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_H 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 0.000 174.860 174.900 -0.066 0.000 0.946 2 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 3 V N -0.098 119.777 119.914 -0.066 0.000 2.532 3 V HA 0.736 4.856 4.120 0.000 0.000 0.295 3 V C -0.103 175.911 176.094 -0.133 0.000 1.041 3 V CA -0.799 61.450 62.300 -0.085 0.000 0.926 3 V CB 1.597 33.385 31.823 -0.058 0.000 0.992 3 V HN 0.673 nan 8.190 nan 0.000 0.457 4 V N 3.900 123.696 119.914 -0.198 0.000 2.419 4 V HA 0.373 4.493 4.120 0.000 0.000 0.287 4 V C -0.453 175.452 176.094 -0.316 0.000 1.017 4 V CA -0.795 61.292 62.300 -0.355 0.000 0.844 4 V CB 1.672 33.145 31.823 -0.582 0.000 1.011 4 V HN 0.876 nan 8.190 nan 0.000 0.429 5 N N 3.809 122.360 118.700 -0.248 0.000 2.406 5 N HA 0.255 4.995 4.740 0.000 0.000 0.251 5 N C -0.326 175.062 175.510 -0.203 0.000 1.069 5 N CA -0.149 52.794 53.050 -0.179 0.000 0.947 5 N CB 2.067 40.495 38.487 -0.099 0.000 1.111 5 N HN 0.397 nan 8.380 nan 0.000 0.497 6 V N 4.835 124.632 119.914 -0.196 0.000 2.427 6 V HA 0.179 4.299 4.120 0.000 0.000 0.268 6 V C -1.772 174.290 176.094 -0.053 0.000 1.046 6 V CA -1.430 60.790 62.300 -0.134 0.000 0.970 6 V CB 0.747 32.495 31.823 -0.125 0.000 1.001 6 V HN 0.445 nan 8.190 nan 0.000 0.476 7 P HA 0.123 nan 4.420 nan 0.000 0.268 7 P C 0.831 178.131 177.300 0.001 0.000 1.208 7 P CA 0.143 63.249 63.100 0.010 0.000 0.777 7 P CB 0.591 32.316 31.700 0.041 0.000 0.875 8 S N -0.077 115.620 115.700 -0.005 0.000 2.402 8 S HA -0.042 4.428 4.470 0.000 0.000 0.229 8 S C 0.750 175.353 174.600 0.005 0.000 1.021 8 S CA 1.073 59.269 58.200 -0.006 0.000 0.974 8 S CB -0.425 62.770 63.200 -0.008 0.000 0.800 8 S HN 0.531 nan 8.310 nan 0.000 0.484 9 N N -0.575 118.133 118.700 0.014 0.000 2.380 9 N HA 0.545 5.285 4.740 0.000 0.000 0.290 9 N C -0.778 174.750 175.510 0.030 0.000 1.236 9 N CA -0.382 52.681 53.050 0.021 0.000 0.780 9 N CB 2.145 40.643 38.487 0.018 0.000 1.438 9 N HN 0.239 nan 8.380 nan 0.000 0.491 10 G N 0.280 109.100 108.800 0.034 0.000 2.643 10 G HA2 0.272 4.232 3.960 0.000 0.000 0.305 10 G HA3 0.272 4.232 3.960 0.000 0.000 0.305 10 G C 0.503 175.426 174.900 0.038 0.000 1.387 10 G CA -0.263 44.861 45.100 0.040 0.000 0.982 10 G HN 0.491 nan 8.290 nan 0.000 0.501 11 R N 1.173 121.693 120.500 0.034 0.000 2.061 11 R HA -0.021 4.319 4.340 0.000 0.000 0.230 11 R C 0.966 177.288 176.300 0.038 0.000 1.140 11 R CA 1.279 57.398 56.100 0.031 0.000 0.940 11 R CB -0.148 30.167 30.300 0.026 0.000 0.839 11 R HN 0.519 nan 8.270 nan 0.000 0.429 12 E N 1.608 121.833 120.200 0.042 0.000 2.366 12 E HA 0.095 4.445 4.350 0.000 0.000 0.266 12 E C -0.583 176.063 176.600 0.076 0.000 1.051 12 E CA -0.096 56.335 56.400 0.051 0.000 0.884 12 E CB 0.871 30.599 29.700 0.047 0.000 1.006 12 E HN 0.246 nan 8.360 nan 0.000 0.417 13 K N 1.558 122.008 120.400 0.084 0.000 2.156 13 K HA 0.229 4.549 4.320 0.000 0.000 0.271 13 K C -0.271 176.437 176.600 0.180 0.000 0.995 13 K CA -0.701 55.657 56.287 0.119 0.000 0.890 13 K CB 0.843 33.395 32.500 0.085 0.000 1.073 13 K HN 0.325 nan 8.250 nan 0.000 0.454 14 F N 4.951 124.949 119.950 0.081 0.000 2.494 14 F HA 0.056 4.583 4.527 0.000 0.000 0.369 14 F C 0.173 176.074 175.800 0.169 0.000 1.098 14 F CA -0.211 57.862 58.000 0.121 0.000 1.154 14 F CB 0.130 39.206 39.000 0.126 0.000 1.103 14 F HN 0.327 nan 8.300 nan 0.000 0.549 15 K N 5.160 125.366 120.400 -0.323 0.000 2.117 15 K HA 0.269 4.589 4.320 0.000 0.000 0.240 15 K C 0.173 176.569 176.600 -0.341 0.000 1.031 15 K CA -0.877 55.272 56.287 -0.229 0.000 0.909 15 K CB 0.869 33.301 32.500 -0.113 0.000 1.097 15 K HN 0.509 nan 8.250 nan 0.000 0.492 16 K N 1.006 121.320 120.400 -0.142 0.000 2.520 16 K HA 0.051 4.371 4.320 0.000 0.000 0.205 16 K C 0.440 176.870 176.600 -0.284 0.000 1.035 16 K CA -0.097 56.080 56.287 -0.183 0.000 1.188 16 K CB -0.042 32.380 32.500 -0.130 0.000 0.894 16 K HN 0.414 nan 8.250 nan 0.000 0.497 17 N N 1.183 119.811 118.700 -0.121 0.000 2.149 17 N HA -0.208 4.532 4.740 0.000 0.000 0.188 17 N C 1.304 176.693 175.510 -0.202 0.000 1.019 17 N CA 1.107 54.126 53.050 -0.051 0.000 0.857 17 N CB -0.194 38.376 38.487 0.138 0.000 0.997 17 N HN 0.512 nan 8.380 nan 0.000 0.426 18 W N 2.183 123.304 121.300 -0.297 0.000 2.421 18 W HA -0.083 4.577 4.660 -0.000 0.000 0.270 18 W C 0.338 176.701 176.519 -0.259 0.000 1.233 18 W CA 0.856 57.761 57.345 -0.732 0.000 1.226 18 W CB -0.488 28.825 29.460 -0.245 0.000 1.121 18 W HN 0.235 nan 8.180 nan 0.000 0.579 19 K N -1.109 118.704 120.400 -0.979 0.000 2.564 19 K HA 0.145 4.465 4.320 0.000 0.000 0.205 19 K C 1.101 177.576 176.600 -0.209 0.000 1.053 19 K CA -0.535 55.344 56.287 -0.681 0.000 1.072 19 K CB -1.000 30.463 32.500 -1.729 0.000 0.822 19 K HN -0.091 nan 8.250 nan 0.000 0.497 20 F N 1.171 120.966 119.950 -0.258 0.000 2.171 20 F HA 0.016 4.543 4.527 0.000 0.000 0.300 20 F C 0.476 176.313 175.800 0.062 0.000 1.090 20 F CA 0.365 58.312 58.000 -0.089 0.000 1.293 20 F CB 0.277 39.206 39.000 -0.119 0.000 1.013 20 F HN 0.286 nan 8.300 nan 0.000 0.486 21 C N -0.070 119.288 119.300 0.097 0.000 2.994 21 C HA 0.751 5.211 4.460 0.000 0.000 0.305 21 C C -0.903 173.896 174.990 -0.319 0.000 1.251 21 C CA -0.828 58.141 59.018 -0.081 0.000 1.478 21 C CB 0.902 28.640 27.740 -0.003 0.000 1.922 21 C HN 0.044 nan 8.230 nan 0.000 0.472 22 V N 2.868 122.409 119.914 -0.622 0.000 3.078 22 V HA 0.908 5.028 4.120 0.000 0.000 0.311 22 V C 0.418 176.252 176.094 -0.433 0.000 1.138 22 V CA 0.488 62.300 62.300 -0.815 0.000 1.007 22 V CB 2.229 32.980 31.823 -1.785 0.000 1.045 22 V HN 1.260 nan 8.190 nan 0.000 0.432 23 G N 1.145 109.776 108.800 -0.280 0.000 2.504 23 G HA2 0.601 4.561 3.960 0.000 0.000 0.288 23 G HA3 0.601 4.561 3.960 0.000 0.000 0.288 23 G C -0.469 174.252 174.900 -0.298 0.000 1.182 23 G CA 0.192 45.183 45.100 -0.182 0.000 0.894 23 G HN 