REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bs9_1_F DATA FIRST_RESID 2 DATA SEQUENCE GVVNVPSNGR EKFKKNWKFC VGTGRLGLAL QKEYLDHLKL VQEKIGFRYI DATA SEQUENCE RGHGLLSDDV GIYREVEIDG EMKPFYNFTY IDRIVDSYLA LNIRPFIEFG DATA SEQUENCE FMPKALASGD QTVFYWKGNV TPPKDYNKWR DLIVAVVSHF IERYGIEEVR DATA SEQUENCE TWLFEVWNEP NLVNFWKDAN KQEYFKLYEV TARAVKSVDP HLQVGGPAIC DATA SEQUENCE GGSDEWITDF LHFCAERRVP VDFVSRHAYT SKAPHKKTFE YYYQELEPPE DATA SEQUENCE DMLEQFKTVR ALIRQSPFPH LPLHITEYNT SYSPINPVHD TALNAAYIAR DATA SEQUENCE ILSEGGDYVD SFSYWTFSDV FEEMDVPKAL FHGGFGLVAL HSIPKPTFHA DATA SEQUENCE FTFFNALGDE LLYRDGEMIV TRRKDGSIAA VLWNLVMEKG EGLTKEVQLV DATA SEQUENCE IPVSESAVFI KRQIVNEQYG NAWRVWKQMG RPRFPSRQAV ETLRQVAQPH DATA SEQUENCE VMTEQRRATD GVIHLSIVLS KNEVTLIEIE QVRDETSTYV GLDDGEITSY DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.998 3.960 0.063 0.000 0.244 2 G C 0.000 174.867 174.900 -0.054 0.000 0.946 2 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 3 V N -0.400 119.479 119.914 -0.058 0.000 2.530 3 V HA 0.562 4.720 4.120 0.063 0.000 0.282 3 V C 0.301 176.328 176.094 -0.111 0.000 1.048 3 V CA -0.755 61.500 62.300 -0.076 0.000 0.997 3 V CB 1.064 32.848 31.823 -0.065 0.000 0.987 3 V HN 0.591 nan 8.190 nan 0.000 0.477 4 V N 4.846 124.665 119.914 -0.158 0.000 2.357 4 V HA 0.369 4.527 4.120 0.063 0.000 0.284 4 V C -0.045 175.880 176.094 -0.282 0.000 1.018 4 V CA -0.630 61.501 62.300 -0.282 0.000 0.841 4 V CB 1.280 32.877 31.823 -0.377 0.000 0.991 4 V HN 0.899 nan 8.190 nan 0.000 0.437 5 N N 3.902 122.440 118.700 -0.270 0.000 2.439 5 N HA 0.289 5.067 4.740 0.063 0.000 0.249 5 N C -0.411 174.942 175.510 -0.261 0.000 1.003 5 N CA -0.239 52.690 53.050 -0.202 0.000 0.942 5 N CB 2.110 40.527 38.487 -0.117 0.000 1.115 5 N HN 0.393 nan 8.380 nan 0.000 0.505 6 V N 4.631 124.408 119.914 -0.228 0.000 2.470 6 V HA 0.149 4.307 4.120 0.063 0.000 0.276 6 V C -1.765 174.286 176.094 -0.072 0.000 1.040 6 V CA -1.213 60.988 62.300 -0.164 0.000 1.008 6 V CB 0.528 32.279 31.823 -0.119 0.000 0.990 6 V HN 0.458 nan 8.190 nan 0.000 0.477 7 P HA 0.125 nan 4.420 nan 0.000 0.272 7 P C 0.882 178.181 177.300 -0.002 0.000 1.223 7 P CA 0.005 63.105 63.100 -0.001 0.000 0.784 7 P CB 0.690 32.408 31.700 0.030 0.000 0.923 8 S N 0.789 116.487 115.700 -0.004 0.000 2.402 8 S HA -0.026 4.482 4.470 0.063 0.000 0.229 8 S C 0.593 175.195 174.600 0.004 0.000 1.021 8 S CA 1.005 59.202 58.200 -0.005 0.000 0.974 8 S CB -0.450 62.746 63.200 -0.006 0.000 0.800 8 S HN 0.463 nan 8.310 nan 0.000 0.484 9 N N -0.276 118.432 118.700 0.012 0.000 2.229 9 N HA 0.509 5.287 4.740 0.063 0.000 0.298 9 N C -0.686 174.841 175.510 0.027 0.000 1.114 9 N CA -0.375 52.686 53.050 0.018 0.000 0.776 9 N CB 1.925 40.422 38.487 0.016 0.000 1.501 9 N HN 0.212 nan 8.380 nan 0.000 0.474 10 G N -0.083 108.735 108.800 0.031 0.000 2.566 10 G HA2 0.365 4.363 3.960 0.063 0.000 0.311 10 G HA3 0.365 4.363 3.960 0.063 0.000 0.311 10 G C 0.614 175.536 174.900 0.037 0.000 1.322 10 G CA -0.366 44.757 45.100 0.038 0.000 0.969 10 G HN 0.510 nan 8.290 nan 0.000 0.490 11 R N 0.774 121.295 120.500 0.036 0.000 2.080 11 R HA 0.073 4.451 4.340 0.063 0.000 0.222 11 R C 0.686 177.009 176.300 0.039 0.000 1.107 11 R CA 0.831 56.951 56.100 0.033 0.000 0.980 11 R CB -0.044 30.273 30.300 0.029 0.000 0.879 11 R HN 0.441 nan 8.270 nan 0.000 0.439 12 E N 1.809 122.036 120.200 0.045 0.000 2.383 12 E HA 0.075 4.463 4.350 0.063 0.000 0.264 12 E C -0.667 175.979 176.600 0.076 0.000 1.050 12 E CA 0.163 56.596 56.400 0.054 0.000 0.896 12 E CB 0.923 30.655 29.700 0.054 0.000 0.982 12 E HN 0.246 nan 8.360 nan 0.000 0.424 13 K N 1.629 122.079 120.400 0.084 0.000 2.164 13 K HA 0.284 4.642 4.320 0.063 0.000 0.258 13 K C -0.263 176.441 176.600 0.174 0.000 0.951 13 K CA -0.816 55.540 56.287 0.114 0.000 0.844 13 K CB 1.139 33.686 32.500 0.078 0.000 1.099 13 K HN 0.309 nan 8.250 nan 0.000 0.435 14 F N 3.879 123.869 119.950 0.066 0.000 2.444 14 F HA 0.145 4.710 4.527 0.063 0.000 0.360 14 F C 0.218 176.108 175.800 0.151 0.000 1.106 14 F CA -0.256 57.803 58.000 0.099 0.000 1.170 14 F CB 0.377 39.429 39.000 0.087 0.000 1.113 14 F HN 0.267 nan 8.300 nan 0.000 0.521 15 K N 5.146 125.293 120.400 -0.422 0.000 2.107 15 K HA 0.168 4.526 4.320 0.063 0.000 0.251 15 K C 0.464 176.885 176.600 -0.298 0.000 1.012 15 K CA -0.641 55.492 56.287 -0.258 0.000 0.920 15 K CB 1.073 33.492 32.500 -0.134 0.000 1.033 15 K HN 0.596 nan 8.250 nan 0.000 0.478 16 K N 1.224 121.571 120.400 -0.088 0.000 2.469 16 K HA 0.021 4.379 4.320 0.063 0.000 0.201 16 K C 0.751 177.233 176.600 -0.197 0.000 1.028 16 K CA -0.002 56.231 56.287 -0.090 0.000 1.170 16 K CB 0.031 32.494 32.500 -0.063 0.000 0.874 16 K HN 0.389 nan 8.250 nan 0.000 0.507 17 N N 1.123 119.789 118.700 -0.057 0.000 2.149 17 N HA -0.212 4.566 4.740 0.063 0.000 0.188 17 N C 1.240 176.673 175.510 -0.129 0.000 1.019 17 N CA 1.227 54.276 53.050 -0.002 0.000 0.857 17 N CB -0.189 38.368 38.487 0.117 0.000 0.997 17 N HN 0.489 nan 8.380 nan 0.000 0.426 18 W N 2.134 123.299 121.300 -0.224 0.000 2.387 18 W HA -0.117 4.580 4.660 0.061 0.000 0.272 18 W C 0.389 176.798 176.519 -0.183 0.000 1.224 18 W CA 0.984 58.017 57.345 -0.520 0.000 1.210 18 W CB -0.496 28.841 29.460 -0.205 0.000 1.125 18 W HN 0.241 nan 8.180 nan 0.000 0.572 19 K N -1.031 118.808 120.400 -0.935 0.000 2.592 19 K HA 0.134 4.492 4.320 0.063 0.000 0.203 19 K C 1.114 177.611 176.600 -0.171 0.000 1.070 19 K CA -0.545 55.343 56.287 -0.665 0.000 1.062 19 K CB -1.053 30.477 32.500 -1.617 0.000 0.814 19 K HN -0.057 nan 8.250 nan 0.000 0.502 20 F N 1.185 121.023 119.950 -0.187 0.000 2.134 20 F HA -0.021 4.544 4.527 0.063 0.000 0.299 20 F C 0.502 176.377 175.800 0.124 0.000 1.097 20 F CA 0.693 58.690 58.000 -0.005 0.000 1.264 20 F CB 0.321 39.328 39.000 0.011 0.000 1.001 20 F HN 0.263 nan 8.300 nan 0.000 0.479 21 C N 0.367 119.812 119.300 0.243 0.000 2.783 21 C HA 0.736 5.234 4.460 0.063 0.000 0.312 21 C C -0.906 173.936 174.990 -0.247 0.000 1.182 21 C CA -0.892 58.145 59.018 0.033 0.000 1.432 21 C CB 0.781 28.590 27.740 0.114 0.000 1.933 21 C HN 0.062 nan 8.230 nan 0.000 0.473 22 V N 3.906 123.482 119.914 -0.563 0.000 2.962 22 V HA 0.926 5.084 4.120 0.063 0.000 0.313 22 V C 0.371 176.194 176.094 -0.451 0.000 1.099 22 V CA 0.464 62.295 62.300 -0.781 0.000 0.971 22 V CB 2.217 32.993 31.823 -1.745 0.000 1.028 22 V HN 1.214 nan 8.190 nan 0.000 0.430 23 G N 1.485 110.109 108.800 -0.293 0.000 2.462 23 G HA2 0.639 4.637 3.960 0.063 0.000 0.319 23 G HA3 0.639 4.637 3.960 0.063 0.000 0.319 23 G C -0.514 174.244 174.900 -0.235 0.000 1.171 23 G CA 0.092 45.095 45.100 -0.162 0.000 0.920 23 G HN 1.026 nan 8.290 nan 0.000 0.499 24 T N -1.434 112.928 114.554 -0.320 0.000 2.843 24 T HA 0.642 5.030 4.350 0.063 0.000 0.302 24 T C 0.606 175.145 174.700 -0.269 0.000 1.232 24 T CA 0.330 62.376 62.100 -0.089 0.000 1.009 24 T CB 1.182 70.174 68.868 0.208 0.000 1.254 24 T HN 1.013 nan 8.240 nan 0.000 0.504 25 G N 1.503 110.311 108.800 0.013 0.000 2.684 25 G HA2 0.433 4.431 3.960 0.063 0.000 0.255 25 G HA3 0.433 4.431 3.960 0.063 0.000 0.255 25 G C 0.123 174.935 174.900 -0.147 0.000 1.219 25 G CA -0.657 44.361 45.100 -0.137 0.000 0.901 25 G HN 1.088 nan 8.290 nan 0.000 0.548 26 R N -0.301 119.995 120.500 -0.340 0.000 2.697 26 R HA 0.031 4.409 4.340 0.063 0.000 0.265 26 R C 0.917 177.055 176.300 -0.271 0.000 1.009 26 R CA -0.228 55.672 56.100 -0.333 0.000 1.099 26 R CB 0.288 30.060 30.300 -0.881 0.000 0.965 26 R HN 0.365 nan 8.270 nan 0.000 0.428 27 L N 2.532 123.651 121.223 -0.174 0.000 2.191 27 L HA -0.086 4.292 4.340 0.063 0.000 0.212 27 L C 2.433 179.131 176.870 -0.287 0.000 1.103 27 L CA 1.608 56.349 54.840 -0.166 0.000 0.769 27 L CB -0.862 41.168 42.059 -0.049 0.000 0.908 27 L HN 1.092 nan 8.230 nan 0.000 0.438 28 G N 0.343 108.975 108.800 -0.281 0.000 2.432 28 G HA2 -0.212 3.786 3.960 0.063 0.000 0.219 28 G HA3 -0.212 3.786 3.960 0.063 0.000 0.219 28 G C 1.614 176.279 174.900 -0.391 0.000 1.135 28 G CA 0.315 45.232 45.100 -0.304 0.000 0.767 28 G HN 0.282 nan 8.290 nan 0.000 0.550 29 L N 0.615 121.586 121.223 -0.420 0.000 2.362 29 L HA 0.028 4.406 4.340 0.063 0.000 0.219 29 L C 3.184 179.656 176.870 -0.663 0.000 1.134 29 L CA 0.500 55.099 54.840 -0.402 0.000 0.807 29 L CB -0.223 41.677 42.059 -0.266 0.000 0.927 29 L HN 0.305 nan 8.230 nan 0.000 0.447 30 A N 0.187 122.388 122.820 -1.031 0.000 2.121 30 A HA -0.094 4.264 4.320 0.063 0.000 0.218 30 A C 2.127 179.316 177.584 -0.659 0.000 1.154 30 A CA 0.963 52.112 52.037 -1.480 0.000 0.679 30 A CB -0.481 17.852 19.000 -1.111 0.000 0.795 30 A HN 0.431 nan 8.150 nan 0.000 0.458 31 L N -0.514 120.415 121.223 -0.490 0.000 2.376 31 L HA -0.079 4.299 4.340 0.063 0.000 0.219 31 L C 0.862 177.600 176.870 -0.221 0.000 1.133 31 L CA 0.192 54.822 54.840 -0.349 0.000 0.816 31 L CB -0.474 41.314 42.059 -0.452 0.000 0.933 31 L HN 0.453 nan 8.230 nan 0.000 0.449 32 Q N 0.660 120.343 119.800 -0.195 0.000 2.332 32 Q HA -0.004 4.374 4.340 0.063 0.000 0.263 32 Q C 0.932 176.933 176.000 0.000 0.000 0.979 32 Q CA -0.154 55.598 55.803 -0.085 0.000 0.885 32 Q CB 1.272 29.972 28.738 -0.064 0.000 1.218 32 Q HN 0.068 nan 8.270 nan 0.000 0.405 33 K N 2.461 122.862 120.400 0.002 0.000 2.063 33 K HA -0.255 4.103 4.320 0.063 0.000 0.208 33 K C 1.580 178.229 176.600 0.082 0.000 1.048 33 K CA 1.794 58.103 56.287 0.038 0.000 0.928 33 K CB 0.173 32.685 32.500 0.021 0.000 0.713 33 K HN 0.596 nan 8.250 nan 0.000 0.442 34 E N -0.166 120.065 120.200 0.053 0.000 2.118 34 E HA -0.224 4.164 4.350 0.063 0.000 0.195 34 E C 1.860 178.536 176.600 0.126 0.000 0.992 34 E CA 1.449 57.888 56.400 0.065 0.000 0.804 34 E CB -0.406 29.253 29.700 -0.068 0.000 0.741 34 E HN 0.432 nan 8.360 nan 0.000 0.458 35 Y N 0.192 120.467 120.300 -0.042 0.000 2.163 35 Y HA -0.130 4.459 4.550 0.065 0.000 0.288 35 Y C 1.794 177.805 175.900 0.184 0.000 1.136 35 Y CA 1.664 59.774 58.100 0.017 0.000 1.147 35 Y CB -0.018 38.444 38.460 0.003 0.000 0.987 35 Y HN 0.034 nan 8.280 nan 0.000 0.509 36 L N -0.082 121.373 121.223 0.387 0.000 2.201 36 L HA -0.184 4.194 4.340 0.063 0.000 0.212 36 L C 1.767 178.746 176.870 0.182 0.000 1.105 36 L CA 1.037 56.041 54.840 0.273 0.000 0.775 36 L CB -0.512 41.654 42.059 0.178 0.000 0.913 36 L HN 0.236 nan 8.230 nan 0.000 0.440 37 D N -0.907 119.601 120.400 0.180 0.000 2.144 37 D HA -0.152 4.526 4.640 0.063 0.000 0.200 37 D C 2.124 178.450 176.300 0.043 0.000 0.978 37 D CA 1.133 55.193 54.000 0.101 0.000 0.833 37 D CB -0.131 40.720 40.800 0.084 0.000 0.961 37 D HN 0.433 nan 8.370 nan 0.000 0.470 38 H N 0.050 119.134 119.070 0.023 0.000 2.395 38 H HA 0.034 4.629 4.556 0.065 0.000 0.299 38 H C 2.333 177.765 175.328 0.174 0.000 1.070 38 H CA 0.326 56.391 56.048 0.029 0.000 1.356 38 H CB 0.287 29.975 29.762 -0.123 0.000 1.401 38 H HN 0.118 nan 8.280 nan 0.000 0.524 39 L N 1.010 122.408 121.223 0.292 0.000 2.056 39 L HA -0.162 4.216 4.340 0.063 0.000 0.207 39 L C 2.665 179.557 176.870 0.038 0.000 1.078 39 L CA 1.111 55.993 54.840 0.071 0.000 0.749 39 L CB -0.191 41.839 42.059 -0.048 0.000 0.901 39 L HN 0.157 nan 8.230 nan 0.000 0.433 40 K N -0.171 120.263 120.400 0.056 0.000 2.032 40 K HA -0.274 4.083 4.320 0.063 0.000 0.209 40 K C 2.128 178.749 176.600 0.036 0.000 1.048 40 K CA 1.736 58.042 56.287 0.032 0.000 0.927 40 K CB -0.165 32.354 32.500 0.031 0.000 0.712 40 K HN 0.134 nan 8.250 nan 0.000 0.441 41 L N 0.953 122.199 121.223 0.038 0.000 1.989 41 L HA -0.161 4.217 4.340 0.063 0.000 0.211 41 L C 2.090 179.057 176.870 0.160 0.000 1.071 41 L CA 1.530 56.405 54.840 0.057 0.000 0.749 41 L CB -0.598 41.435 42.059 -0.043 0.000 0.890 41 L HN 0.016 nan 8.230 nan 0.000 0.431 42 V N -0.396 119.638 119.914 0.201 0.000 2.407 42 V HA -0.254 3.904 4.120 0.063 0.000 0.248 42 V C 2.557 178.687 176.094 0.059 0.000 1.055 42 V CA 1.581 64.019 62.300 0.231 0.000 1.049 42 V CB -0.638 31.364 31.823 0.299 0.000 0.662 42 V HN 0.543 nan 8.190 nan 0.000 0.455 43 Q N -0.580 119.231 119.800 0.018 0.000 2.378 43 Q HA -0.095 4.283 4.340 0.063 0.000 0.205 43 Q C 2.085 178.057 176.000 -0.045 0.000 0.954 43 Q CA 0.861 56.634 55.803 -0.049 0.000 0.901 43 Q CB 0.034 28.733 28.738 -0.066 0.000 0.981 43 Q HN 0.711 nan 8.270 nan 0.000 0.483 44 E N -0.104 120.096 120.200 -0.001 0.000 2.170 44 E HA -0.059 4.329 4.350 0.063 0.000 0.191 44 E C 1.318 177.925 176.600 0.011 0.000 0.981 44 E CA 0.537 56.942 56.400 0.008 0.000 0.830 44 E CB 0.397 30.116 29.700 0.031 0.000 0.775 44 E HN 0.007 nan 8.360 nan 0.000 0.470 45 K N -0.163 120.249 120.400 0.020 0.000 2.354 45 K HA 0.255 4.613 4.320 0.063 0.000 0.194 45 K C 0.139 176.678 176.600 -0.102 0.000 1.045 45 K CA 0.274 56.559 56.287 -0.004 0.000 1.026 45 K CB 1.179 33.718 32.500 0.064 0.000 0.866 45 K HN 0.077 nan 8.250 nan 0.000 0.530 46 I N 0.322 120.786 120.570 -0.178 0.000 2.563 46 I HA 0.205 4.413 4.170 0.063 0.000 0.281 46 I C -0.149 175.710 176.117 -0.429 0.000 1.110 46 I CA -0.870 60.232 61.300 -0.331 0.000 1.073 46 I CB 2.038 39.710 38.000 -0.548 0.000 1.215 46 I HN -0.128 nan 8.210 nan 0.000 0.460 47 G N 5.787 114.379 108.800 -0.348 0.000 2.508 47 G HA2 0.393 4.391 3.960 0.063 0.000 0.301 47 G HA3 0.393 4.391 3.960 0.063 0.000 0.301 47 G C -0.364 174.275 174.900 -0.436 0.000 0.965 47 G CA -0.074 44.840 45.100 -0.311 0.000 1.339 47 G HN 0.354 nan 8.290 nan 0.000 0.455 48 F N 0.831 120.610 119.950 -0.285 0.000 2.471 48 F HA 0.247 4.811 4.527 0.062 0.000 0.353 48 F C 1.896 177.455 175.800 -0.401 0.000 1.113 48 F CA -0.339 57.456 58.000 -0.342 0.000 1.262 48 F CB 1.413 40.213 39.000 -0.333 0.000 1.146 48 F HN 0.376 nan 8.300 nan 0.000 0.578 49 R N 1.324 121.666 120.500 -0.264 0.000 2.127 49 R HA 0.055 4.433 4.340 0.063 0.000 0.217 49 R C -0.743 175.021 176.300 -0.893 0.000 1.074 49 R CA 0.830 56.585 56.100 -0.575 0.000 0.991 49 R CB 0.110 30.020 30.300 -0.650 0.000 0.895 49 R HN 0.519 nan 8.270 nan 0.000 0.450 50 Y N -0.942 119.071 120.300 -0.479 0.000 2.581 50 Y HA 0.495 5.083 4.550 0.063 0.000 0.345 50 Y C -0.787 174.827 175.900 -0.478 0.000 1.036 50 Y CA -1.064 56.736 58.100 -0.500 0.000 1.042 50 Y CB 2.141 40.320 38.460 -0.468 0.000 1.289 50 Y HN -0.180 nan 8.280 nan 0.000 0.471 51 I N 2.672 123.021 120.570 -0.369 0.000 2.512 51 I HA 0.478 4.686 4.170 0.063 0.000 0.287 51 I C -1.408 174.500 176.117 -0.347 0.000 1.069 51 I CA -0.702 60.299 61.300 -0.498 0.000 1.056 51 I CB 0.838 38.337 38.000 -0.835 0.000 1.229 51 I HN 0.524 nan 8.210 nan 0.000 0.429 52 R N 5.776 126.123 120.500 -0.254 0.000 2.480 52 R HA 0.826 5.204 4.340 0.063 0.000 0.306 52 R C -1.092 175.171 176.300 -0.062 0.000 0.958 52 R CA -0.536 55.464 56.100 -0.168 0.000 0.861 52 R CB 1.712 31.829 30.300 -0.305 0.000 1.171 52 R HN 0.859 nan 8.270 nan 0.000 0.445 53 G N 2.456 111.234 108.800 -0.036 0.000 2.623 53 G HA2 0.320 4.318 3.960 0.063 0.000 0.290 53 G HA3 0.320 4.318 3.960 0.063 0.000 0.290 53 G C -1.239 173.644 174.900 -0.028 0.000 1.437 53 G CA -0.634 44.462 45.100 -0.006 0.000 0.798 53 G HN 0.571 nan 8.290 nan 0.000 0.488 54 H N -0.794 118.404 119.070 0.212 0.000 2.603 54 H HA 0.460 5.054 4.556 0.063 0.000 0.370 54 H C 1.398 176.750 175.328 0.040 0.000 1.225 54 H CA 0.982 57.081 56.048 0.085 0.000 1.410 54 H CB 1.164 31.130 29.762 0.340 0.000 1.495 54 H HN 1.641 nan 8.280 nan 0.000 0.602 55 G N 0.518 109.408 108.800 0.150 0.000 2.132 55 G HA2 -0.276 3.722 3.960 0.063 0.000 0.234 55 G HA3 -0.276 3.722 3.960 0.063 0.000 0.234 55 G C 1.041 176.044 174.900 0.173 0.000 0.989 55 G CA 0.451 45.674 45.100 0.206 0.000 0.676 55 G HN 0.564 nan 8.290 nan 0.000 0.522 56 L N -0.012 121.316 121.223 0.176 0.000 2.043 56 L HA 0.116 4.494 4.340 0.063 0.000 0.212 56 L C 2.313 179.361 176.870 0.295 0.000 1.075 56 L CA 2.731 57.711 54.840 0.232 0.000 0.752 56 L CB -0.252 41.967 42.059 0.266 0.000 0.891 56 L HN 0.417 nan 8.230 nan 0.000 0.432 57 L N -1.193 120.229 121.223 0.331 0.000 2.607 57 L HA 0.195 4.573 4.340 0.063 0.000 0.228 57 L C 1.053 178.149 176.870 0.376 0.000 1.123 57 L CA -0.397 54.661 54.840 0.363 0.000 0.890 57 L CB -0.290 42.011 42.059 0.404 0.000 1.103 57 L HN 0.062 nan 8.230 nan 0.000 0.468 58 S N -0.221 115.707 115.700 0.379 0.000 2.617 58 S HA 0.028 4.536 4.470 0.063 0.000 0.259 58 S C 0.742 175.535 174.600 0.320 0.000 1.301 58 S CA -0.496 57.953 58.200 0.415 0.000 0.984 58 S CB 0.812 64.353 63.200 0.569 0.000 0.954 58 S HN 0.184 nan 8.310 nan 0.000 0.572 59 D N 0.698 121.277 120.400 0.298 0.000 2.348 59 D HA -0.063 4.614 4.640 0.063 0.000 0.211 59 D C 1.454 177.868 176.300 0.189 0.000 0.998 59 D CA 0.402 54.540 54.000 0.229 0.000 0.873 59 D CB -0.117 40.805 40.800 0.202 0.000 0.925 59 D HN 0.639 nan 8.370 nan 0.000 0.524 60 D N 0.930 121.442 120.400 0.186 0.000 2.117 60 D HA -0.121 4.557 4.640 0.063 0.000 0.198 60 D C 2.067 178.513 176.300 0.244 0.000 0.982 60 D CA 0.592 54.690 54.000 0.163 0.000 0.828 60 D CB -0.511 40.334 40.800 0.075 0.000 0.967 60 D HN 0.035 nan 8.370 nan 0.000 0.464 61 V N 0.608 120.650 119.914 0.213 0.000 2.407 61 V HA 0.001 4.159 4.120 0.063 0.000 0.248 61 V C 2.155 178.426 176.094 0.295 0.000 1.055 61 V CA 1.888 64.361 62.300 0.288 0.000 1.049 61 V CB -0.989 30.953 31.823 0.200 0.000 0.662 61 V HN 0.673 nan 8.190 nan 0.000 0.455 62 G N -0.900 108.026 108.800 0.210 0.000 2.141 62 G HA2 -0.259 3.739 3.960 0.063 0.000 0.231 62 G HA3 -0.259 3.739 3.960 0.063 0.000 0.231 62 G C 0.609 175.566 174.900 0.095 0.000 0.984 62 G CA 0.437 45.609 45.100 0.120 0.000 0.660 62 G HN 0.427 nan 8.290 nan 0.000 0.525 