REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bfg_1_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 TWLFEVWNAP NLVNFWKDAN KQEYFKLYEV TARAVKSVDP HLQVGGPAIC DATA SEQUENCE GGSDEWITDF LHFCAERRVP VDFVSRHAYT SKAPHKKTFE YYYQELEPPE DATA SEQUENCE DMLEQFKTVR ALIRQSPFPH LPLHITEYNT SYSPINPVHD TALNAAYIAR DATA SEQUENCE ILSEGGDYVD SFSYWTFSDV FEEMDVPKAL FHGGFGLVAL HSIPKPTFHA DATA SEQUENCE FTFFNALGDE LLYRDGEMIV TRRKDGSIAA VLWNLVMEKG EGLTKEVQLV DATA SEQUENCE IPVSESAVFI KRQIVNEQYG NAWRVWKQMG RPRFPSRQAV ETLRQVAQPH DATA SEQUENCE VMTEQRRATD GVIHLSIVLS KNEVTLIEIE QVRDETSTYV GLDDGEITSY DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.855 174.900 -0.076 0.000 0.946 2 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 3 V N 1.324 121.192 119.914 -0.077 0.000 2.461 3 V HA 0.545 4.665 4.120 -0.000 0.000 0.275 3 V C 0.139 176.152 176.094 -0.135 0.000 1.047 3 V CA -0.490 61.752 62.300 -0.097 0.000 0.955 3 V CB 1.372 33.147 31.823 -0.080 0.000 0.988 3 V HN 0.599 nan 8.190 nan 0.000 0.471 4 V N 5.308 125.106 119.914 -0.193 0.000 2.444 4 V HA 0.398 4.518 4.120 -0.000 0.000 0.294 4 V C -0.049 175.864 176.094 -0.301 0.000 1.022 4 V CA -0.790 61.305 62.300 -0.341 0.000 0.850 4 V CB 1.751 33.257 31.823 -0.528 0.000 0.992 4 V HN 0.855 nan 8.190 nan 0.000 0.426 5 N N 3.668 122.208 118.700 -0.267 0.000 2.527 5 N HA 0.314 5.054 4.740 -0.000 0.000 0.236 5 N C -0.577 174.818 175.510 -0.193 0.000 0.999 5 N CA -0.295 52.650 53.050 -0.174 0.000 0.935 5 N CB 2.151 40.581 38.487 -0.095 0.000 1.132 5 N HN 0.392 nan 8.380 nan 0.000 0.511 6 V N 4.427 124.231 119.914 -0.184 0.000 2.479 6 V HA 0.124 4.244 4.120 -0.000 0.000 0.281 6 V C -1.801 174.271 176.094 -0.038 0.000 1.031 6 V CA -1.195 61.035 62.300 -0.116 0.000 1.038 6 V CB 0.572 32.336 31.823 -0.098 0.000 0.981 6 V HN 0.445 nan 8.190 nan 0.000 0.478 7 P HA 0.114 nan 4.420 nan 0.000 0.267 7 P C 0.763 178.069 177.300 0.010 0.000 1.200 7 P CA 0.164 63.275 63.100 0.017 0.000 0.772 7 P CB 0.574 32.300 31.700 0.043 0.000 0.855 8 S N 0.300 116.003 115.700 0.005 0.000 2.402 8 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 8 S C 0.657 175.264 174.600 0.012 0.000 1.021 8 S CA 1.130 59.332 58.200 0.003 0.000 0.974 8 S CB -0.471 62.729 63.200 0.001 0.000 0.800 8 S HN 0.548 nan 8.310 nan 0.000 0.484 9 N N 0.475 119.186 118.700 0.019 0.000 2.238 9 N HA 0.471 5.211 4.740 -0.000 0.000 0.302 9 N C -0.442 175.087 175.510 0.032 0.000 1.072 9 N CA -0.289 52.775 53.050 0.024 0.000 0.792 9 N CB 1.955 40.454 38.487 0.020 0.000 1.425 9 N HN 0.202 nan 8.380 nan 0.000 0.478 10 G N 0.061 108.882 108.800 0.036 0.000 2.410 10 G HA2 0.308 4.268 3.960 -0.000 0.000 0.330 10 G HA3 0.308 4.268 3.960 -0.000 0.000 0.330 10 G C 0.684 175.607 174.900 0.039 0.000 1.142 10 G CA -0.160 44.966 45.100 0.043 0.000 0.902 10 G HN 0.415 nan 8.290 nan 0.000 0.491 11 R N -0.294 120.229 120.500 0.038 0.000 2.175 11 R HA 0.128 4.468 4.340 -0.000 0.000 0.202 11 R C 0.755 177.078 176.300 0.039 0.000 1.018 11 R CA 0.599 56.720 56.100 0.034 0.000 1.029 11 R CB 0.072 30.390 30.300 0.029 0.000 0.959 11 R HN 0.580 nan 8.270 nan 0.000 0.480 12 E N 1.362 121.591 120.200 0.047 0.000 2.283 12 E HA 0.202 4.551 4.350 -0.000 0.000 0.271 12 E C -0.605 176.044 176.600 0.083 0.000 1.031 12 E CA -0.631 55.804 56.400 0.058 0.000 0.868 12 E CB 1.069 30.805 29.700 0.059 0.000 1.094 12 E HN -0.043 nan 8.360 nan 0.000 0.401 13 K N 1.324 121.778 120.400 0.091 0.000 2.130 13 K HA 0.311 4.631 4.320 -0.000 0.000 0.268 13 K C -0.264 176.449 176.600 0.188 0.000 0.983 13 K CA -0.830 55.531 56.287 0.123 0.000 0.893 13 K CB 0.790 33.342 32.500 0.086 0.000 1.066 13 K HN 0.400 nan 8.250 nan 0.000 0.450 14 F N 3.287 123.287 119.950 0.083 0.000 2.444 14 F HA 0.164 4.691 4.527 -0.000 0.000 0.360 14 F C 0.335 176.240 175.800 0.174 0.000 1.106 14 F CA -0.437 57.636 58.000 0.121 0.000 1.170 14 F CB 0.442 39.512 39.000 0.117 0.000 1.113 14 F HN 0.296 nan 8.300 nan 0.000 0.521 15 K N 5.538 125.728 120.400 -0.350 0.000 2.168 15 K HA 0.171 4.491 4.320 -0.000 0.000 0.258 15 K C 0.644 177.000 176.600 -0.406 0.000 1.010 15 K CA -0.676 55.451 56.287 -0.267 0.000 0.929 15 K CB 0.765 33.194 32.500 -0.119 0.000 0.998 15 K HN 0.541 nan 8.250 nan 0.000 0.479 16 K N 1.807 122.104 120.400 -0.172 0.000 2.437 16 K HA 0.013 4.333 4.320 -0.000 0.000 0.198 16 K C 0.536 176.958 176.600 -0.296 0.000 1.024 16 K CA 0.122 56.268 56.287 -0.234 0.000 1.148 16 K CB -0.035 32.363 32.500 -0.170 0.000 0.860 16 K HN 0.459 nan 8.250 nan 0.000 0.515 17 N N 1.505 120.156 118.700 -0.081 0.000 2.132 17 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 17 N C 1.517 176.972 175.510 -0.093 0.000 1.015 17 N CA 1.450 54.520 53.050 0.033 0.000 0.864 17 N CB -0.325 38.301 38.487 0.232 0.000 1.006 17 N HN 0.516 nan 8.380 nan 0.000 0.430 18 W N 1.975 123.170 121.300 -0.174 0.000 2.364 18 W HA -0.095 4.565 4.660 -0.000 0.000 0.281 18 W C 0.714 177.091 176.519 -0.236 0.000 1.219 18 W CA 1.020 58.019 57.345 -0.577 0.000 1.220 18 W CB -0.529 28.845 29.460 -0.144 0.000 1.127 18 W HN 0.236 nan 8.180 nan 0.000 0.556 19 K N -0.558 119.340 120.400 -0.838 0.000 2.478 19 K HA 0.072 4.392 4.320 -0.000 0.000 0.205 19 K C 1.267 177.759 176.600 -0.180 0.000 1.033 19 K CA -0.548 55.374 56.287 -0.607 0.000 1.091 19 K CB -0.973 30.574 32.500 -1.589 0.000 0.844 19 K HN -0.047 nan 8.250 nan 0.000 0.507 20 F N 1.636 121.446 119.950 -0.232 0.000 2.095 20 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 20 F C 0.709 176.549 175.800 0.068 0.000 1.104 20 F CA 0.865 58.821 58.000 -0.075 0.000 1.232 20 F CB 0.163 39.117 39.000 -0.076 0.000 0.987 20 F HN 0.252 nan 8.300 nan 0.000 0.475 21 C N 0.068 119.418 119.300 0.085 0.000 2.994 21 C HA 0.743 5.203 4.460 -0.000 0.000 0.305 21 C C -0.850 173.975 174.990 -0.274 0.000 1.251 21 C CA -0.775 58.191 59.018 -0.087 0.000 1.478 21 C CB 0.827 28.570 27.740 0.005 0.000 1.922 21 C HN 0.146 nan 8.230 nan 0.000 0.472 22 V N 3.194 122.756 119.914 -0.587 0.000 3.102 22 V HA 0.921 5.041 4.120 -0.000 0.000 0.312 22 V C 0.502 176.335 176.094 -0.436 0.000 1.135 22 V CA 0.555 62.385 62.300 -0.784 0.000 1.022 22 V CB 2.177 32.917 31.823 -1.806 0.000 1.056 22 V HN 1.309 nan 8.190 nan 0.000 0.436 23 G N 1.146 109.765 108.800 -0.302 0.000 2.528 23 G HA2 0.594 4.554 3.960 -0.000 0.000 0.289 23 G HA3 0.594 4.554 3.960 -0.000 0.000 0.289 23 G C -0.446 174.286 174.900 -0.278 0.000 1.192 23 G CA 0.247 45.224 45.100 -0.204 0.000 0.921 23 G HN 1.077 nan 8.290 nan 0.000 0.512 24 T N -1.655 112.673 114.554 -0.377 0.000 2.889 24 T HA 0.595 4.945 4.350 -0.000 0.000 0.315 24 T C 0.615 175.115 174.700 -0.334 0.000 1.291 24 T CA 0.368 62.360 62.100 -0.179 0.000 1.028 24 T CB 1.023 69.965 68.868 0.123 0.000 1.235 24 T HN 1.061 nan 8.240 nan 0.000 0.491 25 G N 1.901 110.671 108.800 -0.051 0.000 2.647 25 G HA2 0.399 4.359 3.960 -0.000 0.000 0.271 25 G HA3 0.399 4.359 3.960 -0.000 0.000 0.271 25 G C 0.177 175.004 174.900 -0.122 0.000 1.300 25 G CA -0.601 44.366 45.100 -0.222 0.000 0.997 25 G HN 1.063 nan 8.290 nan 0.000 0.533 26 R N -0.550 119.776 120.500 -0.290 0.000 2.694 26 R HA 0.129 4.469 4.340 -0.000 0.000 0.268 26 R C 1.052 177.215 176.300 -0.228 0.000 1.061 26 R CA -0.658 55.282 56.100 -0.267 0.000 1.133 26 R CB 0.414 30.244 30.300 -0.783 0.000 1.020 26 R HN 0.335 nan 8.270 nan 0.000 0.475 27 L N 2.220 123.352 121.223 -0.152 0.000 2.127 27 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 27 L C 2.388 179.085 176.870 -0.289 0.000 1.089 27 L CA 2.055 56.803 54.840 -0.153 0.000 0.757 27 L CB -1.154 40.862 42.059 -0.071 0.000 0.899 27 L HN 1.079 nan 8.230 nan 0.000 0.434 28 G N 0.136 108.755 108.800 -0.301 0.000 2.448 28 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 28 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 28 G C 1.656 176.316 174.900 -0.400 0.000 1.127 28 G CA 0.241 45.139 45.100 -0.337 0.000 0.766 28 G HN 0.298 nan 8.290 nan 0.000 0.552 29 L N 0.573 121.562 121.223 -0.391 0.000 2.362 29 L HA 0.040 4.380 4.340 -0.000 0.000 0.219 29 L C 3.140 179.652 176.870 -0.597 0.000 1.134 29 L CA 0.501 55.138 54.840 -0.339 0.000 0.807 29 L CB -0.220 41.739 42.059 -0.166 0.000 0.927 29 L HN 0.308 nan 8.230 nan 0.000 0.447 30 A N 0.094 122.323 122.820 -0.984 0.000 2.172 30 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 30 A C 2.123 179.316 177.584 -0.652 0.000 1.154 30 A CA 0.830 51.999 52.037 -1.447 0.000 0.701 30 A CB -0.449 17.926 19.000 -1.042 0.000 0.789 30 A HN 0.418 nan 8.150 nan 0.000 0.465 31 L N -0.747 120.180 121.223 -0.493 0.000 2.376 31 L HA -0.074 4.266 4.340 -0.000 0.000 0.219 31 L C 1.060 177.796 176.870 -0.223 0.000 1.133 31 L CA 0.365 54.989 54.840 -0.360 0.000 0.816 31 L CB -0.343 41.426 42.059 -0.482 0.000 0.933 31 L HN 0.444 nan 8.230 nan 0.000 0.449 32 Q N 0.470 120.160 119.800 -0.184 0.000 2.286 32 Q HA 0.029 4.369 4.340 -0.000 0.000 0.257 32 Q C 0.926 176.937 176.000 0.017 0.000 0.941 32 Q CA -0.190 55.570 55.803 -0.071 0.000 0.912 32 Q CB 1.577 30.290 28.738 -0.041 0.000 1.192 32 Q HN 0.040 nan 8.270 nan 0.000 0.410 33 K N 2.444 122.851 120.400 0.011 0.000 2.089 33 K HA -0.287 4.033 4.320 -0.000 0.000 0.210 33 K C 1.431 178.093 176.600 0.103 0.000 1.048 33 K CA 1.879 58.194 56.287 0.046 0.000 0.926 33 K CB 0.248 32.759 32.500 0.018 0.000 0.714 33 K HN 0.561 nan 8.250 nan 0.000 0.448 34 E N -0.020 120.230 120.200 0.084 0.000 2.058 34 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 34 E C 1.876 178.635 176.600 0.265 0.000 0.997 34 E CA 1.652 58.133 56.400 0.135 0.000 0.801 34 E CB -0.539 29.152 29.700 -0.015 0.000 0.746 34 E HN 0.424 nan 8.360 nan 0.000 0.450 35 Y N 0.356 120.675 120.300 0.031 0.000 2.114 35 Y HA -0.249 4.301 4.550 -0.000 0.000 0.282 35 Y C 1.929 177.995 175.900 0.276 0.000 1.165 35 Y CA 1.950 60.118 58.100 0.115 0.000 1.148 35 Y CB -0.088 38.419 38.460 0.078 0.000 0.972 35 Y HN 0.062 nan 8.280 nan 0.000 0.504 36 L N -0.363 121.138 121.223 0.463 0.000 2.109 36 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 36 L C 2.040 179.033 176.870 0.204 0.000 1.086 36 L CA 1.108 56.137 54.840 0.315 0.000 0.760 36 L CB -0.628 41.548 42.059 0.196 0.000 0.910 36 L HN 0.220 nan 8.230 nan 0.000 0.437 37 D N -0.507 120.004 120.400 0.184 0.000 2.133 37 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 37 D C 2.091 178.412 176.300 0.035 0.000 0.997 37 D CA 1.409 55.456 54.000 0.077 0.000 0.840 37 D CB -0.323 40.487 40.800 0.017 0.000 0.947 37 D HN 0.451 nan 8.370 nan 0.000 0.452 38 H N -0.046 119.069 119.070 0.076 0.000 2.389 38 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 38 H C 2.401 177.903 175.328 0.290 0.000 1.081 38 H CA 0.313 56.425 56.048 0.106 0.000 1.345 38 H CB 0.164 29.895 29.762 -0.051 0.000 1.393 38 H HN 0.135 nan 8.280 nan 0.000 0.520 39 L N 0.913 122.344 121.223 0.348 0.000 2.044 39 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 39 L C 2.641 179.516 176.870 0.008 0.000 1.075 39 L CA 1.230 56.051 54.840 -0.031 0.000 0.747 39 L CB -0.201 41.732 42.059 -0.210 0.000 0.903 39 L HN 0.160 nan 8.230 nan 0.000 0.435 40 K N -0.127 120.299 120.400 0.042 0.000 2.032 40 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 40 K C 2.102 178.722 176.600 0.033 0.000 1.048 40 K CA 1.464 57.763 56.287 0.021 0.000 0.927 40 K CB -0.186 32.328 32.500 0.023 0.000 0.712 40 K HN 0.090 nan 8.250 nan 0.000 0.441 41 L N 0.804 122.053 121.223 0.043 0.000 1.990 41 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 41 L C 2.082 179.069 176.870 0.194 0.000 1.072 41 L CA 1.617 56.498 54.840 0.069 0.000 0.755 41 L CB -0.684 41.353 42.059 -0.036 0.000 0.889 41 L HN 0.069 nan 8.230 nan 0.000 0.432 42 V N -0.493 119.566 119.914 0.241 0.000 2.295 42 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 42 V C 2.630 178.763 176.094 0.066 0.000 1.049 42 V CA 1.758 64.231 62.300 0.287 0.000 1.024 42 V CB -0.589 31.462 31.823 0.380 0.000 0.648 42 V HN 0.552 nan 8.190 nan 0.000 0.447 43 Q N -0.496 119.310 119.800 0.011 0.000 2.291 43 Q HA -0.184 4.156 4.340 -0.000 0.000 0.205 43 Q C 2.109 178.075 176.000 -0.057 0.000 0.970 43 Q CA 1.251 57.016 55.803 -0.063 0.000 0.876 43 Q CB -0.160 28.528 28.738 -0.083 0.000 0.935 43 Q HN 0.715 nan 8.270 nan 0.000 0.455 44 E N -0.234 119.961 120.200 -0.008 0.000 2.170 44 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 44 E C 1.545 178.145 176.600 0.000 0.000 0.981 44 E CA 0.509 56.908 56.400 -0.001 0.000 0.830 44 E CB 0.373 30.087 29.700 0.024 0.000 0.775 44 E HN 0.041 nan 8.360 nan 0.000 0.470 45 K N -0.171 120.234 120.400 0.008 0.000 2.313 45 K HA 0.229 4.549 4.320 -0.000 0.000 0.197 45 K C 0.536 177.057 176.600 -0.132 0.000 1.061 45 K CA 0.400 56.674 56.287 -0.022 0.000 0.980 45 K CB 0.834 33.364 32.500 0.051 0.000 0.888 45 K HN 0.043 nan 8.250 nan 0.000 0.502 46 I N 0.335 120.767 120.570 -0.229 0.000 2.447 46 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 46 I C 0.079 175.902 176.117 -0.490 0.000 1.023 46 I CA -0.874 60.195 61.300 -0.385 0.000 1.083 46 I CB 2.211 39.835 38.000 -0.626 0.000 1.245 46 I HN -0.074 nan 8.210 nan 0.000 0.434 47 G N 6.383 114.915 108.800 -0.447 0.000 3.058 47 G HA2 0.464 4.424 3.960 -0.000 0.000 0.316 47 G HA3 0.464 4.424 3.960 -0.000 0.000 0.316 47 G C -0.369 174.267 174.900 -0.441 0.000 0.951 47 G CA -0.248 44.635 45.100 -0.361 0.000 1.535 47 G HN 0.350 nan 8.290 nan 0.000 0.500 48 F N 0.139 119.926 119.950 -0.273 0.000 2.459 48 F HA 0.279 4.806 4.527 -0.000 0.000 0.346 48 F C 1.798 177.362 175.800 -0.393 0.000 1.128 48 F CA -0.356 57.444 58.000 -0.333 0.000 1.268 48 F CB 1.402 40.205 39.000 -0.328 0.000 1.161 48 F HN 0.283 nan 8.300 nan 0.000 0.583 49 R N 0.715 121.068 120.500 -0.245 0.000 2.189 49 R HA 0.115 4.455 4.340 -0.000 0.000 0.203 49 R C -0.838 174.934 176.300 -0.880 0.000 1.012 49 R CA 0.570 56.355 56.100 -0.524 0.000 1.015 49 R CB 0.176 30.178 30.300 -0.498 0.000 0.938 49 R HN 0.506 nan 8.270 nan 0.000 0.472 50 Y N -0.599 119.381 120.300 -0.534 0.000 2.545 50 Y HA 0.489 5.039 4.550 -0.000 0.000 0.348 50 Y C -0.709 174.896 175.900 -0.491 0.000 1.002 50 Y CA -1.102 56.676 58.100 -0.537 0.000 1.039 50 Y CB 2.061 40.188 38.460 -0.555 0.000 1.271 50 Y HN -0.168 nan 8.280 nan 0.000 0.467 51 I N 3.112 123.452 120.570 -0.384 0.000 2.533 51 I HA 0.543 4.713 4.170 -0.000 0.000 0.290 51 I C -1.312 174.634 176.117 -0.286 0.000 1.056 51 I CA -0.804 60.213 61.300 -0.472 0.000 1.057 51 I CB 1.055 38.564 38.000 -0.820 0.000 1.240 51 I HN 0.565 nan 8.210 nan 0.000 0.423 52 R N 5.996 126.365 120.500 -0.219 0.000 2.483 52 R HA 0.700 5.040 4.340 -0.000 0.000 0.303 52 R C -1.222 175.058 176.300 -0.034 0.000 0.987 52 R CA -0.424 55.595 56.100 -0.136 0.000 0.881 52 R CB 1.641 31.771 30.300 -0.283 0.000 1.177 52 R HN 0.876 nan 8.270 nan 0.000 0.451 53 G N 2.080 110.873 108.800 -0.011 0.000 2.866 53 G HA2 0.428 4.388 3.960 -0.000 0.000 0.289 53 G HA3 0.428 4.388 3.960 -0.000 0.000 0.289 53 G C -1.191 173.708 174.900 -0.002 0.000 1.396 53 G CA -0.421 44.699 45.100 0.034 0.000 0.848 53 G HN 0.536 nan 8.290 nan 0.000 0.515 54 H N -1.329 117.864 119.070 0.205 0.000 2.508 54 H HA 0.530 5.086 4.556 -0.000 0.000 0.344 54 H C 1.146 176.492 175.328 0.029 0.000 1.192 54 H CA 0.562 56.670 56.048 0.101 0.000 1.290 54 H CB 1.549 31.585 29.762 0.457 0.000 1.571 54 H HN 1.336 nan 8.280 nan 0.000 0.555 55 G N 0.749 109.626 108.800 0.128 0.000 2.157 55 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.239 55 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.239 55 G C 1.128 176.103 174.900 0.124 0.000 0.982 55 G CA 0.496 45.693 45.100 0.163 0.000 0.650 55 G HN 0.555 nan 8.290 nan 0.000 0.527 56 L N 0.150 121.448 121.223 0.125 0.000 2.081 56 L HA 0.126 4.466 4.340 -0.000 0.000 0.212 56 L C 2.186 179.197 176.870 0.236 0.000 1.080 56 L CA 2.660 57.606 54.840 0.177 0.000 0.754 56 L CB -0.253 41.933 42.059 0.212 0.000 0.893 56 L HN 0.425 nan 8.230 nan 0.000 0.433 57 L N -1.313 120.074 121.223 0.273 0.000 2.640 57 L HA 0.208 4.548 4.340 -0.000 0.000 0.230 57 L C 0.999 178.082 176.870 0.356 0.000 1.123 57 L CA -0.364 54.668 54.840 0.320 0.000 0.900 57 L CB -0.131 42.160 42.059 0.388 0.000 1.146 57 L HN 0.037 nan 8.230 nan 0.000 0.484 58 S N -0.095 115.816 115.700 0.352 0.000 2.614 58 S HA 0.043 4.513 4.470 -0.000 0.000 0.265 58 S C 0.717 175.498 174.600 0.302 0.000 1.303 58 S CA -0.499 57.947 58.200 0.410 0.000 1.000 58 S CB 0.984 64.531 63.200 0.578 0.000 0.935 58 S HN 0.178 nan 8.310 nan 0.000 0.551 59 D N 0.955 121.532 120.400 0.295 0.000 2.347 59 D HA -0.067 4.573 4.640 -0.000 0.000 0.213 59 D C 1.489 177.901 176.300 0.186 0.000 0.985 59 D CA 0.409 54.547 54.000 0.230 0.000 0.879 59 D CB -0.106 40.823 40.800 0.214 0.000 0.919 59 D HN 0.649 nan 8.370 nan 0.000 0.526 60 D N 0.708 121.209 120.400 0.169 0.000 2.144 60 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 60 D C 1.965 178.395 176.300 0.216 0.000 0.978 60 D CA 0.533 54.615 54.000 0.136 0.000 0.833 60 D CB -0.424 40.391 40.800 0.025 0.000 0.961 60 D HN 0.052 nan 8.370 nan 0.000 0.470 61 V N 0.387 120.409 119.914 0.180 0.000 2.719 61 V HA 0.087 4.207 4.120 -0.000 0.000 0.252 61 V C 1.979 178.231 176.094 0.265 0.000 1.065 61 V CA 1.340 63.794 62.300 0.257 0.000 1.086 61 V CB -0.696 31.216 31.823 0.149 0.000 0.700 61 V HN 0.621 nan 8.190 nan 0.000 0.467 62 G N -0.263 108.650 108.800 0.190 0.000 2.137 62 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.237 62 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.237 62 G C 0.634 175.569 174.900 0.059 0.000 1.002 62 G CA 0.559 45.729 45.100 0.116 0.000 0.702 62 G HN 0.447 nan 8.290 nan 0.000 0.515 63 I N -1.199 119.426 120.570 0.092 0.000 2.142 63 I HA -0.016 4.154 4.170 -0.000 0.000 0.240 63 I C 1.489 177.633 176.117 0.046 0.000 1.078 63 I CA 1.103 62.401 61.300 -0.003 0.000 1.343 