1.021 nan 8.290 nan 0.000 0.521 24 T N -1.360 112.939 114.554 -0.424 0.000 2.894 24 T HA 0.624 4.974 4.350 0.000 0.000 0.309 24 T C 0.694 175.165 174.700 -0.381 0.000 1.208 24 T CA 0.361 62.330 62.100 -0.219 0.000 1.016 24 T CB 1.126 70.088 68.868 0.158 0.000 1.192 24 T HN 0.995 nan 8.240 nan 0.000 0.491 25 G N 1.818 110.537 108.800 -0.135 0.000 2.647 25 G HA2 0.391 4.351 3.960 0.000 0.000 0.271 25 G HA3 0.391 4.351 3.960 0.000 0.000 0.271 25 G C 0.125 174.933 174.900 -0.153 0.000 1.300 25 G CA -0.670 44.271 45.100 -0.265 0.000 0.997 25 G HN 1.073 nan 8.290 nan 0.000 0.533 26 R N -0.484 119.824 120.500 -0.319 0.000 2.679 26 R HA 0.093 4.433 4.340 0.000 0.000 0.268 26 R C 1.104 177.294 176.300 -0.184 0.000 1.044 26 R CA -0.636 55.301 56.100 -0.273 0.000 1.105 26 R CB 0.373 30.199 30.300 -0.790 0.000 0.989 26 R HN 0.324 nan 8.270 nan 0.000 0.447 27 L N 2.642 123.810 121.223 -0.091 0.000 2.137 27 L HA -0.193 4.147 4.340 0.000 0.000 0.213 27 L C 2.435 179.156 176.870 -0.248 0.000 1.085 27 L CA 2.282 57.064 54.840 -0.097 0.000 0.760 27 L CB -1.372 40.676 42.059 -0.019 0.000 0.893 27 L HN 1.098 nan 8.230 nan 0.000 0.434 28 G N 0.229 108.871 108.800 -0.263 0.000 2.469 28 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 28 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 28 G C 1.660 176.334 174.900 -0.376 0.000 1.136 28 G CA 0.512 45.433 45.100 -0.298 0.000 0.759 28 G HN 0.343 nan 8.290 nan 0.000 0.562 29 L N 0.605 121.605 121.223 -0.373 0.000 2.376 29 L HA 0.062 4.402 4.340 0.000 0.000 0.219 29 L C 3.230 179.696 176.870 -0.673 0.000 1.133 29 L CA 0.465 55.100 54.840 -0.342 0.000 0.816 29 L CB -0.274 41.698 42.059 -0.145 0.000 0.933 29 L HN 0.299 nan 8.230 nan 0.000 0.449 30 A N 0.428 122.603 122.820 -1.075 0.000 2.076 30 A HA -0.151 4.169 4.320 0.000 0.000 0.220 30 A C 2.214 179.377 177.584 -0.701 0.000 1.160 30 A CA 1.189 52.326 52.037 -1.499 0.000 0.653 30 A CB -0.536 17.890 19.000 -0.957 0.000 0.801 30 A HN 0.418 nan 8.150 nan 0.000 0.455 31 L N -0.767 120.138 121.223 -0.531 0.000 2.131 31 L HA -0.143 4.197 4.340 0.000 0.000 0.210 31 L C 1.234 177.944 176.870 -0.267 0.000 1.092 31 L CA 0.446 55.051 54.840 -0.391 0.000 0.759 31 L CB -0.548 41.213 42.059 -0.497 0.000 0.903 31 L HN 0.475 nan 8.230 nan 0.000 0.435 32 Q N 0.720 120.373 119.800 -0.244 0.000 2.330 32 Q HA -0.078 4.262 4.340 0.000 0.000 0.279 32 Q C 1.156 177.121 176.000 -0.057 0.000 1.024 32 Q CA 0.073 55.799 55.803 -0.129 0.000 0.900 32 Q CB 0.883 29.561 28.738 -0.100 0.000 1.221 32 Q HN 0.054 nan 8.270 nan 0.000 0.396 33 K N 2.745 123.121 120.400 -0.041 0.000 2.209 33 K HA -0.225 4.095 4.320 0.000 0.000 0.204 33 K C 1.346 177.961 176.600 0.025 0.000 1.048 33 K CA 1.513 57.800 56.287 -0.001 0.000 0.940 33 K CB 0.296 32.794 32.500 -0.005 0.000 0.729 33 K HN 0.563 nan 8.250 nan 0.000 0.451 34 E N -0.183 120.001 120.200 -0.027 0.000 2.106 34 E HA -0.187 4.163 4.350 0.000 0.000 0.192 34 E C 1.846 178.373 176.600 -0.122 0.000 0.984 34 E CA 1.218 57.559 56.400 -0.099 0.000 0.806 34 E CB -0.395 29.165 29.700 -0.233 0.000 0.750 34 E HN 0.441 nan 8.360 nan 0.000 0.458 35 Y N 0.265 120.451 120.300 -0.191 0.000 2.133 35 Y HA -0.130 4.420 4.550 0.000 0.000 0.287 35 Y C 1.872 177.866 175.900 0.156 0.000 1.134 35 Y CA 1.507 59.554 58.100 -0.088 0.000 1.133 35 Y CB -0.069 38.367 38.460 -0.040 0.000 0.987 35 Y HN 0.006 nan 8.280 nan 0.000 0.502 36 L N 0.237 121.736 121.223 0.459 0.000 2.079 36 L HA -0.266 4.074 4.340 0.000 0.000 0.210 36 L C 1.947 178.955 176.870 0.231 0.000 1.081 36 L CA 1.408 56.439 54.840 0.318 0.000 0.752 36 L CB -0.615 41.543 42.059 0.165 0.000 0.896 36 L HN 0.300 nan 8.230 nan 0.000 0.433 37 D N -0.956 119.575 120.400 0.217 0.000 2.117 37 D HA -0.175 4.465 4.640 0.000 0.000 0.197 37 D C 2.106 178.550 176.300 0.241 0.000 0.987 37 D CA 1.199 55.319 54.000 0.200 0.000 0.829 37 D CB -0.265 40.652 40.800 0.195 0.000 0.961 37 D HN 0.441 nan 8.370 nan 0.000 0.460 38 H N 0.102 119.231 119.070 0.098 0.000 2.319 38 H HA -0.065 4.491 4.556 0.000 0.000 0.299 38 H C 2.356 177.845 175.328 0.268 0.000 1.092 38 H CA 0.496 56.629 56.048 0.141 0.000 1.302 38 H CB 0.027 29.815 29.762 0.043 0.000 1.373 38 H HN 0.107 nan 8.280 nan 0.000 0.497 39 L N 0.987 122.424 121.223 0.356 0.000 2.056 39 L HA -0.187 4.153 4.340 0.000 0.000 0.207 39 L C 2.649 179.517 176.870 -0.004 0.000 1.078 39 L CA 1.240 56.038 54.840 -0.071 0.000 0.749 39 L CB -0.270 41.666 42.059 -0.205 0.000 0.901 39 L HN 0.220 nan 8.230 nan 0.000 0.433 40 K N -0.152 120.286 120.400 0.065 0.000 2.032 40 K HA -0.269 4.051 4.320 0.000 0.000 0.209 40 K C 2.130 178.766 176.600 0.060 0.000 1.048 40 K CA 1.586 57.900 56.287 0.046 0.000 0.927 40 K CB -0.160 32.376 32.500 0.060 0.000 0.712 40 K HN 0.108 nan 8.250 nan 0.000 0.441 41 L N 1.083 122.359 121.223 0.088 0.000 1.989 41 L HA -0.181 4.159 4.340 0.000 0.000 0.211 41 L C 2.150 179.151 176.870 0.219 0.000 1.071 41 L CA 1.552 56.462 54.840 0.117 0.000 0.749 41 L CB -0.783 41.294 42.059 0.029 0.000 0.890 41 L HN 0.046 nan 8.230 nan 0.000 0.431 42 V N -0.311 119.749 119.914 0.243 0.000 2.324 42 V HA -0.312 3.808 4.120 0.000 0.000 0.250 42 V C 2.649 178.764 176.094 0.035 0.000 1.060 42 V CA 1.901 64.337 62.300 0.227 0.000 1.042 42 V CB -0.536 31.433 31.823 0.244 0.000 0.650 42 V HN 0.586 nan 8.190 nan 0.000 0.450 43 Q N -0.768 119.027 119.800 -0.007 0.000 2.245 43 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 43 Q C 2.138 178.107 176.000 -0.051 0.000 0.955 43 Q CA 0.995 56.755 55.803 -0.071 0.000 0.870 43 Q CB -0.078 28.605 28.738 -0.092 0.000 0.945 43 Q HN 0.728 nan 8.270 nan 0.000 0.461 44 E N 0.104 120.306 120.200 0.003 0.000 2.208 44 E HA -0.103 4.247 4.350 0.000 0.000 0.193 44 E C 1.575 178.192 176.600 0.028 0.000 0.988 44 E CA 0.654 57.066 56.400 0.020 0.000 0.828 44 E CB 0.308 30.038 29.700 0.050 0.000 0.763 44 E HN 0.017 nan 