REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bfg_1_C DATA FIRST_RESID 2 DATA SEQUENCE GVVNVPSNGR EKFKKNWKFC VGTGRLGLAL QKEYLDHLKL VQEKIGFRYI DATA SEQUENCE RGHGLLSDDV GIYREVEIDG EMKPFYNFTY IDRIVDSYLA LNIRPFIEFG DATA SEQUENCE FMPKALASGD QTVFYWKGNV TPPKDYNKWR DLIVAVVSHF IERYGIEEVR DATA SEQUENCE TWLFEVWNAP NLVNFWKDAN KQEYFKLYEV TARAVKSVDP HLQVGGPAIC DATA SEQUENCE GGSDEWITDF LHFCAERRVP VDFVSRHAYT SKAPHKKTFE YYYQELEPPE DATA SEQUENCE DMLEQFKTVR ALIRQSPFPH LPLHITEYNT SYSPINPVHD TALNAAYIAR DATA SEQUENCE ILSEGGDYVD SFSYWTFSDV FEEMDVPKAL FHGGFGLVAL HSIPKPTFHA DATA SEQUENCE FTFFNALGDE LLYRDGEMIV TRRKDGSIAA VLWNLVMEKG EGLTKEVQLV DATA SEQUENCE IPVSESAVFI KRQIVNEQYG NAWRVWKQMG RPRFPSRQAV ETLRQVAQPH DATA SEQUENCE VMTEQRRATD GVIHLSIVLS KNEVTLIEIE QVRDETSTYV GLDDGEITSY DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.871 174.900 -0.049 0.000 0.946 2 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 3 V N -0.321 119.563 119.914 -0.051 0.000 2.495 3 V HA 0.770 4.890 4.120 0.000 0.000 0.298 3 V C -0.444 175.582 176.094 -0.113 0.000 1.031 3 V CA -0.853 61.410 62.300 -0.062 0.000 0.871 3 V CB 1.397 33.196 31.823 -0.039 0.000 0.988 3 V HN 0.703 nan 8.190 nan 0.000 0.432 4 V N 3.799 123.612 119.914 -0.167 0.000 2.482 4 V HA 0.443 4.563 4.120 0.000 0.000 0.295 4 V C -0.530 175.387 176.094 -0.296 0.000 1.026 4 V CA -0.622 61.479 62.300 -0.332 0.000 0.856 4 V CB 1.898 33.435 31.823 -0.477 0.000 1.001 4 V HN 0.900 nan 8.190 nan 0.000 0.424 5 N N 3.611 122.142 118.700 -0.281 0.000 2.485 5 N HA 0.320 5.061 4.740 0.000 0.000 0.243 5 N C -0.437 174.947 175.510 -0.209 0.000 0.987 5 N CA -0.227 52.712 53.050 -0.185 0.000 0.940 5 N CB 2.199 40.619 38.487 -0.111 0.000 1.122 5 N HN 0.401 nan 8.380 nan 0.000 0.509 6 V N 4.636 124.445 119.914 -0.175 0.000 2.479 6 V HA 0.122 4.242 4.120 0.000 0.000 0.281 6 V C -1.793 174.279 176.094 -0.036 0.000 1.031 6 V CA -1.240 60.993 62.300 -0.112 0.000 1.038 6 V CB 0.462 32.239 31.823 -0.077 0.000 0.981 6 V HN 0.428 nan 8.190 nan 0.000 0.478 7 P HA 0.032 nan 4.420 nan 0.000 0.264 7 P C 0.909 178.220 177.300 0.019 0.000 1.183 7 P CA 0.253 63.367 63.100 0.023 0.000 0.763 7 P CB 0.516 32.248 31.700 0.053 0.000 0.807 8 S N 1.376 117.084 115.700 0.012 0.000 2.402 8 S HA -0.065 4.405 4.470 0.000 0.000 0.229 8 S C 0.751 175.364 174.600 0.021 0.000 1.021 8 S CA 0.870 59.077 58.200 0.012 0.000 0.974 8 S CB -0.433 62.772 63.200 0.008 0.000 0.800 8 S HN 0.445 nan 8.310 nan 0.000 0.484 9 N N 0.653 119.368 118.700 0.026 0.000 2.292 9 N HA 0.593 5.333 4.740 0.000 0.000 0.303 9 N C -0.707 174.827 175.510 0.039 0.000 1.140 9 N CA -0.319 52.749 53.050 0.030 0.000 0.788 9 N CB 1.970 40.473 38.487 0.026 0.000 1.361 9 N HN 0.330 nan 8.380 nan 0.000 0.489 10 G N 0.422 109.247 108.800 0.043 0.000 2.470 10 G HA2 0.232 4.192 3.960 0.000 0.000 0.320 10 G HA3 0.232 4.192 3.960 0.000 0.000 0.320 10 G C 0.683 175.609 174.900 0.044 0.000 1.245 10 G CA -0.246 44.884 45.100 0.049 0.000 0.935 10 G HN 0.267 nan 8.290 nan 0.000 0.476 11 R N 0.451 120.976 120.500 0.042 0.000 2.061 11 R HA 0.038 4.378 4.340 0.000 0.000 0.230 11 R C 0.794 177.119 176.300 0.042 0.000 1.140 11 R CA 0.991 57.113 56.100 0.037 0.000 0.940 11 R CB -0.084 30.235 30.300 0.031 0.000 0.839 11 R HN 0.573 nan 8.270 nan 0.000 0.429 12 E N 1.314 121.543 120.200 0.049 0.000 2.283 12 E HA 0.173 4.523 4.350 0.000 0.000 0.267 12 E C -0.369 176.281 176.600 0.084 0.000 1.045 12 E CA -0.403 56.032 56.400 0.058 0.000 0.884 12 E CB 1.133 30.866 29.700 0.054 0.000 1.106 12 E HN 0.012 nan 8.360 nan 0.000 0.408 13 K N 1.686 122.140 120.400 0.091 0.000 2.213 13 K HA 0.239 4.559 4.320 0.000 0.000 0.270 13 K C -0.117 176.592 176.600 0.182 0.000 1.002 13 K CA -0.693 55.668 56.287 0.123 0.000 0.868 13 K CB 0.849 33.399 32.500 0.084 0.000 1.093 13 K HN 0.330 nan 8.250 nan 0.000 0.454 14 F N 3.987 123.985 119.950 0.080 0.000 2.506 14 F HA 0.082 4.609 4.527 0.000 0.000 0.371 14 F C 0.228 176.127 175.800 0.164 0.000 1.078 14 F CA 0.031 58.100 58.000 0.116 0.000 1.195 14 F CB 0.297 39.365 39.000 0.113 0.000 1.099 14 F HN 0.363 nan 8.300 nan 0.000 0.548 15 K N 5.256 125.458 120.400 -0.330 0.000 2.148 15 K HA 0.306 4.626 4.320 0.000 0.000 0.239 15 K C 0.592 176.988 176.600 -0.340 0.000 1.018 15 K CA -0.852 55.292 56.287 -0.238 0.000 0.923 15 K CB 0.870 33.318 32.500 -0.088 0.000 1.117 15 K HN 0.513 nan 8.250 nan 0.000 0.477 16 K N 1.243 121.576 120.400 -0.112 0.000 2.446 16 K HA 0.048 4.368 4.320 0.000 0.000 0.203 16 K C 0.370 176.840 176.600 -0.217 0.000 1.027 16 K CA 0.061 56.268 56.287 -0.133 0.000 1.166 16 K CB 0.086 32.520 32.500 -0.111 0.000 0.869 16 K HN 0.415 nan 8.250 nan 0.000 0.504 17 N N 1.740 120.424 118.700 -0.027 0.000 2.094 17 N HA -0.215 4.525 4.740 0.000 0.000 0.191 17 N C 1.545 177.012 175.510 -0.072 0.000 1.023 17 N CA 1.381 54.458 53.050 0.045 0.000 0.857 17 N CB -0.422 38.185 38.487 0.200 0.000 1.013 17 N HN 0.502 nan 8.380 nan 0.000 0.426 18 W N 2.366 123.568 121.300 -0.163 0.000 2.313 18 W HA -0.193 4.467 4.660 0.000 0.000 0.293 18 W C 0.513 176.880 176.519 -0.253 0.000 1.216 18 W CA 1.272 58.272 57.345 -0.576 0.000 1.223 18 W CB -0.652 28.708 29.460 -0.167 0.000 1.138 18 W HN 0.276 nan 8.180 nan 0.000 0.535 19 K N -1.101 118.691 120.400 -1.014 0.000 2.564 19 K HA 0.154 4.474 4.320 0.000 0.000 0.205 19 K C 1.208 177.671 176.600 -0.228 0.000 1.053 19 K CA -0.493 55.354 56.287 -0.733 0.000 1.072 19 K CB -0.942 30.514 32.500 -1.740 0.000 0.822 19 K HN -0.079 nan 8.250 nan 0.000 0.497 20 F N 1.233 121.038 119.950 -0.242 0.000 2.069 20 F HA -0.073 4.454 4.527 0.000 0.000 0.298 20 F C 0.717 176.567 175.800 0.084 0.000 1.113 20 F CA 0.663 58.631 58.000 -0.054 0.000 1.214 20 F CB 0.108 39.082 39.000 -0.043 0.000 0.978 20 F HN 0.288 nan 8.300 nan 0.000 0.474 21 C N 0.016 119.380 119.300 0.106 0.000 2.889 21 C HA 0.792 5.252 4.460 0.000 0.000 0.307 21 C C -0.804 174.007 174.990 -0.298 0.000 1.251 21 C CA -0.736 58.239 59.018 -0.071 0.000 1.593 21 C CB 1.055 28.845 27.740 0.083 0.000 2.104 21 C HN 0.145 nan 8.230 nan 0.000 0.476 22 V N 2.368 121.933 119.914 -0.582 0.000 3.049 22 V HA 0.821 4.941 4.120 0.000 0.000 0.309 22 V C 0.388 176.189 176.094 -0.489 0.000 1.148 22 V CA 0.449 62.264 62.300 -0.809 0.000 0.990 22 V CB 2.143 32.853 31.823 -1.855 0.000 1.039 22 V HN 1.298 nan 8.190 nan 0.000 0.430 23 G N 1.550 110.146 108.800 -0.339 0.000 2.503 23 G HA2 0.529 4.489 3.960 0.000 0.000 0.257 23 G HA3 0.529 4.489 3.960 0.000 0.000 0.257 23 G C -0.304 174.394 174.900 -0.337 0.000 1.214 23 G CA 0.417 45.352 45.100 -0.276 0.000 0.839 23 G HN 1.008 nan 8.290 nan 0.000 0.559 24 T N -0.557 113.755 114.554 -0.404 0.000 2.916 24 T HA 0.623 4.973 4.350 0.000 0.000 0.305 24 T C 0.683 175.197 174.700 -0.311 0.000 1.119 24 T CA 0.302 62.285 62.100 -0.195 0.000 1.008 24 T CB 1.123 70.072 68.868 0.136 0.000 1.129 24 T HN 0.950 nan 8.240 nan 0.000 0.480 25 G N 2.384 111.142 108.800 -0.070 0.000 2.716 25 G HA2 0.375 4.335 3.960 0.000 0.000 0.251 25 G HA3 0.375 4.335 3.960 0.000 0.000 0.251 25 G C 0.228 175.086 174.900 -0.069 0.000 1.224 25 G CA -0.619 44.423 45.100 -0.097 0.000 0.891 25 G HN 1.088 nan 8.290 nan 0.000 0.561 26 R N -0.107 120.244 120.500 -0.248 0.000 2.758 26 R HA 0.038 4.378 4.340 0.000 0.000 0.263 26 R C 1.015 177.214 176.300 -0.168 0.000 1.010 26 R CA -0.520 55.430 56.100 -0.249 0.000 1.114 26 R CB 0.284 30.084 30.300 -0.834 0.000 0.985 26 R HN 0.331 nan 8.270 nan 0.000 0.439 27 L N 2.220 123.379 121.223 -0.107 0.000 2.079 27 L HA -0.136 4.204 4.340 0.000 0.000 0.210 27 L C 2.504 179.234 176.870 -0.232 0.000 1.081 27 L CA 2.172 56.947 54.840 -0.108 0.000 0.752 27 L CB -1.391 40.648 42.059 -0.034 0.000 0.896 27 L HN 1.093 nan 8.230 nan 0.000 0.433 28 G N 0.405 109.065 108.800 -0.232 0.000 2.469 28 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 28 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 28 G C 1.628 176.338 174.900 -0.317 0.000 1.136 28 G CA 0.544 45.495 45.100 -0.248 0.000 0.759 28 G HN 0.346 nan 8.290 nan 0.000 0.562 29 L N 0.565 121.608 121.223 -0.299 0.000 2.478 29 L HA 0.146 4.486 4.340 0.000 0.000 0.223 29 L C 3.090 179.701 176.870 -0.431 0.000 1.140 29 L CA 0.390 55.094 54.840 -0.227 0.000 0.842 29 L CB -0.171 41.846 42.059 -0.070 0.000 0.953 29 L HN 0.281 nan 8.230 nan 0.000 0.452 30 A N 0.291 122.569 122.820 -0.903 0.000 2.172 30 A HA -0.072 4.248 4.320 0.000 0.000 0.216 30 A C 2.157 179.336 177.584 -0.676 0.000 1.154 30 A CA 0.894 52.017 52.037 -1.523 0.000 0.701 30 A CB -0.472 17.830 19.000 -1.164 0.000 0.789 30 A HN 0.418 nan 8.150 nan 0.000 0.465 31 L N -0.674 120.255 121.223 -0.489 0.000 2.275 31 L HA -0.107 4.234 4.340 0.000 0.000 0.215 31 L C 1.078 177.805 176.870 -0.239 0.000 1.119 31 L CA 0.363 54.981 54.840 -0.370 0.000 0.790 31 L CB -0.427 41.343 42.059 -0.481 0.000 0.919 31 L HN 0.450 nan 8.230 nan 0.000 0.443 32 Q N 0.730 120.417 119.800 -0.189 0.000 2.313 32 Q HA -0.043 4.298 4.340 0.000 0.000 0.266 32 Q C 1.094 177.079 176.000 -0.026 0.000 0.989 32 Q CA -0.004 55.746 55.803 -0.088 0.000 0.890 32 Q CB 1.107 29.810 28.738 -0.057 0.000 1.200 32 Q HN 0.070 nan 8.270 nan 0.000 0.396 33 K N 2.809 123.192 120.400 -0.029 0.000 2.152 33 K HA -0.257 4.063 4.320 0.000 0.000 0.206 33 K C 1.385 178.005 176.600 0.033 0.000 1.048 33 K CA 1.759 58.049 56.287 0.005 0.000 0.933 33 K CB 0.271 32.769 32.500 -0.004 0.000 0.721 33 K HN 0.581 nan 8.250 nan 0.000 0.447 34 E N -0.207 119.984 120.200 -0.016 0.000 2.106 34 E HA -0.199 4.151 4.350 0.000 0.000 0.192 34 E C 1.841 178.381 176.600 -0.100 0.000 0.984 34 E CA 1.201 57.557 56.400 -0.073 0.000 0.806 34 E CB -0.393 29.186 29.700 -0.202 0.000 0.750 34 E HN 0.445 nan 8.360 nan 0.000 0.458 35 Y N 0.186 120.383 120.300 -0.171 0.000 2.181 35 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 35 Y C 1.760 177.746 175.900 0.145 0.000 1.146 35 Y CA 1.639 59.694 58.100 -0.075 0.000 1.164 35 Y CB 0.045 38.490 38.460 -0.025 0.000 0.982 35 Y HN 0.045 nan 8.280 nan 0.000 0.515 36 L N -0.352 121.111 121.223 0.400 0.000 2.131 36 L HA -0.167 4.173 4.340 0.000 0.000 0.206 36 L C 2.009 179.015 176.870 0.227 0.000 1.087 36 L CA 1.008 56.035 54.840 0.312 0.000 0.767 36 L CB -0.583 41.576 42.059 0.166 0.000 0.917 36 L HN 0.171 nan 8.230 nan 0.000 0.441 37 D N -0.407 120.112 120.400 0.198 0.000 2.133 37 D HA -0.230 4.410 4.640 0.000 0.000 0.192 37 D C 2.094 178.521 176.300 0.212 0.000 1.001 37 D CA 1.459 55.566 54.000 0.177 0.000 0.844 37 D CB -0.272 40.636 40.800 0.181 0.000 0.944 37 D HN 0.422 nan 8.370 nan 0.000 0.447 38 H N -0.302 118.817 119.070 0.080 0.000 2.387 38 H HA -0.014 4.542 4.556 0.000 0.000 0.299 38 H C 2.350 177.849 175.328 0.285 0.000 1.090 38 H CA 0.375 56.481 56.048 0.097 0.000 1.332 38 H CB 0.156 29.881 29.762 -0.061 0.000 1.386 38 H HN 0.127 nan 8.280 nan 0.000 0.516 39 L N 0.946 122.430 121.223 0.435 0.000 2.044 39 L HA -0.158 4.182 4.340 0.000 0.000 0.205 39 L C 2.687 179.599 176.870 0.070 0.000 1.075 39 L CA 1.021 55.926 54.840 0.109 0.000 0.747 39 L CB -0.231 41.788 42.059 -0.066 0.000 0.903 39 L HN 0.183 nan 8.230 nan 0.000 0.435 40 K N 0.102 120.558 120.400 0.095 0.000 2.034 40 K HA -0.294 4.026 4.320 0.000 0.000 0.214 40 K C 2.160 178.802 176.600 0.071 0.000 1.051 40 K CA 2.035 58.358 56.287 0.060 0.000 0.931 40 K CB -0.287 32.249 32.500 0.061 0.000 0.715 40 K HN 0.147 nan 8.250 nan 0.000 0.446 41 L N 1.177 122.456 121.223 0.094 0.000 2.013 41 L HA -0.177 4.164 4.340 0.000 0.000 0.212 41 L C 2.194 179.194 176.870 0.217 0.000 1.073 41 L CA 1.525 56.432 54.840 0.112 0.000 0.753 41 L CB -0.625 41.446 42.059 0.020 0.000 0.890 41 L HN 0.062 nan 8.230 nan 0.000 0.432 42 V N -0.456 119.608 119.914 0.251 0.000 2.343 42 V HA -0.266 3.854 4.120 0.000 0.000 0.247 42 V C 2.630 178.752 176.094 0.047 0.000 1.051 42 V CA 1.694 64.141 62.300 0.245 0.000 1.036 42 V CB -0.534 31.474 31.823 0.309 0.000 0.654 42 V HN 0.561 nan 8.190 nan 0.000 0.451 43 Q N -0.494 119.313 119.800 0.011 0.000 2.291 43 Q HA -0.153 4.187 4.340 0.000 0.000 0.205 43 Q C 2.111 178.082 176.000 -0.049 0.000 0.970 43 Q CA 1.156 56.924 55.803 -0.058 0.000 0.876 43 Q CB -0.136 28.558 28.738 -0.074 0.000 0.935 43 Q HN 0.719 nan 8.270 nan 0.000 0.455 44 E N -0.054 120.149 120.200 0.005 0.000 2.170 44 E HA -0.073 4.277 4.350 0.000 0.000 0.191 44 E C 1.450 178.065 176.600 0.026 0.000 0.981 44 E CA 0.556 56.967 56.400 0.019 0.000 0.830 44 E CB 0.324 30.054 29.700 0.048 0.000 0.775 44 E HN 0.073 nan 8.360 nan 0.000 0.470 45 K N -0.041 120.381 120.400 0.036 0.000 2.335 45 K HA 0.255 4.575 4.320 0.000 0.000 0.195 45 K C 0.725 177.264 176.600 -0.101 0.000 1.058 45 K CA 0.336 56.641 56.287 0.030 0.000 0.988 45 K CB 1.044 33.639 32.500 0.159 0.000 0.880 45 K HN 0.076 nan 8.250 nan 0.000 0.513 46 I N 0.199 120.636 120.570 -0.221 0.000 2.478 46 I HA 0.317 4.487 4.170 0.000 0.000 0.287 46 I C 0.014 175.850 176.117 -0.470 0.000 1.042 46 I CA -1.067 60.000 61.300 -0.389 0.000 1.067 46 I CB 2.257 39.846 38.000 -0.684 0.000 1.233 46 I HN -0.107 nan 8.210 nan 0.000 0.431 47 G N 6.129 114.670 108.800 -0.433 0.000 3.286 47 G HA2 0.439 4.399 3.960 0.000 0.000 0.303 47 G HA3 0.439 4.399 3.960 0.000 0.000 0.303 47 G C -0.406 174.237 174.900 -0.428 0.000 0.974 47 G CA -0.243 44.648 45.100 -0.348 0.000 1.635 47 G HN 0.394 nan 8.290 nan 0.000 0.535 48 F N 0.396 120.159 119.950 -0.313 0.000 2.529 48 F HA 0.212 4.739 4.527 0.000 0.000 0.365 48 F C 1.844 177.378 175.800 -0.444 0.000 1.102 48 F CA -0.259 57.512 58.000 -0.383 0.000 1.271 48 F CB 1.448 40.214 39.000 -0.390 0.000 1.120 48 F HN 0.307 nan 8.300 nan 0.000 0.579 49 R N 1.669 121.984 120.500 -0.309 0.000 2.140 49 R HA 0.068 4.408 4.340 0.000 0.000 0.213 49 R C -0.756 174.893 176.300 -1.086 0.000 1.059 49 R CA 0.700 56.416 56.100 -0.640 0.000 1.000 49 R CB 0.187 30.113 30.300 -0.622 0.000 0.910 49 R HN 0.503 nan 8.270 nan 0.000 0.455 50 Y N -0.662 119.295 120.300 -0.572 0.000 2.499 50 Y HA 0.476 5.026 4.550 0.000 0.000 0.347 50 Y C -0.608 174.970 175.900 -0.536 0.000 0.987 50 Y CA -1.014 56.731 58.100 -0.591 0.000 1.044 50 Y CB 2.085 40.138 38.460 -0.679 0.000 1.245 50 Y HN -0.155 nan 8.280 nan 0.000 0.461 51 I N 3.579 123.894 120.570 -0.425 0.000 2.447 51 I HA 0.440 4.610 4.170 0.000 0.000 0.287 51 I C -1.221 174.695 176.117 -0.334 0.000 1.023 51 I CA -0.810 60.181 61.300 -0.515 0.000 1.083 51 I CB 0.733 38.224 38.000 -0.848 0.000 1.245 51 I HN 0.535 nan 8.210 nan 0.000 0.434 52 R N 6.035 126.382 120.500 -0.254 0.000 2.343 52 R HA 0.743 5.083 4.340 0.000 0.000 0.320 52 R C -0.968 175.283 176.300 -0.082 0.000 0.956 52 R CA -0.423 55.566 56.100 -0.185 0.000 0.836 52 R CB 1.621 31.718 30.300 -0.338 0.000 1.151 52 R HN 0.837 nan 8.270 nan 0.000 0.450 53 G N 2.545 111.313 108.800 -0.053 0.000 2.695 53 G HA2 0.379 4.339 3.960 0.000 0.000 0.290 53 G HA3 0.379 4.339 3.960 0.000 0.000 0.290 53 G C -1.088 173.807 174.900 -0.008 0.000 1.410 53 G CA -0.502 44.612 45.100 0.024 0.000 0.844 53 G HN 0.568 nan 8.290 nan 0.000 0.478 54 H N -1.004 118.205 119.070 0.232 0.000 2.505 54 H HA 0.477 5.033 4.556 0.000 0.000 0.358 54 H C 1.373 176.755 175.328 0.090 0.000 1.304 54 H CA 0.955 57.088 56.048 0.141 0.000 1.393 54 H CB 1.440 31.501 29.762 0.498 0.000 1.591 54 H HN 1.349 nan 8.280 nan 0.000 0.595 55 G N 0.329 109.288 108.800 0.265 0.000 2.141 55 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 55 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 55 G C 1.088 176.104 174.900 0.194 0.000 0.982 55 G CA 0.536 45.799 45.100 0.272 0.000 0.662 55 G HN 0.515 nan 8.290 nan 0.000 0.527 56 L N 0.087 121.421 121.223 0.185 0.000 1.990 56 L HA 0.108 4.448 4.340 0.000 0.000 0.213 56 L C 2.417 179.462 176.870 0.291 0.000 1.072 56 L CA 2.776 57.751 54.840 0.225 0.000 0.755 56 L CB -0.391 41.814 42.059 0.244 0.000 0.889 56 L HN 0.410 nan 8.230 nan 0.000 0.432 57 L N -1.250 120.180 121.223 0.345 0.000 2.585 57 L HA 0.153 4.493 4.340 0.000 0.000 0.226 57 L C 1.108 178.221 176.870 0.405 0.000 1.113 57 L CA -0.357 54.712 54.840 0.383 0.000 0.876 57 L CB -0.231 42.092 42.059 0.439 0.000 1.072 57 L HN 0.055 nan 8.230 nan 0.000 0.468 58 S N -0.148 115.807 115.700 0.424 0.000 2.608 58 S HA 0.005 4.475 4.470 0.000 0.000 0.261 58 S C 0.759 175.572 174.600 0.355 0.000 1.314 58 S CA -0.439 58.044 58.200 0.471 0.000 0.992 58 S CB 0.707 64.326 63.200 0.698 0.000 0.935 58 S HN 0.200 nan 8.310 nan 0.000 0.564 59 D N 0.724 121.323 120.400 0.332 0.000 2.349 59 D HA -0.057 4.583 4.640 0.000 0.000 0.215 59 D C 1.409 177.829 176.300 0.199 0.000 1.016 59 D CA 0.317 54.465 54.000 0.246 0.000 0.870 59 D CB -0.068 40.860 40.800 0.215 0.000 0.917 59 D HN 0.646 nan 8.370 nan 0.000 0.524 60 D N 0.805 121.328 120.400 0.204 0.000 2.149 60 D HA -0.115 4.525 4.640 0.000 0.000 0.201 60 D C 1.979 178.424 176.300 0.241 0.000 0.972 60 D CA 0.554 54.657 54.000 0.171 0.000 0.835 60 D CB -0.373 40.482 40.800 0.092 0.000 0.966 60 D HN 0.033 nan 8.370 nan 0.000 0.476 61 V N 0.491 120.538 119.914 0.221 0.000 2.667 61 V HA 0.056 4.176 4.120 0.000 0.000 0.252 61 V C 2.076 178.323 176.094 0.256 0.000 1.065 61 V CA 1.480 63.957 62.300 0.295 0.000 1.083 61 V CB -0.791 31.154 31.823 0.203 0.000 0.692 61 V HN 0.642 nan 8.190 nan 0.000 0.468 62 G N -0.469 108.439 108.800 0.180 0.000 2.132 62 G HA2 -0.270 3.690 3.960 0.000 0.000 0.234 62 G HA3 -0.270 3.690 3.960 0.000 0.000 0.234 62 G C 0.635 175.572 174.900 0.061 0.000 0.989 62 G CA 0.475 45.626 45.100 0.084 0.000 0.676 62 G HN 0.445 nan 8.290 nan 