63 I N -0.836 119.829 120.570 0.158 0.000 2.113 63 I HA -0.033 4.175 4.170 0.063 0.000 0.238 63 I C 1.549 177.731 176.117 0.107 0.000 1.070 63 I CA 1.091 62.460 61.300 0.116 0.000 1.332 63 I CB -0.146 37.995 38.000 0.234 0.000 1.044 63 I HN 0.281 nan 8.210 nan 0.000 0.402 64 Y N 3.412 123.763 120.300 0.084 0.000 2.404 64 Y HA 0.340 4.928 4.550 0.063 0.000 0.344 64 Y C 0.111 176.017 175.900 0.011 0.000 0.995 64 Y CA -0.509 57.613 58.100 0.037 0.000 1.201 64 Y CB 0.075 38.603 38.460 0.114 0.000 1.151 64 Y HN -0.002 nan 8.280 nan 0.000 0.517 65 R N 4.142 124.243 120.500 -0.664 0.000 2.888 65 R HA 0.513 4.891 4.340 0.063 0.000 0.266 65 R C -1.119 174.747 176.300 -0.723 0.000 1.020 65 R CA -1.089 54.698 56.100 -0.521 0.000 0.963 65 R CB 1.973 32.130 30.300 -0.238 0.000 1.197 65 R HN 0.762 nan 8.270 nan 0.000 0.481 66 E N 0.052 120.013 120.200 -0.399 0.000 2.340 66 E HA 0.570 4.958 4.350 0.063 0.000 0.273 66 E C -1.198 175.302 176.600 -0.167 0.000 0.891 66 E CA -1.020 55.230 56.400 -0.250 0.000 0.757 66 E CB 2.755 32.363 29.700 -0.154 0.000 1.231 66 E HN 0.160 nan 8.360 nan 0.000 0.439 67 V N 1.840 121.669 119.914 -0.142 0.000 2.996 67 V HA -0.133 4.025 4.120 0.063 0.000 0.395 67 V C -0.863 175.180 176.094 -0.084 0.000 0.670 67 V CA -0.018 62.201 62.300 -0.135 0.000 1.893 67 V CB -0.276 31.459 31.823 -0.147 0.000 2.398 67 V HN 0.839 nan 8.190 nan 0.000 0.478 68 E N 4.226 124.381 120.200 -0.075 0.000 2.052 68 E HA 0.535 4.923 4.350 0.063 0.000 0.283 68 E C -0.591 175.983 176.600 -0.043 0.000 1.071 68 E CA -0.427 55.943 56.400 -0.050 0.000 0.851 68 E CB 0.827 30.500 29.700 -0.045 0.000 1.066 68 E HN 0.671 nan 8.360 nan 0.000 0.396 69 I N 5.137 125.690 120.570 -0.029 0.000 2.406 69 I HA 0.113 4.321 4.170 0.063 0.000 0.290 69 I C 0.428 176.537 176.117 -0.013 0.000 0.999 69 I CA -0.425 60.862 61.300 -0.021 0.000 1.124 69 I CB 1.496 39.489 38.000 -0.012 0.000 1.289 69 I HN 0.633 nan 8.210 nan 0.000 0.441 70 D N 4.478 124.870 120.400 -0.013 0.000 4.508 70 D HA -0.249 4.429 4.640 0.063 0.000 0.178 70 D C 1.269 177.564 176.300 -0.010 0.000 0.644 70 D CA 2.190 56.185 54.000 -0.009 0.000 1.244 70 D CB -1.003 39.794 40.800 -0.004 0.000 0.727 70 D HN 0.795 nan 8.370 nan 0.000 0.495 71 G N 0.791 109.587 108.800 -0.006 0.000 3.342 71 G HA2 0.286 4.284 3.960 0.063 0.000 0.252 71 G HA3 0.286 4.284 3.960 0.063 0.000 0.252 71 G C 0.034 174.931 174.900 -0.005 0.000 1.011 71 G CA 0.262 45.358 45.100 -0.006 0.000 0.869 71 G HN 0.297 nan 8.290 nan 0.000 0.514 72 E N 0.704 120.902 120.200 -0.004 0.000 2.227 72 E HA 0.472 4.860 4.350 0.063 0.000 0.268 72 E C -0.366 176.230 176.600 -0.006 0.000 0.907 72 E CA -0.893 55.507 56.400 0.000 0.000 0.786 72 E CB 1.107 30.811 29.700 0.007 0.000 1.191 72 E HN -0.139 nan 8.360 nan 0.000 0.411 73 M N 3.076 122.674 119.600 -0.002 0.000 2.146 73 M HA 0.268 4.786 4.480 0.063 0.000 0.352 73 M C -0.449 175.848 176.300 -0.004 0.000 1.343 73 M CA 0.464 55.757 55.300 -0.011 0.000 1.115 73 M CB 0.056 32.655 32.600 -0.000 0.000 1.657 73 M HN 0.276 nan 8.290 nan 0.000 0.471 74 K N 4.238 124.623 120.400 -0.025 0.000 2.375 74 K HA 0.602 4.960 4.320 0.063 0.000 0.249 74 K C -2.471 174.084 176.600 -0.076 0.000 0.942 74 K CA -1.701 54.574 56.287 -0.020 0.000 0.806 74 K CB 2.119 34.617 32.500 -0.005 0.000 1.227 74 K HN 0.338 nan 8.250 nan 0.000 0.430 75 P HA 0.040 nan 4.420 nan 0.000 0.268 75 P C -1.114 175.963 177.300 -0.372 0.000 1.205 75 P CA 0.119 63.041 63.100 -0.298 0.000 0.771 75 P CB 0.349 31.943 31.700 -0.177 0.000 0.858 76 F N 3.004 122.485 119.950 -0.781 0.000 2.573 76 F HA 0.419 4.984 4.527 0.063 0.000 0.316 76 F C -1.387 173.929 175.800 -0.807 0.000 1.148 76 F CA -0.835 56.786 58.000 -0.632 0.000 0.940 76 F CB 1.407 40.168 39.000 -0.398 0.000 1.214 76 F HN 0.170 nan 8.300 nan 0.000 0.448 77 Y N 4.465 124.211 120.300 -0.923 0.000 2.334 77 Y HA 0.332 4.920 4.550 0.063 0.000 0.336 77 Y C -0.067 175.106 175.900 -1.211 0.000 0.960 77 Y CA -0.850 56.723 58.100 -0.879 0.000 1.164 77 Y CB 0.993 38.961 38.460 -0.821 0.000 1.155 77 Y HN 0.483 nan 8.280 nan 0.000 0.478 78 N N 3.806 122.166 118.700 -0.567 0.000 2.501 78 N HA 0.221 4.999 4.740 0.063 0.000 0.245 78 N C -0.774 174.537 175.510 -0.331 0.000 0.974 78 N CA -0.429 52.449 53.050 -0.287 0.000 0.941 78 N CB 0.241 38.741 38.487 0.022 0.000 1.122 78 N HN 0.594 nan 8.380 nan 0.000 0.507 79 F N 1.008 120.951 119.950 -0.013 0.000 2.693 79 F HA 0.136 4.701 4.527 0.063 0.000 0.303 79 F C 1.972 177.834 175.800 0.104 0.000 1.097 79 F CA -0.286 57.729 58.000 0.025 0.000 1.330 79 F CB 0.501 39.369 39.000 -0.221 0.000 1.067 79 F HN 0.349 nan 8.300 nan 0.000 0.565 80 T N -0.357 114.295 114.554 0.164 0.000 2.684 80 T HA -0.228 4.160 4.350 0.063 0.000 0.267 80 T C 1.586 176.441 174.700 0.259 0.000 1.036 80 T CA 1.709 63.888 62.100 0.130 0.000 1.148 80 T CB -0.281 68.557 68.868 -0.050 0.000 0.863 80 T HN 0.204 nan 8.240 nan 0.000 0.436 81 Y N 1.033 121.408 120.300 0.124 0.000 2.231 81 Y HA 0.120 4.708 4.550 0.065 0.000 0.294 81 Y C 2.229 178.193 175.900 0.107 0.000 1.120 81 Y CA -0.480 57.670 58.100 0.084 0.000 1.141 81 Y CB -0.981 37.510 38.460 0.051 0.000 1.022 81 Y HN 0.245 nan 8.280 nan 0.000 0.523 82 I N -0.854 119.934 120.570 0.362 0.000 2.493 82 I HA -0.149 4.059 4.170 0.063 0.000 0.254 82 I C 1.711 178.030 176.117 0.337 0.000 1.160 82 I CA 1.055 62.552 61.300 0.329 0.000 1.445 82 I CB -0.924 37.371 38.000 0.492 0.000 1.086 82 I HN -0.096 nan 8.210 nan 0.000 0.433 83 D N 1.292 121.925 120.400 0.388 0.000 2.087 83 D HA -0.200 4.478 4.640 0.063 0.000 0.192 83 D C 2.319 178.755 176.300 0.227 0.000 0.993 83 D CA 1.370 55.579 54.000 0.348 0.000 0.828 83 D CB -0.332 40.655 40.800 0.312 0.000 0.968 83 D HN 0.291 nan 8.370 nan 0.000 0.448 84 R N 0.153 120.754 120.500 0.169 0.000 2.127 84 R HA -0.092 4.286 4.340 0.063 0.000 0.238 84 R C 2.305 178.585 176.300 -0.034 0.000 1.134 84 R CA 0.820 56.967 56.100 0.077 0.000 0.975 84 R CB -0.257 30.091 30.300 0.080 0.000 0.865 84 R HN 0.231 nan 8.270 nan 0.000 0.447 85 I N -0.248 120.268 120.570 -0.091 0.000 2.162 85 I HA -0.230 3.978 4.170 0.063 0.000 0.238 85 I C 2.225 178.041 176.117 -0.500 0.000 1.076 85 I CA 0.862 61.950 61.300 -0.352 0.000 1.353 85 I CB -0.128 37.648 38.000 -0.373 0.000 1.063 85 I HN -0.032 nan 8.210 nan 0.000 0.408 86 V N 0.658 120.419 119.914 -0.255 0.000 2.343 86 V HA -0.291 3.867 4.120 0.063 0.000 0.247 86 V C 2.027 178.066 176.094 -0.091 0.000 1.051 86 V CA 1.907 64.069 62.300 -0.230 0.000 1.036 86 V CB -0.783 30.941 31.823 -0.165 0.000 0.654 86 V HN 0.381 nan 8.190 nan 0.000 0.451 87 D N 0.767 121.222 120.400 0.091 0.000 2.133 87 D HA -0.186 4.492 4.640 0.063 0.000 0.192 87 D C 2.427 178.747 176.300 0.034 0.000 1.001 87 D CA 2.044 56.125 54.000 0.135 0.000 0.844 87 D CB -0.319 40.565 40.800 0.140 0.000 0.944 87 D HN 0.610 nan 8.370 nan 0.000 0.447 88 S N -0.825 114.849 115.700 -0.044 0.000 2.428 88 S HA -0.143 4.365 4.470 0.063 0.000 0.230 88 S C 2.006 176.624 174.600 0.030 0.000 1.014 88 S CA 0.322 58.504 58.200 -0.031 0.000 0.957 88 S CB -0.463 62.696 63.200 -0.068 0.000 0.784 88 S HN 0.150 nan 8.310 nan 0.000 0.499 89 Y N 2.167 122.405 120.300 -0.103 0.000 2.114 89 Y HA 0.124 4.711 4.550 0.062 0.000 0.284 89 Y C 2.328 178.114 175.900 -0.190 0.000 1.143 89 Y CA 0.403 58.394 58.100 -0.182 0.000 1.135 89 Y CB -0.926 37.359 38.460 -0.291 0.000 0.980 89 Y HN 0.256 nan 8.280 nan 0.000 0.499 90 L N -1.069 120.155 121.223 0.001 0.000 2.156 90 L HA -0.111 4.267 4.340 0.063 0.000 0.208 90 L C 2.577 179.436 176.870 -0.018 0.000 1.095 90 L CA 0.857 55.669 54.840 -0.047 0.000 0.770 90 L CB -0.858 41.184 42.059 -0.029 0.000 0.914 90 L HN 0.118 nan 8.230 nan 0.000 0.439 91 A N 0.168 122.994 122.820 0.010 0.000 1.972 91 A HA -0.110 4.248 4.320 0.063 0.000 0.219 91 A C 1.963 179.541 177.584 -0.009 0.000 1.169 91 A CA 1.270 53.313 52.037 0.010 0.000 0.635 91 A CB -0.458 18.556 19.000 0.023 0.000 0.810 91 A HN 0.420 nan 8.150 nan 0.000 0.446 92 L N -0.316 120.897 121.223 -0.016 0.000 2.791 92 L HA 0.126 4.503 4.340 0.063 0.000 0.239 92 L C -0.214 176.602 176.870 -0.090 0.000 1.203 92 L CA -0.287 54.530 54.840 -0.039 0.000 1.002 92 L CB -0.345 41.701 42.059 -0.021 0.000 1.295 92 L HN 0.395 nan 8.230 nan 0.000 0.504 93 N N 1.055 119.693 118.700 -0.104 0.000 2.735 93 N HA -0.219 4.559 4.740 0.063 0.000 0.248 93 N C -0.348 175.013 175.510 -0.247 0.000 1.083 93 N CA 0.933 53.890 53.050 -0.155 0.000 0.703 93 N CB -1.157 37.251 38.487 -0.132 0.000 1.005 93 N HN 0.414 nan 8.380 nan 0.000 0.550 94 I N -0.120 120.277 120.570 -0.288 0.000 2.686 94 I HA 0.407 4.615 4.170 0.063 0.000 0.295 94 I C -0.698 175.091 176.117 -0.548 0.000 1.114 94 I CA -0.773 60.259 61.300 -0.447 0.000 1.038 94 I CB 1.373 39.110 38.000 -0.439 0.000 1.238 94 I HN -0.092 nan 8.210 nan 0.000 0.420 95 R N 6.392 126.444 120.500 -0.748 0.000 2.778 95 R HA 0.542 4.920 4.340 0.063 0.000 0.277 95 R C -2.797 173.016 176.300 -0.811 0.000 0.977 95 R CA -2.241 53.362 56.100 -0.829 0.000 0.950 95 R CB 0.947 30.742 30.300 -0.842 0.000 1.165 95 R HN 0.293 nan 8.270 nan 0.000 0.474 96 P HA 0.074 nan 4.420 nan 0.000 0.271 96 P C -0.722 176.224 177.300 -0.591 0.000 1.233 96 P CA 0.043 62.650 63.100 -0.822 0.000 0.764 96 P CB 0.001 31.096 31.700 -1.009 0.000 0.825 97 F N 4.971 124.636 119.950 -0.476 0.000 2.515 97 F HA 0.296 4.861 4.527 0.063 0.000 0.353 97 F C 0.464 176.016 175.800 -0.413 0.000 1.213 97 F CA -0.867 56.859 58.000 -0.456 0.000 1.194 97 F CB -0.136 38.625 39.000 -0.399 0.000 1.488 97 F HN 0.185 nan 8.300 nan 0.000 0.619 98 I N 4.714 125.084 120.570 -0.334 0.000 2.556 98 I HA 0.010 4.218 4.170 0.063 0.000 0.284 98 I C 0.164 176.196 176.117 -0.141 0.000 1.114 98 I CA 0.415 61.533 61.300 -0.303 0.000 1.418 98 I CB 0.658 38.366 38.000 -0.487 0.000 1.394 98 I HN 0.519 nan 8.210 nan 0.000 0.552 99 E N 7.669 127.829 120.200 -0.067 0.000 2.145 99 E HA 0.266 4.654 4.350 0.063 0.000 0.270 99 E C -1.325 175.315 176.600 0.067 0.000 0.906 99 E CA -0.697 55.725 56.400 0.036 0.000 0.761 99 E CB 0.865 30.602 29.700 0.062 0.000 1.116 99 E HN 0.369 nan 8.360 nan 0.000 0.408 100 F N 3.386 123.546 119.950 0.350 0.000 2.466 100 F HA 0.464 5.030 4.527 0.064 0.000 0.363 100 F C 1.067 177.133 175.800 0.443 0.000 1.109 100 F CA 0.493 58.736 58.000 0.405 0.000 1.161 100 F CB 1.201 40.489 39.000 0.481 0.000 1.117 100 F HN 0.613 nan 8.300 nan 0.000 0.539 101 G N 2.609 111.689 108.800 0.467 0.000 2.347 101 G HA2 0.264 4.262 3.960 0.063 0.000 0.303 101 G HA3 0.264 4.262 3.960 0.063 0.000 0.303 101 G C -1.333 173.510 174.900 -0.095 0.000 1.481 101 G CA -1.096 44.035 45.100 0.051 0.000 0.914 101 G HN 0.231 nan 8.290 nan 0.000 0.638 102 F N 0.105 120.186 119.950 0.218 0.000 2.219 102 F HA 0.732 5.297 4.527 0.063 0.000 0.249 102 F C 1.351 177.458 175.800 0.512 0.000 0.872 102 F CA -0.756 57.266 58.000 0.036 0.000 1.132 102 F CB 0.359 39.372 39.000 0.022 0.000 1.994 102 F HN 0.157 nan 8.300 nan 0.000 0.603 103 M N 1.967 122.072 119.600 0.842 0.000 2.108 103 M HA 0.301 4.819 4.480 0.063 0.000 0.354 103 M C -2.424 174.172 176.300 0.492 0.000 1.229 103 M CA -2.519 53.199 55.300 0.698 0.000 1.081 103 M CB 0.431 33.351 32.600 0.533 0.000 1.606 103 M HN 0.029 nan 8.290 nan 0.000 0.467 104 P HA 0.047 nan 4.420 nan 0.000 0.267 104 P C 0.576 178.054 177.300 0.297 0.000 1.200 104 P CA 0.035 63.358 63.100 0.371 0.000 0.772 104 P CB 0.783 32.715 31.700 0.386 0.000 0.855 105 K N 2.317 122.873 120.400 0.260 0.000 2.026 105 K HA -0.161 4.197 4.320 0.063 0.000 0.208 105 K C 1.812 178.520 176.600 0.180 0.000 1.048 105 K CA 1.788 58.187 56.287 0.187 0.000 0.929 105 K CB -0.575 32.014 32.500 0.147 0.000 0.713 105 K HN 0.488 nan 8.250 nan 0.000 0.439 106 A N 0.680 123.641 122.820 0.236 0.000 2.121 106 A HA -0.086 4.272 4.320 0.063 0.000 0.218 106 A C 1.811 179.553 177.584 0.262 0.000 1.154 106 A CA 0.983 53.167 52.037 0.245 0.000 0.679 106 A CB -0.188 18.977 19.000 0.276 0.000 0.795 106 A HN 0.337 nan 8.150 nan 0.000 0.458 107 L N -1.342 120.014 121.223 0.221 0.000 2.616 107 L HA 0.316 4.694 4.340 0.063 0.000 0.229 107 L C 1.181 178.088 176.870 0.063 0.000 1.110 107 L CA -0.042 54.850 54.840 0.087 0.000 0.884 107 L CB 0.042 42.055 42.059 -0.076 0.000 1.115 107 L HN 0.373 nan 8.230 nan 0.000 0.481 108 A N -0.635 122.237 122.820 0.087 0.000 2.371 108 A HA 0.287 4.645 4.320 0.063 0.000 0.257 108 A C 1.187 178.769 177.584 -0.003 0.000 1.089 108 A CA 0.350 52.414 52.037 0.046 0.000 0.794 108 A CB 0.589 19.635 19.000 0.075 0.000 1.029 108 A HN 0.352 nan 8.150 nan 0.000 0.488 109 S N 1.023 116.691 115.700 -0.052 0.000 2.517 109 S HA 0.448 4.956 4.470 0.063 0.000 0.214 109 S C 0.816 175.377 174.600 -0.065 0.000 0.991 109 S CA 0.453 58.612 58.200 -0.068 0.000 0.906 109 S CB -0.096 63.037 63.200 -0.112 0.000 0.789 109 S HN 1.536 nan 8.310 nan 0.000 0.513 110 G N 0.123 108.885 108.800 -0.063 0.000 2.827 110 G HA2 0.518 4.516 3.960 0.063 0.000 0.296 110 G HA3 0.518 4.516 3.960 0.063 0.000 0.296 110 G C -1.187 173.687 174.900 -0.043 0.000 1.362 110 G CA -0.387 44.676 45.100 -0.063 0.000 0.809 110 G HN 0.064 nan 8.290 nan 0.000 0.522 111 D N -0.687 119.682 120.400 -0.052 0.000 2.423 111 D HA 0.069 4.747 4.640 0.063 0.000 0.208 111 D C 1.034 177.295 176.300 -0.064 0.000 1.068 111 D CA 0.081 54.055 54.000 -0.044 0.000 0.860 111 D CB 0.443 41.218 40.800 -0.042 0.000 0.992 111 D HN 0.388 nan 8.370 nan 0.000 0.504 112 Q N 1.907 121.655 119.800 -0.087 0.000 2.263 112 Q HA 0.085 4.463 4.340 0.063 0.000 0.289 112 Q C -0.083 175.835 176.000 -0.137 0.000 1.061 112 Q CA 0.543 56.274 55.803 -0.119 0.000 0.927 112 Q CB 0.425 29.080 28.738 -0.138 0.000 1.154 112 Q HN 0.183 nan 8.270 nan 0.000 0.378 113 T N -0.106 114.341 114.554 -0.178 0.000 2.910 113 T HA 0.718 5.106 4.350 0.063 0.000 0.287 113 T C -0.735 173.726 174.700 -0.399 0.000 1.050 113 T CA -0.862 61.087 62.100 -0.253 0.000 1.011 113 T CB 1.832 70.588 68.868 -0.186 0.000 1.195 113 T HN 0.402 nan 8.240 nan 0.000 0.540 114 V N 1.350 120.901 119.914 -0.606 0.000 2.925 114 V HA 0.816 4.974 4.120 0.063 0.000 0.311 114 V C -1.383 174.193 176.094 -0.863 0.000 1.104 114 V CA -0.903 60.869 62.300 -0.879 0.000 0.954 114 V CB 0.534 31.512 31.823 -1.407 0.000 1.022 114 V HN 1.113 nan 8.190 nan 0.000 0.427 115 F N 3.193 122.858 119.950 -0.475 0.000 2.183 115 F HA -0.242 4.324 4.527 0.065 0.000 0.318 115 F C 0.479 176.123 175.800 -0.261 0.000 1.269 115 F CA 0.639 58.376 58.000 -0.439 0.000 0.912 115 F CB -1.021 37.395 39.000 -0.973 0.000 4.135 115 F HN 0.795 nan 8.300 nan 0.000 0.137 116 Y N 2.161 122.477 120.300 0.027 0.000 2.274 116 Y HA -0.174 4.415 4.550 0.065 0.000 0.290 116 Y C 1.825 177.804 175.900 0.132 0.000 1.145 116 Y CA 2.077 60.225 58.100 0.080 0.000 1.203 116 Y CB -0.216 38.332 38.460 0.145 0.000 0.984 116 Y HN 0.450 nan 8.280 nan 0.000 0.533 117 W N 0.789 122.125 121.300 0.060 0.000 3.388 117 W HA 0.300 4.998 4.660 0.063 0.000 0.324 117 W C -0.233 176.308 176.519 0.037 0.000 1.250 117 W CA 0.045 57.359 57.345 -0.051 0.000 1.809 117 W CB -1.003 28.489 29.460 0.054 0.000 1.083 117 W HN 0.035 nan 8.180 nan 0.000 0.685 118 K N 1.104 121.420 120.400 -0.141 0.000 3.451 118 K HA -0.148 4.210 4.320 0.063 0.000 0.273 118 K C 0.646 177.211 176.600 -0.058 0.000 0.944 118 K CA 0.730 56.935 56.287 -0.138 0.000 0.734 118 K CB -1.600 30.865 32.500 -0.058 0.000 1.437 118 K HN 0.361 nan 8.250 nan 0.000 0.454 119 G N 1.399 110.070 108.800 -0.215 0.000 2.380 119 G HA2 0.055 4.053 3.960 0.063 0.000 0.262 119 G HA3 0.055 4.053 3.960 0.063 0.000 0.262 119 G C -0.085 174.733 174.900 -0.138 0.000 1.243 119 G CA -0.517 44.586 45.100 0.006 0.000 0.865 119 G HN 0.356 nan 8.290 nan 0.000 0.513 120 N N 1.223 119.979 118.700 0.093 0.000 2.497 120 N HA 0.048 4.826 4.740 0.063 0.000 0.268 120 N C 0.922 176.546 175.510 0.191 0.000 1.171 120 N CA -0.200 52.902 53.050 0.086 0.000 0.948 120 N CB 1.634 40.216 38.487 0.158 0.000 1.069 120 N HN 0.348 nan 8.380 nan 0.000 0.460 121 V N 0.443 120.418 119.914 0.102 0.000 3.043 121 V HA 0.247 4.405 4.120 0.063 0.000 0.357 121 V C 0.653 176.894 176.094 0.244 0.000 1.372 121 V CA -0.429 62.077 62.300 0.344 0.000 1.214 121 V CB -0.596 31.273 31.823 0.076 0.000 1.224 121 V HN 0.642 nan 8.190 nan 0.000 0.507 122 T N -0.727 113.872 114.554 0.076 0.000 2.934 122 T HA 0.653 5.041 4.350 0.063 0.000 0.283 122 T C -2.606 171.936 174.700 -0.263 0.000 1.005 122 T CA -2.128 59.848 62.100 -0.207 0.000 1.041 122 T CB 1.671 70.440 68.868 -0.166 0.000 1.042 122 T HN 0.269 nan 8.240 nan 0.000 0.505 123 P HA 0.217 nan 4.420 nan 0.000 0.270 123 P C -2.580 174.508 177.300 -0.353 0.000 1.223 123 P CA -1.439 61.428 63.100 -0.388 0.000 0.785 123 P CB -0.781 30.713 31.700 -0.344 0.000 0.923 124 P HA 0.061 nan 4.420 nan 0.000 0.276 124 P C 0.661 177.738 177.300 -0.371 0.000 1.230 124 P CA -0.138 62.712 63.100 -0.416 0.000 0.776 124 P CB 0.705 32.090 31.700 -0.526 0.000 0.888 125 K N 1.116 121.411 120.400 -0.176 0.000 2.152 125 K HA -0.106 4.252 4.320 0.063 0.000 0.206 125 K C 0.527 177.082 176.600 -0.074 0.000 1.048 125 K CA 1.306 57.533 56.287 -0.100 0.000 0.933 125 K CB -0.170 32.310 32.500 -0.034 0.000 0.721 125 K HN 0.286 nan 8.250 nan 0.000 0.447 126 D N -1.019 119.334 120.400 -0.078 0.000 2.620 126 D HA 0.152 4.830 4.640 0.063 0.000 0.252 126 D C -0.449 175.853 176.300 0.004 0.000 1.207 126 D CA -0.851 53.152 54.000 0.004 0.000 0.884 126 D CB 0.806 41.637 40.800 0.051 0.000 1.262 126 D HN 0.044 nan 8.370 nan 0.000 0.552 