8.360 nan 0.000 0.478 45 K N -0.152 120.271 120.400 0.038 0.000 2.287 45 K HA 0.245 4.565 4.320 0.000 0.000 0.199 45 K C 0.586 177.136 176.600 -0.084 0.000 1.061 45 K CA 0.432 56.741 56.287 0.036 0.000 0.976 45 K CB 0.853 33.451 32.500 0.163 0.000 0.898 45 K HN 0.060 nan 8.250 nan 0.000 0.492 46 I N 0.317 120.766 120.570 -0.202 0.000 2.447 46 I HA 0.333 4.503 4.170 0.000 0.000 0.287 46 I C 0.019 175.859 176.117 -0.462 0.000 1.023 46 I CA -1.057 60.027 61.300 -0.361 0.000 1.083 46 I CB 2.201 39.827 38.000 -0.623 0.000 1.245 46 I HN -0.098 nan 8.210 nan 0.000 0.434 47 G N 6.175 114.723 108.800 -0.420 0.000 2.696 47 G HA2 0.496 4.456 3.960 0.000 0.000 0.329 47 G HA3 0.496 4.456 3.960 0.000 0.000 0.329 47 G C -0.524 174.100 174.900 -0.460 0.000 0.973 47 G CA -0.236 44.653 45.100 -0.351 0.000 1.257 47 G HN 0.370 nan 8.290 nan 0.000 0.456 48 F N 0.547 120.317 119.950 -0.299 0.000 2.471 48 F HA 0.293 4.820 4.527 0.000 0.000 0.353 48 F C 1.802 177.357 175.800 -0.409 0.000 1.113 48 F CA -0.329 57.453 58.000 -0.362 0.000 1.262 48 F CB 1.642 40.418 39.000 -0.372 0.000 1.146 48 F HN 0.330 nan 8.300 nan 0.000 0.578 49 R N 1.070 121.416 120.500 -0.257 0.000 2.189 49 R HA 0.113 4.453 4.340 0.000 0.000 0.203 49 R C -0.846 174.880 176.300 -0.956 0.000 1.012 49 R CA 0.539 56.324 56.100 -0.525 0.000 1.015 49 R CB 0.260 30.281 30.300 -0.465 0.000 0.938 49 R HN 0.500 nan 8.270 nan 0.000 0.472 50 Y N -0.703 119.259 120.300 -0.563 0.000 2.545 50 Y HA 0.496 5.046 4.550 0.000 0.000 0.348 50 Y C -0.725 174.878 175.900 -0.496 0.000 1.002 50 Y CA -1.143 56.622 58.100 -0.558 0.000 1.039 50 Y CB 2.042 40.153 38.460 -0.581 0.000 1.271 50 Y HN -0.178 nan 8.280 nan 0.000 0.467 51 I N 2.801 123.133 120.570 -0.396 0.000 2.534 51 I HA 0.513 4.683 4.170 0.000 0.000 0.288 51 I C -1.419 174.509 176.117 -0.314 0.000 1.077 51 I CA -0.751 60.260 61.300 -0.481 0.000 1.051 51 I CB 1.034 38.553 38.000 -0.803 0.000 1.234 51 I HN 0.557 nan 8.210 nan 0.000 0.425 52 R N 6.106 126.472 120.500 -0.224 0.000 2.388 52 R HA 0.676 5.016 4.340 0.000 0.000 0.314 52 R C -1.067 175.210 176.300 -0.039 0.000 0.959 52 R CA -0.416 55.608 56.100 -0.127 0.000 0.851 52 R CB 1.487 31.624 30.300 -0.272 0.000 1.168 52 R HN 0.879 nan 8.270 nan 0.000 0.472 53 G N 2.131 110.922 108.800 -0.015 0.000 2.818 53 G HA2 0.425 4.385 3.960 0.000 0.000 0.286 53 G HA3 0.425 4.385 3.960 0.000 0.000 0.286 53 G C -0.953 173.960 174.900 0.021 0.000 1.364 53 G CA -0.427 44.694 45.100 0.036 0.000 0.938 53 G HN 0.547 nan 8.290 nan 0.000 0.490 54 H N -1.221 117.983 119.070 0.223 0.000 2.499 54 H HA 0.470 5.026 4.556 0.000 0.000 0.352 54 H C 1.247 176.626 175.328 0.085 0.000 1.237 54 H CA 0.683 56.813 56.048 0.135 0.000 1.343 54 H CB 1.389 31.421 29.762 0.450 0.000 1.578 54 H HN 1.199 nan 8.280 nan 0.000 0.577 55 G N 0.766 109.714 108.800 0.246 0.000 2.160 55 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 55 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 55 G C 1.055 176.066 174.900 0.184 0.000 1.022 55 G CA 0.617 45.885 45.100 0.280 0.000 0.741 55 G HN 0.519 nan 8.290 nan 0.000 0.508 56 L N -0.180 121.156 121.223 0.188 0.000 1.989 56 L HA 0.127 4.467 4.340 0.000 0.000 0.211 56 L C 2.394 179.433 176.870 0.283 0.000 1.071 56 L CA 2.579 57.554 54.840 0.225 0.000 0.749 56 L CB -0.359 41.848 42.059 0.247 0.000 0.890 56 L HN 0.393 nan 8.230 nan 0.000 0.431 57 L N -0.853 120.571 121.223 0.335 0.000 2.592 57 L HA 0.152 4.492 4.340 0.000 0.000 0.227 57 L C 0.977 178.079 176.870 0.387 0.000 1.127 57 L CA -0.373 54.685 54.840 0.362 0.000 0.884 57 L CB -0.409 41.895 42.059 0.408 0.000 1.065 57 L HN 0.097 nan 8.230 nan 0.000 0.457 58 S N -0.340 115.593 115.700 0.389 0.000 2.624 58 S HA 0.068 4.538 4.470 0.000 0.000 0.263 58 S C 0.750 175.542 174.600 0.320 0.000 1.287 58 S CA -0.583 57.876 58.200 0.431 0.000 0.990 58 S CB 1.061 64.626 63.200 0.608 0.000 0.950 58 S HN 0.175 nan 8.310 nan 0.000 0.561 59 D N 0.834 121.415 120.400 0.302 0.000 2.333 59 D HA -0.064 4.576 4.640 0.000 0.000 0.208 59 D C 1.502 177.913 176.300 0.184 0.000 0.984 59 D CA 0.439 54.577 54.000 0.230 0.000 0.873 59 D CB -0.102 40.823 40.800 0.209 0.000 0.935 59 D HN 0.652 nan 8.370 nan 0.000 0.521 60 D N 0.753 121.258 120.400 0.175 0.000 2.144 60 D HA -0.110 4.530 4.640 0.000 0.000 0.200 60 D C 1.971 178.398 176.300 0.212 0.000 0.978 60 D CA 0.499 54.585 54.000 0.144 0.000 0.833 60 D CB -0.370 40.464 40.800 0.056 0.000 0.961 60 D HN 0.034 nan 8.370 nan 0.000 0.470 61 V N 0.660 120.685 119.914 0.185 0.000 2.626 61 V HA 0.007 4.127 4.120 0.000 0.000 0.252 61 V C 2.146 178.399 176.094 0.264 0.000 1.067 61 V CA 1.519 63.975 62.300 0.260 0.000 1.081 61 V CB -0.855 31.072 31.823 0.173 0.000 0.686 61 V HN 0.624 nan 8.190 nan 0.000 0.468 62 G N -0.481 108.426 108.800 0.179 0.000 2.159 62 G HA2 -0.313 3.647 3.960 0.000 0.000 0.256 62 G HA3 -0.313 3.647 3.960 0.000 0.000 0.256 62 G C 0.723 175.643 174.900 0.033 0.000 0.977 62 G CA 0.599 45.750 45.100 0.085 0.000 0.652 62 G HN 0.449 nan 8.290 nan 0.000 0.531 63 I N -1.000 119.611 120.570 0.069 0.000 2.099 63 I HA -0.060 4.110 4.170 0.000 0.000 0.239 63 I C 1.568 177.685 176.117 0.000 0.000 1.066 63 I CA 1.373 62.657 61.300 -0.027 0.000 1.324 63 I CB -0.153 37.905 38.000 0.097 0.000 1.037 63 I HN 0.329 nan 8.210 nan 0.000 0.401 64 Y N 2.631 122.954 120.300 0.038 0.000 2.320 64 Y HA 0.466 5.016 4.550 0.000 0.000 0.334 64 Y C -0.088 175.819 175.900 0.012 0.000 1.055 64 Y CA -0.605 57.508 58.100 0.023 0.000 1.143 64 Y CB 0.394 38.924 38.460 0.117 0.000 1.193 64 Y HN -0.012 nan 8.280 nan 0.000 0.477 65 R N 4.067 124.018 120.500 -0.914 0.000 2.710 65 R HA 0.382 4.723 4.340 0.000 0.000 0.270 65 R C -1.643 174.255 176.300 -0.669 0.000 1.021 65 R CA -1.020 54.754 56.100 -0.545 0.000 0.889 65 R CB 2.177 32.370 30.300 -0.178 0.000 1.243 65 R HN 0.851 nan 8.270 nan 0.000 0.464 66 E N 0.809 