0.000 0.522 63 I N -1.027 119.614 120.570 0.119 0.000 2.202 63 I HA 0.025 4.195 4.170 0.000 0.000 0.242 63 I C 1.377 177.542 176.117 0.081 0.000 1.091 63 I CA 0.978 62.308 61.300 0.050 0.000 1.368 63 I CB -0.036 38.053 38.000 0.149 0.000 1.058 63 I HN 0.318 nan 8.210 nan 0.000 0.410 64 Y N 3.158 123.501 120.300 0.072 0.000 2.353 64 Y HA 0.470 5.020 4.550 0.000 0.000 0.340 64 Y C -0.129 175.789 175.900 0.030 0.000 0.972 64 Y CA -0.768 57.366 58.100 0.057 0.000 1.157 64 Y CB 0.189 38.739 38.460 0.151 0.000 1.157 64 Y HN -0.061 nan 8.280 nan 0.000 0.495 65 R N 4.189 124.307 120.500 -0.637 0.000 2.774 65 R HA 0.410 4.750 4.340 0.000 0.000 0.272 65 R C -1.321 174.618 176.300 -0.602 0.000 1.000 65 R CA -1.052 54.765 56.100 -0.471 0.000 0.906 65 R CB 2.231 32.425 30.300 -0.176 0.000 1.227 65 R HN 0.783 nan 8.270 nan 0.000 0.468 66 E N 0.468 120.447 120.200 -0.369 0.000 2.248 66 E HA 0.540 4.890 4.350 0.000 0.000 0.267 66 E C -0.928 175.568 176.600 -0.173 0.000 0.877 66 E CA -1.159 55.095 56.400 -0.243 0.000 0.759 66 E CB 2.518 32.116 29.700 -0.169 0.000 1.182 66 E HN 0.188 nan 8.360 nan 0.000 0.418 67 V N 1.557 121.373 119.914 -0.164 0.000 3.316 67 V HA -0.172 3.948 4.120 0.000 0.000 0.442 67 V C -0.683 175.348 176.094 -0.104 0.000 0.680 67 V CA 0.597 62.802 62.300 -0.158 0.000 1.944 67 V CB -0.865 30.857 31.823 -0.168 0.000 2.411 67 V HN 0.941 nan 8.190 nan 0.000 0.490 68 E N 5.498 125.643 120.200 -0.091 0.000 2.055 68 E HA 0.584 4.934 4.350 0.000 0.000 0.274 68 E C -0.637 175.931 176.600 -0.054 0.000 0.949 68 E CA -0.740 55.623 56.400 -0.061 0.000 0.775 68 E CB 0.756 30.424 29.700 -0.055 0.000 1.097 68 E HN 0.539 nan 8.360 nan 0.000 0.404 69 I N 4.203 124.750 120.570 -0.039 0.000 2.439 69 I HA 0.141 4.311 4.170 0.000 0.000 0.285 69 I C -0.157 175.951 176.117 -0.017 0.000 1.021 69 I CA -0.564 60.720 61.300 -0.028 0.000 1.091 69 I CB 1.168 39.157 38.000 -0.018 0.000 1.242 69 I HN 0.743 nan 8.210 nan 0.000 0.439 70 D N 5.331 125.722 120.400 -0.015 0.000 2.689 70 D HA -0.167 4.473 4.640 0.000 0.000 0.237 70 D C 1.207 177.502 176.300 -0.008 0.000 1.148 70 D CA 1.556 55.551 54.000 -0.009 0.000 0.656 70 D CB -0.610 40.187 40.800 -0.004 0.000 1.050 70 D HN 1.175 nan 8.370 nan 0.000 0.426 71 G N -0.309 108.484 108.800 -0.012 0.000 2.184 71 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 71 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 71 G C 0.015 174.910 174.900 -0.008 0.000 0.975 71 G CA 0.627 45.721 45.100 -0.010 0.000 0.642 71 G HN 0.783 nan 8.290 nan 0.000 0.536 72 E N -0.301 119.893 120.200 -0.010 0.000 2.336 72 E HA 0.732 5.082 4.350 0.000 0.000 0.267 72 E C -0.203 176.388 176.600 -0.016 0.000 0.906 72 E CA -1.540 54.856 56.400 -0.006 0.000 0.781 72 E CB 1.045 30.747 29.700 0.002 0.000 1.261 72 E HN -0.005 nan 8.360 nan 0.000 0.436 73 M N 2.120 121.712 119.600 -0.013 0.000 2.193 73 M HA 0.290 4.770 4.480 0.000 0.000 0.342 73 M C -0.451 175.836 176.300 -0.022 0.000 1.413 73 M CA 0.200 55.484 55.300 -0.026 0.000 1.191 73 M CB -0.513 32.078 32.600 -0.015 0.000 1.633 73 M HN 0.442 nan 8.290 nan 0.000 0.458 74 K N 4.459 124.833 120.400 -0.044 0.000 2.156 74 K HA 0.612 4.932 4.320 0.000 0.000 0.250 74 K C -2.320 174.202 176.600 -0.130 0.000 0.955 74 K CA -1.602 54.657 56.287 -0.047 0.000 0.855 74 K CB 1.416 33.900 32.500 -0.027 0.000 1.101 74 K HN 0.339 nan 8.250 nan 0.000 0.434 75 P HA 0.043 nan 4.420 nan 0.000 0.275 75 P C -1.194 175.782 177.300 -0.541 0.000 1.227 75 P CA -0.002 62.814 63.100 -0.474 0.000 0.781 75 P CB 0.387 31.822 31.700 -0.441 0.000 0.906 76 F N 3.590 123.060 119.950 -0.800 0.000 2.500 76 F HA 0.372 4.899 4.527 0.000 0.000 0.349 76 F C -0.998 174.383 175.800 -0.697 0.000 1.127 76 F CA -1.057 56.580 58.000 -0.606 0.000 0.998 76 F CB 0.879 39.644 39.000 -0.391 0.000 1.237 76 F HN 0.163 nan 8.300 nan 0.000 0.439 77 Y N 4.616 124.418 120.300 -0.830 0.000 2.556 77 Y HA 0.202 4.752 4.550 0.000 0.000 0.352 77 Y C 0.568 175.661 175.900 -1.346 0.000 1.006 77 Y CA -0.548 56.986 58.100 -0.945 0.000 1.277 77 Y CB 0.060 37.999 38.460 -0.868 0.000 1.136 77 Y HN 0.480 nan 8.280 nan 0.000 0.523 78 N N 3.735 122.019 118.700 -0.693 0.000 2.406 78 N HA 0.115 4.856 4.740 0.000 0.000 0.251 78 N C -0.495 174.741 175.510 -0.456 0.000 1.069 78 N CA -0.042 52.771 53.050 -0.395 0.000 0.947 78 N CB 0.223 38.718 38.487 0.014 0.000 1.111 78 N HN 0.571 nan 8.380 nan 0.000 0.497 79 F N 1.048 120.930 119.950 -0.113 0.000 2.664 79 F HA 0.118 4.645 4.527 0.000 0.000 0.303 79 F C 2.026 177.855 175.800 0.050 0.000 1.092 79 F CA -0.313 57.644 58.000 -0.072 0.000 1.305 79 F CB 0.455 39.219 39.000 -0.393 0.000 1.054 79 F HN 0.363 nan 8.300 nan 0.000 0.565 80 T N -0.222 114.416 114.554 0.139 0.000 2.624 80 T HA -0.255 4.095 4.350 0.000 0.000 0.268 80 T C 1.603 176.470 174.700 0.279 0.000 1.041 80 T CA 1.766 63.951 62.100 0.141 0.000 1.159 80 T CB -0.347 68.513 68.868 -0.013 0.000 0.863 80 T HN 0.197 nan 8.240 nan 0.000 0.434 81 Y N 1.217 121.575 120.300 0.095 0.000 2.206 81 Y HA 0.067 4.617 4.550 0.000 0.000 0.292 81 Y C 2.323 178.264 175.900 0.069 0.000 1.123 81 Y CA -0.364 57.769 58.100 0.055 0.000 1.142 81 Y CB -1.068 37.409 38.460 0.029 0.000 1.006 81 Y HN 0.266 nan 8.280 nan 0.000 0.518 82 I N -0.877 119.885 120.570 0.320 0.000 2.394 82 I HA -0.163 4.007 4.170 0.000 0.000 0.251 82 I C 1.746 178.037 176.117 0.289 0.000 1.136 82 I CA 1.065 62.530 61.300 0.275 0.000 1.425 82 I CB -1.150 37.107 38.000 0.429 0.000 1.079 82 I HN -0.104 nan 8.210 nan 0.000 0.425 83 D N 1.159 121.777 120.400 0.364 0.000 2.133 83 D HA -0.226 4.414 4.640 0.000 0.000 0.195 83 D C 2.310 178.734 176.300 0.207 0.000 0.997 83 D CA 1.404 55.605 54.000 0.335 0.000 0.840 83 D CB -0.317 40.664 40.800 0.302 0.000 0.947 83 D HN 0.402 nan 8.370 nan 0.000 0.452 84 R N 0.104 120.687 120.500 0.138 0.000 2.115 84 R HA 0.003 4.343 4.340 0.000 0.000 0.226 84 R C 2.344 178.594 176.300 -0.083 0.000 1.100 84 R CA 0.525 56.651 56.100 0.044 0.000 0.980 84 R CB -0.130 30.195 30.300 0.042 0.000 0.875 84 R HN 0.194 nan 8.270 nan 0.000 0.445 85 I N 0.100 120.575 120.570 -0.160 0.000 2.193 85 I HA -0.226 3.944 4.170 0.000 0.000 0.240 85 I C 2.184 177.882 176.117 -0.699 0.000 1.084 85 I CA 0.912 61.930 61.300 -0.469 0.000 1.365 85 I CB -0.088 37.626 38.000 -0.478 0.000 1.064 85 I HN -0.017 nan 8.210 nan 0.000 0.410 86 V N 0.538 120.207 119.914 -0.408 0.000 2.379 86 V HA -0.259 3.861 4.120 0.000 0.000 0.245 86 V C 2.010 177.989 176.094 -0.191 0.000 1.044 86 V CA 1.834 63.901 62.300 -0.388 0.000 1.036 86 V CB -0.698 30.994 31.823 -0.218 0.000 0.664 86 V HN 0.352 nan 8.190 nan 0.000 0.453 87 D N 0.899 121.314 120.400 0.025 0.000 2.126 87 D HA -0.189 4.451 4.640 0.000 0.000 0.190 87 D C 2.441 178.743 176.300 0.003 0.000 1.001 87 D CA 2.110 56.167 54.000 0.095 0.000 0.841 87 D CB -0.327 40.541 40.800 0.115 0.000 0.949 87 D HN 0.589 nan 8.370 nan 0.000 0.446 88 S N -0.552 115.110 115.700 -0.064 0.000 2.383 88 S HA -0.190 4.280 4.470 0.000 0.000 0.227 88 S C 2.055 176.680 174.600 0.041 0.000 1.026 88 S CA 0.622 58.802 58.200 -0.034 0.000 0.981 88 S CB -0.745 62.412 63.200 -0.073 0.000 0.818 88 S HN 0.187 nan 8.310 nan 0.000 0.472 89 Y N 2.344 122.546 120.300 -0.163 0.000 2.081 89 Y HA 0.002 4.552 4.550 0.000 0.000 0.280 89 Y C 2.375 178.136 175.900 -0.231 0.000 1.163 89 Y CA 0.323 58.280 58.100 -0.238 0.000 1.135 89 Y CB -1.153 37.094 38.460 -0.353 0.000 0.970 89 Y HN 0.256 nan 8.280 nan 0.000 0.498 90 L N -0.958 120.240 121.223 -0.042 0.000 2.217 90 L HA -0.099 4.241 4.340 0.000 0.000 0.211 90 L C 2.519 179.366 176.870 -0.039 0.000 1.107 90 L CA 0.829 55.624 54.840 -0.076 0.000 0.783 90 L CB -0.758 41.266 42.059 -0.059 0.000 0.919 90 L HN 0.115 nan 8.230 nan 0.000 0.442 91 A N -0.002 122.812 122.820 -0.010 0.000 2.066 91 A HA -0.006 4.314 4.320 0.000 0.000 0.218 91 A C 1.897 179.470 177.584 -0.018 0.000 1.157 91 A CA 0.955 52.990 52.037 -0.003 0.000 0.670 91 A CB -0.329 18.678 19.000 0.013 0.000 0.804 91 A HN 0.421 nan 8.150 nan 0.000 0.453 92 L N -0.471 120.732 121.223 -0.032 0.000 2.791 92 L HA 0.159 4.499 4.340 0.000 0.000 0.239 92 L C -0.215 176.589 176.870 -0.110 0.000 1.203 92 L CA -0.342 54.465 54.840 -0.055 0.000 1.002 92 L CB -0.291 41.742 42.059 -0.045 0.000 1.295 92 L HN 0.304 nan 8.230 nan 0.000 0.504 93 N N 0.983 119.611 118.700 -0.120 0.000 2.735 93 N HA -0.212 4.528 4.740 0.000 0.000 0.248 93 N C -0.392 174.960 175.510 -0.263 0.000 1.083 93 N CA 0.925 53.875 53.050 -0.167 0.000 0.703 93 N CB -1.202 37.202 38.487 -0.138 0.000 1.005 93 N HN 0.391 nan 8.380 nan 0.000 0.550 94 I N 0.357 120.742 120.570 -0.307 0.000 2.509 94 I HA 0.335 4.505 4.170 0.000 0.000 0.293 94 I C -0.128 175.666 176.117 -0.539 0.000 1.020 94 I CA -0.725 60.294 61.300 -0.468 0.000 1.088 94 I CB 1.115 38.806 38.000 -0.515 0.000 1.267 94 I HN -0.091 nan 8.210 nan 0.000 0.430 95 R N 7.313 127.369 120.500 -0.740 0.000 2.668 95 R HA 0.516 4.856 4.340 0.000 0.000 0.279 95 R C -2.682 173.135 176.300 -0.805 0.000 0.976 95 R CA -2.055 53.556 56.100 -0.815 0.000 0.978 95 R CB 0.891 30.728 30.300 -0.771 0.000 1.133 95 R HN 0.304 nan 8.270 nan 0.000 0.484 96 P HA 0.076 nan 4.420 nan 0.000 0.276 96 P C -0.758 176.206 177.300 -0.560 0.000 1.253 96 P CA -0.025 62.605 63.100 -0.784 0.000 0.766 96 P CB 0.153 31.250 31.700 -1.004 0.000 0.845 97 F N 4.848 124.536 119.950 -0.438 0.000 2.509 97 F HA 0.240 4.767 4.527 0.000 0.000 0.350 97 F C 0.512 176.078 175.800 -0.391 0.000 1.220 97 F CA -0.993 56.758 58.000 -0.415 0.000 1.151 97 F CB -0.004 38.785 39.000 -0.353 0.000 1.379 97 F HN 0.183 nan 8.300 nan 0.000 0.610 98 I N 4.741 125.165 120.570 -0.244 0.000 2.588 98 I HA 0.008 4.178 4.170 0.000 0.000 0.283 98 I C 0.132 176.187 176.117 -0.103 0.000 1.119 98 I CA 0.590 61.723 61.300 -0.278 0.000 1.419 98 I CB 0.727 38.428 38.000 -0.499 0.000 1.394 98 I HN 0.510 nan 8.210 nan 0.000 0.562 99 E N 7.139 127.275 120.200 -0.107 0.000 2.220 99 E HA 0.243 4.593 4.350 0.000 0.000 0.256 99 E C -1.290 175.346 176.600 0.060 0.000 0.881 99 E CA -0.645 55.756 56.400 0.001 0.000 0.766 99 E CB 0.741 30.422 29.700 -0.031 0.000 1.187 99 E HN 0.384 nan 8.360 nan 0.000 0.419 100 F N 3.426 123.594 119.950 0.363 0.000 2.541 100 F HA 0.382 4.909 4.527 0.000 0.000 0.347 100 F C 1.024 177.131 175.800 0.510 0.000 1.242 100 F CA 0.274 58.537 58.000 0.439 0.000 1.123 100 F CB 0.847 40.161 39.000 0.522 0.000 1.354 100 F HN 0.482 nan 8.300 nan 0.000 0.621 101 G N 1.934 110.977 108.800 0.405 0.000 2.576 101 G HA2 0.495 4.455 3.960 0.000 0.000 0.290 101 G HA3 0.495 4.455 3.960 0.000 0.000 0.290 101 G C -1.455 173.465 174.900 0.034 0.000 1.442 101 G CA -0.726 44.384 45.100 0.016 0.000 0.792 101 G HN 0.165 nan 8.290 nan 0.000 0.491 102 F N -0.329 119.804 119.950 0.306 0.000 2.390 102 F HA 0.714 5.242 4.527 0.000 0.000 0.314 102 F C 1.013 177.150 175.800 0.561 0.000 1.012 102 F CA -0.879 57.181 58.000 0.100 0.000 1.122 102 F CB 0.465 39.489 39.000 0.041 0.000 1.829 102 F HN 0.156 nan 8.300 nan 0.000 0.557 103 M N 2.159 122.288 119.600 0.881 0.000 2.217 103 M HA 0.227 4.707 4.480 0.000 0.000 0.352 103 M C -2.399 174.198 176.300 0.494 0.000 1.376 103 M CA -3.094 52.597 55.300 0.653 0.000 1.107 103 M CB -0.399 32.474 32.600 0.456 0.000 1.723 103 M HN 0.004 nan 8.290 nan 0.000 0.461 104 P HA 0.003 nan 4.420 nan 0.000 0.264 104 P C 0.603 178.096 177.300 0.322 0.000 1.193 104 P CA -0.087 63.249 63.100 0.393 0.000 0.763 104 P CB 0.492 32.459 31.700 0.444 0.000 0.810 105 K N 3.350 123.913 120.400 0.271 0.000 2.107 105 K HA -0.239 4.081 4.320 0.000 0.000 0.211 105 K C 1.690 178.405 176.600 0.191 0.000 1.049 105 K CA 2.332 58.736 56.287 0.194 0.000 0.927 105 K CB -0.838 31.753 32.500 0.151 0.000 0.714 105 K HN 0.525 nan 8.250 nan 0.000 0.452 106 A N 0.361 123.335 122.820 0.257 0.000 2.119 106 A HA -0.017 4.303 4.320 0.000 0.000 0.216 106 A C 1.978 179.768 177.584 0.344 0.000 1.152 106 A CA 0.592 52.787 52.037 0.263 0.000 0.708 106 A CB -0.107 19.026 19.000 0.222 0.000 0.805 106 A HN 0.250 nan 8.150 nan 0.000 0.460 107 L N -1.078 120.337 121.223 0.319 0.000 2.585 107 L HA 0.270 4.610 4.340 0.000 0.000 0.226 107 L C 1.216 178.138 176.870 0.086 0.000 1.113 107 L CA 0.085 55.012 54.840 0.144 0.000 0.876 107 L CB -0.144 41.859 42.059 -0.094 0.000 1.072 107 L HN 0.401 nan 8.230 nan 0.000 0.468 108 A N -0.535 122.351 122.820 0.109 0.000 2.371 108 A HA 0.271 4.591 4.320 0.000 0.000 0.257 108 A C 1.194 178.784 177.584 0.010 0.000 1.089 108 A CA 0.373 52.446 52.037 0.059 0.000 0.794 108 A CB 0.624 19.678 19.000 0.089 0.000 1.029 108 A HN 0.373 nan 8.150 nan 0.000 0.488 109 S N 1.173 116.847 115.700 -0.042 0.000 2.497 109 S HA 0.432 4.902 4.470 0.000 0.000 0.218 109 S C 0.873 175.438 174.600 -0.058 0.000 1.023 109 S CA 0.438 58.603 58.200 -0.059 0.000 0.913 109 S CB -0.054 63.084 63.200 -0.104 0.000 0.800 109 S HN 1.414 nan 8.310 nan 0.000 0.505 110 G N 0.119 108.881 108.800 -0.064 0.000 3.022 110 G HA2 0.528 4.488 3.960 0.000 0.000 0.284 110 G HA3 0.528 4.488 3.960 0.000 0.000 0.284 110 G C -1.059 173.816 174.900 -0.041 0.000 1.375 110 G CA -0.428 44.636 45.100 -0.060 0.000 0.902 110 G HN 0.048 nan 8.290 nan 0.000 0.538 111 D N -0.667 119.704 120.400 -0.048 0.000 2.379 111 D HA 0.058 4.698 4.640 0.000 0.000 0.208 111 D C 0.986 177.250 176.300 -0.060 0.000 1.065 111 D CA 0.100 54.076 54.000 -0.040 0.000 0.848 111 D CB 0.569 41.347 40.800 -0.036 0.000 0.949 111 D HN 0.419 nan 8.370 nan 0.000 0.509 112 Q N 1.905 121.656 119.800 -0.082 0.000 2.263 112 Q HA 0.068 4.408 4.340 0.000 0.000 0.289 112 Q C -0.074 175.846 176.000 -0.133 0.000 1.061 112 Q CA 0.432 56.166 55.803 -0.115 0.000 0.927 112 Q CB 0.449 29.108 28.738 -0.132 0.000 1.154 112 Q HN 0.123 nan 8.270 nan 0.000 0.378 113 T N 0.073 114.520 114.554 -0.177 0.000 2.940 113 T HA 0.667 5.017 4.350 0.000 0.000 0.288 113 T C -0.690 173.761 174.700 -0.414 0.000 1.045 113 T CA -0.890 61.055 62.100 -0.259 0.000 1.018 113 T CB 1.798 70.544 68.868 -0.203 0.000 1.151 113 T HN 0.408 nan 8.240 nan 0.000 0.529 114 V N 2.066 121.588 119.914 -0.654 0.000 2.769 114 V HA 0.805 4.926 4.120 0.000 0.000 0.312 114 V C -1.120 174.420 176.094 -0.924 0.000 1.061 114 V CA -0.868 60.837 62.300 -0.992 0.000 0.931 114 V CB 0.258 31.109 31.823 -1.620 0.000 1.010 114 V HN 1.084 nan 8.190 nan 0.000 0.433 115 F N 3.382 123.031 119.950 -0.502 0.000 2.183 115 F HA -0.255 4.272 4.527 0.000 0.000 0.318 115 F C 0.546 176.200 175.800 -0.243 0.000 1.222 115 F CA 0.775 58.521 58.000 -0.424 0.000 0.912 115 F CB -0.987 37.478 39.000 -0.891 0.000 4.135 115 F HN 0.793 nan 8.300 nan 0.000 0.137 116 Y N 2.254 122.587 120.300 0.055 0.000 2.274 116 Y HA -0.179 4.371 4.550 0.000 0.000 0.290 116 Y C 1.922 177.908 175.900 0.143 0.000 1.145 116 Y CA 1.931 60.080 58.100 0.081 0.000 1.203 116 Y CB -0.291 38.241 38.460 0.119 0.000 0.984 116 Y HN 0.495 nan 8.280 nan 0.000 0.533 117 W N 0.744 122.038 121.300 -0.010 0.000 3.180 117 W HA 0.220 4.880 4.660 0.000 0.000 0.254 117 W C 0.027 176.534 176.519 -0.020 0.000 1.318 117 W CA 0.449 57.719 57.345 -0.125 0.000 1.608 117 W CB -0.858 28.614 29.460 0.020 0.000 1.124 117 W HN 0.090 nan 8.180 nan 0.000 0.694 118 K N 0.657 120.975 120.400 -0.137 0.000 3.162 118 K HA -0.128 4.192 4.320 0.000 0.000 0.268 118 K C 0.712 177.251 176.600 -0.100 0.000 1.062 118 K CA 0.555 56.756 56.287 -0.143 0.000 0.769 118 K CB -1.599 30.863 32.500 -0.063 0.000 1.274 118 K HN 0.347 nan 8.250 nan 0.000 0.478 119 G N 1.352 109.967 108.800 -0.308 0.000 2.340 119 G HA2 -0.030 3.930 3.960 0.000 0.000 0.245 119 G HA3 -0.030 3.930 3.960 0.000 0.000 0.245 119 G C 0.026 174.823 174.900 -0.172 0.000 1.294 119 G CA -0.375 44.653 45.100 -0.120 0.000 0.896 119 G HN 0.322 nan 8.290 nan 0.000 0.522 120 N N 0.981 119.734 118.700 0.087 0.000 2.497 120 N HA 0.091 4.831 4.740 0.000 0.000 0.271 120 N C 0.833 176.462 175.510 0.198 0.000 1.142 120 N CA -0.247 52.857 53.050 0.090 0.000 0.965 120 N CB 1.645 40.233 38.487 0.168 0.000 1.077 120 N HN 0.364 nan 8.380 nan 0.000 0.462 121 V N 0.303 120.284 119.914 0.112 0.000 3.006 121 V HA 0.255 4.375 4.120 0.000 0.000 0.357 121 V C 0.595 176.829 176.094 0.233 0.000 1.377 121 V CA -0.454 62.057 62.300 0.351 0.000 1.198 121 V CB -0.574 31.314 31.823 0.109 0.000 1.216 121 V HN 0.644 nan 8.190 nan 0.000 0.520 122 T N -1.192 113.411 114.554 0.082 0.000 2.934 122 T HA 0.673 5.023 4.350 0.000 0.000 0.283 122 T C -2.754 171.775 174.700 -0.286 0.000 1.005 122 T CA -2.197 59.784 62.100 -0.198 0.000 1.041 122 T CB 1.484 70.265 68.868 -0.144 0.000 1.042 122 T HN 0.222 nan 8.240 nan 0.000 0.505 123 P HA 0.183 nan 4.420 nan 0.000 0.267 123 P C -2.450 174.621 177.300 -0.380 0.000 1.201 123 P CA -1.021 61.818 63.100 -0.435 0.000 0.775 123 P CB -0.727 30.767 31.700 -0.343 0.000 0.854 124 P HA -0.051 nan 4.420 nan 0.000 0.266 124 P C 0.786 177.879 177.300 -0.345 0.000 1.195 124 P CA 0.200 63.040 63.100 -0.434 0.000 0.768 124 P CB 0.385 31.746 31.700 -0.566 0.000 0.838 125 K N 0.999 121.310 120.400 -0.149 0.000 2.362 125 K HA -0.070 4.250 4.320 0.000 0.000 0.200 125 K C -0.082 176.491 176.600 -0.045 0.000 1.046 125 K CA 1.169 57.411 56.287 -0.075 0.000 0.952 125 K CB 0.025 32.518 32.500 -0.012 0.000 0.753 125 K HN 0.298 nan 8.250 nan 0.000 0.466 126 D N -0.721 119.638 120.400 -0.068 0.000 2.764 126 D HA 0.115 4.755 4.640 0.000 0.000 0.227 126 D C -0.499 175.811 176.300 0.016 0.000 1.347 126 D CA -0.645 53.369 54.000 0.023 0.000 0.953 126 D CB 0.686 41.528 40.800 0.069 0.000 