63 I CB -0.098 37.953 38.000 0.084 0.000 1.046 63 I HN 0.323 nan 8.210 nan 0.000 0.405 64 Y N 2.985 123.327 120.300 0.071 0.000 2.341 64 Y HA 0.435 4.985 4.550 -0.000 0.000 0.340 64 Y C -0.038 175.908 175.900 0.077 0.000 0.997 64 Y CA -0.670 57.487 58.100 0.095 0.000 1.149 64 Y CB 0.272 38.836 38.460 0.172 0.000 1.171 64 Y HN -0.037 nan 8.280 nan 0.000 0.494 65 R N 4.192 124.347 120.500 -0.575 0.000 2.837 65 R HA 0.440 4.780 4.340 -0.000 0.000 0.271 65 R C -1.354 174.556 176.300 -0.649 0.000 0.993 65 R CA -1.060 54.788 56.100 -0.421 0.000 0.931 65 R CB 2.110 32.343 30.300 -0.111 0.000 1.206 65 R HN 0.795 nan 8.270 nan 0.000 0.474 66 E N 0.633 120.633 120.200 -0.333 0.000 2.246 66 E HA 0.497 4.847 4.350 -0.000 0.000 0.266 66 E C -1.069 175.455 176.600 -0.127 0.000 0.880 66 E CA -1.002 55.273 56.400 -0.209 0.000 0.762 66 E CB 2.515 32.149 29.700 -0.111 0.000 1.180 66 E HN 0.198 nan 8.360 nan 0.000 0.416 67 V N 2.035 121.874 119.914 -0.125 0.000 3.112 67 V HA -0.156 3.964 4.120 -0.000 0.000 0.419 67 V C -0.640 175.390 176.094 -0.107 0.000 0.676 67 V CA 0.270 62.481 62.300 -0.148 0.000 1.923 67 V CB -0.537 31.175 31.823 -0.185 0.000 2.413 67 V HN 0.901 nan 8.190 nan 0.000 0.484 68 E N 4.783 124.926 120.200 -0.095 0.000 2.130 68 E HA 0.653 5.003 4.350 -0.000 0.000 0.284 68 E C -0.554 176.004 176.600 -0.070 0.000 1.018 68 E CA -0.565 55.794 56.400 -0.068 0.000 0.817 68 E CB 0.974 30.640 29.700 -0.055 0.000 1.078 68 E HN 0.644 nan 8.360 nan 0.000 0.396 69 I N 5.336 125.873 120.570 -0.056 0.000 2.468 69 I HA 0.149 4.319 4.170 -0.000 0.000 0.284 69 I C 0.102 176.199 176.117 -0.034 0.000 1.038 69 I CA -0.559 60.711 61.300 -0.050 0.000 1.083 69 I CB 1.465 39.435 38.000 -0.050 0.000 1.223 69 I HN 0.703 nan 8.210 nan 0.000 0.443 70 D N 4.610 124.992 120.400 -0.031 0.000 3.845 70 D HA -0.215 4.425 4.640 -0.000 0.000 0.144 70 D C 0.917 177.204 176.300 -0.022 0.000 0.889 70 D CA 2.236 56.222 54.000 -0.023 0.000 1.096 70 D CB -0.657 40.133 40.800 -0.017 0.000 0.515 70 D HN 0.790 nan 8.370 nan 0.000 0.525 71 G N 0.969 109.759 108.800 -0.017 0.000 4.547 71 G HA2 0.464 4.424 3.960 -0.000 0.000 0.301 71 G HA3 0.464 4.424 3.960 -0.000 0.000 0.301 71 G C -0.560 174.333 174.900 -0.012 0.000 1.240 71 G CA 0.132 45.223 45.100 -0.015 0.000 0.970 71 G HN 0.221 nan 8.290 nan 0.000 0.574 72 E N 0.804 120.995 120.200 -0.016 0.000 2.260 72 E HA 0.357 4.707 4.350 -0.000 0.000 0.266 72 E C -0.323 176.266 176.600 -0.019 0.000 0.887 72 E CA -0.832 55.562 56.400 -0.011 0.000 0.777 72 E CB 1.373 31.068 29.700 -0.008 0.000 1.205 72 E HN -0.013 nan 8.360 nan 0.000 0.414 73 M N 3.146 122.738 119.600 -0.013 0.000 2.146 73 M HA 0.311 4.791 4.480 -0.000 0.000 0.352 73 M C -0.460 175.829 176.300 -0.019 0.000 1.343 73 M CA 0.310 55.598 55.300 -0.020 0.000 1.115 73 M CB 0.186 32.783 32.600 -0.005 0.000 1.657 73 M HN 0.304 nan 8.290 nan 0.000 0.471 74 K N 4.309 124.680 120.400 -0.047 0.000 2.385 74 K HA 0.597 4.917 4.320 -0.000 0.000 0.248 74 K C -2.434 174.093 176.600 -0.123 0.000 0.955 74 K CA -1.630 54.625 56.287 -0.053 0.000 0.816 74 K CB 2.211 34.683 32.500 -0.046 0.000 1.250 74 K HN 0.345 nan 8.250 nan 0.000 0.434 75 P HA 0.030 nan 4.420 nan 0.000 0.271 75 P C -1.185 175.823 177.300 -0.486 0.000 1.216 75 P CA 0.045 62.919 63.100 -0.378 0.000 0.771 75 P CB 0.353 31.913 31.700 -0.233 0.000 0.864 76 F N 3.891 123.364 119.950 -0.794 0.000 2.539 76 F HA 0.428 4.955 4.527 -0.000 0.000 0.318 76 F C -1.310 174.035 175.800 -0.757 0.000 1.135 76 F CA -1.134 56.460 58.000 -0.676 0.000 0.915 76 F CB 1.324 40.077 39.000 -0.412 0.000 1.176 76 F HN 0.193 nan 8.300 nan 0.000 0.440 77 Y N 4.780 124.413 120.300 -1.112 0.000 2.353 77 Y HA 0.302 4.852 4.550 -0.000 0.000 0.340 77 Y C 0.160 175.056 175.900 -1.674 0.000 0.972 77 Y CA -0.802 56.605 58.100 -1.155 0.000 1.157 77 Y CB 0.773 38.660 38.460 -0.955 0.000 1.157 77 Y HN 0.507 nan 8.280 nan 0.000 0.495 78 N N 3.846 121.952 118.700 -0.990 0.000 2.457 78 N HA 0.213 4.953 4.740 -0.000 0.000 0.250 78 N C -0.782 174.378 175.510 -0.584 0.000 0.982 78 N CA -0.463 52.201 53.050 -0.643 0.000 0.941 78 N CB 0.351 38.758 38.487 -0.134 0.000 1.120 78 N HN 0.567 nan 8.380 nan 0.000 0.505 79 F N 0.962 120.797 119.950 -0.192 0.000 2.664 79 F HA 0.160 4.687 4.527 -0.000 0.000 0.303 79 F C 1.984 177.789 175.800 0.008 0.000 1.092 79 F CA -0.300 57.616 58.000 -0.140 0.000 1.305 79 F CB 0.462 39.173 39.000 -0.482 0.000 1.054 79 F HN 0.354 nan 8.300 nan 0.000 0.565 80 T N -0.402 114.202 114.554 0.082 0.000 2.699 80 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 80 T C 1.519 176.333 174.700 0.189 0.000 1.036 80 T CA 1.758 63.897 62.100 0.065 0.000 1.147 80 T CB -0.278 68.518 68.868 -0.119 0.000 0.862 80 T HN 0.224 nan 8.240 nan 0.000 0.446 81 Y N 0.881 121.233 120.300 0.087 0.000 2.301 81 Y HA 0.166 4.716 4.550 -0.000 0.000 0.295 81 Y C 2.140 178.075 175.900 0.058 0.000 1.119 81 Y CA -0.700 57.428 58.100 0.046 0.000 1.162 81 Y CB -0.769 37.699 38.460 0.013 0.000 1.046 81 Y HN 0.245 nan 8.280 nan 0.000 0.538 82 I N -1.543 119.209 120.570 0.304 0.000 2.830 82 I HA -0.080 4.090 4.170 -0.000 0.000 0.263 82 I C 1.486 177.776 176.117 0.287 0.000 1.230 82 I CA 0.652 62.105 61.300 0.255 0.000 1.480 82 I CB -0.892 37.346 38.000 0.397 0.000 1.095 82 I HN -0.108 nan 8.210 nan 0.000 0.455 83 D N 1.399 122.005 120.400 0.343 0.000 2.084 83 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 83 D C 2.279 178.702 176.300 0.205 0.000 0.985 83 D CA 1.157 55.357 54.000 0.333 0.000 0.826 83 D CB -0.291 40.694 40.800 0.308 0.000 0.978 83 D HN 0.313 nan 8.370 nan 0.000 0.456 84 R N 0.342 120.933 120.500 0.151 0.000 2.096 84 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 84 R C 2.335 178.601 176.300 -0.057 0.000 1.127 84 R CA 0.752 56.892 56.100 0.067 0.000 0.968 84 R CB -0.259 30.093 30.300 0.088 0.000 0.861 84 R HN 0.209 nan 8.270 nan 0.000 0.440 85 I N -0.103 120.387 120.570 -0.132 0.000 2.202 85 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 85 I C 2.211 177.961 176.117 -0.612 0.000 1.091 85 I CA 0.960 62.005 61.300 -0.424 0.000 1.368 85 I CB -0.122 37.604 38.000 -0.456 0.000 1.058 85 I HN -0.017 nan 8.210 nan 0.000 0.410 86 V N 0.539 120.244 119.914 -0.348 0.000 2.548 86 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 86 V C 1.995 177.992 176.094 -0.162 0.000 1.055 86 V CA 1.584 63.665 62.300 -0.366 0.000 1.065 86 V CB -0.695 30.956 31.823 -0.287 0.000 0.681 86 V HN 0.368 nan 8.190 nan 0.000 0.462 87 D N 0.908 121.341 120.400 0.055 0.000 2.106 87 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 87 D C 2.454 178.765 176.300 0.018 0.000 0.997 87 D CA 2.097 56.162 54.000 0.108 0.000 0.834 87 D CB -0.443 40.433 40.800 0.126 0.000 0.956 87 D HN 0.592 nan 8.370 nan 0.000 0.448 88 S N -0.146 115.530 115.700 -0.040 0.000 2.382 88 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 88 S C 2.142 176.796 174.600 0.089 0.000 1.027 88 S CA 0.662 58.862 58.200 0.000 0.000 0.991 88 S CB -0.683 62.498 63.200 -0.031 0.000 0.823 88 S HN 0.153 nan 8.310 nan 0.000 0.469 89 Y N 2.350 122.568 120.300 -0.136 0.000 2.097 89 Y HA 0.047 4.597 4.550 -0.000 0.000 0.282 89 Y C 2.474 178.243 175.900 -0.219 0.000 1.152 89 Y CA 0.334 58.305 58.100 -0.215 0.000 1.136 89 Y CB -1.133 37.133 38.460 -0.324 0.000 0.975 89 Y HN 0.255 nan 8.280 nan 0.000 0.498 90 L N -0.851 120.356 121.223 -0.026 0.000 2.191 90 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 90 L C 2.436 179.287 176.870 -0.032 0.000 1.103 90 L CA 1.087 55.888 54.840 -0.065 0.000 0.769 90 L CB -0.960 41.074 42.059 -0.042 0.000 0.908 90 L HN 0.132 nan 8.230 nan 0.000 0.438 91 A N -0.192 122.627 122.820 -0.002 0.000 2.119 91 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 91 A C 1.839 179.414 177.584 -0.016 0.000 1.152 91 A CA 0.715 52.753 52.037 0.002 0.000 0.708 91 A CB -0.211 18.800 19.000 0.019 0.000 0.805 91 A HN 0.419 nan 8.150 nan 0.000 0.460 92 L N -0.215 120.989 121.223 -0.032 0.000 2.872 92 L HA 0.170 4.510 4.340 -0.000 0.000 0.245 92 L C -0.206 176.595 176.870 -0.116 0.000 1.211 92 L CA -0.347 54.455 54.840 -0.062 0.000 1.013 92 L CB -0.307 41.717 42.059 -0.059 0.000 1.326 92 L HN 0.355 nan 8.230 nan 0.000 0.525 93 N N 1.165 119.794 118.700 -0.118 0.000 2.710 93 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 93 N C -0.170 175.188 175.510 -0.254 0.000 1.059 93 N CA 0.899 53.851 53.050 -0.162 0.000 0.720 93 N CB -0.922 37.485 38.487 -0.134 0.000 0.983 93 N HN 0.425 nan 8.380 nan 0.000 0.544 94 I N 0.131 120.519 120.570 -0.304 0.000 2.603 94 I HA 0.339 4.509 4.170 -0.000 0.000 0.300 94 I C -0.037 175.751 176.117 -0.547 0.000 1.017 94 I CA -0.760 60.265 61.300 -0.459 0.000 1.098 94 I CB 1.414 39.112 38.000 -0.504 0.000 1.279 94 I HN -0.085 nan 8.210 nan 0.000 0.437 95 R N 6.436 126.473 120.500 -0.772 0.000 2.732 95 R HA 0.497 4.837 4.340 -0.000 0.000 0.278 95 R C -2.657 173.147 176.300 -0.825 0.000 0.976 95 R CA -1.888 53.673 56.100 -0.898 0.000 0.963 95 R CB 1.524 31.117 30.300 -1.179 0.000 1.150 95 R HN 0.318 nan 8.270 nan 0.000 0.478 96 P HA 0.058 nan 4.420 nan 0.000 0.276 96 P C -0.828 176.150 177.300 -0.537 0.000 1.243 96 P CA 0.062 62.704 63.100 -0.763 0.000 0.768 96 P CB 0.213 31.285 31.700 -1.047 0.000 0.856 97 F N 4.866 124.581 119.950 -0.392 0.000 2.384 97 F HA 0.328 4.855 4.527 -0.000 0.000 0.359 97 F C 0.426 176.018 175.800 -0.347 0.000 1.143 97 F CA -1.085 56.700 58.000 -0.358 0.000 1.216 97 F CB -0.047 38.767 39.000 -0.310 0.000 1.512 97 F HN 0.163 nan 8.300 nan 0.000 0.573 98 I N 3.968 124.370 120.570 -0.281 0.000 2.754 98 I HA 0.002 4.172 4.170 -0.000 0.000 0.285 98 I C 0.148 176.208 176.117 -0.095 0.000 1.166 98 I CA 0.618 61.760 61.300 -0.264 0.000 1.417 98 I CB 0.665 38.403 38.000 -0.436 0.000 1.382 98 I HN 0.503 nan 8.210 nan 0.000 0.588 99 E N 6.872 127.021 120.200 -0.084 0.000 2.279 99 E HA 0.230 4.580 4.350 -0.000 0.000 0.252 99 E C -1.307 175.332 176.600 0.065 0.000 0.894 99 E CA -0.643 55.774 56.400 0.027 0.000 0.785 99 E CB 0.724 30.449 29.700 0.041 0.000 1.237 99 E HN 0.366 nan 8.360 nan 0.000 0.418 100 F N 3.263 123.433 119.950 0.366 0.000 2.556 100 F HA 0.362 4.889 4.527 -0.000 0.000 0.344 100 F C 1.091 177.171 175.800 0.467 0.000 1.255 100 F CA 0.281 58.529 58.000 0.412 0.000 1.091 100 F CB 0.713 40.009 39.000 0.493 0.000 1.325 100 F HN 0.457 nan 8.300 nan 0.000 0.627 101 G N 1.773 110.774 108.800 0.335 0.000 2.559 101 G HA2 0.492 4.452 3.960 -0.000 0.000 0.291 101 G HA3 0.492 4.452 3.960 -0.000 0.000 0.291 101 G C -1.366 173.472 174.900 -0.103 0.000 1.424 101 G CA -0.779 44.275 45.100 -0.077 0.000 0.786 101 G HN 0.133 nan 8.290 nan 0.000 0.485 102 F N -0.379 119.709 119.950 0.229 0.000 2.282 102 F HA 0.714 5.241 4.527 -0.000 0.000 0.289 102 F C 1.021 177.150 175.800 0.548 0.000 0.959 102 F CA -0.738 57.272 58.000 0.017 0.000 1.129 102 F CB 0.486 39.489 39.000 0.006 0.000 1.864 102 F HN 0.311 nan 8.300 nan 0.000 0.569 103 M N 2.669 122.835 119.600 0.944 0.000 2.184 103 M HA 0.282 4.762 4.480 -0.000 0.000 0.351 103 M C -2.499 174.107 176.300 0.510 0.000 1.395 103 M CA -2.626 53.106 55.300 0.719 0.000 1.117 103 M CB 0.089 33.017 32.600 0.546 0.000 1.708 103 M HN -0.015 nan 8.290 nan 0.000 0.468 104 P HA 0.006 nan 4.420 nan 0.000 0.264 104 P C 0.068 177.558 177.300 0.317 0.000 1.193 104 P CA 0.177 63.507 63.100 0.384 0.000 0.763 104 P CB 0.416 32.361 31.700 0.409 0.000 0.810 105 K N 3.679 124.245 120.400 0.276 0.000 2.089 105 K HA -0.265 4.055 4.320 -0.000 0.000 0.210 105 K C 1.756 178.477 176.600 0.202 0.000 1.048 105 K CA 2.061 58.470 56.287 0.203 0.000 0.926 105 K CB -0.481 32.115 32.500 0.160 0.000 0.714 105 K HN 0.490 nan 8.250 nan 0.000 0.448 106 A N 0.689 123.670 122.820 0.268 0.000 1.969 106 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 106 A C 1.955 179.745 177.584 0.343 0.000 1.169 106 A CA 0.927 53.131 52.037 0.279 0.000 0.635 106 A CB -0.308 18.850 19.000 0.263 0.000 0.810 106 A HN 0.396 nan 8.150 nan 0.000 0.445 107 L N -0.789 120.642 121.223 0.347 0.000 2.554 107 L HA 0.200 4.540 4.340 -0.000 0.000 0.226 107 L C 1.234 178.151 176.870 0.079 0.000 1.137 107 L CA 0.053 54.961 54.840 0.115 0.000 0.863 107 L CB -0.284 41.633 42.059 -0.237 0.000 0.985 107 L HN 0.400 nan 8.230 nan 0.000 0.451 108 A N -0.689 122.199 122.820 0.112 0.000 2.388 108 A HA 0.220 4.540 4.320 -0.000 0.000 0.257 108 A C 1.327 178.921 177.584 0.017 0.000 1.095 108 A CA 0.375 52.455 52.037 0.072 0.000 0.791 108 A CB 0.676 19.738 19.000 0.105 0.000 1.029 108 A HN 0.395 nan 8.150 nan 0.000 0.489 109 S N 1.870 117.548 115.700 -0.037 0.000 2.470 109 S HA 0.351 4.821 4.470 -0.000 0.000 0.225 109 S C 0.886 175.458 174.600 -0.047 0.000 1.006 109 S CA 0.742 58.909 58.200 -0.055 0.000 0.934 109 S CB -0.204 62.934 63.200 -0.103 0.000 0.778 109 S HN 1.595 nan 8.310 nan 0.000 0.517 110 G N -0.310 108.462 108.800 -0.046 0.000 2.788 110 G HA2 0.504 4.464 3.960 -0.000 0.000 0.293 110 G HA3 0.504 4.464 3.960 -0.000 0.000 0.293 110 G C -1.029 173.852 174.900 -0.031 0.000 1.392 110 G CA -0.342 44.729 45.100 -0.048 0.000 0.810 110 G HN 0.012 nan 8.290 nan 0.000 0.508 111 D N -0.603 119.773 120.400 -0.041 0.000 2.289 111 D HA 0.049 4.689 4.640 -0.000 0.000 0.207 111 D C 1.208 177.477 176.300 -0.052 0.000 0.966 111 D CA 0.436 54.415 54.000 -0.035 0.000 0.868 111 D CB 0.251 41.029 40.800 -0.037 0.000 0.943 111 D HN 0.341 nan 8.370 nan 0.000 0.514 112 Q N 1.147 120.902 119.800 -0.075 0.000 2.255 112 Q HA 0.077 4.417 4.340 -0.000 0.000 0.280 112 Q C -0.007 175.915 176.000 -0.129 0.000 1.068 112 Q CA 0.357 56.094 55.803 -0.110 0.000 0.911 112 Q CB 0.415 29.076 28.738 -0.129 0.000 1.157 112 Q HN 0.207 nan 8.270 nan 0.000 0.380 113 T N -0.310 114.139 114.554 -0.175 0.000 2.905 113 T HA 0.744 5.094 4.350 -0.000 0.000 0.283 113 T C -0.651 173.798 174.700 -0.418 0.000 1.031 113 T CA -0.853 61.094 62.100 -0.255 0.000 1.002 113 T CB 1.854 70.610 68.868 -0.186 0.000 1.200 113 T HN 0.393 nan 8.240 nan 0.000 0.560 114 V N 1.200 120.740 119.914 -0.624 0.000 2.891 114 V HA 0.705 4.825 4.120 -0.000 0.000 0.304 114 V C -1.526 173.996 176.094 -0.953 0.000 1.171 114 V CA -0.899 60.828 62.300 -0.956 0.000 0.943 114 V CB 0.412 31.313 31.823 -1.537 0.000 1.037 114 V HN 1.120 nan 8.190 nan 0.000 0.427 115 F N 3.841 123.484 119.950 -0.512 0.000 2.183 115 F HA -0.246 4.281 4.527 -0.000 0.000 0.318 115 F C 0.542 176.177 175.800 -0.276 0.000 1.269 115 F CA 0.655 58.380 58.000 -0.458 0.000 0.912 115 F CB -0.999 37.413 39.000 -0.981 0.000 4.135 115 F HN 0.827 nan 8.300 nan 0.000 0.137 116 Y N 2.243 122.558 120.300 0.025 0.000 2.274 116 Y HA -0.158 4.392 4.550 -0.000 0.000 0.290 116 Y C 1.813 177.795 175.900 0.137 0.000 1.145 116 Y CA 1.955 60.101 58.100 0.077 0.000 1.203 116 Y CB -0.229 38.310 38.460 0.132 0.000 0.984 116 Y HN 0.471 nan 8.280 nan 0.000 0.533 117 W N 1.183 122.487 121.300 0.006 0.000 3.353 117 W HA 0.288 4.948 4.660 -0.000 0.000 0.304 117 W C -0.252 176.270 176.519 0.004 0.000 1.273 117 W CA 0.143 57.424 57.345 -0.107 0.000 1.773 117 W CB -0.726 28.744 29.460 0.017 0.000 1.095 117 W HN 0.044 nan 8.180 nan 0.000 0.676 118 K N 0.867 121.193 120.400 -0.123 0.000 3.257 118 K HA -0.161 4.159 4.320 -0.000 0.000 0.270 118 K C 0.676 177.238 176.600 -0.064 0.000 0.984 118 K CA 0.828 57.038 56.287 -0.127 0.000 0.739 118 K CB -1.957 30.517 32.500 -0.042 0.000 1.351 118 K HN 0.359 nan 8.250 nan 0.000 0.463 119 G N 1.811 110.430 108.800 -0.302 0.000 2.254 119 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.253 119 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.253 119 G C 0.203 174.972 174.900 -0.217 0.000 1.246 119 G CA -0.314 44.692 45.100 -0.156 0.000 0.946 119 G HN 0.410 nan 8.290 nan 0.000 0.474 120 N N 1.471 120.213 118.700 0.070 0.000 2.470 120 N HA 0.078 4.818 4.740 -0.000 0.000 0.268 120 N C 0.903 176.536 175.510 0.204 0.000 1.136 120 N CA -0.221 52.880 53.050 0.084 0.000 0.961 120 N CB 1.571 40.161 38.487 0.172 0.000 1.067 120 N HN 0.360 nan 8.380 nan 0.000 0.468 121 V N 0.439 120.425 119.914 0.120 0.000 3.121 121 V HA 0.239 4.359 4.120 -0.000 0.000 0.344 121 V C 0.673 176.942 176.094 0.291 0.000 1.390 121 V CA -0.424 62.108 62.300 0.387 0.000 1.177 121 V CB -0.581 31.290 31.823 0.078 0.000 1.163 121 V HN 0.642 nan 8.190 nan 0.000 0.484 122 T N -1.109 113.515 114.554 0.118 0.000 2.934 122 T HA 0.698 5.048 4.350 -0.000 0.000 0.283 122 T C -2.774 171.808 174.700 -0.197 0.000 1.005 122 T CA -2.142 59.864 62.100 -0.157 0.000 1.041 122 T CB 1.630 70.421 68.868 -0.128 0.000 1.042 122 T HN 0.234 nan 8.240 nan 0.000 0.505 123 P HA 0.271 nan 4.420 nan 0.000 0.272 123 P C -2.490 174.609 177.300 -0.335 0.000 1.230 123 P CA -1.467 61.421 63.100 -0.353 0.000 0.788 123 P CB -0.634 30.875 31.700 -0.319 0.000 0.949 124 P HA -0.008 nan 4.420 nan 0.000 0.268 124 P C 0.538 177.628 177.300 -0.351 0.000 1.205 124 P CA 0.064 62.907 63.100 -0.428 0.000 0.771 124 P CB 0.568 31.922 31.700 -0.576 0.000 0.858 125 K N 0.858 121.164 120.400 -0.156 0.000 2.362 125 K HA -0.061 4.259 4.320 -0.000 0.000 0.200 125 K C 0.128 176.695 176.600 -0.054 0.000 1.046 125 K CA 0.989 57.229 56.287 -0.078 0.000 0.952 125 K CB 0.006 32.498 32.500 -0.013 0.000 0.753 125 K HN 0.275 nan 8.250 nan 0.000 0.466 126 D N -0.673 119.675 120.400 -0.087 0.000 2.613 126 D HA 0.088 4.728 4.640 -0.000 0.000 0.230 126 D C -0.487 175.807 176.300 -0.010 0.000 1.365 126 D CA -0.707 53.296 54.000 0.006 0.000 0.976 126 D CB 0.577 41.412 40.800 0.059 0.000 1.415 126 D HN 0.005 nan 8.370 nan 0.000 0.589 127 Y N 2.100 122.449 120.300 0.082 0.000 2.421 127 Y HA -0.091 4.459 4.550 0.000 0.000 0.292 127 Y C 2.021 178.016 175.900 0.158 0.000 1.136 127 Y CA 0.774 58.944 58.100 0.116 0.000 1.255 127 Y CB 0.135 38.635 38.460 0.067 0.000 