120.810 120.200 -0.332 0.000 2.274 66 E HA 0.473 4.823 4.350 0.000 0.000 0.269 66 E C -1.061 175.457 176.600 -0.136 0.000 0.891 66 E CA -1.018 55.257 56.400 -0.209 0.000 0.784 66 E CB 2.499 32.136 29.700 -0.105 0.000 1.225 66 E HN 0.217 nan 8.360 nan 0.000 0.412 67 V N 1.712 121.543 119.914 -0.138 0.000 3.540 67 V HA -0.161 3.959 4.120 0.000 0.000 0.414 67 V C -0.439 175.588 176.094 -0.111 0.000 0.658 67 V CA 0.394 62.596 62.300 -0.163 0.000 1.861 67 V CB -0.668 31.023 31.823 -0.220 0.000 2.323 67 V HN 0.942 nan 8.190 nan 0.000 0.486 68 E N 4.614 124.755 120.200 -0.098 0.000 2.105 68 E HA 0.634 4.984 4.350 0.000 0.000 0.285 68 E C -0.509 176.050 176.600 -0.067 0.000 1.055 68 E CA -0.419 55.941 56.400 -0.067 0.000 0.843 68 E CB 0.750 30.417 29.700 -0.055 0.000 1.067 68 E HN 0.661 nan 8.360 nan 0.000 0.398 69 I N 5.070 125.610 120.570 -0.051 0.000 2.534 69 I HA 0.202 4.372 4.170 0.000 0.000 0.288 69 I C 0.392 176.493 176.117 -0.026 0.000 1.077 69 I CA -0.484 60.791 61.300 -0.043 0.000 1.051 69 I CB 1.736 39.712 38.000 -0.040 0.000 1.234 69 I HN 0.751 nan 8.210 nan 0.000 0.425 70 D N 4.267 124.654 120.400 -0.022 0.000 4.107 70 D HA -0.156 4.484 4.640 0.000 0.000 0.191 70 D C 0.693 176.985 176.300 -0.013 0.000 0.972 70 D CA 1.877 55.869 54.000 -0.014 0.000 2.275 70 D CB -0.769 40.026 40.800 -0.008 0.000 1.156 70 D HN 0.884 nan 8.370 nan 0.000 0.442 71 G N 1.703 110.496 108.800 -0.012 0.000 5.515 71 G HA2 0.400 4.360 3.960 0.000 0.000 0.198 71 G HA3 0.400 4.360 3.960 0.000 0.000 0.198 71 G C -0.808 174.086 174.900 -0.009 0.000 0.858 71 G CA 0.117 45.210 45.100 -0.011 0.000 0.634 71 G HN 0.176 nan 8.290 nan 0.000 0.290 72 E N 0.710 120.903 120.200 -0.012 0.000 2.321 72 E HA 0.341 4.691 4.350 0.000 0.000 0.278 72 E C -0.503 176.088 176.600 -0.015 0.000 0.902 72 E CA -0.995 55.401 56.400 -0.007 0.000 0.758 72 E CB 1.532 31.231 29.700 -0.002 0.000 1.213 72 E HN 0.041 nan 8.360 nan 0.000 0.426 73 M N 2.654 122.249 119.600 -0.009 0.000 2.194 73 M HA 0.267 4.747 4.480 0.000 0.000 0.347 73 M C -0.293 175.998 176.300 -0.014 0.000 1.439 73 M CA 0.065 55.354 55.300 -0.018 0.000 1.131 73 M CB -0.488 32.109 32.600 -0.004 0.000 1.733 73 M HN 0.194 nan 8.290 nan 0.000 0.467 74 K N 4.568 124.944 120.400 -0.041 0.000 2.164 74 K HA 0.569 4.889 4.320 0.000 0.000 0.258 74 K C -2.417 174.118 176.600 -0.108 0.000 0.951 74 K CA -1.626 54.638 56.287 -0.039 0.000 0.844 74 K CB 1.268 33.752 32.500 -0.027 0.000 1.099 74 K HN 0.239 nan 8.250 nan 0.000 0.435 75 P HA -0.049 nan 4.420 nan 0.000 0.262 75 P C -1.269 175.746 177.300 -0.475 0.000 1.182 75 P CA 0.294 63.170 63.100 -0.373 0.000 0.761 75 P CB 0.209 31.779 31.700 -0.217 0.000 0.795 76 F N 4.356 123.775 119.950 -0.885 0.000 2.562 76 F HA 0.441 4.968 4.527 0.000 0.000 0.319 76 F C -1.437 173.881 175.800 -0.803 0.000 1.154 76 F CA -0.877 56.713 58.000 -0.685 0.000 0.931 76 F CB 1.153 39.897 39.000 -0.426 0.000 1.198 76 F HN 0.215 nan 8.300 nan 0.000 0.444 77 Y N 4.711 124.355 120.300 -1.094 0.000 2.342 77 Y HA 0.327 4.877 4.550 0.000 0.000 0.338 77 Y C 0.033 175.033 175.900 -1.500 0.000 0.965 77 Y CA -0.782 56.682 58.100 -1.060 0.000 1.159 77 Y CB 0.980 38.946 38.460 -0.823 0.000 1.157 77 Y HN 0.500 nan 8.280 nan 0.000 0.486 78 N N 3.825 121.983 118.700 -0.905 0.000 2.469 78 N HA 0.216 4.956 4.740 0.000 0.000 0.253 78 N C -0.860 174.325 175.510 -0.542 0.000 0.970 78 N CA -0.461 52.252 53.050 -0.562 0.000 0.940 78 N CB 0.311 38.738 38.487 -0.101 0.000 1.128 78 N HN 0.554 nan 8.380 nan 0.000 0.503 79 F N 1.038 120.898 119.950 -0.150 0.000 2.641 79 F HA 0.175 4.702 4.527 0.000 0.000 0.302 79 F C 2.021 177.839 175.800 0.030 0.000 1.098 79 F CA -0.307 57.649 58.000 -0.073 0.000 1.318 79 F CB 0.408 39.206 39.000 -0.337 0.000 1.035 79 F HN 0.343 nan 8.300 nan 0.000 0.551 80 T N -0.259 114.346 114.554 0.085 0.000 2.653 80 T HA -0.248 4.102 4.350 0.000 0.000 0.268 80 T C 1.583 176.402 174.700 0.200 0.000 1.035 80 T CA 1.903 64.044 62.100 0.068 0.000 1.154 80 T CB -0.284 68.521 68.868 -0.104 0.000 0.862 80 T HN 0.218 nan 8.240 nan 0.000 0.441 81 Y N 0.849 121.202 120.300 0.088 0.000 2.231 81 Y HA 0.125 4.675 4.550 0.000 0.000 0.294 81 Y C 2.230 178.173 175.900 0.073 0.000 1.120 81 Y CA -0.546 57.584 58.100 0.051 0.000 1.141 81 Y CB -1.037 37.433 38.460 0.017 0.000 1.022 81 Y HN 0.234 nan 8.280 nan 0.000 0.523 82 I N -0.553 120.211 120.570 0.323 0.000 2.361 82 I HA -0.187 3.983 4.170 0.000 0.000 0.251 82 I C 1.726 178.021 176.117 0.297 0.000 1.133 82 I CA 0.987 62.460 61.300 0.288 0.000 1.413 82 I CB -1.224 37.057 38.000 0.468 0.000 1.073 82 I HN -0.065 nan 8.210 nan 0.000 0.424 83 D N 1.172 121.800 120.400 0.380 0.000 2.106 83 D HA -0.225 4.415 4.640 0.000 0.000 0.191 83 D C 2.337 178.763 176.300 0.210 0.000 0.997 83 D CA 1.551 55.759 54.000 0.346 0.000 0.834 83 D CB -0.340 40.649 40.800 0.314 0.000 0.956 83 D HN 0.354 nan 8.370 nan 0.000 0.448 84 R N 0.128 120.718 120.500 0.149 0.000 2.081 84 R HA -0.085 4.255 4.340 0.000 0.000 0.235 84 R C 2.432 178.695 176.300 -0.061 0.000 1.131 84 R CA 0.894 57.030 56.100 0.060 0.000 0.960 84 R CB -0.292 30.050 30.300 0.071 0.000 0.856 84 R HN 0.217 nan 8.270 nan 0.000 0.436 85 I N -0.091 120.400 120.570 -0.133 0.000 2.163 85 I HA -0.250 3.920 4.170 0.000 0.000 0.240 85 I C 2.231 177.958 176.117 -0.650 0.000 1.081 85 I CA 1.052 62.095 61.300 -0.428 0.000 1.353 85 I CB -0.140 37.603 38.000 -0.428 0.000 1.054 85 I HN 0.025 nan 8.210 nan 0.000 0.407 86 V N 0.500 120.186 119.914 -0.380 0.000 2.453 86 V HA -0.253 3.867 4.120 0.000 0.000 0.247 86 V C 1.974 177.945 176.094 -0.205 0.000 1.048 86 V CA 1.777 63.842 62.300 -0.392 0.000 1.049 86 V CB -0.664 31.000 31.823 -0.266 0.000 0.672 86 V HN 0.361 nan 8.190 nan 0.000 0.457 87 D N 0.667 121.076 120.400 0.015 0.000 2.123 87 D HA -0.160 4.480 4.640 0.000 0.000 0.196 87 D C 2.429 178.733 176.300 0.008 0.000 