1.476 126 D HN -0.049 nan 8.370 nan 0.000 0.585 127 Y N 1.982 122.341 120.300 0.097 0.000 2.439 127 Y HA -0.048 4.502 4.550 0.000 0.000 0.292 127 Y C 2.122 178.128 175.900 0.176 0.000 1.130 127 Y CA 0.686 58.871 58.100 0.141 0.000 1.254 127 Y CB 0.186 38.698 38.460 0.087 0.000 1.000 127 Y HN 0.403 nan 8.280 nan 0.000 0.554 128 N N 0.296 119.144 118.700 0.247 0.000 2.188 128 N HA -0.142 4.598 4.740 0.000 0.000 0.184 128 N C 1.513 177.117 175.510 0.156 0.000 1.018 128 N CA 1.294 54.449 53.050 0.175 0.000 0.858 128 N CB -0.199 38.366 38.487 0.130 0.000 0.989 128 N HN 0.394 nan 8.380 nan 0.000 0.426 129 K N 0.097 120.593 120.400 0.160 0.000 2.155 129 K HA -0.077 4.243 4.320 0.000 0.000 0.203 129 K C 1.921 178.594 176.600 0.123 0.000 1.052 129 K CA 0.430 56.810 56.287 0.154 0.000 0.948 129 K CB -0.044 32.550 32.500 0.157 0.000 0.728 129 K HN 0.313 nan 8.250 nan 0.000 0.448 130 W N 2.708 123.977 121.300 -0.052 0.000 2.355 130 W HA -0.205 4.455 4.660 0.000 0.000 0.309 130 W C 1.868 178.367 176.519 -0.034 0.000 1.206 130 W CA 1.402 58.704 57.345 -0.071 0.000 1.284 130 W CB -0.203 29.203 29.460 -0.089 0.000 1.145 130 W HN 0.035 nan 8.180 nan 0.000 0.502 131 R N 0.628 121.175 120.500 0.079 0.000 2.094 131 R HA -0.221 4.119 4.340 0.000 0.000 0.239 131 R C 1.775 177.989 176.300 -0.144 0.000 1.137 131 R CA 2.517 58.586 56.100 -0.050 0.000 0.943 131 R CB -0.719 29.617 30.300 0.061 0.000 0.850 131 R HN 0.056 nan 8.270 nan 0.000 0.433 132 D N 0.731 121.106 120.400 -0.043 0.000 2.144 132 D HA -0.187 4.453 4.640 0.000 0.000 0.199 132 D C 1.946 178.169 176.300 -0.129 0.000 0.984 132 D CA 0.691 54.675 54.000 -0.026 0.000 0.834 132 D CB -0.273 40.600 40.800 0.121 0.000 0.955 132 D HN 0.284 nan 8.370 nan 0.000 0.465 133 L N 0.579 121.729 121.223 -0.121 0.000 1.989 133 L HA -0.196 4.144 4.340 0.000 0.000 0.211 133 L C 2.154 178.779 176.870 -0.409 0.000 1.071 133 L CA 1.084 55.793 54.840 -0.218 0.000 0.749 133 L CB -0.115 41.767 42.059 -0.295 0.000 0.890 133 L HN -0.006 nan 8.230 nan 0.000 0.431 134 I N -0.759 119.473 120.570 -0.563 0.000 2.142 134 I HA -0.236 3.934 4.170 0.000 0.000 0.240 134 I C 2.655 178.561 176.117 -0.352 0.000 1.078 134 I CA 1.157 62.089 61.300 -0.613 0.000 1.343 134 I CB -1.420 36.096 38.000 -0.807 0.000 1.046 134 I HN 0.086 nan 8.210 nan 0.000 0.405 135 V N 1.590 121.326 119.914 -0.296 0.000 2.282 135 V HA -0.315 3.805 4.120 0.000 0.000 0.249 135 V C 2.867 178.831 176.094 -0.218 0.000 1.057 135 V CA 2.010 64.186 62.300 -0.207 0.000 1.032 135 V CB -1.305 30.426 31.823 -0.153 0.000 0.645 135 V HN 0.481 nan 8.190 nan 0.000 0.447 136 A N -0.262 122.359 122.820 -0.332 0.000 1.865 136 A HA -0.192 4.128 4.320 0.000 0.000 0.217 136 A C 2.406 179.858 177.584 -0.219 0.000 1.191 136 A CA 2.360 54.147 52.037 -0.416 0.000 0.623 136 A CB -0.854 17.424 19.000 -1.203 0.000 0.826 136 A HN 0.331 nan 8.150 nan 0.000 0.444 137 V N -0.492 119.304 119.914 -0.197 0.000 2.343 137 V HA -0.220 3.900 4.120 0.000 0.000 0.247 137 V C 2.562 178.402 176.094 -0.423 0.000 1.051 137 V CA 2.031 64.209 62.300 -0.204 0.000 1.036 137 V CB -0.654 31.162 31.823 -0.012 0.000 0.654 137 V HN 0.376 nan 8.190 nan 0.000 0.451 138 V N -0.454 119.400 119.914 -0.101 0.000 2.453 138 V HA -0.174 3.946 4.120 0.000 0.000 0.247 138 V C 2.519 178.619 176.094 0.010 0.000 1.048 138 V CA 1.996 64.365 62.300 0.116 0.000 1.049 138 V CB -0.429 31.446 31.823 0.087 0.000 0.672 138 V HN 0.543 nan 8.190 nan 0.000 0.457 139 S N -0.534 115.111 115.700 -0.090 0.000 2.359 139 S HA -0.288 4.182 4.470 0.000 0.000 0.224 139 S C 1.993 176.513 174.600 -0.133 0.000 1.035 139 S CA 2.079 60.222 58.200 -0.095 0.000 1.018 139 S CB -0.487 62.655 63.200 -0.098 0.000 0.876 139 S HN 0.801 nan 8.310 nan 0.000 0.448 140 H N 1.162 120.013 119.070 -0.364 0.000 2.319 140 H HA -0.057 4.499 4.556 0.000 0.000 0.299 140 H C 1.730 176.877 175.328 -0.302 0.000 1.092 140 H CA 1.804 57.507 56.048 -0.576 0.000 1.302 140 H CB -0.789 28.087 29.762 -1.478 0.000 1.373 140 H HN 0.476 nan 8.280 nan 0.000 0.497 141 F N -0.051 119.705 119.950 -0.324 0.000 2.065 141 F HA -0.238 4.289 4.527 0.000 0.000 0.298 141 F C 2.687 178.383 175.800 -0.174 0.000 1.112 141 F CA 1.044 58.989 58.000 -0.092 0.000 1.212 141 F CB -0.326 38.797 39.000 0.206 0.000 0.975 141 F HN 0.163 nan 8.300 nan 0.000 0.476 142 I N 0.219 120.806 120.570 0.028 0.000 2.208 142 I HA -0.296 3.874 4.170 0.000 0.000 0.245 142 I C 2.126 178.166 176.117 -0.129 0.000 1.097 142 I CA 1.573 62.828 61.300 -0.074 0.000 1.363 142 I CB -0.509 37.453 38.000 -0.063 0.000 1.051 142 I HN 0.188 nan 8.210 nan 0.000 0.413 143 E N 0.153 120.251 120.200 -0.170 0.000 2.204 143 E HA -0.254 4.096 4.350 0.000 0.000 0.195 143 E C 2.216 178.665 176.600 -0.253 0.000 0.990 143 E CA 0.911 57.208 56.400 -0.171 0.000 0.821 143 E CB -0.130 29.497 29.700 -0.122 0.000 0.750 143 E HN 0.424 nan 8.360 nan 0.000 0.477 144 R N -0.381 119.849 120.500 -0.450 0.000 2.128 144 R HA -0.001 4.339 4.340 0.000 0.000 0.211 144 R C 1.126 177.025 176.300 -0.670 0.000 1.067 144 R CA 0.663 56.370 56.100 -0.655 0.000 1.010 144 R CB 0.273 29.914 30.300 -1.097 0.000 0.922 144 R HN 0.189 nan 8.270 nan 0.000 0.457 145 Y N -0.503 119.737 120.300 -0.099 0.000 2.444 145 Y HA 0.371 4.921 4.550 0.000 0.000 0.249 145 Y C 0.660 176.491 175.900 -0.115 0.000 1.134 145 Y CA 0.041 58.093 58.100 -0.079 0.000 1.261 145 Y CB 1.297 39.716 38.460 -0.068 0.000 1.143 145 Y HN 0.247 nan 8.280 nan 0.000 0.523 146 G N 1.026 109.799 108.800 -0.044 0.000 2.728 146 G HA2 -0.277 3.683 3.960 0.000 0.000 0.686 146 G HA3 -0.277 3.683 3.960 0.000 0.000 0.686 146 G C 0.234 175.080 174.900 -0.090 0.000 1.337 146 G CA -0.193 44.872 45.100 -0.058 0.000 0.861 146 G HN 0.210 nan 8.290 nan 0.000 0.597 147 I N 0.987 121.509 120.570 -0.081 0.000 2.264 147 I HA -0.088 4.082 4.170 0.000 0.000 0.248 147 I C 2.460 178.520 176.117 -0.095 0.000 1.111 147 I CA 2.458 63.706 61.300 -0.086 0.000 1.382 147 I CB -0.113 37.860 38.000 -0.044 0.000 1.060 147 I HN 0.672 nan 8.210 nan 0.000 0.418 148 E N -0.002 120.156 120.200 -0.069 0.000 2.153 148 E HA -0.266 4.084 4.350 0.000 0.000 0.194 148 E C 2.008 178.552 176.600 -0.095 0.000 0.988 148 E CA 1.188 57.550 56.400 -0.062 0.000 0.811 148 E CB -0.153 29.525 29.700 -0.037 0.000 0.746 148 E HN 0.575 nan 8.360 nan 0.000 0.466 149 E N 0.826 120.948 120.200 -0.129 0.000 2.028 149 E HA -0.093 4.257 4.350 0.000 0.000 0.190 149 E C 2.114 178.406 176.600 -0.514 0.000 0.984 149 E CA 0.930 57.219 56.400 -0.184 0.000 0.800 149 E CB -0.254 29.388 29.700 -0.097 0.000 0.758 149 E HN -0.009 nan 8.360 nan 0.000 0.448 150 V N 1.171 120.647 119.914 -0.729 0.000 2.490 150 V HA -0.209 3.911 4.120 0.000 0.000 0.250 150 V C 2.383 178.207 176.094 -0.451 0.000 1.061 150 V CA 2.026 63.625 62.300 -1.168 0.000 1.064 150 V CB -0.573 30.824 31.823 -0.710 0.000 0.670 150 V HN 0.226 nan 8.190 nan 0.000 0.461 151 R N 0.460 120.847 120.500 -0.190 0.000 2.193 151 R HA -0.130 4.210 4.340 0.000 0.000 0.229 151 R C 2.327 178.655 176.300 0.046 0.000 1.110 151 R CA 1.711 57.809 56.100 -0.003 0.000 0.988 151 R CB -0.450 29.842 30.300 -0.014 0.000 0.871 151 R HN 0.769 nan 8.270 nan 0.000 0.458 152 T N -2.797 111.769 114.554 0.019 0.000 3.088 152 T HA -0.022 4.328 4.350 0.000 0.000 0.259 152 T C 0.412 175.319 174.700 0.345 0.000 1.122 152 T CA -0.155 62.045 62.100 0.166 0.000 1.095 152 T CB 0.011 68.986 68.868 0.178 0.000 0.930 152 T HN 0.043 nan 8.240 nan 0.000 0.508 153 W N 1.152 122.453 121.300 0.002 0.000 2.086 153 W HA 0.692 5.352 4.660 0.000 0.000 0.355 153 W C 0.092 176.356 176.519 -0.424 0.000 1.313 153 W CA -2.086 55.127 57.345 -0.219 0.000 1.358 153 W CB -0.088 29.128 29.460 -0.406 0.000 1.166 153 W HN 0.079 nan 8.180 nan 0.000 0.630 154 L N 0.580 121.413 121.223 -0.651 0.000 2.323 154 L HA 0.578 4.918 4.340 0.000 0.000 0.265 154 L C -1.020 175.388 176.870 -0.769 0.000 1.012 154 L CA -0.750 53.645 54.840 -0.741 0.000 0.820 154 L CB 1.336 42.337 42.059 -1.762 0.000 1.334 154 L HN 0.046 nan 8.230 nan 0.000 0.427 155 F N 0.256 120.353 119.950 0.245 0.000 2.659 155 F HA 0.364 4.891 4.527 0.000 0.000 0.342 155 F C -0.106 176.064 175.800 0.616 0.000 1.168 155 F CA -0.515 57.697 58.000 0.354 0.000 1.003 155 F CB 1.544 40.781 39.000 0.395 0.000 1.267 155 F HN 0.353 nan 8.300 nan 0.000 0.463 156 E N 2.651 123.283 120.200 0.721 0.000 2.175 156 E HA 0.575 4.925 4.350 0.000 0.000 0.278 156 E C -1.310 175.659 176.600 0.616 0.000 0.969 156 E CA -0.662 56.161 56.400 0.704 0.000 0.796 156 E CB 1.710 31.761 29.700 0.584 0.000 1.104 156 E HN 0.392 nan 8.360 nan 0.000 0.395 157 V N 7.197 127.514 119.914 0.671 0.000 2.334 157 V HA 0.190 4.310 4.120 0.000 0.000 0.267 157 V C -0.092 176.469 176.094 0.778 0.000 1.040 157 V CA -0.248 62.523 62.300 0.784 0.000 0.866 157 V CB -0.541 31.738 31.823 0.760 0.000 1.019 157 V HN 0.771 nan 8.190 nan 0.000 0.468 158 W N 3.865 125.417 121.300 0.421 0.000 3.078 158 W HA -0.229 4.431 4.660 0.000 0.000 0.319 158 W C -0.609 175.968 176.519 0.097 0.000 0.167 158 W CA 0.334 57.830 57.345 0.251 0.000 0.459 158 W CB -0.074 29.493 29.460 0.178 0.000 2.859 158 W HN 0.724 nan 8.180 nan 0.000 0.416 159 N N 1.184 119.697 118.700 -0.311 0.000 2.410 159 N HA 0.530 5.270 4.740 0.000 0.000 0.287 159 N C -0.129 175.263 175.510 -0.198 0.000 1.044 159 N CA 0.604 53.527 53.050 -0.211 0.000 0.881 159 N CB 1.408 39.819 38.487 -0.128 0.000 1.405 159 N HN 1.243 nan 8.380 nan 0.000 0.490 160 A N 3.699 126.315 122.820 -0.341 0.000 2.610 160 A HA -0.120 4.200 4.320 0.000 0.000 0.299 160 A C -1.453 176.009 177.584 -0.204 0.000 1.487 160 A CA 0.486 52.298 52.037 -0.376 0.000 0.743 160 A CB -1.424 17.333 19.000 -0.406 0.000 1.070 160 A HN 0.734 nan 8.150 nan 0.000 0.439 161 P HA -0.202 nan 4.420 nan 0.000 0.221 161 P C 1.260 178.318 177.300 -0.403 0.000 1.145 161 P CA 1.500 64.395 63.100 -0.342 0.000 0.795 161 P CB -0.305 30.801 31.700 -0.991 0.000 0.775 162 N N -0.022 118.041 118.700 -1.062 0.000 2.512 162 N HA -0.071 4.669 4.740 0.000 0.000 0.183 162 N C 0.502 175.801 175.510 -0.351 0.000 1.073 162 N CA 0.464 52.823 53.050 -1.150 0.000 0.911 162 N CB -0.781 36.665 38.487 -1.736 0.000 0.964 162 N HN 0.219 nan 8.380 nan 0.000 0.447 163 L N 0.725 121.863 121.223 -0.142 0.000 2.325 163 L HA 0.251 4.591 4.340 0.000 0.000 0.279 163 L C 1.354 178.287 176.870 0.105 0.000 1.054 163 L CA -0.647 54.206 54.840 0.020 0.000 0.804 163 L CB 2.198 44.344 42.059 0.145 0.000 1.200 163 L HN -0.216 nan 8.230 nan 0.000 0.436 164 V N 1.819 121.753 119.914 0.034 0.000 2.667 164 V HA -0.194 3.926 4.120 0.000 0.000 0.252 164 V C 2.025 178.077 176.094 -0.069 0.000 1.065 164 V CA 1.308 63.612 62.300 0.006 0.000 1.083 164 V CB -0.599 31.206 31.823 -0.029 0.000 0.692 164 V HN 0.775 nan 8.190 nan 0.000 0.468 165 N N -0.247 118.349 118.700 -0.173 0.000 2.223 165 N HA -0.098 4.642 4.740 0.000 0.000 0.185 165 N C 1.575 176.714 175.510 -0.618 0.000 1.016 165 N CA 1.519 54.295 53.050 -0.457 0.000 0.863 165 N CB -0.069 38.011 38.487 -0.679 0.000 0.983 165 N HN 0.504 nan 8.380 nan 0.000 0.429 166 F N -1.901 117.998 119.950 -0.085 0.000 2.717 166 F HA 0.225 4.752 4.527 0.000 0.000 0.295 166 F C 0.690 176.803 175.800 0.521 0.000 1.117 166 F CA -0.121 57.887 58.000 0.014 0.000 1.361 166 F CB 0.673 39.717 39.000 0.072 0.000 1.112 166 F HN 0.013 nan 8.300 nan 0.000 0.594 167 W N 1.965 123.434 121.300 0.281 0.000 3.326 167 W HA 0.235 4.895 4.660 0.000 0.000 0.333 167 W C -0.902 175.663 176.519 0.077 0.000 1.108 167 W CA -1.359 56.144 57.345 0.263 0.000 1.245 167 W CB 0.919 30.543 29.460 0.273 0.000 1.331 167 W HN -0.450 nan 8.180 nan 0.000 0.464 168 K N 5.554 125.691 120.400 -0.438 0.000 2.476 168 K HA -0.173 4.147 4.320 0.000 0.000 0.273 168 K C 0.380 176.766 176.600 -0.358 0.000 1.056 168 K CA 1.757 57.794 56.287 -0.417 0.000 1.150 168 K CB 0.320 32.510 32.500 -0.516 0.000 0.838 168 K HN 0.597 nan 8.250 nan 0.000 0.486 169 D N 1.960 122.262 120.400 -0.163 0.000 3.059 169 D HA -0.266 4.374 4.640 0.000 0.000 0.213 169 D C 0.180 176.498 176.300 0.030 0.000 1.144 169 D CA 1.205 55.159 54.000 -0.076 0.000 0.975 169 D CB -1.434 39.307 40.800 -0.099 0.000 1.125 169 D HN 0.865 nan 8.370 nan 0.000 0.412 170 A N -0.178 122.704 122.820 0.104 0.000 2.596 170 A HA -0.314 4.006 4.320 0.000 0.000 0.300 170 A C 0.408 178.264 177.584 0.454 0.000 1.495 170 A CA 1.100 53.336 52.037 0.331 0.000 0.769 170 A CB -1.585 17.546 19.000 0.218 0.000 1.047 170 A HN 0.425 nan 8.150 nan 0.000 0.436 171 N N 0.111 118.996 118.700 0.308 0.000 2.400 171 N HA 0.105 4.845 4.740 0.000 0.000 0.267 171 N C 1.057 176.753 175.510 0.311 0.000 1.208 171 N CA 0.705 53.869 53.050 0.190 0.000 0.951 171 N CB 0.691 39.161 38.487 -0.028 0.000 1.227 171 N HN 0.707 nan 8.380 nan 0.000 0.488 172 K N 2.949 123.320 120.400 -0.049 0.000 2.026 172 K HA -0.186 4.134 4.320 0.000 0.000 0.208 172 K C 1.432 177.437 176.600 -0.992 0.000 1.048 172 K CA 1.346 57.134 56.287 -0.831 0.000 0.929 172 K CB 0.127 31.842 32.500 -1.309 0.000 0.713 172 K HN 0.328 nan 8.250 nan 0.000 0.439 173 Q N 0.770 120.219 119.800 -0.585 0.000 2.167 173 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 173 Q C 1.646 177.509 176.000 -0.229 0.000 0.970 173 Q CA 1.728 57.279 55.803 -0.419 0.000 0.855 173 Q CB 0.001 28.632 28.738 -0.177 0.000 0.911 173 Q HN 0.361 nan 8.270 nan 0.000 0.438 174 E N -1.479 118.687 120.200 -0.056 0.000 2.208 174 E HA -0.154 4.196 4.350 0.000 0.000 0.193 174 E C 1.483 178.241 176.600 0.263 0.000 0.988 174 E CA 0.777 57.249 56.400 0.121 0.000 0.828 174 E CB -0.282 29.522 29.700 0.174 0.000 0.763 174 E HN 0.518 nan 8.360 nan 0.000 0.478 175 Y N -0.381 119.998 120.300 0.132 0.000 2.286 175 Y HA -0.039 4.512 4.550 0.000 0.000 0.293 175 Y C 1.534 177.432 175.900 -0.003 0.000 1.124 175 Y CA 1.450 59.486 58.100 -0.108 0.000 1.178 175 Y CB -0.382 37.947 38.460 -0.220 0.000 1.010 175 Y HN 0.069 nan 8.280 nan 0.000 0.536 176 F N 0.619 120.316 119.950 -0.423 0.000 2.134 176 F HA -0.228 4.299 4.527 0.000 0.000 0.299 176 F C 2.634 178.108 175.800 -0.543 0.000 1.097 176 F CA 1.218 58.775 58.000 -0.739 0.000 1.264 176 F CB -0.318 37.757 39.000 -1.542 0.000 1.001 176 F HN -0.030 nan 8.300 nan 0.000 0.479 177 K N 1.014 121.295 120.400 -0.198 0.000 2.020 177 K HA -0.262 4.058 4.320 0.000 0.000 0.212 177 K C 2.092 178.587 176.600 -0.176 0.000 1.050 177 K CA 1.702 57.889 56.287 -0.166 0.000 0.929 177 K CB -0.507 31.799 32.500 -0.323 0.000 0.714 177 K HN 0.200 nan 8.250 nan 0.000 0.443 178 L N 0.526 121.659 121.223 -0.151 0.000 2.083 178 L HA -0.201 4.139 4.340 0.000 0.000 0.209 178 L C 2.283 179.128 176.870 -0.042 0.000 1.083 178 L CA 1.619 56.438 54.840 -0.034 0.000 0.752 178 L CB -0.548 41.377 42.059 -0.223 0.000 0.899 178 L HN 0.294 nan 8.230 nan 0.000 0.433 179 Y N 0.183 120.309 120.300 -0.290 0.000 2.184 179 Y HA -0.211 4.339 4.550 0.000 0.000 0.290 179 Y C 2.565 178.513 175.900 0.080 0.000 1.129 179 Y CA 2.017 60.038 58.100 -0.132 0.000 1.144 179 Y CB -0.257 38.097 38.460 -0.177 0.000 0.995 179 Y HN 0.388 nan 8.280 nan 0.000 0.513 180 E N -0.380 119.888 120.200 0.115 0.000 2.058 180 E HA -0.211 4.140 4.350 0.000 0.000 0.194 180 E C 2.129 178.716 176.600 -0.022 0.000 0.997 180 E CA 1.967 58.426 56.400 0.099 0.000 0.801 180 E CB -0.243 29.637 29.700 0.299 0.000 0.746 180 E HN 0.378 nan 8.360 nan 0.000 0.450 181 V N 0.631 120.564 119.914 0.032 0.000 2.343 181 V HA -0.267 3.853 4.120 0.000 0.000 0.247 181 V C 2.357 178.480 176.094 0.048 0.000 1.051 181 V CA 2.232 64.584 62.300 0.087 0.000 1.036 181 V CB -0.685 31.283 31.823 0.243 0.000 0.654 181 V HN 0.398 nan 8.190 nan 0.000 0.451 182 T N 0.146 114.725 114.554 0.042 0.000 2.770 182 T HA -0.052 4.298 4.350 0.000 0.000 0.263 182 T C 2.068 176.664 174.700 -0.173 0.000 1.039 182 T CA 1.406 63.489 62.100 -0.029 0.000 1.142 182 T CB -0.389 68.557 68.868 0.130 0.000 0.868 182 T HN 0.547 nan 8.240 nan 0.000 0.435 183 A N 1.834 124.465 122.820 -0.316 0.000 1.902 183 A HA -0.089 4.231 4.320 0.000 0.000 0.217 183 A C 2.381 179.865 177.584 -0.167 0.000 1.181 183 A CA 1.234 53.072 52.037 -0.331 0.000 0.623 183 A CB -0.429 18.162 19.000 -0.681 0.000 0.818 183 A HN 0.359 nan 8.150 nan 0.000 0.443 184 R N -0.761 119.657 120.500 -0.136 0.000 2.115 184 R HA 0.026 4.366 4.340 0.000 0.000 0.226 184 R C 2.461 178.708 176.300 -0.088 0.000 1.100 184 R CA 0.962 57.012 56.100 -0.084 0.000 0.980 184 R CB -0.352 29.916 30.300 -0.054 0.000 0.875 184 R HN 0.517 nan 8.270 nan 0.000 0.445 185 A N 0.763 123.519 122.820 -0.107 0.000 1.873 185 A HA -0.099 4.221 4.320 0.000 0.000 0.215 185 A C 2.326 179.819 177.584 -0.151 0.000 1.186 185 A CA 1.191 53.151 52.037 -0.128 0.000 0.616 185 A CB -0.577 18.320 19.000 -0.171 0.000 0.823 185 A HN 0.082 nan 8.150 nan 0.000 0.442 186 V N 0.579 120.389 119.914 -0.173 0.000 2.255 186 V HA -0.266 3.854 4.120 0.000 0.000 0.247 186 V C 2.544 178.550 176.094 -0.145 0.000 1.051 186 V CA 2.284 64.474 62.300 -0.184 0.000 1.018 186 V CB -0.579 31.139 31.823 -0.174 0.000 0.641 186 V HN 0.420 nan 8.190 nan 0.000 0.445 187 K N 0.629 120.966 120.400 -0.105 0.000 2.211 187 K HA -0.076 4.244 4.320 0.000 0.000 0.203 187 K C 2.416 178.971 176.600 -0.075 0.000 1.050 187 K CA 1.534 57.775 56.287 -0.076 0.000 0.945 187 K CB -0.656 31.812 32.500 -0.054 0.000 0.732 187 K HN 0.690 nan 8.250 nan 0.000 0.451 188 S N 0.122 115.775 115.700 -0.078 0.000 2.442 188 S HA -0.074 4.396 4.470 0.000 0.000 0.236 188 S C 2.007 176.565 174.600 -0.070 0.000 1.007 188 S CA 1.043 