0.991 127 Y HN 0.398 nan 8.280 nan 0.000 0.552 128 N N 0.247 119.090 118.700 0.239 0.000 2.142 128 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 128 N C 1.538 177.142 175.510 0.158 0.000 1.023 128 N CA 1.234 54.389 53.050 0.174 0.000 0.852 128 N CB -0.260 38.305 38.487 0.129 0.000 0.998 128 N HN 0.377 nan 8.380 nan 0.000 0.424 129 K N 0.015 120.509 120.400 0.156 0.000 2.097 129 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 129 K C 1.902 178.580 176.600 0.130 0.000 1.050 129 K CA 0.557 56.938 56.287 0.158 0.000 0.938 129 K CB -0.063 32.530 32.500 0.154 0.000 0.718 129 K HN 0.347 nan 8.250 nan 0.000 0.442 130 W N 2.723 123.987 121.300 -0.059 0.000 2.379 130 W HA -0.160 4.500 4.660 -0.000 0.000 0.307 130 W C 1.900 178.392 176.519 -0.044 0.000 1.200 130 W CA 1.201 58.498 57.345 -0.081 0.000 1.297 130 W CB -0.222 29.177 29.460 -0.102 0.000 1.140 130 W HN 0.022 nan 8.180 nan 0.000 0.507 131 R N 0.717 121.309 120.500 0.154 0.000 2.112 131 R HA -0.231 4.109 4.340 -0.000 0.000 0.242 131 R C 1.734 177.960 176.300 -0.123 0.000 1.137 131 R CA 2.570 58.670 56.100 -0.000 0.000 0.944 131 R CB -0.799 29.553 30.300 0.087 0.000 0.857 131 R HN 0.050 nan 8.270 nan 0.000 0.435 132 D N 0.728 121.111 120.400 -0.028 0.000 2.178 132 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 132 D C 1.930 178.146 176.300 -0.141 0.000 0.980 132 D CA 0.700 54.691 54.000 -0.015 0.000 0.842 132 D CB -0.237 40.649 40.800 0.144 0.000 0.948 132 D HN 0.298 nan 8.370 nan 0.000 0.472 133 L N 0.542 121.660 121.223 -0.175 0.000 1.989 133 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 133 L C 2.149 178.724 176.870 -0.490 0.000 1.071 133 L CA 1.078 55.727 54.840 -0.318 0.000 0.749 133 L CB -0.088 41.742 42.059 -0.382 0.000 0.890 133 L HN -0.016 nan 8.230 nan 0.000 0.431 134 I N -0.788 119.413 120.570 -0.615 0.000 2.252 134 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 134 I C 2.635 178.501 176.117 -0.418 0.000 1.102 134 I CA 1.019 61.919 61.300 -0.666 0.000 1.385 134 I CB -1.232 36.240 38.000 -0.880 0.000 1.064 134 I HN 0.096 nan 8.210 nan 0.000 0.414 135 V N 1.619 121.333 119.914 -0.333 0.000 2.231 135 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 135 V C 2.880 178.824 176.094 -0.249 0.000 1.054 135 V CA 2.126 64.284 62.300 -0.235 0.000 1.015 135 V CB -1.336 30.391 31.823 -0.160 0.000 0.638 135 V HN 0.469 nan 8.190 nan 0.000 0.444 136 A N -0.561 122.054 122.820 -0.343 0.000 1.917 136 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 136 A C 2.391 179.817 177.584 -0.264 0.000 1.182 136 A CA 2.436 54.236 52.037 -0.396 0.000 0.633 136 A CB -0.743 17.603 19.000 -1.091 0.000 0.819 136 A HN 0.354 nan 8.150 nan 0.000 0.448 137 V N -0.844 118.904 119.914 -0.277 0.000 2.323 137 V HA -0.172 3.948 4.120 -0.000 0.000 0.244 137 V C 2.572 178.363 176.094 -0.506 0.000 1.041 137 V CA 1.797 63.931 62.300 -0.275 0.000 1.025 137 V CB -0.497 31.256 31.823 -0.116 0.000 0.656 137 V HN 0.368 nan 8.190 nan 0.000 0.451 138 V N -0.283 119.500 119.914 -0.218 0.000 2.358 138 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 138 V C 2.580 178.624 176.094 -0.084 0.000 1.047 138 V CA 2.265 64.542 62.300 -0.038 0.000 1.035 138 V CB -0.615 31.174 31.823 -0.057 0.000 0.658 138 V HN 0.536 nan 8.190 nan 0.000 0.452 139 S N -0.881 114.733 115.700 -0.144 0.000 2.370 139 S HA -0.286 4.184 4.470 -0.000 0.000 0.226 139 S C 1.976 176.486 174.600 -0.149 0.000 1.033 139 S CA 2.025 60.152 58.200 -0.122 0.000 1.011 139 S CB -0.470 62.663 63.200 -0.112 0.000 0.852 139 S HN 0.814 nan 8.310 nan 0.000 0.457 140 H N 0.653 119.493 119.070 -0.383 0.000 2.353 140 H HA 0.001 4.557 4.556 -0.000 0.000 0.300 140 H C 1.684 176.869 175.328 -0.239 0.000 1.090 140 H CA 1.700 57.421 56.048 -0.544 0.000 1.327 140 H CB -0.470 28.496 29.762 -1.326 0.000 1.383 140 H HN 0.492 nan 8.280 nan 0.000 0.508 141 F N -0.390 119.462 119.950 -0.164 0.000 2.113 141 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 141 F C 2.500 178.232 175.800 -0.114 0.000 1.103 141 F CA 0.614 58.615 58.000 0.001 0.000 1.248 141 F CB -0.170 38.949 39.000 0.199 0.000 0.999 141 F HN 0.128 nan 8.300 nan 0.000 0.475 142 I N 0.522 121.125 120.570 0.056 0.000 2.151 142 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 142 I C 2.173 178.221 176.117 -0.115 0.000 1.080 142 I CA 1.658 62.922 61.300 -0.060 0.000 1.339 142 I CB -0.447 37.516 38.000 -0.062 0.000 1.039 142 I HN 0.184 nan 8.210 nan 0.000 0.409 143 E N -0.043 120.056 120.200 -0.169 0.000 2.110 143 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 143 E C 2.288 178.705 176.600 -0.304 0.000 0.988 143 E CA 1.079 57.353 56.400 -0.210 0.000 0.804 143 E CB -0.092 29.483 29.700 -0.208 0.000 0.745 143 E HN 0.360 nan 8.360 nan 0.000 0.458 144 R N -0.748 119.459 120.500 -0.488 0.000 2.140 144 R HA -0.041 4.299 4.340 -0.000 0.000 0.213 144 R C 1.141 177.002 176.300 -0.732 0.000 1.059 144 R CA 0.985 56.652 56.100 -0.722 0.000 1.000 144 R CB 0.237 29.868 30.300 -1.114 0.000 0.910 144 R HN 0.222 nan 8.270 nan 0.000 0.455 145 Y N -1.263 118.965 120.300 -0.119 0.000 2.467 145 Y HA 0.385 4.935 4.550 -0.000 0.000 0.259 145 Y C 0.718 176.541 175.900 -0.129 0.000 1.084 145 Y CA 0.135 58.174 58.100 -0.102 0.000 1.275 145 Y CB 1.388 39.779 38.460 -0.115 0.000 1.208 145 Y HN 0.243 nan 8.280 nan 0.000 0.511 146 G N 0.812 109.588 108.800 -0.039 0.000 2.663 146 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 146 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 146 G C -0.034 174.812 174.900 -0.091 0.000 1.246 146 G CA -0.268 44.796 45.100 -0.061 0.000 0.795 146 G HN 0.125 nan 8.290 nan 0.000 0.627 147 I N 0.613 121.140 120.570 -0.072 0.000 2.394 147 I HA 0.008 4.178 4.170 -0.000 0.000 0.251 147 I C 2.380 178.454 176.117 -0.071 0.000 1.136 147 I CA 2.242 63.500 61.300 -0.071 0.000 1.425 147 I CB -0.195 37.783 38.000 -0.036 0.000 1.079 147 I HN 0.640 nan 8.210 nan 0.000 0.425 148 E N 0.234 120.404 120.200 -0.050 0.000 2.077 148 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 148 E C 2.031 178.592 176.600 -0.066 0.000 0.989 148 E CA 1.387 57.768 56.400 -0.032 0.000 0.800 148 E CB -0.237 29.454 29.700 -0.014 0.000 0.746 148 E HN 0.552 nan 8.360 nan 0.000 0.452 149 E N 0.947 121.077 120.200 -0.117 0.000 2.028 149 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 149 E C 2.105 178.400 176.600 -0.507 0.000 0.988 149 E CA 0.942 57.239 56.400 -0.172 0.000 0.799 149 E CB -0.247 29.387 29.700 -0.109 0.000 0.755 149 E HN 0.009 nan 8.360 nan 0.000 0.447 150 V N 0.853 120.344 119.914 -0.705 0.000 2.626 150 V HA -0.142 3.978 4.120 -0.000 0.000 0.252 150 V C 2.381 178.303 176.094 -0.287 0.000 1.067 150 V CA 1.837 63.514 62.300 -1.038 0.000 1.081 150 V CB -0.512 30.939 31.823 -0.620 0.000 0.686 150 V HN 0.206 nan 8.190 nan 0.000 0.468 151 R N 0.505 120.950 120.500 -0.092 0.000 2.193 151 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 151 R C 2.345 178.736 176.300 0.151 0.000 1.110 151 R CA 1.735 57.889 56.100 0.090 0.000 0.988 151 R CB -0.434 29.919 30.300 0.089 0.000 0.871 151 R HN 0.754 nan 8.270 nan 0.000 0.458 152 T N -2.787 111.845 114.554 0.130 0.000 3.085 152 T HA -0.034 4.316 4.350 -0.000 0.000 0.263 152 T C 0.380 175.343 174.700 0.439 0.000 1.127 152 T CA -0.092 62.165 62.100 0.261 0.000 1.103 152 T CB -0.002 69.018 68.868 0.252 0.000 0.921 152 T HN 0.041 nan 8.240 nan 0.000 0.510 153 W N 1.240 122.577 121.300 0.063 0.000 2.129 153 W HA 0.680 5.340 4.660 -0.000 0.000 0.349 153 W C 0.058 176.385 176.519 -0.320 0.000 1.279 153 W CA -2.102 55.164 57.345 -0.132 0.000 1.306 153 W CB 0.014 29.266 29.460 -0.347 0.000 1.140 153 W HN 0.086 nan 8.180 nan 0.000 0.613 154 L N 1.231 122.142 121.223 -0.520 0.000 2.354 154 L HA 0.552 4.892 4.340 -0.000 0.000 0.269 154 L C -1.063 175.386 176.870 -0.701 0.000 1.005 154 L CA -0.794 53.635 54.840 -0.686 0.000 0.819 154 L CB 1.343 42.376 42.059 -1.709 0.000 1.311 154 L HN 0.059 nan 8.230 nan 0.000 0.423 155 F N 0.721 120.781 119.950 0.183 0.000 2.539 155 F HA 0.396 4.923 4.527 -0.000 0.000 0.328 155 F C -0.001 176.128 175.800 0.547 0.000 1.148 155 F CA -0.545 57.618 58.000 0.272 0.000 0.940 155 F CB 1.751 40.964 39.000 0.355 0.000 1.194 155 F HN 0.374 nan 8.300 nan 0.000 0.438 156 E N 2.739 123.334 120.200 0.659 0.000 2.191 156 E HA 0.629 4.979 4.350 -0.000 0.000 0.274 156 E C -1.502 175.476 176.600 0.630 0.000 0.948 156 E CA -0.750 56.081 56.400 0.718 0.000 0.802 156 E CB 1.930 32.047 29.700 0.696 0.000 1.137 156 E HN 0.412 nan 8.360 nan 0.000 0.397 157 V N 6.669 126.998 119.914 0.691 0.000 2.348 157 V HA 0.214 4.334 4.120 -0.000 0.000 0.270 157 V C 0.061 176.628 176.094 0.788 0.000 1.037 157 V CA -0.355 62.425 62.300 0.800 0.000 0.872 157 V CB -0.462 31.807 31.823 0.744 0.000 1.002 157 V HN 0.783 nan 8.190 nan 0.000 0.464 158 W N 3.731 125.298 121.300 0.446 0.000 3.078 158 W HA -0.244 4.416 4.660 0.000 0.000 0.302 158 W C -0.499 176.113 176.519 0.154 0.000 0.458 158 W CA 0.679 58.197 57.345 0.288 0.000 0.459 158 W CB -0.118 29.463 29.460 0.201 0.000 2.858 158 W HN 0.764 nan 8.180 nan 0.000 0.416 159 N N 0.527 119.159 118.700 -0.113 0.000 2.235 159 N HA 0.535 5.275 4.740 -0.000 0.000 0.293 159 N C -0.205 175.244 175.510 -0.102 0.000 1.083 159 N CA 0.476 53.479 53.050 -0.079 0.000 0.801 159 N CB 1.585 40.075 38.487 0.005 0.000 1.559 159 N HN 1.194 nan 8.380 nan 0.000 0.472 160 A N 2.966 125.626 122.820 -0.267 0.000 2.311 160 A HA -0.129 4.191 4.320 -0.000 0.000 0.284 160 A C -1.443 176.059 177.584 -0.137 0.000 1.409 160 A CA 0.591 52.449 52.037 -0.299 0.000 0.764 160 A CB -1.187 17.612 19.000 -0.336 0.000 1.095 160 A HN 0.761 nan 8.150 nan 0.000 0.369 161 P HA -0.151 nan 4.420 nan 0.000 0.228 161 P C 1.017 178.077 177.300 -0.401 0.000 1.151 161 P CA 1.286 64.209 63.100 -0.296 0.000 0.770 161 P CB -0.159 31.009 31.700 -0.886 0.000 0.786 162 N N -0.185 117.953 118.700 -0.937 0.000 2.412 162 N HA -0.019 4.721 4.740 -0.000 0.000 0.184 162 N C 0.417 175.767 175.510 -0.267 0.000 1.101 162 N CA 0.197 52.645 53.050 -1.003 0.000 0.881 162 N CB -0.549 36.975 38.487 -1.606 0.000 0.969 162 N HN 0.210 nan 8.380 nan 0.000 0.459 163 L N 0.949 122.117 121.223 -0.091 0.000 2.289 163 L HA 0.265 4.605 4.340 -0.000 0.000 0.285 163 L C 1.404 178.342 176.870 0.113 0.000 1.049 163 L CA -0.601 54.272 54.840 0.054 0.000 0.804 163 L CB 2.377 44.547 42.059 0.184 0.000 1.195 163 L HN -0.233 nan 8.230 nan 0.000 0.428 164 V N 2.793 122.734 119.914 0.045 0.000 2.720 164 V HA -0.232 3.888 4.120 -0.000 0.000 0.256 164 V C 1.975 178.027 176.094 -0.070 0.000 1.082 164 V CA 1.513 63.818 62.300 0.008 0.000 1.101 164 V CB -0.523 31.289 31.823 -0.018 0.000 0.693 164 V HN 0.774 nan 8.190 nan 0.000 0.479 165 N N -0.668 117.940 118.700 -0.153 0.000 2.331 165 N HA -0.044 4.696 4.740 -0.000 0.000 0.180 165 N C 1.452 176.574 175.510 -0.646 0.000 1.019 165 N CA 1.356 54.145 53.050 -0.436 0.000 0.881 165 N CB -0.057 38.071 38.487 -0.598 0.000 0.972 165 N HN 0.513 nan 8.380 nan 0.000 0.435 166 F N -1.884 118.018 119.950 -0.080 0.000 2.731 166 F HA 0.246 4.773 4.527 -0.000 0.000 0.298 166 F C 0.577 176.670 175.800 0.488 0.000 1.106 166 F CA -0.178 57.818 58.000 -0.007 0.000 1.329 166 F CB 0.818 39.838 39.000 0.033 0.000 1.100 166 F HN -0.021 nan 8.300 nan 0.000 0.592 167 W N 1.627 123.084 121.300 0.263 0.000 3.827 167 W HA 0.204 4.864 4.660 -0.000 0.000 0.307 167 W C -1.234 175.326 176.519 0.069 0.000 1.204 167 W CA -1.290 56.207 57.345 0.254 0.000 1.250 167 W CB 0.897 30.510 29.460 0.255 0.000 1.281 167 W HN -0.459 nan 8.180 nan 0.000 0.494 168 K N 5.351 125.472 120.400 -0.465 0.000 2.466 168 K HA -0.099 4.221 4.320 -0.000 0.000 0.278 168 K C 0.383 176.743 176.600 -0.400 0.000 1.048 168 K CA 1.509 57.533 56.287 -0.438 0.000 1.088 168 K CB 0.340 32.529 32.500 -0.517 0.000 0.884 168 K HN 0.554 nan 8.250 nan 0.000 0.478 169 D N 2.473 122.761 120.400 -0.186 0.000 3.039 169 D HA -0.258 4.382 4.640 -0.000 0.000 0.222 169 D C 0.084 176.387 176.300 0.005 0.000 1.179 169 D CA 1.186 55.128 54.000 -0.097 0.000 0.880 169 D CB -1.413 39.316 40.800 -0.119 0.000 1.115 169 D HN 0.868 nan 8.370 nan 0.000 0.416 170 A N -0.080 122.793 122.820 0.088 0.000 2.596 170 A HA -0.312 4.008 4.320 -0.000 0.000 0.300 170 A C 0.492 178.328 177.584 0.419 0.000 1.495 170 A CA 1.099 53.328 52.037 0.321 0.000 0.769 170 A CB -1.484 17.665 19.000 0.248 0.000 1.047 170 A HN 0.432 nan 8.150 nan 0.000 0.436 171 N N 0.123 118.997 118.700 0.290 0.000 2.466 171 N HA 0.127 4.867 4.740 -0.000 0.000 0.263 171 N C 1.058 176.705 175.510 0.228 0.000 1.178 171 N CA 0.545 53.688 53.050 0.155 0.000 0.983 171 N CB 0.541 38.998 38.487 -0.050 0.000 1.331 171 N HN 0.627 nan 8.380 nan 0.000 0.500 172 K N 2.147 122.465 120.400 -0.136 0.000 2.032 172 K HA -0.251 4.069 4.320 -0.000 0.000 0.218 172 K C 1.408 177.496 176.600 -0.853 0.000 1.054 172 K CA 1.774 57.522 56.287 -0.899 0.000 0.941 172 K CB 0.153 31.963 32.500 -1.151 0.000 0.720 172 K HN 0.364 nan 8.250 nan 0.000 0.449 173 Q N 0.258 119.769 119.800 -0.482 0.000 2.119 173 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 173 Q C 1.912 177.827 176.000 -0.141 0.000 0.972 173 Q CA 1.566 57.184 55.803 -0.308 0.000 0.847 173 Q CB -0.154 28.509 28.738 -0.125 0.000 0.903 173 Q HN 0.343 nan 8.270 nan 0.000 0.433 174 E N -0.871 119.333 120.200 0.006 0.000 2.072 174 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 174 E C 1.707 178.503 176.600 0.326 0.000 0.985 174 E CA 0.836 57.352 56.400 0.193 0.000 0.801 174 E CB -0.370 29.450 29.700 0.200 0.000 0.750 174 E HN 0.400 nan 8.360 nan 0.000 0.452 175 Y N -0.007 120.436 120.300 0.240 0.000 2.165 175 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 175 Y C 1.708 177.624 175.900 0.027 0.000 1.155 175 Y CA 1.783 59.794 58.100 -0.147 0.000 1.164 175 Y CB -0.506 37.851 38.460 -0.172 0.000 0.978 175 Y HN 0.121 nan 8.280 nan 0.000 0.513 176 F N 0.286 120.008 119.950 -0.380 0.000 2.186 176 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 176 F C 2.560 178.044 175.800 -0.528 0.000 1.090 176 F CA 1.063 58.618 58.000 -0.742 0.000 1.307 176 F CB -0.225 37.945 39.000 -1.382 0.000 1.019 176 F HN 0.010 nan 8.300 nan 0.000 0.489 177 K N 1.059 121.380 120.400 -0.132 0.000 2.057 177 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 177 K C 2.040 178.556 176.600 -0.141 0.000 1.049 177 K CA 1.198 57.414 56.287 -0.119 0.000 0.931 177 K CB -0.253 32.086 32.500 -0.268 0.000 0.714 177 K HN 0.237 nan 8.250 nan 0.000 0.440 178 L N 0.423 121.574 121.223 -0.119 0.000 2.156 178 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 178 L C 2.170 178.992 176.870 -0.079 0.000 1.095 178 L CA 1.315 56.121 54.840 -0.056 0.000 0.770 178 L CB -0.519 41.386 42.059 -0.256 0.000 0.914 178 L HN 0.261 nan 8.230 nan 0.000 0.439 179 Y N 0.457 120.556 120.300 -0.334 0.000 2.145 179 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 179 Y C 2.582 178.516 175.900 0.058 0.000 1.145 179 Y CA 2.253 60.240 58.100 -0.190 0.000 1.148 179 Y CB -0.139 38.148 38.460 -0.288 0.000 0.981 179 Y HN 0.440 nan 8.280 nan 0.000 0.507 180 E N -0.603 119.667 120.200 0.116 0.000 2.047 180 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 180 E C 2.148 178.745 176.600 -0.004 0.000 0.987 180 E CA 1.538 58.023 56.400 0.142 0.000 0.799 180 E CB -0.198 29.705 29.700 0.338 0.000 0.752 180 E HN 0.346 nan 8.360 nan 0.000 0.449 181 V N 1.072 121.008 119.914 0.036 0.000 2.324 181 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 181 V C 2.364 178.494 176.094 0.061 0.000 1.060 181 V CA 2.273 64.627 62.300 0.090 0.000 1.042 181 V CB -0.765 31.197 31.823 0.231 0.000 0.650 181 V HN 0.400 nan 8.190 nan 0.000 0.450 182 T N 0.075 114.654 114.554 0.041 0.000 2.812 182 T HA -0.042 4.308 4.350 -0.000 0.000 0.264 182 T C 2.071 176.653 174.700 -0.197 0.000 1.042 182 T CA 1.378 63.453 62.100 -0.041 0.000 1.140 182 T CB -0.376 68.538 68.868 0.078 0.000 0.870 182 T HN 0.559 nan 8.240 nan 0.000 0.445 183 A N 1.920 124.538 122.820 -0.338 0.000 1.902 183 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 183 A C 2.386 179.875 177.584 -0.159 0.000 1.181 183 A CA 1.154 52.995 52.037 -0.328 0.000 0.623 183 A CB -0.425 18.252 19.000 -0.540 0.000 0.818 183 A HN 0.339 nan 8.150 nan 0.000 0.443 184 R N -0.663 119.761 120.500 -0.127 0.000 2.115 184 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 184 R C 2.456 178.701 176.300 -0.092 0.000 1.100 184 R CA 0.968 57.020 56.100 -0.079 0.000 0.980 184 R CB -0.401 29.871 30.300 -0.047 0.000 0.875 184 R HN 0.526 nan 8.270 nan 0.000 0.445 185 A N 0.878 123.627 122.820 -0.117 0.000 1.858 185 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 185 A C 2.359 179.838 177.584 -0.175 0.000 1.190 185 A CA 1.392 53.338 52.037 -0.152 0.000 0.617 185 A CB -0.663 18.208 19.000 -0.215 0.000 0.827 185 A HN 0.082 nan 8.150 nan 0.000 0.443 186 V N 0.663 120.462 119.914 -0.192 0.000 2.233 186 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 186 V C 2.582 178.580 176.094 -0.160 0.000 1.050 186 V CA 2.322 64.498 62.300 -0.207 0.000 1.010 186 V CB -0.666 31.053 31.823 -0.174 0.000 0.637 186 V HN 0.436 nan 8.190 nan 0.000 0.444 187 K N 0.888 121.221 120.400 -0.111 0.000 2.103 187 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 187 K C 2.452 178.993 176.600 -0.098 0.000 1.048 187 K CA 1.817 58.051 56.287 -0.088 0.000 0.930 187 K CB -0.939 31.528 32.500 -0.056 0.000 0.716 187 K HN 0.710 nan 8.250 nan 0.000 0.444 188 S N 0.344 115.987 115.700 -0.095 0.000 2.419 188 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 188 S C 2.147 176.692 174.600 -0.093 0.000 1.016 188 S CA 1.221 59.370 58.200 -0.085 0.000 0.974 188 S CB -0.479 62.676 63.200 -0.076 0.000 0.786 188 S HN 0.010 nan 8.310 nan 0.000 0.492 189 V N 1.221 121.068 119.914 -0.111 