127 Y N 2.213 122.561 120.300 0.079 0.000 2.373 127 Y HA -0.095 4.493 4.550 0.063 0.000 0.293 127 Y C 1.942 177.936 175.900 0.156 0.000 1.129 127 Y CA 0.593 58.764 58.100 0.118 0.000 1.226 127 Y CB 0.134 38.637 38.460 0.072 0.000 1.000 127 Y HN 0.397 nan 8.280 nan 0.000 0.549 128 N N 0.327 119.171 118.700 0.240 0.000 2.149 128 N HA -0.159 4.619 4.740 0.063 0.000 0.188 128 N C 1.509 177.109 175.510 0.150 0.000 1.019 128 N CA 1.391 54.541 53.050 0.167 0.000 0.857 128 N CB -0.212 38.348 38.487 0.121 0.000 0.997 128 N HN 0.346 nan 8.380 nan 0.000 0.426 129 K N -0.545 119.941 120.400 0.142 0.000 2.155 129 K HA -0.099 4.259 4.320 0.063 0.000 0.203 129 K C 1.908 178.566 176.600 0.097 0.000 1.052 129 K CA 0.488 56.843 56.287 0.114 0.000 0.948 129 K CB -0.097 32.453 32.500 0.083 0.000 0.728 129 K HN 0.359 nan 8.250 nan 0.000 0.448 130 W N 2.776 124.045 121.300 -0.052 0.000 2.381 130 W HA -0.168 4.530 4.660 0.063 0.000 0.301 130 W C 1.947 178.454 176.519 -0.021 0.000 1.205 130 W CA 1.237 58.552 57.345 -0.049 0.000 1.285 130 W CB -0.058 29.383 29.460 -0.032 0.000 1.133 130 W HN 0.031 nan 8.180 nan 0.000 0.521 131 R N 0.694 121.259 120.500 0.109 0.000 2.073 131 R HA -0.179 4.199 4.340 0.063 0.000 0.234 131 R C 1.586 177.816 176.300 -0.118 0.000 1.134 131 R CA 2.283 58.372 56.100 -0.018 0.000 0.952 131 R CB -0.666 29.677 30.300 0.072 0.000 0.850 131 R HN -0.018 nan 8.270 nan 0.000 0.433 132 D N 0.888 121.267 120.400 -0.035 0.000 2.264 132 D HA -0.144 4.534 4.640 0.063 0.000 0.208 132 D C 1.853 178.105 176.300 -0.080 0.000 0.966 132 D CA 0.462 54.447 54.000 -0.025 0.000 0.864 132 D CB -0.129 40.725 40.800 0.090 0.000 0.933 132 D HN 0.262 nan 8.370 nan 0.000 0.499 133 L N 0.533 121.695 121.223 -0.102 0.000 2.005 133 L HA -0.153 4.225 4.340 0.063 0.000 0.207 133 L C 1.957 178.635 176.870 -0.320 0.000 1.072 133 L CA 1.042 55.807 54.840 -0.125 0.000 0.744 133 L CB -0.086 41.819 42.059 -0.256 0.000 0.895 133 L HN -0.030 nan 8.230 nan 0.000 0.433 134 I N -0.573 119.703 120.570 -0.491 0.000 2.286 134 I HA -0.229 3.979 4.170 0.063 0.000 0.248 134 I C 2.652 178.567 176.117 -0.337 0.000 1.115 134 I CA 1.061 62.030 61.300 -0.551 0.000 1.392 134 I CB -1.263 36.274 38.000 -0.771 0.000 1.065 134 I HN 0.120 nan 8.210 nan 0.000 0.418 135 V N 1.355 121.104 119.914 -0.275 0.000 2.358 135 V HA -0.226 3.932 4.120 0.063 0.000 0.246 135 V C 2.807 178.764 176.094 -0.228 0.000 1.047 135 V CA 1.763 63.939 62.300 -0.208 0.000 1.035 135 V CB -0.971 30.760 31.823 -0.153 0.000 0.658 135 V HN 0.453 nan 8.190 nan 0.000 0.452 136 A N -0.622 122.001 122.820 -0.329 0.000 1.930 136 A HA -0.130 4.228 4.320 0.063 0.000 0.217 136 A C 2.357 179.800 177.584 -0.236 0.000 1.175 136 A CA 1.982 53.767 52.037 -0.419 0.000 0.627 136 A CB -0.481 17.836 19.000 -1.137 0.000 0.815 136 A HN 0.341 nan 8.150 nan 0.000 0.443 137 V N -0.785 119.005 119.914 -0.208 0.000 2.346 137 V HA -0.155 4.003 4.120 0.063 0.000 0.244 137 V C 2.560 178.373 176.094 -0.467 0.000 1.037 137 V CA 1.745 63.913 62.300 -0.220 0.000 1.029 137 V CB -0.484 31.319 31.823 -0.034 0.000 0.663 137 V HN 0.344 nan 8.190 nan 0.000 0.454 138 V N -0.150 119.661 119.914 -0.172 0.000 2.343 138 V HA -0.225 3.933 4.120 0.063 0.000 0.247 138 V C 2.588 178.638 176.094 -0.074 0.000 1.051 138 V CA 2.278 64.583 62.300 0.008 0.000 1.036 138 V CB -0.629 31.194 31.823 0.000 0.000 0.654 138 V HN 0.535 nan 8.190 nan 0.000 0.451 139 S N -0.770 114.846 115.700 -0.139 0.000 2.370 139 S HA -0.283 4.225 4.470 0.063 0.000 0.226 139 S C 2.004 176.512 174.600 -0.153 0.000 1.033 139 S CA 2.023 60.147 58.200 -0.126 0.000 1.011 139 S CB -0.477 62.648 63.200 -0.125 0.000 0.852 139 S HN 0.821 nan 8.310 nan 0.000 0.457 140 H N 0.936 119.773 119.070 -0.389 0.000 2.387 140 H HA 0.005 4.599 4.556 0.063 0.000 0.299 140 H C 1.665 176.827 175.328 -0.278 0.000 1.090 140 H CA 1.578 57.291 56.048 -0.558 0.000 1.332 140 H CB -0.657 28.297 29.762 -1.347 0.000 1.386 140 H HN 0.503 nan 8.280 nan 0.000 0.516 141 F N -0.317 119.450 119.950 -0.306 0.000 2.126 141 F HA -0.150 4.415 4.527 0.064 0.000 0.299 141 F C 2.481 178.216 175.800 -0.109 0.000 1.096 141 F CA 0.779 58.724 58.000 -0.092 0.000 1.255 141 F CB -0.172 38.898 39.000 0.118 0.000 0.997 141 F HN 0.161 nan 8.300 nan 0.000 0.479 142 I N 0.103 120.689 120.570 0.027 0.000 2.202 142 I HA -0.242 3.966 4.170 0.063 0.000 0.242 142 I C 2.199 178.269 176.117 -0.077 0.000 1.091 142 I CA 1.353 62.627 61.300 -0.043 0.000 1.368 142 I CB -0.439 37.528 38.000 -0.056 0.000 1.058 142 I HN 0.103 nan 8.210 nan 0.000 0.410 143 E N 0.341 120.474 120.200 -0.112 0.000 2.097 143 E HA -0.292 4.096 4.350 0.063 0.000 0.196 143 E C 2.291 178.787 176.600 -0.173 0.000 1.000 143 E CA 1.327 57.660 56.400 -0.112 0.000 0.804 143 E CB -0.091 29.566 29.700 -0.071 0.000 0.740 143 E HN 0.329 nan 8.360 nan 0.000 0.454 144 R N -0.703 119.600 120.500 -0.330 0.000 2.080 144 R HA -0.067 4.311 4.340 0.063 0.000 0.222 144 R C 1.368 177.360 176.300 -0.514 0.000 1.107 144 R CA 1.167 56.953 56.100 -0.524 0.000 0.980 144 R CB 0.130 29.858 30.300 -0.954 0.000 0.879 144 R HN 0.221 nan 8.270 nan 0.000 0.439 145 Y N -1.075 119.181 120.300 -0.073 0.000 2.462 145 Y HA 0.368 4.956 4.550 0.063 0.000 0.253 145 Y C 0.647 176.499 175.900 -0.080 0.000 1.095 145 Y CA 0.160 58.230 58.100 -0.050 0.000 1.283 145 Y CB 1.380 39.822 38.460 -0.029 0.000 1.138 145 Y HN 0.295 nan 8.280 nan 0.000 0.522 146 G N 0.801 109.612 108.800 0.019 0.000 2.712 146 G HA2 -0.227 3.771 3.960 0.063 0.000 0.686 146 G HA3 -0.227 3.771 3.960 0.063 0.000 0.686 146 G C 0.024 174.888 174.900 -0.061 0.000 1.181 146 G CA -0.293 44.794 45.100 -0.021 0.000 0.762 146 G HN 0.149 nan 8.290 nan 0.000 0.641 147 I N 0.822 121.357 120.570 -0.058 0.000 2.361 147 I HA -0.047 4.161 4.170 0.063 0.000 0.251 147 I C 2.407 178.475 176.117 -0.082 0.000 1.133 147 I CA 2.412 63.669 61.300 -0.072 0.000 1.413 147 I CB -0.184 37.796 38.000 -0.033 0.000 1.073 147 I HN 0.671 nan 8.210 nan 0.000 0.424 148 E N 0.175 120.341 120.200 -0.057 0.000 2.058 148 E HA -0.300 4.088 4.350 0.063 0.000 0.194 148 E C 2.022 178.571 176.600 -0.084 0.000 0.997 148 E CA 1.604 57.973 56.400 -0.051 0.000 0.801 148 E CB -0.329 29.354 29.700 -0.028 0.000 0.746 148 E HN 0.578 nan 8.360 nan 0.000 0.450 149 E N 1.177 121.314 120.200 -0.105 0.000 2.028 149 E HA -0.117 4.271 4.350 0.063 0.000 0.191 149 E C 2.124 178.453 176.600 -0.451 0.000 0.988 149 E CA 1.020 57.336 56.400 -0.139 0.000 0.799 149 E CB -0.181 29.491 29.700 -0.047 0.000 0.755 149 E HN 0.025 nan 8.360 nan 0.000 0.447 150 V N 0.977 120.502 119.914 -0.647 0.000 2.626 150 V HA -0.139 4.019 4.120 0.063 0.000 0.252 150 V C 2.304 178.082 176.094 -0.526 0.000 1.067 150 V CA 1.837 63.453 62.300 -1.141 0.000 1.081 150 V CB -0.551 30.847 31.823 -0.708 0.000 0.686 150 V HN 0.219 nan 8.190 nan 0.000 0.468 151 R N 0.535 120.905 120.500 -0.218 0.000 2.235 151 R HA -0.087 4.291 4.340 0.063 0.000 0.213 151 R C 2.222 178.547 176.300 0.041 0.000 1.059 151 R CA 1.539 57.627 56.100 -0.019 0.000 0.997 151 R CB -0.356 29.940 30.300 -0.007 0.000 0.884 151 R HN 0.739 nan 8.270 nan 0.000 0.462 152 T N -2.730 111.838 114.554 0.023 0.000 3.148 152 T HA 0.009 4.397 4.350 0.063 0.000 0.253 152 T C 0.334 175.248 174.700 0.358 0.000 1.134 152 T CA -0.211 61.992 62.100 0.171 0.000 1.051 152 T CB 0.020 68.988 68.868 0.166 0.000 0.959 152 T HN 0.035 nan 8.240 nan 0.000 0.525 153 W N 0.842 122.130 121.300 -0.020 0.000 2.260 153 W HA 0.755 5.454 4.660 0.065 0.000 0.366 153 W C -0.162 176.092 176.519 -0.442 0.000 1.315 153 W CA -2.121 55.082 57.345 -0.237 0.000 1.458 153 W CB 0.064 29.265 29.460 -0.430 0.000 1.255 153 W HN 0.026 nan 8.180 nan 0.000 0.671 154 L N 0.575 121.401 121.223 -0.661 0.000 2.370 154 L HA 0.508 4.886 4.340 0.063 0.000 0.266 154 L C -1.173 175.197 176.870 -0.834 0.000 1.002 154 L CA -0.588 53.756 54.840 -0.828 0.000 0.818 154 L CB 1.611 42.544 42.059 -1.877 0.000 1.325 154 L HN 0.048 nan 8.230 nan 0.000 0.418 155 F N 0.908 120.883 119.950 0.042 0.000 2.513 155 F HA 0.384 4.949 4.527 0.064 0.000 0.358 155 F C 0.096 176.158 175.800 0.436 0.000 1.118 155 F CA -0.533 57.563 58.000 0.160 0.000 1.037 155 F CB 1.443 40.593 39.000 0.249 0.000 1.276 155 F HN 0.365 nan 8.300 nan 0.000 0.446 156 E N 2.630 123.161 120.200 0.551 0.000 2.216 156 E HA 0.550 4.938 4.350 0.063 0.000 0.279 156 E C -1.194 175.728 176.600 0.537 0.000 0.997 156 E CA -0.650 56.126 56.400 0.627 0.000 0.817 156 E CB 1.693 31.758 29.700 0.609 0.000 1.096 156 E HN 0.369 nan 8.360 nan 0.000 0.393 157 V N 6.782 127.054 119.914 0.597 0.000 2.348 157 V HA 0.192 4.350 4.120 0.063 0.000 0.270 157 V C 0.119 176.639 176.094 0.709 0.000 1.037 157 V CA -0.430 62.301 62.300 0.718 0.000 0.872 157 V CB -0.414 31.853 31.823 0.740 0.000 1.002 157 V HN 0.788 nan 8.190 nan 0.000 0.464 158 W N 3.719 125.259 121.300 0.399 0.000 3.078 158 W HA -0.244 4.455 4.660 0.065 0.000 0.276 158 W C -0.507 176.084 176.519 0.120 0.000 0.557 158 W CA 0.627 58.127 57.345 0.259 0.000 0.459 158 W CB -0.082 29.488 29.460 0.184 0.000 2.859 158 W HN 0.763 nan 8.180 nan 0.000 0.416 159 N N 1.206 119.818 118.700 -0.146 0.000 2.310 159 N HA 0.265 5.043 4.740 0.063 0.000 0.292 159 N C -0.812 174.613 175.510 -0.142 0.000 1.049 159 N CA 0.309 53.279 53.050 -0.135 0.000 0.849 159 N CB 1.023 39.412 38.487 -0.164 0.000 1.532 159 N HN 0.333 nan 8.380 nan 0.000 0.479 160 E N 1.386 121.437 120.200 -0.247 0.000 2.199 160 E HA -0.174 4.214 4.350 0.063 0.000 0.208 160 E C -1.678 174.836 176.600 -0.144 0.000 1.310 160 E CA 0.204 56.437 56.400 -0.279 0.000 0.709 160 E CB -0.542 28.915 29.700 -0.407 0.000 1.127 160 E HN 0.620 nan 8.360 nan 0.000 0.354 161 P HA -0.191 nan 4.420 nan 0.000 0.225 161 P C 0.855 177.916 177.300 -0.398 0.000 1.148 161 P CA 1.234 64.163 63.100 -0.285 0.000 0.779 161 P CB -0.001 31.175 31.700 -0.873 0.000 0.780 162 N N -0.295 117.842 118.700 -0.937 0.000 2.449 162 N HA -0.017 4.761 4.740 0.063 0.000 0.191 162 N C 0.258 175.555 175.510 -0.355 0.000 1.161 162 N CA 0.083 52.499 53.050 -1.057 0.000 0.863 162 N CB -0.346 37.103 38.487 -1.731 0.000 0.980 162 N HN 0.244 nan 8.380 nan 0.000 0.458 163 L N 0.499 121.648 121.223 -0.124 0.000 2.341 163 L HA 0.266 4.644 4.340 0.063 0.000 0.278 163 L C 1.056 177.978 176.870 0.086 0.000 1.005 163 L CA -0.533 54.318 54.840 0.019 0.000 0.818 163 L CB 2.331 44.474 42.059 0.141 0.000 1.259 163 L HN -0.252 nan 8.230 nan 0.000 0.418 164 V N 4.789 124.713 119.914 0.017 0.000 2.626 164 V HA -0.205 3.953 4.120 0.063 0.000 0.252 164 V C 1.878 177.923 176.094 -0.082 0.000 1.067 164 V CA 1.832 64.127 62.300 -0.009 0.000 1.081 164 V CB -0.426 31.374 31.823 -0.038 0.000 0.686 164 V HN 0.827 nan 8.190 nan 0.000 0.468 165 N N -0.782 117.809 118.700 -0.181 0.000 2.381 165 N HA -0.102 4.676 4.740 0.063 0.000 0.182 165 N C 1.353 176.498 175.510 -0.607 0.000 1.025 165 N CA 1.439 54.217 53.050 -0.453 0.000 0.888 165 N CB -0.072 38.026 38.487 -0.648 0.000 0.965 165 N HN 0.522 nan 8.380 nan 0.000 0.438 166 F N -1.556 118.341 119.950 -0.089 0.000 2.704 166 F HA 0.269 4.834 4.527 0.063 0.000 0.304 166 F C 0.494 176.574 175.800 0.467 0.000 1.094 166 F CA -0.286 57.711 58.000 -0.004 0.000 1.275 166 F CB 0.782 39.801 39.000 0.032 0.000 1.073 166 F HN 0.027 nan 8.300 nan 0.000 0.586 167 W N 1.829 123.271 121.300 0.237 0.000 3.615 167 W HA 0.196 4.894 4.660 0.063 0.000 0.319 167 W C -1.183 175.364 176.519 0.047 0.000 1.172 167 W CA -1.268 56.206 57.345 0.215 0.000 1.240 167 W CB 0.895 30.483 29.460 0.215 0.000 1.313 167 W HN -0.477 nan 8.180 nan 0.000 0.487 168 K N 5.335 125.379 120.400 -0.594 0.000 2.440 168 K HA -0.118 4.240 4.320 0.063 0.000 0.275 168 K C 0.155 176.510 176.600 -0.408 0.000 1.082 168 K CA 1.526 57.511 56.287 -0.503 0.000 1.135 168 K CB 0.290 32.439 32.500 -0.586 0.000 0.864 168 K HN 0.584 nan 8.250 nan 0.000 0.479 169 D N 2.575 122.861 120.400 -0.191 0.000 3.039 169 D HA -0.249 4.429 4.640 0.063 0.000 0.222 169 D C 0.227 176.534 176.300 0.012 0.000 1.179 169 D CA 1.269 55.215 54.000 -0.090 0.000 0.880 169 D CB -1.476 39.264 40.800 -0.100 0.000 1.115 169 D HN 0.843 nan 8.370 nan 0.000 0.416 170 A N -0.607 122.265 122.820 0.086 0.000 2.704 170 A HA -0.321 4.037 4.320 0.063 0.000 0.299 170 A C 0.449 178.265 177.584 0.386 0.000 1.507 170 A CA 1.057 53.253 52.037 0.266 0.000 0.776 170 A CB -1.564 17.535 19.000 0.165 0.000 1.027 170 A HN 0.444 nan 8.150 nan 0.000 0.475 171 N N 0.035 118.928 118.700 0.321 0.000 2.415 171 N HA 0.170 4.948 4.740 0.063 0.000 0.250 171 N C 0.968 176.647 175.510 0.282 0.000 1.127 171 N CA 0.562 53.740 53.050 0.213 0.000 0.945 171 N CB 0.829 39.341 38.487 0.041 0.000 1.196 171 N HN 0.636 nan 8.380 nan 0.000 0.499 172 K N 2.828 123.215 120.400 -0.021 0.000 2.009 172 K HA -0.173 4.185 4.320 0.063 0.000 0.210 172 K C 1.376 177.438 176.600 -0.896 0.000 1.049 172 K CA 1.486 57.306 56.287 -0.778 0.000 0.929 172 K CB 0.161 32.063 32.500 -0.997 0.000 0.714 172 K HN 0.423 nan 8.250 nan 0.000 0.440 173 Q N 0.459 119.982 119.800 -0.462 0.000 2.124 173 Q HA -0.181 4.197 4.340 0.063 0.000 0.202 173 Q C 1.996 177.904 176.000 -0.154 0.000 0.977 173 Q CA 1.621 57.255 55.803 -0.281 0.000 0.850 173 Q CB -0.208 28.486 28.738 -0.073 0.000 0.901 173 Q HN 0.405 nan 8.270 nan 0.000 0.429 174 E N -0.456 119.747 120.200 0.006 0.000 2.150 174 E HA -0.165 4.223 4.350 0.063 0.000 0.193 174 E C 1.715 178.477 176.600 0.269 0.000 0.985 174 E CA 0.676 57.184 56.400 0.181 0.000 0.814 174 E CB -0.261 29.587 29.700 0.246 0.000 0.752 174 E HN 0.393 nan 8.360 nan 0.000 0.466 175 Y N -0.110 120.232 120.300 0.070 0.000 2.163 175 Y HA -0.136 4.452 4.550 0.063 0.000 0.288 175 Y C 1.651 177.483 175.900 -0.114 0.000 1.136 175 Y CA 1.774 59.721 58.100 -0.256 0.000 1.147 175 Y CB -0.587 37.673 38.460 -0.334 0.000 0.987 175 Y HN 0.092 nan 8.280 nan 0.000 0.509 176 F N 0.652 120.321 119.950 -0.469 0.000 2.126 176 F HA -0.258 4.307 4.527 0.063 0.000 0.299 176 F C 2.607 178.045 175.800 -0.604 0.000 1.096 176 F CA 1.374 58.862 58.000 -0.852 0.000 1.255 176 F CB -0.334 37.754 39.000 -1.521 0.000 0.997 176 F HN 0.021 nan 8.300 nan 0.000 0.479 177 K N 0.955 121.243 120.400 -0.188 0.000 2.026 177 K HA -0.235 4.123 4.320 0.063 0.000 0.208 177 K C 2.064 178.555 176.600 -0.182 0.000 1.048 177 K CA 1.361 57.566 56.287 -0.136 0.000 0.929 177 K CB -0.356 31.994 32.500 -0.250 0.000 0.713 177 K HN 0.189 nan 8.250 nan 0.000 0.439 178 L N 0.574 121.698 121.223 -0.165 0.000 2.046 178 L HA -0.186 4.192 4.340 0.063 0.000 0.208 178 L C 2.187 179.021 176.870 -0.061 0.000 1.077 178 L CA 1.690 56.484 54.840 -0.077 0.000 0.747 178 L CB -0.690 41.213 42.059 -0.261 0.000 0.896 178 L HN 0.313 nan 8.230 nan 0.000 0.432 179 Y N 0.365 120.470 120.300 -0.324 0.000 2.242 179 Y HA -0.246 4.342 4.550 0.063 0.000 0.291 179 Y C 2.568 178.509 175.900 0.068 0.000 1.137 179 Y CA 2.066 60.082 58.100 -0.141 0.000 1.181 179 Y CB -0.131 38.177 38.460 -0.253 0.000 0.989 179 Y HN 0.531 nan 8.280 nan 0.000 0.527 180 E N -0.555 119.700 120.200 0.091 0.000 2.072 180 E HA -0.145 4.243 4.350 0.063 0.000 0.191 180 E C 1.944 178.535 176.600 -0.015 0.000 0.985 180 E CA 1.660 58.120 56.400 0.100 0.000 0.801 180 E CB -0.267 29.606 29.700 0.289 0.000 0.750 180 E HN 0.320 nan 8.360 nan 0.000 0.452 181 V N 0.928 120.856 119.914 0.023 0.000 2.427 181 V HA -0.210 3.948 4.120 0.063 0.000 0.248 181 V C 2.308 178.452 176.094 0.083 0.000 1.051 181 V CA 2.051 64.400 62.300 0.082 0.000 1.048 181 V CB -0.664 31.279 31.823 0.199 0.000 0.666 181 V HN 0.387 nan 8.190 nan 0.000 0.456 182 T N 0.557 115.163 114.554 0.087 0.000 2.732 182 T HA -0.066 4.322 4.350 0.063 0.000 0.261 182 T C 2.122 176.738 174.700 -0.140 0.000 1.040 182 T CA 1.539 63.655 62.100 0.027 0.000 1.145 182 T CB -0.415 68.562 68.868 0.183 0.000 0.866 182 T HN 0.541 nan 8.240 nan 0.000 0.427 183 A N 1.691 124.333 122.820 -0.296 0.000 1.933 183 A HA -0.091 4.267 4.320 0.063 0.000 0.218 183 A C 2.385 179.878 177.584 -0.151 0.000 1.175 183 A CA 1.262 53.112 52.037 -0.311 0.000 0.628 183 A CB -0.434 18.177 19.000 -0.648 0.000 0.814 183 A HN 0.353 nan 8.150 nan 0.000 0.444 184 R N -0.800 119.630 120.500 -0.118 0.000 2.090 184 R HA 0.012 4.390 4.340 0.063 0.000 0.228 184 R C 2.524 178.779 176.300 -0.076 0.000 1.110 184 R CA 1.003 57.061 56.100 -0.071 0.000 0.973 184 R CB -0.410 29.864 30.300 -0.043 0.000 0.869 184 R HN 0.505 nan 8.270 nan 0.000 0.440 185 A N 0.826 123.593 122.820 -0.088 0.000 1.908 185 A HA -0.138 4.220 4.320 0.063 0.000 0.218 185 A C 2.335 179.837 177.584 -0.136 0.000 1.181 185 A CA 1.464 53.433 52.037 -0.113 0.000 0.627 185 A CB -0.627 18.281 19.000 -0.153 0.000 0.818 185 A HN 0.100 nan 8.150 nan 0.000 0.445 186 V N 0.458 120.283 119.914 -0.147 0.000 2.220 186 V HA -0.263 3.895 4.120 0.063 0.000 0.246 186 V C 2.545 178.563 176.094 -0.126 0.000 1.049 186 V CA 2.245 64.454 62.300 -0.153 0.000 1.003 186 V CB -0.614 31.142 31.823 -0.112 0.000 0.634 186 V HN 0.425 nan 8.190 nan 0.000 0.444 187 K N 0.884 121.231 120.400 -0.089 0.000 2.160 187 K HA -0.162 4.196 4.320 0.063 0.000 0.206 187 K C 2.391 178.946 176.600 -0.074 0.000 1.047 187 K CA 1.843 58.089 56.287 -0.068 0.000 0.930 187 K CB -0.790 31.683 32.500 -0.045 0.000 0.720 187 K HN 0.726 nan 8.250 nan 0.000 0.450 188 S N -0.156 115.498 115.700 -0.077 0.000 2.428 188 S HA -0.049 4.459 4.470 0.063 0.000 0.230 188 S C 2.164 176.719 174.600 -0.075 0.000 1.014 188 S CA 0.807 58.966 58.200 -0.070 0.000 0.957 188 S CB -0.353 62.809 