0.728 176.602 175.900 -0.042 0.000 1.084 309 Y CA -0.522 57.587 58.100 0.016 0.000 1.275 309 Y CB 0.986 39.492 38.460 0.076 0.000 1.208 309 Y HN -0.220 nan 8.280 nan 0.000 0.511 310 V N -3.600 116.334 119.914 0.033 0.000 3.040 310 V HA 0.411 4.533 4.120 0.004 0.000 0.312 310 V C -0.158 175.891 176.094 -0.075 0.000 1.115 310 V CA -0.889 61.362 62.300 -0.082 0.000 0.998 310 V CB 2.301 33.965 31.823 -0.266 0.000 1.042 310 V HN 0.013 nan 8.190 nan 0.000 0.433 311 D N 1.365 121.649 120.400 -0.194 0.000 2.249 311 D HA 0.095 4.737 4.640 0.004 0.000 0.205 311 D C 0.790 176.952 176.300 -0.231 0.000 0.962 311 D CA 1.701 55.535 54.000 -0.277 0.000 0.860 311 D CB 0.759 41.248 40.800 -0.518 0.000 0.955 311 D HN 0.899 nan 8.370 nan 0.000 0.505 312 S N -0.142 115.530 115.700 -0.047 0.000 2.567 312 S HA 0.555 5.027 4.470 0.004 0.000 0.270 312 S C -1.439 173.317 174.600 0.260 0.000 1.152 312 S CA -1.075 57.198 58.200 0.123 0.000 0.835 312 S CB 1.322 64.630 63.200 0.179 0.000 1.115 312 S HN 0.052 nan 8.310 nan 0.000 0.459 313 F N -0.838 119.150 119.950 0.062 0.000 2.730 313 F HA 0.769 5.298 4.527 0.004 0.000 0.335 313 F C -0.394 175.620 175.800 0.358 0.000 1.212 313 F CA -1.073 56.957 58.000 0.050 0.000 1.016 313 F CB 1.271 40.166 39.000 -0.175 0.000 1.290 313 F HN 0.594 nan 8.300 nan 0.000 0.495 314 S N 3.880 119.787 115.700 0.344 0.000 2.410 314 S HA 0.311 4.784 4.470 0.004 0.000 0.304 314 S C -0.875 173.837 174.600 0.187 0.000 1.095 314 S CA -0.354 57.949 58.200 0.173 0.000 1.089 314 S CB -0.048 63.117 63.200 -0.059 0.000 0.968 314 S HN 0.617 nan 8.310 nan 0.000 0.480 315 Y N 5.980 126.264 120.300 -0.026 0.000 2.544 315 Y HA 0.177 4.729 4.550 0.004 0.000 0.330 315 Y C -0.102 175.607 175.900 -0.318 0.000 1.136 315 Y CA -0.130 57.706 58.100 -0.441 0.000 1.417 315 Y CB 0.366 38.647 38.460 -0.299 0.000 1.229 315 Y HN 0.748 nan 8.280 nan 0.000 0.532 316 W N 9.975 130.647 121.300 -1.047 0.000 2.295 316 W HA 0.366 5.028 4.660 0.004 0.000 0.333 316 W C -1.145 174.725 176.519 -1.083 0.000 0.990 316 W CA -0.261 56.553 57.345 -0.885 0.000 1.453 316 W CB 0.786 29.756 29.460 -0.818 0.000 1.263 316 W HN 0.766 nan 8.180 nan 0.000 0.380 317 T N 1.257 115.314 114.554 -0.829 0.000 2.812 317 T HA 0.322 4.674 4.350 0.004 0.000 0.294 317 T C 0.548 175.099 174.700 -0.247 0.000 1.159 317 T CA -0.685 61.046 62.100 -0.615 0.000 1.008 317 T CB 1.136 69.488 68.868 -0.861 0.000 1.289 317 T HN 0.319 nan 8.240 nan 0.000 0.514 318 F N 0.064 119.802 119.950 -0.353 0.000 2.293 318 F HA 0.421 4.951 4.527 0.004 0.000 0.300 318 F C 0.675 176.372 175.800 -0.171 0.000 1.086 318 F CA 0.365 58.204 58.000 -0.267 0.000 1.375 318 F CB -0.171 38.633 39.000 -0.326 0.000 1.045 318 F HN 0.630 nan 8.300 nan 0.000 0.516 319 S N -0.433 114.636 115.700 -1.052 0.000 2.546 319 S HA 0.282 4.754 4.470 0.004 0.000 0.274 319 S C -0.125 174.202 174.600 -0.456 0.000 1.121 319 S CA -0.744 56.941 58.200 -0.860 0.000 0.887 319 S CB 1.319 63.599 63.200 -1.534 0.000 1.094 319 S HN 0.141 nan 8.310 nan 0.000 0.474 320 D N 1.469 121.755 120.400 -0.190 0.000 2.363 320 D HA 0.072 4.714 4.640 0.004 0.000 0.220 320 D C 0.393 176.706 176.300 0.021 0.000 0.994 320 D CA 0.508 54.486 54.000 -0.037 0.000 0.890 320 D CB -0.006 40.858 40.800 0.107 0.000 0.906 320 D HN 0.322 nan 8.370 nan 0.000 0.530 321 V N 2.001 121.861 119.914 -0.091 0.000 2.416 321 V HA 0.033 4.155 4.120 0.004 0.000 0.267 321 V C -0.262 175.900 176.094 0.113 0.000 1.007 321 V CA 0.524 62.793 62.300 -0.052 0.000 1.102 321 V CB -0.983 30.770 31.823 -0.116 0.000 1.035 321 V HN -0.030 nan 8.190 nan 0.000 0.473 322 F N 3.232 123.135 119.950 -0.079 0.000 2.690 322 F HA 0.370 4.900 4.527 0.004 0.000 0.311 322 F C 0.347 176.154 175.800 0.013 0.000 1.111 322 F CA -0.548 57.430 58.000 -0.036 0.000 1.003 322 F CB 2.006 40.993 39.000 -0.022 0.000 1.283 322 F HN 0.421 nan 8.300 nan 0.000 0.442 323 E N 2.274 122.380 120.200 -0.157 0.000 2.743 323 E HA 0.055 4.407 4.350 0.004 0.000 0.222 323 E C 0.756 177.508 176.600 0.252 0.000 0.959 323 E CA 0.038 56.479 56.400 0.069 0.000 1.198 323 E CB 0.677 30.474 29.700 0.160 0.000 1.100 323 E HN 0.736 nan 8.360 nan 0.000 0.518 324 E N 0.820 121.043 120.200 0.037 0.000 2.114 324 E HA -0.151 4.202 4.350 0.004 0.000 0.199 324 E C 1.041 177.772 176.600 0.218 0.000 1.008 324 E CA 1.177 57.576 56.400 -0.002 0.000 0.810 324 E CB 0.080 29.651 29.700 -0.214 0.000 0.739 324 E HN 0.222 nan 8.360 nan 0.000 0.456 325 M N 1.001 120.710 119.600 0.182 0.000 2.959 325 M HA 0.140 4.623 4.480 0.004 0.000 0.337 325 M C -0.738 175.522 176.300 -0.066 0.000 1.220 325 M CA -0.254 55.101 55.300 0.093 0.000 0.893 325 M CB 0.587 33.209 32.600 0.036 0.000 1.322 325 M HN -0.067 nan 8.290 nan 0.000 0.519 326 D N -0.012 120.236 120.400 -0.253 0.000 10.409 326 D HA -0.136 4.506 4.640 0.004 0.000 0.354 326 D C -0.904 175.173 176.300 -0.371 0.000 3.068 326 D CA 0.291 53.817 54.000 -0.791 0.000 2.509 326 D CB 0.542 40.995 40.800 -0.579 0.000 1.222 326 D HN 0.051 nan 8.370 nan 0.000 0.984 327 V N 2.156 121.852 119.914 -0.362 0.000 2.585 327 V HA 0.238 4.361 4.120 0.004 0.000 0.296 327 V C -1.498 174.519 176.094 -0.129 0.000 1.035 327 V CA -0.646 61.554 62.300 -0.166 0.000 1.084 327 V CB 0.596 32.348 31.823 -0.117 0.000 0.953 327 V HN 0.404 nan 8.190 nan 0.000 0.483 328 P HA 0.006 nan 4.420 nan 0.000 0.261 328 P C 0.265 177.492 177.300 -0.121 0.000 1.165 328 P CA 0.422 63.323 63.100 -0.331 0.000 0.759 328 P CB 0.303 31.494 31.700 -0.848 0.000 0.772 329 K N 1.430 121.808 120.400 -0.037 0.000 2.404 329 K HA 0.405 4.727 4.320 0.004 0.000 0.194 329 K C 0.456 177.095 176.600 0.064 0.000 1.023 329 K CA 0.100 56.449 56.287 0.103 0.000 1.094 329 K CB 0.473 33.012 32.500 0.066 0.000 0.841 329 K HN 0.549 nan 8.250 nan 0.000 0.523 330 A N -0.153 122.657 122.820 -0.017 0.000 2.586 330 A HA 0.204 4.526 4.320 0.004 0.000 0.291 330 A C -0.166 177.347 177.584 -0.118 0.000 1.062 330 A CA -0.733 51.253 52.037 -0.085 0.000 0.666 330 A CB 0.276 19.315 19.000 0.066 0.000 1.281 330 A HN -0.001 nan 8.150 nan 0.000 0.421 331 L N 0.433 121.544 121.223 -0.187 0.000 1.970 331 L HA 0.157 4.499 4.340 0.004 0.000 0.212 331 L C 0.386 176.859 176.870 -0.661 0.000 1.071 331 L CA 2.165 56.736 54.840 -0.448 0.000 0.751 331 L CB -0.649 41.062 42.059 -0.580 0.000 0.889 331 L HN 0.561 nan 8.230 nan 0.000 0.432 332 F N 1.046 120.627 119.950 -0.616 0.000 2.334 332 F HA 0.272 4.802 4.527 0.004 0.000 0.367 332 F C 0.870 176.548 175.800 -0.203 0.000 1.115 332 F CA -0.342 57.358 58.000 -0.501 0.000 1.116 332 F CB 0.535 39.050 39.000 -0.808 0.000 1.230 332 F HN 0.269 nan 8.300 nan 0.000 0.484 333 H N 1.197 120.235 119.070 -0.053 0.000 2.916 333 H HA 0.318 4.876 4.556 0.004 0.000 0.262 333 H C 1.154 176.484 175.328 0.002 0.000 1.178 333 H CA -0.099 55.968 56.048 0.032 0.000 1.090 333 H CB 0.409 30.140 29.762 -0.050 0.000 1.657 333 H HN 0.735 nan 8.280 nan 0.000 0.601 334 G N 0.949 109.497 108.800 -0.420 0.000 2.147 334 G HA2 -0.242 3.720 3.960 0.004 0.000 0.244 334 G HA3 -0.242 3.720 3.960 0.004 0.000 0.244 334 G C 0.708 175.234 174.900 -0.622 0.000 1.005 334 G CA 0.217 45.027 45.100 -0.484 0.000 0.713 334 G HN 0.870 nan 8.290 nan 0.000 0.515 335 G N -1.174 107.070 108.800 -0.927 0.000 2.614 335 G HA2 0.434 4.397 3.960 0.004 0.000 0.239 335 G HA3 0.434 4.397 3.960 0.004 0.000 0.239 335 G C 0.846 175.515 174.900 -0.386 0.000 1.240 335 G CA -0.151 44.512 45.100 -0.728 0.000 0.842 335 G HN 0.251 nan 8.290 nan 0.000 0.584 336 F N 1.220 120.912 119.950 -0.430 0.000 2.365 336 F HA 0.044 4.573 4.527 0.004 0.000 0.300 336 F C 2.422 177.924 175.800 -0.497 0.000 1.090 336 F CA 0.200 57.811 58.000 -0.648 0.000 1.408 336 F CB -0.102 38.355 39.000 -0.905 0.000 1.060 336 F HN 0.510 nan 8.300 nan 0.000 0.534 337 G N 0.679 109.346 108.800 -0.223 0.000 2.321 337 G HA2 0.052 4.015 3.960 0.004 0.000 0.237 337 G HA3 0.052 4.015 3.960 0.004 0.000 0.237 337 G C 0.890 175.765 174.900 -0.043 0.000 1.282 337 G CA -0.440 44.550 45.100 -0.184 0.000 0.886 337 G HN 0.258 nan 8.290 nan 0.000 0.528 338 L N 1.597 122.811 121.223 -0.016 0.000 2.093 338 L HA -0.021 4.322 4.340 0.004 0.000 0.208 338 L C 0.755 177.603 176.870 -0.037 0.000 1.085 338 L CA 0.690 55.525 54.840 -0.009 0.000 0.755 338 L CB -0.350 41.695 42.059 -0.024 0.000 0.904 338 L HN 0.228 nan 8.230 nan 0.000 0.435 339 V N 0.099 119.925 119.914 -0.147 0.000 2.409 339 V HA 0.533 4.655 4.120 0.004 0.000 0.291 339 V C 0.342 176.232 176.094 -0.339 0.000 1.020 339 V CA -0.917 61.178 62.300 -0.341 0.000 0.848 339 V CB 1.305 32.827 31.823 -0.503 0.000 0.990 339 V HN 0.156 nan 8.190 nan 0.000 0.430 340 A N 5.092 127.744 122.820 -0.280 0.000 2.332 340 A HA 0.663 4.985 4.320 0.004 0.000 0.258 340 A C 0.173 177.660 177.584 -0.161 0.000 1.087 340 A CA -0.474 51.435 52.037 -0.213 0.000 0.802 340 A CB 0.192 19.006 19.000 -0.310 0.000 1.042 340 A HN 0.848 nan 8.150 nan 0.000 0.489 341 L N 1.759 122.999 121.223 0.029 0.000 2.554 341 L HA -0.056 4.287 4.340 0.004 0.000 0.293 341 L C 0.859 177.906 176.870 0.295 0.000 1.252 341 L CA 0.792 55.754 54.840 0.203 0.000 0.862 341 L CB -0.236 41.905 42.059 0.137 0.000 1.113 341 L HN 1.007 nan 8.230 nan 0.000 0.510 342 H N 0.686 119.805 119.070 0.081 0.000 2.958 342 H HA -0.182 4.377 4.556 0.004 0.000 0.274 342 H C 0.831 176.150 175.328 -0.015 0.000 1.184 342 H CA 0.242 56.312 56.048 0.037 0.000 1.143 342 H CB -1.472 28.284 29.762 -0.010 0.000 1.297 342 H HN 0.808 nan 8.280 nan 0.000 0.356 343 S N -1.105 114.599 115.700 0.005 0.000 3.641 343 S HA -0.204 4.268 4.470 0.004 0.000 0.346 343 S C 0.547 174.989 174.600 -0.263 0.000 1.074 343 S CA 0.894 58.933 58.200 -0.267 0.000 1.026 343 S CB -1.259 61.911 63.200 -0.050 0.000 0.908 343 S HN 0.474 nan 8.310 nan 0.000 0.479 344 I N 2.848 123.279 120.570 -0.231 0.000 2.337 344 I HA 0.250 4.422 4.170 0.004 0.000 0.291 344 I C -1.865 174.105 176.117 -0.245 0.000 1.046 344 I CA -2.189 59.015 61.300 -0.159 0.000 1.324 344 I CB 0.836 38.813 38.000 -0.038 0.000 1.409 344 I HN -0.066 nan 8.210 nan 0.000 0.494 345 P HA 0.187 nan 4.420 nan 0.000 0.282 345 P C -0.838 176.407 177.300 -0.092 0.000 1.262 345 P CA -0.400 62.395 63.100 -0.507 0.000 0.773 345 P CB 0.743 31.862 31.700 -0.970 0.000 0.879 346 K N 4.455 124.838 120.400 -0.028 0.000 2.120 346 K HA 0.173 4.496 4.320 0.004 0.000 0.245 346 K C -1.542 175.160 176.600 0.170 0.000 1.024 346 K CA -1.574 54.770 56.287 0.094 0.000 0.906 346 K CB -0.297 32.246 32.500 0.072 0.000 1.051 346 K HN 0.202 nan 8.250 nan 0.000 0.491 347 P HA -0.148 nan 4.420 nan 0.000 0.218 347 P C 0.812 178.205 177.300 0.156 0.000 1.148 347 P CA 1.377 64.608 63.100 0.217 0.000 0.822 347 P CB 0.112 31.876 31.700 0.108 0.000 0.784 348 T N -1.063 113.547 114.554 0.092 0.000 2.833 348 T HA -0.164 4.189 4.350 0.004 0.000 0.269 348 T C 1.395 176.157 174.700 0.103 0.000 1.054 348 T CA 0.904 63.038 62.100 0.058 0.000 1.135 348 T CB -1.017 67.843 68.868 -0.014 0.000 0.869 348 T HN 0.078 nan 8.240 nan 0.000 0.466 349 F N 1.970 121.850 119.950 -0.116 0.000 2.095 349 F HA -0.248 4.281 4.527 0.004 0.000 0.298 349 F C 2.522 178.211 175.800 -0.185 0.000 1.104 349 F CA 1.622 59.506 58.000 -0.193 0.000 1.232 349 F CB -0.270 38.529 39.000 -0.336 0.000 0.987 349 F HN 0.276 nan 8.300 nan 0.000 0.475 350 H N -0.053 119.043 119.070 0.043 0.000 2.387 350 H HA -0.051 4.507 4.556 0.004 0.000 0.299 350 H C 2.424 177.346 175.328 -0.676 0.000 1.090 350 H CA 1.141 56.955 56.048 -0.390 0.000 1.332 350 H CB -0.932 28.525 29.762 -0.508 0.000 1.386 350 H HN 0.441 nan 8.280 nan 0.000 0.516 351 A N 1.156 123.845 122.820 -0.218 0.000 1.892 351 A HA -0.202 4.120 4.320 0.004 0.000 0.218 351 A C 2.245 179.808 177.584 -0.035 0.000 1.188 351 A CA 1.622 53.599 52.037 -0.099 0.000 0.631 351 A CB -1.086 17.866 19.000 -0.079 0.000 0.822 351 A HN 0.212 nan 8.150 nan 0.000 0.447 352 F N 0.268 120.135 119.950 -0.139 0.000 2.113 352 F HA -0.126 4.404 4.527 0.004 0.000 0.297 352 F C 2.836 178.634 175.800 -0.004 0.000 1.103 352 F CA 1.926 59.895 58.000 -0.052 0.000 1.248 352 F CB -1.013 37.926 39.000 -0.101 0.000 0.999 352 F HN 0.133 nan 8.300 nan 0.000 0.475 353 T N 0.201 114.753 114.554 -0.002 0.000 2.737 353 T HA -0.235 4.118 4.350 0.004 0.000 0.269 353 T C 1.956 176.837 174.700 0.301 0.000 1.040 353 T CA 1.529 63.653 62.100 0.039 0.000 1.142 353 T CB -0.666 68.166 68.868 -0.060 0.000 0.861 353 T HN 0.217 nan 8.240 nan 0.000 0.456 354 F N -0.569 119.428 119.950 0.079 0.000 2.206 354 F HA 0.047 4.576 4.527 0.004 0.000 0.298 354 F C 1.966 177.693 175.800 -0.121 0.000 1.090 354 F CA 0.298 58.303 58.000 0.010 0.000 1.323 354 F CB -0.244 38.774 39.000 0.030 0.000 1.028 354 F HN 0.126 nan 8.300 nan 0.000 0.492 355 F N 0.482 120.361 119.950 -0.119 0.000 2.293 355 F HA -0.147 4.383 4.527 0.004 0.000 0.300 355 F C 2.123 177.760 175.800 -0.272 0.000 1.086 355 F CA 1.063 58.771 58.000 -0.487 0.000 1.375 355 F CB -0.821 37.467 39.000 -1.185 0.000 1.045 355 F HN -0.012 nan 8.300 nan 0.000 0.516 356 N N 0.084 118.923 118.700 0.232 0.000 2.453 356 N HA -0.104 4.638 4.740 0.004 0.000 0.183 356 N C 1.724 177.380 175.510 0.243 0.000 1.041 356 N CA 0.665 53.986 53.050 0.453 0.000 0.900 356 N CB 0.057 38.757 38.487 0.355 0.000 0.961 356 N HN 0.254 nan 8.380 nan 0.000 0.443 357 A N 0.510 123.408 122.820 0.130 0.000 2.178 357 A HA 0.200 4.523 4.320 0.004 0.000 0.211 357 A C 0.918 178.516 177.584 0.023 0.000 1.157 357 A CA -0.233 51.842 52.037 0.063 0.000 0.780 357 A CB 0.046 19.055 19.000 0.016 0.000 0.828 357 A HN 0.171 nan 8.150 nan 0.000 0.476 358 L N 0.316 