0.000 2.535 189 V HA 0.206 4.326 4.120 -0.000 0.000 0.246 189 V C 0.560 176.588 176.094 -0.110 0.000 1.045 189 V CA 1.308 63.543 62.300 -0.109 0.000 1.058 189 V CB -0.741 31.007 31.823 -0.125 0.000 0.689 189 V HN 0.662 nan 8.190 nan 0.000 0.461 190 D N -1.545 118.779 120.400 -0.126 0.000 2.871 190 D HA 0.232 4.872 4.640 -0.000 0.000 0.209 190 D C -2.374 173.823 176.300 -0.171 0.000 1.292 190 D CA -0.954 52.956 54.000 -0.150 0.000 0.869 190 D CB 2.110 42.840 40.800 -0.116 0.000 1.663 190 D HN -0.109 nan 8.370 nan 0.000 0.557 191 P HA -0.106 nan 4.420 nan 0.000 0.226 191 P C 0.450 177.684 177.300 -0.109 0.000 1.153 191 P CA 0.840 63.814 63.100 -0.211 0.000 0.777 191 P CB 0.180 31.721 31.700 -0.265 0.000 0.794 192 H N -0.828 118.260 119.070 0.031 0.000 2.539 192 H HA 0.238 4.794 4.556 -0.000 0.000 0.269 192 H C 0.963 176.346 175.328 0.093 0.000 0.980 192 H CA -0.326 55.757 56.048 0.058 0.000 1.152 192 H CB -0.456 29.335 29.762 0.049 0.000 1.407 192 H HN 0.178 nan 8.280 nan 0.000 0.564 193 L N 2.454 123.763 121.223 0.144 0.000 2.418 193 L HA 0.050 4.390 4.340 -0.000 0.000 0.274 193 L C 0.384 177.401 176.870 0.244 0.000 1.135 193 L CA -0.164 54.783 54.840 0.179 0.000 0.870 193 L CB 0.570 42.608 42.059 -0.034 0.000 1.154 193 L HN -0.080 nan 8.230 nan 0.000 0.462 194 Q N 3.780 123.816 119.800 0.394 0.000 2.369 194 Q HA 0.204 4.544 4.340 -0.000 0.000 0.247 194 Q C -0.238 176.116 176.000 0.589 0.000 1.083 194 Q CA -0.027 56.035 55.803 0.432 0.000 0.905 194 Q CB 1.565 30.554 28.738 0.418 0.000 1.305 194 Q HN 0.450 nan 8.270 nan 0.000 0.465 195 V N 1.795 121.927 119.914 0.363 0.000 2.713 195 V HA 0.925 5.045 4.120 -0.000 0.000 0.307 195 V C 0.071 176.073 176.094 -0.154 0.000 1.052 195 V CA -0.064 62.420 62.300 0.307 0.000 0.967 195 V CB 1.718 33.660 31.823 0.198 0.000 1.019 195 V HN 0.837 nan 8.190 nan 0.000 0.459 196 G N 2.530 111.127 108.800 -0.338 0.000 2.645 196 G HA2 0.815 4.775 3.960 -0.000 0.000 0.292 196 G HA3 0.815 4.775 3.960 -0.000 0.000 0.292 196 G C -0.576 174.336 174.900 0.020 0.000 1.415 196 G CA -0.067 44.452 45.100 -0.968 0.000 0.785 196 G HN 1.455 nan 8.290 nan 0.000 0.483 197 G N -1.547 107.212 108.800 -0.070 0.000 2.494 197 G HA2 0.652 4.612 3.960 -0.000 0.000 0.308 197 G HA3 0.652 4.612 3.960 -0.000 0.000 0.308 197 G C -2.766 171.834 174.900 -0.500 0.000 1.263 197 G CA -0.011 44.976 45.100 -0.188 0.000 0.840 197 G HN 0.506 nan 8.290 nan 0.000 0.479 198 P HA 0.298 nan 4.420 nan 0.000 0.261 198 P C 0.841 177.862 177.300 -0.466 0.000 1.352 198 P CA 1.069 63.741 63.100 -0.714 0.000 0.891 198 P CB 0.822 32.133 31.700 -0.648 0.000 1.383 199 A N 0.436 123.068 122.820 -0.314 0.000 2.826 199 A HA -0.212 4.108 4.320 -0.000 0.000 0.274 199 A C 0.626 177.817 177.584 -0.656 0.000 1.443 199 A CA 0.755 52.561 52.037 -0.385 0.000 0.833 199 A CB -2.708 16.188 19.000 -0.172 0.000 1.023 199 A HN 0.542 nan 8.150 nan 0.000 0.600 200 I N -3.265 116.960 120.570 -0.575 0.000 2.882 200 I HA 0.478 4.648 4.170 -0.000 0.000 0.286 200 I C 1.152 176.960 176.117 -0.516 0.000 1.139 200 I CA -0.778 60.173 61.300 -0.581 0.000 1.379 200 I CB 0.732 38.410 38.000 -0.537 0.000 1.410 200 I HN 0.334 nan 8.210 nan 0.000 0.594 201 C N 3.789 122.891 119.300 -0.330 0.000 2.563 201 C HA 0.527 4.987 4.460 -0.000 0.000 0.358 201 C C 1.350 176.292 174.990 -0.081 0.000 1.336 201 C CA 0.276 59.244 59.018 -0.084 0.000 2.454 201 C CB 0.587 28.312 27.740 -0.024 0.000 2.448 201 C HN 1.025 nan 8.230 nan 0.000 0.670 202 G N -0.009 108.815 108.800 0.040 0.000 2.684 202 G HA2 0.429 4.389 3.960 -0.000 0.000 0.255 202 G HA3 0.429 4.389 3.960 -0.000 0.000 0.255 202 G C 0.917 175.831 174.900 0.024 0.000 1.219 202 G CA 0.479 45.609 45.100 0.051 0.000 0.901 202 G HN 2.053 nan 8.290 nan 0.000 0.548 203 G N -1.840 106.988 108.800 0.047 0.000 2.176 203 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.252 203 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.252 203 G C 0.529 175.457 174.900 0.048 0.000 1.024 203 G CA 0.927 46.059 45.100 0.052 0.000 0.755 203 G HN 1.616 nan 8.290 nan 0.000 0.507 204 S N -0.962 114.765 115.700 0.044 0.000 2.745 204 S HA 0.296 4.766 4.470 -0.000 0.000 0.232 204 S C 0.736 175.449 174.600 0.189 0.000 0.804 204 S CA 0.327 58.586 58.200 0.099 0.000 1.071 204 S CB 0.084 63.226 63.200 -0.097 0.000 1.480 204 S HN 0.209 nan 8.310 nan 0.000 0.467 205 D N 2.027 122.520 120.400 0.156 0.000 2.363 205 D HA -0.051 4.589 4.640 -0.000 0.000 0.220 205 D C 2.126 178.557 176.300 0.218 0.000 0.994 205 D CA 0.428 54.526 54.000 0.163 0.000 0.890 205 D CB 0.203 41.070 40.800 0.111 0.000 0.906 205 D HN 0.721 nan 8.370 nan 0.000 0.530 206 E N -0.117 120.224 120.200 0.236 0.000 2.267 206 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 206 E C 1.629 178.402 176.600 0.289 0.000 0.998 206 E CA 0.572 57.104 56.400 0.221 0.000 0.830 206 E CB -0.788 29.011 29.700 0.165 0.000 0.751 206 E HN 0.366 nan 8.360 nan 0.000 0.491 207 W N 1.477 122.859 121.300 0.136 0.000 2.338 207 W HA 0.022 4.682 4.660 0.000 0.000 0.304 207 W C 2.446 179.128 176.519 0.271 0.000 1.212 207 W CA 0.918 58.383 57.345 0.200 0.000 1.264 207 W CB -0.429 29.082 29.460 0.085 0.000 1.142 207 W HN 0.006 nan 8.180 nan 0.000 0.512 208 I N -0.691 120.129 120.570 0.416 0.000 2.142 208 I HA -0.331 3.839 4.170 -0.000 0.000 0.240 208 I C 2.287 178.594 176.117 0.316 0.000 1.078 208 I CA 1.725 63.227 61.300 0.336 0.000 1.343 208 I CB -1.008 37.117 38.000 0.209 0.000 1.046 208 I HN -0.120 nan 8.210 nan 0.000 0.405 209 T N 0.304 115.008 114.554 0.250 0.000 2.699 209 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 209 T C 1.397 176.235 174.700 0.230 0.000 1.036 209 T CA 1.748 63.972 62.100 0.207 0.000 1.147 209 T CB -0.316 68.657 68.868 0.174 0.000 0.862 209 T HN 0.329 nan 8.240 nan 0.000 0.446 210 D N 0.161 120.719 120.400 0.263 0.000 2.234 210 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 210 D C 1.617 177.991 176.300 0.123 0.000 0.962 210 D CA 0.328 54.483 54.000 0.259 0.000 0.855 210 D CB -0.367 40.611 40.800 0.296 0.000 0.951 210 D HN 0.374 nan 8.370 nan 0.000 0.500 211 F N 1.367 121.320 119.950 0.006 0.000 2.163 211 F HA -0.007 4.520 4.527 0.000 0.000 0.297 211 F C 1.847 177.504 175.800 -0.238 0.000 1.094 211 F CA 1.024 58.807 58.000 -0.360 0.000 1.290 211 F CB -0.232 38.790 39.000 0.036 0.000 1.017 211 F HN -0.155 nan 8.300 nan 0.000 0.483 212 L N -0.760 120.358 121.223 -0.175 0.000 2.240 212 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 212 L C 2.545 179.455 176.870 0.067 0.000 1.106 212 L CA 0.755 55.515 54.840 -0.133 0.000 0.793 212 L CB -1.022 41.100 42.059 0.106 0.000 0.927 212 L HN 0.217 nan 8.230 nan 0.000 0.446 213 H N 0.092 119.156 119.070 -0.010 0.000 2.353 213 H HA -0.222 4.334 4.556 -0.000 0.000 0.300 213 H C 2.102 177.393 175.328 -0.062 0.000 1.090 213 H CA 1.915 57.955 56.048 -0.014 0.000 1.327 213 H CB -0.083 29.687 29.762 0.014 0.000 1.383 213 H HN 0.312 nan 8.280 nan 0.000 0.508 214 F N 0.581 120.440 119.950 -0.151 0.000 2.146 214 F HA -0.192 4.335 4.527 0.000 0.000 0.298 214 F C 2.623 178.277 175.800 -0.244 0.000 1.096 214 F CA 1.455 59.283 58.000 -0.286 0.000 1.275 214 F CB -0.678 37.865 39.000 -0.762 0.000 1.008 214 F HN 0.157 nan 8.300 nan 0.000 0.480 215 C N 0.694 119.851 119.300 -0.239 0.000 2.453 215 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 215 C C 3.155 178.143 174.990 -0.003 0.000 1.262 215 C CA 1.009 59.891 59.018 -0.225 0.000 1.718 215 C CB -1.781 25.684 27.740 -0.460 0.000 2.031 215 C HN 0.660 nan 8.230 nan 0.000 0.480 216 A N 0.639 123.556 122.820 0.161 0.000 1.859 216 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 216 A C 2.079 179.590 177.584 -0.122 0.000 1.198 216 A CA 2.176 54.184 52.037 -0.050 0.000 0.629 216 A CB -0.931 17.901 19.000 -0.280 0.000 0.830 216 A HN 0.686 nan 8.150 nan 0.000 0.446 217 E N -0.678 119.451 120.200 -0.118 0.000 2.219 217 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 217 E C 1.438 177.928 176.600 -0.183 0.000 0.998 217 E CA 1.158 57.494 56.400 -0.106 0.000 0.818 217 E CB -0.006 29.690 29.700 -0.007 0.000 0.741 217 E HN 0.568 nan 8.360 nan 0.000 0.477 218 R N -0.312 120.008 120.500 -0.300 0.000 2.613 218 R HA 0.240 4.580 4.340 -0.000 0.000 0.361 218 R C -0.512 175.659 176.300 -0.214 0.000 1.072 218 R CA -0.189 55.718 56.100 -0.322 0.000 1.089 218 R CB 0.445 30.391 30.300 -0.590 0.000 1.343 218 R HN 0.057 nan 8.270 nan 0.000 0.571 219 R N -0.179 120.240 120.500 -0.135 0.000 3.301 219 R HA -0.143 4.197 4.340 -0.000 0.000 0.249 219 R C -0.639 175.632 176.300 -0.047 0.000 0.964 219 R CA 0.453 56.517 56.100 -0.060 0.000 0.653 219 R CB -2.382 27.886 30.300 -0.053 0.000 1.043 219 R HN -0.018 nan 8.270 nan 0.000 0.454 220 V N 1.173 121.050 119.914 -0.062 0.000 2.407 220 V HA 0.230 4.350 4.120 -0.000 0.000 0.278 220 V C -1.598 174.515 176.094 0.030 0.000 1.037 220 V CA -2.051 60.239 62.300 -0.017 0.000 0.900 220 V CB 1.623 33.445 31.823 -0.001 0.000 0.983 220 V HN 0.071 nan 8.190 nan 0.000 0.459 221 P HA 0.129 nan 4.420 nan 0.000 0.262 221 P C -0.816 176.523 177.300 0.066 0.000 1.199 221 P CA 0.312 63.438 63.100 0.043 0.000 0.763 221 P CB 0.290 32.009 31.700 0.032 0.000 0.790 222 V N 1.209 121.050 119.914 -0.121 0.000 2.577 222 V HA 0.399 4.519 4.120 -0.000 0.000 0.303 222 V C 0.174 176.169 176.094 -0.165 0.000 1.042 222 V CA -0.441 61.738 62.300 -0.203 0.000 0.872 222 V CB 2.412 33.867 31.823 -0.612 0.000 0.998 222 V HN 0.332 nan 8.190 nan 0.000 0.423 223 D N 2.830 123.188 120.400 -0.070 0.000 2.449 223 D HA 0.261 4.901 4.640 -0.000 0.000 0.210 223 D C -0.067 176.347 176.300 0.191 0.000 1.094 223 D CA 0.983 55.033 54.000 0.084 0.000 0.846 223 D CB 1.235 42.160 40.800 0.209 0.000 1.003 223 D HN 0.640 nan 8.370 nan 0.000 0.504 224 F N -1.328 118.682 119.950 0.100 0.000 2.741 224 F HA 0.517 5.044 4.527 -0.000 0.000 0.311 224 F C -1.612 174.250 175.800 0.103 0.000 1.149 224 F CA -1.415 56.618 58.000 0.054 0.000 0.930 224 F CB 0.835 39.864 39.000 0.049 0.000 1.312 224 F HN -0.393 nan 8.300 nan 0.000 0.450 225 V N 2.250 122.334 119.914 0.284 0.000 2.483 225 V HA 0.727 4.847 4.120 -0.000 0.000 0.295 225 V C -0.321 175.971 176.094 0.330 0.000 1.035 225 V CA -0.220 62.211 62.300 0.218 0.000 0.896 225 V CB 1.500 33.403 31.823 0.132 0.000 0.986 225 V HN 1.036 nan 8.190 nan 0.000 0.447 226 S N 5.663 121.518 115.700 0.259 0.000 2.536 226 S HA 0.896 5.366 4.470 -0.000 0.000 0.298 226 S C -0.721 173.851 174.600 -0.047 0.000 1.083 226 S CA -0.870 57.450 58.200 0.201 0.000 0.995 226 S CB 2.528 65.946 63.200 0.364 0.000 1.058 226 S HN 0.775 nan 8.310 nan 0.000 0.488 227 R N 0.726 121.162 120.500 -0.106 0.000 2.664 227 R HA 0.316 4.656 4.340 -0.000 0.000 0.266 227 R C -1.708 174.525 176.300 -0.112 0.000 1.046 227 R CA -0.488 55.496 56.100 -0.193 0.000 0.885 227 R CB 1.267 31.507 30.300 -0.100 0.000 1.254 227 R HN 0.888 nan 8.270 nan 0.000 0.465 228 H N 0.194 119.201 119.070 -0.106 0.000 2.508 228 H HA 0.742 5.298 4.556 -0.000 0.000 0.344 228 H C -0.606 174.710 175.328 -0.021 0.000 1.192 228 H CA -0.562 55.422 56.048 -0.107 0.000 1.290 228 H CB 1.952 31.663 29.762 -0.085 0.000 1.571 228 H HN 0.676 nan 8.280 nan 0.000 0.555 229 A N 2.142 125.008 122.820 0.076 0.000 2.456 229 A HA 0.566 4.886 4.320 -0.000 0.000 0.288 229 A C -1.756 175.782 177.584 -0.077 0.000 1.042 229 A CA -0.506 51.621 52.037 0.151 0.000 0.738 229 A CB 0.704 19.936 19.000 0.387 0.000 1.266 229 A HN 0.544 nan 8.150 nan 0.000 0.407 230 Y N 0.074 120.521 120.300 0.244 0.000 2.633 230 Y HA 0.620 5.170 4.550 -0.000 0.000 0.339 230 Y C 1.414 177.438 175.900 0.207 0.000 1.045 230 Y CA 0.165 58.409 58.100 0.240 0.000 1.098 230 Y CB 2.635 41.288 38.460 0.322 0.000 1.296 230 Y HN 0.672 nan 8.280 nan 0.000 0.494 231 T N -3.867 110.887 114.554 0.333 0.000 3.058 231 T HA 0.135 4.485 4.350 -0.000 0.000 0.278 231 T C 0.041 174.843 174.700 0.170 0.000 0.974 231 T CA -0.131 62.109 62.100 0.233 0.000 0.893 231 T CB -0.343 68.675 68.868 0.249 0.000 1.138 231 T HN 0.470 nan 8.240 nan 0.000 0.529 232 S N 1.244 117.032 115.700 0.146 0.000 2.548 232 S HA 0.519 4.989 4.470 -0.000 0.000 0.277 232 S C -0.061 174.588 174.600 0.081 0.000 1.315 232 S CA -0.728 57.475 58.200 0.004 0.000 1.050 232 S CB 1.107 64.167 63.200 -0.233 0.000 0.918 232 S HN 0.328 nan 8.310 nan 0.000 0.497 233 K N 1.701 122.147 120.400 0.075 0.000 2.149 233 K HA 0.556 4.876 4.320 -0.000 0.000 0.245 233 K C 0.598 177.265 176.600 0.111 0.000 1.024 233 K CA 0.037 56.396 56.287 0.120 0.000 0.899 233 K CB 0.262 32.821 32.500 0.098 0.000 1.038 233 K HN 0.895 nan 8.250 nan 0.000 0.496 234 A N 2.693 125.611 122.820 0.164 0.000 2.531 234 A HA 0.128 4.448 4.320 -0.000 0.000 0.236 234 A C -2.054 175.569 177.584 0.065 0.000 1.062 234 A CA -0.865 51.261 52.037 0.148 0.000 0.760 234 A CB -0.695 18.379 19.000 0.123 0.000 0.995 234 A HN 0.463 nan 8.150 nan 0.000 0.501 235 P HA 0.052 nan 4.420 nan 0.000 0.265 235 P C -0.327 176.945 177.300 -0.047 0.000 1.193 235 P CA 0.527 63.542 63.100 -0.142 0.000 0.765 235 P CB 0.219 31.652 31.700 -0.444 0.000 0.823 236 H N 0.345 119.405 119.070 -0.016 0.000 2.648 236 H HA 0.404 4.960 4.556 -0.000 0.000 0.265 236 H C 0.448 175.790 175.328 0.023 0.000 0.961 236 H CA -0.255 55.794 56.048 0.000 0.000 1.185 236 H CB 0.521 30.287 29.762 0.007 0.000 1.449 236 H HN 0.239 nan 8.280 nan 0.000 0.523 237 K N 0.844 121.099 120.400 -0.242 0.000 2.525 237 K HA 0.347 4.667 4.320 -0.000 0.000 0.254 237 K C -1.592 175.012 176.600 0.007 0.000 0.934 237 K CA -0.787 55.477 56.287 -0.038 0.000 0.802 237 K CB 2.024 34.551 32.500 0.045 0.000 1.295 237 K HN 0.070 nan 8.250 nan 0.000 0.433 238 K N 1.746 122.162 120.400 0.027 0.000 2.221 238 K HA 0.327 4.647 4.320 -0.000 0.000 0.258 238 K C -0.296 176.385 176.600 0.135 0.000 0.944 238 K CA -0.634 55.687 56.287 0.056 0.000 0.823 238 K CB 2.018 34.515 32.500 -0.005 0.000 1.113 238 K HN 0.758 nan 8.250 nan 0.000 0.431 239 T N -1.412 113.224 114.554 0.136 0.000 2.905 239 T HA 0.300 4.650 4.350 -0.000 0.000 0.283 239 T C 1.025 175.751 174.700 0.044 0.000 1.031 239 T CA -0.808 61.356 62.100 0.106 0.000 1.002 239 T CB 0.353 69.252 68.868 0.051 0.000 1.200 239 T HN 0.513 nan 8.240 nan 0.000 0.560 240 F N 0.311 120.259 119.950 -0.004 0.000 2.546 240 F HA 0.218 4.745 4.527 -0.000 0.000 0.298 240 F C 1.590 177.346 175.800 -0.073 0.000 1.120 240 F CA 0.963 58.953 58.000 -0.016 0.000 1.456 240 F CB -0.484 38.505 39.000 -0.019 0.000 1.088 240 F HN 0.789 nan 8.300 nan 0.000 0.572 241 E N -1.276 118.365 120.200 -0.932 0.000 2.641 241 E HA 0.172 4.522 4.350 -0.000 0.000 0.224 241 E C -0.630 175.604 176.600 -0.609 0.000 0.951 241 E CA -0.359 55.535 56.400 -0.842 0.000 1.102 241 E CB -0.217 28.713 29.700 -1.284 0.000 1.091 241 E HN 0.508 nan 8.360 nan 0.000 0.507 242 Y N 0.135 120.252 120.300 -0.304 0.000 2.462 242 Y HA 0.440 4.990 4.550 -0.000 0.000 0.346 242 Y C -0.704 175.121 175.900 -0.124 0.000 0.976 242 Y CA -1.359 56.526 58.100 -0.357 0.000 1.044 242 Y CB 1.841 39.899 38.460 -0.670 0.000 1.230 242 Y HN -0.078 nan 8.280 nan 0.000 0.455 243 Y N 1.710 121.862 120.300 -0.246 0.000 2.360 243 Y HA 0.375 4.925 4.550 -0.000 0.000 0.337 243 Y C -0.974 174.686 175.900 -0.400 0.000 1.039 243 Y CA -1.064 56.889 58.100 -0.244 0.000 1.109 243 Y CB 1.530 39.892 38.460 -0.163 0.000 1.201 243 Y HN 0.520 nan 8.280 nan 0.000 0.458 244 Y N 2.483 122.701 120.300 -0.137 0.000 2.341 244 Y HA 0.363 4.913 4.550 -0.000 0.000 0.338 244 Y C -0.440 175.192 175.900 -0.446 0.000 0.965 244 Y CA -0.754 57.160 58.100 -0.309 0.000 1.108 244 Y CB 1.752 39.963 38.460 -0.415 0.000 1.180 244 Y HN 0.482 nan 8.280 nan 0.000 0.458 245 Q N 2.301 122.116 119.800 0.025 0.000 2.359 245 Q HA 0.297 4.637 4.340 -0.000 0.000 0.274 245 Q C -1.087 175.044 176.000 0.219 0.000 1.074 245 Q CA -1.204 54.681 55.803 0.137 0.000 0.810 245 Q CB 2.761 31.464 28.738 -0.059 0.000 1.342 245 Q HN 0.520 nan 8.270 nan 0.000 0.427 246 E N 1.448 121.774 120.200 0.210 0.000 2.345 246 E HA 0.419 4.769 4.350 -0.000 0.000 0.259 246 E C -0.792 175.834 176.600 0.044 0.000 1.117 246 E CA -0.220 56.221 56.400 0.068 0.000 0.913 246 E CB 0.963 30.641 29.700 -0.036 0.000 1.057 246 E HN 0.425 nan 8.360 nan 0.000 0.432 247 L N 1.696 122.946 121.223 0.044 0.000 2.346 247 L HA 0.300 4.640 4.340 -0.000 0.000 0.274 247 L C 0.529 177.473 176.870 0.124 0.000 1.007 247 L CA -0.944 53.937 54.840 0.068 0.000 0.818 247 L CB 1.459 43.542 42.059 0.040 0.000 1.284 247 L HN 0.209 nan 8.230 nan 0.000 0.424 248 E N 2.996 123.284 120.200 0.147 0.000 2.390 248 E HA 0.222 4.572 4.350 -0.000 0.000 0.261 248 E C -2.249 174.492 176.600 0.235 0.000 1.076 248 E CA -1.499 54.991 56.400 0.150 0.000 0.905 248 E CB 0.437 30.215 29.700 0.130 0.000 0.984 248 E HN 0.278 nan 8.360 nan 0.000 0.427 249 P HA 0.065 nan 4.420 nan 0.000 0.273 249 P C -1.996 175.260 177.300 -0.072 0.000 1.250 249 P CA -1.140 61.993 63.100 0.055 0.000 0.793 249 P CB -0.057 31.639 31.700 -0.007 0.000 1.011 250 P HA -0.179 nan 4.420 nan 0.000 0.218 250 P C 1.414 178.582 177.300 -0.219 0.000 1.148 250 P CA 1.513 64.286 63.100 -0.545 0.000 0.822 250 P CB -0.044 31.227 31.700 -0.716 0.000 0.784 251 E N 0.034 120.145 120.200 -0.149 0.000 2.118 251 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 251 E C 1.774 178.315 176.600 -0.097 0.000 0.992 251 E CA 1.383 57.721 56.400 -0.102 0.000 0.804 251 E CB -0.554 29.111 29.700 -0.058 0.000 0.741 251 E HN 0.267 nan 8.360 nan 0.000 0.458 252 D N 0.412 120.783 120.400 -0.049 0.000 2.106 252 D HA -0.208 4.432 4.640 -0.000 0.000 0.191 252 D C 2.104 178.369 176.300 -0.058 0.000 0.997 252 D CA 1.659 55.649 54.000 -0.015 0.000 0.834 252 D CB -0.123 40.711 40.800 0.055 0.000 0.956 252 D HN 0.087 nan 8.370 nan 0.000 0.448 253 M N -0.463 119.086 119.600 -0.085 