63.200 -0.063 0.000 0.784 188 S HN -0.020 nan 8.310 nan 0.000 0.499 189 V N 1.455 121.315 119.914 -0.090 0.000 2.379 189 V HA 0.112 4.270 4.120 0.063 0.000 0.245 189 V C 0.695 176.739 176.094 -0.082 0.000 1.044 189 V CA 1.511 63.758 62.300 -0.089 0.000 1.036 189 V CB -0.477 31.282 31.823 -0.106 0.000 0.664 189 V HN 0.607 nan 8.190 nan 0.000 0.453 190 D N -1.633 118.714 120.400 -0.088 0.000 2.795 190 D HA 0.157 4.835 4.640 0.063 0.000 0.206 190 D C -2.529 173.724 176.300 -0.079 0.000 1.278 190 D CA -0.891 53.061 54.000 -0.080 0.000 0.839 190 D CB 2.420 43.186 40.800 -0.057 0.000 1.700 190 D HN -0.011 nan 8.370 nan 0.000 0.549 191 P HA 0.014 nan 4.420 nan 0.000 0.237 191 P C 0.766 178.039 177.300 -0.046 0.000 1.178 191 P CA 0.747 63.782 63.100 -0.108 0.000 0.766 191 P CB 0.160 31.760 31.700 -0.167 0.000 0.876 192 H N -0.876 118.196 119.070 0.005 0.000 2.544 192 H HA 0.179 4.773 4.556 0.063 0.000 0.269 192 H C 0.818 176.178 175.328 0.053 0.000 0.970 192 H CA -0.463 55.602 56.048 0.027 0.000 1.219 192 H CB -0.043 29.729 29.762 0.016 0.000 1.421 192 H HN 0.049 nan 8.280 nan 0.000 0.555 193 L N 2.565 123.872 121.223 0.141 0.000 2.462 193 L HA -0.008 4.370 4.340 0.063 0.000 0.272 193 L C 0.038 177.029 176.870 0.202 0.000 1.166 193 L CA -0.131 54.787 54.840 0.131 0.000 0.880 193 L CB 0.384 42.378 42.059 -0.109 0.000 1.142 193 L HN 0.185 nan 8.230 nan 0.000 0.473 194 Q N 3.592 123.595 119.800 0.339 0.000 2.307 194 Q HA 0.280 4.658 4.340 0.063 0.000 0.259 194 Q C -0.277 176.054 176.000 0.551 0.000 0.998 194 Q CA -0.028 56.008 55.803 0.388 0.000 0.923 194 Q CB 1.976 30.916 28.738 0.335 0.000 1.196 194 Q HN 0.470 nan 8.270 nan 0.000 0.416 195 V N 1.702 121.865 119.914 0.416 0.000 2.769 195 V HA 0.959 5.117 4.120 0.063 0.000 0.312 195 V C -0.116 176.033 176.094 0.091 0.000 1.058 195 V CA -0.107 62.432 62.300 0.398 0.000 0.952 195 V CB 1.903 33.878 31.823 0.253 0.000 1.019 195 V HN 0.874 nan 8.190 nan 0.000 0.445 196 G N 2.481 111.181 108.800 -0.166 0.000 2.548 196 G HA2 0.805 4.803 3.960 0.063 0.000 0.301 196 G HA3 0.805 4.803 3.960 0.063 0.000 0.301 196 G C -0.519 174.246 174.900 -0.225 0.000 1.349 196 G CA 0.046 44.652 45.100 -0.823 0.000 0.792 196 G HN 1.561 nan 8.290 nan 0.000 0.481 197 G N -1.552 107.039 108.800 -0.349 0.000 2.348 197 G HA2 0.648 4.646 3.960 0.063 0.000 0.296 197 G HA3 0.648 4.646 3.960 0.063 0.000 0.296 197 G C -2.800 171.751 174.900 -0.583 0.000 1.258 197 G CA 0.257 45.156 45.100 -0.335 0.000 0.868 197 G HN 0.608 nan 8.290 nan 0.000 0.488 198 P HA 0.332 nan 4.420 nan 0.000 0.266 198 P C 0.766 177.832 177.300 -0.391 0.000 1.381 198 P CA 1.141 63.884 63.100 -0.595 0.000 0.940 198 P CB 0.867 32.249 31.700 -0.530 0.000 1.435 199 A N 0.236 122.872 122.820 -0.307 0.000 2.887 199 A HA -0.211 4.147 4.320 0.063 0.000 0.257 199 A C 0.503 177.765 177.584 -0.536 0.000 1.372 199 A CA 0.788 52.590 52.037 -0.391 0.000 0.879 199 A CB -2.818 16.053 19.000 -0.215 0.000 1.082 199 A HN 0.504 nan 8.150 nan 0.000 0.703 200 I N -1.882 118.426 120.570 -0.436 0.000 2.823 200 I HA 0.552 4.760 4.170 0.063 0.000 0.290 200 I C 1.243 177.195 176.117 -0.275 0.000 1.091 200 I CA -0.678 60.382 61.300 -0.400 0.000 1.365 200 I CB 0.614 38.388 38.000 -0.377 0.000 1.427 200 I HN 0.791 nan 8.210 nan 0.000 0.583 201 C N 3.346 122.539 119.300 -0.180 0.000 2.480 201 C HA 0.821 5.319 4.460 0.063 0.000 0.344 201 C C 1.156 176.128 174.990 -0.031 0.000 1.380 201 C CA -0.024 58.982 59.018 -0.019 0.000 2.386 201 C CB 0.006 27.737 27.740 -0.016 0.000 2.210 201 C HN 1.088 nan 8.230 nan 0.000 0.640 202 G N -0.844 107.988 108.800 0.053 0.000 2.653 202 G HA2 0.491 4.489 3.960 0.063 0.000 0.265 202 G HA3 0.491 4.489 3.960 0.063 0.000 0.265 202 G C 1.067 175.982 174.900 0.025 0.000 1.237 202 G CA 0.100 45.235 45.100 0.059 0.000 0.946 202 G HN 2.525 nan 8.290 nan 0.000 0.522 203 G N -1.873 106.953 108.800 0.043 0.000 2.175 203 G HA2 -0.034 3.964 3.960 0.063 0.000 0.244 203 G HA3 -0.034 3.964 3.960 0.063 0.000 0.244 203 G C 0.552 175.478 174.900 0.043 0.000 0.982 203 G CA 1.035 46.158 45.100 0.039 0.000 0.641 203 G HN 2.187 nan 8.290 nan 0.000 0.527 204 S N -0.680 115.046 115.700 0.045 0.000 2.730 204 S HA 0.418 4.926 4.470 0.063 0.000 0.150 204 S C -0.004 174.698 174.600 0.170 0.000 1.139 204 S CA 0.344 58.610 58.200 0.110 0.000 1.155 204 S CB 0.822 64.085 63.200 0.104 0.000 1.682 204 S HN -0.040 nan 8.310 nan 0.000 0.452 205 D N 2.582 123.067 120.400 0.142 0.000 2.350 205 D HA -0.096 4.582 4.640 0.063 0.000 0.216 205 D C 2.123 178.546 176.300 0.205 0.000 0.968 205 D CA 0.967 55.060 54.000 0.154 0.000 0.894 205 D CB 0.174 41.040 40.800 0.110 0.000 0.909 205 D HN 0.839 nan 8.370 nan 0.000 0.520 206 E N -0.069 120.261 120.200 0.217 0.000 2.265 206 E HA -0.208 4.180 4.350 0.063 0.000 0.196 206 E C 1.683 178.449 176.600 0.277 0.000 0.996 206 E CA 0.556 57.081 56.400 0.208 0.000 0.832 206 E CB -0.801 28.993 29.700 0.156 0.000 0.756 206 E HN 0.363 nan 8.360 nan 0.000 0.491 207 W N 1.239 122.619 121.300 0.133 0.000 2.350 207 W HA -0.016 4.683 4.660 0.064 0.000 0.289 207 W C 2.363 179.028 176.519 0.244 0.000 1.215 207 W CA 1.175 58.636 57.345 0.195 0.000 1.236 207 W CB -0.306 29.213 29.460 0.099 0.000 1.130 207 W HN 0.055 nan 8.180 nan 0.000 0.541 208 I N -1.079 119.724 120.570 0.389 0.000 2.233 208 I HA -0.267 3.941 4.170 0.063 0.000 0.243 208 I C 2.293 178.583 176.117 0.289 0.000 1.093 208 I CA 1.468 62.962 61.300 0.323 0.000 1.380 208 I CB -0.974 37.156 38.000 0.217 0.000 1.067 208 I HN -0.190 nan 8.210 nan 0.000 0.413 209 T N 0.471 115.162 114.554 0.228 0.000 2.665 209 T HA -0.213 4.175 4.350 0.063 0.000 0.268 209 T C 1.388 176.208 174.700 0.200 0.000 1.035 209 T CA 1.857 64.075 62.100 0.196 0.000 1.151 209 T CB -0.321 68.633 68.868 0.144 0.000 0.862 209 T HN 0.325 nan 8.240 nan 0.000 0.438 210 D N 0.074 120.586 120.400 0.187 0.000 2.234 210 D HA 0.053 4.731 4.640 0.063 0.000 0.205 210 D C 1.639 177.916 176.300 -0.039 0.000 0.962 210 D CA 0.268 54.349 54.000 0.136 0.000 0.855 210 D CB -0.401 40.499 40.800 0.167 0.000 0.951 210 D HN 0.368 nan 8.370 nan 0.000 0.500 211 F N 1.630 121.491 119.950 -0.150 0.000 2.113 211 F HA -0.055 4.510 4.527 0.064 0.000 0.297 211 F C 1.893 177.527 175.800 -0.277 0.000 1.103 211 F CA 1.100 58.814 58.000 -0.477 0.000 1.248 211 F CB -0.337 38.629 39.000 -0.058 0.000 0.999 211 F HN -0.154 nan 8.300 nan 0.000 0.475 212 L N -0.642 120.423 121.223 -0.263 0.000 2.109 212 L HA -0.194 4.184 4.340 0.063 0.000 0.207 212 L C 2.594 179.387 176.870 -0.127 0.000 1.086 212 L CA 1.079 55.751 54.840 -0.279 0.000 0.760 212 L CB -1.013 41.049 42.059 0.005 0.000 0.910 212 L HN 0.228 nan 8.230 nan 0.000 0.437 213 H N -1.066 117.960 119.070 -0.074 0.000 2.457 213 H HA -0.165 4.429 4.556 0.063 0.000 0.294 213 H C 2.086 177.358 175.328 -0.094 0.000 1.064 213 H CA 1.586 57.604 56.048 -0.050 0.000 1.330 213 H CB 0.106 29.853 29.762 -0.025 0.000 1.395 213 H HN 0.283 nan 8.280 nan 0.000 0.541 214 F N 0.810 120.596 119.950 -0.274 0.000 2.134 214 F HA -0.224 4.341 4.527 0.063 0.000 0.299 214 F C 2.455 178.085 175.800 -0.282 0.000 1.097 214 F CA 1.178 58.971 58.000 -0.345 0.000 1.264 214 F CB -0.569 37.991 39.000 -0.734 0.000 1.001 214 F HN 0.073 nan 8.300 nan 0.000 0.479 215 C N 0.484 119.613 119.300 -0.285 0.000 2.440 215 C HA 0.001 4.499 4.460 0.063 0.000 0.278 215 C C 3.129 178.069 174.990 -0.083 0.000 1.295 215 C CA 0.884 59.745 59.018 -0.261 0.000 1.738 215 C CB -1.794 25.677 27.740 -0.449 0.000 1.987 215 C HN 0.651 nan 8.230 nan 0.000 0.492 216 A N 0.631 123.455 122.820 0.005 0.000 1.845 216 A HA -0.242 4.116 4.320 0.063 0.000 0.215 216 A C 2.140 179.632 177.584 -0.154 0.000 1.195 216 A CA 1.900 53.885 52.037 -0.087 0.000 0.616 216 A CB -0.861 17.970 19.000 -0.282 0.000 0.832 216 A HN 0.662 nan 8.150 nan 0.000 0.443 217 E N -0.498 119.596 120.200 -0.175 0.000 2.130 217 E HA -0.213 4.175 4.350 0.063 0.000 0.196 217 E C 1.657 178.130 176.600 -0.211 0.000 0.998 217 E CA 1.315 57.617 56.400 -0.164 0.000 0.806 217 E CB -0.036 29.580 29.700 -0.139 0.000 0.738 217 E HN 0.554 nan 8.360 nan 0.000 0.459 218 R N -0.641 119.661 120.500 -0.330 0.000 2.509 218 R HA 0.247 4.625 4.340 0.063 0.000 0.300 218 R C -0.086 176.075 176.300 -0.232 0.000 0.985 218 R CA -0.237 55.658 56.100 -0.343 0.000 1.092 218 R CB 0.526 30.452 30.300 -0.623 0.000 1.237 218 R HN 0.056 nan 8.270 nan 0.000 0.546 219 R N 0.581 120.984 120.500 -0.161 0.000 3.416 219 R HA -0.129 4.249 4.340 0.063 0.000 0.263 219 R C -0.698 175.571 176.300 -0.052 0.000 1.053 219 R CA 0.493 56.548 56.100 -0.074 0.000 0.705 219 R CB -1.949 28.314 30.300 -0.062 0.000 1.124 219 R HN -0.007 nan 8.270 nan 0.000 0.444 220 V N 1.439 121.312 119.914 -0.069 0.000 2.461 220 V HA 0.180 4.338 4.120 0.063 0.000 0.275 220 V C -1.541 174.573 176.094 0.034 0.000 1.047 220 V CA -1.501 60.797 62.300 -0.003 0.000 0.955 220 V CB 1.310 33.175 31.823 0.070 0.000 0.988 220 V HN 0.054 nan 8.190 nan 0.000 0.471 221 P HA 0.143 nan 4.420 nan 0.000 0.262 221 P C -0.925 176.426 177.300 0.085 0.000 1.182 221 P CA 0.356 63.482 63.100 0.044 0.000 0.761 221 P CB 0.365 32.082 31.700 0.029 0.000 0.795 222 V N 1.868 121.765 119.914 -0.028 0.000 2.777 222 V HA 0.329 4.487 4.120 0.063 0.000 0.306 222 V C -0.102 175.955 176.094 -0.063 0.000 1.112 222 V CA -0.449 61.799 62.300 -0.087 0.000 0.917 222 V CB 2.406 33.925 31.823 -0.506 0.000 1.018 222 V HN 0.416 nan 8.190 nan 0.000 0.426 223 D N 2.177 122.599 120.400 0.036 0.000 2.498 223 D HA 0.275 4.953 4.640 0.063 0.000 0.223 223 D C -0.164 176.323 176.300 0.311 0.000 1.125 223 D CA 0.889 54.995 54.000 0.177 0.000 0.835 223 D CB 1.713 42.683 40.800 0.282 0.000 1.086 223 D HN 0.587 nan 8.370 nan 0.000 0.510 224 F N -1.094 118.948 119.950 0.154 0.000 2.741 224 F HA 0.539 5.104 4.527 0.064 0.000 0.311 224 F C -1.793 174.122 175.800 0.192 0.000 1.149 224 F CA -1.314 56.788 58.000 0.169 0.000 0.930 224 F CB 0.896 40.072 39.000 0.293 0.000 1.312 224 F HN -0.383 nan 8.300 nan 0.000 0.450 225 V N 2.196 122.301 119.914 0.318 0.000 2.513 225 V HA 0.757 4.915 4.120 0.063 0.000 0.299 225 V C -0.432 175.867 176.094 0.340 0.000 1.035 225 V CA -0.233 62.192 62.300 0.208 0.000 0.889 225 V CB 1.601 33.517 31.823 0.154 0.000 0.988 225 V HN 1.041 nan 8.190 nan 0.000 0.440 226 S N 5.336 121.157 115.700 0.201 0.000 2.542 226 S HA 0.903 5.411 4.470 0.063 0.000 0.293 226 S C -0.778 173.773 174.600 -0.081 0.000 1.089 226 S CA -0.897 57.399 58.200 0.159 0.000 0.961 226 S CB 2.742 66.111 63.200 0.281 0.000 1.062 226 S HN 0.715 nan 8.310 nan 0.000 0.483 227 R N 0.583 120.989 120.500 -0.156 0.000 2.663 227 R HA 0.337 4.715 4.340 0.063 0.000 0.267 227 R C -1.998 174.192 176.300 -0.183 0.000 1.038 227 R CA -0.427 55.546 56.100 -0.211 0.000 0.886 227 R CB 1.544 31.804 30.300 -0.068 0.000 1.249 227 R HN 0.916 nan 8.270 nan 0.000 0.463 228 H N 0.098 119.131 119.070 -0.060 0.000 2.529 228 H HA 0.716 5.310 4.556 0.064 0.000 0.348 228 H C -0.807 174.530 175.328 0.014 0.000 1.152 228 H CA -0.664 55.343 56.048 -0.068 0.000 1.202 228 H CB 2.173 31.896 29.762 -0.065 0.000 1.562 228 H HN 0.662 nan 8.280 nan 0.000 0.515 229 A N 3.476 126.346 122.820 0.083 0.000 2.499 229 A HA 0.564 4.922 4.320 0.063 0.000 0.280 229 A C -1.679 175.847 177.584 -0.096 0.000 1.135 229 A CA -0.516 51.599 52.037 0.130 0.000 0.744 229 A CB 0.396 19.608 19.000 0.354 0.000 1.213 229 A HN 0.536 nan 8.150 nan 0.000 0.434 230 Y N 0.099 120.527 120.300 0.213 0.000 2.633 230 Y HA 0.622 5.209 4.550 0.062 0.000 0.339 230 Y C 1.384 177.394 175.900 0.182 0.000 1.045 230 Y CA 0.018 58.245 58.100 0.213 0.000 1.098 230 Y CB 2.467 41.097 38.460 0.283 0.000 1.296 230 Y HN 0.609 nan 8.280 nan 0.000 0.494 231 T N -3.533 111.210 114.554 0.316 0.000 3.200 231 T HA 0.190 4.578 4.350 0.063 0.000 0.284 231 T C -0.203 174.580 174.700 0.138 0.000 1.009 231 T CA -0.301 61.925 62.100 0.211 0.000 0.907 231 T CB -0.533 68.469 68.868 0.224 0.000 1.120 231 T HN 0.461 nan 8.240 nan 0.000 0.534 232 S N 1.054 116.815 115.700 0.103 0.000 2.525 232 S HA 0.558 5.066 4.470 0.063 0.000 0.278 232 S C -0.006 174.596 174.600 0.003 0.000 1.234 232 S CA -0.922 57.251 58.200 -0.045 0.000 1.058 232 S CB 1.517 64.549 63.200 -0.281 0.000 0.983 232 S HN 0.375 nan 8.310 nan 0.000 0.495 233 K N 1.313 121.709 120.400 -0.007 0.000 2.136 233 K HA 0.518 4.876 4.320 0.063 0.000 0.237 233 K C 0.664 177.248 176.600 -0.027 0.000 1.048 233 K CA -0.317 55.984 56.287 0.023 0.000 0.880 233 K CB 0.239 32.751 32.500 0.018 0.000 1.105 233 K HN 0.835 nan 8.250 nan 0.000 0.507 234 A N 1.601 124.431 122.820 0.017 0.000 2.425 234 A HA 0.222 4.580 4.320 0.063 0.000 0.242 234 A C -2.203 175.270 177.584 -0.185 0.000 1.077 234 A CA -1.124 50.904 52.037 -0.016 0.000 0.781 234 A CB -0.545 18.460 19.000 0.008 0.000 1.020 234 A HN 0.357 nan 8.150 nan 0.000 0.494 235 P HA 0.129 nan 4.420 nan 0.000 0.263 235 P C -0.315 176.826 177.300 -0.264 0.000 1.195 235 P CA 0.457 63.335 63.100 -0.371 0.000 0.762 235 P CB 0.237 31.670 31.700 -0.446 0.000 0.799 236 H N 1.357 120.428 119.070 0.001 0.000 2.551 236 H HA 0.322 4.916 4.556 0.063 0.000 0.266 236 H C 0.391 175.743 175.328 0.040 0.000 0.964 236 H CA 0.321 56.378 56.048 0.015 0.000 1.180 236 H CB 0.128 29.902 29.762 0.019 0.000 1.408 236 H HN 0.246 nan 8.280 nan 0.000 0.563 237 K N 0.214 120.835 120.400 0.368 0.000 2.527 237 K HA 0.446 4.804 4.320 0.063 0.000 0.260 237 K C -1.457 175.298 176.600 0.260 0.000 0.937 237 K CA -0.805 55.670 56.287 0.314 0.000 0.826 237 K CB 2.124 34.853 32.500 0.382 0.000 1.359 237 K HN 0.049 nan 8.250 nan 0.000 0.434 238 K N 1.334 121.858 120.400 0.207 0.000 2.427 238 K HA 0.327 4.685 4.320 0.063 0.000 0.252 238 K C -0.628 176.110 176.600 0.231 0.000 0.931 238 K CA -0.703 55.703 56.287 0.198 0.000 0.793 238 K CB 2.197 34.763 32.500 0.111 0.000 1.211 238 K HN 0.799 nan 8.250 nan 0.000 0.426 239 T N -1.625 113.063 114.554 0.222 0.000 2.844 239 T HA 0.323 4.711 4.350 0.063 0.000 0.274 239 T C 1.071 175.848 174.700 0.128 0.000 0.991 239 T CA -0.731 61.484 62.100 0.192 0.000 0.983 239 T CB 0.271 69.242 68.868 0.171 0.000 1.310 239 T HN 0.526 nan 8.240 nan 0.000 0.596 240 F N 0.407 120.369 119.950 0.019 0.000 2.546 240 F HA 0.228 4.793 4.527 0.063 0.000 0.298 240 F C 1.649 177.407 175.800 -0.070 0.000 1.120 240 F CA 0.973 58.969 58.000 -0.007 0.000 1.456 240 F CB -0.413 38.578 39.000 -0.014 0.000 1.088 240 F HN 0.779 nan 8.300 nan 0.000 0.572 241 E N -1.337 118.291 120.200 -0.953 0.000 2.606 241 E HA 0.178 4.566 4.350 0.063 0.000 0.224 241 E C -0.548 175.701 176.600 -0.586 0.000 0.930 241 E CA -0.340 55.503 56.400 -0.928 0.000 1.125 241 E CB -0.179 28.669 29.700 -1.420 0.000 1.123 241 E HN 0.509 nan 8.360 nan 0.000 0.522 242 Y N 0.072 120.192 120.300 -0.300 0.000 2.499 242 Y HA 0.455 5.042 4.550 0.061 0.000 0.347 242 Y C -0.764 175.062 175.900 -0.124 0.000 0.987 242 Y CA -1.352 56.549 58.100 -0.332 0.000 1.044 242 Y CB 2.010 40.150 38.460 -0.532 0.000 1.245 242 Y HN -0.090 nan 8.280 nan 0.000 0.461 243 Y N 1.756 121.932 120.300 -0.207 0.000 2.341 243 Y HA 0.344 4.932 4.550 0.064 0.000 0.338 243 Y C -1.003 174.690 175.900 -0.345 0.000 0.965 243 Y CA -1.228 56.749 58.100 -0.204 0.000 1.108 243 Y CB 1.518 39.890 38.460 -0.145 0.000 1.180 243 Y HN 0.516 nan 8.280 nan 0.000 0.458 244 Y N 2.584 122.945 120.300 0.101 0.000 2.323 244 Y HA 0.345 4.932 4.550 0.062 0.000 0.331 244 Y C -0.110 175.695 175.900 -0.158 0.000 1.092 244 Y CA -0.544 57.597 58.100 0.069 0.000 1.150 244 Y CB 1.490 40.093 38.460 0.238 0.000 1.200 244 Y HN 0.471 nan 8.280 nan 0.000 0.472 245 Q N 1.851 121.655 119.800 0.007 0.000 2.389 245 Q HA 0.287 4.665 4.340 0.063 0.000 0.277 245 Q C -1.233 174.813 176.000 0.077 0.000 1.082 245 Q CA -1.059 54.569 55.803 -0.292 0.000 0.810 245 Q CB 2.943 31.522 28.738 -0.265 0.000 1.374 245 Q HN 0.628 nan 8.270 nan 0.000 0.422 246 E N 1.446 121.730 120.200 0.139 0.000 2.349 246 E HA 0.405 4.793 4.350 0.063 0.000 0.262 246 E C -1.029 175.610 176.600 0.065 0.000 1.088 246 E CA -0.208 56.306 56.400 0.190 0.000 0.899 246 E CB 0.842 30.666 29.700 0.205 0.000 1.044 246 E HN 0.351 nan 8.360 nan 0.000 0.420 247 L N 2.538 123.804 121.223 0.072 0.000 2.362 247 L HA 0.337 4.715 4.340 0.063 0.000 0.271 247 L C 0.029 176.973 176.870 0.123 0.000 1.002 247 L CA -0.975 53.903 54.840 0.063 0.000 0.818 247 L CB 1.728 43.793 42.059 0.010 0.000 1.298 247 L HN 0.426 nan 8.230 nan 0.000 0.420 248 E N 2.747 123.032 120.200 0.142 0.000 2.392 248 E HA 0.232 4.620 4.350 0.063 0.000 0.259 248 E C -2.297 174.452 176.600 0.248 0.000 1.108 248 E CA -1.528 54.967 56.400 0.158 0.000 0.916 248 E CB 0.361 30.140 29.700 0.133 0.000 0.989 248 E HN 0.265 nan 8.360 nan 0.000 0.432 249 P HA 0.108 nan 4.420 nan 0.000 0.274 249 P C -2.150 175.145 177.300 -0.010 0.000 1.231 249 P CA -1.416 61.746 63.100 0.104 0.000 0.790 249 P CB -0.022 31.700 31.700 0.038 0.000 0.951 250 P HA -0.205 nan 4.420 nan 0.000 0.217 250 P C 1.170 178.342 177.300 -0.212 0.000 1.148 250 P CA 1.592 64.418 63.100 -0.458 0.000 0.834 250 P CB -0.129 31.163 31.700 -0.681 0.000 0.783 251 E N -0.582 119.531 120.200 -0.145 0.000 2.171 251 E HA -0.228 4.160 4.350 0.063 0.000 0.197 251 E C 1.884 178.415 176.600 -0.116 0.000 0.997 251 E CA 1.309 57.642 56.400 -0.111 0.000 0.810 251 E CB -0.856 28.806 29.700 -0.063 0.000 0.738 251 E HN 0.408 nan 8.360 nan 0.000 0.467 252 D N 0.049 120.406 120.400 -0.071 0.000 2.144 252 D HA -0.169 4.509 4.640 0.063 0.000 0.200 252 D C 1.920 178.161 