121.539 121.223 -0.001 0.000 2.483 358 L HA 0.292 4.634 4.340 0.004 0.000 0.276 358 L C 1.274 178.196 176.870 0.087 0.000 1.213 358 L CA -0.244 54.576 54.840 -0.033 0.000 0.843 358 L CB 0.410 42.383 42.059 -0.144 0.000 1.107 358 L HN 0.336 nan 8.230 nan 0.000 0.487 359 G N 0.535 109.370 108.800 0.058 0.000 2.580 359 G HA2 0.122 4.085 3.960 0.004 0.000 0.278 359 G HA3 0.122 4.085 3.960 0.004 0.000 0.278 359 G C 0.165 175.168 174.900 0.172 0.000 1.212 359 G CA -0.423 44.736 45.100 0.099 0.000 0.939 359 G HN 0.711 nan 8.290 nan 0.000 0.513 360 D N -0.940 119.553 120.400 0.154 0.000 2.234 360 D HA -0.030 4.612 4.640 0.004 0.000 0.205 360 D C 0.957 177.352 176.300 0.158 0.000 0.962 360 D CA 0.666 54.771 54.000 0.174 0.000 0.855 360 D CB 0.243 41.113 40.800 0.116 0.000 0.951 360 D HN 0.576 nan 8.370 nan 0.000 0.500 361 E N 1.023 121.289 120.200 0.110 0.000 2.129 361 E HA 0.117 4.469 4.350 0.004 0.000 0.283 361 E C -0.719 175.930 176.600 0.081 0.000 1.080 361 E CA -0.585 55.866 56.400 0.086 0.000 0.867 361 E CB 0.420 30.154 29.700 0.056 0.000 1.056 361 E HN -0.128 nan 8.360 nan 0.000 0.404 362 L N 6.620 127.900 121.223 0.095 0.000 2.325 362 L HA 0.128 4.470 4.340 0.004 0.000 0.284 362 L C 0.177 177.076 176.870 0.049 0.000 1.089 362 L CA 0.488 55.369 54.840 0.069 0.000 0.836 362 L CB 0.510 42.629 42.059 0.099 0.000 1.184 362 L HN 0.804 nan 8.230 nan 0.000 0.444 363 L N 5.440 126.689 121.223 0.043 0.000 2.168 363 L HA 0.141 4.484 4.340 0.004 0.000 0.203 363 L C -0.300 176.653 176.870 0.138 0.000 1.078 363 L CA 0.325 55.206 54.840 0.068 0.000 0.780 363 L CB -0.120 41.969 42.059 0.050 0.000 0.939 363 L HN 0.599 nan 8.230 nan 0.000 0.451 364 Y N -0.486 119.789 120.300 -0.042 0.000 2.565 364 Y HA 0.546 5.098 4.550 0.004 0.000 0.330 364 Y C -1.125 174.741 175.900 -0.057 0.000 1.150 364 Y CA -1.261 56.812 58.100 -0.046 0.000 1.055 364 Y CB 1.341 39.766 38.460 -0.058 0.000 1.337 364 Y HN -0.158 nan 8.280 nan 0.000 0.457 365 R N 3.986 123.934 120.500 -0.920 0.000 2.535 365 R HA 0.404 4.747 4.340 0.004 0.000 0.274 365 R C -2.052 173.820 176.300 -0.715 0.000 1.090 365 R CA -0.465 55.289 56.100 -0.575 0.000 0.930 365 R CB 1.433 31.590 30.300 -0.239 0.000 1.223 365 R HN 0.895 nan 8.270 nan 0.000 0.441 366 D N 1.507 121.673 120.400 -0.390 0.000 2.781 366 D HA 0.222 4.865 4.640 0.004 0.000 0.295 366 D C 0.884 177.145 176.300 -0.065 0.000 1.143 366 D CA -0.365 53.514 54.000 -0.202 0.000 1.076 366 D CB 0.117 40.858 40.800 -0.100 0.000 1.444 366 D HN 0.428 nan 8.370 nan 0.000 0.567 367 G N -1.144 107.642 108.800 -0.023 0.000 2.527 367 G HA2 -0.155 3.808 3.960 0.004 0.000 0.219 367 G HA3 -0.155 3.808 3.960 0.004 0.000 0.219 367 G C 0.616 175.526 174.900 0.016 0.000 1.117 367 G CA 1.185 46.319 45.100 0.057 0.000 0.759 367 G HN 0.674 nan 8.290 nan 0.000 0.556 368 E N -1.425 118.555 120.200 -0.366 0.000 2.676 368 E HA 0.338 4.691 4.350 0.004 0.000 0.225 368 E C 0.553 176.139 176.600 -1.691 0.000 0.944 368 E CA -0.341 55.415 56.400 -1.074 0.000 1.156 368 E CB 0.112 29.468 29.700 -0.573 0.000 1.117 368 E HN 0.541 nan 8.360 nan 0.000 0.523 369 M N -0.347 118.567 119.600 -1.143 0.000 2.603 369 M HA 0.570 5.052 4.480 0.004 0.000 0.275 369 M C -2.116 174.036 176.300 -0.246 0.000 1.226 369 M CA -1.095 53.734 55.300 -0.784 0.000 0.870 369 M CB 2.609 34.989 32.600 -0.367 0.000 1.716 369 M HN 0.041 nan 8.290 nan 0.000 0.482 370 I N 2.334 122.845 120.570 -0.098 0.000 2.569 370 I HA 0.736 4.908 4.170 0.004 0.000 0.290 370 I C -1.882 174.141 176.117 -0.156 0.000 1.088 370 I CA -0.876 60.358 61.300 -0.109 0.000 1.047 370 I CB 2.157 40.053 38.000 -0.173 0.000 1.237 370 I HN 0.676 nan 8.210 nan 0.000 0.421 371 V N 5.579 125.439 119.914 -0.090 0.000 2.588 371 V HA 0.650 4.772 4.120 0.004 0.000 0.304 371 V C -0.063 175.989 176.094 -0.069 0.000 1.042 371 V CA -0.390 61.867 62.300 -0.073 0.000 0.877 371 V CB 1.853 33.678 31.823 0.004 0.000 0.996 371 V HN 0.831 nan 8.190 nan 0.000 0.425 372 T N 1.891 116.394 114.554 -0.086 0.000 2.901 372 T HA 0.800 5.153 4.350 0.004 0.000 0.293 372 T C -0.717 173.967 174.700 -0.026 0.000 1.084 372 T CA -0.967 61.104 62.100 -0.048 0.000 1.008 372 T CB 2.446 71.279 68.868 -0.059 0.000 1.170 372 T HN 0.589 nan 8.240 nan 0.000 0.509 373 R N 0.129 120.630 120.500 0.002 0.000 2.589 373 R HA 0.707 5.049 4.340 0.004 0.000 0.293 373 R C -0.380 175.932 176.300 0.021 0.000 0.963 373 R CA -0.749 55.355 56.100 0.006 0.000 0.905 373 R CB 1.193 31.499 30.300 0.011 0.000 1.144 373 R HN 0.686 nan 8.270 nan 0.000 0.459 374 R N 1.477 121.987 120.500 0.017 0.000 2.691 374 R HA 0.322 4.665 4.340 0.004 0.000 0.259 374 R C 0.878 177.194 176.300 0.025 0.000 1.048 374 R CA -0.834 55.283 56.100 0.027 0.000 1.086 374 R CB 0.620 30.934 30.300 0.023 0.000 1.166 374 R HN 0.442 nan 8.270 nan 0.000 0.526 375 K N 1.207 121.625 120.400 0.029 0.000 2.074 375 K HA -0.175 4.147 4.320 0.004 0.000 0.209 375 K C 1.013 177.623 176.600 0.018 0.000 1.048 375 K CA 1.958 58.259 56.287 0.025 0.000 0.926 375 K CB -0.203 32.312 32.500 0.026 0.000 0.713 375 K HN 0.719 nan 8.250 nan 0.000 0.444 376 D N -0.746 119.664 120.400 0.016 0.000 2.371 376 D HA -0.028 4.614 4.640 0.004 0.000 0.234 376 D C 1.148 177.454 176.300 0.009 0.000 1.049 376 D CA 0.990 54.997 54.000 0.012 0.000 0.907 376 D CB -0.106 40.701 40.800 0.012 0.000 0.891 376 D HN 0.352 nan 8.370 nan 0.000 0.531 377 G N 0.119 108.925 108.800 0.009 0.000 2.253 377 G HA2 -0.325 3.637 3.960 0.004 0.000 0.251 377 G HA3 -0.325 3.637 3.960 0.004 0.000 0.251 377 G C 0.524 175.424 174.900 0.001 0.000 0.998 377 G CA 0.542 45.645 45.100 0.005 0.000 0.621 377 G HN 0.870 nan 8.290 nan 0.000 0.524 378 S N 0.591 116.292 115.700 0.003 0.000 2.596 378 S HA 0.666 5.138 4.470 0.004 0.000 0.260 378 S C 0.298 174.890 174.600 -0.013 0.000 1.336 378 S CA -0.229 57.969 58.200 -0.003 0.000 0.993 378 S CB 1.278 64.481 63.200 0.005 0.000 0.923 378 S HN 0.621 nan 8.310 nan 0.000 0.567 379 I N 1.172 121.724 120.570 -0.029 0.000 2.465 379 I HA 0.576 4.749 4.170 0.004 0.000 0.291 379 I C -0.070 176.007 176.117 -0.067 0.000 1.014 379 I CA -0.622 60.651 61.300 -0.045 0.000 1.093 379 I CB 1.142 39.110 38.000 -0.054 0.000 1.267 379 I HN 0.922 nan 8.210 nan 0.000 0.431 380 A N 5.175 127.947 122.820 -0.080 0.000 2.356 380 A HA 0.922 5.245 4.320 0.004 0.000 0.310 380 A C -0.759 176.730 177.584 -0.158 0.000 1.075 380 A CA -0.489 51.478 52.037 -0.116 0.000 0.746 380 A CB 1.700 20.640 19.000 -0.100 0.000 1.221 380 A HN 0.837 nan 8.150 nan 0.000 0.443 381 A N 1.651 124.358 122.820 -0.188 0.000 2.449 381 A HA 0.747 5.069 4.320 0.004 0.000 0.302 381 A C -1.135 176.305 177.584 -0.239 0.000 1.048 381 A CA -0.479 51.435 52.037 -0.204 0.000 0.708 381 A CB 1.550 20.456 19.000 -0.158 0.000 1.274 381 A HN 1.244 nan 8.150 