0.000 2.159 253 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 253 M C 1.868 177.828 176.300 -0.567 0.000 1.063 253 M CA 1.251 56.409 55.300 -0.237 0.000 1.110 253 M CB -0.022 32.443 32.600 -0.226 0.000 1.374 253 M HN 0.136 nan 8.290 nan 0.000 0.411 254 L N -0.387 120.540 121.223 -0.492 0.000 2.141 254 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 254 L C 2.190 178.819 176.870 -0.402 0.000 1.094 254 L CA 0.942 55.486 54.840 -0.495 0.000 0.763 254 L CB -0.618 41.293 42.059 -0.247 0.000 0.908 254 L HN 0.283 nan 8.230 nan 0.000 0.437 255 E N 0.059 120.099 120.200 -0.266 0.000 2.208 255 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 255 E C 2.204 178.739 176.600 -0.108 0.000 0.988 255 E CA 0.839 57.119 56.400 -0.200 0.000 0.828 255 E CB 0.084 29.716 29.700 -0.114 0.000 0.763 255 E HN 0.386 nan 8.360 nan 0.000 0.478 256 Q N -1.073 118.703 119.800 -0.039 0.000 2.119 256 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 256 Q C 1.473 177.598 176.000 0.208 0.000 0.972 256 Q CA 1.105 56.966 55.803 0.096 0.000 0.847 256 Q CB -0.078 28.758 28.738 0.164 0.000 0.903 256 Q HN 0.301 nan 8.270 nan 0.000 0.433 257 F N 0.771 120.632 119.950 -0.149 0.000 2.206 257 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 257 F C 2.224 177.914 175.800 -0.182 0.000 1.090 257 F CA 0.974 58.893 58.000 -0.135 0.000 1.323 257 F CB -0.495 38.431 39.000 -0.124 0.000 1.028 257 F HN -0.008 nan 8.300 nan 0.000 0.492 258 K N -0.185 120.068 120.400 -0.246 0.000 2.031 258 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 258 K C 2.014 178.549 176.600 -0.108 0.000 1.049 258 K CA 1.713 57.761 56.287 -0.399 0.000 0.939 258 K CB -0.252 31.781 32.500 -0.778 0.000 0.717 258 K HN 0.081 nan 8.250 nan 0.000 0.438 259 T N 0.820 115.330 114.554 -0.074 0.000 2.684 259 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 259 T C 1.818 176.533 174.700 0.025 0.000 1.036 259 T CA 1.575 63.669 62.100 -0.010 0.000 1.148 259 T CB -0.154 68.716 68.868 0.003 0.000 0.863 259 T HN 0.009 nan 8.240 nan 0.000 0.436 260 V N 1.600 121.536 119.914 0.037 0.000 2.427 260 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 260 V C 2.588 178.711 176.094 0.048 0.000 1.051 260 V CA 1.548 63.876 62.300 0.047 0.000 1.048 260 V CB -0.607 31.237 31.823 0.036 0.000 0.666 260 V HN 0.245 nan 8.190 nan 0.000 0.456 261 R N 1.423 121.953 120.500 0.051 0.000 2.091 261 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 261 R C 2.153 178.494 176.300 0.069 0.000 1.136 261 R CA 2.065 58.209 56.100 0.072 0.000 0.959 261 R CB -1.061 29.315 30.300 0.127 0.000 0.856 261 R HN 0.434 nan 8.270 nan 0.000 0.437 262 A N 0.397 123.251 122.820 0.057 0.000 1.902 262 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 262 A C 2.345 179.959 177.584 0.050 0.000 1.181 262 A CA 1.477 53.545 52.037 0.052 0.000 0.623 262 A CB -0.649 18.374 19.000 0.039 0.000 0.818 262 A HN 0.364 nan 8.150 nan 0.000 0.443 263 L N -0.586 120.670 121.223 0.055 0.000 2.079 263 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 263 L C 2.447 179.359 176.870 0.070 0.000 1.081 263 L CA 1.293 56.172 54.840 0.065 0.000 0.752 263 L CB -0.467 41.640 42.059 0.080 0.000 0.896 263 L HN 0.406 nan 8.230 nan 0.000 0.433 264 I N -0.887 119.726 120.570 0.072 0.000 2.252 264 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 264 I C 2.649 178.798 176.117 0.052 0.000 1.102 264 I CA 1.133 62.479 61.300 0.077 0.000 1.385 264 I CB -0.309 37.737 38.000 0.077 0.000 1.064 264 I HN 0.178 nan 8.210 nan 0.000 0.414 265 R N 0.483 121.009 120.500 0.043 0.000 2.148 265 R HA -0.102 4.238 4.340 -0.000 0.000 0.223 265 R C 1.890 178.186 176.300 -0.008 0.000 1.088 265 R CA 0.917 57.029 56.100 0.019 0.000 0.985 265 R CB -0.143 30.185 30.300 0.046 0.000 0.880 265 R HN 0.519 nan 8.270 nan 0.000 0.451 266 Q N 0.272 120.078 119.800 0.009 0.000 2.403 266 Q HA 0.026 4.366 4.340 -0.000 0.000 0.203 266 Q C 0.624 176.615 176.000 -0.015 0.000 0.932 266 Q CA 0.159 55.961 55.803 -0.001 0.000 0.945 266 Q CB 0.669 29.417 28.738 0.017 0.000 1.045 266 Q HN 0.143 nan 8.270 nan 0.000 0.511 267 S N -0.276 115.421 115.700 -0.005 0.000 2.707 267 S HA 0.272 4.742 4.470 -0.000 0.000 0.276 267 S C -2.026 172.528 174.600 -0.077 0.000 1.179 267 S CA -1.396 56.802 58.200 -0.003 0.000 0.992 267 S CB 0.936 64.181 63.200 0.074 0.000 1.030 267 S HN -0.223 nan 8.310 nan 0.000 0.554 268 P HA -0.003 nan 4.420 nan 0.000 0.223 268 P C -0.436 176.514 177.300 -0.583 0.000 1.140 268 P CA 1.284 64.159 63.100 -0.375 0.000 0.783 268 P CB -0.200 31.227 31.700 -0.455 0.000 0.759 269 F N -2.372 117.500 119.950 -0.131 0.000 2.584 269 F HA 0.322 4.849 4.527 0.000 0.000 0.328 269 F C -1.849 173.868 175.800 -0.138 0.000 1.407 269 F CA -2.064 55.866 58.000 -0.117 0.000 1.145 269 F CB 1.149 40.102 39.000 -0.078 0.000 1.440 269 F HN -0.114 nan 8.300 nan 0.000 0.580 270 P HA -0.126 nan 4.420 nan 0.000 0.225 270 P C 0.868 178.064 177.300 -0.173 0.000 1.148 270 P CA 1.456 64.419 63.100 -0.229 0.000 0.779 270 P CB 0.075 31.520 31.700 -0.424 0.000 0.780 271 H N -1.807 117.315 119.070 0.087 0.000 2.542 271 H HA 0.260 4.816 4.556 -0.000 0.000 0.283 271 H C 0.763 176.137 175.328 0.077 0.000 1.059 271 H CA -0.548 55.541 56.048 0.070 0.000 1.162 271 H CB -0.370 29.427 29.762 0.058 0.000 1.539 271 H HN 0.165 nan 8.280 nan 0.000 0.543 272 L N 2.938 124.266 121.223 0.174 0.000 2.456 272 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 272 L C -1.772 175.141 176.870 0.072 0.000 1.189 272 L CA -1.646 53.270 54.840 0.127 0.000 0.846 272 L CB 0.280 42.395 42.059 0.094 0.000 1.111 272 L HN -0.068 nan 8.230 nan 0.000 0.475 273 P HA 0.075 nan 4.420 nan 0.000 0.269 273 P C -0.873 176.311 177.300 -0.194 0.000 1.209 273 P CA -0.352 62.677 63.100 -0.119 0.000 0.776 273 P CB 0.647 32.225 31.700 -0.203 0.000 0.876 274 L N 4.212 125.276 121.223 -0.265 0.000 2.325 274 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 274 L C -0.971 175.715 176.870 -0.307 0.000 1.004 274 L CA -0.357 54.361 54.840 -0.204 0.000 0.823 274 L CB 0.223 42.221 42.059 -0.102 0.000 1.236 274 L HN 0.347 nan 8.230 nan 0.000 0.415 275 H N 6.609 125.689 119.070 0.017 0.000 2.511 275 H HA 0.424 4.980 4.556 -0.000 0.000 0.328 275 H C -0.434 174.835 175.328 -0.099 0.000 1.044 275 H CA -0.792 55.227 56.048 -0.047 0.000 1.212 275 H CB 1.780 31.539 29.762 -0.006 0.000 1.428 275 H HN 0.415 nan 8.280 nan 0.000 0.483 276 I N 4.221 124.768 120.570 -0.038 0.000 2.256 276 I HA -0.021 4.149 4.170 -0.000 0.000 0.294 276 I C 1.469 177.582 176.117 -0.006 0.000 1.127 276 I CA -0.058 61.174 61.300 -0.114 0.000 1.247 276 I CB -0.285 37.483 38.000 -0.388 0.000 1.460 276 I HN 0.538 nan 8.210 nan 0.000 0.511 277 T N 1.262 115.788 114.554 -0.046 0.000 3.160 277 T HA 0.114 4.464 4.350 -0.000 0.000 0.257 277 T C 0.585 175.216 174.700 -0.116 0.000 1.147 277 T CA 0.247 62.233 62.100 -0.189 0.000 1.064 277 T CB 0.178 68.847 68.868 -0.331 0.000 0.949 277 T HN 0.572 nan 8.240 nan 0.000 0.526 278 E N 0.184 120.357 120.200 -0.046 0.000 2.428 278 E HA 0.420 4.770 4.350 -0.000 0.000 0.307 278 E C -1.886 174.560 176.600 -0.256 0.000 0.902 278 E CA -0.989 55.207 56.400 -0.340 0.000 0.799 278 E CB 1.427 30.445 29.700 -1.137 0.000 1.351 278 E HN 0.573 nan 8.360 nan 0.000 0.392 279 Y N 2.207 122.301 120.300 -0.344 0.000 2.534 279 Y HA 0.760 5.310 4.550 -0.000 0.000 0.345 279 Y C -1.084 174.587 175.900 -0.382 0.000 1.031 279 Y CA -0.637 57.194 58.100 -0.449 0.000 1.022 279 Y CB 1.823 40.304 38.460 0.035 0.000 1.292 279 Y HN 0.472 nan 8.280 nan 0.000 0.459 280 N N -0.259 118.153 118.700 -0.480 0.000 3.179 280 N HA 0.230 4.970 4.740 -0.000 0.000 0.250 280 N C 0.268 175.867 175.510 0.149 0.000 1.507 280 N CA -0.181 52.792 53.050 -0.128 0.000 0.883 280 N CB 1.683 40.205 38.487 0.057 0.000 1.435 280 N HN 0.838 nan 8.380 nan 0.000 0.532 281 T N -1.494 113.086 114.554 0.044 0.000 2.622 281 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 281 T C 1.030 175.752 174.700 0.038 0.000 1.047 281 T CA 1.123 63.091 62.100 -0.220 0.000 1.159 281 T CB -0.392 68.185 68.868 -0.485 0.000 0.863 281 T HN 0.329 nan 8.240 nan 0.000 0.422 282 S N 0.662 116.408 115.700 0.077 0.000 2.532 282 S HA 0.487 4.957 4.470 -0.000 0.000 0.301 282 S C 0.118 174.881 174.600 0.271 0.000 1.083 282 S CA -1.026 57.172 58.200 -0.004 0.000 1.025 282 S CB 1.266 64.288 63.200 -0.297 0.000 1.056 282 S HN 0.513 nan 8.310 nan 0.000 0.494 283 Y N 1.891 122.125 120.300 -0.109 0.000 2.470 283 Y HA 0.493 5.043 4.550 -0.000 0.000 0.284 283 Y C 0.687 176.715 175.900 0.213 0.000 1.188 283 Y CA -0.662 57.175 58.100 -0.438 0.000 1.269 283 Y CB -0.675 37.168 38.460 -1.029 0.000 1.094 283 Y HN 0.446 nan 8.280 nan 0.000 0.518 284 S N 2.831 118.606 115.700 0.124 0.000 2.462 284 S HA 0.382 4.852 4.470 -0.000 0.000 0.294 284 S C -2.138 172.054 174.600 -0.679 0.000 1.144 284 S CA -1.821 56.316 58.200 -0.105 0.000 1.088 284 S CB 1.201 64.310 63.200 -0.152 0.000 1.009 284 S HN 0.118 nan 8.310 nan 0.000 0.484 285 P HA 0.222 nan 4.420 nan 0.000 0.255 285 P C 0.249 177.120 177.300 -0.715 0.000 1.357 285 P CA 0.132 62.401 63.100 -1.385 0.000 0.839 285 P CB -0.768 30.448 31.700 -0.808 0.000 1.356 286 I N -4.950 115.314 120.570 -0.510 0.000 3.297 286 I HA 0.415 4.585 4.170 -0.000 0.000 0.321 286 I C -0.517 175.454 176.117 -0.242 0.000 1.503 286 I CA -0.585 60.523 61.300 -0.320 0.000 0.929 286 I CB -0.061 37.791 38.000 -0.247 0.000 1.531 286 I HN -0.289 nan 8.210 nan 0.000 0.599 287 N N 3.161 121.697 118.700 -0.274 0.000 2.485 287 N HA 0.380 5.120 4.740 -0.000 0.000 0.243 287 N C -1.818 173.491 175.510 -0.334 0.000 0.987 287 N CA -1.973 50.896 53.050 -0.300 0.000 0.940 287 N CB 1.829 40.147 38.487 -0.283 0.000 1.122 287 N HN -0.030 nan 8.380 nan 0.000 0.509 288 P HA -0.188 nan 4.420 nan 0.000 0.219 288 P C 1.530 178.567 177.300 -0.439 0.000 1.144 288 P CA 0.649 63.506 63.100 -0.405 0.000 0.806 288 P CB 0.465 31.938 31.700 -0.378 0.000 0.771 289 V N -0.293 119.383 119.914 -0.397 0.000 2.392 289 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 289 V C 2.170 178.024 176.094 -0.401 0.000 1.059 289 V CA 2.023 64.072 62.300 -0.417 0.000 1.051 289 V CB -1.092 30.513 31.823 -0.364 0.000 0.658 289 V HN 0.231 nan 8.190 nan 0.000 0.455 290 H N 0.146 119.051 119.070 -0.274 0.000 2.390 290 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 290 H C 1.964 177.162 175.328 -0.217 0.000 1.106 290 H CA 1.908 57.841 56.048 -0.191 0.000 1.297 290 H CB -0.367 29.265 29.762 -0.216 0.000 1.375 290 H HN 0.555 nan 8.280 nan 0.000 0.509 291 D N 0.776 121.020 120.400 -0.259 0.000 2.363 291 D HA -0.040 4.600 4.640 -0.000 0.000 0.220 291 D C 1.251 177.199 176.300 -0.587 0.000 0.994 291 D CA 0.488 54.250 54.000 -0.398 0.000 0.890 291 D CB 0.071 40.512 40.800 -0.598 0.000 0.906 291 D HN 0.461 nan 8.370 nan 0.000 0.530 292 T N -3.242 110.961 114.554 -0.586 0.000 2.923 292 T HA 0.596 4.946 4.350 -0.000 0.000 0.281 292 T C 1.325 175.901 174.700 -0.206 0.000 0.995 292 T CA -0.397 61.361 62.100 -0.569 0.000 0.985 292 T CB 2.045 70.501 68.868 -0.686 0.000 1.114 292 T HN -0.137 nan 8.240 nan 0.000 0.548 293 A N 0.107 122.867 122.820 -0.101 0.000 2.014 293 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 293 A C 2.163 179.765 177.584 0.030 0.000 1.163 293 A CA 0.962 53.002 52.037 0.006 0.000 0.652 293 A CB -1.048 17.985 19.000 0.055 0.000 0.808 293 A HN 0.887 nan 8.150 nan 0.000 0.449 294 L N 0.184 121.405 121.223 -0.003 0.000 2.013 294 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 294 L C 2.289 179.209 176.870 0.083 0.000 1.073 294 L CA 2.165 57.033 54.840 0.047 0.000 0.753 294 L CB -0.449 41.614 42.059 0.006 0.000 0.890 294 L HN 0.536 nan 8.230 nan 0.000 0.432 295 N N -0.537 118.171 118.700 0.013 0.000 2.104 295 N HA -0.236 4.504 4.740 -0.000 0.000 0.190 295 N C 1.787 177.375 175.510 0.129 0.000 1.024 295 N CA 1.473 54.556 53.050 0.055 0.000 0.853 295 N CB -0.040 38.466 38.487 0.031 0.000 1.008 295 N HN 0.540 nan 8.380 nan 0.000 0.424 296 A N 0.985 123.860 122.820 0.093 0.000 1.877 296 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 296 A C 2.383 180.017 177.584 0.085 0.000 1.186 296 A CA 1.887 53.976 52.037 0.086 0.000 0.620 296 A CB -0.917 18.133 19.000 0.085 0.000 0.822 296 A HN 0.439 nan 8.150 nan 0.000 0.443 297 A N -1.630 121.269 122.820 0.131 0.000 1.902 297 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 297 A C 2.157 179.793 177.584 0.087 0.000 1.181 297 A CA 1.654 53.787 52.037 0.160 0.000 0.623 297 A CB -0.900 18.228 19.000 0.214 0.000 0.818 297 A HN 0.700 nan 8.150 nan 0.000 0.443 298 Y N -0.054 120.256 120.300 0.017 0.000 2.097 298 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 298 Y C 2.075 177.938 175.900 -0.061 0.000 1.152 298 Y CA 1.880 59.986 58.100 0.009 0.000 1.136 298 Y CB -0.098 38.392 38.460 0.050 0.000 0.975 298 Y HN 0.257 nan 8.280 nan 0.000 0.498 299 I N 0.490 121.223 120.570 0.271 0.000 2.394 299 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 299 I C 2.610 178.588 176.117 -0.232 0.000 1.136 299 I CA 1.214 62.629 61.300 0.192 0.000 1.425 299 I CB -1.835 36.292 38.000 0.212 0.000 1.079 299 I HN 0.356 nan 8.210 nan 0.000 0.425 300 A N 0.465 123.007 122.820 -0.462 0.000 1.908 300 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 300 A C 2.466 179.281 177.584 -1.282 0.000 1.181 300 A CA 2.031 53.508 52.037 -0.934 0.000 0.627 300 A CB -0.555 17.995 19.000 -0.749 0.000 0.818 300 A HN 0.309 nan 8.150 nan 0.000 0.445 301 R N 0.250 120.076 120.500 -1.123 0.000 2.083 301 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 301 R C 1.734 177.848 176.300 -0.311 0.000 1.137 301 R CA 2.055 57.807 56.100 -0.580 0.000 0.951 301 R CB -0.653 29.527 30.300 -0.199 0.000 0.851 301 R HN 0.468 nan 8.270 nan 0.000 0.434 302 I N 0.782 121.207 120.570 -0.242 0.000 2.286 302 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 302 I C 2.195 178.322 176.117 0.016 0.000 1.115 302 I CA 1.224 62.449 61.300 -0.126 0.000 1.392 302 I CB -1.216 36.817 38.000 0.054 0.000 1.065 302 I HN 0.212 nan 8.210 nan 0.000 0.418 303 L N -0.092 121.014 121.223 -0.196 0.000 2.093 303 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 303 L C 2.717 179.604 176.870 0.028 0.000 1.085 303 L CA 1.302 55.980 54.840 -0.269 0.000 0.755 303 L CB -0.679 40.438 42.059 -1.570 0.000 0.904 303 L HN 0.212 nan 8.230 nan 0.000 0.435 304 S N -0.607 115.068 115.700 -0.041 0.000 2.382 304 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 304 S C 1.795 176.591 174.600 0.327 0.000 1.027 304 S CA 1.672 60.061 58.200 0.314 0.000 0.991 304 S CB 0.102 63.458 63.200 0.260 0.000 0.823 304 S HN 0.474 nan 8.310 nan 0.000 0.469 305 E N -1.430 118.876 120.200 0.176 0.000 2.441 305 E HA 0.202 4.552 4.350 -0.000 0.000 0.212 305 E C 2.007 178.608 176.600 0.001 0.000 0.840 305 E CA 0.362 56.823 56.400 0.101 0.000 1.143 305 E CB -0.145 29.607 29.700 0.086 0.000 1.153 305 E HN 0.498 nan 8.360 nan 0.000 0.539 306 G N 1.053 109.766 108.800 -0.145 0.000 2.545 306 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.222 306 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.222 306 G C 1.441 176.191 174.900 -0.250 0.000 1.126 306 G CA 1.062 45.872 45.100 -0.483 0.000 0.754 306 G HN 0.376 nan 8.290 nan 0.000 0.583 307 G N 0.182 109.001 108.800 0.031 0.000 2.559 307 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.216 307 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.216 307 G C 1.283 176.151 174.900 -0.053 0.000 1.126 307 G CA 1.024 46.207 45.100 0.138 0.000 0.778 307 G HN 0.348 nan 8.290 nan 0.000 0.543 308 D N -0.341 119.910 120.400 -0.249 0.000 2.178 308 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 308 D C 1.565 177.522 176.300 -0.570 0.000 0.980 308 D CA 1.000 54.674 54.000 -0.544 0.000 0.842 308 D CB -0.082 40.062 40.800 -1.093 0.000 0.948 308 D HN 0.595 nan 8.370 nan 0.000 0.472 309 Y N -0.857 119.464 120.300 0.035 0.000 2.581 309 Y HA 0.196 4.746 4.550 -0.000 0.000 0.271 309 Y C 0.814 176.704 175.900 -0.016 0.000 1.100 309 Y CA -0.460 57.659 58.100 0.031 0.000 1.281 309 Y CB 0.728 39.238 38.460 0.082 0.000 1.237 309 Y HN -0.210 nan 8.280 nan 0.000 0.514 310 V N -2.981 116.975 119.914 0.070 0.000 2.914 310 V HA 0.420 4.540 4.120 -0.000 0.000 0.314 310 V C -0.029 176.071 176.094 0.009 0.000 1.084 310 V CA -0.857 61.420 62.300 -0.038 0.000 0.963 310 V CB 2.271 33.943 31.823 -0.252 0.000 1.025 310 V HN 0.043 nan 8.190 nan 0.000 0.432 311 D N 1.617 121.996 120.400 -0.036 0.000 2.162 311 D HA 0.057 4.697 4.640 -0.000 0.000 0.203 311 D C 0.962 177.250 176.300 -0.019 0.000 0.967 311 D CA 1.800 55.764 54.000 -0.061 0.000 0.840 311 D CB 0.654 41.360 40.800 -0.157 0.000 0.972 311 D HN 0.862 nan 8.370 nan 0.000 0.482 312 S N -0.188 115.608 115.700 0.160 0.000 2.579 312 S HA 0.618 5.088 4.470 -0.000 0.000 0.272 312 S C -1.295 173.537 174.600 0.387 0.000 1.141 312 S CA -1.001 57.338 58.200 0.231 0.000 0.843 312 S CB 1.793 65.080 63.200 0.144 0.000 1.122 312 S HN 0.065 nan 8.310 nan 0.000 0.468 313 F N -0.994 119.014 119.950 0.097 0.000 2.607 313 F HA 0.774 5.301 4.527 -0.000 0.000 0.322 313 F C -0.554 175.474 175.800 0.381 0.000 1.176 313 F CA -1.081 56.964 58.000 0.075 0.000 0.977 313 F CB 1.338 40.256 39.000 -0.136 0.000 1.242 313 F HN 0.571 nan 8.300 nan 0.000 0.465 314 S N 3.639 119.594 115.700 0.425 0.000 2.448 314 S HA 0.337 4.807 4.470 -0.000 0.000 0.320 314 S C -1.144 173.622 174.600 0.277 0.000 1.071 314 S CA -0.407 57.929 58.200 0.226 0.000 1.113 314 S CB 0.046 63.227 63.200 -0.032 0.000 0.972 314 S HN 0.654 nan 8.310 nan 0.000 0.465 315 Y N 5.963 126.264 120.300 0.001 0.000 2.650 315 Y HA 0.153 4.703 4.550 -0.000 0.000 0.342 315 Y C 0.011 175.741 175.900 -0.284 0.000 1.110 315 Y CA -0.176 57.682 58.100 -0.403 0.000 1.438 315 Y CB 