59.203 58.200 -0.067 0.000 0.965 188 S CB -0.305 62.856 63.200 -0.064 0.000 0.773 188 S HN -0.009 nan 8.310 nan 0.000 0.504 189 V N 0.721 120.584 119.914 -0.085 0.000 2.492 189 V HA 0.285 4.405 4.120 0.000 0.000 0.241 189 V C 0.483 176.535 176.094 -0.071 0.000 1.041 189 V CA 1.036 63.288 62.300 -0.080 0.000 1.057 189 V CB -0.584 31.182 31.823 -0.094 0.000 0.711 189 V HN 0.567 nan 8.190 nan 0.000 0.468 190 D N -1.091 119.263 120.400 -0.076 0.000 2.931 190 D HA 0.297 4.937 4.640 0.000 0.000 0.215 190 D C -2.337 173.926 176.300 -0.061 0.000 1.297 190 D CA -1.103 52.861 54.000 -0.061 0.000 0.892 190 D CB 2.461 43.240 40.800 -0.034 0.000 1.642 190 D HN -0.084 nan 8.370 nan 0.000 0.560 191 P HA -0.125 nan 4.420 nan 0.000 0.226 191 P C 0.828 178.087 177.300 -0.068 0.000 1.153 191 P CA 0.759 63.798 63.100 -0.102 0.000 0.777 191 P CB 0.230 31.835 31.700 -0.159 0.000 0.794 192 H N -0.294 118.784 119.070 0.014 0.000 2.529 192 H HA 0.140 4.696 4.556 0.000 0.000 0.277 192 H C 0.953 176.326 175.328 0.074 0.000 0.999 192 H CA 0.164 56.237 56.048 0.041 0.000 1.256 192 H CB -0.544 29.237 29.762 0.032 0.000 1.402 192 H HN 0.173 nan 8.280 nan 0.000 0.566 193 L N 2.741 124.056 121.223 0.154 0.000 2.500 193 L HA -0.008 4.332 4.340 0.000 0.000 0.272 193 L C 0.383 177.394 176.870 0.234 0.000 1.149 193 L CA -0.037 54.891 54.840 0.147 0.000 0.897 193 L CB 0.368 42.342 42.059 -0.141 0.000 1.178 193 L HN -0.078 nan 8.230 nan 0.000 0.473 194 Q N 3.679 123.724 119.800 0.407 0.000 2.324 194 Q HA 0.232 4.572 4.340 0.000 0.000 0.257 194 Q C -0.256 176.106 176.000 0.603 0.000 1.080 194 Q CA 0.062 56.130 55.803 0.441 0.000 0.907 194 Q CB 1.755 30.731 28.738 0.396 0.000 1.274 194 Q HN 0.443 nan 8.270 nan 0.000 0.434 195 V N 1.572 121.705 119.914 0.365 0.000 2.769 195 V HA 0.959 5.079 4.120 0.000 0.000 0.312 195 V C -0.175 175.833 176.094 -0.145 0.000 1.058 195 V CA -0.244 62.228 62.300 0.287 0.000 0.952 195 V CB 2.078 34.027 31.823 0.209 0.000 1.019 195 V HN 0.861 nan 8.190 nan 0.000 0.445 196 G N 2.225 110.886 108.800 -0.231 0.000 2.579 196 G HA2 0.694 4.654 3.960 0.000 0.000 0.292 196 G HA3 0.694 4.654 3.960 0.000 0.000 0.292 196 G C -0.700 174.160 174.900 -0.065 0.000 1.484 196 G CA 0.132 44.769 45.100 -0.771 0.000 0.813 196 G HN 1.330 nan 8.290 nan 0.000 0.515 197 G N -0.895 107.780 108.800 -0.208 0.000 2.871 197 G HA2 0.792 4.752 3.960 0.000 0.000 0.282 197 G HA3 0.792 4.752 3.960 0.000 0.000 0.282 197 G C -2.514 172.062 174.900 -0.541 0.000 1.212 197 G CA -0.409 44.508 45.100 -0.306 0.000 0.812 197 G HN 0.502 nan 8.290 nan 0.000 0.547 198 P HA 0.243 nan 4.420 nan 0.000 0.256 198 P C 0.825 177.884 177.300 -0.400 0.000 1.384 198 P CA 1.003 63.735 63.100 -0.612 0.000 0.879 198 P CB 0.655 32.061 31.700 -0.489 0.000 1.403 199 A N 0.502 123.154 122.820 -0.280 0.000 2.790 199 A HA -0.221 4.099 4.320 0.000 0.000 0.277 199 A C 0.644 177.808 177.584 -0.700 0.000 1.435 199 A CA 0.834 52.639 52.037 -0.386 0.000 0.877 199 A CB -2.671 16.203 19.000 -0.210 0.000 1.007 199 A HN 0.570 nan 8.150 nan 0.000 0.613 200 I N -3.025 117.207 120.570 -0.563 0.000 2.634 200 I HA 0.444 4.614 4.170 0.000 0.000 0.284 200 I C 1.164 176.955 176.117 -0.545 0.000 1.124 200 I CA -0.814 60.139 61.300 -0.579 0.000 1.417 200 I CB 0.600 38.314 38.000 -0.476 0.000 1.396 200 I HN 0.327 nan 8.210 nan 0.000 0.571 201 C N 4.740 123.791 119.300 -0.415 0.000 2.705 201 C HA 0.469 4.929 4.460 0.000 0.000 0.348 201 C C 1.420 176.347 174.990 -0.105 0.000 1.386 201 C CA 0.393 59.328 59.018 -0.138 0.000 2.361 201 C CB 0.308 28.013 27.740 -0.058 0.000 2.486 201 C HN 1.048 nan 8.230 nan 0.000 0.728 202 G N -0.594 108.218 108.800 0.020 0.000 2.616 202 G HA2 0.467 4.427 3.960 0.000 0.000 0.268 202 G HA3 0.467 4.427 3.960 0.000 0.000 0.268 202 G C 0.863 175.762 174.900 -0.001 0.000 1.213 202 G CA 0.461 45.580 45.100 0.032 0.000 0.926 202 G HN 1.960 nan 8.290 nan 0.000 0.523 203 G N -1.986 106.829 108.800 0.025 0.000 2.179 203 G HA2 -0.004 3.956 3.960 0.000 0.000 0.220 203 G HA3 -0.004 3.956 3.960 0.000 0.000 0.220 203 G C 0.568 175.487 174.900 0.032 0.000 0.990 203 G CA 0.937 46.054 45.100 0.028 0.000 0.646 203 G HN 2.064 nan 8.290 nan 0.000 0.517 204 S N -0.312 115.405 115.700 0.029 0.000 2.584 204 S HA 0.339 4.809 4.470 0.000 0.000 0.189 204 S C 0.231 174.928 174.600 0.162 0.000 0.869 204 S CA 0.615 58.862 58.200 0.078 0.000 1.097 204 S CB 0.070 63.239 63.200 -0.051 0.000 1.677 204 S HN 0.059 nan 8.310 nan 0.000 0.460 205 D N 2.190 122.679 120.400 0.148 0.000 2.355 205 D HA -0.036 4.604 4.640 0.000 0.000 0.218 205 D C 2.125 178.556 176.300 0.218 0.000 1.004 205 D CA 0.546 54.644 54.000 0.162 0.000 0.880 205 D CB 0.210 41.077 40.800 0.112 0.000 0.911 205 D HN 0.839 nan 8.370 nan 0.000 0.528 206 E N 0.048 120.388 120.200 0.234 0.000 2.267 206 E HA -0.214 4.136 4.350 0.000 0.000 0.197 206 E C 1.610 178.382 176.600 0.287 0.000 0.998 206 E CA 0.594 57.127 56.400 0.221 0.000 0.830 206 E CB -0.799 29.005 29.700 0.173 0.000 0.751 206 E HN 0.362 nan 8.360 nan 0.000 0.491 207 W N 1.143 122.522 121.300 0.131 0.000 2.342 207 W HA -0.001 4.659 4.660 0.000 0.000 0.297 207 W C 2.312 178.973 176.519 0.237 0.000 1.213 207 W CA 0.918 58.377 57.345 0.190 0.000 1.251 207 W CB -0.427 29.082 29.460 0.082 0.000 1.136 207 W HN 0.039 nan 8.180 nan 0.000 0.526 208 I N -0.642 120.156 120.570 0.380 0.000 2.133 208 I HA -0.324 3.846 4.170 0.000 0.000 0.238 208 I C 2.415 178.705 176.117 0.289 0.000 1.074 208 I CA 1.838 63.321 61.300 0.305 0.000 1.342 208 I CB -1.138 36.981 38.000 0.200 0.000 1.053 208 I HN -0.191 nan 8.210 nan 0.000 0.404 209 T N 0.294 114.982 114.554 0.223 0.000 2.653 209 T HA -0.250 4.100 4.350 0.000 0.000 0.268 209 T C 1.518 176.330 174.700 0.188 0.000 1.035 209 T CA 2.020 64.229 62.100 0.182 0.000 1.154 209 T CB -0.379 68.579 68.868 0.151 0.000 0.862 209 T HN 0.322 nan 8.240 nan 0.000 0.441 210 D N 0.048 120.572 120.400 0.207 0.000 2.123 210 D HA 0.013 4.653 4.640 0.000 0.000 0.200 210 D C 1.698 178.012 176.300 0.023 0.000 0.976 210 D CA 0.490 54.606 54.000 0.193 0.000 0.831 210 D CB -0.515 40.444 40.800 0.265 0.000 0.974 210 D HN 0.356 nan 8.370 nan 0.000 0.469 211 F N 1.545 121.421 119.950 -0.124 0.000 2.095 211 F HA -0.131 4.396 4.527 0.000 0.000 0.298 211 F C 1.970 177.588 175.800 -0.305 0.000 1.104 211 F CA 1.252 58.949 58.000 -0.505 0.000 1.232 211 F CB -0.343 38.614 39.000 -0.071 0.000 0.987 211 F HN -0.112 nan 8.300 nan 0.000 0.475 212 L N -0.760 120.308 121.223 -0.259 0.000 2.156 212 L HA -0.197 4.143 4.340 0.000 0.000 0.208 212 L C 2.656 179.496 176.870 -0.051 0.000 1.095 212 L CA 1.245 55.942 54.840 -0.239 0.000 0.770 212 L CB -1.114 40.970 42.059 0.042 0.000 0.914 212 L HN 0.277 nan 8.230 nan 0.000 0.439 213 H N 0.130 119.165 119.070 -0.058 0.000 2.353 213 H HA -0.239 4.317 4.556 0.000 0.000 0.300 213 H C 2.171 177.448 175.328 -0.086 0.000 1.090 213 H CA 1.904 57.934 56.048 -0.031 0.000 1.327 213 H CB -0.138 29.625 29.762 0.002 0.000 1.383 213 H HN 0.282 nan 8.280 nan 0.000 0.508 214 F N 0.981 120.819 119.950 -0.186 0.000 2.095 214 F HA -0.260 4.267 4.527 0.000 0.000 0.298 214 F C 2.699 178.339 175.800 -0.268 0.000 1.104 214 F CA 1.817 59.641 58.000 -0.294 0.000 1.232 214 F CB -0.846 37.677 39.000 -0.795 0.000 0.987 214 F HN 0.196 nan 8.300 nan 0.000 0.475 215 C N 0.311 119.402 119.300 -0.348 0.000 2.440 215 C HA 0.010 4.470 4.460 0.000 0.000 0.278 215 C C 3.151 178.121 174.990 -0.033 0.000 1.295 215 C CA 0.919 59.755 59.018 -0.304 0.000 1.738 215 C CB -1.786 25.619 27.740 -0.558 0.000 1.987 215 C HN 0.650 nan 8.230 nan 0.000 0.492 216 A N 0.368 123.240 122.820 0.086 0.000 1.877 216 A HA -0.219 4.101 4.320 0.000 0.000 0.216 216 A C 2.098 179.556 177.584 -0.210 0.000 1.186 216 A CA 1.733 53.717 52.037 -0.089 0.000 0.620 216 A CB -0.663 18.153 19.000 -0.307 0.000 0.822 216 A HN 0.669 nan 8.150 nan 0.000 0.443 217 E N -0.743 119.294 120.200 -0.272 0.000 2.077 217 E HA -0.141 4.209 4.350 0.000 0.000 0.193 217 E C 1.648 178.111 176.600 -0.229 0.000 0.989 217 E CA 0.967 57.233 56.400 -0.223 0.000 0.800 217 E CB -0.016 29.608 29.700 -0.127 0.000 0.746 217 E HN 0.505 nan 8.360 nan 0.000 0.452 218 R N -0.326 119.969 120.500 -0.342 0.000 2.468 218 R HA 0.230 4.570 4.340 0.000 0.000 0.280 218 R C -0.072 176.096 176.300 -0.220 0.000 0.963 218 R CA -0.205 55.698 56.100 -0.327 0.000 1.083 218 R CB 0.449 30.415 30.300 -0.556 0.000 1.200 218 R HN 0.013 nan 8.270 nan 0.000 0.541 219 R N 0.998 121.404 120.500 -0.157 0.000 3.322 219 R HA -0.141 4.199 4.340 0.000 0.000 0.253 219 R C -0.874 175.397 176.300 -0.049 0.000 0.987 219 R CA 0.243 56.303 56.100 -0.066 0.000 0.666 219 R CB -1.364 28.896 30.300 -0.066 0.000 1.072 219 R HN -0.011 nan 8.270 nan 0.000 0.447 220 V N 2.358 122.231 119.914 -0.068 0.000 2.461 220 V HA 0.238 4.358 4.120 0.000 0.000 0.275 220 V C -1.302 174.801 176.094 0.016 0.000 1.047 220 V CA -1.288 60.995 62.300 -0.029 0.000 0.955 220 V CB 1.363 33.184 31.823 -0.003 0.000 0.988 220 V HN 0.187 nan 8.190 nan 0.000 0.471 221 P HA 0.196 nan 4.420 nan 0.000 0.271 221 P C -0.932 176.400 177.300 0.054 0.000 1.226 221 P CA 0.132 63.254 63.100 0.036 0.000 0.765 221 P CB 1.073 32.787 31.700 0.023 0.000 0.835 222 V N 3.585 123.467 119.914 -0.053 0.000 2.623 222 V HA 0.223 4.343 4.120 0.000 0.000 0.304 222 V C 0.376 176.433 176.094 -0.061 0.000 1.054 222 V CA -0.323 61.926 62.300 -0.084 0.000 0.882 222 V CB 2.123 33.702 31.823 -0.408 0.000 1.002 222 V HN 0.446 nan 8.190 nan 0.000 0.424 223 D N 2.911 123.321 120.400 0.017 0.000 2.417 223 D HA 0.240 4.880 4.640 0.000 0.000 0.207 223 D C -0.131 176.335 176.300 0.278 0.000 1.075 223 D CA 0.895 54.987 54.000 0.155 0.000 0.851 223 D CB 1.213 42.162 40.800 0.248 0.000 0.976 223 D HN 0.536 nan 8.370 nan 0.000 0.505 224 F N -1.532 118.513 119.950 0.158 0.000 2.744 224 F HA 0.495 5.022 4.527 0.000 0.000 0.311 224 F C -1.591 174.298 175.800 0.149 0.000 1.144 224 F CA -1.393 56.680 58.000 0.123 0.000 0.938 224 F CB 0.783 39.893 39.000 0.183 0.000 1.292 224 F HN -0.389 nan 8.300 nan 0.000 0.444 225 V N 2.265 122.372 119.914 0.321 0.000 2.532 225 V HA 0.766 4.886 4.120 0.000 0.000 0.295 225 V C -0.291 176.017 176.094 0.357 0.000 1.041 225 V CA 0.029 62.468 62.300 0.231 0.000 0.926 225 V CB 1.709 33.617 31.823 0.142 0.000 0.992 225 V HN 1.071 nan 8.190 nan 0.000 0.457 226 S N 5.902 121.744 115.700 0.236 0.000 2.548 226 S HA 0.878 5.348 4.470 0.000 0.000 0.286 226 S C -0.892 173.702 174.600 -0.010 0.000 1.098 226 S CA -0.843 57.486 58.200 0.215 0.000 0.930 226 S CB 2.438 65.876 63.200 0.397 0.000 1.070 226 S HN 0.793 nan 8.310 nan 0.000 0.480 227 R N 1.047 121.523 120.500 -0.039 0.000 2.634 227 R HA 0.307 4.647 4.340 0.000 0.000 0.263 227 R C -1.714 174.594 176.300 0.013 0.000 1.060 227 R CA -0.484 55.549 56.100 -0.112 0.000 0.898 227 R CB 1.166 31.437 30.300 -0.049 0.000 1.253 227 R HN 0.898 nan 8.270 nan 0.000 0.461 228 H N 0.476 119.489 119.070 -0.096 0.000 2.488 228 H HA 0.675 5.231 4.556 0.000 0.000 0.347 228 H C -0.504 174.819 175.328 -0.009 0.000 1.174 228 H CA -0.561 55.431 56.048 -0.093 0.000 1.307 228 H CB 1.868 31.589 29.762 -0.070 0.000 1.517 228 H HN 0.654 nan 8.280 nan 0.000 0.554 229 A N 2.624 125.481 122.820 0.061 0.000 2.476 229 A HA 0.552 4.872 4.320 0.000 0.000 0.280 229 A C -1.649 175.845 177.584 -0.150 0.000 1.081 229 A CA -0.523 51.584 52.037 0.117 0.000 0.753 229 A CB 0.420 19.642 19.000 0.371 0.000 1.248 229 A HN 0.539 nan 8.150 nan 0.000 0.424 230 Y N 0.151 120.578 120.300 0.212 0.000 2.633 230 Y HA 0.620 5.171 4.550 0.000 0.000 0.339 230 Y C 1.364 177.373 175.900 0.183 0.000 1.045 230 Y CA 0.037 58.265 58.100 0.215 0.000 1.098 230 Y CB 2.558 41.193 38.460 0.291 0.000 1.296 230 Y HN 0.617 nan 8.280 nan 0.000 0.494 231 T N -3.668 111.080 114.554 0.323 0.000 3.170 231 T HA 0.161 4.511 4.350 0.000 0.000 0.288 231 T C -0.127 174.676 174.700 0.171 0.000 0.992 231 T CA -0.269 61.963 62.100 0.221 0.000 0.909 231 T CB -0.384 68.624 68.868 0.234 0.000 1.133 231 T HN 0.454 nan 8.240 nan 0.000 0.530 232 S N 1.163 116.968 115.700 0.174 0.000 2.499 232 S HA 0.564 5.034 4.470 0.000 0.000 0.279 232 S C -0.146 174.519 174.600 0.108 0.000 1.219 232 S CA -0.894 57.336 58.200 0.050 0.000 1.062 232 S CB 1.433 64.547 63.200 -0.143 0.000 0.978 232 S HN 0.324 nan 8.310 nan 0.000 0.489 233 K N 1.522 121.974 120.400 0.086 0.000 2.149 233 K HA 0.505 4.825 4.320 0.000 0.000 0.245 233 K C 0.644 177.310 176.600 0.109 0.000 1.024 233 K CA -0.208 56.153 56.287 0.123 0.000 0.899 233 K CB 0.315 32.870 32.500 0.091 0.000 1.038 233 K HN 0.860 nan 8.250 nan 0.000 0.496 234 A N 2.515 125.437 122.820 0.169 0.000 2.520 234 A HA 0.130 4.450 4.320 0.000 0.000 0.235 234 A C -2.118 175.503 177.584 0.062 0.000 1.065 234 A CA -0.963 51.170 52.037 0.159 0.000 0.764 234 A CB -0.663 18.419 19.000 0.137 0.000 1.002 234 A HN 0.387 nan 8.150 nan 0.000 0.502 235 P HA 0.026 nan 4.420 nan 0.000 0.260 235 P C -0.074 177.202 177.300 -0.039 0.000 1.172 235 P CA 0.809 63.833 63.100 -0.128 0.000 0.760 235 P CB 0.070 31.521 31.700 -0.415 0.000 0.773 236 H N 0.922 119.984 119.070 -0.012 0.000 2.595 236 H HA 0.333 4.889 4.556 0.000 0.000 0.265 236 H C 0.477 175.822 175.328 0.028 0.000 0.953 236 H CA 0.090 56.141 56.048 0.004 0.000 1.197 236 H CB 0.548 30.317 29.762 0.012 0.000 1.438 236 H HN 0.137 nan 8.280 nan 0.000 0.531 237 K N 1.205 121.427 120.400 -0.296 0.000 2.535 237 K HA 0.304 4.624 4.320 0.000 0.000 0.250 237 K C -1.450 175.157 176.600 0.011 0.000 0.948 237 K CA -0.644 55.596 56.287 -0.078 0.000 0.796 237 K CB 2.007 34.483 32.500 -0.040 0.000 1.216 237 K HN 0.145 nan 8.250 nan 0.000 0.432 238 K N 2.248 122.674 120.400 0.043 0.000 2.274 238 K HA 0.254 4.574 4.320 0.000 0.000 0.262 238 K C 0.219 176.904 176.600 0.141 0.000 0.961 238 K CA -0.576 55.765 56.287 0.089 0.000 0.833 238 K CB 1.919 34.449 32.500 0.051 0.000 1.102 238 K HN 0.738 nan 8.250 nan 0.000 0.436 239 T N -1.213 113.423 114.554 0.136 0.000 2.880 239 T HA 0.216 4.566 4.350 0.000 0.000 0.279 239 T C 1.220 175.943 174.700 0.038 0.000 0.990 239 T CA -0.668 61.485 62.100 0.088 0.000 0.938 239 T CB 0.212 69.083 68.868 0.005 0.000 1.206 239 T HN 0.513 nan 8.240 nan 0.000 0.573 240 F N 0.124 120.082 119.950 0.013 0.000 2.546 240 F HA 0.206 4.733 4.527 0.000 0.000 0.298 240 F C 1.564 177.327 175.800 -0.062 0.000 1.120 240 F CA 0.837 58.834 58.000 -0.005 0.000 1.456 240 F CB -0.551 38.441 39.000 -0.013 0.000 1.088 240 F HN 0.805 nan 8.300 nan 0.000 0.572 241 E N -1.412 118.269 120.200 -0.865 0.000 2.676 241 E HA 0.178 4.528 4.350 0.000 0.000 0.225 241 E C -0.680 175.562 176.600 -0.597 0.000 0.944 241 E CA -0.351 55.553 56.400 -0.826 0.000 1.156 241 E CB -0.201 28.717 29.700 -1.304 0.000 1.117 241 E HN 0.503 nan 8.360 nan 0.000 0.523 242 Y N -0.087 120.026 120.300 -0.311 0.000 2.545 242 Y HA 0.449 4.999 4.550 0.000 0.000 0.348 242 Y C -0.884 174.939 175.900 -0.128 0.000 1.002 242 Y CA -1.342 56.546 58.100 -0.354 0.000 1.039 242 Y CB 2.017 40.088 38.460 -0.648 0.000 1.271 242 Y HN -0.079 nan 8.280 nan 0.000 0.467 243 Y N 1.835 122.005 120.300 -0.217 0.000 2.328 243 Y HA 0.361 4.911 4.550 0.000 0.000 0.337 243 Y C -0.991 174.700 175.900 -0.349 0.000 0.966 243 Y CA -1.140 56.832 58.100 -0.214 0.000 1.136 243 Y CB 1.393 39.777 38.460 -0.126 0.000 1.170 243 Y HN 0.515 nan 8.280 nan 0.000 0.470 244 Y N 2.542 122.788 120.300 -0.090 0.000 2.361 244 Y HA 0.399 4.949 4.550 -0.000 0.000 0.332 244 Y C -0.169 175.542 175.900 -0.316 0.000 1.101 244 Y CA -0.627 57.330 58.100 -0.239 0.000 1.137 244 Y CB 1.684 39.940 38.460 -0.339 0.000 1.207 244 Y HN 0.474 nan 8.280 nan 0.000 0.463 245 Q N 1.936 121.792 119.800 0.093 0.000 2.340 245 Q HA 0.293 4.633 4.340 0.000 0.000 0.276 245 Q C -1.366 174.759 176.000 0.208 0.000 1.048 245 Q CA -1.077 54.824 55.803 0.162 0.000 0.832 245 Q CB 2.901 31.606 28.738 -0.056 0.000 1.373 245 Q HN 0.609 nan 8.270 nan 0.000 0.409 246 E N 1.636 121.943 120.200 0.179 0.000 2.349 246 E HA 0.441 4.791 4.350 0.000 0.000 0.265 246 E C -0.767 175.855 176.600 0.036 0.000 1.064 246 E CA -0.321 56.108 56.400 0.047 0.000 0.886 246 E CB 1.155 30.828 29.700 -0.044 0.000 1.036 246 E HN 0.324 nan 8.360 nan 0.000 0.413 247 L N 2.010 123.255 121.223 0.038 0.000 2.365 247 L HA 0.304 4.644 4.340 0.000 0.000 0.273 247 L C 0.170 177.107 176.870 0.111 0.000 1.000 247 L CA -0.961 53.913 54.840 0.058 0.000 0.819 247 L CB 1.718 43.797 42.059 0.033 0.000 1.284 247 L HN 0.341 nan 8.230 nan 0.000 0.418 248 E N 3.459 123.742 120.200 0.138 0.000 2.374 248 E HA 0.253 4.603 4.350 0.000 0.000 0.260 248 E C -2.239 174.502 176.600 0.236 0.000 1.101 248 E CA -1.584 54.904 56.400 0.146 0.000 0.907 248 E CB 0.516 30.290 29.700 0.124 0.000 1.014 248 E HN 0.280 nan 8.360 nan 0.000 0.427 249 P HA 0.051 nan 4.420 nan 0.000 0.271 249 P C -2.134 175.155 177.300 -0.020 0.000 1.233 249 P CA -1.107 62.029 63.100 0.059 0.000 0.789 249 P CB 0.078 31.775 31.700 -0.005 0.000 0.951 250 P HA -0.121 nan 4.420 nan 0.000 0.222 250 P C 1.515 178.693 177.300 -0.203 0.000 1.147 250 P CA 1.224 64.084 63.100 -0.401 0.000 0.790 250 P CB -0.102 31.149 31.700 -0.749 0.000 0.780 251 E N 0.202 120.310 120.200 -0.153 0.000 2.130 251 E HA -0.237 4.113 4.350 0.000 0.000 0.196 251 E C 1.777 178.296 176.600 -0.135 0.000 0.998 251 E CA 1.083 57.406 56.400 -0.128 0.000 0.806 251 E CB -0.691 28.962 29.700 -0.078 0.000 0.738 251 E HN 0.334 nan 8.360 nan 0.000 0.459 252 D N 0.135 120.488 120.400 -0.078 0.000 2.123 252 D HA -0.188 