nan 0.000 0.410 382 V N 2.532 122.291 119.914 -0.259 0.000 2.495 382 V HA 0.613 4.735 4.120 0.004 0.000 0.298 382 V C -0.828 175.283 176.094 0.028 0.000 1.031 382 V CA -0.337 61.868 62.300 -0.158 0.000 0.871 382 V CB 1.147 32.718 31.823 -0.421 0.000 0.988 382 V HN 0.754 nan 8.190 nan 0.000 0.432 383 L N 4.397 125.665 121.223 0.076 0.000 2.354 383 L HA 0.849 5.191 4.340 0.004 0.000 0.264 383 L C -0.903 176.101 176.870 0.223 0.000 1.008 383 L CA -0.229 54.570 54.840 -0.069 0.000 0.819 383 L CB 1.981 43.946 42.059 -0.158 0.000 1.339 383 L HN 0.851 nan 8.230 nan 0.000 0.420 384 W N 0.263 121.588 121.300 0.042 0.000 3.296 384 W HA 0.554 5.216 4.660 0.004 0.000 0.314 384 W C -1.215 175.332 176.519 0.047 0.000 1.238 384 W CA -0.807 56.578 57.345 0.066 0.000 1.193 384 W CB 1.214 30.728 29.460 0.091 0.000 1.383 384 W HN 0.514 nan 8.180 nan 0.000 0.545 385 N N 3.411 122.245 118.700 0.224 0.000 2.841 385 N HA 0.227 4.969 4.740 0.004 0.000 0.257 385 N C -1.522 174.095 175.510 0.178 0.000 1.396 385 N CA -0.559 52.566 53.050 0.124 0.000 0.823 385 N CB 0.584 39.114 38.487 0.072 0.000 1.162 385 N HN 0.640 nan 8.380 nan 0.000 0.503 386 L N 3.301 124.665 121.223 0.235 0.000 2.418 386 L HA 0.296 4.638 4.340 0.004 0.000 0.274 386 L C -1.109 175.838 176.870 0.129 0.000 1.135 386 L CA 0.304 55.261 54.840 0.195 0.000 0.870 386 L CB 0.947 43.124 42.059 0.197 0.000 1.154 386 L HN 0.107 nan 8.230 nan 0.000 0.462 387 V N 7.655 127.639 119.914 0.117 0.000 2.419 387 V HA 0.246 4.369 4.120 0.004 0.000 0.287 387 V C 0.666 176.814 176.094 0.090 0.000 1.017 387 V CA -0.226 62.126 62.300 0.087 0.000 0.844 387 V CB 1.377 33.243 31.823 0.071 0.000 1.011 387 V HN 0.922 nan 8.190 nan 0.000 0.429 388 M N 2.290 121.942 119.600 0.087 0.000 2.502 388 M HA 0.195 4.677 4.480 0.004 0.000 0.243 388 M C 0.673 177.009 176.300 0.061 0.000 1.130 388 M CA 0.439 55.793 55.300 0.091 0.000 1.055 388 M CB 0.370 33.036 32.600 0.110 0.000 1.457 388 M HN 0.693 nan 8.290 nan 0.000 0.488 389 E N 1.139 121.368 120.200 0.048 0.000 2.222 389 E HA 0.365 4.717 4.350 0.004 0.000 0.272 389 E C -0.877 175.740 176.600 0.028 0.000 0.982 389 E CA -0.575 55.844 56.400 0.032 0.000 0.842 389 E CB 1.147 30.862 29.700 0.025 0.000 1.144 389 E HN 0.096 nan 8.360 nan 0.000 0.397 390 K N 0.297 120.707 120.400 0.017 0.000 2.258 390 K HA 0.526 4.849 4.320 0.004 0.000 0.264 390 K C 0.328 176.937 176.600 0.015 0.000 1.007 390 K CA 0.319 56.615 56.287 0.015 0.000 0.941 390 K CB 0.600 33.102 32.500 0.003 0.000 0.966 390 K HN 0.841 nan 8.250 nan 0.000 0.480 391 G N 1.302 110.112 108.800 0.016 0.000 2.392 391 G HA2 -0.077 3.885 3.960 0.004 0.000 0.677 391 G HA3 -0.077 3.885 3.960 0.004 0.000 0.677 391 G C -1.378 173.532 174.900 0.017 0.000 1.334 391 G CA -0.859 44.248 45.100 0.013 0.000 0.961 391 G HN 0.502 nan 8.290 nan 0.000 0.616 392 E N -1.029 119.178 120.200 0.012 0.000 2.601 392 E HA 0.779 5.131 4.350 0.004 0.000 0.250 392 E C 1.219 177.827 176.600 0.012 0.000 1.099 392 E CA 1.223 57.631 56.400 0.013 0.000 0.968 392 E CB 1.149 30.853 29.700 0.007 0.000 1.290 392 E HN 2.208 nan 8.360 nan 0.000 0.505 393 G N 0.084 108.891 108.800 0.012 0.000 2.523 393 G HA2 -0.324 3.638 3.960 0.004 0.000 0.271 393 G HA3 -0.324 3.638 3.960 0.004 0.000 0.271 393 G C -0.015 174.895 174.900 0.017 0.000 1.146 393 G CA -0.121 44.986 45.100 0.012 0.000 0.961 393 G HN 0.996 nan 8.290 nan 0.000 0.549 394 L N -0.073 121.160 121.223 0.016 0.000 3.839 394 L HA -0.209 4.133 4.340 0.004 0.000 0.416 394 L C 1.472 178.356 176.870 0.024 0.000 1.195 394 L CA 1.005 55.858 54.840 0.021 0.000 0.946 394 L CB -2.650 39.425 42.059 0.027 0.000 1.891 394 L HN 1.393 nan 8.230 nan 0.000 0.963 395 T N -2.710 111.856 114.554 0.020 0.000 2.788 395 T HA 0.465 4.818 4.350 0.004 0.000 0.287 395 T C 0.017 174.723 174.700 0.010 0.000 1.007 395 T CA -0.592 61.520 62.100 0.020 0.000 1.005 395 T CB 2.552 71.431 68.868 0.018 0.000 1.012 395 T HN 0.268 nan 8.240 nan 0.000 0.530 396 K N 0.507 120.909 120.400 0.004 0.000 2.507 396 K HA 0.252 4.574 4.320 0.004 0.000 0.251 396 K C -0.931 175.656 176.600 -0.022 0.000 0.943 396 K CA -0.445 55.835 56.287 -0.012 0.000 0.794 396 K CB 1.637 34.125 32.500 -0.021 0.000 1.188 396 K HN 0.693 nan 8.250 nan 0.000 0.428 397 E N 2.732 122.917 120.200 -0.026 0.000 2.227 397 E HA 0.279 4.631 4.350 0.004 0.000 0.282 397 E C -1.037 175.534 176.600 -0.048 0.000 1.015 397 E CA -0.667 55.714 56.400 -0.032 0.000 0.823 397 E CB 1.948 31.632 29.700 -0.026 0.000 1.081 397 E HN 0.224 nan 8.360 nan 0.000 0.396 398 V N 4.317 124.197 119.914 -0.058 0.000 2.525 398 V HA 0.164 4.287 4.120 0.004 0.000 0.299 398 V C -0.507 175.542 176.094 -0.074 0.000 1.034 398 V CA -0.985 61.269 62.300 -0.076 0.000 0.863 398 V CB 1.779 33.544 31.823 -0.098 0.000 0.999 398 V HN 0.541 nan 8.190 nan 0.000 0.423 399 Q N 4.432 124.185 119.800 -0.078 0.000 2.314 399 Q HA 0.611 4.953 4.340 0.004 0.000 0.259 399 Q C -1.261 174.682 176.000 -0.095 0.000 0.951 399 Q CA -0.723 55.036 55.803 -0.072 0.000 0.909 399 Q CB 2.594 31.294 28.738 -0.062 0.000 1.236 399 Q HN 0.452 nan 8.270 nan 0.000 0.444 400 L N 2.512 123.683 121.223 -0.087 0.000 2.341 400 L HA 0.458 4.801 4.340 0.004 0.000 0.278 400 L C -0.713 176.115 176.870 -0.070 0.000 1.005 400 L CA -0.735 54.039 54.840 -0.110 0.000 0.818 400 L CB 2.218 44.206 42.059 -0.118 0.000 1.259 400 L HN 0.353 nan 8.230 nan 0.000 0.418 401 V N 5.980 125.845 119.914 -0.083 0.000 2.304 401 V HA 0.472 4.594 4.120 0.004 0.000 0.278 401 V C -0.164 175.896 176.094 -0.057 0.000 1.018 401 V CA -0.401 61.882 62.300 -0.029 0.000 0.814 401 V CB 1.259 33.069 31.823 -0.022 0.000 1.021 401 V HN 0.498 nan 8.190 nan 0.000 0.440 402 I N 7.895 128.433 120.570 -0.053 0.000 2.378 402 I HA 0.443 4.615 4.170 0.004 0.000 0.291 402 I C -2.234 173.854 176.117 -0.049 0.000 0.992 402 I CA -2.058 59.203 61.300 -0.065 0.000 1.154 402 I CB 2.617 40.568 38.000 -0.081 0.000 1.315 402 I HN 0.394 nan 8.210 nan 0.000 0.448 403 P HA 0.157 nan 4.420 nan 0.000 0.281 403 P C -0.818 176.464 177.300 -0.031 0.000 1.252 403 P CA -0.163 62.921 63.100 -0.027 0.000 0.778 403 P CB 1.490 33.178 31.700 -0.020 0.000 0.895 404 V N 3.225 123.120 119.914 -0.031 0.000 2.443 404 V HA 0.116 4.239 4.120 0.004 0.000 0.293 404 V C 1.458 177.539 176.094 -0.021 0.000 1.021 404 V CA -0.026 62.255 62.300 -0.032 0.000 0.848 404 V CB 1.398 33.193 31.823 -0.047 0.000 0.998 404 V HN 0.596 nan 8.190 nan 0.000 0.424 405 S N 3.112 118.803 115.700 -0.015 0.000 2.660 405 S HA 0.026 4.498 4.470 0.004 0.000 0.228 405 S C 1.260 175.855 174.600 -0.008 0.000 0.966 405 S CA 1.175 59.370 58.200 -0.009 0.000 0.940 405 S CB 0.075 63.272 63.200 -0.006 0.000 0.773 405 S HN 0.840 nan 8.310 nan 0.000 0.535 406 E N -0.673 119.520 120.200 -0.011 0.000 2.364 406 E HA 