0.299 38.590 38.460 -0.281 0.000 1.181 315 Y HN 0.728 nan 8.280 nan 0.000 0.526 316 W N 9.957 130.711 121.300 -0.910 0.000 2.507 316 W HA 0.271 4.931 4.660 0.000 0.000 0.334 316 W C -0.958 174.870 176.519 -1.151 0.000 1.165 316 W CA -0.048 56.768 57.345 -0.882 0.000 1.460 316 W CB 0.524 29.465 29.460 -0.865 0.000 1.404 316 W HN 0.736 nan 8.180 nan 0.000 0.435 317 T N 1.764 115.823 114.554 -0.825 0.000 2.812 317 T HA 0.293 4.643 4.350 -0.000 0.000 0.294 317 T C 0.497 175.067 174.700 -0.217 0.000 1.159 317 T CA -0.733 61.011 62.100 -0.594 0.000 1.008 317 T CB 1.186 69.561 68.868 -0.822 0.000 1.289 317 T HN 0.316 nan 8.240 nan 0.000 0.514 318 F N 0.256 119.991 119.950 -0.358 0.000 2.365 318 F HA 0.354 4.881 4.527 -0.000 0.000 0.300 318 F C 0.618 176.303 175.800 -0.193 0.000 1.090 318 F CA 0.599 58.425 58.000 -0.289 0.000 1.408 318 F CB -0.187 38.582 39.000 -0.385 0.000 1.060 318 F HN 0.776 nan 8.300 nan 0.000 0.534 319 S N -0.910 114.048 115.700 -1.236 0.000 2.570 319 S HA 0.280 4.750 4.470 -0.000 0.000 0.270 319 S C -0.301 173.881 174.600 -0.696 0.000 1.149 319 S CA -0.685 56.820 58.200 -1.159 0.000 0.837 319 S CB 1.179 63.170 63.200 -2.014 0.000 1.124 319 S HN 0.077 nan 8.310 nan 0.000 0.465 320 D N 1.094 121.200 120.400 -0.491 0.000 2.355 320 D HA 0.118 4.758 4.640 -0.000 0.000 0.218 320 D C 0.392 176.565 176.300 -0.211 0.000 1.004 320 D CA 0.517 54.357 54.000 -0.266 0.000 0.880 320 D CB -0.010 40.728 40.800 -0.104 0.000 0.911 320 D HN 0.371 nan 8.370 nan 0.000 0.528 321 V N 2.076 121.770 119.914 -0.367 0.000 2.400 321 V HA 0.070 4.190 4.120 -0.000 0.000 0.263 321 V C -0.184 175.937 176.094 0.044 0.000 1.026 321 V CA 0.488 62.674 62.300 -0.190 0.000 1.077 321 V CB -0.884 30.826 31.823 -0.188 0.000 1.054 321 V HN -0.046 nan 8.190 nan 0.000 0.477 322 F N 2.906 122.773 119.950 -0.138 0.000 2.744 322 F HA 0.426 4.953 4.527 -0.000 0.000 0.311 322 F C 0.348 176.132 175.800 -0.026 0.000 1.144 322 F CA -0.630 57.325 58.000 -0.076 0.000 0.938 322 F CB 2.160 41.114 39.000 -0.078 0.000 1.292 322 F HN 0.399 nan 8.300 nan 0.000 0.444 323 E N 1.151 121.331 120.200 -0.034 0.000 2.722 323 E HA 0.037 4.387 4.350 -0.000 0.000 0.179 323 E C 0.551 177.336 176.600 0.309 0.000 0.918 323 E CA 0.086 56.564 56.400 0.130 0.000 1.334 323 E CB 0.646 30.461 29.700 0.192 0.000 1.064 323 E HN 0.710 nan 8.360 nan 0.000 0.513 324 E N 0.656 120.944 120.200 0.145 0.000 2.130 324 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 324 E C 0.944 177.651 176.600 0.179 0.000 0.998 324 E CA 0.955 57.361 56.400 0.011 0.000 0.806 324 E CB 0.177 29.739 29.700 -0.230 0.000 0.738 324 E HN 0.166 nan 8.360 nan 0.000 0.459 325 M N 1.420 121.102 119.600 0.136 0.000 2.959 325 M HA 0.150 4.630 4.480 -0.000 0.000 0.337 325 M C -0.643 175.594 176.300 -0.105 0.000 1.220 325 M CA 0.001 55.320 55.300 0.032 0.000 0.893 325 M CB 0.110 32.680 32.600 -0.049 0.000 1.322 325 M HN -0.057 nan 8.290 nan 0.000 0.519 326 D N 0.065 120.277 120.400 -0.313 0.000 10.186 326 D HA -0.142 4.498 4.640 -0.000 0.000 0.355 326 D C -0.818 175.239 176.300 -0.405 0.000 3.006 326 D CA 0.368 53.850 54.000 -0.864 0.000 2.406 326 D CB 0.583 41.008 40.800 -0.626 0.000 1.188 326 D HN 0.106 nan 8.370 nan 0.000 1.028 327 V N 2.312 121.992 119.914 -0.391 0.000 2.529 327 V HA 0.172 4.292 4.120 -0.000 0.000 0.292 327 V C -1.530 174.479 176.094 -0.142 0.000 1.028 327 V CA -0.590 61.603 62.300 -0.179 0.000 1.074 327 V CB 0.532 32.285 31.823 -0.118 0.000 0.958 327 V HN 0.402 nan 8.190 nan 0.000 0.481 328 P HA -0.061 nan 4.420 nan 0.000 0.259 328 P C 0.458 177.696 177.300 -0.104 0.000 1.155 328 P CA 0.625 63.531 63.100 -0.325 0.000 0.759 328 P CB 0.238 31.464 31.700 -0.790 0.000 0.753 329 K N 1.650 122.035 120.400 -0.024 0.000 2.426 329 K HA 0.328 4.648 4.320 -0.000 0.000 0.193 329 K C 0.600 177.210 176.600 0.016 0.000 1.028 329 K CA 0.250 56.589 56.287 0.087 0.000 1.047 329 K CB 0.405 32.934 32.500 0.049 0.000 0.821 329 K HN 0.520 nan 8.250 nan 0.000 0.513 330 A N 0.134 122.934 122.820 -0.034 0.000 2.601 330 A HA 0.222 4.542 4.320 -0.000 0.000 0.291 330 A C 0.054 177.561 177.584 -0.128 0.000 1.075 330 A CA -0.727 51.264 52.037 -0.078 0.000 0.671 330 A CB 0.508 19.586 19.000 0.130 0.000 1.277 330 A HN 0.018 nan 8.150 nan 0.000 0.417 331 L N 0.593 121.699 121.223 -0.195 0.000 1.990 331 L HA 0.064 4.404 4.340 -0.000 0.000 0.213 331 L C 0.281 176.700 176.870 -0.751 0.000 1.072 331 L CA 2.220 56.767 54.840 -0.488 0.000 0.755 331 L CB -0.549 41.131 42.059 -0.632 0.000 0.889 331 L HN 0.560 nan 8.230 nan 0.000 0.432 332 F N 0.656 120.180 119.950 -0.711 0.000 2.332 332 F HA 0.294 4.821 4.527 -0.000 0.000 0.368 332 F C 0.804 176.481 175.800 -0.206 0.000 1.110 332 F CA -0.458 57.225 58.000 -0.529 0.000 1.087 332 F CB 0.673 39.170 39.000 -0.839 0.000 1.235 332 F HN 0.222 nan 8.300 nan 0.000 0.470 333 H N 1.002 120.050 119.070 -0.037 0.000 3.078 333 H HA 0.358 4.914 4.556 -0.000 0.000 0.263 333 H C 1.160 176.518 175.328 0.050 0.000 1.177 333 H CA -0.174 55.916 56.048 0.070 0.000 1.128 333 H CB 0.580 30.312 29.762 -0.050 0.000 1.623 333 H HN 0.743 nan 8.280 nan 0.000 0.592 334 G N 0.675 109.187 108.800 -0.480 0.000 2.131 334 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.223 334 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.223 334 G C 0.675 175.195 174.900 -0.632 0.000 0.990 334 G CA 0.011 44.849 45.100 -0.437 0.000 0.671 334 G HN 0.842 nan 8.290 nan 0.000 0.521 335 G N -0.841 107.319 108.800 -1.067 0.000 2.544 335 G HA2 0.457 4.417 3.960 -0.000 0.000 0.242 335 G HA3 0.457 4.417 3.960 -0.000 0.000 0.242 335 G C 0.891 175.326 174.900 -0.775 0.000 1.247 335 G CA -0.133 44.402 45.100 -0.942 0.000 0.840 335 G HN 0.254 nan 8.290 nan 0.000 0.578 336 F N 1.506 120.870 119.950 -0.976 0.000 2.287 336 F HA -0.054 4.473 4.527 -0.000 0.000 0.301 336 F C 2.419 177.853 175.800 -0.610 0.000 1.069 336 F CA 0.271 57.613 58.000 -1.097 0.000 1.372 336 F CB -0.110 38.192 39.000 -1.162 0.000 1.056 336 F HN 0.510 nan 8.300 nan 0.000 0.523 337 G N 0.436 109.052 108.800 -0.306 0.000 2.414 337 G HA2 0.111 4.071 3.960 -0.000 0.000 0.236 337 G HA3 0.111 4.071 3.960 -0.000 0.000 0.236 337 G C 0.851 175.737 174.900 -0.024 0.000 1.293 337 G CA -0.528 44.430 45.100 -0.236 0.000 0.869 337 G HN 0.220 nan 8.290 nan 0.000 0.556 338 L N 1.324 122.552 121.223 0.008 0.000 2.093 338 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 338 L C 0.748 177.678 176.870 0.100 0.000 1.085 338 L CA 0.689 55.577 54.840 0.080 0.000 0.755 338 L CB -0.321 41.776 42.059 0.063 0.000 0.904 338 L HN 0.209 nan 8.230 nan 0.000 0.435 339 V N -0.095 119.815 119.914 -0.006 0.000 2.459 339 V HA 0.562 4.682 4.120 -0.000 0.000 0.295 339 V C 0.299 176.410 176.094 0.028 0.000 1.029 339 V CA -0.867 61.416 62.300 -0.028 0.000 0.874 339 V CB 1.367 33.220 31.823 0.051 0.000 0.985 339 V HN 0.145 nan 8.190 nan 0.000 0.438 340 A N 4.654 127.505 122.820 0.051 0.000 2.286 340 A HA 0.756 5.076 4.320 -0.000 0.000 0.286 340 A C 0.016 177.677 177.584 0.128 0.000 1.097 340 A CA -0.651 51.384 52.037 -0.004 0.000 0.821 340 A CB 0.329 19.261 19.000 -0.113 0.000 1.076 340 A HN 0.849 nan 8.150 nan 0.000 0.490 341 L N 1.829 123.051 121.223 -0.002 0.000 2.536 341 L HA -0.041 4.299 4.340 -0.000 0.000 0.294 341 L C 0.811 177.853 176.870 0.287 0.000 1.257 341 L CA 0.738 55.634 54.840 0.092 0.000 0.850 341 L CB -0.221 41.814 42.059 -0.040 0.000 1.105 341 L HN 0.990 nan 8.230 nan 0.000 0.517 342 H N 0.465 119.588 119.070 0.087 0.000 3.080 342 H HA -0.173 4.383 4.556 -0.000 0.000 0.254 342 H C 0.832 176.081 175.328 -0.131 0.000 1.179 342 H CA 0.373 56.414 56.048 -0.012 0.000 1.144 342 H CB -1.453 28.286 29.762 -0.038 0.000 1.261 342 H HN 0.809 nan 8.280 nan 0.000 0.333 343 S N -1.200 114.357 115.700 -0.239 0.000 3.635 343 S HA -0.206 4.264 4.470 -0.000 0.000 0.328 343 S C 0.540 174.977 174.600 -0.272 0.000 1.135 343 S CA 0.863 58.741 58.200 -0.537 0.000 0.942 343 S CB -1.294 61.642 63.200 -0.440 0.000 0.930 343 S HN 0.464 nan 8.310 nan 0.000 0.512 344 I N 3.095 123.594 120.570 -0.118 0.000 2.337 344 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 344 I C -1.760 174.299 176.117 -0.096 0.000 1.046 344 I CA -2.128 59.139 61.300 -0.054 0.000 1.324 344 I CB 0.732 38.764 38.000 0.053 0.000 1.409 344 I HN -0.058 nan 8.210 nan 0.000 0.494 345 P HA 0.108 nan 4.420 nan 0.000 0.271 345 P C -0.821 176.555 177.300 0.126 0.000 1.220 345 P CA -0.238 62.638 63.100 -0.372 0.000 0.768 345 P CB 0.633 31.866 31.700 -0.778 0.000 0.848 346 K N 4.524 125.033 120.400 0.181 0.000 2.107 346 K HA 0.179 4.499 4.320 -0.000 0.000 0.251 346 K C -1.606 175.197 176.600 0.338 0.000 1.012 346 K CA -1.678 54.750 56.287 0.234 0.000 0.920 346 K CB -0.210 32.392 32.500 0.170 0.000 1.033 346 K HN 0.193 nan 8.250 nan 0.000 0.478 347 P HA -0.177 nan 4.420 nan 0.000 0.216 347 P C 0.885 178.298 177.300 0.189 0.000 1.150 347 P CA 1.469 64.637 63.100 0.113 0.000 0.843 347 P CB 0.175 31.895 31.700 0.032 0.000 0.787 348 T N -1.370 113.286 114.554 0.169 0.000 2.867 348 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 348 T C 1.362 176.185 174.700 0.205 0.000 1.057 348 T CA 0.779 62.961 62.100 0.136 0.000 1.136 348 T CB -0.966 67.945 68.868 0.072 0.000 0.874 348 T HN 0.040 nan 8.240 nan 0.000 0.466 349 F N 2.023 122.020 119.950 0.078 0.000 2.091 349 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 349 F C 2.359 178.165 175.800 0.010 0.000 1.103 349 F CA 1.681 59.688 58.000 0.011 0.000 1.228 349 F CB -0.377 38.587 39.000 -0.060 0.000 0.984 349 F HN 0.390 nan 8.300 nan 0.000 0.477 350 H N -0.690 118.374 119.070 -0.011 0.000 2.428 350 H HA 0.045 4.601 4.556 -0.000 0.000 0.296 350 H C 2.376 177.244 175.328 -0.767 0.000 1.062 350 H CA 0.554 56.341 56.048 -0.435 0.000 1.350 350 H CB -0.462 29.023 29.762 -0.461 0.000 1.403 350 H HN 0.418 nan 8.280 nan 0.000 0.533 351 A N 1.706 124.400 122.820 -0.210 0.000 1.869 351 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 351 A C 2.088 179.625 177.584 -0.078 0.000 1.203 351 A CA 1.736 53.715 52.037 -0.097 0.000 0.638 351 A CB -1.160 17.788 19.000 -0.087 0.000 0.831 351 A HN 0.222 nan 8.150 nan 0.000 0.450 352 F N 0.310 120.145 119.950 -0.191 0.000 2.126 352 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 352 F C 2.851 178.605 175.800 -0.076 0.000 1.096 352 F CA 1.907 59.852 58.000 -0.091 0.000 1.255 352 F CB -1.079 37.848 39.000 -0.123 0.000 0.997 352 F HN 0.154 nan 8.300 nan 0.000 0.479 353 T N 0.128 114.610 114.554 -0.120 0.000 2.699 353 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 353 T C 1.927 176.725 174.700 0.164 0.000 1.036 353 T CA 1.637 63.667 62.100 -0.116 0.000 1.147 353 T CB -0.649 68.031 68.868 -0.314 0.000 0.862 353 T HN 0.205 nan 8.240 nan 0.000 0.446 354 F N -0.411 119.583 119.950 0.072 0.000 2.163 354 F HA 0.020 4.547 4.527 -0.000 0.000 0.297 354 F C 2.058 177.809 175.800 -0.081 0.000 1.094 354 F CA 0.338 58.354 58.000 0.027 0.000 1.290 354 F CB -0.368 38.664 39.000 0.054 0.000 1.017 354 F HN 0.099 nan 8.300 nan 0.000 0.483 355 F N 0.697 120.566 119.950 -0.135 0.000 2.269 355 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 355 F C 2.159 177.776 175.800 -0.306 0.000 1.082 355 F CA 1.231 58.912 58.000 -0.531 0.000 1.360 355 F CB -0.928 37.286 39.000 -1.310 0.000 1.041 355 F HN 0.026 nan 8.300 nan 0.000 0.512 356 N N -0.021 118.815 118.700 0.226 0.000 2.453 356 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 356 N C 1.767 177.428 175.510 0.252 0.000 1.041 356 N CA 0.664 53.989 53.050 0.457 0.000 0.900 356 N CB 0.034 38.744 38.487 0.371 0.000 0.961 356 N HN 0.260 nan 8.380 nan 0.000 0.443 357 A N 0.633 123.546 122.820 0.155 0.000 2.132 357 A HA 0.181 4.501 4.320 -0.000 0.000 0.213 357 A C 0.997 178.616 177.584 0.058 0.000 1.154 357 A CA -0.186 51.909 52.037 0.097 0.000 0.753 357 A CB -0.022 19.019 19.000 0.068 0.000 0.826 357 A HN 0.180 nan 8.150 nan 0.000 0.469 358 L N -0.003 121.235 121.223 0.025 0.000 2.499 358 L HA 0.265 4.605 4.340 -0.000 0.000 0.281 358 L C 1.251 178.186 176.870 0.109 0.000 1.234 358 L CA -0.096 54.734 54.840 -0.017 0.000 0.839 358 L CB 0.249 42.216 42.059 -0.153 0.000 1.104 358 L HN 0.332 nan 8.230 nan 0.000 0.500 359 G N 0.129 108.977 108.800 0.079 0.000 2.522 359 G HA2 0.168 4.128 3.960 -0.000 0.000 0.304 359 G HA3 0.168 4.128 3.960 -0.000 0.000 0.304 359 G C 0.127 175.143 174.900 0.193 0.000 1.210 359 G CA -0.400 44.770 45.100 0.117 0.000 0.960 359 G HN 0.686 nan 8.290 nan 0.000 0.497 360 D N -0.775 119.726 120.400 0.169 0.000 2.162 360 D HA -0.039 4.601 4.640 -0.000 0.000 0.203 360 D C 0.916 177.322 176.300 0.176 0.000 0.967 360 D CA 0.724 54.838 54.000 0.191 0.000 0.840 360 D CB 0.187 41.063 40.800 0.126 0.000 0.972 360 D HN 0.529 nan 8.370 nan 0.000 0.482 361 E N 0.983 121.253 120.200 0.117 0.000 2.217 361 E HA 0.076 4.426 4.350 -0.000 0.000 0.279 361 E C -0.683 175.968 176.600 0.086 0.000 1.068 361 E CA -0.454 56.001 56.400 0.091 0.000 0.882 361 E CB 0.406 30.143 29.700 0.061 0.000 1.039 361 E HN -0.118 nan 8.360 nan 0.000 0.418 362 L N 6.886 128.167 121.223 0.097 0.000 2.283 362 L HA 0.127 4.467 4.340 -0.000 0.000 0.287 362 L C 0.231 177.131 176.870 0.049 0.000 1.073 362 L CA 0.430 55.312 54.840 0.069 0.000 0.822 362 L CB 0.529 42.649 42.059 0.102 0.000 1.186 362 L HN 0.772 nan 8.230 nan 0.000 0.436 363 L N 4.950 126.199 121.223 0.043 0.000 2.121 363 L HA 0.102 4.442 4.340 -0.000 0.000 0.200 363 L C -0.223 176.723 176.870 0.127 0.000 1.077 363 L CA 0.474 55.354 54.840 0.067 0.000 0.766 363 L CB -0.197 41.893 42.059 0.052 0.000 0.931 363 L HN 0.523 nan 8.230 nan 0.000 0.452 364 Y N -0.063 120.210 120.300 -0.045 0.000 2.492 364 Y HA 0.569 5.119 4.550 -0.000 0.000 0.346 364 Y C -0.734 175.128 175.900 -0.062 0.000 0.997 364 Y CA -1.234 56.836 58.100 -0.049 0.000 1.025 364 Y CB 1.470 39.892 38.460 -0.064 0.000 1.263 364 Y HN -0.115 nan 8.280 nan 0.000 0.454 365 R N 4.263 124.303 120.500 -0.766 0.000 2.522 365 R HA 0.363 4.703 4.340 -0.000 0.000 0.283 365 R C -1.902 173.936 176.300 -0.769 0.000 1.074 365 R CA -0.477 55.281 56.100 -0.569 0.000 0.925 365 R CB 1.318 31.480 30.300 -0.229 0.000 1.205 365 R HN 0.936 nan 8.270 nan 0.000 0.436 366 D N 1.812 121.910 120.400 -0.504 0.000 2.801 366 D HA 0.254 4.894 4.640 -0.000 0.000 0.277 366 D C 0.960 177.206 176.300 -0.091 0.000 1.125 366 D CA -0.393 53.455 54.000 -0.254 0.000 1.102 366 D CB 0.097 40.815 40.800 -0.137 0.000 1.400 366 D HN 0.417 nan 8.370 nan 0.000 0.601 367 G N -1.202 107.574 108.800 -0.040 0.000 2.498 367 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 367 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 367 G C 0.801 175.682 174.900 -0.031 0.000 1.119 367 G CA 1.144 46.276 45.100 0.053 0.000 0.766 367 G HN 0.709 nan 8.290 nan 0.000 0.552 368 E N -1.397 118.541 120.200 -0.435 0.000 2.601 368 E HA 0.342 4.692 4.350 -0.000 0.000 0.219 368 E C 0.628 176.244 176.600 -1.639 0.000 0.964 368 E CA -0.427 55.325 56.400 -1.079 0.000 1.050 368 E CB 0.053 29.425 29.700 -0.545 0.000 1.068 368 E HN 0.493 nan 8.360 nan 0.000 0.496 369 M N -0.304 118.574 119.600 -1.203 0.000 2.562 369 M HA 0.501 4.981 4.480 -0.000 0.000 0.281 369 M C -2.246 173.883 176.300 -0.284 0.000 1.195 369 M CA -1.002 53.807 55.300 -0.818 0.000 0.888 369 M CB 2.368 34.749 32.600 -0.366 0.000 1.731 369 M HN 0.062 nan 8.290 nan 0.000 0.493 370 I N 2.735 123.238 120.570 -0.113 0.000 2.608 370 I HA 0.809 4.979 4.170 -0.000 0.000 0.295 370 I C -1.741 174.276 176.117 -0.167 0.000 1.049 370 I CA -0.983 60.234 61.300 -0.138 0.000 1.063 370 I CB 2.172 40.016 38.000 -0.260 0.000 1.248 370 I HN 0.692 nan 8.210 nan 0.000 0.424 371 V N 5.421 125.271 119.914 -0.107 0.000 2.577 371 V HA 0.573 4.693 4.120 -0.000 0.000 0.303 371 V C -0.181 175.872 176.094 -0.068 0.000 1.042 371 V CA -0.395 61.863 62.300 -0.071 0.000 0.872 371 V CB 1.825 33.660 31.823 0.019 0.000 0.998 371 V HN 0.862 nan 8.190 nan 0.000 0.423 372 T N 1.791 116.297 114.554 -0.080 0.000 2.887 372 T HA 0.811 5.161 4.350 -0.000 0.000 0.292 372 T C -0.691 174.000 174.700 -0.015 0.000 1.087 372 T CA -0.990 61.086 62.100 -0.039 0.000 1.009 372 T CB 2.488 71.327 68.868 -0.048 0.000 1.203 372 T HN 0.604 nan 8.240 nan 0.000 0.518 373 R N 0.217 120.725 120.500 0.014 0.000 2.494 373 R HA 0.666 5.006 4.340 -0.000 0.000 0.305 373 R C -0.410 175.910 176.300 0.032 0.000 0.959 373 R CA -0.732 55.378 56.100 0.016 0.000 0.864 373 R CB 1.060 31.371 30.300 0.019 0.000 1.159 373 R HN 0.582 nan 8.270 nan 0.000 0.446 374 R N 1.641 122.158 120.500 0.027 0.000 2.649 374 R HA 0.199 4.539 4.340 -0.000 0.000 0.270 374 R C 0.843 177.163 176.300 0.033 0.000 1.105 374 R CA -0.195 55.927 56.100 0.037 0.000 1.193 374 R CB 0.499 30.819 30.300 0.033 0.000 1.120 374 R HN 0.552 nan 8.270 nan 0.000 0.561 375 K N 0.915 121.337 120.400 0.036 0.000 2.288 375 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 375 K C 0.584 177.198 176.600 0.023 0.000 1.048 375 K CA 1.203 57.508 56.287 0.030 0.000 0.956 375 K CB 0.151 32.670 32.500 0.031 0.000 0.746 375 K HN 0.649 nan 8.250 nan 0.000 0.461 376 D N -0.167 120.247 120.400 0.023 0.000 2.336 376 D HA -0.023 4.617 4.640 -0.000 0.000 0.229 376 D C 1.150 177.460 176.300 0.016 0.000 1.061 376 D CA 0.855 54.866 54.000 0.018 0.000 0.875 376 D CB 0.106 40.918 40.800 0.019 0.000 0.904 376 D HN 0.285 nan 8.370 nan 0.000 0.525 377 G N 0.482 109.291 108.800 0.016 0.000 2.225 377 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 377 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 377 G C 0.489 175.393 174.900 0.007 0.000 0.988 377 G CA 0.530 45.637 45.100 0.011 0.000 0.625 377 G HN 0.841 nan 8.290 nan 0.000 0.527 378 S N 0.608 116.315 115.700 0.011 0.000 2.584 378 S HA 0.645 5.115 4.470 -0.000 0.000 0.270 378 S C 0.335 