0.992 87 D CA 1.920 55.982 54.000 0.103 0.000 0.833 87 D CB -0.242 40.636 40.800 0.129 0.000 0.954 87 D HN 0.587 nan 8.370 nan 0.000 0.455 88 S N -0.722 114.940 115.700 -0.063 0.000 2.428 88 S HA -0.153 4.317 4.470 0.000 0.000 0.230 88 S C 1.985 176.601 174.600 0.027 0.000 1.014 88 S CA 0.417 58.594 58.200 -0.037 0.000 0.957 88 S CB -0.537 62.621 63.200 -0.071 0.000 0.784 88 S HN 0.166 nan 8.310 nan 0.000 0.499 89 Y N 2.084 122.300 120.300 -0.140 0.000 2.145 89 Y HA 0.147 4.697 4.550 0.000 0.000 0.286 89 Y C 2.325 178.091 175.900 -0.224 0.000 1.145 89 Y CA 0.111 58.080 58.100 -0.218 0.000 1.148 89 Y CB -0.977 37.287 38.460 -0.328 0.000 0.981 89 Y HN 0.257 nan 8.280 nan 0.000 0.507 90 L N -0.982 120.218 121.223 -0.038 0.000 2.141 90 L HA -0.126 4.214 4.340 0.000 0.000 0.209 90 L C 2.483 179.330 176.870 -0.038 0.000 1.094 90 L CA 0.952 55.746 54.840 -0.076 0.000 0.763 90 L CB -0.737 41.284 42.059 -0.063 0.000 0.908 90 L HN 0.114 nan 8.230 nan 0.000 0.437 91 A N -0.276 122.539 122.820 -0.009 0.000 2.119 91 A HA -0.011 4.309 4.320 0.000 0.000 0.217 91 A C 1.884 179.457 177.584 -0.018 0.000 1.153 91 A CA 0.902 52.937 52.037 -0.003 0.000 0.692 91 A CB -0.311 18.697 19.000 0.013 0.000 0.799 91 A HN 0.420 nan 8.150 nan 0.000 0.458 92 L N -0.601 120.603 121.223 -0.032 0.000 2.818 92 L HA 0.147 4.487 4.340 0.000 0.000 0.243 92 L C -0.097 176.708 176.870 -0.109 0.000 1.185 92 L CA -0.315 54.491 54.840 -0.056 0.000 0.988 92 L CB -0.210 41.821 42.059 -0.048 0.000 1.292 92 L HN 0.316 nan 8.230 nan 0.000 0.519 93 N N 0.753 119.383 118.700 -0.116 0.000 2.714 93 N HA -0.225 4.515 4.740 0.000 0.000 0.250 93 N C -0.265 175.093 175.510 -0.254 0.000 1.117 93 N CA 0.971 53.925 53.050 -0.160 0.000 0.719 93 N CB -1.242 37.166 38.487 -0.131 0.000 1.081 93 N HN 0.392 nan 8.380 nan 0.000 0.557 94 I N 0.427 120.818 120.570 -0.299 0.000 2.474 94 I HA 0.314 4.484 4.170 0.000 0.000 0.294 94 I C 0.038 175.828 176.117 -0.547 0.000 1.005 94 I CA -0.709 60.317 61.300 -0.457 0.000 1.113 94 I CB 0.981 38.690 38.000 -0.485 0.000 1.289 94 I HN -0.092 nan 8.210 nan 0.000 0.436 95 R N 7.425 127.448 120.500 -0.794 0.000 2.598 95 R HA 0.506 4.846 4.340 0.000 0.000 0.279 95 R C -2.629 173.131 176.300 -0.901 0.000 0.984 95 R CA -1.977 53.584 56.100 -0.899 0.000 0.999 95 R CB 0.833 30.521 30.300 -1.019 0.000 1.114 95 R HN 0.357 nan 8.270 nan 0.000 0.493 96 P HA 0.039 nan 4.420 nan 0.000 0.271 96 P C -0.817 176.149 177.300 -0.557 0.000 1.220 96 P CA 0.092 62.697 63.100 -0.825 0.000 0.768 96 P CB 0.240 31.273 31.700 -1.112 0.000 0.848 97 F N 4.778 124.483 119.950 -0.409 0.000 2.451 97 F HA 0.312 4.839 4.527 0.000 0.000 0.356 97 F C 0.564 176.160 175.800 -0.341 0.000 1.178 97 F CA -0.984 56.805 58.000 -0.352 0.000 1.210 97 F CB -0.093 38.732 39.000 -0.292 0.000 1.504 97 F HN 0.173 nan 8.300 nan 0.000 0.598 98 I N 4.144 124.548 120.570 -0.277 0.000 2.692 98 I HA 0.014 4.184 4.170 0.000 0.000 0.284 98 I C 0.159 176.227 176.117 -0.082 0.000 1.159 98 I CA 0.589 61.733 61.300 -0.259 0.000 1.423 98 I CB 0.645 38.376 38.000 -0.449 0.000 1.380 98 I HN 0.501 nan 8.210 nan 0.000 0.580 99 E N 6.896 127.056 120.200 -0.066 0.000 2.218 99 E HA 0.273 4.623 4.350 0.000 0.000 0.263 99 E C -1.430 175.223 176.600 0.089 0.000 0.879 99 E CA -0.667 55.770 56.400 0.060 0.000 0.762 99 E CB 1.027 30.759 29.700 0.054 0.000 1.166 99 E HN 0.374 nan 8.360 nan 0.000 0.415 100 F N 3.396 123.581 119.950 0.392 0.000 2.423 100 F HA 0.458 4.985 4.527 0.000 0.000 0.356 100 F C 0.972 177.093 175.800 0.534 0.000 1.170 100 F CA 0.202 58.474 58.000 0.453 0.000 1.163 100 F CB 1.117 40.435 39.000 0.530 0.000 1.318 100 F HN 0.541 nan 8.300 nan 0.000 0.569 101 G N 1.975 111.055 108.800 0.466 0.000 2.356 101 G HA2 0.372 4.332 3.960 0.000 0.000 0.294 101 G HA3 0.372 4.332 3.960 0.000 0.000 0.294 101 G C -1.355 173.598 174.900 0.088 0.000 1.423 101 G CA -0.796 44.402 45.100 0.164 0.000 0.806 101 G HN 0.160 nan 8.290 nan 0.000 0.527 102 F N -0.402 119.749 119.950 0.334 0.000 2.261 102 F HA 0.744 5.271 4.527 0.000 0.000 0.228 102 F C 1.091 177.253 175.800 0.603 0.000 0.816 102 F CA -0.466 57.620 58.000 0.144 0.000 1.114 102 F CB 0.350 39.389 39.000 0.063 0.000 2.090 102 F HN 0.329 nan 8.300 nan 0.000 0.634 103 M N 2.162 122.296 119.600 0.890 0.000 2.162 103 M HA 0.330 4.810 4.480 0.000 0.000 0.356 103 M C -2.513 174.097 176.300 0.517 0.000 1.303 103 M CA -2.632 53.104 55.300 0.727 0.000 1.116 103 M CB 0.438 33.369 32.600 0.551 0.000 1.632 103 M HN -0.043 nan 8.290 nan 0.000 0.469 104 P HA -0.026 nan 4.420 nan 0.000 0.262 104 P C 0.029 177.509 177.300 0.301 0.000 1.182 104 P CA 0.233 63.558 63.100 0.375 0.000 0.761 104 P CB 0.390 32.304 31.700 0.357 0.000 0.795 105 K N 3.575 124.133 120.400 0.264 0.000 2.103 105 K HA -0.216 4.104 4.320 0.000 0.000 0.207 105 K C 1.663 178.369 176.600 0.178 0.000 1.048 105 K CA 1.737 58.138 56.287 0.191 0.000 0.930 105 K CB -0.403 32.188 32.500 0.152 0.000 0.716 105 K HN 0.487 nan 8.250 nan 0.000 0.444 106 A N 0.608 123.572 122.820 0.241 0.000 2.067 106 A HA -0.035 4.285 4.320 0.000 0.000 0.219 106 A C 1.860 179.575 177.584 0.218 0.000 1.158 106 A CA 0.872 53.062 52.037 0.256 0.000 0.661 106 A CB -0.192 19.028 19.000 0.367 0.000 0.801 106 A HN 0.299 nan 8.150 nan 0.000 0.452 107 L N -0.930 120.384 121.223 0.151 0.000 2.477 107 L HA 0.188 4.528 4.340 0.000 0.000 0.220 107 L C 1.468 178.363 176.870 0.041 0.000 1.106 107 L CA 0.000 54.866 54.840 0.042 0.000 0.851 107 L CB -0.313 41.730 42.059 -0.026 0.000 0.994 107 L HN 0.359 nan 8.230 nan 0.000 0.462 108 A N 0.293 123.161 122.820 0.080 0.000 2.498 108 A HA 0.130 4.450 4.320 0.000 0.000 0.239 108 A C 1.321 178.905 177.584 -0.001 0.000 1.068 108 A CA 0.513 52.580 52.037 0.050 0.000 0.766 108 A CB 0.280 19.330 19.000 0.084 0.000 1.003 108 A HN 0.374 nan 8.150 nan 0.000 0.497 109 S N 1.460 117.132 115.700 -0.047 0.000 