0.199 4.551 4.350 0.004 0.000 0.203 406 E C 1.127 177.722 176.600 -0.008 0.000 0.888 406 E CA 0.546 56.941 56.400 -0.008 0.000 0.989 406 E CB 0.513 30.210 29.700 -0.006 0.000 0.985 406 E HN 0.347 nan 8.360 nan 0.000 0.499 407 S N -1.282 114.410 115.700 -0.014 0.000 1.247 407 S HA -0.187 4.286 4.470 0.004 0.000 0.252 407 S C -0.339 174.251 174.600 -0.016 0.000 0.585 407 S CA 0.610 58.802 58.200 -0.013 0.000 1.010 407 S CB -1.599 61.596 63.200 -0.007 0.000 0.982 407 S HN 0.488 nan 8.310 nan 0.000 0.491 408 A N 1.264 124.078 122.820 -0.010 0.000 2.365 408 A HA 0.831 5.154 4.320 0.004 0.000 0.318 408 A C -0.745 176.842 177.584 0.005 0.000 1.091 408 A CA 0.085 52.118 52.037 -0.007 0.000 0.763 408 A CB 2.276 21.276 19.000 0.001 0.000 1.248 408 A HN 1.164 nan 8.150 nan 0.000 0.442 409 V N 1.944 121.861 119.914 0.006 0.000 2.760 409 V HA 0.511 4.633 4.120 0.004 0.000 0.309 409 V C -1.530 174.602 176.094 0.065 0.000 1.077 409 V CA -0.443 61.869 62.300 0.020 0.000 0.910 409 V CB 1.833 33.636 31.823 -0.033 0.000 1.008 409 V HN 0.851 nan 8.190 nan 0.000 0.424 410 F N 6.857 126.774 119.950 -0.056 0.000 2.391 410 F HA 0.652 5.181 4.527 0.004 0.000 0.359 410 F C -0.192 175.568 175.800 -0.067 0.000 1.122 410 F CA -0.583 57.382 58.000 -0.058 0.000 1.120 410 F CB 0.752 39.722 39.000 -0.050 0.000 1.142 410 F HN 0.331 nan 8.300 nan 0.000 0.483 411 I N 6.639 126.794 120.570 -0.691 0.000 2.336 411 I HA 0.327 4.499 4.170 0.004 0.000 0.292 411 I C -0.461 175.156 176.117 -0.833 0.000 0.991 411 I CA -0.733 60.221 61.300 -0.576 0.000 1.227 411 I CB 1.456 39.246 38.000 -0.350 0.000 1.366 411 I HN 0.499 nan 8.210 nan 0.000 0.466 412 K N 7.075 127.139 120.400 -0.559 0.000 2.323 412 K HA 0.539 4.861 4.320 0.004 0.000 0.259 412 K C -0.890 175.538 176.600 -0.287 0.000 0.947 412 K CA -0.785 55.261 56.287 -0.402 0.000 0.819 412 K CB 1.632 34.028 32.500 -0.174 0.000 1.109 412 K HN 0.583 nan 8.250 nan 0.000 0.429 413 R N 3.637 123.973 120.500 -0.273 0.000 2.476 413 R HA 0.223 4.566 4.340 0.004 0.000 0.305 413 R C -1.166 174.981 176.300 -0.254 0.000 0.965 413 R CA -0.440 55.505 56.100 -0.259 0.000 0.867 413 R CB 1.389 31.551 30.300 -0.230 0.000 1.176 413 R HN 0.608 nan 8.270 nan 0.000 0.447 414 Q N 4.394 124.016 119.800 -0.296 0.000 2.312 414 Q HA 0.468 4.810 4.340 0.004 0.000 0.263 414 Q C -0.801 175.141 176.000 -0.098 0.000 0.995 414 Q CA -0.923 54.749 55.803 -0.218 0.000 0.853 414 Q CB 2.595 31.174 28.738 -0.265 0.000 1.300 414 Q HN 0.663 nan 8.270 nan 0.000 0.448 415 I N -0.051 120.573 120.570 0.090 0.000 2.647 415 I HA 0.698 4.870 4.170 0.004 0.000 0.295 415 I C -1.294 174.986 176.117 0.270 0.000 1.078 415 I CA -1.015 60.411 61.300 0.210 0.000 1.048 415 I CB 2.125 40.210 38.000 0.142 0.000 1.239 415 I HN 0.372 nan 8.210 nan 0.000 0.421 416 V N 3.892 123.973 119.914 0.278 0.000 2.569 416 V HA 0.791 4.913 4.120 0.004 0.000 0.301 416 V C -1.097 175.110 176.094 0.187 0.000 1.044 416 V CA -0.101 62.305 62.300 0.177 0.000 0.874 416 V CB 0.817 32.666 31.823 0.043 0.000 1.002 416 V HN 1.132 nan 8.190 nan 0.000 0.424 417 N N 2.667 121.470 118.700 0.173 0.000 3.587 417 N HA 0.403 5.145 4.740 0.004 0.000 0.339 417 N C 0.513 176.083 175.510 0.101 0.000 1.636 417 N CA -0.484 52.650 53.050 0.139 0.000 0.788 417 N CB 0.351 38.925 38.487 0.146 0.000 2.205 417 N HN 0.300 nan 8.380 nan 0.000 0.600 418 E N -0.569 119.677 120.200 0.076 0.000 2.333 418 E HA -0.124 4.229 4.350 0.004 0.000 0.198 418 E C 0.793 177.392 176.600 -0.001 0.000 1.007 418 E CA 1.282 57.719 56.400 0.063 0.000 0.845 418 E CB -0.006 29.729 29.700 0.059 0.000 0.766 418 E HN 0.546 nan 8.360 nan 0.000 0.507 419 Q N -1.339 118.412 119.800 -0.081 0.000 2.387 419 Q HA 0.146 4.489 4.340 0.004 0.000 0.208 419 Q C -0.114 175.692 176.000 -0.323 0.000 0.935 419 Q CA 0.535 56.164 55.803 -0.291 0.000 0.891 419 Q CB 0.534 28.960 28.738 -0.520 0.000 1.007 419 Q HN 0.205 nan 8.270 nan 0.000 0.548 420 Y N -1.214 119.107 120.300 0.034 0.000 2.487 420 Y HA 0.478 5.030 4.550 0.004 0.000 0.337 420 Y C 1.039 176.962 175.900 0.039 0.000 1.076 420 Y CA -0.746 57.373 58.100 0.031 0.000 1.115 420 Y CB 2.019 40.515 38.460 0.061 0.000 1.235 420 Y HN 0.234 nan 8.280 nan 0.000 0.468 421 G N 2.261 111.182 108.800 0.201 0.000 2.273 421 G HA2 -0.368 3.594 3.960 0.004 0.000 0.280 421 G HA3 -0.368 3.594 3.960 0.004 0.000 0.280 421 G C -0.432 174.525 174.900 0.095 0.000 1.047 421 G CA 0.579 45.717 45.100 0.064 0.000 0.869 421 G HN 0.783 nan 8.290 nan 0.000 0.502 422 N N -0.923 117.844 118.700 0.111 0.000 2.640 422 N HA 0.577 5.319 4.740 0.004 0.000 0.262 422 N C 1.172 176.731 175.510 0.082 0.000 1.174 422 N CA 0.203 53.312 53.050 0.098 0.000 0.791 422 N CB 0.346 38.894 38.487 0.103 0.000 1.279 422 N HN 0.323 nan 8.380 nan 0.000 0.535 423 A N 2.140 124.996 122.820 0.059 0.000 2.014 423 A HA -0.096 4.226 4.320 0.004 0.000 0.218 423 A C 1.750 179.314 177.584 -0.032 0.000 1.163 423 A CA 0.582 52.664 52.037 0.075 0.000 0.652 423 A CB -0.612 18.526 19.000 0.229 0.000 0.808 423 A HN 0.886 nan 8.150 nan 0.000 0.449 424 W N 0.929 121.914 121.300 -0.525 0.000 2.355 424 W HA -0.182 4.481 4.660 0.004 0.000 0.309 424 W C 2.340 178.834 176.519 -0.043 0.000 1.206 424 W CA 1.969 58.995 57.345 -0.532 0.000 1.284 424 W CB -0.260 28.836 29.460 -0.606 0.000 1.145 424 W HN 0.314 nan 8.180 nan 0.000 0.502 425 R N 0.031 120.553 120.500 0.036 0.000 2.112 425 R HA -0.237 4.106 4.340 0.004 0.000 0.242 425 R C 1.894 178.124 176.300 -0.116 0.000 1.137 425 R CA 2.817 58.852 56.100 -0.110 0.000 0.944 425 R CB -0.911 29.387 30.300 -0.005 0.000 0.857 425 R HN 0.197 nan 8.270 nan 0.000 0.435 426 V N -0.332 119.574 119.914 -0.013 0.000 2.427 426 V HA -0.224 3.899 4.120 0.004 0.000 0.248 426 V C 1.897 178.021 176.094 0.050 0.000 1.051 426 V CA 1.776 64.084 62.300 0.013 0.000 1.048 426 V CB -0.722 31.138 31.823 0.062 0.000 0.666 426 V HN 0.596 nan 8.190 nan 0.000 0.456 427 W N 1.489 122.740 121.300 -0.081 0.000 2.350 427 W HA -0.197 4.466 4.660 0.004 0.000 0.289 427 W C 2.283 178.732 176.519 -0.117 0.000 1.215 427 W CA 1.742 59.072 57.345 -0.025 0.000 1.236 427 W CB -0.108 29.431 29.460 0.133 0.000 1.130 427 W HN 0.098 nan 8.180 nan 0.000 0.541 428 K N -0.019 120.188 120.400 -0.320 0.000 2.057 428 K HA -0.210 4.113 4.320 0.004 0.000 0.207 428 K C 2.156 178.530 176.600 -0.377 0.000 1.049 428 K CA 2.055 58.020 56.287 -0.537 0.000 0.931 428 K CB -0.420 31.770 32.500 -0.517 0.000 0.714 428 K HN 0.261 nan 8.250 nan 0.000 0.440 429 Q N -0.101 119.554 119.800 -0.241 0.000 2.226 429 Q HA -0.080 4.262 4.340 0.004 0.000 0.204 429 Q C 1.768 177.672 176.000 -0.161 0.000 0.975 429 Q CA 1.143 56.844 55.803 -0.171 0.000 0.866 429 Q CB -0.019 28.653 28.738 -0.110 0.000 0.915 429 Q HN 0.356 nan 8.270 nan 0.000 0.440 430 M N -1.053 