176.300 -0.098 0.000 0.978 252 D CA 0.893 54.865 54.000 -0.047 0.000 0.833 252 D CB -0.001 40.813 40.800 0.024 0.000 0.961 252 D HN 0.234 nan 8.370 nan 0.000 0.470 253 M N 0.169 119.683 119.600 -0.143 0.000 2.099 253 M HA -0.130 4.388 4.480 0.063 0.000 0.262 253 M C 2.299 178.202 176.300 -0.662 0.000 1.067 253 M CA 1.060 56.171 55.300 -0.316 0.000 1.124 253 M CB 0.008 32.428 32.600 -0.301 0.000 1.353 253 M HN 0.012 nan 8.290 nan 0.000 0.410 254 L N -0.173 120.698 121.223 -0.587 0.000 2.131 254 L HA -0.207 4.171 4.340 0.063 0.000 0.210 254 L C 2.126 178.738 176.870 -0.430 0.000 1.092 254 L CA 1.311 55.801 54.840 -0.583 0.000 0.759 254 L CB -0.616 41.260 42.059 -0.305 0.000 0.903 254 L HN 0.335 nan 8.230 nan 0.000 0.435 255 E N -0.421 119.605 120.200 -0.290 0.000 2.208 255 E HA -0.200 4.188 4.350 0.063 0.000 0.193 255 E C 2.273 178.793 176.600 -0.133 0.000 0.988 255 E CA 0.673 56.949 56.400 -0.207 0.000 0.828 255 E CB 0.104 29.728 29.700 -0.126 0.000 0.763 255 E HN 0.442 nan 8.360 nan 0.000 0.478 256 Q N -0.691 119.045 119.800 -0.107 0.000 2.084 256 Q HA -0.155 4.223 4.340 0.063 0.000 0.202 256 Q C 1.672 177.759 176.000 0.146 0.000 0.978 256 Q CA 1.036 56.851 55.803 0.019 0.000 0.844 256 Q CB -0.055 28.715 28.738 0.054 0.000 0.898 256 Q HN 0.302 nan 8.270 nan 0.000 0.426 257 F N 1.022 120.894 119.950 -0.130 0.000 2.113 257 F HA -0.122 4.442 4.527 0.063 0.000 0.297 257 F C 2.300 178.011 175.800 -0.149 0.000 1.103 257 F CA 1.090 59.019 58.000 -0.119 0.000 1.248 257 F CB -0.744 38.187 39.000 -0.115 0.000 0.999 257 F HN 0.014 nan 8.300 nan 0.000 0.475 258 K N -0.215 120.106 120.400 -0.131 0.000 2.097 258 K HA -0.127 4.231 4.320 0.063 0.000 0.205 258 K C 2.017 178.566 176.600 -0.085 0.000 1.050 258 K CA 1.713 57.837 56.287 -0.271 0.000 0.938 258 K CB -0.175 32.000 32.500 -0.541 0.000 0.718 258 K HN 0.104 nan 8.250 nan 0.000 0.442 259 T N 0.356 114.880 114.554 -0.049 0.000 2.674 259 T HA -0.112 4.276 4.350 0.063 0.000 0.265 259 T C 1.770 176.488 174.700 0.030 0.000 1.039 259 T CA 1.579 63.676 62.100 -0.004 0.000 1.150 259 T CB -0.127 68.746 68.868 0.009 0.000 0.864 259 T HN -0.002 nan 8.240 nan 0.000 0.427 260 V N 1.751 121.695 119.914 0.050 0.000 2.427 260 V HA -0.124 4.034 4.120 0.063 0.000 0.248 260 V C 2.564 178.693 176.094 0.059 0.000 1.051 260 V CA 1.534 63.872 62.300 0.063 0.000 1.048 260 V CB -0.630 31.232 31.823 0.066 0.000 0.666 260 V HN 0.246 nan 8.190 nan 0.000 0.456 261 R N 1.624 122.156 120.500 0.053 0.000 2.081 261 R HA -0.098 4.280 4.340 0.063 0.000 0.235 261 R C 2.125 178.458 176.300 0.055 0.000 1.131 261 R CA 2.034 58.169 56.100 0.059 0.000 0.960 261 R CB -1.045 29.308 30.300 0.087 0.000 0.856 261 R HN 0.421 nan 8.270 nan 0.000 0.436 262 A N 0.243 123.090 122.820 0.044 0.000 2.015 262 A HA -0.033 4.325 4.320 0.063 0.000 0.219 262 A C 2.263 179.874 177.584 0.045 0.000 1.163 262 A CA 1.248 53.308 52.037 0.038 0.000 0.646 262 A CB -0.480 18.536 19.000 0.026 0.000 0.806 262 A HN 0.369 nan 8.150 nan 0.000 0.448 263 L N -0.662 120.595 121.223 0.057 0.000 2.072 263 L HA -0.128 4.250 4.340 0.063 0.000 0.205 263 L C 2.410 179.329 176.870 0.081 0.000 1.079 263 L CA 1.059 55.943 54.840 0.073 0.000 0.752 263 L CB -0.426 41.687 42.059 0.090 0.000 0.906 263 L HN 0.375 nan 8.230 nan 0.000 0.436 264 I N -0.547 120.071 120.570 0.079 0.000 2.208 264 I HA -0.304 3.904 4.170 0.063 0.000 0.245 264 I C 2.577 178.727 176.117 0.054 0.000 1.097 264 I CA 1.323 62.673 61.300 0.083 0.000 1.363 264 I CB -0.321 37.727 38.000 0.079 0.000 1.051 264 I HN 0.226 nan 8.210 nan 0.000 0.413 265 R N 0.344 120.862 120.500 0.031 0.000 2.236 265 R HA -0.059 4.319 4.340 0.063 0.000 0.208 265 R C 1.803 178.094 176.300 -0.015 0.000 1.036 265 R CA 0.630 56.724 56.100 -0.011 0.000 1.001 265 R CB -0.011 30.288 30.300 -0.002 0.000 0.896 265 R HN 0.524 nan 8.270 nan 0.000 0.464 266 Q N 0.059 119.869 119.800 0.017 0.000 2.360 266 Q HA 0.038 4.416 4.340 0.063 0.000 0.202 266 Q C 0.663 176.685 176.000 0.037 0.000 0.915 266 Q CA 0.087 55.904 55.803 0.022 0.000 0.943 266 Q CB 0.772 29.533 28.738 0.039 0.000 1.064 266 Q HN 0.078 nan 8.270 nan 0.000 0.511 267 S N 0.166 115.890 115.700 0.042 0.000 2.693 267 S HA 0.252 4.760 4.470 0.063 0.000 0.276 267 S C -1.990 172.583 174.600 -0.045 0.000 1.192 267 S CA -1.448 56.785 58.200 0.056 0.000 0.994 267 S CB 0.955 64.222 63.200 0.112 0.000 1.012 267 S HN -0.201 nan 8.310 nan 0.000 0.550 268 P HA 0.076 nan 4.420 nan 0.000 0.226 268 P C -0.449 176.515 177.300 -0.560 0.000 1.146 268 P CA 1.033 63.883 63.100 -0.418 0.000 0.773 268 P CB -0.189 31.107 31.700 -0.672 0.000 0.772 269 F N -0.465 119.416 119.950 -0.115 0.000 2.449 269 F HA 0.321 4.886 4.527 0.064 0.000 0.329 269 F C -1.484 174.279 175.800 -0.063 0.000 1.245 269 F CA -2.307 55.651 58.000 -0.069 0.000 1.193 269 F CB 0.803 39.769 39.000 -0.056 0.000 1.425 269 F HN -0.089 nan 8.300 nan 0.000 0.544 270 P HA -0.169 nan 4.420 nan 0.000 0.225 270 P C 0.850 178.063 177.300 -0.146 0.000 1.148 270 P CA 1.571 64.587 63.100 -0.140 0.000 0.779 270 P CB 0.227 31.735 31.700 -0.322 0.000 0.780 271 H N -1.189 117.935 119.070 0.090 0.000 2.586 271 H HA 0.271 4.865 4.556 0.063 0.000 0.273 271 H C 0.967 176.340 175.328 0.076 0.000 0.997 271 H CA -0.419 55.672 56.048 0.071 0.000 1.177 271 H CB -0.059 29.740 29.762 0.061 0.000 1.471 271 H HN 0.154 nan 8.280 nan 0.000 0.538 272 L N 2.905 124.244 121.223 0.193 0.000 2.490 272 L HA 0.070 4.448 4.340 0.063 0.000 0.274 272 L C -1.781 175.148 176.870 0.098 0.000 1.201 272 L CA -1.568 53.361 54.840 0.149 0.000 0.869 272 L CB 0.061 42.194 42.059 0.123 0.000 1.123 272 L HN -0.097 nan 8.230 nan 0.000 0.484 273 P HA 0.009 nan 4.420 nan 0.000 0.267 273 P C -0.752 176.494 177.300 -0.090 0.000 1.200 273 P CA -0.258 62.794 63.100 -0.080 0.000 0.772 273 P CB 0.519 32.120 31.700 -0.165 0.000 0.855 274 L N 4.549 125.652 121.223 -0.201 0.000 2.294 274 L HA 0.338 4.716 4.340 0.063 0.000 0.283 274 L C -0.769 175.920 176.870 -0.302 0.000 1.015 274 L CA -0.192 54.560 54.840 -0.147 0.000 0.831 274 L CB -0.054 41.953 42.059 -0.086 0.000 1.217 274 L HN 0.368 nan 8.230 nan 0.000 0.420 275 H N 6.663 125.742 119.070 0.014 0.000 2.504 275 H HA 0.385 4.979 4.556 0.063 0.000 0.322 275 H C -0.426 174.844 175.328 -0.096 0.000 1.055 275 H CA -0.643 55.370 56.048 -0.058 0.000 1.231 275 H CB 1.853 31.611 29.762 -0.008 0.000 1.417 275 H HN 0.421 nan 8.280 nan 0.000 0.472 276 I N 4.406 124.943 120.570 -0.055 0.000 2.256 276 I HA -0.038 4.170 4.170 0.063 0.000 0.294 276 I C 1.600 177.717 176.117 -0.001 0.000 1.127 276 I CA 0.023 61.262 61.300 -0.102 0.000 1.247 276 I CB 0.062 37.845 38.000 -0.361 0.000 1.460 276 I HN 0.569 nan 8.210 nan 0.000 0.511 277 T N 1.674 116.206 114.554 -0.035 0.000 3.160 277 T HA 0.153 4.541 4.350 0.063 0.000 0.257 277 T C 0.549 175.244 174.700 -0.009 0.000 1.147 277 T CA 0.348 62.371 62.100 -0.129 0.000 1.064 277 T CB 0.078 68.770 68.868 -0.294 0.000 0.949 277 T HN 0.549 nan 8.240 nan 0.000 0.526 278 E N 0.219 120.474 120.200 0.093 0.000 2.304 278 E HA 0.524 4.912 4.350 0.063 0.000 0.277 278 E C -1.779 174.703 176.600 -0.196 0.000 0.898 278 E CA -1.177 55.074 56.400 -0.250 0.000 0.764 278 E CB 2.178 31.291 29.700 -0.979 0.000 1.216 278 E HN 0.553 nan 8.360 nan 0.000 0.419 279 Y N 0.977 121.045 120.300 -0.386 0.000 2.552 279 Y HA 0.710 5.299 4.550 0.064 0.000 0.337 279 Y C -1.368 174.279 175.900 -0.421 0.000 1.094 279 Y CA -0.591 57.225 58.100 -0.472 0.000 1.028 279 Y CB 1.809 40.288 38.460 0.032 0.000 1.321 279 Y HN 0.612 nan 8.280 nan 0.000 0.456 280 N N -0.323 118.117 118.700 -0.433 0.000 3.261 280 N HA 0.271 5.049 4.740 0.063 0.000 0.248 280 N C 0.173 175.776 175.510 0.154 0.000 1.498 280 N CA -0.158 52.782 53.050 -0.184 0.000 0.884 280 N CB 1.624 39.978 38.487 -0.221 0.000 1.428 280 N HN 0.879 nan 8.380 nan 0.000 0.517 281 T N -1.446 113.185 114.554 0.128 0.000 2.564 281 T HA -0.045 4.343 4.350 0.063 0.000 0.259 281 T C 1.099 175.920 174.700 0.201 0.000 1.087 281 T CA 0.962 63.065 62.100 0.006 0.000 1.184 281 T CB -0.569 68.143 68.868 -0.261 0.000 0.864 281 T HN 0.315 nan 8.240 nan 0.000 0.403 282 S N 0.934 116.808 115.700 0.290 0.000 2.585 282 S HA 0.357 4.865 4.470 0.063 0.000 0.277 282 S C 0.432 175.204 174.600 0.287 0.000 1.241 282 S CA -0.939 57.325 58.200 0.106 0.000 1.041 282 S CB 0.569 63.670 63.200 -0.165 0.000 0.987 282 S HN 0.554 nan 8.310 nan 0.000 0.512 283 Y N 2.322 122.626 120.300 0.006 0.000 2.461 283 Y HA 0.427 5.015 4.550 0.064 0.000 0.277 283 Y C 0.758 176.818 175.900 0.268 0.000 1.182 283 Y CA -0.631 57.249 58.100 -0.367 0.000 1.276 283 Y CB -0.877 36.959 38.460 -1.040 0.000 1.087 283 Y HN 0.459 nan 8.280 nan 0.000 0.519 284 S N 3.130 118.983 115.700 0.255 0.000 2.462 284 S HA 0.369 4.877 4.470 0.063 0.000 0.294 284 S C -1.934 172.445 174.600 -0.370 0.000 1.144 284 S CA -1.750 56.509 58.200 0.099 0.000 1.088 284 S CB 1.425 64.626 63.200 0.003 0.000 1.009 284 S HN 0.113 nan 8.310 nan 0.000 0.484 285 P HA 0.153 nan 4.420 nan 0.000 0.253 285 P C 0.455 177.449 177.300 -0.509 0.000 1.281 285 P CA 0.288 62.801 63.100 -0.977 0.000 0.792 285 P CB -0.640 30.813 31.700 -0.411 0.000 1.193 286 I N -4.609 115.712 120.570 -0.416 0.000 3.376 286 I HA 0.433 4.641 4.170 0.063 0.000 0.326 286 I C -0.408 175.533 176.117 -0.293 0.000 1.538 286 I CA -0.669 60.464 61.300 -0.278 0.000 0.989 286 I CB -0.105 37.734 38.000 -0.267 0.000 1.413 286 I HN -0.282 nan 8.210 nan 0.000 0.547 287 N N 2.942 121.364 118.700 -0.463 0.000 2.469 287 N HA 0.404 5.182 4.740 0.063 0.000 0.253 287 N C -1.931 173.224 175.510 -0.592 0.000 0.970 287 N CA -2.205 50.528 53.050 -0.529 0.000 0.940 287 N CB 2.046 40.199 38.487 -0.557 0.000 1.128 287 N HN -0.091 nan 8.380 nan 0.000 0.503 288 P HA -0.182 nan 4.420 nan 0.000 0.219 288 P C 1.471 178.494 177.300 -0.462 0.000 1.144 288 P CA 0.618 63.457 63.100 -0.435 0.000 0.806 288 P CB 0.500 31.991 31.700 -0.349 0.000 0.771 289 V N -0.246 119.418 119.914 -0.417 0.000 2.392 289 V HA -0.286 3.872 4.120 0.063 0.000 0.249 289 V C 2.029 177.966 176.094 -0.262 0.000 1.059 289 V CA 2.065 64.161 62.300 -0.339 0.000 1.051 289 V CB -1.063 30.611 31.823 -0.248 0.000 0.658 289 V HN 0.210 nan 8.190 nan 0.000 0.455 290 H N 0.092 119.017 119.070 -0.242 0.000 2.457 290 H HA -0.096 4.497 4.556 0.062 0.000 0.297 290 H C 1.883 177.088 175.328 -0.205 0.000 1.092 290 H CA 1.610 57.556 56.048 -0.169 0.000 1.309 290 H CB -0.412 29.243 29.762 -0.177 0.000 1.382 290 H HN 0.551 nan 8.280 nan 0.000 0.535 291 D N 0.396 120.638 120.400 -0.263 0.000 2.349 291 D HA -0.022 4.656 4.640 0.063 0.000 0.215 291 D C 1.214 177.188 176.300 -0.543 0.000 1.016 291 D CA 0.443 54.219 54.000 -0.373 0.000 0.870 291 D CB 0.213 40.700 40.800 -0.522 0.000 0.917 291 D HN 0.453 nan 8.370 nan 0.000 0.524 292 T N -2.982 111.248 114.554 -0.539 0.000 2.884 292 T HA 0.593 4.981 4.350 0.063 0.000 0.277 292 T C 1.350 175.960 174.700 -0.149 0.000 0.976 292 T CA -0.336 61.463 62.100 -0.502 0.000 0.956 292 T CB 1.993 70.499 68.868 -0.603 0.000 1.113 292 T HN -0.140 nan 8.240 nan 0.000 0.554 293 A N 0.020 122.812 122.820 -0.047 0.000 1.970 293 A HA 0.158 4.516 4.320 0.063 0.000 0.216 293 A C 2.182 179.809 177.584 0.071 0.000 1.170 293 A CA 1.010 53.078 52.037 0.052 0.000 0.645 293 A CB -1.063 17.993 19.000 0.093 0.000 0.816 293 A HN 0.890 nan 8.150 nan 0.000 0.447 294 L N 0.395 121.642 121.223 0.040 0.000 2.013 294 L HA -0.261 4.117 4.340 0.063 0.000 0.212 294 L C 2.207 179.147 176.870 0.116 0.000 1.073 294 L CA 2.289 57.179 54.840 0.082 0.000 0.753 294 L CB -0.498 41.588 42.059 0.045 0.000 0.890 294 L HN 0.521 nan 8.230 nan 0.000 0.432 295 N N -0.574 118.160 118.700 0.055 0.000 2.149 295 N HA -0.232 4.546 4.740 0.063 0.000 0.188 295 N C 1.737 177.343 175.510 0.159 0.000 1.019 295 N CA 1.435 54.544 53.050 0.099 0.000 0.857 295 N CB -0.016 38.521 38.487 0.084 0.000 0.997 295 N HN 0.571 nan 8.380 nan 0.000 0.426 296 A N 1.077 123.974 122.820 0.128 0.000 1.841 296 A HA 0.017 4.375 4.320 0.063 0.000 0.214 296 A C 2.407 180.063 177.584 0.121 0.000 1.195 296 A CA 1.874 53.986 52.037 0.125 0.000 0.611 296 A CB -1.104 17.976 19.000 0.133 0.000 0.835 296 A HN 0.393 nan 8.150 nan 0.000 0.443 297 A N -1.709 121.207 122.820 0.159 0.000 1.948 297 A HA -0.189 4.169 4.320 0.063 0.000 0.220 297 A C 2.163 179.800 177.584 0.088 0.000 1.177 297 A CA 1.836 53.977 52.037 0.174 0.000 0.636 297 A CB -0.856 18.281 19.000 0.229 0.000 0.815 297 A HN 0.755 nan 8.150 nan 0.000 0.449 298 Y N -0.379 119.935 120.300 0.023 0.000 2.133 298 Y HA -0.132 4.455 4.550 0.063 0.000 0.287 298 Y C 2.029 177.898 175.900 -0.052 0.000 1.134 298 Y CA 1.880 59.987 58.100 0.011 0.000 1.133 298 Y CB -0.158 38.342 38.460 0.067 0.000 0.987 298 Y HN 0.230 nan 8.280 nan 0.000 0.502 299 I N 0.363 121.098 120.570 0.275 0.000 2.614 299 I HA -0.247 3.961 4.170 0.063 0.000 0.258 299 I C 2.508 178.513 176.117 -0.188 0.000 1.189 299 I CA 1.096 62.504 61.300 0.180 0.000 1.462 299 I CB -0.550 37.605 38.000 0.258 0.000 1.092 299 I HN 0.353 nan 8.210 nan 0.000 0.442 300 A N 0.554 123.157 122.820 -0.363 0.000 1.908 300 A HA -0.281 4.077 4.320 0.063 0.000 0.218 300 A C 2.361 179.248 177.584 -1.162 0.000 1.181 300 A CA 1.947 53.552 52.037 -0.720 0.000 0.627 300 A CB -0.520 18.113 19.000 -0.612 0.000 0.818 300 A HN 0.301 nan 8.150 nan 0.000 0.445 301 R N 0.262 120.082 120.500 -1.133 0.000 2.083 301 R HA -0.128 4.250 4.340 0.063 0.000 0.237 301 R C 1.741 177.828 176.300 -0.356 0.000 1.137 301 R CA 1.984 57.670 56.100 -0.691 0.000 0.951 301 R CB -0.744 29.350 30.300 -0.343 0.000 0.851 301 R HN 0.461 nan 8.270 nan 0.000 0.434 302 I N 0.706 121.113 120.570 -0.272 0.000 2.179 302 I HA -0.237 3.971 4.170 0.063 0.000 0.242 302 I C 2.248 178.325 176.117 -0.066 0.000 1.088 302 I CA 1.236 62.446 61.300 -0.150 0.000 1.357 302 I CB -1.141 36.868 38.000 0.015 0.000 1.051 302 I HN 0.201 nan 8.210 nan 0.000 0.409 303 L N -0.166 120.949 121.223 -0.180 0.000 2.191 303 L HA -0.181 4.197 4.340 0.063 0.000 0.212 303 L C 2.659 179.496 176.870 -0.056 0.000 1.103 303 L CA 1.023 55.711 54.840 -0.253 0.000 0.769 303 L CB -0.540 40.733 42.059 -1.311 0.000 0.908 303 L HN 0.213 nan 8.230 nan 0.000 0.438 304 S N -0.701 114.979 115.700 -0.033 0.000 2.402 304 S HA -0.149 4.359 4.470 0.063 0.000 0.229 304 S C 1.803 176.589 174.600 0.309 0.000 1.021 304 S CA 1.428 59.804 58.200 0.293 0.000 0.974 304 S CB 0.148 63.513 63.200 0.274 0.000 0.800 304 S HN 0.472 nan 8.310 nan 0.000 0.484 305 E N -1.331 118.959 120.200 0.149 0.000 2.441 305 E HA 0.189 4.577 4.350 0.063 0.000 0.212 305 E C 1.993 178.570 176.600 -0.040 0.000 0.840 305 E CA 0.364 56.807 56.400 0.072 0.000 1.143 305 E CB -0.074 29.671 29.700 0.076 0.000 1.153 305 E HN 0.492 nan 8.360 nan 0.000 0.539 306 G N 1.044 109.750 108.800 -0.158 0.000 2.505 306 G HA2 -0.302 3.696 3.960 0.063 0.000 0.220 306 G HA3 -0.302 3.696 3.960 0.063 0.000 0.220 306 G C 1.466 176.150 174.900 -0.359 0.000 1.145 306 G CA 1.026 45.831 45.100 -0.492 0.000 0.761 306 G HN 0.374 nan 8.290 nan 0.000 0.571 307 G N 0.254 109.047 108.800 -0.011 0.000 2.535 307 G HA2 -0.069 3.929 3.960 0.063 0.000 0.218 307 G HA3 -0.069 3.929 3.960 0.063 0.000 0.218 307 G C 1.280 176.128 174.900 -0.086 0.000 1.122 307 G CA 1.026 46.212 45.100 0.144 0.000 0.769 307 G HN 0.344 nan 8.290 nan 0.000 0.549 308 D N -0.466 119.758 120.400 -0.293 0.000 2.264 308 D HA -0.025 4.653 4.640 0.063 0.000 0.208 308 D C 1.229 177.158 176.300 -0.618 0.000 0.966 308 D CA 0.807 54.483 54.000 -0.538 0.000 0.864 308 D CB -0.025 40.247 40.800 -0.879 0.000 0.933 308 D HN 0.622 nan 8.370 nan 0.000 0.499 309 Y N -0.874 119.428 120.300 0.002 0.000 2.432 309 Y HA 0.189 4.777 4.550 0.063 0.000 0.252 309 Y C 0.694 176.557 175.900 -0.061 0.000 1.097 309 Y CA -0.558 57.540 58.100 -0.002 0.000 1.250 309 Y CB 0.876 39.365 38.460 0.049 0.000 1.245 309 Y HN -0.229 nan 8.280 nan 0.000 0.522 310 V N -3.337 116.571 119.914 -0.010 0.000 2.962 310 V HA 0.445 4.603 4.120 0.063 0.000 0.313 310 V C -0.047 175.985 176.094 -0.104 0.000 1.099 310 V CA -0.828 61.403 62.300 -0.115 0.000 0.971 310 V CB 2.365 34.007 31.823 -0.301 0.000 1.028 310 V HN 0.010 nan 8.190 nan 0.000 0.430 311 D N 1.808 122.081 120.400 -0.211 0.000 2.194 311 D HA 0.051 4.729 4.640 0.063 0.000 0.204 311 D C 0.961 177.099 176.300 -0.269 0.000 0.964 311 D CA 1.804 55.631 54.000 -0.288 0.000 0.846 311 D CB 0.616 41.120 40.800 -0.493 0.000 0.962 311 D HN 0.878 nan 8.370 nan 0.000 0.490 312 S N -0.100 115.519 115.700 -0.134 0.000 2.556 312 S HA 0.593 5.101 4.470 0.063 0.000 0.271 312 S C -1.260 173.465 174.600 0.208 0.000 1.135 312 S CA -1.021 57.214 58.200 0.058 0.000 0.858 312 S CB 1.641 64.897 63.200 0.095 0.000 1.114 312 S HN 0.053 nan 8.310 nan 0.000 0.468 313 F N -0.550 119.404 119.950 0.007 0.000 2.573 313 F HA 0.811 5.376 4.527 0.063 0.000 0.316 313 F C -0.408 175.594 175.800 0.337 0.000 1.148 313 F CA -1.142 56.851 58.000 -0.012 0.000 0.940 313 F CB 1.542 40.351 39.000 -0.319 0.000 1.214 313 F HN 0.588 nan 8.300 nan 0.000 0.448 314 S N 3.877 119.836 115.700 0.431 0.000 2.601 314 S HA 0.328 4.836 4.470 0.063 0.000 0.312 314 S C -1.166 173.566 174.600 0.221 0.000 1.107 314 S CA -0.409 57.931 58.200 0.234 0.000 1.129 314 S CB -0.086 63.107 63.200 -0.011 0.000 0.982 314 S HN 0.662 nan 8.310 nan 0.000 0.469 315 Y N 5.515 125.803 120.300 -0.021 0.000 2.650 315 Y HA 0.129 4.717 4.550 0.064 0.000 0.331 315 Y C -0.043 175.684 175.900 -0.288 0.000 1.165 315 Y CA 0.160 57.990 58.100 -0.449 0.000 1.473 315 Y CB 0.334 38.626 38.460 -0.281 0.000 1.224 315 Y HN 0.738 nan 8.280 nan 0.000 0.533 316 W N 10.005 130.708 121.300 -0.995 0.000 2.316 316 W HA 0.356 5.056 4.660 0.066 0.000 0.339 316 W C -1.076 174.848 176.519 -0.991 0.000 1.002 316 W CA -0.133 56.714 57.345 -0.830 0.000 1.465 316 W CB 0.759 29.725 29.460 -0.823 0.000 1.300 316 W HN 0.769 nan 8.180 nan 0.000 0.378 317 T N 1.208 115.379 114.554 -0.639 0.000 2.696 317 T HA 0.341 4.729 4.350 0.063 0.000 0.291 317 T C 0.540 175.161 174.700 -0.131 0.000 1.095 317 T CA -0.654 61.168 62.100 -0.464 0.000 1.026 317 T CB 1.050 69.485 68.868 -0.722 0.000 1.390 317 T HN 0.322 nan 8.240 nan 0.000 0.513 318 F N -0.032 119.724 119.950 -0.324 0.000 2.558 318 F HA 0.510 5.075 4.527 0.064 0.000 0.298 318 F C 0.637 176.344 175.800 -0.156 0.000 1.119 318 F CA 0.205 58.056 58.000 -0.247 0.000 1.451 318 F CB 0.003 38.817 39.000 -0.310 0.000 1.091 318 F HN 0.663 nan 8.300 nan 0.000 0.563 319 S N -0.232 114.912 115.700 -0.927 0.000 2.543 319 S HA 0.205 4.713 4.470 0.063 0.000 0.273 319 S C -0.319 173.926 174.600 -0.592 0.000 1.152 319 S CA -0.766 56.873 58.200 -0.935 0.000 0.910 319 S CB 0.996 63.150 63.200 -1.743 0.000 1.105 319 S HN 0.112 nan 8.310 nan 0.000 0.465 320 D N 1.959 122.126 120.400 -0.389 0.000 2.378 320 D HA 0.022 4.700 4.640 0.063 0.000 0.222 320 D C 0.599 176.801 176.300 -0.163 0.000 0.980 320 D CA 0.639 54.509 54.000 -0.217 0.000 0.907 320 D CB -0.095 40.648 40.800 -0.095 0.000 0.899 320 D HN 0.393 nan 8.370 nan 0.000 0.527 321 V N 1.989 121.712 119.914 -0.318 0.000 2.393 321 V HA 0.044 4.202 4.120 0.063 0.000 0.257 321 V C -0.141 175.970 176.094 0.028 0.000 1.040 321 V CA 0.411 62.593 62.300 -0.196 0.000 1.097 321 V CB -0.993 30.684 31.823 -0.243 0.000 1.101 321 V HN -0.062 nan 8.190 nan 0.000 0.479 322 F N 2.735 122.592 119.950 -0.156 0.000 2.693 322 F HA 0.432 4.997 4.527 0.063 0.000 0.309 322 F C 0.552 176.315 175.800 -0.061 0.000 1.129 322 F CA -0.684 57.258 58.000 -0.097 0.000 0.948 322 F CB 2.369 41.329 39.000 -0.066 0.000 1.315 322 F HN 0.378 nan 8.300 nan 0.000 0.447 323 E N 0.873 120.984 120.200 -0.148 0.000 2.702 323 E HA 0.052 4.440 4.350 0.063 0.000 0.225 323 E C 0.778 177.509 176.600 0.218 0.000 0.942 323 E CA 0.071 56.501 56.400 0.050 0.000 1.210 323 E CB 0.678 30.459 29.700 0.134 0.000 1.143 323 E HN 0.711 nan 8.360 nan 0.000 0.544 324 E N 0.797 121.061 120.200 0.107 0.000 2.147 324 E HA -0.139 4.249 4.350 0.063 0.000 0.199 324 E C 0.932 177.661 176.600 0.216 0.000 1.005 324 E CA 1.064 57.490 56.400 0.044 0.000 0.810 324 E CB 0.100 29.725 29.700 -0.125 0.000 0.736 324 E HN 0.204 nan 8.360 nan 0.000 0.460 325 M N 1.295 120.996 119.600 0.167 0.000 3.036 325 M HA 0.143 4.661 4.480 0.063 0.000 0.323 325 M C -0.721 175.517 176.300 -0.105 0.000 1.248 325 M CA -0.279 55.056 55.300 0.058 0.000 0.819 325 M CB 0.517 33.116 32.600 -0.000 0.000 1.361 325 M HN -0.087 nan 8.290 nan 0.000 0.510 326 D N 0.414 120.634 120.400 -0.300 0.000 10.640 326 D HA -0.147 4.531 4.640 0.063 0.000 0.360 326 D C -0.833 175.212 176.300 -0.426 0.000 3.073 326 D CA 0.443 53.971 54.000 -0.787 0.000 2.519 326 D CB 0.560 41.016 40.800 -0.572 0.000 1.179 326 D HN 0.128 nan 8.370 nan 0.000 0.978 327 V N 1.996 121.660 119.914 -0.416 0.000 2.655 327 V HA 0.248 4.406 4.120 0.063 0.000 0.300 327 V C -1.507 174.442 176.094 -0.241 0.000 1.044 327 V CA -0.707 61.447 62.300 -0.243 0.000 1.095 327 V CB 0.645 32.370 31.823 -0.163 0.000 0.952 327 V HN 0.443 nan 8.190 nan 0.000 0.485 328 P HA 0.033 nan 4.420 nan 0.000 0.261 328 P C 0.330 177.462 177.300 -0.279 0.000 1.173 328 P CA 0.360 63.113 63.100 -0.578 0.000 0.760 328 P CB 0.335 31.438 31.700 -0.995 0.000 0.783 329 K N 1.433 121.704 120.400 -0.215 0.000 2.379 329 K HA 0.352 4.710 4.320 0.063 0.000 0.194 329 K C 0.562 177.106 176.600 -0.093 0.000 1.031 329 K CA 0.198 56.463 56.287 -0.038 0.000 1.037 329 K CB 0.471 32.930 32.500 -0.067 0.000 0.824 329 K HN 0.525 nan 8.250 nan 0.000 0.516 330 A N 0.054 122.788 122.820 -0.144 0.000 2.599 330 A HA 0.269 4.627 4.320 0.063 0.000 0.290 330 A C -0.021 177.483 177.584 -0.133 0.000 1.101 330 A CA -0.693 51.251 52.037 -0.154 0.000 0.674 330 A CB 0.493 19.523 19.000 0.049 0.000 1.277 330 A HN 0.013 nan 8.150 nan 0.000 0.419 331 L N 0.275 121.373 121.223 -0.208 0.000 1.976 331 L HA 0.202 4.580 4.340 0.063 0.000 0.209 331 L C 0.249 176.737 176.870 -0.637 0.000 1.071 331 L CA 2.032 56.617 54.840 -0.425 0.000 0.746 331 L CB -0.532 41.204 42.059 -0.539 0.000 0.890 331 L HN 0.546 nan 8.230 nan 0.000 0.432 332 F N 1.272 120.833 119.950 -0.648 0.000 2.334 332 F HA 0.290 4.846 4.527 0.047 0.000 0.367 332 F C 0.873 176.512 175.800 -0.268 0.000 1.115 332 F CA -0.308 57.347 58.000 -0.575 0.000 1.116 332 F CB 0.538 39.056 39.000 -0.803 0.000 1.230 332 F HN 0.261 nan 8.300 nan 0.000 0.484 333 H N 1.071 120.111 119.070 -0.050 0.000 3.230 333 H HA 0.323 4.916 4.556 0.061 0.000 0.259 333 H C 1.151 176.477 175.328 -0.004 0.000 1.195 333 H CA 0.092 56.167 56.048 0.046 0.000 1.112 333 H CB 0.566 30.288 29.762 -0.067 0.000 1.638 333 H HN 0.756 nan 8.280 nan 0.000 0.624 334 G N 1.028 109.564 108.800 -0.440 0.000 2.136 334 G HA2 -0.243 3.755 3.960 0.063 0.000 0.242 334 G HA3 -0.243 3.755 3.960 0.063 0.000 0.242 334 G C 0.726 175.313 174.900 -0.523 0.000 0.989 334 G CA 0.158 44.989 45.100 -0.449 0.000 0.682 334 G HN 0.853 nan 8.290 nan 0.000 0.522 335 G N -1.057 107.242 108.800 -0.835 0.000 2.690 335 G HA2 0.404 4.402 3.960 0.063 0.000 0.239 335 G HA3 0.404 4.402 3.960 0.063 0.000 0.239 335 G C 0.790 175.450 174.900 -0.400 0.000 1.233 335 G CA -0.083 44.649 45.100 -0.613 0.000 0.847 335 G HN 0.276 nan 8.290 nan 0.000 0.588 336 F N 0.944 120.646 119.950 -0.413 0.000 2.502 336 F HA 0.117 4.682 4.527 0.063 0.000 0.298 336 F C 2.357 177.916 175.800 -0.402 0.000 1.111 336 F CA 0.165 57.815 58.000 -0.583 0.000 1.445 336 F CB -0.137 38.400 39.000 -0.772 0.000 1.081 336 F HN 0.505 nan 8.300 nan 0.000 0.558 337 G N 0.640 109.328 108.800 -0.187 0.000 2.484 337 G HA2 0.064 4.062 3.960 0.063 0.000 0.235 337 G HA3 0.064 4.062 3.960 0.063 0.000 0.235 337 G C 0.963 175.858 174.900 -0.008 0.000 1.282 337 G CA -0.449 44.554 45.100 -0.162 0.000 0.857 337 G HN 0.241 nan 8.290 nan 0.000 0.571 338 L N 1.250 122.482 121.223 0.014 0.000 2.093 338 L HA -0.005 4.372 4.340 0.063 0.000 0.208 338 L C 0.723 177.630 176.870 0.061 0.000 1.085 338 L CA 0.739 55.609 54.840 0.051 0.000 0.755 338 L CB -0.336 41.739 42.059 0.028 0.000 0.904 338 L HN 0.207 nan 8.230 nan 0.000 0.435 339 V N -0.075 119.829 119.914 -0.017 0.000 2.448 339 V HA 0.550 4.708 4.120 0.063 0.000 0.295 339 V C 0.316 176.406 176.094 -0.007 0.000 1.025 339 V CA -0.888 61.383 62.300 -0.049 0.000 0.859 339 V CB 1.376 33.189 31.823 -0.018 0.000 0.988 339 V HN 0.157 nan 8.190 nan 0.000 0.431 340 A N 4.863 127.677 122.820 -0.011 0.000 2.287 340 A HA 0.736 5.094 4.320 0.063 0.000 0.273 340 A C 0.041 177.641 177.584 0.028 0.000 1.091 340 A CA -0.554 51.438 52.037 -0.075 0.000 0.817 340 A CB 0.256 19.135 19.000 -0.202 0.000 1.069 340 A HN 0.834 nan 8.150 nan 0.000 0.492 341 L N 1.343 122.502 121.223 -0.107 0.000 2.499 341 L HA 0.057 4.435 4.340 0.063 0.000 0.281 341 L C 0.690 177.527 176.870 -0.055 0.000 1.234 341 L CA 0.363 55.116 54.840 -0.146 0.000 0.839 341 L CB -0.112 41.758 42.059 -0.317 0.000 1.104 341 L HN 0.936 nan 8.230 nan 0.000 0.500 342 H N 0.699 119.815 119.070 0.077 0.000 2.992 342 H HA -0.166 4.433 4.556 0.071 0.000 0.266 342 H C 0.849 176.135 175.328 -0.071 0.000 1.200 342 H CA 0.569 56.626 56.048 0.016 0.000 1.135 342 H CB -1.674 28.080 29.762 -0.015 0.000 1.282 342 H HN 0.799 nan 8.280 nan 0.000 0.351 343 S N -1.429 114.192 115.700 -0.133 0.000 3.587 343 S HA -0.219 4.289 4.470 0.063 0.000 0.337 343 S C 0.698 175.137 174.600 -0.268 0.000 1.119 343 S CA 0.883 58.786 58.200 -0.496 0.000 0.976 343 S CB -1.347 61.586 63.200 -0.445 0.000 0.922 343 S HN 0.480 nan 8.310 nan 0.000 0.503 344 I N 2.917 123.416 120.570 -0.119 0.000 2.416 344 I HA 0.248 4.456 4.170 0.063 0.000 0.288 344 I C -1.784 174.248 176.117 -0.141 0.000 1.051 344 I CA -2.166 59.098 61.300 -0.061 0.000 1.375 344 I CB 0.774 38.822 38.000 0.081 0.000 1.407 344 I HN -0.064 nan 8.210 nan 0.000 0.516 345 P HA 0.191 nan 4.420 nan 0.000 0.282 345 P C -1.017 176.306 177.300 0.039 0.000 1.262 345 P CA -0.452 62.401 63.100 -0.411 0.000 0.773 345 P CB 0.693 31.948 31.700 -0.741 0.000 0.879 346 K N 4.581 125.043 120.400 0.103 0.000 2.107 346 K HA 0.197 4.555 4.320 0.063 0.000 0.251 346 K C -1.585 175.192 176.600 0.296 0.000 1.012 346 K CA -1.732 54.674 56.287 0.199 0.000 0.920 346 K CB -0.103 32.487 32.500 0.151 0.000 1.033 346 K HN 0.184 nan 8.250 nan 0.000 0.478 347 P HA -0.197 nan 4.420 nan 0.000 0.217 347 P C 0.786 178.240 177.300 0.256 0.000 1.151 347 P CA 1.508 64.770 63.100 0.270 0.000 0.849 347 P CB 0.170 31.949 31.700 0.132 0.000 0.787 348 T N -1.518 113.144 114.554 0.179 0.000 2.867 348 T HA -0.131 4.257 4.350 0.063 0.000 0.268 348 T C 1.364 176.160 174.700 0.160 0.000 1.057 348 T CA 0.681 62.860 62.100 0.132 0.000 1.136 348 T CB -0.985 67.919 68.868 0.059 0.000 0.874 348 T HN 0.040 nan 8.240 nan 0.000 0.466 349 F N 2.294 122.225 119.950 -0.030 0.000 2.087 349 F HA -0.302 4.268 4.527 0.071 0.000 0.299 349 F C 2.431 178.138 175.800 -0.155 0.000 1.100 349 F CA 1.755 59.674 58.000 -0.134 0.000 1.226 349 F CB -0.360 38.487 39.000 -0.255 0.000 0.983 349 F HN 0.354 nan 8.300 nan 0.000 0.479 350 H N -0.556 118.510 119.070 -0.006 0.000 2.423 350 H HA 0.005 4.596 4.556 0.057 0.000 0.297 350 H C 2.373 177.255 175.328 -0.744 0.000 1.075 350 H CA 0.922 56.694 56.048 -0.460 0.000 1.342 350 H CB -0.705 28.755 29.762 -0.502 0.000 1.395 350 H HN 0.435 nan 8.280 nan 0.000 0.530 351 A N 1.350 124.063 122.820 -0.178 0.000 1.883 351 A HA -0.184 4.174 4.320 0.063 0.000 0.217 351 A C 2.141 179.715 177.584 -0.017 0.000 1.186 351 A CA 1.389 53.405 52.037 -0.035 0.000 0.624 351 A CB -1.107 17.883 19.000 -0.017 0.000 0.822 351 A HN 0.202 nan 8.150 nan 0.000 0.444 352 F N 0.414 120.275 119.950 -0.148 0.000 2.161 352 F HA -0.166 4.398 4.527 0.062 0.000 0.300 352 F C 2.794 178.579 175.800 -0.026 0.000 1.089 352 F CA 1.967 59.938 58.000 -0.048 0.000 1.282 352 F CB -0.798 38.135 39.000 -0.112 0.000 1.010 352 F HN 0.147 nan 8.300 nan 0.000 0.485 353 T N -0.295 114.214 114.554 -0.075 0.000 2.821 353 T HA -0.122 4.266 4.350 0.063 0.000 0.267 353 T C 1.914 176.731 174.700 0.195 0.000 1.046 353 T CA 1.081 63.147 62.100 -0.058 0.000 1.139 353 T CB -0.502 68.229 68.868 -0.229 0.000 0.871 353 T HN 0.193 nan 8.240 nan 0.000 0.454 354 F N -0.174 119.825 119.950 0.080 0.000 2.146 354 F HA 0.008 4.571 4.527 0.060 0.000 0.298 354 F C 1.920 177.661 175.800 -0.098 0.000 1.096 354 F CA 0.425 58.436 58.000 0.020 0.000 1.275 354 F CB -0.314 38.714 39.000 0.047 0.000 1.008 354 F HN 0.119 nan 8.300 nan 0.000 0.480 355 F N 0.466 120.341 119.950 -0.125 0.000 2.365 355 F HA -0.140 4.424 4.527 0.061 0.000 0.300 355 F C 2.095 177.731 175.800 -0.273 0.000 1.090 355 F CA 1.044 58.745 58.000 -0.499 0.000 1.408 355 F CB -0.785 37.463 39.000 -1.253 0.000 1.060 355 F HN 0.006 nan 8.300 nan 0.000 0.534 356 N N -0.098 118.737 118.700 0.226 0.000 2.457 356 N HA -0.071 4.707 4.740 0.063 0.000 0.180 356 N C 1.812 177.460 175.510 0.231 0.000 1.050 356 N CA 0.627 53.930 53.050 0.422 0.000 0.906 356 N CB 0.087 38.785 38.487 0.351 0.000 0.968 356 N HN 0.246 nan 8.380 nan 0.000 0.445 357 A N 0.648 123.550 122.820 0.135 0.000 2.123 357 A HA 0.171 4.529 4.320 0.063 0.000 0.214 357 A C 0.957 178.560 177.584 0.032 0.000 1.152 357 A CA -0.093 51.989 52.037 0.075 0.000 0.728 357 A CB -0.010 19.017 19.000 0.045 0.000 0.814 357 A HN 0.165 nan 8.150 nan 0.000 0.464 358 L N 0.250 121.475 121.223 0.003 0.000 2.461 358 L HA 0.339 4.717 4.340 0.063 0.000 0.272 358 L C 1.250 178.174 176.870 0.089 0.000 1.197 358 L CA -0.342 54.473 54.840 -0.041 0.000 0.836 358 L CB 0.411 42.353 42.059 -0.195 0.000 1.105 358 L HN 0.323 nan 8.230 nan 0.000 0.477 359 G N 0.548 109.384 108.800 0.060 0.000 2.588 359 G HA2 0.104 4.102 3.960 0.063 0.000 0.281 359 G HA3 0.104 4.102 3.960 0.063 0.000 0.281 359 G C 0.197 175.201 174.900 0.174 0.000 1.236 359 G CA -0.379 44.781 45.100 0.100 0.000 0.969 359 G HN 0.695 nan 8.290 nan 0.000 0.504 360 D N -0.940 119.551 120.400 0.151 0.000 2.194 360 D HA -0.022 4.656 4.640 0.063 0.000 0.204 360 D C 0.924 177.315 176.300 0.152 0.000 0.964 360 D CA 0.683 54.783 54.000 0.167 0.000 0.846 360 D CB 0.234 41.101 40.800 0.112 0.000 0.962 360 D HN 0.530 nan 8.370 nan 0.000 0.490 361 E N 0.840 121.102 120.200 0.104 0.000 2.180 361 E HA 0.147 4.535 4.350 0.063 0.000 0.283 361 E C -0.803 175.841 176.600 0.074 0.000 1.061 361 E CA -0.484 55.964 56.400 0.080 0.000 0.861 361 E CB 0.499 30.230 29.700 0.052 0.000 1.056 361 E HN -0.101 nan 8.360 nan 0.000 0.407 362 L N 6.754 128.029 121.223 0.086 0.000 2.270 362 L HA 0.193 4.571 4.340 0.063 0.000 0.286 362 L C 0.075 176.973 176.870 0.047 0.000 1.059 362 L CA 0.214 55.094 54.840 0.066 0.000 0.839 362 L CB 0.540 42.664 42.059 0.108 0.000 1.221 362 L HN 0.775 nan 8.230 nan 0.000 0.431 363 L N 4.768 126.014 121.223 0.039 0.000 2.127 363 L HA 0.118 4.496 4.340 0.063 0.000 0.203 363 L C -0.263 176.689 176.870 0.137 0.000 1.080 363 L CA 0.529 55.408 54.840 0.064 0.000 0.768 363 L CB -0.154 41.932 42.059 0.044 0.000 0.924 363 L HN 0.599 nan 8.230 nan 0.000 0.444 364 Y N -0.435 119.839 120.300 -0.045 0.000 2.521 364 Y HA 0.534 5.121 4.550 0.063 0.000 0.332 364 Y C -1.067 174.799 175.900 -0.057 0.000 1.121 364 Y CA -1.336 56.736 58.100 -0.047 0.000 1.037 364 Y CB 1.299 39.723 38.460 -0.061 0.000 1.330 364 Y HN -0.139 nan 8.280 nan 0.000 0.452 365 R N 4.239 124.219 120.500 -0.867 0.000 2.515 365 R HA 0.395 4.773 4.340 0.063 0.000 0.278 365 R C -2.040 173.829 176.300 -0.719 0.000 1.107 365 R CA -0.439 55.301 56.100 -0.599 0.000 0.945 365 R CB 1.275 31.437 30.300 -0.230 0.000 1.219 365 R HN 0.896 nan 8.270 nan 0.000 0.434 366 D N 1.762 121.882 120.400 -0.468 0.000 2.727 366 D HA 0.265 4.943 4.640 0.063 0.000 0.264 366 D C 0.829 177.089 176.300 -0.067 0.000 1.101 366 D CA -0.580 53.286 54.000 -0.223 0.000 1.122 366 D CB 0.402 41.126 40.800 -0.128 0.000 1.390 366 D HN 0.439 nan 8.370 nan 0.000 0.606 367 G N -1.407 107.392 108.800 -0.002 0.000 2.990 367 G HA2 -0.014 3.984 3.960 0.063 0.000 0.206 367 G HA3 -0.014 3.984 3.960 0.063 0.000 0.206 367 G C 0.415 175.371 174.900 0.093 0.000 1.169 367 G CA 0.096 45.271 45.100 0.125 0.000 0.819 367 G HN 0.500 nan 8.290 nan 0.000 0.517 368 E N -1.083 118.923 120.200 -0.324 0.000 2.639 368 E HA 0.215 4.603 4.350 0.063 0.000 0.225 368 E C 0.547 176.230 176.600 -1.528 0.000 0.921 368 E CA -0.005 55.841 56.400 -0.923 0.000 1.184 368 E CB 0.544 29.975 29.700 -0.448 0.000 1.160 368 E HN 0.602 nan 8.360 nan 0.000 0.547 369 M N -0.615 118.304 119.600 -1.136 0.000 2.732 369 M HA 0.511 5.029 4.480 0.063 0.000 0.272 369 M C -2.161 173.944 176.300 -0.325 0.000 1.203 369 M CA -0.869 53.934 55.300 -0.829 0.000 0.841 369 M CB 2.498 34.859 32.600 -0.397 0.000 1.685 369 M HN -0.044 nan 8.290 nan 0.000 0.492 370 I N 2.431 122.894 120.570 -0.179 0.000 2.571 370 I HA 0.704 4.912 4.170 0.063 0.000 0.289 370 I C -1.889 174.115 176.117 -0.190 0.000 1.115 370 I CA -0.840 60.368 61.300 -0.153 0.000 1.045 370 I CB 2.087 39.973 38.000 -0.191 0.000 1.238 370 I HN 0.667 nan 8.210 nan 0.000 0.424 371 V N 5.688 125.536 119.914 -0.111 0.000 2.540 371 V HA 0.677 4.835 4.120 0.063 0.000 0.302 371 V C 0.020 176.064 176.094 -0.083 0.000 1.035 371 V CA -0.363 61.884 62.300 -0.089 0.000 0.873 371 V CB 1.821 33.637 31.823 -0.011 0.000 0.992 371 V HN 0.832 nan 8.190 nan 0.000 0.428 372 T N 1.861 116.356 114.554 -0.098 0.000 2.883 372 T HA 0.751 5.139 4.350 0.063 0.000 0.296 372 T C -0.772 173.908 174.700 -0.034 0.000 1.117 372 T CA -0.949 61.116 62.100 -0.058 0.000 1.006 372 T CB 2.498 71.323 68.868 -0.072 0.000 1.191 372 T HN 0.621 nan 8.240 nan 0.000 0.508 373 R N 0.282 120.780 120.500 -0.003 0.000 2.670 373 R HA 0.665 5.043 4.340 0.063 0.000 0.289 373 R C -0.501 175.810 176.300 0.019 0.000 0.965 373 R CA -0.848 55.254 56.100 0.002 0.000 0.899 373 R CB 1.496 31.800 30.300 0.007 0.000 1.173 373 R HN 0.707 nan 8.270 nan 0.000 0.456 374 R N 1.378 121.888 120.500 0.017 0.000 2.700 374 R HA 0.307 4.685 4.340 0.063 0.000 0.253 374 R C 0.858 177.174 176.300 0.026 0.000 1.091 374 R CA -0.911 55.207 56.100 0.029 0.000 1.104 374 R CB 0.512 30.828 30.300 0.027 0.000 1.202 374 R HN 0.370 nan 8.270 nan 0.000 0.532 375 K N 1.141 121.558 120.400 0.029 0.000 2.147 375 K HA -0.143 4.215 4.320 0.063 0.000 0.205 375 K C 1.045 177.655 176.600 0.018 0.000 1.049 375 K CA 1.579 57.881 56.287 0.024 0.000 0.936 375 K CB -0.258 32.257 32.500 0.025 0.000 0.722 375 K HN 0.705 nan 8.250 nan 0.000 0.446 376 D N -0.750 119.660 120.400 0.017 0.000 2.363 376 D HA -0.007 4.671 4.640 0.063 0.000 0.220 376 D C 1.180 177.486 176.300 0.009 0.000 0.994 376 D CA 0.978 54.986 54.000 0.012 0.000 0.890 376 D CB 0.026 40.833 40.800 0.013 0.000 0.906 376 D HN 0.273 nan 8.370 nan 0.000 0.530 377 G N 0.017 108.822 108.800 0.009 0.000 2.194 377 G HA2 -0.264 3.734 3.960 0.063 0.000 0.236 377 G HA3 -0.264 3.734 3.960 0.063 0.000 0.236 377 G C 0.385 175.284 174.900 -0.001 0.000 0.987 377 G CA 0.316 45.418 45.100 0.004 0.000 0.635 377 G HN 0.808 nan 8.290 nan 0.000 0.520 378 S N 0.787 116.488 115.700 0.001 0.000 2.592 