174.934 174.600 -0.002 0.000 1.346 378 S CA -0.228 57.977 58.200 0.008 0.000 1.018 378 S CB 1.345 64.555 63.200 0.018 0.000 0.899 378 S HN 0.565 nan 8.310 nan 0.000 0.542 379 I N 1.095 121.655 120.570 -0.017 0.000 2.530 379 I HA 0.649 4.819 4.170 -0.000 0.000 0.297 379 I C 0.022 176.111 176.117 -0.048 0.000 1.011 379 I CA -0.782 60.499 61.300 -0.032 0.000 1.107 379 I CB 1.301 39.275 38.000 -0.044 0.000 1.285 379 I HN 0.957 nan 8.210 nan 0.000 0.436 380 A N 4.651 127.433 122.820 -0.063 0.000 2.375 380 A HA 0.867 5.187 4.320 -0.000 0.000 0.295 380 A C -0.843 176.660 177.584 -0.135 0.000 1.066 380 A CA -0.507 51.475 52.037 -0.093 0.000 0.722 380 A CB 1.511 20.467 19.000 -0.073 0.000 1.206 380 A HN 0.819 nan 8.150 nan 0.000 0.435 381 A N 2.019 124.744 122.820 -0.157 0.000 2.356 381 A HA 0.721 5.041 4.320 -0.000 0.000 0.310 381 A C -0.838 176.622 177.584 -0.207 0.000 1.075 381 A CA -0.468 51.462 52.037 -0.177 0.000 0.746 381 A CB 1.279 20.196 19.000 -0.138 0.000 1.221 381 A HN 1.163 nan 8.150 nan 0.000 0.443 382 V N 3.294 123.058 119.914 -0.250 0.000 2.435 382 V HA 0.495 4.615 4.120 -0.000 0.000 0.290 382 V C -0.536 175.568 176.094 0.017 0.000 1.030 382 V CA -0.271 61.937 62.300 -0.153 0.000 0.881 382 V CB 1.093 32.679 31.823 -0.394 0.000 0.983 382 V HN 0.756 nan 8.190 nan 0.000 0.445 383 L N 4.878 126.131 121.223 0.051 0.000 2.342 383 L HA 0.749 5.089 4.340 -0.000 0.000 0.271 383 L C -0.725 176.283 176.870 0.229 0.000 1.008 383 L CA -0.092 54.699 54.840 -0.082 0.000 0.818 383 L CB 1.825 43.799 42.059 -0.141 0.000 1.296 383 L HN 0.834 nan 8.230 nan 0.000 0.427 384 W N 0.834 122.161 121.300 0.044 0.000 3.032 384 W HA 0.562 5.222 4.660 -0.000 0.000 0.335 384 W C -0.800 175.747 176.519 0.046 0.000 1.154 384 W CA -0.808 56.580 57.345 0.071 0.000 1.204 384 W CB 1.079 30.599 29.460 0.101 0.000 1.416 384 W HN 0.460 nan 8.180 nan 0.000 0.521 385 N N 3.320 122.156 118.700 0.227 0.000 2.851 385 N HA 0.230 4.970 4.740 -0.000 0.000 0.248 385 N C -1.545 174.068 175.510 0.172 0.000 1.221 385 N CA -0.555 52.566 53.050 0.118 0.000 0.847 385 N CB 0.613 39.138 38.487 0.063 0.000 1.150 385 N HN 0.637 nan 8.380 nan 0.000 0.507 386 L N 3.813 125.170 121.223 0.223 0.000 2.410 386 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 386 L C -1.022 175.914 176.870 0.110 0.000 1.152 386 L CA 0.216 55.164 54.840 0.181 0.000 0.855 386 L CB 1.050 43.216 42.059 0.179 0.000 1.129 386 L HN 0.160 nan 8.230 nan 0.000 0.463 387 V N 7.291 127.266 119.914 0.101 0.000 2.498 387 V HA 0.213 4.333 4.120 -0.000 0.000 0.283 387 V C 0.555 176.694 176.094 0.076 0.000 1.015 387 V CA -0.212 62.131 62.300 0.073 0.000 0.867 387 V CB 1.233 33.093 31.823 0.060 0.000 1.025 387 V HN 0.922 nan 8.190 nan 0.000 0.441 388 M N 1.830 121.474 119.600 0.073 0.000 2.509 388 M HA 0.169 4.649 4.480 -0.000 0.000 0.250 388 M C 1.004 177.333 176.300 0.049 0.000 1.132 388 M CA 0.561 55.908 55.300 0.078 0.000 1.080 388 M CB 0.307 32.966 32.600 0.098 0.000 1.408 388 M HN 0.778 nan 8.290 nan 0.000 0.484 389 E N 1.195 121.418 120.200 0.038 0.000 2.283 389 E HA 0.307 4.657 4.350 -0.000 0.000 0.271 389 E C -0.866 175.748 176.600 0.023 0.000 1.031 389 E CA -0.573 55.841 56.400 0.024 0.000 0.868 389 E CB 1.297 31.007 29.700 0.017 0.000 1.094 389 E HN 0.130 nan 8.360 nan 0.000 0.401 390 K N 0.273 120.682 120.400 0.015 0.000 2.180 390 K HA 0.468 4.788 4.320 -0.000 0.000 0.251 390 K C 0.221 176.828 176.600 0.012 0.000 1.014 390 K CA 0.531 56.826 56.287 0.014 0.000 0.913 390 K CB 0.553 33.057 32.500 0.006 0.000 1.008 390 K HN 0.857 nan 8.250 nan 0.000 0.490 391 G N 1.064 109.871 108.800 0.013 0.000 2.587 391 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 391 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 391 G C -1.212 173.696 174.900 0.013 0.000 1.236 391 G CA -0.891 44.215 45.100 0.009 0.000 0.820 391 G HN 0.537 nan 8.290 nan 0.000 0.645 392 E N -0.483 119.721 120.200 0.008 0.000 2.303 392 E HA 0.773 5.123 4.350 -0.000 0.000 0.254 392 E C 1.071 177.673 176.600 0.004 0.000 0.979 392 E CA 0.109 56.513 56.400 0.007 0.000 0.843 392 E CB 1.489 31.190 29.700 0.001 0.000 1.245 392 E HN 2.131 nan 8.360 nan 0.000 0.413 393 G N 0.214 109.016 108.800 0.003 0.000 2.514 393 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.265 393 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.265 393 G C 0.191 175.095 174.900 0.007 0.000 1.150 393 G CA -0.173 44.928 45.100 0.002 0.000 0.959 393 G HN 0.780 nan 8.290 nan 0.000 0.556 394 L N 0.050 121.276 121.223 0.006 0.000 3.737 394 L HA -0.200 4.140 4.340 -0.000 0.000 0.418 394 L C 1.657 178.534 176.870 0.013 0.000 1.216 394 L CA 1.307 56.153 54.840 0.010 0.000 0.915 394 L CB -2.034 40.035 42.059 0.017 0.000 1.834 394 L HN 1.469 nan 8.230 nan 0.000 0.943 395 T N -3.114 111.444 114.554 0.007 0.000 2.833 395 T HA 0.505 4.855 4.350 -0.000 0.000 0.292 395 T C 0.081 174.779 174.700 -0.003 0.000 1.031 395 T CA -0.510 61.594 62.100 0.006 0.000 0.937 395 T CB 2.246 71.115 68.868 0.003 0.000 1.256 395 T HN 0.259 nan 8.240 nan 0.000 0.551 396 K N 0.462 120.855 120.400 -0.011 0.000 2.690 396 K HA 0.189 4.509 4.320 -0.000 0.000 0.264 396 K C -1.044 175.535 176.600 -0.035 0.000 1.040 396 K CA -0.312 55.960 56.287 -0.026 0.000 0.946 396 K CB 1.370 33.850 32.500 -0.034 0.000 1.268 396 K HN 0.722 nan 8.250 nan 0.000 0.473 397 E N 2.255 122.434 120.200 -0.036 0.000 2.354 397 E HA 0.231 4.581 4.350 -0.000 0.000 0.269 397 E C -0.694 175.872 176.600 -0.057 0.000 1.036 397 E CA -0.480 55.895 56.400 -0.042 0.000 0.876 397 E CB 1.900 31.578 29.700 -0.036 0.000 1.009 397 E HN 0.193 nan 8.360 nan 0.000 0.416 398 V N 3.668 123.543 119.914 -0.065 0.000 2.569 398 V HA 0.105 4.225 4.120 -0.000 0.000 0.301 398 V C -0.643 175.403 176.094 -0.080 0.000 1.044 398 V CA -0.964 61.287 62.300 -0.083 0.000 0.874 398 V CB 1.776 33.537 31.823 -0.104 0.000 1.002 398 V HN 0.548 nan 8.190 nan 0.000 0.424 399 Q N 4.370 124.120 119.800 -0.083 0.000 2.400 399 Q HA 0.513 4.853 4.340 -0.000 0.000 0.255 399 Q C -1.076 174.865 176.000 -0.098 0.000 1.008 399 Q CA -0.607 55.151 55.803 -0.075 0.000 0.841 399 Q CB 2.480 31.178 28.738 -0.067 0.000 1.220 399 Q HN 0.561 nan 8.270 nan 0.000 0.474 400 L N 3.292 124.460 121.223 -0.092 0.000 2.280 400 L HA 0.340 4.680 4.340 -0.000 0.000 0.287 400 L C -0.831 175.989 176.870 -0.083 0.000 1.023 400 L CA -0.578 54.189 54.840 -0.121 0.000 0.819 400 L CB 1.748 43.733 42.059 -0.123 0.000 1.212 400 L HN 0.311 nan 8.230 nan 0.000 0.420 401 V N 7.224 127.083 119.914 -0.091 0.000 2.277 401 V HA 0.355 4.475 4.120 -0.000 0.000 0.269 401 V C 0.075 176.127 176.094 -0.071 0.000 1.036 401 V CA -0.340 61.940 62.300 -0.033 0.000 0.821 401 V CB 0.799 32.630 31.823 0.012 0.000 1.052 401 V HN 0.527 nan 8.190 nan 0.000 0.462 402 I N 8.442 128.961 120.570 -0.085 0.000 2.315 402 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 402 I C -2.005 174.065 176.117 -0.079 0.000 1.006 402 I CA -1.888 59.361 61.300 -0.085 0.000 1.265 402 I CB 1.673 39.619 38.000 -0.089 0.000 1.387 402 I HN 0.379 nan 8.210 nan 0.000 0.475 403 P HA 0.139 nan 4.420 nan 0.000 0.276 403 P C -0.702 176.570 177.300 -0.046 0.000 1.235 403 P CA -0.065 63.006 63.100 -0.047 0.000 0.772 403 P CB 1.619 33.302 31.700 -0.029 0.000 0.871 404 V N 2.763 122.647 119.914 -0.049 0.000 2.735 404 V HA 0.207 4.327 4.120 -0.000 0.000 0.310 404 V C 1.274 177.350 176.094 -0.030 0.000 1.061 404 V CA -0.159 62.115 62.300 -0.043 0.000 0.913 404 V CB 2.024 33.810 31.823 -0.061 0.000 1.005 404 V HN 0.559 nan 8.190 nan 0.000 0.428 405 S N 2.596 118.284 115.700 -0.020 0.000 2.671 405 S HA 0.168 4.638 4.470 -0.000 0.000 0.220 405 S C 0.934 175.528 174.600 -0.010 0.000 0.951 405 S CA 0.792 58.985 58.200 -0.012 0.000 0.932 405 S CB 0.020 63.216 63.200 -0.006 0.000 0.777 405 S HN 0.840 nan 8.310 nan 0.000 0.508 406 E N -1.045 119.146 120.200 -0.014 0.000 2.940 406 E HA 0.224 4.574 4.350 -0.000 0.000 0.203 406 E C 0.921 177.516 176.600 -0.009 0.000 0.995 406 E CA 0.570 56.965 56.400 -0.009 0.000 1.396 406 E CB 0.548 30.245 29.700 -0.005 0.000 1.310 406 E HN 0.250 nan 8.360 nan 0.000 0.613 407 S N -1.324 114.366 115.700 -0.016 0.000 1.248 407 S HA -0.149 4.321 4.470 -0.000 0.000 0.252 407 S C -0.648 173.945 174.600 -0.012 0.000 0.593 407 S CA 0.588 58.780 58.200 -0.014 0.000 1.008 407 S CB -1.535 61.661 63.200 -0.006 0.000 0.983 407 S HN 0.516 nan 8.310 nan 0.000 0.490 408 A N 1.137 123.955 122.820 -0.003 0.000 2.355 408 A HA 0.814 5.134 4.320 -0.000 0.000 0.317 408 A C -0.810 176.786 177.584 0.019 0.000 1.094 408 A CA 0.011 52.052 52.037 0.007 0.000 0.764 408 A CB 2.269 21.278 19.000 0.015 0.000 1.230 408 A HN 1.101 nan 8.150 nan 0.000 0.448 409 V N 2.453 122.383 119.914 0.027 0.000 2.668 409 V HA 0.431 4.551 4.120 -0.000 0.000 0.304 409 V C -1.530 174.614 176.094 0.082 0.000 1.071 409 V CA -0.397 61.925 62.300 0.036 0.000 0.894 409 V CB 1.748 33.560 31.823 -0.017 0.000 1.008 409 V HN 0.858 nan 8.190 nan 0.000 0.425 410 F N 6.912 126.842 119.950 -0.033 0.000 2.411 410 F HA 0.631 5.158 4.527 -0.000 0.000 0.355 410 F C -0.077 175.699 175.800 -0.039 0.000 1.117 410 F CA -0.581 57.399 58.000 -0.033 0.000 1.139 410 F CB 0.768 39.752 39.000 -0.027 0.000 1.120 410 F HN 0.343 nan 8.300 nan 0.000 0.493 411 I N 6.898 127.108 120.570 -0.599 0.000 2.330 411 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 411 I C -0.392 175.306 176.117 -0.698 0.000 1.001 411 I CA -0.697 60.314 61.300 -0.482 0.000 1.193 411 I CB 1.233 39.054 38.000 -0.299 0.000 1.345 411 I HN 0.505 nan 8.210 nan 0.000 0.461 412 K N 7.243 127.362 120.400 -0.469 0.000 2.206 412 K HA 0.567 4.887 4.320 -0.000 0.000 0.264 412 K C -0.766 175.703 176.600 -0.217 0.000 0.967 412 K CA -0.733 55.362 56.287 -0.321 0.000 0.844 412 K CB 1.676 34.111 32.500 -0.108 0.000 1.099 412 K HN 0.569 nan 8.250 nan 0.000 0.441 413 R N 3.064 123.450 120.500 -0.190 0.000 2.686 413 R HA 0.260 4.600 4.340 -0.000 0.000 0.283 413 R C -1.357 174.848 176.300 -0.158 0.000 0.978 413 R CA -0.535 55.457 56.100 -0.181 0.000 0.897 413 R CB 1.689 31.901 30.300 -0.147 0.000 1.192 413 R HN 0.617 nan 8.270 nan 0.000 0.457 414 Q N 4.171 123.824 119.800 -0.245 0.000 2.290 414 Q HA 0.320 4.660 4.340 -0.000 0.000 0.269 414 Q C -1.086 174.838 176.000 -0.126 0.000 1.016 414 Q CA -0.835 54.862 55.803 -0.177 0.000 0.754 414 Q CB 2.298 30.890 28.738 -0.243 0.000 1.247 414 Q HN 0.596 nan 8.270 nan 0.000 0.451 415 I N 1.361 121.991 120.570 0.100 0.000 2.377 415 I HA 0.612 4.782 4.170 -0.000 0.000 0.293 415 I C -0.898 175.410 176.117 0.319 0.000 0.987 415 I CA -0.725 60.690 61.300 0.192 0.000 1.185 415 I CB 1.635 39.725 38.000 0.150 0.000 1.341 415 I HN 0.307 nan 8.210 nan 0.000 0.455 416 V N 6.397 126.524 119.914 0.356 0.000 2.444 416 V HA 0.787 4.907 4.120 -0.000 0.000 0.294 416 V C -0.963 175.245 176.094 0.191 0.000 1.022 416 V CA 0.005 62.437 62.300 0.219 0.000 0.850 416 V CB 0.875 32.703 31.823 0.008 0.000 0.992 416 V HN 1.132 nan 8.190 nan 0.000 0.426 417 N N 3.702 122.502 118.700 0.166 0.000 3.630 417 N HA 0.445 5.185 4.740 -0.000 0.000 0.345 417 N C 0.541 176.100 175.510 0.082 0.000 1.621 417 N CA -0.268 52.856 53.050 0.124 0.000 0.678 417 N CB 0.347 38.910 38.487 0.127 0.000 2.628 417 N HN 0.352 nan 8.380 nan 0.000 0.616 418 E N -0.553 119.680 120.200 0.055 0.000 2.208 418 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 418 E C 1.026 177.619 176.600 -0.012 0.000 0.988 418 E CA 1.222 57.653 56.400 0.052 0.000 0.828 418 E CB -0.003 29.726 29.700 0.048 0.000 0.763 418 E HN 0.508 nan 8.360 nan 0.000 0.478 419 Q N -0.924 118.805 119.800 -0.118 0.000 2.287 419 Q HA 0.115 4.455 4.340 -0.000 0.000 0.201 419 Q C 0.042 175.867 176.000 -0.292 0.000 0.946 419 Q CA 0.615 56.238 55.803 -0.300 0.000 0.868 419 Q CB 0.281 28.686 28.738 -0.555 0.000 0.967 419 Q HN 0.241 nan 8.270 nan 0.000 0.516 420 Y N -0.918 119.416 120.300 0.056 0.000 2.352 420 Y HA 0.445 4.995 4.550 -0.000 0.000 0.326 420 Y C 1.309 177.242 175.900 0.054 0.000 1.166 420 Y CA -0.406 57.745 58.100 0.085 0.000 1.182 420 Y CB 1.675 40.212 38.460 0.129 0.000 1.216 420 Y HN 0.298 nan 8.280 nan 0.000 0.474 421 G N 2.237 111.172 108.800 0.225 0.000 2.168 421 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.257 421 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.257 421 G C -0.273 174.630 174.900 0.005 0.000 0.997 421 G CA 0.399 45.512 45.100 0.022 0.000 0.708 421 G HN 0.741 nan 8.290 nan 0.000 0.520 422 N N -0.262 118.484 118.700 0.077 0.000 2.706 422 N HA 0.627 5.367 4.740 -0.000 0.000 0.240 422 N C 1.294 176.855 175.510 0.085 0.000 1.039 422 N CA 0.276 53.372 53.050 0.076 0.000 0.888 422 N CB 0.447 38.988 38.487 0.090 0.000 1.128 422 N HN 0.276 nan 8.380 nan 0.000 0.512 423 A N 2.480 125.350 122.820 0.084 0.000 1.968 423 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 423 A C 1.824 179.402 177.584 -0.009 0.000 1.169 423 A CA 0.490 52.603 52.037 0.126 0.000 0.638 423 A CB -0.611 18.576 19.000 0.312 0.000 0.812 423 A HN 0.898 nan 8.150 nan 0.000 0.446 424 W N 1.293 122.254 121.300 -0.566 0.000 2.335 424 W HA -0.243 4.417 4.660 0.000 0.000 0.311 424 W C 2.377 178.863 176.519 -0.055 0.000 1.213 424 W CA 2.292 59.264 57.345 -0.622 0.000 1.274 424 W CB -0.233 28.859 29.460 -0.612 0.000 1.148 424 W HN 0.317 nan 8.180 nan 0.000 0.498 425 R N 0.226 120.694 120.500 -0.055 0.000 2.091 425 R HA -0.182 4.157 4.340 -0.000 0.000 0.238 425 R C 1.724 177.943 176.300 -0.136 0.000 1.136 425 R CA 2.384 58.365 56.100 -0.198 0.000 0.959 425 R CB -0.878 29.392 30.300 -0.050 0.000 0.856 425 R HN 0.258 nan 8.270 nan 0.000 0.437 426 V N -0.181 119.728 119.914 -0.007 0.000 2.548 426 V HA -0.175 3.945 4.120 -0.000 0.000 0.249 426 V C 1.940 178.078 176.094 0.074 0.000 1.055 426 V CA 1.484 63.803 62.300 0.031 0.000 1.065 426 V CB -0.731 31.141 31.823 0.082 0.000 0.681 426 V HN 0.523 nan 8.190 nan 0.000 0.462 427 W N 1.596 122.869 121.300 -0.046 0.000 2.374 427 W HA -0.158 4.502 4.660 -0.000 0.000 0.288 427 W C 2.198 178.669 176.519 -0.079 0.000 1.218 427 W CA 1.527 58.885 57.345 0.022 0.000 1.245 427 W CB -0.047 29.547 29.460 0.225 0.000 1.126 427 W HN 0.104 nan 8.180 nan 0.000 0.545 428 K N -0.088 120.125 120.400 -0.311 0.000 2.103 428 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 428 K C 2.107 178.490 176.600 -0.362 0.000 1.052 428 K CA 1.723 57.695 56.287 -0.525 0.000 0.945 428 K CB -0.351 31.840 32.500 -0.515 0.000 0.722 428 K HN 0.196 nan 8.250 nan 0.000 0.443 429 Q N -0.057 119.604 119.800 -0.232 0.000 2.226 429 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 429 Q C 1.550 177.462 176.000 -0.148 0.000 0.975 429 Q CA 1.258 56.965 55.803 -0.159 0.000 0.866 429 Q CB 0.036 28.716 28.738 -0.098 0.000 0.915 429 Q HN 0.326 nan 8.270 nan 0.000 0.440 430 M N -1.450 118.049 119.600 -0.168 0.000 2.561 430 M HA 0.150 4.630 4.480 -0.000 0.000 0.238 430 M C 0.605 176.798 176.300 -0.179 0.000 1.131 430 M CA 0.577 55.800 55.300 -0.128 0.000 1.046 430 M CB 0.902 33.464 32.600 -0.065 0.000 1.532 430 M HN 0.320 nan 8.290 nan 0.000 0.497 431 G N 1.331 109.970 108.800 -0.268 0.000 2.131 431 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.201 431 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.201 431 G C 0.042 174.695 174.900 -0.411 0.000 1.000 431 G CA -0.364 44.576 45.100 -0.268 0.000 0.680 431 G HN 0.465 nan 8.290 nan 0.000 0.514 432 R N -1.390 118.655 120.500 -0.758 0.000 3.158 432 R HA -0.160 4.180 4.340 -0.000 0.000 0.244 432 R C -2.121 173.849 176.300 -0.549 0.000 0.900 432 R CA 0.793 56.083 56.100 -1.350 0.000 0.618 432 R CB -1.412 28.212 30.300 -1.126 0.000 1.061 432 R HN 0.507 nan 8.270 nan 0.000 0.471 433 P HA -0.070 nan 4.420 nan 0.000 0.261 433 P C 0.257 177.657 177.300 0.166 0.000 1.203 433 P CA 0.375 63.471 63.100 -0.008 0.000 0.767 433 P CB 0.587 32.323 31.700 0.059 0.000 0.785 434 R N 2.261 122.702 120.500 -0.097 0.000 2.091 434 R HA -0.068 4.272 4.340 -0.000 0.000 0.238 434 R C 0.289 176.314 176.300 -0.459 0.000 1.136 434 R CA 1.437 57.288 56.100 -0.415 0.000 0.959 434 R CB -0.245 29.336 30.300 -1.198 0.000 0.856 434 R HN 0.443 nan 8.270 nan 0.000 0.437 435 F N 1.281 121.317 119.950 0.142 0.000 2.622 435 F HA 0.338 4.865 4.527 -0.000 0.000 0.338 435 F C -2.083 173.771 175.800 0.090 0.000 1.334 435 F CA -3.354 54.706 58.000 0.100 0.000 1.179 435 F CB 0.477 39.521 39.000 0.074 0.000 1.471 435 F HN -0.144 nan 8.300 nan 0.000 0.576 436 P HA 0.194 nan 4.420 nan 0.000 0.272 436 P C 0.253 177.611 177.300 0.096 0.000 1.223 436 P CA -0.147 63.021 63.100 0.112 0.000 0.784 436 P CB 1.212 32.946 31.700 0.056 0.000 0.923 437 S N 2.085 117.832 115.700 0.078 0.000 2.598 437 S HA 0.089 4.559 4.470 -0.000 0.000 0.256 437 S C 1.343 175.971 174.600 0.048 0.000 1.350 437 S CA -0.324 57.917 58.200 0.069 0.000 0.984 437 S CB 0.539 63.772 63.200 0.055 0.000 0.930 437 S HN 0.389 nan 8.310 nan 0.000 0.577 438 R N 0.248 120.783 120.500 0.058 0.000 2.092 438 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 438 R C 2.550 178.870 176.300 0.033 0.000 1.119 438 R CA 1.469 57.602 56.100 0.055 0.000 0.970 438 R CB -0.516 29.822 30.300 0.062 0.000 0.864 438 R HN 0.647 nan 8.270 nan 0.000 0.440 439 Q N 0.549 120.369 119.800 0.033 0.000 2.050 439 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 439 Q C 2.119 178.136 176.000 0.028 0.000 0.980 439 Q CA 2.025 57.846 55.803 0.031 0.000 0.840 439 Q CB -0.361 28.395 28.738 0.030 0.000 0.898 439 Q HN 0.359 nan 8.270 nan 0.000 0.424 440 A N -0.205 122.631 122.820 0.027 0.000 1.933 440 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 440 A C 2.310 179.905 177.584 0.019 0.000 1.175 440 A CA 1.446 53.503 52.037 0.034 0.000 0.628 440 A CB -0.733 18.293 19.000 0.044 0.000 0.814 440 A HN 0.231 nan 8.150 nan 0.000 0.444 441 