118.438 119.600 -0.181 0.000 2.619 430 M HA 0.050 4.532 4.480 0.004 0.000 0.251 430 M C 0.678 176.850 176.300 -0.214 0.000 1.106 430 M CA 0.803 56.011 55.300 -0.155 0.000 1.086 430 M CB 0.518 33.057 32.600 -0.101 0.000 1.465 430 M HN 0.391 nan 8.290 nan 0.000 0.506 431 G N 1.355 109.971 108.800 -0.307 0.000 2.164 431 G HA2 -0.241 3.722 3.960 0.004 0.000 0.212 431 G HA3 -0.241 3.722 3.960 0.004 0.000 0.212 431 G C -0.024 174.608 174.900 -0.446 0.000 1.031 431 G CA -0.265 44.652 45.100 -0.305 0.000 0.730 431 G HN 0.476 nan 8.290 nan 0.000 0.501 432 R N -1.506 118.503 120.500 -0.819 0.000 3.158 432 R HA -0.162 4.181 4.340 0.004 0.000 0.244 432 R C -2.022 173.921 176.300 -0.595 0.000 0.900 432 R CA 0.814 56.085 56.100 -1.381 0.000 0.618 432 R CB -1.384 28.247 30.300 -1.115 0.000 1.061 432 R HN 0.526 nan 8.270 nan 0.000 0.471 433 P HA -0.058 nan 4.420 nan 0.000 0.267 433 P C 0.260 177.633 177.300 0.121 0.000 1.209 433 P CA 0.297 63.369 63.100 -0.047 0.000 0.763 433 P CB 0.623 32.335 31.700 0.020 0.000 0.816 434 R N 2.040 122.444 120.500 -0.159 0.000 2.062 434 R HA -0.009 4.333 4.340 0.004 0.000 0.231 434 R C 0.346 176.295 176.300 -0.585 0.000 1.136 434 R CA 1.412 57.192 56.100 -0.533 0.000 0.948 434 R CB -0.220 29.297 30.300 -1.305 0.000 0.845 434 R HN 0.445 nan 8.270 nan 0.000 0.430 435 F N 1.822 121.844 119.950 0.120 0.000 2.449 435 F HA 0.351 4.880 4.527 0.004 0.000 0.344 435 F C -1.991 173.855 175.800 0.076 0.000 1.180 435 F CA -3.322 54.728 58.000 0.084 0.000 1.209 435 F CB 0.241 39.280 39.000 0.065 0.000 1.440 435 F HN -0.110 nan 8.300 nan 0.000 0.526 436 P HA 0.194 nan 4.420 nan 0.000 0.272 436 P C 0.195 177.553 177.300 0.097 0.000 1.230 436 P CA -0.218 62.943 63.100 0.100 0.000 0.788 436 P CB 1.086 32.821 31.700 0.058 0.000 0.949 437 S N 1.375 117.123 115.700 0.080 0.000 2.606 437 S HA 0.148 4.620 4.470 0.004 0.000 0.257 437 S C 1.308 175.951 174.600 0.071 0.000 1.327 437 S CA -0.407 57.840 58.200 0.078 0.000 0.984 437 S CB 0.626 63.862 63.200 0.060 0.000 0.941 437 S HN 0.369 nan 8.310 nan 0.000 0.576 438 R N 0.159 120.706 120.500 0.078 0.000 2.092 438 R HA -0.082 4.260 4.340 0.004 0.000 0.231 438 R C 2.505 178.843 176.300 0.062 0.000 1.119 438 R CA 1.511 57.661 56.100 0.084 0.000 0.970 438 R CB -0.432 29.916 30.300 0.079 0.000 0.864 438 R HN 0.634 nan 8.270 nan 0.000 0.440 439 Q N 0.272 120.103 119.800 0.052 0.000 2.050 439 Q HA -0.068 4.274 4.340 0.004 0.000 0.202 439 Q C 2.111 178.137 176.000 0.044 0.000 0.980 439 Q CA 1.964 57.794 55.803 0.045 0.000 0.840 439 Q CB -0.400 28.361 28.738 0.039 0.000 0.898 439 Q HN 0.348 nan 8.270 nan 0.000 0.424 440 A N -0.048 122.798 122.820 0.043 0.000 1.902 440 A HA -0.139 4.184 4.320 0.004 0.000 0.217 440 A C 2.342 179.952 177.584 0.044 0.000 1.181 440 A CA 1.488 53.553 52.037 0.048 0.000 0.623 440 A CB -0.838 18.194 19.000 0.053 0.000 0.818 440 A HN 0.224 nan 8.150 nan 0.000 0.443 441 V N 0.321 120.241 119.914 0.010 0.000 2.332 441 V HA -0.223 3.900 4.120 0.004 0.000 0.248 441 V C 2.591 178.700 176.094 0.025 0.000 1.055 441 V CA 2.208 64.488 62.300 -0.033 0.000 1.038 441 V CB -0.669 31.088 31.823 -0.110 0.000 0.651 441 V HN 0.510 nan 8.190 nan 0.000 0.450 442 E N -0.170 120.058 120.200 0.045 0.000 2.106 442 E HA -0.152 4.201 4.350 0.004 0.000 0.192 442 E C 2.342 178.976 176.600 0.057 0.000 0.984 442 E CA 1.620 58.052 56.400 0.053 0.000 0.806 442 E CB -0.694 29.038 29.700 0.052 0.000 0.750 442 E HN 0.555 nan 8.360 nan 0.000 0.458 443 T N 1.729 116.318 114.554 0.058 0.000 2.788 443 T HA -0.068 4.285 4.350 0.004 0.000 0.268 443 T C 2.001 176.750 174.700 0.082 0.000 1.044 443 T CA 0.718 62.856 62.100 0.064 0.000 1.139 443 T CB -0.145 68.758 68.868 0.058 0.000 0.867 443 T HN 0.101 nan 8.240 nan 0.000 0.454 444 L N 0.301 121.580 121.223 0.094 0.000 2.201 444 L HA 0.007 4.349 4.340 0.004 0.000 0.212 444 L C 2.805 179.746 176.870 0.118 0.000 1.105 444 L CA 1.008 55.927 54.840 0.131 0.000 0.775 444 L CB -0.431 41.730 42.059 0.171 0.000 0.913 444 L HN 0.161 nan 8.230 nan 0.000 0.440 445 R N 0.087 120.637 120.500 0.084 0.000 2.062 445 R HA -0.176 4.166 4.340 0.004 0.000 0.229 445 R C 2.324 178.675 176.300 0.085 0.000 1.128 445 R CA 1.366 57.510 56.100 0.073 0.000 0.960 445 R CB -0.123 30.209 30.300 0.053 0.000 0.855 445 R HN 0.333 nan 8.270 nan 0.000 0.432 446 Q N -0.221 119.627 119.800 0.081 0.000 2.112 446 Q HA -0.173 4.169 4.340 0.004 0.000 0.206 446 Q C 1.963 178.021 176.000 0.098 0.000 0.987 446 Q CA 1.879 57.732 55.803 0.083 0.000 0.858 446 Q CB 0.050 28.831 28.738 0.072 0.000 0.905 446 Q HN 0.239 nan 8.270 nan 0.000 0.420 447 V N -0.193 119.784 119.914 0.104 0.000 2.951 447 V HA -0.066 4.057 4.120 0.004 0.000 0.255 447 V C 1.761 177.932 176.094 0.129 0.000 1.088 447 V CA 1.246 63.615 62.300 0.115 0.000 1.109 447 V CB -0.055 31.830 31.823 0.102 0.000 0.724 447 V HN 0.417 nan 8.190 nan 0.000 0.471 448 A N -1.034 121.868 122.820 0.136 0.000 2.167 448 A HA 0.024 4.346 4.320 0.004 0.000 0.214 448 A C 1.164 178.856 177.584 0.179 0.000 1.151 448 A CA 0.324 52.462 52.037 0.168 0.000 0.735 448 A CB -0.184 18.922 19.000 0.176 0.000 0.802 448 A HN 0.530 nan 8.150 nan 0.000 0.467 449 Q N 0.445 120.330 119.800 0.141 0.000 2.373 449 Q HA 0.288 4.631 4.340 0.004 0.000 0.255 449 Q C -2.512 173.511 176.000 0.037 0.000 0.980 449 Q CA -2.237 53.644 55.803 0.130 0.000 0.882 449 Q CB -0.296 28.520 28.738 0.130 0.000 1.249 449 Q HN 0.187 nan 8.270 nan 0.000 0.438 450 P HA -0.009 nan 4.420 nan 0.000 0.269 450 P C -0.451 176.902 177.300 0.088 0.000 1.215 450 P CA 0.039 63.151 63.100 0.019 0.000 0.780 450 P CB 0.406 32.197 31.700 0.152 0.000 0.898 451 H N 1.360 120.391 119.070 -0.064 0.000 2.646 451 H HA 0.298 4.856 4.556 0.004 0.000 0.325 451 H C -0.952 174.284 175.328 -0.152 0.000 1.075 451 H CA -0.571 55.331 56.048 -0.243 0.000 1.421 451 H CB 0.557 29.910 29.762 -0.680 0.000 1.461 451 H HN 0.059 nan 8.280 nan 0.000 0.525 452 V N 7.375 127.070 119.914 -0.366 0.000 2.495 452 V HA 0.294 4.416 4.120 0.004 0.000 0.298 452 V C -0.099 175.724 176.094 -0.451 0.000 1.031 452 V CA -0.588 61.524 62.300 -0.313 0.000 0.871 452 V CB 1.523 33.279 31.823 -0.112 0.000 0.988 452 V HN 0.792 nan 8.190 nan 0.000 0.432 453 M N 4.050 123.421 119.600 -0.380 0.000 2.464 453 M HA 0.641 5.124 4.480 0.004 0.000 0.308 453 M C -0.425 175.731 176.300 -0.239 0.000 1.127 453 M CA -0.377 54.745 55.300 -0.296 0.000 0.913 453 M CB 2.734 35.154 32.600 -0.300 0.000 1.689 453 M HN 0.783 nan 8.290 nan 0.000 0.445 454 T N -0.582 113.856 114.554 -0.193 0.000 2.876 454 T HA 0.813 5.165 4.350 0.004 0.000 0.289 454 T C -1.053 173.516 174.700 -0.219 0.000 1.014 454 T CA -0.929 61.007 62.100 -0.273 0.000 0.986 454 T CB 1.893 70.701 68.868 -0.101 0.000 1.021 454 T HN 0.761 nan 8.240 nan 0.000 0.458 