4.452 4.640 0.000 0.000 0.196 252 D C 2.095 178.336 176.300 -0.098 0.000 0.992 252 D CA 1.029 55.000 54.000 -0.049 0.000 0.833 252 D CB -0.036 40.779 40.800 0.026 0.000 0.954 252 D HN 0.206 nan 8.370 nan 0.000 0.455 253 M N 0.100 119.620 119.600 -0.133 0.000 2.132 253 M HA -0.136 4.344 4.480 0.000 0.000 0.263 253 M C 2.272 178.155 176.300 -0.694 0.000 1.065 253 M CA 1.038 56.152 55.300 -0.310 0.000 1.122 253 M CB 0.061 32.494 32.600 -0.278 0.000 1.365 253 M HN 0.021 nan 8.290 nan 0.000 0.411 254 L N -0.304 120.547 121.223 -0.620 0.000 2.201 254 L HA -0.168 4.172 4.340 0.000 0.000 0.212 254 L C 2.231 178.801 176.870 -0.501 0.000 1.105 254 L CA 0.837 55.274 54.840 -0.673 0.000 0.775 254 L CB -0.537 41.281 42.059 -0.401 0.000 0.913 254 L HN 0.287 nan 8.230 nan 0.000 0.440 255 E N 0.158 120.164 120.200 -0.325 0.000 2.107 255 E HA -0.187 4.163 4.350 0.000 0.000 0.191 255 E C 2.187 178.706 176.600 -0.135 0.000 0.982 255 E CA 1.037 57.303 56.400 -0.223 0.000 0.809 255 E CB 0.058 29.678 29.700 -0.132 0.000 0.756 255 E HN 0.386 nan 8.360 nan 0.000 0.459 256 Q N -0.899 118.847 119.800 -0.090 0.000 2.061 256 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 256 Q C 1.777 177.882 176.000 0.174 0.000 0.984 256 Q CA 1.529 57.362 55.803 0.049 0.000 0.846 256 Q CB -0.218 28.578 28.738 0.097 0.000 0.902 256 Q HN 0.302 nan 8.270 nan 0.000 0.421 257 F N 0.974 120.831 119.950 -0.155 0.000 2.075 257 F HA -0.168 4.359 4.527 0.000 0.000 0.297 257 F C 2.319 178.029 175.800 -0.149 0.000 1.113 257 F CA 1.303 59.218 58.000 -0.142 0.000 1.218 257 F CB -0.899 37.996 39.000 -0.175 0.000 0.984 257 F HN 0.035 nan 8.300 nan 0.000 0.472 258 K N -0.479 119.818 120.400 -0.172 0.000 2.063 258 K HA -0.172 4.148 4.320 0.000 0.000 0.208 258 K C 2.158 178.741 176.600 -0.028 0.000 1.048 258 K CA 1.895 58.034 56.287 -0.248 0.000 0.928 258 K CB -0.378 31.801 32.500 -0.535 0.000 0.713 258 K HN 0.117 nan 8.250 nan 0.000 0.442 259 T N -0.190 114.350 114.554 -0.024 0.000 2.904 259 T HA -0.029 4.321 4.350 0.000 0.000 0.267 259 T C 1.572 176.302 174.700 0.049 0.000 1.059 259 T CA 1.059 63.169 62.100 0.016 0.000 1.137 259 T CB 0.102 68.978 68.868 0.012 0.000 0.879 259 T HN 0.034 nan 8.240 nan 0.000 0.467 260 V N 1.292 121.243 119.914 0.062 0.000 2.488 260 V HA 0.002 4.122 4.120 0.000 0.000 0.246 260 V C 2.533 178.667 176.094 0.068 0.000 1.046 260 V CA 1.281 63.623 62.300 0.069 0.000 1.053 260 V CB -0.466 31.395 31.823 0.064 0.000 0.679 260 V HN 0.257 nan 8.190 nan 0.000 0.458 261 R N 1.663 122.206 120.500 0.072 0.000 2.105 261 R HA -0.130 4.210 4.340 0.000 0.000 0.239 261 R C 2.031 178.377 176.300 0.078 0.000 1.135 261 R CA 2.037 58.186 56.100 0.081 0.000 0.967 261 R CB -0.825 29.550 30.300 0.125 0.000 0.861 261 R HN 0.440 nan 8.270 nan 0.000 0.442 262 A N 0.153 123.018 122.820 0.074 0.000 1.929 262 A HA 0.023 4.343 4.320 0.000 0.000 0.216 262 A C 2.215 179.834 177.584 0.060 0.000 1.176 262 A CA 1.103 53.178 52.037 0.064 0.000 0.628 262 A CB -0.421 18.613 19.000 0.057 0.000 0.816 262 A HN 0.347 nan 8.150 nan 0.000 0.444 263 L N -0.561 120.703 121.223 0.067 0.000 2.131 263 L HA -0.162 4.178 4.340 0.000 0.000 0.210 263 L C 2.333 179.251 176.870 0.080 0.000 1.092 263 L CA 1.079 55.965 54.840 0.077 0.000 0.759 263 L CB -0.489 41.625 42.059 0.091 0.000 0.903 263 L HN 0.377 nan 8.230 nan 0.000 0.435 264 I N -0.647 119.970 120.570 0.078 0.000 2.353 264 I HA -0.226 3.944 4.170 0.000 0.000 0.248 264 I C 2.616 178.763 176.117 0.048 0.000 1.119 264 I CA 1.070 62.417 61.300 0.079 0.000 1.417 264 I CB -0.225 37.821 38.000 0.077 0.000 1.078 264 I HN 0.162 nan 8.210 nan 0.000 0.421 265 R N 0.319 120.839 120.500 0.034 0.000 2.148 265 R HA -0.111 4.229 4.340 0.000 0.000 0.223 265 R C 2.107 178.401 176.300 -0.011 0.000 1.088 265 R CA 0.849 56.948 56.100 -0.002 0.000 0.985 265 R CB -0.196 30.114 30.300 0.017 0.000 0.880 265 R HN 0.463 nan 8.270 nan 0.000 0.451 266 Q N 0.550 120.360 119.800 0.017 0.000 2.369 266 Q HA -0.033 4.307 4.340 0.000 0.000 0.206 266 Q C 0.769 176.776 176.000 0.012 0.000 0.963 266 Q CA 0.778 56.591 55.803 0.017 0.000 0.894 266 Q CB 0.294 29.054 28.738 0.037 0.000 0.965 266 Q HN 0.230 nan 8.270 nan 0.000 0.475 267 S N -0.360 115.353 115.700 0.023 0.000 2.713 267 S HA 0.233 4.703 4.470 0.000 0.000 0.277 267 S C -2.095 172.486 174.600 -0.031 0.000 1.168 267 S CA -1.344 56.879 58.200 0.038 0.000 0.994 267 S CB 0.762 64.029 63.200 0.111 0.000 1.054 267 S HN -0.182 nan 8.310 nan 0.000 0.555 268 P HA 0.170 nan 4.420 nan 0.000 0.230 268 P C -0.477 176.511 177.300 -0.520 0.000 1.158 268 P CA 0.763 63.667 63.100 -0.326 0.000 0.769 268 P CB -0.164 31.258 31.700 -0.464 0.000 0.807 269 F N -0.165 119.726 119.950 -0.099 0.000 2.438 269 F HA 0.326 4.854 4.527 0.000 0.000 0.315 269 F C -1.454 174.287 175.800 -0.097 0.000 1.258 269 F CA -2.341 55.612 58.000 -0.078 0.000 1.180 269 F CB 0.685 39.654 39.000 -0.050 0.000 1.412 269 F HN -0.069 nan 8.300 nan 0.000 0.544 270 P HA -0.169 nan 4.420 nan 0.000 0.225 270 P C 0.804 177.989 177.300 -0.191 0.000 1.148 270 P CA 1.576 64.552 63.100 -0.207 0.000 0.779 270 P CB 0.161 31.619 31.700 -0.404 0.000 0.780 271 H N -1.238 117.887 119.070 0.091 0.000 2.520 271 H HA 0.277 4.833 4.556 0.000 0.000 0.284 271 H C 0.865 176.240 175.328 0.079 0.000 1.037 271 H CA -0.497 55.593 56.048 0.071 0.000 1.168 271 H CB -0.176 29.621 29.762 0.059 0.000 1.497 271 H HN 0.172 nan 8.280 nan 0.000 0.547 272 L N 3.070 124.398 121.223 0.174 0.000 2.455 272 L HA 0.112 4.452 4.340 0.000 0.000 0.272 272 L C -1.792 175.127 176.870 0.082 0.000 1.174 272 L CA -1.681 53.245 54.840 0.143 0.000 0.869 272 L CB 0.293 42.426 42.059 0.123 0.000 1.130 272 L HN -0.106 nan 8.230 nan 0.000 0.474 273 P HA -0.029 nan 4.420 nan 0.000 0.265 273 P C -0.807 176.380 177.300 -0.187 0.000 1.187 273 P CA -0.178 62.847 63.100 -0.126 0.000 0.766 273 P CB 0.479 32.066 31.700 -0.189 0.000 0.820 274 L N 5.079 126.131 121.223 -0.285 0.000 2.298 274 L HA 0.357 4.697 4.340 0.000 0.000 0.284 274 L C -0.797 175.852 176.870 -0.369 0.000 1.013 274 L CA -0.270 54.439 54.840 -0.218 0.000 0.824 274 L CB 0.044 42.035 42.059 -0.113 0.000 1.221 274 L HN 0.374 nan 8.230 nan 0.000 0.418 275 H N 6.572 125.652 119.070 0.016 0.000 2.551 275 H HA 0.402 4.958 4.556 0.000 0.000 0.321 275 H C -0.450 174.845 175.328 -0.056 0.000 1.028 275 H CA -0.769 55.259 56.048 -0.032 0.000 1.215 275 H CB 1.754 31.519 29.762 0.006 0.000 1.414 275 H HN 0.387 nan 8.280 nan 0.000 0.480 276 I N 4.045 124.606 120.570 -0.015 0.000 2.308 276 I HA -0.028 4.142 4.170 0.000 0.000 0.293 276 I C 1.555 177.683 176.117 0.019 0.000 1.078 276 I CA 0.059 61.322 61.300 -0.062 0.000 1.292 276 I CB 0.387 38.209 38.000 -0.296 0.000 1.423 276 I HN 0.579 nan 8.210 nan 0.000 0.493 277 T N 1.938 116.479 114.554 -0.020 0.000 3.086 277 T HA 0.274 4.624 4.350 0.000 0.000 0.250 277 T C 0.441 175.008 174.700 -0.220 0.000 1.074 277 T CA -0.041 61.947 62.100 -0.187 0.000 0.988 277 T CB 0.071 68.713 68.868 -0.378 0.000 0.988 277 T HN 0.573 nan 8.240 nan 0.000 0.530 278 E N 0.630 120.686 120.200 -0.241 0.000 2.313 278 E HA 0.438 4.788 4.350 0.000 0.000 0.280 278 E C -1.741 174.636 176.600 -0.372 0.000 0.898 278 E CA -1.038 55.077 56.400 -0.475 0.000 0.803 278 E CB 1.662 30.618 29.700 -1.240 0.000 1.286 278 E HN 0.607 nan 8.360 nan 0.000 0.401 279 Y N 1.289 121.355 120.300 -0.389 0.000 2.545 279 Y HA 0.776 5.326 4.550 0.000 0.000 0.348 279 Y C -0.933 174.694 175.900 -0.455 0.000 1.002 279 Y CA -0.695 57.093 58.100 -0.520 0.000 1.039 279 Y CB 2.024 40.476 38.460 -0.013 0.000 1.271 279 Y HN 0.517 nan 8.280 nan 0.000 0.467 280 N N -0.871 117.530 118.700 -0.498 0.000 3.308 280 N HA 0.258 4.998 4.740 0.000 0.000 0.276 280 N C 0.248 175.833 175.510 0.125 0.000 1.533 280 N CA -0.113 52.841 53.050 -0.160 0.000 0.878 280 N CB 1.543 40.069 38.487 0.065 0.000 1.566 280 N HN 0.867 nan 8.380 nan 0.000 0.546 281 T N -1.488 113.105 114.554 0.064 0.000 2.564 281 T HA -0.050 4.300 4.350 0.000 0.000 0.259 281 T C 1.101 175.871 174.700 0.115 0.000 1.087 281 T CA 1.102 63.110 62.100 -0.154 0.000 1.184 281 T CB -0.657 67.954 68.868 -0.428 0.000 0.864 281 T HN 0.377 nan 8.240 nan 0.000 0.403 282 S N 1.086 116.842 115.700 0.093 0.000 2.585 282 S HA 0.380 4.850 4.470 0.000 0.000 0.277 282 S C 0.307 175.129 174.600 0.371 0.000 1.241 282 S CA -0.916 57.304 58.200 0.034 0.000 1.041 282 S CB 0.777 63.819 63.200 -0.263 0.000 0.987 282 S HN 0.601 nan 8.310 nan 0.000 0.512 283 Y N 1.757 122.097 120.300 0.067 0.000 2.493 283 Y HA 0.524 5.074 4.550 0.000 0.000 0.275 283 Y C 0.566 176.658 175.900 0.319 0.000 1.183 283 Y CA -0.938 57.017 58.100 -0.241 0.000 1.258 283 Y CB -0.705 37.198 38.460 -0.927 0.000 1.108 283 Y HN 0.455 nan 8.280 nan 0.000 0.521 284 S N 2.875 118.735 115.700 0.266 0.000 2.462 284 S HA 0.376 4.846 4.470 0.000 0.000 0.294 284 S C -2.002 172.346 174.600 -0.421 0.000 1.144 284 S CA -1.808 56.449 58.200 0.095 0.000 1.088 284 S CB 1.136 64.352 63.200 0.025 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 0.249 285 P C 0.350 177.367 177.300 -0.472 0.000 1.241 285 P CA 0.353 62.822 63.100 -1.053 0.000 0.781 285 P CB -0.591 30.834 31.700 -0.458 0.000 1.088 286 I N -4.903 115.469 120.570 -0.330 0.000 3.426 286 I HA 0.407 4.577 4.170 0.000 0.000 0.329 286 I C -0.234 175.776 176.117 -0.178 0.000 1.553 286 I CA -0.714 60.478 61.300 -0.181 0.000 1.019 286 I CB -0.177 37.732 38.000 -0.151 0.000 1.376 286 I HN -0.294 nan 8.210 nan 0.000 0.525 287 N N 3.344 121.910 118.700 -0.223 0.000 2.420 287 N HA 0.326 5.066 4.740 0.000 0.000 0.249 287 N C -1.793 173.496 175.510 -0.369 0.000 1.033 287 N CA -2.037 50.825 53.050 -0.313 0.000 0.944 287 N CB 1.663 39.953 38.487 -0.328 0.000 1.113 287 N HN -0.007 nan 8.380 nan 0.000 0.502 288 P HA -0.142 nan 4.420 nan 0.000 0.224 288 P C 1.428 178.429 177.300 -0.499 0.000 1.142 288 P CA 0.467 63.292 63.100 -0.459 0.000 0.778 288 P CB 0.458 31.889 31.700 -0.449 0.000 0.764 289 V N -0.302 119.342 119.914 -0.451 0.000 2.490 289 V HA -0.264 3.856 4.120 0.000 0.000 0.250 289 V C 2.103 177.944 176.094 -0.421 0.000 1.061 289 V CA 1.936 63.970 62.300 -0.443 0.000 1.064 289 V CB -1.027 30.562 31.823 -0.390 0.000 0.670 289 V HN 0.245 nan 8.190 nan 0.000 0.461 290 H N -0.069 118.840 119.070 -0.269 0.000 2.456 290 H HA -0.095 4.461 4.556 0.000 0.000 0.296 290 H C 1.838 177.035 175.328 -0.218 0.000 1.079 290 H CA 1.695 57.633 56.048 -0.184 0.000 1.322 290 H CB -0.201 29.436 29.762 -0.208 0.000 1.388 290 H HN 0.537 nan 8.280 nan 0.000 0.538 291 D N 0.623 120.853 120.400 -0.283 0.000 2.355 291 D HA -0.035 4.605 4.640 0.000 0.000 0.218 291 D C 1.338 177.320 176.300 -0.530 0.000 1.004 291 D CA 0.394 54.165 54.000 -0.382 0.000 0.880 291 D CB 0.093 40.565 40.800 -0.546 0.000 0.911 291 D HN 0.433 nan 8.370 nan 0.000 0.528 292 T N -2.883 111.342 114.554 -0.549 0.000 2.862 292 T HA 0.567 4.917 4.350 0.000 0.000 0.276 292 T C 1.375 175.996 174.700 -0.133 0.000 0.974 292 T CA -0.308 61.504 62.100 -0.480 0.000 0.966 292 T CB 1.912 70.437 68.868 -0.571 0.000 1.072 292 T HN -0.120 nan 8.240 nan 0.000 0.538 293 A N 0.098 122.907 122.820 -0.018 0.000 2.016 293 A HA 0.160 4.480 4.320 0.000 0.000 0.217 293 A C 2.179 179.813 177.584 0.083 0.000 1.162 293 A CA 0.900 52.982 52.037 0.075 0.000 0.662 293 A CB -1.009 18.061 19.000 0.118 0.000 0.812 293 A HN 0.891 nan 8.150 nan 0.000 0.450 294 L N 0.003 121.253 121.223 0.045 0.000 2.079 294 L HA -0.205 4.135 4.340 0.000 0.000 0.210 294 L C 2.210 179.152 176.870 0.120 0.000 1.081 294 L CA 1.876 56.767 54.840 0.085 0.000 0.752 294 L CB -0.383 41.704 42.059 0.047 0.000 0.896 294 L HN 0.516 nan 8.230 nan 0.000 0.433 295 N N -0.333 118.399 118.700 0.053 0.000 2.084 295 N HA -0.213 4.527 4.740 0.000 0.000 0.190 295 N C 1.823 177.439 175.510 0.176 0.000 1.030 295 N CA 1.356 54.464 53.050 0.096 0.000 0.849 295 N CB -0.009 38.519 38.487 0.068 0.000 1.012 295 N HN 0.520 nan 8.380 nan 0.000 0.423 296 A N 1.269 124.175 122.820 0.143 0.000 1.851 296 A HA -0.107 4.213 4.320 0.000 0.000 0.216 296 A C 2.408 180.081 177.584 0.149 0.000 1.195 296 A CA 2.266 54.389 52.037 0.142 0.000 0.622 296 A CB -1.211 17.878 19.000 0.147 0.000 0.831 296 A HN 0.434 nan 8.150 nan 0.000 0.444 297 A N -1.896 121.037 122.820 0.187 0.000 1.940 297 A HA -0.172 4.148 4.320 0.000 0.000 0.219 297 A C 2.159 179.837 177.584 0.156 0.000 1.176 297 A CA 1.813 53.982 52.037 0.219 0.000 0.631 297 A CB -0.861 18.286 19.000 0.245 0.000 0.814 297 A HN 0.762 nan 8.150 nan 0.000 0.446 298 Y N -0.463 119.877 120.300 0.067 0.000 2.114 298 Y HA -0.177 4.373 4.550 0.000 0.000 0.284 298 Y C 2.044 177.933 175.900 -0.019 0.000 1.143 298 Y CA 2.020 60.150 58.100 0.050 0.000 1.135 298 Y CB -0.173 38.335 38.460 0.080 0.000 0.980 298 Y HN 0.238 nan 8.280 nan 0.000 0.499 299 I N 0.271 121.033 120.570 0.320 0.000 2.676 299 I HA -0.182 3.988 4.170 0.000 0.000 0.259 299 I C 2.423 178.458 176.117 -0.137 0.000 1.194 299 I CA 1.093 62.546 61.300 0.255 0.000 1.473 299 I CB -0.498 37.715 38.000 0.356 0.000 1.096 299 I HN 0.347 nan 8.210 nan 0.000 0.443 300 A N 0.387 123.001 122.820 -0.343 0.000 1.933 300 A HA -0.258 4.062 4.320 0.000 0.000 0.218 300 A C 2.385 179.266 177.584 -1.171 0.000 1.175 300 A CA 1.878 53.485 52.037 -0.718 0.000 0.628 300 A CB -0.539 18.090 19.000 -0.619 0.000 0.814 300 A HN 0.372 nan 8.150 nan 0.000 0.444 301 R N -0.111 119.770 120.500 -1.032 0.000 2.092 301 R HA -0.079 4.261 4.340 0.000 0.000 0.231 301 R C 1.694 177.820 176.300 -0.290 0.000 1.119 301 R CA 1.687 57.467 56.100 -0.532 0.000 0.970 301 R CB -0.359 29.846 30.300 -0.158 0.000 0.864 301 R HN 0.444 nan 8.270 nan 0.000 0.440 302 I N 0.738 121.168 120.570 -0.232 0.000 2.315 302 I HA -0.219 3.951 4.170 0.000 0.000 0.248 302 I C 2.142 178.233 176.117 -0.043 0.000 1.117 302 I CA 1.193 62.413 61.300 -0.133 0.000 1.404 302 I CB -1.134 36.910 38.000 0.073 0.000 1.071 302 I HN 0.249 nan 8.210 nan 0.000 0.419 303 L N 0.164 121.263 121.223 -0.208 0.000 2.017 303 L HA -0.211 4.129 4.340 0.000 0.000 0.208 303 L C 2.798 179.570 176.870 -0.163 0.000 1.073 303 L CA 1.544 56.158 54.840 -0.376 0.000 0.745 303 L CB -0.718 40.291 42.059 -1.750 0.000 0.894 303 L HN 0.241 nan 8.230 nan 0.000 0.432 304 S N -0.429 115.147 115.700 -0.205 0.000 2.374 304 S HA -0.236 4.234 4.470 0.000 0.000 0.227 304 S C 1.730 176.465 174.600 0.225 0.000 1.037 304 S CA 1.984 60.271 58.200 0.146 0.000 1.024 304 S CB 0.002 63.313 63.200 0.186 0.000 0.861 304 S HN 0.513 nan 8.310 nan 0.000 0.456 305 E N -1.433 118.841 120.200 0.122 0.000 2.508 305 E HA 0.190 4.540 4.350 0.000 0.000 0.217 305 E C 2.033 178.680 176.600 0.078 0.000 0.896 305 E CA 0.372 56.844 56.400 0.120 0.000 1.118 305 E CB -0.143 29.634 29.700 0.129 0.000 1.133 305 E HN 0.536 nan 8.360 nan 0.000 0.526 306 G N 1.445 110.165 108.800 -0.133 0.000 2.469 306 G HA2 -0.291 3.670 3.960 0.000 0.000 0.219 306 G HA3 -0.291 3.670 3.960 0.000 0.000 0.219 306 G C 1.506 176.305 174.900 -0.169 0.000 1.150 306 G CA 1.035 45.896 45.100 -0.398 0.000 0.763 306 G HN 0.358 nan 8.290 nan 0.000 0.561 307 G N 0.474 109.320 108.800 0.077 0.000 2.470 307 G HA2 -0.114 3.846 3.960 0.000 0.000 0.220 307 G HA3 -0.114 3.846 3.960 0.000 0.000 0.220 307 G C 1.347 176.244 174.900 -0.005 0.000 1.121 307 G CA 1.170 46.377 45.100 0.178 0.000 0.766 307 G HN 0.363 nan 8.290 nan 0.000 0.553 308 D N -0.493 119.817 120.400 -0.150 0.000 2.178 308 D HA -0.057 4.583 4.640 0.000 0.000 0.201 308 D C 1.616 177.569 176.300 -0.579 0.000 0.980 308 D CA 0.939 54.669 54.000 -0.449 0.000 0.842 308 D CB -0.105 40.161 40.800 -0.890 0.000 0.948 308 D HN 0.586 nan 8.370 nan 0.000 0.472 309 Y N -0.853 119.466 120.300 0.032 0.000 2.535 309 Y HA 0.202 4.752 4.550 0.000 0.000 0.266 309 Y C 0.743 176.619 175.900 -0.041 0.000 1.088 309 Y CA -0.403 57.711 58.100 0.023 0.000 1.285 309 Y CB 0.789 39.303 38.460 0.090 0.000 1.166 309 Y HN -0.208 nan 8.280 nan 0.000 0.525 310 V N -3.148 116.779 119.914 0.022 0.000 2.876 310 V HA 0.434 4.554 4.120 0.000 0.000 0.312 310 V C -0.638 175.434 176.094 -0.038 0.000 1.085 310 V CA -0.955 61.292 62.300 -0.088 0.000 0.945 310 V CB 2.090 33.721 31.823 -0.320 0.000 1.017 310 V HN 0.025 nan 8.190 nan 0.000 0.428 311 D N 1.932 122.267 120.400 -0.107 0.000 2.224 311 D HA 0.128 4.768 4.640 0.000 0.000 0.205 311 D C 0.822 177.086 176.300 -0.060 0.000 0.965 311 D CA 1.767 55.691 54.000 -0.127 0.000 0.852 311 D CB 0.196 40.837 40.800 -0.265 0.000 0.947 311 D HN 1.002 nan 8.370 nan 0.000 0.494 312 S N -0.400 115.366 115.700 0.111 0.000 2.565 312 S HA 0.622 5.092 4.470 0.000 0.000 0.269 312 S C -1.542 173.251 174.600 0.322 0.000 1.153 312 S CA -1.220 57.116 58.200 0.226 0.000 0.835 312 S CB 1.083 64.442 63.200 0.264 0.000 1.122 312 S HN 0.115 nan 8.310 nan 0.000 0.462 313 F N -0.978 119.017 119.950 0.074 0.000 2.607 313 F HA 0.819 5.346 4.527 0.000 0.000 0.322 313 F C -0.501 175.524 175.800 0.374 0.000 1.176 313 F CA -1.042 56.973 58.000 0.024 0.000 0.977 313 F CB 1.481 40.307 39.000 -0.291 0.000 1.242 313 F HN 0.614 nan 8.300 nan 0.000 0.465 314 S N 3.583 119.557 115.700 0.456 0.000 2.498 314 S HA 0.355 4.825 4.470 0.000 0.000 0.324 314 S C -1.240 173.508 174.600 0.246 0.000 1.071 314 S CA -0.413 57.932 58.200 0.242 0.000 1.113 314 S CB 0.122 63.325 63.200 0.005 0.000 0.976 314 S HN 0.670 nan 8.310 nan 0.000 0.462 315 Y N 5.871 126.162 120.300 -0.015 0.000 2.650 315 Y HA 0.158 4.708 4.550 0.000 0.000 0.342 315 Y C 0.041 175.766 175.900 -0.292 0.000 1.110 315 