V N 0.137 120.027 119.914 -0.040 0.000 2.343 441 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 441 V C 2.598 178.681 176.094 -0.018 0.000 1.051 441 V CA 2.138 64.371 62.300 -0.111 0.000 1.036 441 V CB -0.657 31.009 31.823 -0.261 0.000 0.654 441 V HN 0.480 nan 8.190 nan 0.000 0.451 442 E N -0.027 120.179 120.200 0.010 0.000 2.077 442 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 442 E C 2.361 178.987 176.600 0.044 0.000 0.989 442 E CA 1.687 58.105 56.400 0.029 0.000 0.800 442 E CB -0.785 28.934 29.700 0.032 0.000 0.746 442 E HN 0.537 nan 8.360 nan 0.000 0.452 443 T N 1.657 116.240 114.554 0.048 0.000 2.746 443 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 443 T C 2.033 176.784 174.700 0.085 0.000 1.039 443 T CA 0.831 62.968 62.100 0.063 0.000 1.142 443 T CB -0.233 68.671 68.868 0.059 0.000 0.866 443 T HN 0.090 nan 8.240 nan 0.000 0.444 444 L N 0.471 121.752 121.223 0.096 0.000 2.079 444 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 444 L C 2.849 179.799 176.870 0.134 0.000 1.081 444 L CA 1.356 56.281 54.840 0.143 0.000 0.752 444 L CB -0.480 41.683 42.059 0.173 0.000 0.896 444 L HN 0.187 nan 8.230 nan 0.000 0.433 445 R N -0.053 120.501 120.500 0.089 0.000 2.081 445 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 445 R C 2.301 178.657 176.300 0.092 0.000 1.131 445 R CA 1.552 57.697 56.100 0.076 0.000 0.960 445 R CB -0.109 30.215 30.300 0.039 0.000 0.856 445 R HN 0.405 nan 8.270 nan 0.000 0.436 446 Q N -0.346 119.506 119.800 0.088 0.000 2.050 446 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 446 Q C 2.058 178.130 176.000 0.119 0.000 0.980 446 Q CA 1.649 57.506 55.803 0.091 0.000 0.840 446 Q CB 0.113 28.899 28.738 0.079 0.000 0.898 446 Q HN 0.221 nan 8.270 nan 0.000 0.424 447 V N 0.231 120.222 119.914 0.129 0.000 2.667 447 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 447 V C 1.934 178.128 176.094 0.167 0.000 1.065 447 V CA 1.436 63.827 62.300 0.151 0.000 1.083 447 V CB -0.349 31.553 31.823 0.133 0.000 0.692 447 V HN 0.425 nan 8.190 nan 0.000 0.468 448 A N -1.021 121.901 122.820 0.170 0.000 2.178 448 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 448 A C 1.238 178.982 177.584 0.266 0.000 1.157 448 A CA 0.644 52.802 52.037 0.203 0.000 0.689 448 A CB -0.260 18.870 19.000 0.216 0.000 0.787 448 A HN 0.548 nan 8.150 nan 0.000 0.465 449 Q N 0.185 120.132 119.800 0.244 0.000 2.352 449 Q HA 0.286 4.626 4.340 -0.000 0.000 0.260 449 Q C -2.539 173.612 176.000 0.251 0.000 0.976 449 Q CA -2.292 53.687 55.803 0.294 0.000 0.881 449 Q CB -0.216 28.631 28.738 0.181 0.000 1.235 449 Q HN 0.181 nan 8.270 nan 0.000 0.419 450 P HA -0.041 nan 4.420 nan 0.000 0.268 450 P C -0.288 177.102 177.300 0.151 0.000 1.205 450 P CA 0.080 63.347 63.100 0.278 0.000 0.771 450 P CB 0.408 32.409 31.700 0.502 0.000 0.858 451 H N 2.403 121.494 119.070 0.034 0.000 2.764 451 H HA 0.184 4.740 4.556 -0.000 0.000 0.341 451 H C -0.808 174.449 175.328 -0.117 0.000 1.072 451 H CA 0.325 56.258 56.048 -0.193 0.000 1.444 451 H CB 0.513 29.867 29.762 -0.680 0.000 1.458 451 H HN 0.057 nan 8.280 nan 0.000 0.572 452 V N 7.489 127.054 119.914 -0.583 0.000 2.487 452 V HA 0.304 4.424 4.120 -0.000 0.000 0.298 452 V C 0.051 176.039 176.094 -0.178 0.000 1.028 452 V CA -0.622 61.538 62.300 -0.235 0.000 0.860 452 V CB 1.599 33.330 31.823 -0.153 0.000 0.991 452 V HN 0.733 nan 8.190 nan 0.000 0.427 453 M N 4.198 123.762 119.600 -0.061 0.000 2.393 453 M HA 0.650 5.130 4.480 -0.000 0.000 0.316 453 M C -0.273 175.955 176.300 -0.119 0.000 1.087 453 M CA -0.344 54.930 55.300 -0.044 0.000 0.937 453 M CB 2.625 35.221 32.600 -0.006 0.000 1.668 453 M HN 0.826 nan 8.290 nan 0.000 0.438 454 T N -0.317 114.163 114.554 -0.124 0.000 2.916 454 T HA 0.896 5.246 4.350 -0.000 0.000 0.292 454 T C -1.018 173.553 174.700 -0.216 0.000 1.055 454 T CA -0.836 61.106 62.100 -0.263 0.000 1.009 454 T CB 2.265 71.052 68.868 -0.136 0.000 1.118 454 T HN 0.802 nan 8.240 nan 0.000 0.497 455 E N 0.289 120.281 120.200 -0.346 0.000 2.401 455 E HA 0.426 4.776 4.350 -0.000 0.000 0.280 455 E C -1.418 175.089 176.600 -0.155 0.000 1.039 455 E CA -1.136 55.164 56.400 -0.166 0.000 0.814 455 E CB 1.528 31.160 29.700 -0.114 0.000 1.275 455 E HN 0.702 nan 8.360 nan 0.000 0.448 456 Q N 1.157 120.955 119.800 -0.003 0.000 2.245 456 Q HA 0.554 4.894 4.340 -0.000 0.000 0.256 456 Q C -1.213 174.784 176.000 -0.006 0.000 0.942 456 Q CA -0.922 54.907 55.803 0.043 0.000 0.896 456 Q CB 1.549 30.344 28.738 0.094 0.000 1.272 456 Q HN 0.533 nan 8.270 nan 0.000 0.442 457 R N 1.867 122.360 120.500 -0.012 0.000 2.584 457 R HA 0.369 4.709 4.340 -0.000 0.000 0.276 457 R C -1.742 174.543 176.300 -0.025 0.000 1.046 457 R CA -0.497 55.584 56.100 -0.030 0.000 0.906 457 R CB 1.454 31.719 30.300 -0.059 0.000 1.215 457 R HN 0.599 nan 8.270 nan 0.000 0.449 458 R N 2.462 122.947 120.500 -0.025 0.000 2.265 458 R HA 0.531 4.871 4.340 -0.000 0.000 0.314 458 R C -0.529 175.741 176.300 -0.050 0.000 1.053 458 R CA -0.139 55.945 56.100 -0.026 0.000 0.931 458 R CB 1.346 31.637 30.300 -0.014 0.000 1.024 458 R HN 0.784 nan 8.270 nan 0.000 0.457 459 A N 2.682 125.468 122.820 -0.057 0.000 2.545 459 A HA -0.012 4.308 4.320 -0.000 0.000 0.253 459 A C 0.665 178.207 177.584 -0.070 0.000 1.074 459 A CA 0.265 52.250 52.037 -0.086 0.000 0.760 459 A CB -0.031 18.928 19.000 -0.068 0.000 1.005 459 A HN 0.802 nan 8.150 nan 0.000 0.506 460 T N 1.375 115.870 114.554 -0.099 0.000 4.475 460 T HA 0.323 4.673 4.350 -0.000 0.000 0.254 460 T C -0.196 174.493 174.700 -0.019 0.000 1.160 460 T CA 0.164 62.247 62.100 -0.030 0.000 1.091 460 T CB -1.052 67.851 68.868 0.058 0.000 1.377 460 T HN 0.712 nan 8.240 nan 0.000 1.057 461 D N 1.309 121.695 120.400 -0.023 0.000 3.335 461 D HA -0.118 4.522 4.640 -0.000 0.000 0.254 461 D C 1.002 177.289 176.300 -0.022 0.000 1.055 461 D CA 0.759 54.751 54.000 -0.013 0.000 0.971 461 D CB -1.479 39.323 40.800 0.003 0.000 0.990 461 D HN 1.121 nan 8.370 nan 0.000 0.423 462 G N -0.519 108.262 108.800 -0.032 0.000 2.361 462 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.294 462 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.294 462 G C 0.226 175.094 174.900 -0.054 0.000 1.004 462 G CA 0.712 45.790 45.100 -0.037 0.000 0.870 462 G HN 0.624 nan 8.290 nan 0.000 0.510 463 V N -0.727 119.133 119.914 -0.091 0.000 3.049 463 V HA 0.778 4.898 4.120 -0.000 0.000 0.309 463 V C -0.428 175.487 176.094 -0.299 0.000 1.148 463 V CA -0.923 61.289 62.300 -0.147 0.000 0.990 463 V CB 2.429 34.202 31.823 -0.083 0.000 1.039 463 V HN 0.263 nan 8.190 nan 0.000 0.430 464 I N 2.955 123.326 120.570 -0.332 0.000 2.534 464 I HA 0.459 4.629 4.170 -0.000 0.000 0.288 464 I C -0.945 174.950 176.117 -0.370 0.000 1.077 464 I CA -0.356 60.705 61.300 -0.397 0.000 1.051 464 I CB 1.772 39.649 38.000 -0.204 0.000 1.234 464 I HN 0.639 nan 8.210 nan 0.000 0.425 465 H N 7.831 126.867 119.070 -0.057 0.000 2.818 465 H HA 0.350 4.906 4.556 -0.000 0.000 0.269 465 H C -0.676 174.612 175.328 -0.067 0.000 1.277 465 H CA -0.551 55.459 56.048 -0.063 0.000 1.290 465 H CB 0.162 29.891 29.762 -0.055 0.000 1.479 465 H HN 0.311 nan 8.280 nan 0.000 0.507 466 L N 2.701 123.919 121.223 -0.009 0.000 2.315 466 L HA 0.098 4.438 4.340 -0.000 0.000 0.283 466 L C 0.951 177.802 176.870 -0.032 0.000 1.089 466 L CA -0.335 54.481 54.840 -0.039 0.000 0.833 466 L CB 0.787 42.802 42.059 -0.073 0.000 1.170 466 L HN 0.429 nan 8.230 nan 0.000 0.442 467 S N 5.821 121.504 115.700 -0.027 0.000 2.430 467 S HA 0.578 5.048 4.470 -0.000 0.000 0.289 467 S C -0.523 174.050 174.600 -0.044 0.000 1.143 467 S CA -0.584 57.596 58.200 -0.034 0.000 1.067 467 S CB 0.245 63.429 63.200 -0.026 0.000 0.964 467 S HN 0.473 nan 8.310 nan 0.000 0.485 468 I N 5.049 125.588 120.570 -0.052 0.000 2.410 468 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 468 I C -0.850 175.241 176.117 -0.044 0.000 1.009 468 I CA -0.934 60.334 61.300 -0.054 0.000 1.111 468 I CB 2.070 40.028 38.000 -0.071 0.000 1.262 468 I HN 0.371 nan 8.210 nan 0.000 0.443 469 V N 7.463 127.358 119.914 -0.031 0.000 2.383 469 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 469 V C 0.111 176.200 176.094 -0.009 0.000 1.036 469 V CA -0.474 61.813 62.300 -0.021 0.000 0.889 469 V CB 1.328 33.143 31.823 -0.013 0.000 0.985 469 V HN 0.476 nan 8.190 nan 0.000 0.459 470 L N 5.205 126.424 121.223 -0.007 0.000 2.282 470 L HA 0.508 4.848 4.340 -0.000 0.000 0.288 470 L C 0.803 177.689 176.870 0.025 0.000 1.033 470 L CA -0.020 54.828 54.840 0.015 0.000 0.807 470 L CB 1.753 43.816 42.059 0.006 0.000 1.209 470 L HN 0.820 nan 8.230 nan 0.000 0.423 471 S N 2.843 118.570 115.700 0.044 0.000 2.671 471 S HA 0.280 4.750 4.470 -0.000 0.000 0.272 471 S C -0.034 174.597 174.600 0.051 0.000 1.174 471 S CA -0.783 57.440 58.200 0.039 0.000 1.004 471 S CB 0.958 64.181 63.200 0.038 0.000 1.077 471 S HN 0.582 nan 8.310 nan 0.000 0.553 472 K N 0.888 121.314 120.400 0.044 0.000 2.472 472 K HA -0.031 4.289 4.320 -0.000 0.000 0.280 472 K C -0.311 176.334 176.600 0.075 0.000 1.028 472 K CA 0.412 56.731 56.287 0.053 0.000 1.045 472 K CB -0.396 32.130 32.500 0.043 0.000 0.902 472 K HN 0.640 nan 8.250 nan 0.000 0.478 473 N N 2.424 121.179 118.700 0.092 0.000 2.725 473 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 473 N C -1.046 174.545 175.510 0.136 0.000 1.031 473 N CA 1.175 54.294 53.050 0.116 0.000 0.720 473 N CB -0.749 37.794 38.487 0.094 0.000 0.930 473 N HN 0.756 nan 8.380 nan 0.000 0.543 474 E N 0.040 120.330 120.200 0.151 0.000 2.175 474 E HA 0.467 4.817 4.350 -0.000 0.000 0.278 474 E C -0.668 176.075 176.600 0.238 0.000 0.969 474 E CA -0.687 55.816 56.400 0.173 0.000 0.796 474 E CB 1.240 31.024 29.700 0.140 0.000 1.104 474 E HN 0.009 nan 8.360 nan 0.000 0.395 475 V N 3.496 123.582 119.914 0.287 0.000 2.483 475 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 475 V C -0.000 176.339 176.094 0.408 0.000 1.035 475 V CA -0.593 61.941 62.300 0.390 0.000 0.896 475 V CB 1.699 33.774 31.823 0.420 0.000 0.986 475 V HN 0.794 nan 8.190 nan 0.000 0.447 476 T N 4.954 119.667 114.554 0.264 0.000 2.952 476 T HA 0.540 4.890 4.350 -0.000 0.000 0.305 476 T C -1.339 173.223 174.700 -0.229 0.000 1.064 476 T CA -0.409 61.681 62.100 -0.016 0.000 1.008 476 T CB 1.347 70.201 68.868 -0.023 0.000 1.078 476 T HN 0.585 nan 8.240 nan 0.000 0.459 477 L N 5.672 126.455 121.223 -0.733 0.000 2.325 477 L HA 0.718 5.058 4.340 -0.000 0.000 0.279 477 L C -1.092 175.548 176.870 -0.383 0.000 1.054 477 L CA -0.941 53.538 54.840 -0.601 0.000 0.804 477 L CB 1.001 42.495 42.059 -0.942 0.000 1.200 477 L HN 0.700 nan 8.230 nan 0.000 0.436 478 I N 3.871 124.290 120.570 -0.252 0.000 2.468 478 I HA 0.286 4.456 4.170 -0.000 0.000 0.285 478 I C -0.871 175.151 176.117 -0.158 0.000 1.039 478 I CA -0.488 60.694 61.300 -0.196 0.000 1.074 478 I CB 2.128 40.030 38.000 -0.163 0.000 1.228 478 I HN 0.581 nan 8.210 nan 0.000 0.436 479 E N 6.729 126.845 120.200 -0.139 0.000 2.179 479 E HA 0.622 4.972 4.350 -0.000 0.000 0.275 479 E C -0.973 175.574 176.600 -0.088 0.000 0.945 479 E CA -0.612 55.734 56.400 -0.090 0.000 0.792 479 E CB 2.737 32.409 29.700 -0.047 0.000 1.125 479 E HN 0.429 nan 8.360 nan 0.000 0.397 480 I N 2.558 123.092 120.570 -0.060 0.000 2.411 480 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 480 I C -0.449 175.667 176.117 -0.002 0.000 1.012 480 I CA -0.505 60.765 61.300 -0.051 0.000 1.119 480 I CB 1.497 39.458 38.000 -0.065 0.000 1.261 480 I HN 0.446 nan 8.210 nan 0.000 0.448 481 E N 4.419 124.648 120.200 0.047 0.000 2.212 481 E HA 0.282 4.632 4.350 -0.000 0.000 0.268 481 E C -0.653 175.995 176.600 0.080 0.000 0.902 481 E CA -0.680 55.770 56.400 0.083 0.000 0.779 481 E CB 1.776 31.576 29.700 0.167 0.000 1.172 481 E HN 0.457 nan 8.360 nan 0.000 0.409 482 Q N 1.842 121.671 119.800 0.050 0.000 2.286 482 Q HA 0.122 4.462 4.340 -0.000 0.000 0.290 482 Q C -1.057 174.972 176.000 0.049 0.000 1.049 482 Q CA -0.073 55.753 55.803 0.037 0.000 0.923 482 Q CB 0.589 29.339 28.738 0.020 0.000 1.183 482 Q HN 0.295 nan 8.270 nan 0.000 0.383 483 V N 6.027 125.970 119.914 0.047 0.000 2.333 483 V HA 0.269 4.389 4.120 -0.000 0.000 0.274 483 V C -0.279 175.824 176.094 0.016 0.000 1.028 483 V CA -0.459 61.862 62.300 0.034 0.000 0.851 483 V CB 1.087 32.942 31.823 0.053 0.000 1.000 483 V HN 0.747 nan 8.190 nan 0.000 0.456 484 R N 3.069 123.573 120.500 0.006 0.000 2.593 484 R HA 0.238 4.578 4.340 -0.000 0.000 0.282 484 R C -0.186 176.120 176.300 0.010 0.000 1.300 484 R CA -0.444 55.660 56.100 0.007 0.000 1.221 484 R CB -0.000 30.302 30.300 0.003 0.000 1.157 484 R HN 0.586 nan 8.270 nan 0.000 0.555 485 D N 2.347 122.755 120.400 0.015 0.000 2.487 485 D HA -0.063 4.577 4.640 -0.000 0.000 0.243 485 D C 0.448 176.775 176.300 0.044 0.000 1.154 485 D CA 0.529 54.542 54.000 0.022 0.000 0.876 485 D CB 0.851 41.662 40.800 0.018 0.000 1.161 485 D HN 0.488 nan 8.370 nan 0.000 0.478 486 E N 1.560 121.806 120.200 0.078 0.000 2.481 486 E HA -0.000 4.350 4.350 -0.000 0.000 0.198 486 E C 1.235 177.996 176.600 0.268 0.000 1.027 486 E CA 0.028 56.517 56.400 0.149 0.000 0.900 486 E CB 0.343 30.162 29.700 0.199 0.000 0.993 486 E HN 0.393 nan 8.360 nan 0.000 0.482 487 T N 1.246 115.889 114.554 0.149 0.000 2.881 487 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 487 T C 2.144 176.960 174.700 0.193 0.000 1.068 487 T CA 1.672 63.831 62.100 0.099 0.000 1.131 487 T CB -0.103 68.742 68.868 -0.039 0.000 0.871 487 T HN 0.270 nan 8.240 nan 0.000 0.479 488 S N 1.440 117.220 115.700 0.134 0.000 2.453 488 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 488 S C 2.147 176.809 174.600 0.104 0.000 1.005 488 S CA 1.296 59.554 58.200 0.096 0.000 0.949 488 S CB -0.781 62.451 63.200 0.053 0.000 0.774 488 S HN 0.648 nan 8.310 nan 0.000 0.510 489 T N -2.046 112.578 114.554 0.117 0.000 3.085 489 T HA 0.079 4.429 4.350 -0.000 0.000 0.263 489 T C 0.146 174.822 174.700 -0.040 0.000 1.127 489 T CA 0.086 62.188 62.100 0.003 0.000 1.103 489 T CB -0.773 68.041 68.868 -0.090 0.000 0.921 489 T HN 0.458 nan 8.240 nan 0.000 0.510 490 Y N 2.490 122.783 120.300 -0.012 0.000 2.736 490 Y HA 0.497 5.047 4.550 -0.000 0.000 0.339 490 Y C 0.314 176.208 175.900 -0.009 0.000 1.301 490 Y CA -1.587 56.506 58.100 -0.012 0.000 1.676 490 Y CB -0.604 37.847 38.460 -0.015 0.000 1.725 490 Y HN -0.042 nan 8.280 nan 0.000 0.466 491 V N 1.581 121.553 119.914 0.095 0.000 2.617 491 V HA 0.152 4.272 4.120 -0.000 0.000 0.304 491 V C 1.337 177.469 176.094 0.063 0.000 1.040 491 V CA 1.304 63.642 62.300 0.063 0.000 1.149 491 V CB 0.227 32.068 31.823 0.030 0.000 0.914 491 V HN 1.001 nan 8.190 nan 0.000 0.487 492 G N 3.543 112.374 108.800 0.052 0.000 2.205 492 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.261 492 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.261 492 G C 0.176 175.102 174.900 0.043 0.000 0.980 492 G CA 0.260 45.384 45.100 0.040 0.000 0.632 492 G HN 0.900 nan 8.290 nan 0.000 0.533 493 L N 0.914 122.175 121.223 0.063 0.000 2.559 493 L HA 0.480 4.820 4.340 -0.000 0.000 0.282 493 L C -0.253 176.623 176.870 0.010 0.000 1.232 493 L CA 0.937 55.802 54.840 0.041 0.000 0.885 493 L CB 0.655 42.734 42.059 0.034 0.000 1.131 493 L HN 0.233 nan 8.230 nan 0.000 0.498 494 D N 2.576 122.976 120.400 0.000 0.000 2.369 494 D HA 0.117 4.757 4.640 -0.000 0.000 0.212 494 D C -0.203 176.101 176.300 0.006 0.000 1.326 494 D CA -0.446 53.555 54.000 0.003 0.000 0.933 494 D CB 1.007 41.816 40.800 0.014 0.000 1.516 494 D HN 0.551 nan 8.370 nan 0.000 0.557 495 D N 1.909 122.309 120.400 -0.001 0.000 2.264 495 D HA 0.018 4.658 4.640 -0.000 0.000 0.208 495 D C 2.064 178.412 176.300 0.080 0.000 0.966 495 D CA 1.105 55.114 54.000 0.016 0.000 0.864 495 D CB 0.056 40.855 40.800 -0.002 0.000 0.933 495 D HN 0.608 nan 8.370 nan 0.000 0.499 496 G N 0.670 109.506 108.800 0.060 0.000 2.498 496 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 496 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 496 G C 1.280 176.213 174.900 0.055 0.000 1.119 496 G CA 0.308 45.444 45.100 0.061 0.000 0.766 496 G HN 0.185 nan 8.290 nan 0.000 0.552 497 E N -0.053 120.176 120.200 0.049 0.000 2.476 497 E HA 0.140 4.490 4.350 -0.000 0.000 0.191 497 E C 0.439 177.075 176.600 0.059 0.000 1.064 497 E CA -0.058 56.368 56.400 0.044 0.000 0.866 497 E CB 0.393 30.112 29.700 0.031 0.000 0.952 497 E HN 0.459 nan 8.360 nan 0.000 0.492 498 I N 1.565 122.193 120.570 0.095 0.000 2.353 498 I HA 0.073 4.243 4.170 -0.000 0.000 0.293 498 I C 0.447 176.670 176.117 0.177 0.000 0.992 498 I CA -0.562 60.823 61.300 0.142 0.000 1.268 498 I CB 1.292 39.398 38.000 0.177 0.000 1.387 498 I HN -0.285 nan 8.210 nan 0.000 0.478 499 T N 4.676 119.305 114.554 0.125 0.000 2.718 499 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 499 T C 1.043 175.743 174.700 0.000 0.000 1.014 499 T CA 1.299 63.438 62.100 0.064 0.000 1.172 499 T CB 0.038 68.936 68.868 0.051 0.000 1.007 499 T HN 1.082 nan 8.240 nan 0.000 0.500 500 S N 1.819 117.452 115.700 -0.111 0.000 2.261 500 S HA -0.210 4.259 4.470 -0.000 0.000 0.247 500 S C 0.102 174.411 174.600 -0.485 0.000 1.195 500 S CA 0.858 58.866 58.200 -0.320 0.000 1.464 500 S CB -2.106 60.831 63.200 -0.438 0.000 1.835 500 S HN 0.691 nan 8.310 nan 0.000 0.598 501 Y N 2.934 123.232 120.300 -0.003 0.000 2.432 501 Y HA 0.748 5.298 4.550 -0.000 0.000 0.322 501 Y C 1.105 177.001 175.900 -0.006 0.000 1.246 501 Y CA 0.225 58.322 58.100 -0.005 0.000 1.268 501 Y CB 1.683 40.138 38.460 -0.008 0.000 1.276 501 Y HN 0.626 nan 8.280 nan 0.000 0.499 502 S N 0.000 115.786 115.700 0.144 0.000 2.498 502 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 502 S CA 0.000 58.243 58.200 0.073 0.000 1.107 502 S CB 0.000 63.220 63.200 0.033 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517