455 E N 1.387 121.396 120.200 -0.317 0.000 2.383 455 E HA 0.470 4.822 4.350 0.004 0.000 0.275 455 E C -1.114 175.388 176.600 -0.163 0.000 0.918 455 E CA -1.132 55.162 56.400 -0.177 0.000 0.764 455 E CB 2.048 31.662 29.700 -0.143 0.000 1.252 455 E HN 0.692 nan 8.360 nan 0.000 0.449 456 Q N 1.486 121.271 119.800 -0.025 0.000 2.222 456 Q HA 0.473 4.815 4.340 0.004 0.000 0.252 456 Q C -1.020 174.961 176.000 -0.032 0.000 0.926 456 Q CA -0.795 55.019 55.803 0.018 0.000 0.899 456 Q CB 1.356 30.134 28.738 0.067 0.000 1.250 456 Q HN 0.572 nan 8.270 nan 0.000 0.441 457 R N 1.813 122.291 120.500 -0.037 0.000 2.563 457 R HA 0.334 4.676 4.340 0.004 0.000 0.262 457 R C -1.933 174.332 176.300 -0.059 0.000 1.128 457 R CA -0.539 55.524 56.100 -0.061 0.000 0.969 457 R CB 1.312 31.553 30.300 -0.098 0.000 1.251 457 R HN 0.641 nan 8.270 nan 0.000 0.442 458 R N 2.657 123.123 120.500 -0.057 0.000 2.428 458 R HA 0.651 4.994 4.340 0.004 0.000 0.294 458 R C -0.487 175.764 176.300 -0.082 0.000 1.000 458 R CA -0.161 55.908 56.100 -0.052 0.000 0.960 458 R CB 1.480 31.762 30.300 -0.030 0.000 1.076 458 R HN 0.789 nan 8.270 nan 0.000 0.475 459 A N 1.520 124.296 122.820 -0.074 0.000 2.483 459 A HA 0.072 4.394 4.320 0.004 0.000 0.238 459 A C 0.341 177.896 177.584 -0.049 0.000 1.070 459 A CA 0.163 52.147 52.037 -0.088 0.000 0.770 459 A CB 0.222 19.188 19.000 -0.056 0.000 1.008 459 A HN 0.787 nan 8.150 nan 0.000 0.497 460 T N 0.208 114.745 114.554 -0.028 0.000 3.315 460 T HA 0.447 4.799 4.350 0.004 0.000 0.275 460 T C -0.468 174.270 174.700 0.064 0.000 1.598 460 T CA -0.014 62.122 62.100 0.060 0.000 1.368 460 T CB -0.847 68.126 68.868 0.175 0.000 1.079 460 T HN 0.698 nan 8.240 nan 0.000 0.703 461 D N 1.187 121.601 120.400 0.024 0.000 4.288 461 D HA -0.114 4.529 4.640 0.004 0.000 0.248 461 D C 1.115 177.424 176.300 0.016 0.000 1.054 461 D CA 1.003 55.014 54.000 0.017 0.000 1.179 461 D CB -1.343 39.468 40.800 0.018 0.000 0.859 461 D HN 1.125 nan 8.370 nan 0.000 0.402 462 G N -0.489 108.312 108.800 0.002 0.000 2.189 462 G HA2 -0.262 3.700 3.960 0.004 0.000 0.267 462 G HA3 -0.262 3.700 3.960 0.004 0.000 0.267 462 G C 0.246 175.142 174.900 -0.006 0.000 0.975 462 G CA 0.574 45.672 45.100 -0.003 0.000 0.644 462 G HN 0.763 nan 8.290 nan 0.000 0.537 463 V N -0.120 119.791 119.914 -0.006 0.000 3.012 463 V HA 0.743 4.865 4.120 0.004 0.000 0.307 463 V C -0.478 175.548 176.094 -0.114 0.000 1.166 463 V CA -0.833 61.463 62.300 -0.007 0.000 0.974 463 V CB 2.300 34.171 31.823 0.080 0.000 1.040 463 V HN 0.277 nan 8.190 nan 0.000 0.428 464 I N 3.209 123.678 120.570 -0.169 0.000 2.569 464 I HA 0.541 4.713 4.170 0.004 0.000 0.296 464 I C -1.052 174.886 176.117 -0.299 0.000 1.028 464 I CA -0.497 60.577 61.300 -0.376 0.000 1.082 464 I CB 1.987 39.847 38.000 -0.234 0.000 1.264 464 I HN 0.672 nan 8.210 nan 0.000 0.429 465 H N 7.273 126.306 119.070 -0.062 0.000 2.673 465 H HA 0.411 4.970 4.556 0.004 0.000 0.293 465 H C -1.016 174.269 175.328 -0.072 0.000 1.065 465 H CA -0.747 55.260 56.048 -0.068 0.000 1.236 465 H CB 0.345 30.072 29.762 -0.058 0.000 1.389 465 H HN 0.294 nan 8.280 nan 0.000 0.481 466 L N 2.158 123.364 121.223 -0.029 0.000 2.265 466 L HA 0.230 4.572 4.340 0.004 0.000 0.288 466 L C 0.753 177.599 176.870 -0.039 0.000 1.058 466 L CA -0.460 54.347 54.840 -0.056 0.000 0.809 466 L CB 1.336 43.341 42.059 -0.090 0.000 1.179 466 L HN 0.414 nan 8.230 nan 0.000 0.429 467 S N 4.963 120.643 115.700 -0.033 0.000 2.420 467 S HA 0.611 5.083 4.470 0.004 0.000 0.313 467 S C -0.410 174.164 174.600 -0.044 0.000 1.079 467 S CA -0.512 57.667 58.200 -0.034 0.000 1.104 467 S CB 0.043 63.230 63.200 -0.021 0.000 0.969 467 S HN 0.425 nan 8.310 nan 0.000 0.471 468 I N 4.484 125.024 120.570 -0.051 0.000 2.493 468 I HA 0.498 4.671 4.170 0.004 0.000 0.298 468 I C -0.725 175.370 176.117 -0.036 0.000 0.998 468 I CA -0.998 60.272 61.300 -0.051 0.000 1.137 468 I CB 2.166 40.126 38.000 -0.068 0.000 1.310 468 I HN 0.250 nan 8.210 nan 0.000 0.445 469 V N 6.741 126.642 119.914 -0.021 0.000 2.409 469 V HA 0.416 4.539 4.120 0.004 0.000 0.291 469 V C -0.228 175.872 176.094 0.009 0.000 1.020 469 V CA -0.548 61.749 62.300 -0.006 0.000 0.848 469 V CB 1.646 33.472 31.823 0.005 0.000 0.990 469 V HN 0.437 nan 8.190 nan 0.000 0.430 470 L N 4.416 125.646 121.223 0.010 0.000 2.282 470 L HA 0.551 4.894 4.340 0.004 0.000 0.288 470 L C 0.652 177.550 176.870 0.047 0.000 1.033 470 L CA -0.079 54.782 54.840 0.034 0.000 0.807 470 L CB 1.615 43.688 42.059 0.024 0.000 1.209 470 L HN 0.661 nan 8.230 nan 0.000 0.423 471 S N 1.686 117.427 115.700 0.069 0.000 2.641 471 S HA 0.195 4.668 4.470 0.004 0.000 0.261 471 S C -0.017 174.626 174.600 0.071 0.000 1.257 471 S CA -0.889 57.350 58.200 0.065 0.000 0.983 471 S CB 0.643 63.885 63.200 0.070 0.000 0.990 471 S HN 0.511 nan 8.310 nan 0.000 0.572 472 K N 1.308 121.746 120.400 0.063 0.000 2.453 472 K HA -0.052 4.270 4.320 0.004 0.000 0.280 472 K C -0.250 176.405 176.600 0.092 0.000 1.045 472 K CA 0.292 56.621 56.287 0.070 0.000 1.059 472 K CB -0.282 32.252 32.500 0.058 0.000 0.901 472 K HN 0.557 nan 8.250 nan 0.000 0.475 473 N N 2.037 120.803 118.700 0.110 0.000 2.725 473 N HA -0.218 4.524 4.740 0.004 0.000 0.249 473 N C -0.687 174.914 175.510 0.152 0.000 1.103 473 N CA 1.124 54.255 53.050 0.135 0.000 0.707 473 N CB -0.864 37.693 38.487 0.115 0.000 1.043 473 N HN 0.778 nan 8.380 nan 0.000 0.553 474 E N 0.387 120.683 120.200 0.159 0.000 2.331 474 E HA 0.377 4.729 4.350 0.004 0.000 0.272 474 E C -0.487 176.258 176.600 0.242 0.000 1.036 474 E CA -0.461 56.048 56.400 0.182 0.000 0.864 474 E CB 0.938 30.733 29.700 0.158 0.000 1.035 474 E HN 0.027 nan 8.360 nan 0.000 0.408 475 V N 3.529 123.607 119.914 0.272 0.000 2.555 475 V HA 0.484 4.606 4.120 0.004 0.000 0.302 475 V C -0.024 176.330 176.094 0.432 0.000 1.038 475 V CA -0.592 61.926 62.300 0.364 0.000 0.887 475 V CB 1.757 33.776 31.823 0.325 0.000 0.991 475 V HN 0.807 nan 8.190 nan 0.000 0.434 476 T N 4.757 119.531 114.554 0.367 0.000 2.923 476 T HA 0.547 4.899 4.350 0.004 0.000 0.311 476 T C -1.736 172.893 174.700 -0.118 0.000 1.183 476 T CA -0.441 61.750 62.100 0.152 0.000 1.020 476 T CB 1.535 70.430 68.868 0.044 0.000 1.165 476 T HN 0.579 nan 8.240 nan 0.000 0.482 477 L N 5.528 126.391 121.223 -0.600 0.000 2.307 477 L HA 0.684 5.027 4.340 0.004 0.000 0.284 477 L C -1.188 175.438 176.870 -0.406 0.000 1.023 477 L CA -0.972 53.497 54.840 -0.619 0.000 0.810 477 L CB 1.163 42.560 42.059 -1.103 0.000 1.231 477 L HN 0.720 nan 8.230 nan 0.000 0.423 478 I N 4.337 124.736 120.570 -0.285 0.000 2.439 478 I HA 0.300 4.472 4.170 0.004 0.000 0.285 478 I C -0.566 175.432 176.117 -0.198 0.000 1.021 478 I CA -0.496 60.664 61.300 -0.233 0.000 1.091 478 I CB 2.020 39.905 38.000 -0.192 0.000 1.242 