Y CA -0.131 57.731 58.100 -0.396 0.000 1.438 315 Y CB 0.307 38.620 38.460 -0.245 0.000 1.181 315 Y HN 0.734 nan 8.280 nan 0.000 0.526 316 W N 9.951 130.688 121.300 -0.938 0.000 2.497 316 W HA 0.241 4.901 4.660 0.000 0.000 0.354 316 W C -0.857 175.047 176.519 -1.024 0.000 1.111 316 W CA 0.053 56.885 57.345 -0.855 0.000 1.510 316 W CB 0.428 29.365 29.460 -0.872 0.000 1.466 316 W HN 0.750 nan 8.180 nan 0.000 0.409 317 T N 1.347 115.496 114.554 -0.675 0.000 2.696 317 T HA 0.330 4.680 4.350 0.000 0.000 0.291 317 T C 0.379 174.967 174.700 -0.187 0.000 1.095 317 T CA -0.705 61.056 62.100 -0.565 0.000 1.026 317 T CB 1.130 69.512 68.868 -0.810 0.000 1.390 317 T HN 0.298 nan 8.240 nan 0.000 0.513 318 F N -0.195 119.526 119.950 -0.382 0.000 2.661 318 F HA 0.576 5.103 4.527 0.000 0.000 0.298 318 F C 0.527 176.211 175.800 -0.193 0.000 1.137 318 F CA 0.032 57.850 58.000 -0.304 0.000 1.454 318 F CB 0.043 38.820 39.000 -0.372 0.000 1.103 318 F HN 0.632 nan 8.300 nan 0.000 0.577 319 S N -0.379 114.706 115.700 -1.025 0.000 2.537 319 S HA 0.226 4.696 4.470 0.000 0.000 0.271 319 S C -0.379 173.868 174.600 -0.589 0.000 1.148 319 S CA -0.715 56.896 58.200 -0.982 0.000 0.868 319 S CB 1.138 63.190 63.200 -1.913 0.000 1.115 319 S HN 0.125 nan 8.310 nan 0.000 0.461 320 D N 1.465 121.659 120.400 -0.343 0.000 2.363 320 D HA 0.094 4.734 4.640 0.000 0.000 0.226 320 D C 0.427 176.630 176.300 -0.161 0.000 1.020 320 D CA 0.514 54.397 54.000 -0.196 0.000 0.892 320 D CB 0.061 40.838 40.800 -0.038 0.000 0.900 320 D HN 0.332 nan 8.370 nan 0.000 0.531 321 V N 2.036 121.742 119.914 -0.348 0.000 2.409 321 V HA 0.089 4.209 4.120 0.000 0.000 0.270 321 V C -0.154 175.929 176.094 -0.018 0.000 1.019 321 V CA 0.451 62.599 62.300 -0.253 0.000 1.066 321 V CB -0.861 30.750 31.823 -0.355 0.000 1.021 321 V HN -0.040 nan 8.190 nan 0.000 0.476 322 F N 2.878 122.718 119.950 -0.183 0.000 2.769 322 F HA 0.409 4.936 4.527 0.000 0.000 0.313 322 F C 0.355 176.112 175.800 -0.072 0.000 1.146 322 F CA -0.621 57.310 58.000 -0.116 0.000 0.934 322 F CB 1.999 40.938 39.000 -0.103 0.000 1.283 322 F HN 0.404 nan 8.300 nan 0.000 0.443 323 E N 0.698 120.799 120.200 -0.165 0.000 2.614 323 E HA 0.022 4.372 4.350 0.000 0.000 0.192 323 E C 0.627 177.354 176.600 0.212 0.000 0.930 323 E CA 0.095 56.515 56.400 0.032 0.000 1.346 323 E CB 0.618 30.385 29.700 0.111 0.000 1.252 323 E HN 0.721 nan 8.360 nan 0.000 0.647 324 E N 0.634 120.837 120.200 0.004 0.000 2.187 324 E HA -0.120 4.231 4.350 0.000 0.000 0.199 324 E C 0.908 177.609 176.600 0.169 0.000 1.004 324 E CA 0.961 57.314 56.400 -0.077 0.000 0.813 324 E CB 0.161 29.644 29.700 -0.362 0.000 0.736 324 E HN 0.145 nan 8.360 nan 0.000 0.468 325 M N 1.358 121.036 119.600 0.130 0.000 2.963 325 M HA 0.137 4.617 4.480 0.000 0.000 0.350 325 M C -0.583 175.642 176.300 -0.125 0.000 1.253 325 M CA -0.025 55.294 55.300 0.031 0.000 0.856 325 M CB 0.158 32.734 32.600 -0.040 0.000 1.356 325 M HN -0.046 nan 8.290 nan 0.000 0.510 326 D N 0.116 120.316 120.400 -0.335 0.000 6.629 326 D HA -0.148 4.492 4.640 0.000 0.000 0.321 326 D C -0.942 175.073 176.300 -0.475 0.000 2.556 326 D CA 0.408 53.868 54.000 -0.900 0.000 1.570 326 D CB 0.521 40.942 40.800 -0.632 0.000 1.139 326 D HN 0.122 nan 8.370 nan 0.000 1.246 327 V N 1.932 121.577 119.914 -0.449 0.000 2.614 327 V HA 0.260 4.380 4.120 0.000 0.000 0.291 327 V C -1.562 174.384 176.094 -0.246 0.000 1.049 327 V CA -0.784 61.363 62.300 -0.256 0.000 1.038 327 V CB 0.805 32.525 31.823 -0.172 0.000 0.980 327 V HN 0.418 nan 8.190 nan 0.000 0.481 328 P HA -0.045 nan 4.420 nan 0.000 0.257 328 P C 0.377 177.534 177.300 -0.238 0.000 1.153 328 P CA 0.612 63.348 63.100 -0.607 0.000 0.762 328 P CB 0.188 31.340 31.700 -0.913 0.000 0.743 329 K N 1.803 122.119 120.400 -0.141 0.000 2.444 329 K HA 0.358 4.678 4.320 0.000 0.000 0.193 329 K C 0.551 177.158 176.600 0.011 0.000 1.024 329 K CA 0.170 56.475 56.287 0.031 0.000 1.077 329 K CB 0.397 32.895 32.500 -0.002 0.000 0.833 329 K HN 0.524 nan 8.250 nan 0.000 0.517 330 A N 0.016 122.823 122.820 -0.022 0.000 2.567 330 A HA 0.179 4.499 4.320 0.000 0.000 0.291 330 A C -0.088 177.473 177.584 -0.037 0.000 1.048 330 A CA -0.750 51.264 52.037 -0.039 0.000 0.661 330 A CB 0.284 19.385 19.000 0.168 0.000 1.288 330 A HN -0.004 nan 8.150 nan 0.000 0.424 331 L N 0.679 121.817 121.223 -0.142 0.000 1.956 331 L HA 0.109 4.449 4.340 0.000 0.000 0.216 331 L C 0.485 176.978 176.870 -0.628 0.000 1.073 331 L CA 2.188 56.799 54.840 -0.382 0.000 0.762 331 L CB -0.729 41.019 42.059 -0.518 0.000 0.889 331 L HN 0.582 nan 8.230 nan 0.000 0.433 332 F N 1.167 120.641 119.950 -0.793 0.000 2.390 332 F HA 0.258 4.785 4.527 0.000 0.000 0.361 332 F C 1.013 176.607 175.800 -0.344 0.000 1.124 332 F CA -0.172 57.444 58.000 -0.640 0.000 1.149 332 F CB 0.455 39.014 39.000 -0.736 0.000 1.160 332 F HN 0.293 nan 8.300 nan 0.000 0.501 333 H N 1.142 120.180 119.070 -0.053 0.000 3.230 333 H HA 0.337 4.893 4.556 0.000 0.000 0.259 333 H C 1.135 176.493 175.328 0.051 0.000 1.195 333 H CA 0.041 56.142 56.048 0.088 0.000 1.112 333 H CB 0.558 30.299 29.762 -0.034 0.000 1.638 333 H HN 0.770 nan 8.280 nan 0.000 0.624 334 G N 0.903 109.439 108.800 -0.440 0.000 2.132 334 G HA2 -0.220 3.740 3.960 0.000 0.000 0.228 334 G HA3 -0.220 3.740 3.960 0.000 0.000 0.228 334 G C 0.630 175.278 174.900 -0.419 0.000 1.000 334 G CA 0.010 44.902 45.100 -0.347 0.000 0.693 334 G HN 0.839 nan 8.290 nan 0.000 0.515 335 G N -1.105 107.234 108.800 -0.769 0.000 2.569 335 G HA2 0.479 4.439 3.960 0.000 0.000 0.249 335 G HA3 0.479 4.439 3.960 0.000 0.000 0.249 335 G C 0.785 175.230 174.900 -0.760 0.000 1.216 335 G CA -0.308 44.349 45.100 -0.739 0.000 0.845 335 G HN 0.223 nan 8.290 nan 0.000 0.568 336 F N 1.120 120.547 119.950 -0.872 0.000 2.502 336 F HA 0.083 4.610 4.527 0.000 0.000 0.298 336 F C 2.399 177.877 175.800 -0.536 0.000 1.111 336 F CA 0.196 57.605 58.000 -0.984 0.000 1.445 336 F CB -0.029 38.325 39.000 -1.077 0.000 1.081 336 F HN 0.507 nan 8.300 nan 0.000 0.558 337 G N 0.819 109.437 108.800 -0.302 0.000 2.321 337 G HA2 0.020 3.980 3.960 0.000 0.000 0.237 337 G HA3 0.020 3.980 3.960 0.000 0.000 0.237 337 G C 0.989 175.855 174.900 -0.057 0.000 1.282 337 G CA -0.415 44.546 45.100 -0.232 0.000 0.886 337 G HN 0.261 nan 8.290 nan 0.000 0.528 338 L N 1.811 123.013 121.223 -0.035 0.000 2.042 338 L HA -0.082 4.259 4.340 0.000 0.000 0.210 338 L C 0.995 177.856 176.870 -0.014 0.000 1.076 338 L CA 0.868 55.687 54.840 -0.035 0.000 0.749 338 L CB -0.462 41.550 42.059 -0.079 0.000 0.893 338 L HN 0.244 nan 8.230 nan 0.000 0.432 339 V N 0.129 119.982 119.914 -0.101 0.000 2.370 339 V HA 0.508 4.628 4.120 0.000 0.000 0.283 339 V C 0.444 176.454 176.094 -0.140 0.000 1.023 339 V CA -0.790 61.383 62.300 -0.212 0.000 0.857 339 V CB 1.205 32.830 31.823 -0.329 0.000 0.985 339 V HN 0.200 nan 8.190 nan 0.000 0.443 340 A N 5.254 127.985 122.820 -0.148 0.000 2.296 340 A HA 0.726 5.046 4.320 0.000 0.000 0.264 340 A C 0.053 177.639 177.584 0.002 0.000 1.097 340 A CA -0.516 51.442 52.037 -0.132 0.000 0.811 340 A CB 0.214 19.027 19.000 -0.311 0.000 1.072 340 A HN 0.805 nan 8.150 nan 0.000 0.495 341 L N 0.836 122.044 121.223 -0.025 0.000 2.482 341 L HA 0.111 4.451 4.340 0.000 0.000 0.273 341 L C 0.781 177.667 176.870 0.026 0.000 1.228 341 L CA 0.311 55.142 54.840 -0.015 0.000 0.827 341 L CB -0.097 41.828 42.059 -0.222 0.000 1.099 341 L HN 0.912 nan 8.230 nan 0.000 0.494 342 H N 0.411 119.533 119.070 0.087 0.000 2.992 342 H HA -0.176 4.380 4.556 0.000 0.000 0.266 342 H C 0.762 176.041 175.328 -0.082 0.000 1.200 342 H CA 0.521 56.577 56.048 0.012 0.000 1.135 342 H CB -1.656 28.092 29.762 -0.024 0.000 1.282 342 H HN 0.779 nan 8.280 nan 0.000 0.351 343 S N -1.056 114.535 115.700 -0.181 0.000 3.641 343 S HA -0.206 4.264 4.470 0.000 0.000 0.346 343 S C 0.656 175.060 174.600 -0.326 0.000 1.074 343 S CA 0.838 58.756 58.200 -0.471 0.000 1.026 343 S CB -1.235 61.810 63.200 -0.260 0.000 0.908 343 S HN 0.476 nan 8.310 nan 0.000 0.479 344 I N 2.633 123.057 120.570 -0.242 0.000 2.301 344 I HA 0.230 4.400 4.170 0.000 0.000 0.292 344 I C -1.905 174.072 176.117 -0.233 0.000 1.046 344 I CA -2.238 58.976 61.300 -0.144 0.000 1.282 344 I CB 0.753 38.746 38.000 -0.011 0.000 1.409 344 I HN -0.051 nan 8.210 nan 0.000 0.484 345 P HA 0.136 nan 4.420 nan 0.000 0.271 345 P C -0.840 176.345 177.300 -0.191 0.000 1.216 345 P CA -0.181 62.545 63.100 -0.625 0.000 0.771 345 P CB 0.677 31.753 31.700 -1.041 0.000 0.864 346 K N 4.182 124.526 120.400 -0.095 0.000 2.090 346 K HA 0.283 4.603 4.320 0.000 0.000 0.249 346 K C -1.700 174.972 176.600 0.120 0.000 0.995 346 K CA -1.908 54.426 56.287 0.078 0.000 0.914 346 K CB -0.012 32.538 32.500 0.083 0.000 1.057 346 K HN 0.132 nan 8.250 nan 0.000 0.462 347 P HA -0.215 nan 4.420 nan 0.000 0.216 347 P C 0.876 178.285 177.300 0.182 0.000 1.154 347 P CA 1.613 64.866 63.100 0.255 0.000 0.865 347 P CB 0.115 31.913 31.700 0.164 0.000 0.789 348 T N -1.265 113.360 114.554 0.118 0.000 2.788 348 T HA -0.169 4.181 4.350 0.000 0.000 0.268 348 T C 1.413 176.181 174.700 0.114 0.000 1.044 348 T CA 0.935 63.092 62.100 0.095 0.000 1.139 348 T CB -1.056 67.836 68.868 0.040 0.000 0.867 348 T HN 0.088 nan 8.240 nan 0.000 0.454 349 F N 1.970 121.838 119.950 -0.137 0.000 2.120 349 F HA -0.276 4.251 4.527 0.000 0.000 0.300 349 F C 2.446 178.132 175.800 -0.191 0.000 1.095 349 F CA 1.649 59.521 58.000 -0.214 0.000 1.249 349 F CB -0.266 38.510 39.000 -0.374 0.000 0.995 349 F HN 0.279 nan 8.300 nan 0.000 0.480 350 H N -0.102 119.022 119.070 0.090 0.000 2.457 350 H HA 0.015 4.571 4.556 0.000 0.000 0.294 350 H C 2.388 177.207 175.328 -0.848 0.000 1.064 350 H CA 1.031 56.859 56.048 -0.367 0.000 1.330 350 H CB -0.829 28.724 29.762 -0.347 0.000 1.395 350 H HN 0.449 nan 8.280 nan 0.000 0.541 351 A N 0.937 123.604 122.820 -0.254 0.000 1.877 351 A HA -0.162 4.158 4.320 0.000 0.000 0.216 351 A C 2.169 179.744 177.584 -0.015 0.000 1.186 351 A CA 1.283 53.254 52.037 -0.110 0.000 0.620 351 A CB -0.988 18.000 19.000 -0.020 0.000 0.822 351 A HN 0.189 nan 8.150 nan 0.000 0.443 352 F N 0.190 120.068 119.950 -0.121 0.000 2.102 352 F HA -0.137 4.390 4.527 0.000 0.000 0.298 352 F C 2.829 178.659 175.800 0.050 0.000 1.105 352 F CA 1.836 59.849 58.000 0.022 0.000 1.239 352 F CB -1.084 37.856 39.000 -0.099 0.000 0.991 352 F HN 0.127 nan 8.300 nan 0.000 0.474 353 T N 0.095 114.643 114.554 -0.010 0.000 2.699 353 T HA -0.231 4.119 4.350 0.000 0.000 0.268 353 T C 1.950 176.812 174.700 0.269 0.000 1.036 353 T CA 1.630 63.749 62.100 0.033 0.000 1.147 353 T CB -0.585 68.251 68.868 -0.052 0.000 0.862 353 T HN 0.206 nan 8.240 nan 0.000 0.446 354 F N -0.596 119.414 119.950 0.101 0.000 2.163 354 F HA 0.030 4.557 4.527 0.000 0.000 0.297 354 F C 1.971 177.674 175.800 -0.162 0.000 1.094 354 F CA 0.346 58.341 58.000 -0.008 0.000 1.290 354 F CB -0.326 38.664 39.000 -0.016 0.000 1.017 354 F HN 0.137 nan 8.300 nan 0.000 0.483 355 F N 0.439 120.325 119.950 -0.107 0.000 2.365 355 F HA -0.160 4.367 4.527 0.000 0.000 0.300 355 F C 2.105 177.758 175.800 -0.245 0.000 1.090 355 F CA 1.068 58.763 58.000 -0.509 0.000 1.408 355 F CB -0.784 37.403 39.000 -1.355 0.000 1.060 355 F HN 0.019 nan 8.300 nan 0.000 0.534 356 N N 0.080 118.969 118.700 0.315 0.000 2.459 356 N HA -0.081 4.659 4.740 0.000 0.000 0.181 356 N C 1.748 177.424 175.510 0.276 0.000 1.046 356 N CA 0.659 54.003 53.050 0.490 0.000 0.904 356 N CB 0.067 38.767 38.487 0.355 0.000 0.964 356 N HN 0.258 nan 8.380 nan 0.000 0.444 357 A N 0.517 123.443 122.820 0.177 0.000 2.195 357 A HA 0.215 4.535 4.320 0.000 0.000 0.210 357 A C 0.923 178.553 177.584 0.077 0.000 1.165 357 A CA -0.223 51.881 52.037 0.111 0.000 0.806 357 A CB 0.068 19.113 19.000 0.074 0.000 0.847 357 A HN 0.150 nan 8.150 nan 0.000 0.482 358 L N 0.001 121.266 121.223 0.071 0.000 2.467 358 L HA 0.365 4.706 4.340 0.000 0.000 0.270 358 L C 1.226 178.190 176.870 0.157 0.000 1.205 358 L CA -0.286 54.587 54.840 0.055 0.000 0.828 358 L CB 0.403 42.462 42.059 0.001 0.000 1.101 358 L HN 0.309 nan 8.230 nan 0.000 0.479 359 G N 0.225 109.101 108.800 0.127 0.000 2.547 359 G HA2 0.156 4.116 3.960 0.000 0.000 0.291 359 G HA3 0.156 4.116 3.960 0.000 0.000 0.291 359 G C 0.056 175.088 174.900 0.219 0.000 1.211 359 G CA -0.356 44.832 45.100 0.147 0.000 0.950 359 G HN 0.701 nan 8.290 nan 0.000 0.504 360 D N -0.552 119.953 120.400 0.175 0.000 2.084 360 D HA -0.075 4.565 4.640 0.000 0.000 0.194 360 D C 1.159 177.561 176.300 0.170 0.000 0.990 360 D CA 0.951 55.054 54.000 0.171 0.000 0.826 360 D CB 0.010 40.877 40.800 0.112 0.000 0.971 360 D HN 0.515 nan 8.370 nan 0.000 0.453 361 E N 0.465 120.738 120.200 0.122 0.000 2.292 361 E HA 0.037 4.387 4.350 0.000 0.000 0.265 361 E C -0.666 175.998 176.600 0.107 0.000 1.093 361 E CA -0.343 56.116 56.400 0.099 0.000 0.922 361 E CB 0.312 30.054 29.700 0.070 0.000 1.001 361 E HN -0.007 nan 8.360 nan 0.000 0.444 362 L N 6.665 127.959 121.223 0.118 0.000 2.342 362 L HA 0.088 4.428 4.340 0.000 0.000 0.285 362 L C 0.297 177.207 176.870 0.066 0.000 1.095 362 L CA 0.510 55.407 54.840 0.096 0.000 0.843 362 L CB 0.334 42.467 42.059 0.123 0.000 1.201 362 L HN 0.714 nan 8.230 nan 0.000 0.445 363 L N 4.992 126.251 121.223 0.060 0.000 2.102 363 L HA 0.085 4.425 4.340 0.000 0.000 0.202 363 L C -0.123 176.830 176.870 0.138 0.000 1.076 363 L CA 0.589 55.477 54.840 0.079 0.000 0.761 363 L CB -0.207 41.892 42.059 0.066 0.000 0.921 363 L HN 0.593 nan 8.230 nan 0.000 0.444 364 Y N -0.392 119.890 120.300 -0.029 0.000 2.571 364 Y HA 0.591 5.141 4.550 0.000 0.000 0.341 364 Y C -0.907 174.966 175.900 -0.046 0.000 1.076 364 Y CA -1.339 56.740 58.100 -0.035 0.000 1.029 364 Y CB 1.496 39.927 38.460 -0.049 0.000 1.308 364 Y HN -0.124 nan 8.280 nan 0.000 0.461 365 R N 3.670 123.570 120.500 -0.999 0.000 2.536 365 R HA 0.402 4.742 4.340 0.000 0.000 0.269 365 R C -2.123 173.695 176.300 -0.803 0.000 1.113 365 R CA -0.443 55.247 56.100 -0.683 0.000 0.948 365 R CB 1.426 31.561 30.300 -0.275 0.000 1.237 365 R HN 0.917 nan 8.270 nan 0.000 0.441 366 D N 1.411 121.541 120.400 -0.449 0.000 2.781 366 D HA 0.249 4.889 4.640 0.000 0.000 0.295 366 D C 0.636 176.901 176.300 -0.058 0.000 1.143 366 D CA -0.533 53.343 54.000 -0.206 0.000 1.076 366 D CB 0.335 41.076 40.800 -0.098 0.000 1.444 366 D HN 0.445 nan 8.370 nan 0.000 0.567 367 G N -1.426 107.371 108.800 -0.007 0.000 3.061 367 G HA2 0.062 4.022 3.960 0.000 0.000 0.208 367 G HA3 0.062 4.022 3.960 0.000 0.000 0.208 367 G C 0.305 175.243 174.900 0.064 0.000 1.175 367 G CA 0.355 45.516 45.100 0.103 0.000 0.812 367 G HN 0.599 nan 8.290 nan 0.000 0.523 368 E N -1.162 118.840 120.200 -0.331 0.000 2.743 368 E HA 0.304 4.654 4.350 0.000 0.000 0.222 368 E C 0.503 175.988 176.600 -1.859 0.000 0.959 368 E CA -0.380 55.358 56.400 -1.103 0.000 1.198 368 E CB 0.066 29.397 29.700 -0.614 0.000 1.100 368 E HN 0.495 nan 8.360 nan 0.000 0.518 369 M N -0.459 118.390 119.600 -1.252 0.000 2.643 369 M HA 0.556 5.036 4.480 0.000 0.000 0.276 369 M C -2.230 173.924 176.300 -0.244 0.000 1.200 369 M CA -1.017 53.757 55.300 -0.878 0.000 0.863 369 M CB 2.447 34.789 32.600 -0.430 0.000 1.711 369 M HN 0.047 nan 8.290 nan 0.000 0.492 370 I N 2.198 122.709 120.570 -0.099 0.000 2.686 370 I HA 0.797 4.967 4.170 0.000 0.000 0.295 370 I C -1.806 174.227 176.117 -0.141 0.000 1.114 370 I CA -0.944 60.290 61.300 -0.110 0.000 1.038 370 I CB 2.382 40.267 38.000 -0.191 0.000 1.238 370 I HN 0.693 nan 8.210 nan 0.000 0.420 371 V N 4.745 124.608 119.914 -0.085 0.000 2.686 371 V HA 0.664 4.784 4.120 0.000 0.000 0.306 371 V C -0.408 175.663 176.094 -0.040 0.000 1.065 371 V CA -0.446 61.824 62.300 -0.049 0.000 0.894 371 V CB 1.903 33.747 31.823 0.035 0.000 1.004 371 V HN 0.832 nan 8.190 nan 0.000 0.424 372 T N 1.259 115.788 114.554 -0.042 0.000 2.903 372 T HA 0.736 5.086 4.350 0.000 0.000 0.299 372 T C -0.793 173.916 174.700 0.016 0.000 1.093 372 T CA -0.922 61.178 62.100 0.000 0.000 1.002 372 T CB 2.408 71.281 68.868 0.008 0.000 1.127 372 T HN 0.689 nan 8.240 nan 0.000 0.488 373 R N 0.717 121.241 120.500 0.039 0.000 2.393 373 R HA 0.666 5.006 4.340 0.000 0.000 0.310 373 R C -0.303 176.028 176.300 0.051 0.000 0.968 373 R CA -0.772 55.349 56.100 0.036 0.000 0.867 373 R CB 0.961 31.282 30.300 0.035 0.000 1.124 373 R HN 0.602 nan 8.270 nan 0.000 0.450 374 R N 1.855 122.381 120.500 0.044 0.000 2.546 374 R HA 0.204 4.544 4.340 0.000 0.000 0.266 374 R C 0.807 177.134 176.300 0.046 0.000 1.086 374 R CA -0.205 55.926 56.100 0.052 0.000 1.160 374 R CB 0.693 31.022 30.300 0.048 0.000 1.138 374 R HN 0.577 nan 8.270 nan 0.000 0.567 375 K N 0.589 121.017 120.400 0.046 0.000 2.228 375 K HA -0.098 4.222 4.320 0.000 0.000 0.202 375 K C 0.964 177.584 176.600 0.033 0.000 1.051 375 K CA 1.292 57.602 56.287 0.039 0.000 0.960 375 K CB 0.146 32.669 32.500 0.039 0.000 0.743 375 K HN 0.643 nan 8.250 nan 0.000 0.458 376 D N -0.326 120.094 120.400 0.033 0.000 2.350 376 D HA -0.094 4.546 4.640 0.000 0.000 0.216 376 D C 1.213 177.529 176.300 0.027 0.000 0.968 376 D CA 1.333 55.350 54.000 0.029 0.000 0.894 376 D CB 0.104 40.922 40.800 0.030 0.000 0.909 376 D HN 0.323 nan 8.370 nan 0.000 0.520 377 G N -0.172 108.645 108.800 0.029 0.000 2.231 377 G HA2 -0.242 3.718 3.960 0.000 0.000 0.206 377 G HA3 -0.242 3.718 3.960 0.000 0.000 0.206 377 G C 0.366 175.280 174.900 0.023 0.000 0.996 377 G CA 0.268 45.383 45.100 0.025 0.000 0.645 377 G HN 0.769 nan 8.290 nan 0.000 0.498 378 S N 1.184 116.900 115.700 0.026 