378 S HA 0.728 5.236 4.470 0.063 0.000 0.271 378 S C 0.396 174.987 174.600 -0.016 0.000 1.326 378 S CA -0.624 57.574 58.200 -0.004 0.000 1.024 378 S CB 1.662 64.867 63.200 0.007 0.000 0.921 378 S HN 0.421 nan 8.310 nan 0.000 0.527 379 I N 1.323 121.874 120.570 -0.032 0.000 2.498 379 I HA 0.638 4.846 4.170 0.063 0.000 0.301 379 I C 0.296 176.373 176.117 -0.066 0.000 0.984 379 I CA -0.685 60.585 61.300 -0.049 0.000 1.204 379 I CB 1.149 39.113 38.000 -0.061 0.000 1.362 379 I HN 0.959 nan 8.210 nan 0.000 0.471 380 A N 4.621 127.391 122.820 -0.084 0.000 2.408 380 A HA 0.869 5.227 4.320 0.063 0.000 0.295 380 A C -0.942 176.544 177.584 -0.163 0.000 1.040 380 A CA -0.493 51.474 52.037 -0.117 0.000 0.707 380 A CB 1.599 20.541 19.000 -0.097 0.000 1.235 380 A HN 0.843 nan 8.150 nan 0.000 0.418 381 A N 1.839 124.544 122.820 -0.191 0.000 2.398 381 A HA 0.709 5.067 4.320 0.063 0.000 0.301 381 A C -1.123 176.317 177.584 -0.241 0.000 1.041 381 A CA -0.435 51.476 52.037 -0.210 0.000 0.711 381 A CB 1.412 20.313 19.000 -0.165 0.000 1.240 381 A HN 1.269 nan 8.150 nan 0.000 0.420 382 V N 3.054 122.809 119.914 -0.265 0.000 2.459 382 V HA 0.586 4.744 4.120 0.063 0.000 0.295 382 V C -0.663 175.401 176.094 -0.050 0.000 1.029 382 V CA -0.337 61.863 62.300 -0.167 0.000 0.874 382 V CB 1.214 32.857 31.823 -0.300 0.000 0.985 382 V HN 0.758 nan 8.190 nan 0.000 0.438 383 L N 4.765 125.983 121.223 -0.009 0.000 2.362 383 L HA 0.763 5.141 4.340 0.063 0.000 0.271 383 L C -0.796 176.161 176.870 0.146 0.000 1.002 383 L CA -0.085 54.666 54.840 -0.148 0.000 0.818 383 L CB 1.934 43.884 42.059 -0.181 0.000 1.298 383 L HN 0.838 nan 8.230 nan 0.000 0.420 384 W N 0.809 122.133 121.300 0.039 0.000 2.950 384 W HA 0.597 5.293 4.660 0.061 0.000 0.340 384 W C -0.748 175.801 176.519 0.051 0.000 1.139 384 W CA -0.824 56.562 57.345 0.069 0.000 1.188 384 W CB 1.185 30.703 29.460 0.096 0.000 1.426 384 W HN 0.494 nan 8.180 nan 0.000 0.531 385 N N 2.958 121.809 118.700 0.251 0.000 2.844 385 N HA 0.201 4.979 4.740 0.063 0.000 0.268 385 N C -1.478 174.150 175.510 0.197 0.000 1.574 385 N CA -0.556 52.579 53.050 0.143 0.000 0.838 385 N CB 0.500 39.039 38.487 0.087 0.000 1.177 385 N HN 0.585 nan 8.380 nan 0.000 0.495 386 L N 2.864 124.244 121.223 0.263 0.000 2.499 386 L HA 0.228 4.606 4.340 0.063 0.000 0.273 386 L C -0.921 176.033 176.870 0.141 0.000 1.195 386 L CA 0.555 55.521 54.840 0.210 0.000 0.882 386 L CB 0.993 43.172 42.059 0.200 0.000 1.133 386 L HN 0.142 nan 8.230 nan 0.000 0.483 387 V N 7.328 127.319 119.914 0.129 0.000 2.509 387 V HA 0.203 4.361 4.120 0.063 0.000 0.289 387 V C 0.600 176.755 176.094 0.102 0.000 1.026 387 V CA -0.319 62.040 62.300 0.098 0.000 0.872 387 V CB 1.431 33.303 31.823 0.080 0.000 1.017 387 V HN 0.905 nan 8.190 nan 0.000 0.436 388 M N 1.633 121.293 119.600 0.100 0.000 2.476 388 M HA 0.144 4.662 4.480 0.063 0.000 0.262 388 M C 1.106 177.449 176.300 0.072 0.000 1.111 388 M CA 0.647 56.010 55.300 0.103 0.000 1.127 388 M CB 0.219 32.892 32.600 0.123 0.000 1.376 388 M HN 0.782 nan 8.290 nan 0.000 0.465 389 E N 1.921 122.156 120.200 0.058 0.000 2.314 389 E HA 0.275 4.663 4.350 0.063 0.000 0.262 389 E C -0.757 175.864 176.600 0.035 0.000 1.093 389 E CA -0.343 56.082 56.400 0.041 0.000 0.908 389 E CB 1.161 30.881 29.700 0.035 0.000 1.091 389 E HN 0.154 nan 8.360 nan 0.000 0.425 390 K N -0.182 120.232 120.400 0.023 0.000 2.117 390 K HA 0.525 4.883 4.320 0.063 0.000 0.240 390 K C 0.289 176.900 176.600 0.018 0.000 1.031 390 K CA 0.058 56.356 56.287 0.018 0.000 0.909 390 K CB 0.508 33.011 32.500 0.005 0.000 1.097 390 K HN 0.868 nan 8.250 nan 0.000 0.492 391 G N 1.047 109.856 108.800 0.016 0.000 2.617 391 G HA2 -0.137 3.861 3.960 0.063 0.000 0.686 391 G HA3 -0.137 3.861 3.960 0.063 0.000 0.686 391 G C -1.193 173.718 174.900 0.019 0.000 1.214 391 G CA -0.800 44.308 45.100 0.014 0.000 0.796 391 G HN 0.544 nan 8.290 nan 0.000 0.654 392 E N -0.565 119.643 120.200 0.014 0.000 2.254 392 E HA 0.725 5.113 4.350 0.063 0.000 0.258 392 E C 1.228 177.837 176.600 0.015 0.000 1.033 392 E CA 0.698 57.107 56.400 0.015 0.000 0.893 392 E CB 1.455 31.160 29.700 0.008 0.000 1.204 392 E HN 2.107 nan 8.360 nan 0.000 0.425 393 G N 0.488 109.297 108.800 0.015 0.000 2.559 393 G HA2 -0.350 3.648 3.960 0.063 0.000 0.282 393 G HA3 -0.350 3.648 3.960 0.063 0.000 0.282 393 G C -0.069 174.844 174.900 0.023 0.000 1.177 393 G CA -0.136 44.973 45.100 0.016 0.000 0.960 393 G HN 0.853 nan 8.290 nan 0.000 0.540 394 L N 0.284 121.519 121.223 0.020 0.000 3.713 394 L HA -0.158 4.220 4.340 0.063 0.000 0.499 394 L C 1.496 178.382 176.870 0.027 0.000 1.281 394 L CA 0.821 55.676 54.840 0.024 0.000 0.796 394 L CB -2.270 39.807 42.059 0.030 0.000 1.535 394 L HN 1.395 nan 8.230 nan 0.000 0.851 395 T N -2.443 112.123 114.554 0.020 0.000 2.754 395 T HA 0.495 4.883 4.350 0.063 0.000 0.286 395 T C 0.081 174.789 174.700 0.012 0.000 0.997 395 T CA -0.544 61.568 62.100 0.019 0.000 0.982 395 T CB 2.161 71.037 68.868 0.014 0.000 1.027 395 T HN 0.308 nan 8.240 nan 0.000 0.529 396 K N 0.496 120.900 120.400 0.006 0.000 2.652 396 K HA 0.223 4.581 4.320 0.063 0.000 0.249 396 K C -1.067 175.522 176.600 -0.018 0.000 0.986 396 K CA -0.416 55.866 56.287 -0.008 0.000 0.867 396 K CB 1.225 33.716 32.500 -0.015 0.000 1.201 396 K HN 0.656 nan 8.250 nan 0.000 0.450 397 E N 3.297 123.485 120.200 -0.020 0.000 2.167 397 E HA 0.237 4.625 4.350 0.063 0.000 0.284 397 E C -0.612 175.964 176.600 -0.039 0.000 1.016 397 E CA -0.755 55.630 56.400 -0.026 0.000 0.817 397 E CB 1.937 31.625 29.700 -0.021 0.000 1.080 397 E HN 0.188 nan 8.360 nan 0.000 0.397 398 V N 3.449 123.334 119.914 -0.049 0.000 2.540 398 V HA 0.203 4.361 4.120 0.063 0.000 0.302 398 V C -0.204 175.850 176.094 -0.066 0.000 1.035 398 V CA -0.894 61.367 62.300 -0.066 0.000 0.873 398 V CB 1.904 33.675 31.823 -0.087 0.000 0.992 398 V HN 0.548 nan 8.190 nan 0.000 0.428 399 Q N 3.898 123.656 119.800 -0.070 0.000 2.331 399 Q HA 0.641 5.019 4.340 0.063 0.000 0.267 399 Q C -1.596 174.352 176.000 -0.087 0.000 1.006 399 Q CA -0.724 55.041 55.803 -0.065 0.000 0.818 399 Q CB 2.871 31.576 28.738 -0.054 0.000 1.276 399 Q HN 0.478 nan 8.270 nan 0.000 0.450 400 L N 1.943 123.117 121.223 -0.081 0.000 2.365 400 L HA 0.526 4.904 4.340 0.063 0.000 0.273 400 L C -0.787 176.039 176.870 -0.074 0.000 1.000 400 L CA -0.737 54.038 54.840 -0.107 0.000 0.819 400 L CB 2.339 44.328 42.059 -0.117 0.000 1.284 400 L HN 0.322 nan 8.230 nan 0.000 0.418 401 V N 4.826 124.687 119.914 -0.090 0.000 2.349 401 V HA 0.508 4.666 4.120 0.063 0.000 0.284 401 V C -0.445 175.595 176.094 -0.090 0.000 1.014 401 V CA -0.451 61.817 62.300 -0.053 0.000 0.826 401 V CB 1.250 33.067 31.823 -0.009 0.000 1.009 401 V HN 0.479 nan 8.190 nan 0.000 0.431 402 I N 7.588 128.099 120.570 -0.099 0.000 2.406 402 I HA 0.511 4.719 4.170 0.063 0.000 0.290 402 I C -2.254 173.811 176.117 -0.087 0.000 0.999 402 I CA -2.055 59.188 61.300 -0.095 0.000 1.124 402 I CB 2.215 40.155 38.000 -0.099 0.000 1.289 402 I HN 0.387 nan 8.210 nan 0.000 0.441 403 P HA 0.351 nan 4.420 nan 0.000 0.277 403 P C -0.793 176.477 177.300 -0.050 0.000 1.240 403 P CA -0.378 62.690 63.100 -0.054 0.000 0.798 403 P CB 2.164 33.841 31.700 -0.037 0.000 0.979 404 V N 0.920 120.807 119.914 -0.046 0.000 2.963 404 V HA 0.083 4.241 4.120 0.063 0.000 0.272 404 V C 0.520 176.595 176.094 -0.033 0.000 1.559 404 V CA -0.179 62.097 62.300 -0.039 0.000 0.959 404 V CB 1.946 33.739 31.823 -0.050 0.000 1.202 404 V HN 0.614 nan 8.190 nan 0.000 0.447 405 S N 2.497 118.184 115.700 -0.022 0.000 2.572 405 S HA 0.232 4.740 4.470 0.063 0.000 0.228 405 S C 1.033 175.624 174.600 -0.015 0.000 0.963 405 S CA 0.577 58.767 58.200 -0.017 0.000 0.939 405 S CB 0.203 63.396 63.200 -0.012 0.000 0.804 405 S HN 0.808 nan 8.310 nan 0.000 0.480 406 E N 0.205 120.395 120.200 -0.016 0.000 2.250 406 E HA 0.055 4.443 4.350 0.063 0.000 0.192 406 E C 1.189 177.782 176.600 -0.011 0.000 0.986 406 E CA 0.629 57.022 56.400 -0.011 0.000 0.849 406 E CB 0.086 29.781 29.700 -0.008 0.000 0.797 406 E HN 0.428 nan 8.360 nan 0.000 0.482 407 S N -1.450 114.240 115.700 -0.018 0.000 1.860 407 S HA -0.229 4.279 4.470 0.063 0.000 0.241 407 S C -0.202 174.390 174.600 -0.015 0.000 1.007 407 S CA 0.738 58.928 58.200 -0.017 0.000 1.412 407 S CB -1.305 61.889 63.200 -0.010 0.000 1.757 407 S HN 0.454 nan 8.310 nan 0.000 0.547 408 A N 0.515 123.331 122.820 -0.008 0.000 2.398 408 A HA 0.778 5.136 4.320 0.063 0.000 0.301 408 A C -0.807 176.784 177.584 0.013 0.000 1.041 408 A CA 0.051 52.089 52.037 0.001 0.000 0.711 408 A CB 2.352 21.356 19.000 0.007 0.000 1.240 408 A HN 1.053 nan 8.150 nan 0.000 0.420 409 V N 2.465 122.391 119.914 0.021 0.000 2.686 409 V HA 0.548 4.706 4.120 0.063 0.000 0.306 409 V C -1.522 174.626 176.094 0.090 0.000 1.065 409 V CA -0.448 61.873 62.300 0.034 0.000 0.894 409 V CB 1.929 33.740 31.823 -0.020 0.000 1.004 409 V HN 0.893 nan 8.190 nan 0.000 0.424 410 F N 6.616 126.538 119.950 -0.046 0.000 2.404 410 F HA 0.705 5.269 4.527 0.061 0.000 0.354 410 F C -0.395 175.371 175.800 -0.056 0.000 1.122 410 F CA -0.581 57.391 58.000 -0.047 0.000 1.080 410 F CB 1.019 39.995 39.000 -0.040 0.000 1.131 410 F HN 0.347 nan 8.300 nan 0.000 0.471 411 I N 6.767 126.957 120.570 -0.632 0.000 2.362 411 I HA 0.307 4.515 4.170 0.063 0.000 0.289 411 I C -0.534 175.118 176.117 -0.775 0.000 0.994 411 I CA -0.621 60.366 61.300 -0.521 0.000 1.158 411 I CB 1.405 39.216 38.000 -0.316 0.000 1.315 411 I HN 0.497 nan 8.210 nan 0.000 0.451 412 K N 7.267 127.334 120.400 -0.554 0.000 2.307 412 K HA 0.495 4.853 4.320 0.063 0.000 0.263 412 K C -0.822 175.611 176.600 -0.278 0.000 0.973 412 K CA -0.734 55.307 56.287 -0.411 0.000 0.846 412 K CB 1.307 33.690 32.500 -0.194 0.000 1.100 412 K HN 0.543 nan 8.250 nan 0.000 0.438 413 R N 3.780 124.120 120.500 -0.266 0.000 2.480 413 R HA 0.220 4.598 4.340 0.063 0.000 0.306 413 R C -1.062 175.097 176.300 -0.235 0.000 0.958 413 R CA -0.463 55.489 56.100 -0.246 0.000 0.861 413 R CB 1.362 31.532 30.300 -0.217 0.000 1.171 413 R HN 0.659 nan 8.270 nan 0.000 0.445 414 Q N 4.389 124.025 119.800 -0.273 0.000 2.337 414 Q HA 0.489 4.867 4.340 0.063 0.000 0.266 414 Q C -0.723 175.189 176.000 -0.147 0.000 1.023 414 Q CA -0.679 55.013 55.803 -0.185 0.000 0.829 414 Q CB 2.829 31.500 28.738 -0.111 0.000 1.306 414 Q HN 0.511 nan 8.270 nan 0.000 0.449 415 I N 2.194 122.800 120.570 0.060 0.000 2.498 415 I HA 0.441 4.649 4.170 0.063 0.000 0.290 415 I C -0.691 175.586 176.117 0.267 0.000 1.032 415 I CA -1.209 60.186 61.300 0.160 0.000 1.073 415 I CB 2.119 40.207 38.000 0.148 0.000 1.251 415 I HN 0.354 nan 8.210 nan 0.000 0.426 416 V N 3.151 123.247 119.914 0.304 0.000 2.531 416 V HA 0.773 4.931 4.120 0.063 0.000 0.301 416 V C -0.956 175.264 176.094 0.210 0.000 1.034 416 V CA -0.248 62.178 62.300 0.211 0.000 0.865 416 V CB 1.411 33.283 31.823 0.081 0.000 0.995 416 V HN 0.945 nan 8.190 nan 0.000 0.424 417 N N 2.467 121.276 118.700 0.181 0.000 3.522 417 N HA 0.394 5.172 4.740 0.063 0.000 0.328 417 N C 0.526 176.097 175.510 0.103 0.000 1.623 417 N CA -0.485 52.652 53.050 0.145 0.000 0.812 417 N CB 0.336 38.911 38.487 0.147 0.000 2.008 417 N HN 0.319 nan 8.380 nan 0.000 0.601 418 E N -0.096 120.151 120.200 0.078 0.000 2.153 418 E HA -0.187 4.201 4.350 0.063 0.000 0.194 418 E C 1.139 177.732 176.600 -0.012 0.000 0.988 418 E CA 1.278 57.717 56.400 0.064 0.000 0.811 418 E CB -0.082 29.653 29.700 0.059 0.000 0.746 418 E HN 0.625 nan 8.360 nan 0.000 0.466 419 Q N -0.987 118.747 119.800 -0.110 0.000 2.089 419 Q HA -0.016 4.362 4.340 0.063 0.000 0.195 419 Q C 0.023 175.775 176.000 -0.414 0.000 0.963 419 Q CA 0.655 56.246 55.803 -0.353 0.000 0.834 419 Q CB 0.443 28.812 28.738 -0.615 0.000 0.906 419 Q HN 0.222 nan 8.270 nan 0.000 0.452 420 Y N -1.758 118.560 120.300 0.029 0.000 2.509 420 Y HA 0.429 5.008 4.550 0.048 0.000 0.341 420 Y C 0.892 176.811 175.900 0.031 0.000 1.038 420 Y CA -0.378 57.742 58.100 0.033 0.000 1.089 420 Y CB 2.135 40.632 38.460 0.061 0.000 1.241 420 Y HN 0.257 nan 8.280 nan 0.000 0.468 421 G N 1.891 110.809 108.800 0.196 0.000 2.179 421 G HA2 -0.365 3.633 3.960 0.063 0.000 0.257 421 G HA3 -0.365 3.633 3.960 0.063 0.000 0.257 421 G C -0.343 174.586 174.900 0.047 0.000 1.010 421 G CA 0.457 45.571 45.100 0.022 0.000 0.736 421 G HN 0.754 nan 8.290 nan 0.000 0.513 422 N N -0.611 118.146 118.700 0.096 0.000 2.664 422 N HA 0.623 5.401 4.740 0.063 0.000 0.257 422 N C 1.235 176.795 175.510 0.083 0.000 1.108 422 N CA 0.257 53.364 53.050 0.095 0.000 0.822 422 N CB 0.460 39.008 38.487 0.101 0.000 1.199 422 N HN 0.291 nan 8.380 nan 0.000 0.529 423 A N 2.476 125.334 122.820 0.065 0.000 2.016 423 A HA -0.086 4.272 4.320 0.063 0.000 0.217 423 A C 1.752 179.282 177.584 -0.090 0.000 1.162 423 A CA 0.419 52.501 52.037 0.075 0.000 0.662 423 A CB -0.615 18.544 19.000 0.265 0.000 0.812 423 A HN 0.897 nan 8.150 nan 0.000 0.450 424 W N 1.159 122.105 121.300 -0.591 0.000 2.335 424 W HA -0.211 4.485 4.660 0.059 0.000 0.311 424 W C 2.368 178.868 176.519 -0.031 0.000 1.213 424 W CA 2.099 59.093 57.345 -0.585 0.000 1.274 424 W CB -0.232 28.903 29.460 -0.542 0.000 1.148 424 W HN 0.324 nan 8.180 nan 0.000 0.498 425 R N 0.023 120.513 120.500 -0.018 0.000 2.083 425 R HA -0.184 4.194 4.340 0.063 0.000 0.237 425 R C 1.810 178.030 176.300 -0.134 0.000 1.137 425 R CA 2.419 58.419 56.100 -0.166 0.000 0.951 425 R CB -0.828 29.452 30.300 -0.033 0.000 0.851 425 R HN 0.206 nan 8.270 nan 0.000 0.434 426 V N -0.030 119.874 119.914 -0.016 0.000 2.548 426 V HA -0.193 3.965 4.120 0.063 0.000 0.249 426 V C 1.915 178.046 176.094 0.061 0.000 1.055 426 V CA 1.587 63.897 62.300 0.016 0.000 1.065 426 V CB -0.711 31.151 31.823 0.066 0.000 0.681 426 V HN 0.550 nan 8.190 nan 0.000 0.462 427 W N 1.704 122.961 121.300 -0.070 0.000 2.338 427 W HA -0.217 4.470 4.660 0.046 0.000 0.304 427 W C 2.287 178.746 176.519 -0.101 0.000 1.212 427 W CA 1.828 59.169 57.345 -0.005 0.000 1.264 427 W CB -0.141 29.411 29.460 0.155 0.000 1.142 427 W HN 0.092 nan 8.180 nan 0.000 0.512 428 K N -0.061 120.080 120.400 -0.431 0.000 2.097 428 K HA -0.192 4.166 4.320 0.063 0.000 0.205 428 K C 2.112 178.473 176.600 -0.399 0.000 1.050 428 K CA 1.924 57.839 56.287 -0.620 0.000 0.938 428 K CB -0.370 31.782 32.500 -0.579 0.000 0.718 428 K HN 0.294 nan 8.250 nan 0.000 0.442 429 Q N -0.224 119.421 119.800 -0.258 0.000 2.291 429 Q HA -0.024 4.354 4.340 0.063 0.000 0.205 429 Q C 1.647 177.553 176.000 -0.156 0.000 0.970 429 Q CA 0.974 56.671 55.803 -0.176 0.000 0.876 429 Q CB 0.047 28.716 28.738 -0.116 0.000 0.935 429 Q HN 0.349 nan 8.270 nan 0.000 0.455 430 M N -1.020 118.477 119.600 -0.171 0.000 2.595 430 M HA 0.089 4.607 4.480 0.063 0.000 0.248 430 M C 0.679 176.871 176.300 -0.180 0.000 1.119 430 M CA 0.743 55.965 55.300 -0.131 0.000 1.079 430 M CB 0.594 33.155 32.600 -0.065 0.000 1.472 430 M HN 0.381 nan 8.290 nan 0.000 0.501 431 G N 1.433 110.067 108.800 -0.277 0.000 2.141 431 G HA2 -0.244 3.754 3.960 0.063 0.000 0.195 431 G HA3 -0.244 3.754 3.960 0.063 0.000 0.195 431 G C 0.013 174.684 174.900 -0.382 0.000 1.012 431 G CA -0.255 44.684 45.100 -0.268 0.000 0.696 431 G HN 0.483 nan 8.290 nan 0.000 0.508 432 R N -1.616 118.443 120.500 -0.734 0.000 3.188 432 R HA -0.157 4.221 4.340 0.063 0.000 0.247 432 R C -2.121 173.979 176.300 -0.334 0.000 0.918 432 R CA 0.779 56.201 56.100 -1.131 0.000 0.629 432 R CB -1.560 28.185 30.300 -0.925 0.000 1.087 432 R HN 0.519 nan 8.270 nan 0.000 0.462 433 P HA -0.051 nan 4.420 nan 0.000 0.265 433 P C 0.292 177.701 177.300 0.181 0.000 1.222 433 P CA 0.310 63.451 63.100 0.068 0.000 0.767 433 P CB 0.583 32.343 31.700 0.102 0.000 0.801 434 R N 2.197 122.631 120.500 -0.111 0.000 2.081 434 R HA -0.050 4.328 4.340 0.063 0.000 0.235 434 R C 0.266 176.140 176.300 -0.710 0.000 1.131 434 R CA 1.401 57.173 56.100 -0.547 0.000 0.960 434 R CB -0.238 29.329 30.300 -1.221 0.000 0.856 434 R HN 0.443 nan 8.270 nan 0.000 0.436 435 F N 1.369 121.401 119.950 0.137 0.000 2.622 435 F HA 0.340 4.905 4.527 0.062 0.000 0.338 435 F C -2.060 173.790 175.800 0.084 0.000 1.334 435 F CA -3.161 54.897 58.000 0.098 0.000 1.179 435 F CB 0.349 39.390 39.000 0.068 0.000 1.471 435 F HN -0.158 nan 8.300 nan 0.000 0.576 436 P HA 0.156 nan 4.420 nan 0.000 0.270 436 P C 0.262 177.594 177.300 0.053 0.000 1.223 436 P CA -0.135 63.029 63.100 0.106 0.000 0.785 436 P CB 0.941 32.693 31.700 0.088 0.000 0.923 437 S N 1.461 117.185 115.700 0.040 0.000 2.596 437 S HA 0.113 4.621 4.470 0.063 0.000 0.260 437 S C 1.365 175.942 174.600 -0.038 0.000 1.336 437 S CA -0.467 57.742 58.200 0.015 0.000 0.993 437 S CB 0.615 63.829 63.200 0.023 0.000 0.923 437 S HN 0.341 nan 8.310 nan 0.000 0.567 438 R N 0.576 121.057 120.500 -0.032 0.000 2.096 438 R HA -0.128 4.250 4.340 0.063 0.000 0.235 438 R C 2.412 178.690 176.300 -0.036 0.000 1.127 438 R CA 1.859 57.929 56.100 -0.050 0.000 0.968 438 R CB -0.611 29.681 30.300 -0.013 0.000 0.861 438 R HN 0.714 nan 8.270 nan 0.000 0.440 439 Q N 0.071 119.865 119.800 -0.010 0.000 2.123 439 Q HA -0.010 4.368 4.340 0.063 0.000 0.199 439 Q C 2.074 178.080 176.000 0.009 0.000 0.966 439 Q CA 1.634 57.439 55.803 0.004 0.000 0.845 439 Q CB -0.201 28.544 28.738 0.012 0.000 0.907 439 Q HN 0.338 nan 8.270 nan 0.000 0.439 440 A N -0.049 122.777 122.820 0.010 0.000 1.898 440 A HA -0.134 4.224 4.320 0.063 0.000 0.216 440 A C 2.304 179.907 177.584 0.031 0.000 1.181 440 A CA 1.362 53.419 52.037 0.033 0.000 0.620 440 A CB -0.849 18.181 19.000 0.050 