478 I HN 0.566 nan 8.210 nan 0.000 0.439 479 E N 6.930 127.020 120.200 -0.184 0.000 2.191 479 E HA 0.614 4.967 4.350 0.004 0.000 0.278 479 E C -0.892 175.636 176.600 -0.120 0.000 0.972 479 E CA -0.601 55.724 56.400 -0.126 0.000 0.804 479 E CB 2.606 32.257 29.700 -0.082 0.000 1.110 479 E HN 0.450 nan 8.360 nan 0.000 0.394 480 I N 2.713 123.235 120.570 -0.080 0.000 2.448 480 I HA 0.260 4.433 4.170 0.004 0.000 0.281 480 I C -0.412 175.698 176.117 -0.011 0.000 1.027 480 I CA -0.354 60.905 61.300 -0.068 0.000 1.111 480 I CB 1.307 39.257 38.000 -0.083 0.000 1.236 480 I HN 0.424 nan 8.210 nan 0.000 0.452 481 E N 4.041 124.270 120.200 0.049 0.000 2.281 481 E HA 0.355 4.708 4.350 0.004 0.000 0.262 481 E C -0.766 175.878 176.600 0.072 0.000 0.933 481 E CA -0.852 55.592 56.400 0.074 0.000 0.809 481 E CB 1.984 31.760 29.700 0.126 0.000 1.242 481 E HN 0.458 nan 8.360 nan 0.000 0.418 482 Q N 1.153 120.978 119.800 0.042 0.000 2.332 482 Q HA 0.187 4.529 4.340 0.004 0.000 0.263 482 Q C -1.188 174.831 176.000 0.032 0.000 0.979 482 Q CA -0.201 55.618 55.803 0.027 0.000 0.885 482 Q CB 0.726 29.471 28.738 0.011 0.000 1.218 482 Q HN 0.249 nan 8.270 nan 0.000 0.405 483 V N 5.449 125.380 119.914 0.029 0.000 2.334 483 V HA 0.340 4.462 4.120 0.004 0.000 0.281 483 V C -0.558 175.538 176.094 0.003 0.000 1.016 483 V CA -0.638 61.671 62.300 0.015 0.000 0.832 483 V CB 1.252 33.094 31.823 0.032 0.000 0.999 483 V HN 0.746 nan 8.190 nan 0.000 0.439 484 R N 2.836 123.333 120.500 -0.006 0.000 2.287 484 R HA 0.309 4.651 4.340 0.004 0.000 0.327 484 R C -0.345 175.955 176.300 -0.000 0.000 1.109 484 R CA -0.418 55.680 56.100 -0.002 0.000 1.013 484 R CB 0.306 30.603 30.300 -0.004 0.000 1.126 484 R HN 0.586 nan 8.270 nan 0.000 0.503 485 D N 2.148 122.550 120.400 0.004 0.000 2.343 485 D HA -0.015 4.627 4.640 0.004 0.000 0.255 485 D C 0.154 176.473 176.300 0.032 0.000 1.187 485 D CA 0.171 54.175 54.000 0.007 0.000 0.875 485 D CB 0.909 41.711 40.800 0.002 0.000 1.136 485 D HN 0.483 nan 8.370 nan 0.000 0.469 486 E N 1.410 121.647 120.200 0.062 0.000 2.479 486 E HA -0.006 4.347 4.350 0.004 0.000 0.193 486 E C 1.334 178.079 176.600 0.242 0.000 1.049 486 E CA 0.035 56.516 56.400 0.135 0.000 0.870 486 E CB 0.411 30.217 29.700 0.176 0.000 0.944 486 E HN 0.449 nan 8.360 nan 0.000 0.492 487 T N 0.490 115.119 114.554 0.124 0.000 2.778 487 T HA -0.209 4.144 4.350 0.004 0.000 0.269 487 T C 2.048 176.859 174.700 0.185 0.000 1.050 487 T CA 1.752 63.901 62.100 0.083 0.000 1.137 487 T CB -0.187 68.659 68.868 -0.038 0.000 0.860 487 T HN 0.286 nan 8.240 nan 0.000 0.468 488 S N 1.161 116.939 115.700 0.129 0.000 2.489 488 S HA -0.079 4.393 4.470 0.004 0.000 0.228 488 S C 2.182 176.837 174.600 0.093 0.000 0.995 488 S CA 1.176 59.431 58.200 0.091 0.000 0.934 488 S CB -0.714 62.515 63.200 0.048 0.000 0.771 488 S HN 0.679 nan 8.310 nan 0.000 0.522 489 T N -1.746 112.871 114.554 0.106 0.000 2.962 489 T HA -0.004 4.348 4.350 0.004 0.000 0.270 489 T C 0.367 175.043 174.700 -0.040 0.000 1.088 489 T CA 0.362 62.461 62.100 -0.002 0.000 1.127 489 T CB -0.887 67.929 68.868 -0.087 0.000 0.883 489 T HN 0.450 nan 8.240 nan 0.000 0.493 490 Y N 2.519 122.810 120.300 -0.015 0.000 2.623 490 Y HA 0.465 5.017 4.550 0.004 0.000 0.341 490 Y C 0.250 176.142 175.900 -0.012 0.000 1.292 490 Y CA -1.340 56.751 58.100 -0.016 0.000 1.840 490 Y CB -0.663 37.786 38.460 -0.019 0.000 1.865 490 Y HN -0.029 nan 8.280 nan 0.000 0.440 491 V N 1.905 121.864 119.914 0.075 0.000 2.450 491 V HA 0.249 4.372 4.120 0.004 0.000 0.281 491 V C 1.182 177.306 176.094 0.050 0.000 1.019 491 V CA 1.108 63.438 62.300 0.051 0.000 1.062 491 V CB 0.311 32.145 31.823 0.018 0.000 0.979 491 V HN 0.988 nan 8.190 nan 0.000 0.477 492 G N 4.194 113.022 108.800 0.048 0.000 2.175 492 G HA2 -0.231 3.732 3.960 0.004 0.000 0.244 492 G HA3 -0.231 3.732 3.960 0.004 0.000 0.244 492 G C 0.156 175.083 174.900 0.044 0.000 0.982 492 G CA 0.092 45.215 45.100 0.038 0.000 0.641 492 G HN 0.788 nan 8.290 nan 0.000 0.527 493 L N 1.232 122.495 121.223 0.065 0.000 2.578 493 L HA 0.458 4.801 4.340 0.004 0.000 0.279 493 L C -0.376 176.503 176.870 0.015 0.000 1.227 493 L CA 0.799 55.668 54.840 0.048 0.000 0.900 493 L CB 0.590 42.676 42.059 0.045 0.000 1.144 493 L HN 0.197 nan 8.230 nan 0.000 0.496 494 D N 3.111 123.514 120.400 0.006 0.000 2.365 494 D HA 0.135 4.778 4.640 0.004 0.000 0.235 494 D C 0.081 176.380 176.300 -0.001 0.000 1.368 494 D CA -0.439 53.562 54.000 0.003 0.000 1.001 494 D CB 1.085 41.893 40.800 0.013 0.000 1.364 494 D HN 0.529 nan 8.370 nan 0.000 0.577 495 D N 2.012 122.402 120.400 -0.016 0.000 2.263 495 D HA -0.051 4.591 4.640 0.004 0.000 0.208 495 D C 2.042 178.373 176.300 0.051 0.000 0.971 495 D CA 1.042 55.032 54.000 -0.016 0.000 0.867 495 D CB 0.050 40.821 40.800 -0.048 0.000 0.929 495 D HN 0.645 nan 8.370 nan 0.000 0.492 496 G N 0.715 109.544 108.800 0.048 0.000 2.501 496 G HA2 -0.235 3.727 3.960 0.004 0.000 0.220 496 G HA3 -0.235 3.727 3.960 0.004 0.000 0.220 496 G C 1.422 176.357 174.900 0.058 0.000 1.114 496 G CA 0.412 45.547 45.100 0.059 0.000 0.757 496 G HN 0.193 nan 8.290 nan 0.000 0.559 497 E N -0.185 120.043 120.200 0.048 0.000 2.442 497 E HA 0.110 4.463 4.350 0.004 0.000 0.195 497 E C 0.750 177.384 176.600 0.058 0.000 1.030 497 E CA -0.072 56.354 56.400 0.043 0.000 0.869 497 E CB 0.364 30.082 29.700 0.030 0.000 0.857 497 E HN 0.444 nan 8.360 nan 0.000 0.505 498 I N 1.915 122.536 120.570 0.085 0.000 2.395 498 I HA 0.026 4.198 4.170 0.004 0.000 0.289 498 I C 0.440 176.674 176.117 0.194 0.000 1.023 498 I CA -0.348 61.029 61.300 0.128 0.000 1.350 498 I CB 1.014 39.087 38.000 0.120 0.000 1.409 498 I HN -0.269 nan 8.210 nan 0.000 0.507 499 T N 4.759 119.398 114.554 0.142 0.000 2.777 499 T HA -0.086 4.267 4.350 0.004 0.000 0.273 499 T C 1.036 175.767 174.700 0.050 0.000 1.016 499 T CA 1.173 63.326 62.100 0.088 0.000 1.156 499 T CB 0.067 68.975 68.868 0.065 0.000 1.019 499 T HN 1.083 nan 8.240 nan 0.000 0.503 500 S N 1.213 116.863 115.700 -0.083 0.000 2.427 500 S HA -0.209 4.264 4.470 0.004 0.000 0.253 500 S C 0.017 174.367 174.600 -0.418 0.000 1.246 500 S CA 0.965 58.987 58.200 -0.297 0.000 1.421 500 S CB -2.207 60.722 63.200 -0.452 0.000 1.769 500 S HN 0.726 nan 8.310 nan 0.000 0.620 501 Y N 1.789 122.088 120.300 -0.002 0.000 2.568 501 Y HA 0.817 5.369 4.550 0.004 0.000 0.327 501 Y C 1.072 176.968 175.900 -0.005 0.000 1.163 501 Y CA -0.172 57.926 58.100 -0.005 0.000 1.219 501 Y CB 1.945 40.401 38.460 -0.007 0.000 1.308 501 Y HN 0.321 nan 8.280 nan 0.000 0.503 502 S N 0.000 115.800 115.700 0.166 0.000 2.498 502 S HA 0.000 4.472 4.470 0.004 0.000 0.327 502 S CA 0.000 58.249 58.200 0.082 0.000 1.107 502 S CB 0.000 63.230 63.200 0.049 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517