0.000 2.579 378 S HA 0.676 5.146 4.470 0.000 0.000 0.275 378 S C 0.453 175.060 174.600 0.012 0.000 1.345 378 S CA -0.477 57.736 58.200 0.022 0.000 1.031 378 S CB 1.490 64.708 63.200 0.031 0.000 0.892 378 S HN 0.437 nan 8.310 nan 0.000 0.529 379 I N 1.275 121.843 120.570 -0.003 0.000 2.499 379 I HA 0.599 4.769 4.170 0.000 0.000 0.296 379 I C 0.396 176.492 176.117 -0.036 0.000 0.992 379 I CA -0.822 60.467 61.300 -0.019 0.000 1.297 379 I CB 0.842 38.822 38.000 -0.032 0.000 1.410 379 I HN 0.938 nan 8.210 nan 0.000 0.507 380 A N 4.793 127.585 122.820 -0.047 0.000 2.375 380 A HA 0.849 5.169 4.320 0.000 0.000 0.295 380 A C -0.715 176.797 177.584 -0.120 0.000 1.066 380 A CA -0.504 51.486 52.037 -0.079 0.000 0.722 380 A CB 1.350 20.319 19.000 -0.052 0.000 1.206 380 A HN 0.828 nan 8.150 nan 0.000 0.435 381 A N 1.983 124.711 122.820 -0.153 0.000 2.355 381 A HA 0.759 5.079 4.320 0.000 0.000 0.317 381 A C -0.842 176.609 177.584 -0.222 0.000 1.094 381 A CA -0.489 51.442 52.037 -0.176 0.000 0.764 381 A CB 1.347 20.260 19.000 -0.145 0.000 1.230 381 A HN 1.203 nan 8.150 nan 0.000 0.448 382 V N 2.727 122.489 119.914 -0.254 0.000 2.555 382 V HA 0.623 4.743 4.120 0.000 0.000 0.302 382 V C -0.779 175.298 176.094 -0.028 0.000 1.038 382 V CA -0.387 61.796 62.300 -0.195 0.000 0.887 382 V CB 1.226 32.772 31.823 -0.462 0.000 0.991 382 V HN 0.752 nan 8.190 nan 0.000 0.434 383 L N 4.220 125.453 121.223 0.017 0.000 2.401 383 L HA 0.759 5.099 4.340 0.000 0.000 0.266 383 L C -0.930 176.034 176.870 0.156 0.000 0.991 383 L CA -0.171 54.569 54.840 -0.165 0.000 0.818 383 L CB 1.959 43.881 42.059 -0.229 0.000 1.321 383 L HN 0.843 nan 8.230 nan 0.000 0.413 384 W N 0.478 121.792 121.300 0.025 0.000 2.936 384 W HA 0.603 5.263 4.660 0.000 0.000 0.338 384 W C -0.681 175.861 176.519 0.038 0.000 1.121 384 W CA -0.784 56.598 57.345 0.061 0.000 1.209 384 W CB 1.178 30.697 29.460 0.098 0.000 1.420 384 W HN 0.521 nan 8.180 nan 0.000 0.516 385 N N 3.522 122.335 118.700 0.188 0.000 2.851 385 N HA 0.190 4.930 4.740 0.000 0.000 0.248 385 N C -1.377 174.231 175.510 0.162 0.000 1.221 385 N CA -0.555 52.551 53.050 0.094 0.000 0.847 385 N CB 0.562 39.074 38.487 0.042 0.000 1.150 385 N HN 0.645 nan 8.380 nan 0.000 0.507 386 L N 3.477 124.834 121.223 0.224 0.000 2.455 386 L HA 0.239 4.579 4.340 0.000 0.000 0.272 386 L C -1.016 175.923 176.870 0.114 0.000 1.174 386 L CA 0.421 55.373 54.840 0.187 0.000 0.869 386 L CB 0.976 43.140 42.059 0.174 0.000 1.130 386 L HN 0.147 nan 8.230 nan 0.000 0.474 387 V N 7.596 127.573 119.914 0.105 0.000 2.445 387 V HA 0.192 4.312 4.120 0.000 0.000 0.283 387 V C 0.741 176.883 176.094 0.080 0.000 1.014 387 V CA -0.256 62.089 62.300 0.075 0.000 0.852 387 V CB 1.243 33.102 31.823 0.061 0.000 1.021 387 V HN 0.936 nan 8.190 nan 0.000 0.435 388 M N 1.142 120.788 119.600 0.077 0.000 2.506 388 M HA 0.121 4.601 4.480 0.000 0.000 0.260 388 M C 0.835 177.168 176.300 0.054 0.000 1.104 388 M CA 0.615 55.964 55.300 0.082 0.000 1.112 388 M CB 0.115 32.773 32.600 0.096 0.000 1.401 388 M HN 0.629 nan 8.290 nan 0.000 0.473 389 E N 2.044 122.269 120.200 0.042 0.000 2.383 389 E HA 0.178 4.528 4.350 0.000 0.000 0.264 389 E C -0.556 176.060 176.600 0.028 0.000 1.050 389 E CA -0.028 56.389 56.400 0.028 0.000 0.896 389 E CB 0.773 30.486 29.700 0.021 0.000 0.982 389 E HN 0.174 nan 8.360 nan 0.000 0.424 390 K N 0.248 120.660 120.400 0.019 0.000 2.319 390 K HA 0.416 4.736 4.320 0.000 0.000 0.265 390 K C 0.355 176.965 176.600 0.016 0.000 1.000 390 K CA 0.891 57.189 56.287 0.018 0.000 0.943 390 K CB 0.502 33.008 32.500 0.009 0.000 0.950 390 K HN 0.791 nan 8.250 nan 0.000 0.485 391 G N 1.192 110.003 108.800 0.017 0.000 2.381 391 G HA2 -0.095 3.865 3.960 0.000 0.000 0.672 391 G HA3 -0.095 3.865 3.960 0.000 0.000 0.672 391 G C -1.514 173.395 174.900 0.015 0.000 1.324 391 G CA -0.844 44.264 45.100 0.013 0.000 0.975 391 G HN 0.556 nan 8.290 nan 0.000 0.593 392 E N -1.115 119.090 120.200 0.009 0.000 2.316 392 E HA 0.718 5.068 4.350 0.000 0.000 0.258 392 E C 1.048 177.650 176.600 0.004 0.000 0.952 392 E CA 0.970 57.374 56.400 0.007 0.000 0.818 392 E CB 1.662 31.362 29.700 0.000 0.000 1.260 392 E HN 2.293 nan 8.360 nan 0.000 0.416 393 G N 0.732 109.532 108.800 0.001 0.000 2.523 393 G HA2 -0.309 3.651 3.960 0.000 0.000 0.271 393 G HA3 -0.309 3.651 3.960 0.000 0.000 0.271 393 G C -0.255 174.648 174.900 0.005 0.000 1.146 393 G CA -0.230 44.870 45.100 -0.000 0.000 0.961 393 G HN 1.198 nan 8.290 nan 0.000 0.549 394 L N -0.557 120.668 121.223 0.004 0.000 3.550 394 L HA -0.121 4.219 4.340 0.000 0.000 0.523 394 L C 0.847 177.721 176.870 0.007 0.000 1.312 394 L CA 0.732 55.577 54.840 0.007 0.000 0.864 394 L CB -2.299 39.770 42.059 0.016 0.000 1.592 394 L HN 1.519 nan 8.230 nan 0.000 0.859 395 T N -2.642 111.911 114.554 -0.001 0.000 2.749 395 T HA 0.542 4.893 4.350 0.000 0.000 0.287 395 T C -0.129 174.562 174.700 -0.016 0.000 0.970 395 T CA -0.955 61.141 62.100 -0.006 0.000 0.980 395 T CB 2.124 70.986 68.868 -0.010 0.000 0.924 395 T HN 0.229 nan 8.240 nan 0.000 0.456 396 K N 2.894 123.282 120.400 -0.021 0.000 2.312 396 K HA 0.204 4.524 4.320 0.000 0.000 0.287 396 K C 0.266 176.837 176.600 -0.048 0.000 1.062 396 K CA -0.303 55.961 56.287 -0.038 0.000 0.934 396 K CB 0.535 33.004 32.500 -0.051 0.000 1.027 396 K HN 0.618 nan 8.250 nan 0.000 0.478 397 E N 2.233 122.404 120.200 -0.049 0.000 2.313 397 E HA 0.283 4.633 4.350 0.000 0.000 0.272 397 E C -0.958 175.598 176.600 -0.073 0.000 1.038 397 E CA -0.640 55.726 56.400 -0.058 0.000 0.863 397 E CB 1.711 31.384 29.700 -0.046 0.000 1.060 397 E HN 0.218 nan 8.360 nan 0.000 0.402 398 V N 3.167 123.027 119.914 -0.090 0.000 2.655 398 V HA 0.093 4.213 4.120 0.000 0.000 0.301 398 V C -0.878 175.142 176.094 -0.123 0.000 1.082 398 V CA -0.978 61.257 62.300 -0.108 0.000 0.899 398 V CB 1.783 33.526 31.823 -0.133 0.000 1.014 398 V HN 0.520 nan 8.190 nan 0.000 0.429 399 Q N 4.273 124.012 119.800 -0.103 0.000 2.430 399 Q HA 0.516 4.856 4.340 0.000 0.000 0.245 399 Q C -0.907 175.031 176.000 -0.103 0.000 1.021 399 Q CA -0.637 55.108 55.803 -0.098 0.000 0.867 399 Q CB 1.927 30.691 28.738 0.043 0.000 1.210 399 Q HN 0.500 nan 8.270 nan 0.000 0.487 400 L N 2.548 123.675 121.223 -0.160 0.000 2.312 400 L HA 0.390 4.730 4.340 0.000 0.000 0.281 400 L C -0.318 176.521 176.870 -0.051 0.000 1.070 400 L CA -0.445 54.314 54.840 -0.135 0.000 0.805 400 L CB 1.706 43.673 42.059 -0.153 0.000 1.174 400 L HN 0.265 nan 8.230 nan 0.000 0.434 401 V N 6.033 125.924 119.914 -0.039 0.000 2.409 401 V HA 0.514 4.634 4.120 0.000 0.000 0.290 401 V C -0.248 175.823 176.094 -0.039 0.000 1.017 401 V CA -0.450 61.859 62.300 0.016 0.000 0.841 401 V CB 1.618 33.451 31.823 0.016 0.000 1.003 401 V HN 0.507 nan 8.190 nan 0.000 0.426 402 I N 7.409 127.964 120.570 -0.025 0.000 2.499 402 I HA 0.455 4.625 4.170 0.000 0.000 0.288 402 I C -2.503 173.602 176.117 -0.021 0.000 1.048 402 I CA -2.009 59.270 61.300 -0.035 0.000 1.062 402 I CB 3.252 41.225 38.000 -0.045 0.000 1.238 402 I HN 0.406 nan 8.210 nan 0.000 0.426 403 P HA 0.231 nan 4.420 nan 0.000 0.280 403 P C -1.039 176.257 177.300 -0.006 0.000 1.244 403 P CA -0.244 62.849 63.100 -0.010 0.000 0.784 403 P CB 1.411 33.107 31.700 -0.008 0.000 0.913 404 V N -0.235 119.677 119.914 -0.002 0.000 2.668 404 V HA 0.441 4.561 4.120 0.000 0.000 0.304 404 V C 0.374 176.471 176.094 0.005 0.000 1.071 404 V CA -0.768 61.533 62.300 0.002 0.000 0.894 404 V CB 1.491 33.315 31.823 0.001 0.000 1.008 404 V HN 0.487 nan 8.190 nan 0.000 0.425 405 S N 1.435 117.140 115.700 0.008 0.000 2.994 405 S HA 0.417 4.887 4.470 0.000 0.000 0.247 405 S C 0.272 174.879 174.600 0.011 0.000 1.323 405 S CA 0.084 58.289 58.200 0.009 0.000 1.246 405 S CB -0.361 62.845 63.200 0.010 0.000 0.994 405 S HN 0.919 nan 8.310 nan 0.000 0.484 406 E N 0.592 120.798 120.200 0.011 0.000 3.155 406 E HA 0.079 4.430 4.350 0.000 0.000 0.208 406 E C 1.072 177.681 176.600 0.015 0.000 1.060 406 E CA 0.626 57.035 56.400 0.015 0.000 1.522 406 E CB 0.429 30.140 29.700 0.020 0.000 1.433 406 E HN 0.555 nan 8.360 nan 0.000 0.709 407 S N -0.466 115.242 115.700 0.013 0.000 1.736 407 S HA -0.219 4.251 4.470 0.000 0.000 0.241 407 S C 0.044 174.654 174.600 0.017 0.000 0.922 407 S CA 0.648 58.856 58.200 0.013 0.000 1.380 407 S CB -1.603 61.604 63.200 0.011 0.000 1.705 407 S HN 0.656 nan 8.310 nan 0.000 0.532 408 A N 0.999 123.832 122.820 0.023 0.000 2.356 408 A HA 0.839 5.159 4.320 0.000 0.000 0.310 408 A C -0.592 177.020 177.584 0.046 0.000 1.075 408 A CA -0.020 52.036 52.037 0.032 0.000 0.746 408 A CB 2.325 21.343 19.000 0.030 0.000 1.221 408 A HN 1.269 nan 8.150 nan 0.000 0.443 409 V N 2.635 122.584 119.914 0.058 0.000 2.760 409 V HA 0.546 4.666 4.120 0.000 0.000 0.309 409 V C -1.528 174.643 176.094 0.128 0.000 1.077 409 V CA -0.451 61.891 62.300 0.071 0.000 0.910 409 V CB 1.922 33.760 31.823 0.025 0.000 1.008 409 V HN 0.857 nan 8.190 nan 0.000 0.424 410 F N 6.565 126.504 119.950 -0.018 0.000 2.411 410 F HA 0.715 5.242 4.527 0.000 0.000 0.352 410 F C -0.426 175.356 175.800 -0.029 0.000 1.123 410 F CA -0.778 57.209 58.000 -0.022 0.000 1.044 410 F CB 1.047 40.036 39.000 -0.019 0.000 1.135 410 F HN 0.333 nan 8.300 nan 0.000 0.461 411 I N 6.245 126.424 120.570 -0.653 0.000 2.378 411 I HA 0.344 4.514 4.170 0.000 0.000 0.291 411 I C -0.681 174.944 176.117 -0.820 0.000 0.992 411 I CA -0.713 60.259 61.300 -0.547 0.000 1.154 411 I CB 1.693 39.507 38.000 -0.309 0.000 1.315 411 I HN 0.504 nan 8.210 nan 0.000 0.448 412 K N 6.917 126.975 120.400 -0.570 0.000 2.394 412 K HA 0.492 4.812 4.320 0.000 0.000 0.260 412 K C -0.811 175.633 176.600 -0.260 0.000 0.967 412 K CA -0.733 55.311 56.287 -0.405 0.000 0.855 412 K CB 1.278 33.635 32.500 -0.239 0.000 1.101 412 K HN 0.537 nan 8.250 nan 0.000 0.433 413 R N 3.266 123.631 120.500 -0.225 0.000 2.460 413 R HA 0.245 4.585 4.340 0.000 0.000 0.303 413 R C -0.965 175.229 176.300 -0.176 0.000 0.968 413 R CA -0.410 55.569 56.100 -0.202 0.000 0.889 413 R CB 1.265 31.466 30.300 -0.164 0.000 1.123 413 R HN 0.626 nan 8.270 nan 0.000 0.455 414 Q N 4.073 123.717 119.800 -0.261 0.000 2.340 414 Q HA 0.407 4.747 4.340 0.000 0.000 0.268 414 Q C -1.067 174.806 176.000 -0.212 0.000 1.031 414 Q CA -0.977 54.695 55.803 -0.218 0.000 0.804 414 Q CB 2.573 31.144 28.738 -0.279 0.000 1.286 414 Q HN 0.588 nan 8.270 nan 0.000 0.448 415 I N 0.143 120.734 120.570 0.035 0.000 2.647 415 I HA 0.738 4.908 4.170 0.000 0.000 0.295 415 I C -1.214 175.070 176.117 0.279 0.000 1.078 415 I CA -0.916 60.474 61.300 0.149 0.000 1.048 415 I CB 2.126 40.194 38.000 0.114 0.000 1.239 415 I HN 0.371 nan 8.210 nan 0.000 0.421 416 V N 5.225 125.348 119.914 0.349 0.000 2.709 416 V HA 0.875 4.995 4.120 0.000 0.000 0.308 416 V C -1.118 175.127 176.094 0.252 0.000 1.062 416 V CA 0.075 62.539 62.300 0.274 0.000 0.901 416 V CB 1.448 33.397 31.823 0.210 0.000 1.003 416 V HN 1.299 nan 8.190 nan 0.000 0.425 417 N N 2.840 121.664 118.700 0.206 0.000 3.658 417 N HA 0.320 5.060 4.740 0.000 0.000 0.353 417 N C 0.348 175.926 175.510 0.113 0.000 1.513 417 N CA -0.153 52.989 53.050 0.155 0.000 0.756 417 N CB 0.317 38.884 38.487 0.133 0.000 2.702 417 N HN 0.423 nan 8.380 nan 0.000 0.534 418 E N -0.400 119.841 120.200 0.069 0.000 2.358 418 E HA 0.017 4.367 4.350 0.000 0.000 0.195 418 E C 0.712 177.308 176.600 -0.007 0.000 1.010 418 E CA 1.008 57.445 56.400 0.062 0.000 0.856 418 E CB 0.164 29.895 29.700 0.052 0.000 0.795 418 E HN 0.482 nan 8.360 nan 0.000 0.504 419 Q N -0.969 118.764 119.800 -0.111 0.000 2.389 419 Q HA 0.135 4.475 4.340 0.000 0.000 0.201 419 Q C 0.099 175.948 176.000 -0.252 0.000 0.956 419 Q CA 0.658 56.278 55.803 -0.306 0.000 0.871 419 Q CB 0.281 28.630 28.738 -0.648 0.000 0.990 419 Q HN 0.202 nan 8.270 nan 0.000 0.554 420 Y N -0.975 119.371 120.300 0.076 0.000 2.403 420 Y HA 0.457 5.007 4.550 0.000 0.000 0.323 420 Y C 1.309 177.266 175.900 0.094 0.000 1.226 420 Y CA -0.608 57.551 58.100 0.099 0.000 1.235 420 Y CB 1.248 39.789 38.460 0.134 0.000 1.248 420 Y HN 0.342 nan 8.280 nan 0.000 0.489 421 G N 1.800 110.753 108.800 0.256 0.000 2.258 421 G HA2 -0.387 3.573 3.960 0.000 0.000 0.274 421 G HA3 -0.387 3.573 3.960 0.000 0.000 0.274 421 G C -0.322 174.696 174.900 0.196 0.000 1.021 421 G CA 0.733 45.909 45.100 0.127 0.000 0.798 421 G HN 0.775 nan 8.290 nan 0.000 0.507 422 N N -0.838 117.969 118.700 0.178 0.000 2.690 422 N HA 0.598 5.339 4.740 0.000 0.000 0.255 422 N C 1.195 176.773 175.510 0.112 0.000 1.195 422 N CA 0.227 53.366 53.050 0.148 0.000 0.790 422 N CB 0.321 38.891 38.487 0.138 0.000 1.216 422 N HN 0.279 nan 8.380 nan 0.000 0.528 423 A N 2.036 124.918 122.820 0.102 0.000 2.119 423 A HA -0.080 4.240 4.320 0.000 0.000 0.217 423 A C 1.726 179.261 177.584 -0.082 0.000 1.153 423 A CA 0.383 52.490 52.037 0.117 0.000 0.692 423 A CB -0.566 18.634 19.000 0.334 0.000 0.799 423 A HN 0.890 nan 8.150 nan 0.000 0.458 424 W N 1.094 122.011 121.300 -0.640 0.000 2.354 424 W HA -0.185 4.475 4.660 0.000 0.000 0.315 424 W C 2.336 178.808 176.519 -0.078 0.000 1.206 424 W CA 1.962 58.898 57.345 -0.682 0.000 1.290 424 W CB -0.260 28.792 29.460 -0.680 0.000 1.152 424 W HN 0.301 nan 8.180 nan 0.000 0.489 425 R N 0.295 120.731 120.500 -0.107 0.000 2.103 425 R HA -0.201 4.139 4.340 0.000 0.000 0.242 425 R C 1.685 177.881 176.300 -0.174 0.000 1.142 425 R CA 2.502 58.449 56.100 -0.256 0.000 0.960 425 R CB -0.831 29.419 30.300 -0.083 0.000 0.858 425 R HN 0.260 nan 8.270 nan 0.000 0.439 426 V N -0.355 119.540 119.914 -0.031 0.000 2.591 426 V HA -0.171 3.949 4.120 0.000 0.000 0.249 426 V C 1.944 178.079 176.094 0.068 0.000 1.053 426 V CA 1.453 63.764 62.300 0.019 0.000 1.068 426 V CB -0.778 31.092 31.823 0.078 0.000 0.689 426 V HN 0.519 nan 8.190 nan 0.000 0.462 427 W N 1.777 123.043 121.300 -0.057 0.000 2.342 427 W HA -0.202 4.458 4.660 0.000 0.000 0.297 427 W C 2.231 178.699 176.519 -0.086 0.000 1.213 427 W CA 1.784 59.137 57.345 0.013 0.000 1.251 427 W CB -0.095 29.478 29.460 0.188 0.000 1.136 427 W HN 0.123 nan 8.180 nan 0.000 0.526 428 K N -0.221 119.982 120.400 -0.329 0.000 2.062 428 K HA -0.176 4.144 4.320 0.000 0.000 0.205 428 K C 2.102 178.477 176.600 -0.375 0.000 1.051 428 K CA 1.853 57.814 56.287 -0.543 0.000 0.941 428 K CB -0.402 31.776 32.500 -0.537 0.000 0.719 428 K HN 0.249 nan 8.250 nan 0.000 0.440 429 Q N 0.093 119.747 119.800 -0.243 0.000 2.224 429 Q HA -0.045 4.295 4.340 0.000 0.000 0.203 429 Q C 1.728 177.637 176.000 -0.152 0.000 0.970 429 Q CA 1.102 56.804 55.803 -0.168 0.000 0.865 429 Q CB -0.030 28.644 28.738 -0.107 0.000 0.922 429 Q HN 0.309 nan 8.270 nan 0.000 0.445 430 M N -0.883 118.620 119.600 -0.161 0.000 2.659 430 M HA 0.036 4.516 4.480 0.000 0.000 0.243 430 M C 0.650 176.841 176.300 -0.181 0.000 1.111 430 M CA 0.824 56.049 55.300 -0.125 0.000 1.070 430 M CB 0.461 33.025 32.600 -0.061 0.000 1.525 430 M HN 0.437 nan 8.290 nan 0.000 0.517 431 G N 0.946 109.583 108.800 -0.272 0.000 2.134 431 G HA2 -0.245 3.715 3.960 0.000 0.000 0.209 431 G HA3 -0.245 3.715 3.960 0.000 0.000 0.209 431 G C 0.064 174.707 174.900 -0.428 0.000 0.993 431 G CA -0.236 44.698 45.100 -0.277 0.000 0.669 431 G HN 0.462 nan 8.290 nan 0.000 0.519 432 R N -1.518 118.500 120.500 -0.803 0.000 3.251 432 R HA -0.154 4.186 4.340 0.000 0.000 0.249 432 R C -2.133 173.820 176.300 -0.579 0.000 0.949 432 R CA 0.899 56.170 56.100 -1.381 0.000 0.645 432 R CB -1.627 28.039 30.300 -1.058 0.000 1.065 432 R HN 0.551 nan 8.270 nan 0.000 0.452 433 P HA -0.032 nan 4.420 nan 0.000 0.267 433 P C 0.279 177.688 177.300 0.182 0.000 1.209 433 P CA 0.193 63.289 63.100 -0.007 0.000 0.763 433 P CB 0.607 32.337 31.700 0.050 0.000 0.816 434 R N 2.203 122.622 120.500 -0.135 0.000 2.081 434 R HA -0.033 4.308 4.340 0.000 0.000 0.235 434 R C 0.324 176.268 176.300 -0.594 0.000 1.131 434 R CA 1.438 57.207 56.100 -0.551 0.000 0.960 434 R CB -0.266 29.182 30.300 -1.419 0.000 0.856 434 R HN 0.452 nan 8.270 nan 0.000 0.436 435 F N 1.608 121.657 119.950 0.164 0.000 2.531 435 F HA 0.342 4.869 4.527 -0.000 0.000 0.333 435 F C -2.050 173.804 175.800 0.090 0.000 1.292 435 F CA -3.440 54.628 58.000 0.114 0.000 1.184 435 F CB 0.307 39.356 39.000 0.082 0.000 1.426 435 F HN -0.130 nan 8.300 nan 0.000 0.559 436 P HA 0.185 nan 4.420 nan 0.000 0.272 436 P C 0.211 177.537 177.300 0.042 0.000 1.223 436 P CA -0.148 63.010 63.100 0.096 0.000 0.784 436 P CB 1.168 32.920 31.700 0.088 0.000 0.923 437 S N 1.623 117.345 115.700 0.037 0.000 2.608 437 S HA 0.163 4.633 4.470 0.000 0.000 0.261 437 S C 1.316 175.902 174.600 -0.024 0.000 1.314 437 S CA -0.486 57.727 58.200 0.021 0.000 0.992 437 S CB 0.645 63.863 63.200 0.029 0.000 0.935 437 S HN 0.367 nan 8.310 nan 0.000 0.564 438 R N 0.189 120.683 120.500 -0.009 0.000 2.120 438 R HA -0.103 4.237 4.340 0.000 0.000 0.234 438 R C 2.403 178.694 176.300 -0.014 0.000 1.123 438 R CA 1.556 57.645 56.100 -0.018 0.000 0.975 438 R CB -0.427 29.882 30.300 0.014 0.000 0.866 438 R HN 0.642 nan 8.270 nan 0.000 0.446 439 Q N 0.257 120.059 119.800 0.002 0.000 2.049 439 Q HA -0.019 4.321 4.340 0.000 0.000 0.198 439 Q C 2.145 178.154 176.000 0.014 0.000 0.971 439 Q CA 1.835 57.645 55.803 0.011 0.000 0.833 439 Q CB -0.346 28.402 28.738 0.017 0.000 0.896 439 Q HN 0.335 nan 8.270 nan 0.000 0.434 440 A N -0.117 122.712 122.820 0.015 0.000 1.940 440 A HA -0.173 4.147 4.320 0.000 0.000 0.219 440 A C 2.308 179.908 177.584 0.027 0.000 1.176 440 A CA 1.678 53.735 52.037 0.033 0.000 0.631 440 A CB -0.866 18.162 19.000 0.047 0.000 