0.000 0.819 440 A HN 0.220 nan 8.150 nan 0.000 0.442 441 V N 0.356 120.250 119.914 -0.033 0.000 2.287 441 V HA -0.237 3.921 4.120 0.063 0.000 0.248 441 V C 2.633 178.722 176.094 -0.009 0.000 1.053 441 V CA 2.285 64.541 62.300 -0.074 0.000 1.027 441 V CB -0.690 30.954 31.823 -0.298 0.000 0.646 441 V HN 0.513 nan 8.190 nan 0.000 0.447 442 E N -0.167 120.028 120.200 -0.008 0.000 2.110 442 E HA -0.174 4.214 4.350 0.063 0.000 0.193 442 E C 2.322 178.947 176.600 0.042 0.000 0.988 442 E CA 1.730 58.141 56.400 0.018 0.000 0.804 442 E CB -0.697 29.012 29.700 0.015 0.000 0.745 442 E HN 0.575 nan 8.360 nan 0.000 0.458 443 T N 1.650 116.232 114.554 0.047 0.000 2.746 443 T HA -0.069 4.319 4.350 0.063 0.000 0.267 443 T C 2.041 176.795 174.700 0.091 0.000 1.039 443 T CA 0.668 62.807 62.100 0.064 0.000 1.142 443 T CB -0.167 68.737 68.868 0.059 0.000 0.866 443 T HN 0.099 nan 8.240 nan 0.000 0.444 444 L N 0.539 121.827 121.223 0.109 0.000 2.083 444 L HA -0.076 4.302 4.340 0.063 0.000 0.209 444 L C 2.851 179.810 176.870 0.149 0.000 1.083 444 L CA 1.308 56.245 54.840 0.162 0.000 0.752 444 L CB -0.468 41.723 42.059 0.219 0.000 0.899 444 L HN 0.183 nan 8.230 nan 0.000 0.433 445 R N -0.135 120.428 120.500 0.106 0.000 2.120 445 R HA -0.198 4.180 4.340 0.063 0.000 0.234 445 R C 2.259 178.617 176.300 0.097 0.000 1.123 445 R CA 1.410 57.563 56.100 0.087 0.000 0.975 445 R CB -0.050 30.280 30.300 0.051 0.000 0.866 445 R HN 0.424 nan 8.270 nan 0.000 0.446 446 Q N -0.238 119.618 119.800 0.093 0.000 2.049 446 Q HA -0.069 4.309 4.340 0.063 0.000 0.198 446 Q C 1.946 178.016 176.000 0.116 0.000 0.971 446 Q CA 1.377 57.237 55.803 0.095 0.000 0.833 446 Q CB 0.313 29.099 28.738 0.080 0.000 0.896 446 Q HN 0.234 nan 8.270 nan 0.000 0.434 447 V N 0.787 120.774 119.914 0.121 0.000 2.809 447 V HA -0.153 4.005 4.120 0.063 0.000 0.256 447 V C 2.080 178.264 176.094 0.150 0.000 1.080 447 V CA 1.318 63.699 62.300 0.135 0.000 1.102 447 V CB -0.558 31.336 31.823 0.118 0.000 0.705 447 V HN 0.374 nan 8.190 nan 0.000 0.475 448 A N -0.930 121.985 122.820 0.158 0.000 2.121 448 A HA -0.090 4.268 4.320 0.063 0.000 0.218 448 A C 1.325 179.035 177.584 0.210 0.000 1.154 448 A CA 0.719 52.870 52.037 0.190 0.000 0.679 448 A CB -0.264 18.857 19.000 0.202 0.000 0.795 448 A HN 0.522 nan 8.150 nan 0.000 0.458 449 Q N 0.257 120.171 119.800 0.189 0.000 2.352 449 Q HA 0.273 4.651 4.340 0.063 0.000 0.260 449 Q C -2.480 173.600 176.000 0.133 0.000 0.976 449 Q CA -2.256 53.673 55.803 0.210 0.000 0.881 449 Q CB -0.389 28.452 28.738 0.172 0.000 1.235 449 Q HN 0.192 nan 8.270 nan 0.000 0.419 450 P HA -0.068 nan 4.420 nan 0.000 0.267 450 P C -0.329 177.041 177.300 0.116 0.000 1.200 450 P CA 0.211 63.378 63.100 0.111 0.000 0.772 450 P CB 0.369 32.227 31.700 0.263 0.000 0.855 451 H N 2.069 121.104 119.070 -0.059 0.000 2.722 451 H HA 0.229 4.820 4.556 0.058 0.000 0.328 451 H C -0.892 174.338 175.328 -0.163 0.000 1.067 451 H CA -0.352 55.537 56.048 -0.265 0.000 1.447 451 H CB 0.562 29.821 29.762 -0.839 0.000 1.469 451 H HN 0.063 nan 8.280 nan 0.000 0.544 452 V N 7.692 127.255 119.914 -0.584 0.000 2.384 452 V HA 0.238 4.396 4.120 0.063 0.000 0.287 452 V C 0.215 175.971 176.094 -0.564 0.000 1.020 452 V CA -0.607 61.438 62.300 -0.425 0.000 0.850 452 V CB 1.291 33.003 31.823 -0.186 0.000 0.987 452 V HN 0.729 nan 8.190 nan 0.000 0.436 453 M N 4.141 123.491 119.600 -0.417 0.000 2.578 453 M HA 0.810 5.328 4.480 0.063 0.000 0.321 453 M C -0.220 175.932 176.300 -0.246 0.000 1.182 453 M CA -0.415 54.709 55.300 -0.294 0.000 0.965 453 M CB 2.303 34.768 32.600 -0.226 0.000 1.694 453 M HN 0.719 nan 8.290 nan 0.000 0.461 454 T N -0.904 113.524 114.554 -0.210 0.000 2.894 454 T HA 0.769 5.157 4.350 0.063 0.000 0.309 454 T C -1.239 173.334 174.700 -0.212 0.000 1.208 454 T CA -0.975 60.947 62.100 -0.295 0.000 1.016 454 T CB 2.603 71.359 68.868 -0.186 0.000 1.192 454 T HN 0.889 nan 8.240 nan 0.000 0.491 455 E N 0.534 120.564 120.200 -0.284 0.000 2.423 455 E HA 0.459 4.847 4.350 0.063 0.000 0.280 455 E C -1.461 175.085 176.600 -0.090 0.000 1.030 455 E CA -1.169 55.154 56.400 -0.128 0.000 0.812 455 E CB 1.723 31.358 29.700 -0.107 0.000 1.313 455 E HN 0.729 nan 8.360 nan 0.000 0.456 456 Q N 1.322 121.128 119.800 0.010 0.000 2.293 456 Q HA 0.483 4.861 4.340 0.063 0.000 0.261 456 Q C -1.254 174.744 176.000 -0.003 0.000 0.960 456 Q CA -0.862 54.968 55.803 0.045 0.000 0.882 456 Q CB 1.462 30.246 28.738 0.078 0.000 1.275 456 Q HN 0.469 nan 8.270 nan 0.000 0.445 457 R N 2.240 122.730 120.500 -0.016 0.000 2.621 457 R HA 0.437 4.815 4.340 0.063 0.000 0.292 457 R C -1.553 174.730 176.300 -0.029 0.000 0.969 457 R CA -0.570 55.511 56.100 -0.032 0.000 0.887 457 R CB 1.347 31.610 30.300 -0.062 0.000 1.180 457 R HN 0.571 nan 8.270 nan 0.000 0.450 458 R N 2.066 122.551 120.500 -0.026 0.000 2.308 458 R HA 0.567 4.945 4.340 0.063 0.000 0.305 458 R C -0.636 175.633 176.300 -0.051 0.000 1.053 458 R CA -0.061 56.023 56.100 -0.026 0.000 0.957 458 R CB 1.461 31.754 30.300 -0.011 0.000 1.022 458 R HN 0.772 nan 8.270 nan 0.000 0.461 459 A N 2.465 125.250 122.820 -0.059 0.000 2.440 459 A HA 0.295 4.653 4.320 0.063 0.000 0.251 459 A C -0.167 177.383 177.584 -0.056 0.000 1.089 459 A CA -0.203 51.781 52.037 -0.088 0.000 0.779 459 A CB 0.333 19.287 19.000 -0.076 0.000 1.022 459 A HN 0.754 nan 8.150 nan 0.000 0.492 460 T N 0.059 114.574 114.554 -0.065 0.000 2.792 460 T HA 0.529 4.917 4.350 0.063 0.000 0.280 460 T C -0.452 174.252 174.700 0.007 0.000 0.990 460 T CA -0.277 61.827 62.100 0.006 0.000 0.960 460 T CB 0.910 69.837 68.868 0.099 0.000 0.939 460 T HN 0.735 nan 8.240 nan 0.000 0.439 461 D N 2.029 122.434 120.400 0.009 0.000 2.772 461 D HA -0.197 4.481 4.640 0.063 0.000 0.233 461 D C 1.085 177.381 176.300 -0.006 0.000 1.143 461 D CA 1.301 55.306 54.000 0.008 0.000 0.700 461 D CB -1.617 39.199 40.800 0.026 0.000 1.076 461 D HN 1.714 nan 8.370 nan 0.000 0.430 462 G N -1.442 107.345 108.800 -0.021 0.000 2.198 462 G HA2 -0.139 3.859 3.960 0.063 0.000 0.257 462 G HA3 -0.139 3.859 3.960 0.063 0.000 0.257 462 G C 0.017 174.887 174.900 -0.050 0.000 1.042 462 G CA 0.253 45.334 45.100 -0.031 0.000 0.791 462 G HN 0.740 nan 8.290 nan 0.000 0.502 463 V N -0.452 119.413 119.914 -0.082 0.000 3.077 463 V HA 0.673 4.831 4.120 0.063 0.000 0.299 463 V C -0.657 175.264 176.094 -0.289 0.000 1.276 463 V CA -0.865 61.358 62.300 -0.128 0.000 0.993 463 V CB 2.300 34.087 31.823 -0.059 0.000 1.076 463 V HN 0.335 nan 8.190 nan 0.000 0.434 464 I N 4.187 124.564 120.570 -0.321 0.000 2.466 464 I HA 0.497 4.705 4.170 0.063 0.000 0.289 464 I C -0.906 174.966 176.117 -0.408 0.000 1.026 464 I CA -0.551 60.486 61.300 -0.438 0.000 1.078 464 I CB 1.831 39.693 38.000 -0.231 0.000 1.249 464 I HN 0.642 nan 8.210 nan 0.000 0.429 465 H N 7.349 126.385 119.070 -0.057 0.000 2.685 465 H HA 0.406 5.000 4.556 0.063 0.000 0.286 465 H C -0.739 174.550 175.328 -0.066 0.000 1.102 465 H CA -0.630 55.380 56.048 -0.062 0.000 1.254 465 H CB 0.720 30.450 29.762 -0.054 0.000 1.397 465 H HN 0.343 nan 8.280 nan 0.000 0.473 466 L N 2.309 123.526 121.223 -0.010 0.000 2.292 466 L HA 0.206 4.584 4.340 0.063 0.000 0.284 466 L C 0.283 177.135 176.870 -0.030 0.000 1.065 466 L CA -0.414 54.403 54.840 -0.040 0.000 0.806 466 L CB 1.250 43.262 42.059 -0.079 0.000 1.175 466 L HN 0.446 nan 8.230 nan 0.000 0.431 467 S N 4.723 120.406 115.700 -0.028 0.000 2.438 467 S HA 0.585 5.093 4.470 0.063 0.000 0.316 467 S C -0.318 174.258 174.600 -0.040 0.000 1.084 467 S CA -0.410 57.772 58.200 -0.032 0.000 1.107 467 S CB 0.599 63.786 63.200 -0.021 0.000 0.981 467 S HN 0.320 nan 8.310 nan 0.000 0.466 468 I N 3.260 123.802 120.570 -0.047 0.000 2.406 468 I HA 0.390 4.598 4.170 0.063 0.000 0.290 468 I C -0.661 175.436 176.117 -0.033 0.000 0.999 468 I CA -0.898 60.374 61.300 -0.047 0.000 1.124 468 I CB 1.835 39.795 38.000 -0.066 0.000 1.289 468 I HN 0.230 nan 8.210 nan 0.000 0.441 469 V N 7.233 127.137 119.914 -0.016 0.000 2.350 469 V HA 0.347 4.505 4.120 0.063 0.000 0.276 469 V C -0.124 175.977 176.094 0.011 0.000 1.028 469 V CA -0.541 61.757 62.300 -0.002 0.000 0.860 469 V CB 1.101 32.929 31.823 0.008 0.000 0.990 469 V HN 0.406 nan 8.190 nan 0.000 0.453 470 L N 5.291 126.520 121.223 0.010 0.000 2.275 470 L HA 0.502 4.880 4.340 0.063 0.000 0.288 470 L C 0.839 177.735 176.870 0.044 0.000 1.046 470 L CA 0.613 55.471 54.840 0.031 0.000 0.805 470 L CB 1.827 43.897 42.059 0.019 0.000 1.193 470 L HN 0.874 nan 8.230 nan 0.000 0.426 471 S N 2.582 118.320 115.700 0.065 0.000 2.652 471 S HA 0.355 4.863 4.470 0.063 0.000 0.267 471 S C 0.055 174.699 174.600 0.073 0.000 1.201 471 S CA -0.799 57.438 58.200 0.062 0.000 0.996 471 S CB 0.571 63.809 63.200 0.063 0.000 1.054 471 S HN 0.524 nan 8.310 nan 0.000 0.561 472 K N 0.705 121.145 120.400 0.067 0.000 2.451 472 K HA -0.001 4.357 4.320 0.063 0.000 0.280 472 K C -0.282 176.377 176.600 0.099 0.000 1.020 472 K CA 0.225 56.558 56.287 0.076 0.000 1.008 472 K CB -0.268 32.270 32.500 0.063 0.000 0.917 472 K HN 0.645 nan 8.250 nan 0.000 0.478 473 N N 2.057 120.828 118.700 0.118 0.000 2.708 473 N HA -0.226 4.552 4.740 0.063 0.000 0.249 473 N C -0.660 174.949 175.510 0.164 0.000 1.097 473 N CA 1.143 54.281 53.050 0.145 0.000 0.710 473 N CB -0.880 37.683 38.487 0.126 0.000 1.032 473 N HN 0.757 nan 8.380 nan 0.000 0.551 474 E N 0.073 120.373 120.200 0.166 0.000 2.366 474 E HA 0.400 4.788 4.350 0.063 0.000 0.266 474 E C -0.481 176.267 176.600 0.247 0.000 1.051 474 E CA -0.482 56.029 56.400 0.185 0.000 0.884 474 E CB 0.929 30.720 29.700 0.151 0.000 1.006 474 E HN 0.027 nan 8.360 nan 0.000 0.417 475 V N 2.883 122.970 119.914 0.288 0.000 2.680 475 V HA 0.482 4.640 4.120 0.063 0.000 0.309 475 V C -0.280 176.028 176.094 0.356 0.000 1.052 475 V CA -0.712 61.813 62.300 0.374 0.000 0.908 475 V CB 1.991 34.073 31.823 0.432 0.000 1.001 475 V HN 0.774 nan 8.190 nan 0.000 0.431 476 T N 4.567 119.239 114.554 0.197 0.000 3.071 476 T HA 0.457 4.845 4.350 0.063 0.000 0.311 476 T C -1.239 173.239 174.700 -0.369 0.000 1.042 476 T CA -0.337 61.704 62.100 -0.098 0.000 1.028 476 T CB 1.094 69.928 68.868 -0.057 0.000 1.068 476 T HN 0.585 nan 8.240 nan 0.000 0.451 477 L N 6.096 126.763 121.223 -0.927 0.000 2.349 477 L HA 0.622 5.000 4.340 0.063 0.000 0.275 477 L C -0.842 175.772 176.870 -0.426 0.000 1.115 477 L CA -0.548 53.864 54.840 -0.714 0.000 0.820 477 L CB 0.706 42.189 42.059 -0.960 0.000 1.135 477 L HN 0.696 nan 8.230 nan 0.000 0.445 478 I N 4.610 125.003 120.570 -0.295 0.000 2.439 478 I HA 0.248 4.456 4.170 0.063 0.000 0.283 478 I C -0.622 175.381 176.117 -0.190 0.000 1.023 478 I CA -0.394 60.768 61.300 -0.230 0.000 1.100 478 I CB 1.823 39.706 38.000 -0.195 0.000 1.238 478 I HN 0.576 nan 8.210 nan 0.000 0.445 479 E N 6.974 127.071 120.200 -0.172 0.000 2.151 479 E HA 0.538 4.926 4.350 0.063 0.000 0.275 479 E C -0.861 175.671 176.600 -0.114 0.000 0.936 479 E CA -0.550 55.780 56.400 -0.116 0.000 0.777 479 E CB 2.328 31.986 29.700 -0.070 0.000 1.108 479 E HN 0.447 nan 8.360 nan 0.000 0.401 480 I N 3.097 123.618 120.570 -0.081 0.000 2.359 480 I HA 0.240 4.448 4.170 0.063 0.000 0.284 480 I C -0.088 176.025 176.117 -0.008 0.000 1.018 480 I CA -0.398 60.863 61.300 -0.065 0.000 1.173 480 I CB 1.112 39.065 38.000 -0.080 0.000 1.326 480 I HN 0.422 nan 8.210 nan 0.000 0.462 481 E N 4.027 124.259 120.200 0.053 0.000 2.232 481 E HA 0.324 4.712 4.350 0.063 0.000 0.265 481 E C -0.603 176.043 176.600 0.077 0.000 1.001 481 E CA -0.667 55.784 56.400 0.085 0.000 0.870 481 E CB 1.353 31.144 29.700 0.153 0.000 1.175 481 E HN 0.441 nan 8.360 nan 0.000 0.407 482 Q N 1.136 120.965 119.800 0.048 0.000 2.286 482 Q HA 0.278 4.656 4.340 0.063 0.000 0.257 482 Q C -1.230 174.790 176.000 0.032 0.000 0.941 482 Q CA -0.407 55.415 55.803 0.030 0.000 0.912 482 Q CB 0.864 29.610 28.738 0.013 0.000 1.192 482 Q HN 0.269 nan 8.270 nan 0.000 0.410 483 V N 5.608 125.541 119.914 0.031 0.000 2.370 483 V HA 0.329 4.487 4.120 0.063 0.000 0.279 483 V C -0.282 175.814 176.094 0.004 0.000 1.029 483 V CA -0.477 61.833 62.300 0.015 0.000 0.870 483 V CB 1.334 33.177 31.823 0.034 0.000 0.984 483 V HN 0.745 nan 8.190 nan 0.000 0.451 484 R N 2.990 123.486 120.500 -0.006 0.000 2.287 484 R HA 0.264 4.642 4.340 0.063 0.000 0.327 484 R C -0.463 175.838 176.300 0.002 0.000 1.109 484 R CA -0.564 55.535 56.100 -0.001 0.000 1.013 484 R CB 0.395 30.693 30.300 -0.003 0.000 1.126 484 R HN 0.607 nan 8.270 nan 0.000 0.503 485 D N 2.482 122.886 120.400 0.007 0.000 2.363 485 D HA -0.039 4.639 4.640 0.063 0.000 0.263 485 D C 0.209 176.530 176.300 0.034 0.000 1.258 485 D CA 0.395 54.402 54.000 0.012 0.000 0.907 485 D CB 0.781 41.585 40.800 0.007 0.000 1.107 485 D HN 0.485 nan 8.370 nan 0.000 0.495 486 E N 1.577 121.815 120.200 0.063 0.000 2.463 486 E HA 0.004 4.392 4.350 0.063 0.000 0.193 486 E C 1.265 178.004 176.600 0.232 0.000 1.041 486 E CA 0.008 56.483 56.400 0.126 0.000 0.879 486 E CB 0.416 30.207 29.700 0.152 0.000 0.997 486 E HN 0.418 nan 8.360 nan 0.000 0.478 487 T N 0.667 115.296 114.554 0.124 0.000 2.803 487 T HA -0.186 4.202 4.350 0.063 0.000 0.269 487 T C 2.107 176.902 174.700 0.158 0.000 1.052 487 T CA 1.695 63.841 62.100 0.076 0.000 1.136 487 T CB -0.160 68.688 68.868 -0.034 0.000 0.864 487 T HN 0.289 nan 8.240 nan 0.000 0.467 488 S N 1.436 117.204 115.700 0.113 0.000 2.481 488 S HA -0.102 4.406 4.470 0.063 0.000 0.231 488 S C 2.141 176.797 174.600 0.093 0.000 0.996 488 S CA 1.362 59.612 58.200 0.084 0.000 0.942 488 S CB -0.783 62.445 63.200 0.046 0.000 0.768 488 S HN 0.680 nan 8.310 nan 0.000 0.520 489 T N -2.206 112.417 114.554 0.115 0.000 3.067 489 T HA 0.100 4.488 4.350 0.063 0.000 0.261 489 T C 0.151 174.854 174.700 0.006 0.000 1.110 489 T CA 0.025 62.138 62.100 0.022 0.000 1.113 489 T CB -0.722 68.105 68.868 -0.067 0.000 0.917 489 T HN 0.435 nan 8.240 nan 0.000 0.499 490 Y N 2.686 122.978 120.300 -0.015 0.000 2.724 490 Y HA 0.500 5.088 4.550 0.063 0.000 0.332 490 Y C 0.184 176.077 175.900 -0.011 0.000 1.276 490 Y CA -1.720 56.371 58.100 -0.015 0.000 1.597 490 Y CB -0.583 37.866 38.460 -0.018 0.000 1.584 490 Y HN -0.046 nan 8.280 nan 0.000 0.478 491 V N 1.911 121.885 119.914 0.099 0.000 2.485 491 V HA 0.277 4.435 4.120 0.063 0.000 0.287 491 V C 1.220 177.347 176.094 0.056 0.000 1.022 491 V CA 1.009 63.346 62.300 0.061 0.000 1.067 491 V CB 0.268 32.109 31.823 0.029 0.000 0.967 491 V HN 1.004 nan 8.190 nan 0.000 0.479 492 G N 3.852 112.681 108.800 0.048 0.000 2.176 492 G HA2 -0.224 3.774 3.960 0.063 0.000 0.232 492 G HA3 -0.224 3.774 3.960 0.063 0.000 0.232 492 G C 0.097 175.020 174.900 0.037 0.000 0.986 492 G CA 0.098 45.220 45.100 0.036 0.000 0.643 492 G HN 0.840 nan 8.290 nan 0.000 0.522 493 L N 1.001 122.255 121.223 0.051 0.000 2.490 493 L HA 0.550 4.928 4.340 0.063 0.000 0.274 493 L C -0.586 176.285 176.870 0.001 0.000 1.201 493 L CA 0.400 55.256 54.840 0.027 0.000 0.869 493 L CB 0.764 42.828 42.059 0.008 0.000 1.123 493 L HN 0.142 nan 8.230 nan 0.000 0.484 494 D N 3.010 123.407 120.400 -0.006 0.000 2.452 494 D HA 0.123 4.801 4.640 0.063 0.000 0.226 494 D C -0.008 176.289 176.300 -0.004 0.000 1.366 494 D CA -0.421 53.577 54.000 -0.004 0.000 0.986 494 D CB 1.186 41.992 40.800 0.009 0.000 1.420 494 D HN 0.567 nan 8.370 nan 0.000 0.583 495 D N 1.941 122.331 120.400 -0.018 0.000 2.263 495 D HA -0.052 4.626 4.640 0.063 0.000 0.208 495 D C 1.964 178.300 176.300 0.061 0.000 0.971 495 D CA 0.985 54.979 54.000 -0.011 0.000 0.867 495 D CB 0.110 40.886 40.800 -0.041 0.000 0.929 495 D HN 0.620 nan 8.370 nan 0.000 0.492 496 G N 0.536 109.367 108.800 0.053 0.000 2.559 496 G HA2 -0.184 3.814 3.960 0.063 0.000 0.216 496 G HA3 -0.184 3.814 3.960 0.063 0.000 0.216 496 G C 1.278 176.212 174.900 0.056 0.000 1.126 496 G CA 0.169 45.306 45.100 0.062 0.000 0.778 496 G HN 0.185 nan 8.290 nan 0.000 0.543 497 E N -0.079 120.149 120.200 0.047 0.000 2.489 497 E HA 0.123 4.511 4.350 0.063 0.000 0.193 497 E C 0.382 177.016 176.600 0.057 0.000 1.057 497 E CA -0.008 56.417 56.400 0.042 0.000 0.866 497 E CB 0.437 30.154 29.700 0.029 0.000 0.916 497 E HN 0.460 nan 8.360 nan 0.000 0.500 498 I N 1.270 121.895 120.570 0.093 0.000 2.392 498 I HA 0.072 4.280 4.170 0.063 0.000 0.295 498 I C 0.438 176.662 176.117 0.179 0.000 0.985 498 I CA -0.620 60.763 61.300 0.139 0.000 1.221 498 I CB 1.418 39.518 38.000 0.167 0.000 1.366 498 I HN -0.292 nan 8.210 nan 0.000 0.467 499 T N 4.500 119.131 114.554 0.128 0.000 2.709 499 T HA -0.042 4.346 4.350 0.063 0.000 0.269 499 T C 0.983 175.678 174.700 -0.007 0.000 1.008 499 T CA 1.191 63.329 62.100 0.064 0.000 1.194 499 T CB -0.102 68.797 68.868 0.051 0.000 0.986 499 T HN 1.080 nan 8.240 nan 0.000 0.508 500 S N 1.348 116.979 115.700 -0.116 0.000 2.319 500 S HA -0.193 4.315 4.470 0.063 0.000 0.253 500 S C 0.035 174.376 174.600 -0.430 0.000 1.235 500 S CA 0.535 58.543 58.200 -0.320 0.000 1.388 500 S CB -2.180 60.726 63.200 -0.490 0.000 1.723 500 S HN 0.694 nan 8.310 nan 0.000 0.611 501 Y N 2.203 122.501 120.300 -0.003 0.000 2.488 501 Y HA 0.802 5.389 4.550 0.062 0.000 0.325 501 Y C 1.194 177.090 175.900 -0.006 0.000 1.204 501 Y CA -0.091 58.006 58.100 -0.005 0.000 1.229 501 Y CB 1.716 40.172 38.460 -0.008 0.000 1.274 501 Y HN 0.336 nan 8.280 nan 0.000 0.493 502 S N 0.000 115.803 115.700 0.172 0.000 2.498 502 S HA 0.000 4.508 4.470 0.063 0.000 0.327 502 S CA 0.000 58.252 58.200 0.088 0.000 1.107 502 S CB 0.000 63.232 63.200 0.054 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517