2.548 109 S HA 0.441 4.911 4.470 0.000 0.000 0.215 109 S C 0.815 175.383 174.600 -0.055 0.000 0.976 109 S CA 0.331 58.494 58.200 -0.061 0.000 0.908 109 S CB -0.103 63.035 63.200 -0.103 0.000 0.781 109 S HN 1.614 nan 8.310 nan 0.000 0.519 110 G N -0.156 108.615 108.800 -0.048 0.000 2.721 110 G HA2 0.484 4.444 3.960 0.000 0.000 0.296 110 G HA3 0.484 4.444 3.960 0.000 0.000 0.296 110 G C -1.281 173.602 174.900 -0.029 0.000 1.383 110 G CA -0.527 44.544 45.100 -0.047 0.000 0.788 110 G HN 0.053 nan 8.290 nan 0.000 0.500 111 D N -0.349 120.029 120.400 -0.036 0.000 2.395 111 D HA 0.053 4.693 4.640 0.000 0.000 0.213 111 D C 0.706 176.975 176.300 -0.052 0.000 1.110 111 D CA 0.080 54.062 54.000 -0.029 0.000 0.835 111 D CB 0.969 41.753 40.800 -0.026 0.000 0.965 111 D HN 0.379 nan 8.370 nan 0.000 0.505 112 Q N 2.035 121.794 119.800 -0.069 0.000 2.274 112 Q HA 0.073 4.413 4.340 0.000 0.000 0.280 112 Q C -0.050 175.873 176.000 -0.127 0.000 1.047 112 Q CA 0.502 56.243 55.803 -0.104 0.000 0.907 112 Q CB 0.526 29.195 28.738 -0.114 0.000 1.171 112 Q HN 0.117 nan 8.270 nan 0.000 0.381 113 T N -0.104 114.340 114.554 -0.184 0.000 2.907 113 T HA 0.706 5.056 4.350 0.000 0.000 0.290 113 T C -0.869 173.567 174.700 -0.440 0.000 1.066 113 T CA -0.854 61.082 62.100 -0.274 0.000 1.012 113 T CB 1.769 70.512 68.868 -0.208 0.000 1.184 113 T HN 0.403 nan 8.240 nan 0.000 0.522 114 V N 1.543 121.041 119.914 -0.694 0.000 2.962 114 V HA 0.819 4.939 4.120 0.000 0.000 0.313 114 V C -1.276 174.213 176.094 -1.009 0.000 1.099 114 V CA -0.989 60.689 62.300 -1.038 0.000 0.971 114 V CB 0.560 31.384 31.823 -1.665 0.000 1.028 114 V HN 1.113 nan 8.190 nan 0.000 0.430 115 F N 3.075 122.705 119.950 -0.533 0.000 2.183 115 F HA -0.259 4.268 4.527 0.000 0.000 0.318 115 F C 0.596 176.234 175.800 -0.270 0.000 1.197 115 F CA 0.891 58.615 58.000 -0.461 0.000 0.913 115 F CB -1.032 37.401 39.000 -0.946 0.000 4.134 115 F HN 0.828 nan 8.300 nan 0.000 0.138 116 Y N 2.285 122.607 120.300 0.036 0.000 2.274 116 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 116 Y C 1.939 177.924 175.900 0.141 0.000 1.145 116 Y CA 1.909 60.058 58.100 0.082 0.000 1.203 116 Y CB -0.307 38.233 38.460 0.134 0.000 0.984 116 Y HN 0.520 nan 8.280 nan 0.000 0.533 117 W N 1.098 122.395 121.300 -0.005 0.000 3.047 117 W HA 0.213 4.873 4.660 -0.000 0.000 0.250 117 W C -0.198 176.307 176.519 -0.023 0.000 1.314 117 W CA 0.487 57.755 57.345 -0.128 0.000 1.540 117 W CB -0.735 28.729 29.460 0.007 0.000 1.127 117 W HN 0.089 nan 8.180 nan 0.000 0.679 118 K N 0.723 121.019 120.400 -0.174 0.000 3.239 118 K HA -0.130 4.190 4.320 0.000 0.000 0.270 118 K C 0.584 177.112 176.600 -0.119 0.000 1.049 118 K CA 0.662 56.843 56.287 -0.176 0.000 0.769 118 K CB -1.945 30.512 32.500 -0.072 0.000 1.305 118 K HN 0.308 nan 8.250 nan 0.000 0.469 119 G N 1.469 110.044 108.800 -0.374 0.000 2.340 119 G HA2 -0.026 3.934 3.960 0.000 0.000 0.245 119 G HA3 -0.026 3.934 3.960 0.000 0.000 0.245 119 G C 0.121 174.898 174.900 -0.204 0.000 1.294 119 G CA -0.363 44.636 45.100 -0.168 0.000 0.896 119 G HN 0.386 nan 8.290 nan 0.000 0.522 120 N N 0.762 119.513 118.700 0.085 0.000 2.520 120 N HA 0.143 4.883 4.740 0.000 0.000 0.273 120 N C 0.758 176.411 175.510 0.238 0.000 1.155 120 N CA -0.215 52.896 53.050 0.102 0.000 0.967 120 N CB 1.655 40.250 38.487 0.180 0.000 1.092 120 N HN 0.365 nan 8.380 nan 0.000 0.457 121 V N -0.343 119.682 119.914 0.186 0.000 2.991 121 V HA 0.258 4.378 4.120 0.000 0.000 0.355 121 V C 0.429 176.749 176.094 0.377 0.000 1.384 121 V CA -0.507 62.074 62.300 0.468 0.000 1.171 121 V CB -0.403 31.501 31.823 0.135 0.000 1.190 121 V HN 0.645 nan 8.190 nan 0.000 0.540 122 T N -1.150 113.511 114.554 0.177 0.000 2.929 122 T HA 0.717 5.067 4.350 0.000 0.000 0.284 122 T C -2.824 171.773 174.700 -0.173 0.000 1.014 122 T CA -2.270 59.764 62.100 -0.110 0.000 1.051 122 T CB 1.731 70.540 68.868 -0.098 0.000 1.028 122 T HN 0.189 nan 8.240 nan 0.000 0.485 123 P HA 0.199 nan 4.420 nan 0.000 0.269 123 P C -2.405 174.683 177.300 -0.353 0.000 1.217 123 P CA -1.123 61.755 63.100 -0.370 0.000 0.783 123 P CB -0.580 30.919 31.700 -0.334 0.000 0.898 124 P HA -0.001 nan 4.420 nan 0.000 0.267 124 P C 0.393 177.467 177.300 -0.377 0.000 1.200 124 P CA 0.299 63.129 63.100 -0.450 0.000 0.772 124 P CB 0.769 32.100 31.700 -0.616 0.000 0.855 125 K N 0.502 120.791 120.400 -0.185 0.000 2.057 125 K HA -0.095 4.225 4.320 0.000 0.000 0.207 125 K C 0.758 177.299 176.600 -0.099 0.000 1.049 125 K CA 1.269 57.491 56.287 -0.109 0.000 0.931 125 K CB -0.044 32.432 32.500 -0.041 0.000 0.714 125 K HN 0.512 nan 8.250 nan 0.000 0.440 126 D N -1.146 119.191 120.400 -0.106 0.000 2.481 126 D HA 0.091 4.731 4.640 0.000 0.000 0.246 126 D C -0.162 176.111 176.300 -0.045 0.000 1.109 126 D CA -0.502 53.487 54.000 -0.019 0.000 0.845 126 D CB 0.792 41.613 40.800 0.034 0.000 1.160 126 D HN -0.026 nan 8.370 nan 0.000 0.534 127 Y N 2.380 122.724 120.300 0.073 0.000 2.457 127 Y HA -0.055 4.495 4.550 0.000 0.000 0.292 127 Y C 1.964 177.953 175.900 0.148 0.000 1.125 127 Y CA 0.405 58.571 58.100 0.111 0.000 1.254 127 Y CB 0.174 38.672 38.460 0.062 0.000 1.012 127 Y HN 0.379 nan 8.280 nan 0.000 0.555 128 N N 0.313 119.153 118.700 0.233 0.000 2.120 128 N HA -0.151 4.589 4.740 0.000 0.000 0.188 128 N C 1.604 177.202 175.510 0.147 0.000 1.024 128 N CA 1.305 54.454 53.050 0.164 0.000 0.852 128 N CB -0.193 38.365 38.487 0.120 0.000 1.003 128 N HN 0.276 nan 8.380 nan 0.000 0.424 129 K N -0.374 120.109 120.400 0.138 0.000 2.097 129 K HA -0.146 4.174 4.320 0.000 0.000 0.206 129 K C 1.921 178.590 176.600 0.116 0.000 1.049 129 K CA 0.659 57.019 56.287 0.122 0.000 0.933 129 K CB -0.146 32.404 32.500 0.083 0.000 0.717 129 K HN 0.389 nan 8.250 nan 0.000 0.442 130 W N 2.291 123.556 121.300 -0.059 0.000 2.378 130 W HA -0.193 4.467 4.660 0.000 0.000 0.313 130 W C 1.899 178.397 176.519 -0.036 0.000 1.197 130 W CA 1.192 58.496 57.345 -0.068 0.000 1.304 130 W CB -0.334 29.077 29.460 -0.082 0.000 1.148 130 W HN 0.031 nan 8.180 nan 0.000 0.494 131 R N 0.577 121.152 120.500 0.125 0.000 2.159 131 R HA -0.268 4.072 4.340 0.000 0.000 0.252 131 R C 1.716 177.951 176.300 -0.108 0.000 1.144 131 R CA 2.717 58.807 56.100 -0.016 0.000 0.961 131 R CB -0.659 29.686 30.300 0.075 0.000 0.877 131 R HN 0.131 nan 8.270 nan 0.000 0.444 132 D N 0.418 120.801 120.400 -0.028 0.000 2.084 132 D HA -0.164 4.476 4.640 0.000 0.000 0.196 132 D C 1.963 178.199 176.300 -0.106 0.000 0.985 132 D CA 0.771 54.765 54.000 -0.011 0.000 0.826 132 D CB -0.499 40.379 40.800 0.130 0.000 0.978 132 D HN 0.216 nan 8.370 nan 0.000 0.456 133 L N 0.702 121.901 121.223 -0.040 0.000 2.054 133 L HA -0.247 4.093 4.340 0.000 0.000 0.220 133 L C 2.173 178.835 176.870 -0.348 0.000 1.081 133 L CA 1.348 56.107 54.840 -0.134 0.000 0.780 133 L CB -0.169 41.761 42.059 -0.215 0.000 0.893 133 L HN 0.074 nan 8.230 nan 0.000 0.438 134 I N -1.314 118.970 120.570 -0.477 0.000 2.277 134 I HA -0.199 3.971 4.170 0.000 0.000 0.243 134 I C 2.604 178.521 176.117 -0.333 0.000 1.094 134 I CA 0.966 61.927 61.300 -0.566 0.000 1.393 134 I CB -1.000 36.527 38.000 -0.788 0.000 1.078 134 I HN 0.097 nan 8.210 nan 0.000 0.417 135 V N 1.680 121.430 119.914 -0.273 0.000 2.324 135 V HA -0.312 3.808 4.120 0.000 0.000 0.250 135 V C 2.835 178.806 176.094 -0.205 0.000 1.060 135 V CA 2.098 64.280 62.300 -0.196 0.000 1.042 135 V CB -1.113 30.622 31.823 -0.147 0.000 0.650 135 V HN 0.473 nan 8.190 nan 0.000 0.450 136 A N -0.714 121.931 122.820 -0.291 0.000 1.898 136 A HA -0.123 4.197 4.320 0.000 0.000 0.216 136 A C 2.367 179.808 177.584 -0.238 0.000 1.181 136 A CA 1.936 53.757 52.037 -0.360 0.000 0.620 136 A CB -0.549 17.895 19.000 -0.927 0.000 0.819 136 A HN 0.338 nan 8.150 nan 0.000 0.442 137 V N -0.523 119.269 119.914 -0.203 0.000 2.323 137 V HA -0.184 3.936 4.120 0.000 0.000 0.244 137 V C 2.577 178.395 176.094 -0.460 0.000 1.041 137 V CA 1.865 64.037 62.300 -0.213 0.000 1.025 137 V CB -0.608 31.201 31.823 -0.024 0.000 0.656 137 V HN 0.354 nan 8.190 nan 0.000 0.451 138 V N -0.291 119.547 119.914 -0.126 0.000 2.343 138 V HA -0.233 3.887 4.120 0.000 0.000 0.247 138 V C 2.589 178.667 176.094 -0.027 0.000 1.051 138 V CA 2.276 64.619 62.300 0.073 0.000 1.036 138 V CB -0.669 31.178 31.823 0.041 0.000 0.654 138 V HN 0.532 nan 8.190 nan 0.000 0.451 139 S N -0.849 114.783 115.700 -0.114 0.000 2.370 139 S HA -0.287 4.183 4.470 0.000 0.000 0.226 139 S C 2.003 176.512 174.600 -0.153 0.000 1.033 139 S CA 2.049 60.181 58.200 -0.113 0.000 1.011 139 S CB -0.467 62.664 63.200 -0.115 0.000 0.852 139 S HN 0.824 nan 8.310 nan 0.000 0.457 140 H N 0.742 119.583 119.070 -0.381 0.000 2.387 140 H HA 0.016 4.572 4.556 0.000 0.000 0.299 140 H C 1.670 176.844 175.328 -0.257 0.000 1.090 140 H CA 1.586 57.296 56.048 -0.564 0.000 1.332 140 H CB -0.572 28.345 29.762 -1.409 0.000 1.386 140 H HN 0.499 nan 8.280 nan 0.000 0.516 141 F N -0.249 119.541 119.950 -0.267 0.000 2.102 141 F HA -0.150 4.377 4.527 0.000 0.000 0.298 141 F C 2.464 178.157 175.800 -0.179 0.000 1.105 141 F CA 0.796 58.742 58.000 -0.091 0.000 1.239 141 F CB -0.237 38.864 39.000 0.169 0.000 0.991 141 F HN 0.132 nan 8.300 nan 0.000 0.474 142 I N 0.380 120.956 120.570 0.010 0.000 2.208 142 I HA -0.294 3.876 4.170 0.000 0.000 0.245 142 I C 2.130 178.175 176.117 -0.120 0.000 1.097 142 I CA 1.524 62.778 61.300 -0.077 0.000 1.363 142 I CB -0.488 37.474 38.000 -0.065 0.000 1.051 142 I HN 0.150 nan 8.210 nan 0.000 0.413 143 E N 0.111 120.216 120.200 -0.159 0.000 2.085 143 E HA -0.270 4.080 4.350 0.000 0.000 0.194 143 E C 2.312 178.771 176.600 -0.235 0.000 0.994 143 E CA 1.202 57.503 56.400 -0.165 0.000 0.801 143 E CB -0.095 29.527 29.700 -0.129 0.000 0.743 143 E HN 0.372 nan 8.360 nan 0.000 0.453 144 R N -0.715 119.541 120.500 -0.406 0.000 2.090 144 R HA -0.023 4.317 4.340 0.000 0.000 0.219 144 R C 1.208 177.129 176.300 -0.632 0.000 1.100 144 R CA 0.918 56.653 56.100 -0.610 0.000 0.991 144 R CB 0.217 29.908 30.300 -1.015 0.000 0.893 144 R HN 0.205 nan 8.270 nan 0.000 0.443 145 Y N -0.767 119.474 120.300 -0.098 0.000 2.444 145 Y HA 0.373 4.923 4.550 0.000 0.000 0.249 145 Y C 0.687 176.515 175.900 -0.120 0.000 1.134 145 Y CA 0.083 58.134 58.100 -0.081 0.000 1.261 145 Y CB 1.323 39.742 38.460 -0.067 0.000 1.143 145 Y HN 0.276 nan 8.280 nan 0.000 0.523 146 G N 1.014 109.786 108.800 -0.046 0.000 2.733 146 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 0.188 175.028 174.900 -0.099 0.000 1.373 146 G CA -0.184 44.877 45.100 -0.065 0.000 0.838 146 G HN 0.204 nan 8.290 nan 0.000 0.588 147 I N 0.529 121.050 120.570 -0.083 0.000 2.361 147 I HA -0.023 4.147 4.170 0.000 0.000 0.251 147 I C 2.332 178.390 176.117 -0.099 0.000 1.133 147 I CA 2.499 63.748 61.300 -0.085 0.000 1.413 147 I CB -0.272 37.704 38.000 -0.041 0.000 1.073 147 I HN 0.708 nan 8.210 nan 0.000 0.424 148 E N -0.139 120.012 120.200 -0.081 0.000 2.106 148 E HA -0.267 4.083 4.350 0.000 0.000 0.192 148 E C 1.973 178.516 176.600 -0.095 0.000 0.984 148 E CA 1.266 57.623 56.400 -0.072 0.000 0.806 148 E CB -0.104 29.567 29.700 -0.049 0.000 0.750 148 E HN 0.486 nan 8.360 nan 0.000 0.458 149 E N 1.009 121.132 120.200 -0.128 0.000 2.028 149 E HA -0.130 4.220 4.350 0.000 0.000 0.191 149 E C 2.038 178.357 176.600 -0.469 0.000 0.988 149 E CA 0.987 57.285 56.400 -0.170 0.000 0.799 149 E CB -0.190 29.450 29.700 -0.099 0.000 0.755 149 E HN 0.002 nan 8.360 nan 0.000 0.447 150 V N 0.878 120.397 119.914 -0.658 0.000 2.626 150 V HA -0.160 3.960 4.120 0.000 0.000 0.252 150 V C 2.286 178.155 176.094 -0.375 0.000 1.067 150 V CA 1.915 63.579 62.300 -1.059 0.000 1.081 150 V CB -0.526 30.902 31.823 -0.657 0.000 0.686 150 V HN 0.210 nan 8.190 nan 0.000 0.468 151 R N 0.502 120.917 120.500 -0.143 0.000 2.237 151 R