0.814 440 A HN 0.238 nan 8.150 nan 0.000 0.446 441 V N -0.046 119.845 119.914 -0.037 0.000 2.358 441 V HA -0.173 3.947 4.120 0.000 0.000 0.246 441 V C 2.582 178.669 176.094 -0.012 0.000 1.047 441 V CA 2.093 64.342 62.300 -0.085 0.000 1.035 441 V CB -0.628 31.023 31.823 -0.288 0.000 0.658 441 V HN 0.478 nan 8.190 nan 0.000 0.452 442 E N 0.050 120.250 120.200 0.000 0.000 2.106 442 E HA -0.146 4.204 4.350 0.000 0.000 0.192 442 E C 2.348 178.972 176.600 0.040 0.000 0.984 442 E CA 1.613 58.026 56.400 0.022 0.000 0.806 442 E CB -0.661 29.052 29.700 0.022 0.000 0.750 442 E HN 0.570 nan 8.360 nan 0.000 0.458 443 T N 1.541 116.123 114.554 0.046 0.000 2.746 443 T HA -0.070 4.280 4.350 0.000 0.000 0.267 443 T C 2.070 176.823 174.700 0.089 0.000 1.039 443 T CA 0.780 62.917 62.100 0.062 0.000 1.142 443 T CB -0.212 68.692 68.868 0.059 0.000 0.866 443 T HN 0.101 nan 8.240 nan 0.000 0.444 444 L N 0.567 121.855 121.223 0.108 0.000 2.083 444 L HA -0.094 4.246 4.340 0.000 0.000 0.209 444 L C 2.833 179.787 176.870 0.140 0.000 1.083 444 L CA 1.331 56.267 54.840 0.161 0.000 0.752 444 L CB -0.482 41.706 42.059 0.215 0.000 0.899 444 L HN 0.187 nan 8.230 nan 0.000 0.433 445 R N 0.096 120.651 120.500 0.091 0.000 2.062 445 R HA -0.166 4.174 4.340 0.000 0.000 0.231 445 R C 2.285 178.631 176.300 0.077 0.000 1.136 445 R CA 1.361 57.502 56.100 0.069 0.000 0.948 445 R CB -0.188 30.133 30.300 0.035 0.000 0.845 445 R HN 0.372 nan 8.270 nan 0.000 0.430 446 Q N -0.195 119.647 119.800 0.069 0.000 2.156 446 Q HA -0.197 4.143 4.340 0.000 0.000 0.211 446 Q C 2.078 178.132 176.000 0.091 0.000 0.995 446 Q CA 2.045 57.889 55.803 0.069 0.000 0.877 446 Q CB -0.097 28.678 28.738 0.062 0.000 0.920 446 Q HN 0.248 nan 8.270 nan 0.000 0.416 447 V N -0.084 119.897 119.914 0.111 0.000 2.951 447 V HA -0.057 4.063 4.120 0.000 0.000 0.255 447 V C 1.827 178.016 176.094 0.159 0.000 1.088 447 V CA 1.151 63.533 62.300 0.137 0.000 1.109 447 V CB -0.114 31.788 31.823 0.131 0.000 0.724 447 V HN 0.360 nan 8.190 nan 0.000 0.471 448 A N -1.087 121.831 122.820 0.164 0.000 2.119 448 A HA -0.020 4.300 4.320 0.000 0.000 0.217 448 A C 1.259 178.985 177.584 0.236 0.000 1.153 448 A CA 0.470 52.636 52.037 0.215 0.000 0.692 448 A CB -0.235 18.885 19.000 0.200 0.000 0.799 448 A HN 0.510 nan 8.150 nan 0.000 0.458 449 Q N 0.300 120.187 119.800 0.144 0.000 2.395 449 Q HA 0.273 4.613 4.340 0.000 0.000 0.271 449 Q C -2.502 173.475 176.000 -0.038 0.000 1.026 449 Q CA -2.174 53.678 55.803 0.082 0.000 0.900 449 Q CB -0.228 28.550 28.738 0.067 0.000 1.266 449 Q HN 0.214 nan 8.270 nan 0.000 0.430 450 P HA 0.007 nan 4.420 nan 0.000 0.271 450 P C -0.506 176.788 177.300 -0.010 0.000 1.218 450 P CA -0.141 62.921 63.100 -0.065 0.000 0.780 450 P CB 0.453 32.182 31.700 0.049 0.000 0.901 451 H N 2.516 121.535 119.070 -0.084 0.000 2.848 451 H HA 0.157 4.713 4.556 0.000 0.000 0.317 451 H C -0.770 174.453 175.328 -0.174 0.000 1.046 451 H CA 0.318 56.209 56.048 -0.261 0.000 1.470 451 H CB 0.362 29.715 29.762 -0.680 0.000 1.483 451 H HN 0.052 nan 8.280 nan 0.000 0.548 452 V N 7.613 127.296 119.914 -0.386 0.000 2.435 452 V HA 0.300 4.420 4.120 0.000 0.000 0.290 452 V C 0.189 176.221 176.094 -0.104 0.000 1.030 452 V CA -0.606 61.596 62.300 -0.164 0.000 0.881 452 V CB 1.505 33.246 31.823 -0.137 0.000 0.983 452 V HN 0.739 nan 8.190 nan 0.000 0.445 453 M N 4.309 123.891 119.600 -0.029 0.000 2.259 453 M HA 0.556 5.036 4.480 0.000 0.000 0.304 453 M C -0.149 176.090 176.300 -0.101 0.000 1.019 453 M CA -0.203 55.083 55.300 -0.024 0.000 0.922 453 M CB 2.475 35.072 32.600 -0.005 0.000 1.600 453 M HN 0.875 nan 8.290 nan 0.000 0.433 454 T N -0.621 113.878 114.554 -0.092 0.000 2.940 454 T HA 0.912 5.262 4.350 0.000 0.000 0.288 454 T C -0.887 173.725 174.700 -0.147 0.000 1.045 454 T CA -0.815 61.170 62.100 -0.192 0.000 1.018 454 T CB 2.293 71.141 68.868 -0.032 0.000 1.151 454 T HN 0.802 nan 8.240 nan 0.000 0.529 455 E N 0.097 120.155 120.200 -0.236 0.000 2.401 455 E HA 0.228 4.578 4.350 0.000 0.000 0.283 455 E C -1.739 174.846 176.600 -0.024 0.000 1.053 455 E CA -0.837 55.515 56.400 -0.079 0.000 0.842 455 E CB 1.555 31.203 29.700 -0.087 0.000 1.222 455 E HN 0.735 nan 8.360 nan 0.000 0.429 456 Q N 2.788 122.635 119.800 0.080 0.000 2.278 456 Q HA 0.398 4.738 4.340 0.000 0.000 0.257 456 Q C -1.015 175.007 176.000 0.036 0.000 0.928 456 Q CA -0.612 55.255 55.803 0.107 0.000 0.932 456 Q CB 1.397 30.207 28.738 0.120 0.000 1.221 456 Q HN 0.498 nan 8.270 nan 0.000 0.434 457 R N 2.925 123.439 120.500 0.024 0.000 2.621 457 R HA 0.407 4.747 4.340 0.000 0.000 0.292 457 R C -0.956 175.354 176.300 0.017 0.000 0.969 457 R CA -0.647 55.458 56.100 0.008 0.000 0.887 457 R CB 1.427 31.718 30.300 -0.015 0.000 1.180 457 R HN 0.585 nan 8.270 nan 0.000 0.450 458 R N 1.902 122.410 120.500 0.014 0.000 2.340 458 R HA 0.312 4.652 4.340 0.000 0.000 0.300 458 R C -0.359 175.947 176.300 0.010 0.000 1.069 458 R CA -0.168 55.940 56.100 0.013 0.000 0.984 458 R CB 1.408 31.715 30.300 0.012 0.000 1.003 458 R HN 0.686 nan 8.270 nan 0.000 0.459 459 A N 2.174 125.000 122.820 0.009 0.000 2.466 459 A HA 0.176 4.496 4.320 0.000 0.000 0.238 459 A C 0.029 177.616 177.584 0.005 0.000 1.074 459 A CA -0.037 52.004 52.037 0.007 0.000 0.774 459 A CB 0.340 19.343 19.000 0.006 0.000 1.015 459 A HN 0.745 nan 8.150 nan 0.000 0.498 460 T N -1.619 112.937 114.554 0.003 0.000 2.812 460 T HA 0.571 4.921 4.350 0.000 0.000 0.282 460 T C 0.099 174.795 174.700 -0.007 0.000 0.990 460 T CA 0.661 62.760 62.100 -0.003 0.000 0.960 460 T CB 0.944 69.809 68.868 -0.005 0.000 0.948 460 T HN 2.093 nan 8.240 nan 0.000 0.438 461 D N 0.766 121.161 120.400 -0.008 0.000 2.837 461 D HA 0.025 4.665 4.640 0.000 0.000 0.230 461 D C 1.493 177.788 176.300 -0.008 0.000 1.152 461 D CA 1.342 55.337 54.000 -0.010 0.000 0.736 461 D CB -2.135 38.655 40.800 -0.016 0.000 1.084 461 D HN 2.563 nan 8.370 nan 0.000 0.429 462 G N -2.848 105.950 108.800 -0.004 0.000 2.160 462 G HA2 0.180 4.140 3.960 0.000 0.000 0.251 462 G HA3 0.180 4.140 3.960 0.000 0.000 0.251 462 G C 0.436 175.334 174.900 -0.004 0.000 1.008 462 G CA 0.753 45.852 45.100 -0.002 0.000 0.724 462 G HN 1.850 nan 8.290 nan 0.000 0.514 463 V N -0.135 119.778 119.914 -0.003 0.000 2.841 463 V HA 0.725 4.845 4.120 0.000 0.000 0.310 463 V C -0.533 175.567 176.094 0.009 0.000 1.090 463 V CA -1.012 61.287 62.300 -0.002 0.000 0.930 463 V CB 2.040 33.858 31.823 -0.008 0.000 1.014 463 V HN 0.236 nan 8.190 nan 0.000 0.425 464 I N 3.544 124.120 120.570 0.009 0.000 2.378 464 I HA 0.429 4.599 4.170 0.000 0.000 0.291 464 I C -0.496 175.646 176.117 0.042 0.000 0.992 464 I CA -0.250 61.059 61.300 0.014 0.000 1.154 464 I CB 1.379 39.369 38.000 -0.017 0.000 1.315 464 I HN 0.693 nan 8.210 nan 0.000 0.448 465 H N 7.233 126.270 119.070 -0.055 0.000 2.661 465 H HA 0.530 5.086 4.556 0.000 0.000 0.290 465 H C -1.413 173.876 175.328 -0.065 0.000 1.082 465 H CA -0.380 55.631 56.048 -0.061 0.000 1.234 465 H CB 0.513 30.243 29.762 -0.053 0.000 1.387 465 H HN 0.450 nan 8.280 nan 0.000 0.476 466 L N 4.473 125.477 121.223 -0.364 0.000 2.257 466 L HA 0.241 4.581 4.340 0.000 0.000 0.290 466 L C 0.247 176.851 176.870 -0.443 0.000 1.044 466 L CA -0.668 53.970 54.840 -0.337 0.000 0.810 466 L CB 1.315 43.247 42.059 -0.211 0.000 1.193 466 L HN 0.546 nan 8.230 nan 0.000 0.425 467 S N 5.330 120.792 115.700 -0.397 0.000 2.399 467 S HA 0.541 5.011 4.470 0.000 0.000 0.301 467 S C -0.425 174.067 174.600 -0.181 0.000 1.093 467 S CA -0.465 57.566 58.200 -0.283 0.000 1.077 467 S CB -0.159 62.914 63.200 -0.211 0.000 0.980 467 S HN 0.415 nan 8.310 nan 0.000 0.494 468 I N 5.376 125.850 120.570 -0.159 0.000 2.406 468 I HA 0.401 4.571 4.170 0.000 0.000 0.290 468 I C -0.766 175.292 176.117 -0.098 0.000 0.999 468 I CA -0.825 60.399 61.300 -0.127 0.000 1.124 468 I CB 2.112 40.030 38.000 -0.137 0.000 1.289 468 I HN 0.306 nan 8.210 nan 0.000 0.441 469 V N 7.172 127.040 119.914 -0.076 0.000 2.384 469 V HA 0.458 4.578 4.120 0.000 0.000 0.287 469 V C -0.153 175.917 176.094 -0.039 0.000 1.020 469 V CA -0.642 61.625 62.300 -0.054 0.000 0.850 469 V CB 1.387 33.185 31.823 -0.042 0.000 0.987 469 V HN 0.454 nan 8.190 nan 0.000 0.436 470 L N 4.658 125.862 121.223 -0.032 0.000 2.287 470 L HA 0.539 4.879 4.340 0.000 0.000 0.287 470 L C 0.782 177.657 176.870 0.007 0.000 1.022 470 L CA -0.151 54.684 54.840 -0.008 0.000 0.814 470 L CB 1.815 43.864 42.059 -0.017 0.000 1.217 470 L HN 0.830 nan 8.230 nan 0.000 0.420 471 S N 2.062 117.777 115.700 0.025 0.000 2.641 471 S HA 0.209 4.679 4.470 0.000 0.000 0.261 471 S C -0.020 174.606 174.600 0.043 0.000 1.257 471 S CA -0.850 57.365 58.200 0.025 0.000 0.983 471 S CB 0.771 63.982 63.200 0.019 0.000 0.990 471 S HN 0.554 nan 8.310 nan 0.000 0.572 472 K N 1.038 121.462 120.400 0.041 0.000 2.436 472 K HA -0.025 4.295 4.320 0.000 0.000 0.282 472 K C -0.404 176.244 176.600 0.081 0.000 1.044 472 K CA 0.246 56.565 56.287 0.054 0.000 1.028 472 K CB -0.365 32.162 32.500 0.045 0.000 0.919 472 K HN 0.617 nan 8.250 nan 0.000 0.474 473 N N 2.203 120.964 118.700 0.102 0.000 2.735 473 N HA -0.212 4.528 4.740 0.000 0.000 0.248 473 N C -0.743 174.861 175.510 0.158 0.000 1.083 473 N CA 1.052 54.185 53.050 0.138 0.000 0.703 473 N CB -0.958 37.604 38.487 0.124 0.000 1.005 473 N HN 0.765 nan 8.380 nan 0.000 0.550 474 E N 0.217 120.508 120.200 0.151 0.000 2.313 474 E HA 0.382 4.732 4.350 0.000 0.000 0.276 474 E C -0.550 176.196 176.600 0.243 0.000 1.031 474 E CA -0.496 56.009 56.400 0.174 0.000 0.857 474 E CB 0.871 30.645 29.700 0.123 0.000 1.040 474 E HN 0.053 nan 8.360 nan 0.000 0.408 475 V N 4.119 124.216 119.914 0.305 0.000 2.448 475 V HA 0.406 4.527 4.120 0.000 0.000 0.295 475 V C -0.069 176.267 176.094 0.404 0.000 1.025 475 V CA -0.627 61.917 62.300 0.408 0.000 0.859 475 V CB 1.665 33.758 31.823 0.450 0.000 0.988 475 V HN 0.771 nan 8.190 nan 0.000 0.431 476 T N 5.592 120.273 114.554 0.211 0.000 2.893 476 T HA 0.576 4.926 4.350 0.000 0.000 0.293 476 T C -1.305 173.213 174.700 -0.303 0.000 1.027 476 T CA -0.412 61.640 62.100 -0.079 0.000 0.988 476 T CB 1.354 70.181 68.868 -0.068 0.000 1.043 476 T HN 0.549 nan 8.240 nan 0.000 0.461 477 L N 6.180 126.961 121.223 -0.736 0.000 2.295 477 L HA 0.673 5.013 4.340 0.000 0.000 0.285 477 L C -1.085 175.547 176.870 -0.395 0.000 1.035 477 L CA -0.868 53.588 54.840 -0.640 0.000 0.806 477 L CB 0.905 42.352 42.059 -1.020 0.000 1.214 477 L HN 0.685 nan 8.230 nan 0.000 0.426 478 I N 4.424 124.830 120.570 -0.275 0.000 2.466 478 I HA 0.335 4.505 4.170 0.000 0.000 0.289 478 I C -0.732 175.279 176.117 -0.176 0.000 1.026 478 I CA -0.555 60.614 61.300 -0.217 0.000 1.078 478 I CB 2.136 40.023 38.000 -0.188 0.000 1.249 478 I HN 0.568 nan 8.210 nan 0.000 0.429 479 E N 6.974 127.076 120.200 -0.162 0.000 2.199 479 E HA 0.578 4.928 4.350 0.000 0.000 0.265 479 E C -1.092 175.439 176.600 -0.114 0.000 0.882 479 E CA -0.608 55.726 56.400 -0.110 0.000 0.759 479 E CB 2.892 32.550 29.700 -0.070 0.000 1.148 479 E HN 0.443 nan 8.360 nan 0.000 0.412 480 I N 2.739 123.265 120.570 -0.073 0.000 2.382 480 I HA 0.254 4.424 4.170 0.000 0.000 0.285 480 I C -0.250 175.869 176.117 0.003 0.000 1.007 480 I CA -0.370 60.897 61.300 -0.056 0.000 1.142 480 I CB 1.214 39.180 38.000 -0.057 0.000 1.289 480 I HN 0.403 nan 8.210 nan 0.000 0.453 481 E N 4.351 124.584 120.200 0.056 0.000 2.221 481 E HA 0.306 4.656 4.350 0.000 0.000 0.268 481 E C -0.691 175.968 176.600 0.098 0.000 0.933 481 E CA -0.876 55.580 56.400 0.093 0.000 0.809 481 E CB 1.718 31.508 29.700 0.150 0.000 1.190 481 E HN 0.449 nan 8.360 nan 0.000 0.406 482 Q N 1.546 121.386 119.800 0.067 0.000 2.286 482 Q HA 0.060 4.400 4.340 0.000 0.000 0.290 482 Q C -1.016 175.020 176.000 0.060 0.000 1.049 482 Q CA -0.085 55.751 55.803 0.055 0.000 0.923 482 Q CB 0.530 29.289 28.738 0.036 0.000 1.183 482 Q HN 0.261 nan 8.270 nan 0.000 0.383 483 V N 6.084 126.033 119.914 0.058 0.000 2.385 483 V HA 0.231 4.351 4.120 0.000 0.000 0.269 483 V C -0.189 175.917 176.094 0.020 0.000 1.043 483 V CA -0.385 61.937 62.300 0.036 0.000 0.906 483 V CB 0.971 32.822 31.823 0.047 0.000 0.995 483 V HN 0.741 nan 8.190 nan 0.000 0.467 484 R N 3.017 123.522 120.500 0.008 0.000 2.870 484 R HA 0.248 4.588 4.340 0.000 0.000 0.254 484 R C -0.198 176.108 176.300 0.010 0.000 1.392 484 R CA -0.460 55.646 56.100 0.009 0.000 1.322 484 R CB -0.064 30.240 30.300 0.006 0.000 1.205 484 R HN 0.596 nan 8.270 nan 0.000 0.597 485 D N 2.181 122.591 120.400 0.015 0.000 2.487 485 D HA -0.080 4.560 4.640 0.000 0.000 0.243 485 D C 0.228 176.554 176.300 0.043 0.000 1.154 485 D CA 0.598 54.612 54.000 0.022 0.000 0.876 485 D CB 0.771 41.583 40.800 0.021 0.000 1.161 485 D HN 0.489 nan 8.370 nan 0.000 0.478 486 E N 1.619 121.865 120.200 0.077 0.000 2.501 486 E HA 0.026 4.376 4.350 0.000 0.000 0.201 486 E C 1.141 177.891 176.600 0.250 0.000 1.016 486 E CA -0.008 56.468 56.400 0.128 0.000 0.920 486 E CB 0.453 30.239 29.700 0.143 0.000 1.023 486 E HN 0.423 nan 8.360 nan 0.000 0.474 487 T N 0.842 115.506 114.554 0.184 0.000 2.821 487 T HA -0.169 4.181 4.350 0.000 0.000 0.267 487 T C 2.206 177.034 174.700 0.213 0.000 1.046 487 T CA 1.598 63.812 62.100 0.191 0.000 1.139 487 T CB -0.143 68.737 68.868 0.018 0.000 0.871 487 T HN 0.273 nan 8.240 nan 0.000 0.454 488 S N 2.054 117.827 115.700 0.121 0.000 2.400 488 S HA -0.191 4.279 4.470 0.000 0.000 0.232 488 S C 2.279 176.927 174.600 0.081 0.000 1.025 488 S CA 1.766 60.016 58.200 0.082 0.000 0.993 488 S CB -1.259 61.968 63.200 0.046 0.000 0.808 488 S HN 0.719 nan 8.310 nan 0.000 0.478 489 T N -1.771 112.827 114.554 0.072 0.000 2.915 489 T HA -0.050 4.300 4.350 0.000 0.000 0.269 489 T C 0.568 175.227 174.700 -0.068 0.000 1.071 489 T CA 0.409 62.490 62.100 -0.032 0.000 1.132 489 T CB -0.957 67.836 68.868 -0.125 0.000 0.878 489 T HN 0.482 nan 8.240 nan 0.000 0.479 490 Y N 2.604 122.896 120.300 -0.013 0.000 2.734 490 Y HA 0.443 4.993 4.550 0.000 0.000 0.353 490 Y C 0.368 176.262 175.900 -0.010 0.000 1.244 490 Y CA -1.099 56.993 58.100 -0.014 0.000 1.950 490 Y CB -0.859 37.590 38.460 -0.017 0.000 2.028 490 Y HN -0.019 nan 8.280 nan 0.000 0.421 491 V N 1.673 121.638 119.914 0.086 0.000 2.529 491 V HA 0.215 4.335 4.120 0.000 0.000 0.292 491 V C 1.232 177.363 176.094 0.060 0.000 1.028 491 V CA 1.215 63.550 62.300 0.058 0.000 1.074 491 V CB 0.436 32.273 31.823 0.023 0.000 0.958 491 V HN 0.981 nan 8.190 nan 0.000 0.481 492 G N 4.064 112.896 108.800 0.053 0.000 2.195 492 G HA2 -0.243 3.718 3.960 0.000 0.000 0.246 492 G HA3 -0.243 3.718 3.960 0.000 0.000 0.246 492 G C 0.165 175.093 174.900 0.047 0.000 0.984 492 G CA 0.152 45.277 45.100 0.042 0.000 0.633 492 G HN 0.807 nan 8.290 nan 0.000 0.525 493 L N 1.350 122.614 121.223 0.068 0.000 2.559 493 L HA 0.487 4.827 4.340 0.000 0.000 0.274 493 L C -0.383 176.494 176.870 0.012 0.000 1.205 493 L CA 0.734 55.600 54.840 0.043 0.000 0.907 493 L CB 0.624 42.703 42.059 0.033 0.000 1.153 493 L HN 0.211 nan 8.230 nan 0.000 0.490 494 D N 3.107 123.508 120.400 0.002 0.000 2.452 494 D HA 0.129 4.769 4.640 0.000 0.000 0.226 494 D C 0.076 176.378 176.300 0.003 0.000 1.366 494 D CA -0.439 53.563 54.000 0.003 0.000 0.986 494 D CB 1.095 41.903 40.800 0.014 0.000 1.420 494 D HN 0.531 nan 8.370 nan 0.000 0.583 495 D N 2.122 122.518 120.400 -0.006 0.000 2.263 495 D HA -0.052 4.588 4.640 0.000 0.000 0.208 495 D C 2.007 178.356 176.300 0.081 0.000 0.971 495 D CA 1.060 55.066 54.000 0.010 0.000 0.867 495 D CB 0.018 40.813 40.800 -0.007 0.000 0.929 495 D HN 0.637 nan 8.370 nan 0.000 0.492 496 G N 0.659 109.497 108.800 0.062 0.000 2.564 496 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 496 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 496 G C 1.213 176.146 174.900 0.055 0.000 1.124 496 G CA 0.349 45.486 45.100 0.062 0.000 0.764 496 G HN 0.212 nan 8.290 nan 0.000 0.550 497 E N -0.233 119.998 120.200 0.051 0.000 2.463 497 E HA 0.168 4.518 4.350 0.000 0.000 0.193 497 E C 0.334 176.970 176.600 0.060 0.000 1.041 497 E CA -0.114 56.312 56.400 0.044 0.000 0.879 497 E CB 0.581 30.299 29.700 0.031 0.000 0.997 497 E HN 0.461 nan 8.360 nan 0.000 0.478 498 I N 1.435 122.065 120.570 0.099 0.000 2.359 498 I HA 0.101 4.271 4.170 0.000 0.000 0.294 498 I C 0.392 176.623 176.117 0.189 0.000 0.987 498 I CA -0.684 60.707 61.300 0.151 0.000 1.225 498 I CB 1.361 39.470 38.000 0.182 0.000 1.366 498 I HN -0.286 nan 8.210 nan 0.000 0.466 499 T N 4.769 119.401 114.554 0.129 0.000 2.591 499 T HA -0.095 4.256 4.350 0.000 0.000 0.245 499 T C 1.077 175.758 174.700 -0.032 0.000 1.031 499 T CA 1.252 63.387 62.100 0.058 0.000 1.187 499 T CB -0.166 68.736 68.868 0.056 0.000 1.014 499 T HN 1.123 nan 8.240 nan 0.000 0.488 500 S N 1.269 116.886 115.700 -0.139 0.000 2.105 500 S HA -0.223 4.247 4.470 0.000 0.000 0.242 500 S C 0.234 174.547 174.600 -0.478 0.000 1.128 500 S CA 0.869 58.864 58.200 -0.342 0.000 1.482 500 S CB -2.111 60.810 63.200 -0.464 0.000 1.865 500 S HN 0.697 nan 8.310 nan 0.000 0.577 501 Y N 3.249 123.546 120.300 -0.006 0.000 2.326 501 Y HA 0.705 5.255 4.550 0.000 0.000 0.324 501 Y C 1.266 177.161 175.900 -0.009 0.000 1.291 501 Y CA 0.296 58.391 58.100 -0.009 0.000 1.348 501 Y CB 1.192 39.644 38.460 -0.013 0.000 1.294 501 Y HN 0.655 nan 8.280 nan 0.000 0.525 502 S N 0.000 115.785 115.700 0.141 0.000 2.498 502 S HA 0.000 4.470 4.470 0.000 0.000 0.327 502 S CA 0.000 58.239 58.200 0.065 0.000 1.107 502 S CB 0.000 63.219 63.200 0.031 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517