HA -0.097 4.243 4.340 0.000 0.000 0.219 151 R C 2.241 178.598 176.300 0.095 0.000 1.080 151 R CA 1.547 57.671 56.100 0.040 0.000 0.995 151 R CB -0.385 29.928 30.300 0.022 0.000 0.875 151 R HN 0.744 nan 8.270 nan 0.000 0.462 152 T N -2.953 111.646 114.554 0.075 0.000 3.081 152 T HA 0.009 4.359 4.350 0.000 0.000 0.255 152 T C 0.337 175.259 174.700 0.369 0.000 1.113 152 T CA -0.304 61.917 62.100 0.202 0.000 1.082 152 T CB 0.053 69.037 68.868 0.194 0.000 0.939 152 T HN 0.029 nan 8.240 nan 0.000 0.506 153 W N 1.300 122.599 121.300 -0.000 0.000 2.129 153 W HA 0.679 5.339 4.660 0.000 0.000 0.349 153 W C 0.165 176.457 176.519 -0.379 0.000 1.279 153 W CA -2.174 55.044 57.345 -0.211 0.000 1.306 153 W CB 0.049 29.231 29.460 -0.463 0.000 1.140 153 W HN 0.087 nan 8.180 nan 0.000 0.613 154 L N 1.235 122.111 121.223 -0.579 0.000 2.341 154 L HA 0.558 4.898 4.340 0.000 0.000 0.267 154 L C -1.152 175.278 176.870 -0.734 0.000 1.009 154 L CA -0.966 53.446 54.840 -0.713 0.000 0.819 154 L CB 1.426 42.484 42.059 -1.668 0.000 1.323 154 L HN 0.072 nan 8.230 nan 0.000 0.425 155 F N 0.510 120.566 119.950 0.178 0.000 2.577 155 F HA 0.357 4.884 4.527 0.000 0.000 0.344 155 F C 0.160 176.335 175.800 0.625 0.000 1.145 155 F CA -0.535 57.647 58.000 0.303 0.000 0.996 155 F CB 1.573 40.818 39.000 0.408 0.000 1.248 155 F HN 0.393 nan 8.300 nan 0.000 0.447 156 E N 2.133 122.771 120.200 0.731 0.000 2.277 156 E HA 0.597 4.947 4.350 0.000 0.000 0.274 156 E C -1.264 175.739 176.600 0.671 0.000 1.022 156 E CA -0.619 56.241 56.400 0.766 0.000 0.853 156 E CB 1.662 31.775 29.700 0.690 0.000 1.086 156 E HN 0.383 nan 8.360 nan 0.000 0.397 157 V N 6.646 126.973 119.914 0.688 0.000 2.328 157 V HA 0.198 4.318 4.120 0.000 0.000 0.278 157 V C 0.002 176.570 176.094 0.790 0.000 1.021 157 V CA -0.324 62.453 62.300 0.795 0.000 0.838 157 V CB -0.147 32.127 31.823 0.751 0.000 0.999 157 V HN 0.823 nan 8.190 nan 0.000 0.447 158 W N 4.023 125.608 121.300 0.476 0.000 3.105 158 W HA -0.257 4.403 4.660 0.000 0.000 0.316 158 W C -0.337 176.303 176.519 0.201 0.000 0.259 158 W CA 0.907 58.449 57.345 0.329 0.000 0.459 158 W CB -0.254 29.356 29.460 0.249 0.000 2.778 158 W HN 0.759 nan 8.180 nan 0.000 0.416 159 N N 0.261 118.976 118.700 0.025 0.000 2.648 159 N HA 0.457 5.197 4.740 0.000 0.000 0.272 159 N C -0.443 175.024 175.510 -0.071 0.000 1.118 159 N CA 0.917 53.940 53.050 -0.046 0.000 0.973 159 N CB 1.036 39.520 38.487 -0.005 0.000 1.565 159 N HN 1.442 nan 8.380 nan 0.000 0.542 160 A N 3.583 126.280 122.820 -0.204 0.000 2.739 160 A HA -0.126 4.194 4.320 0.000 0.000 0.296 160 A C -1.389 176.142 177.584 -0.088 0.000 1.488 160 A CA 0.656 52.537 52.037 -0.260 0.000 0.746 160 A CB -1.371 17.353 19.000 -0.459 0.000 1.047 160 A HN 0.709 nan 8.150 nan 0.000 0.477 161 P HA -0.203 nan 4.420 nan 0.000 0.222 161 P C 1.192 178.344 177.300 -0.246 0.000 1.147 161 P CA 1.443 64.411 63.100 -0.219 0.000 0.790 161 P CB -0.334 30.887 31.700 -0.797 0.000 0.780 162 N N 0.098 118.240 118.700 -0.931 0.000 2.571 162 N HA -0.058 4.682 4.740 0.000 0.000 0.189 162 N C 0.381 175.694 175.510 -0.329 0.000 1.154 162 N CA 0.443 52.824 53.050 -1.116 0.000 0.907 162 N CB -0.603 36.853 38.487 -1.718 0.000 0.977 162 N HN 0.250 nan 8.380 nan 0.000 0.449 163 L N 0.250 121.422 121.223 -0.087 0.000 2.334 163 L HA 0.313 4.653 4.340 0.000 0.000 0.276 163 L C 1.252 178.210 176.870 0.146 0.000 1.014 163 L CA -0.762 54.111 54.840 0.055 0.000 0.815 163 L CB 2.521 44.677 42.059 0.160 0.000 1.268 163 L HN -0.290 nan 8.230 nan 0.000 0.428 164 V N 1.864 121.816 119.914 0.063 0.000 2.626 164 V HA -0.186 3.934 4.120 0.000 0.000 0.252 164 V C 1.867 177.939 176.094 -0.036 0.000 1.067 164 V CA 1.564 63.881 62.300 0.027 0.000 1.081 164 V CB -0.549 31.266 31.823 -0.013 0.000 0.686 164 V HN 0.773 nan 8.190 nan 0.000 0.468 165 N N -0.612 118.014 118.700 -0.122 0.000 2.409 165 N HA -0.028 4.712 4.740 0.000 0.000 0.179 165 N C 1.391 176.536 175.510 -0.607 0.000 1.032 165 N CA 1.170 53.974 53.050 -0.410 0.000 0.898 165 N CB -0.004 38.132 38.487 -0.586 0.000 0.971 165 N HN 0.474 nan 8.380 nan 0.000 0.441 166 F N -1.187 118.728 119.950 -0.058 0.000 2.721 166 F HA 0.284 4.811 4.527 0.000 0.000 0.301 166 F C 0.425 176.554 175.800 0.547 0.000 1.096 166 F CA -0.235 57.789 58.000 0.040 0.000 1.308 166 F CB 0.687 39.739 39.000 0.086 0.000 1.086 166 F HN 0.031 nan 8.300 nan 0.000 0.587 167 W N 1.774 123.256 121.300 0.304 0.000 3.775 167 W HA 0.185 4.845 4.660 0.000 0.000 0.315 167 W C -1.149 175.436 176.519 0.111 0.000 1.169 167 W CA -1.347 56.186 57.345 0.313 0.000 1.266 167 W CB 0.846 30.511 29.460 0.341 0.000 1.269 167 W HN -0.391 nan 8.180 nan 0.000 0.471 168 K N 5.626 125.796 120.400 -0.384 0.000 2.473 168 K HA -0.112 4.208 4.320 0.000 0.000 0.277 168 K C 0.506 176.889 176.600 -0.362 0.000 1.052 168 K CA 1.693 57.752 56.287 -0.379 0.000 1.114 168 K CB 0.361 32.572 32.500 -0.482 0.000 0.869 168 K HN 0.545 nan 8.250 nan 0.000 0.481 169 D N 2.640 122.940 120.400 -0.166 0.000 3.059 169 D HA -0.275 4.365 4.640 0.000 0.000 0.213 169 D C 0.194 176.497 176.300 0.006 0.000 1.144 169 D CA 1.295 55.240 54.000 -0.092 0.000 0.975 169 D CB -1.454 39.272 40.800 -0.124 0.000 1.125 169 D HN 0.910 nan 8.370 nan 0.000 0.412 170 A N -0.397 122.473 122.820 0.084 0.000 2.783 170 A HA -0.321 3.999 4.320 0.000 0.000 0.292 170 A C 0.480 178.340 177.584 0.459 0.000 1.495 170 A CA 1.118 53.345 52.037 0.316 0.000 0.787 170 A CB -1.739 17.386 19.000 0.209 0.000 1.017 170 A HN 0.434 nan 8.150 nan 0.000 0.516 171 N N 0.138 119.007 118.700 0.282 0.000 2.406 171 N HA 0.101 4.841 4.740 0.000 0.000 0.269 171 N C 1.072 176.767 175.510 0.309 0.000 1.210 171 N CA 0.803 53.962 53.050 0.181 0.000 0.966 171 N CB 0.529 38.975 38.487 -0.069 0.000 1.293 171 N HN 0.661 nan 8.380 nan 0.000 0.491 172 K N 2.710 123.111 120.400 0.002 0.000 2.032 172 K HA -0.250 4.070 4.320 0.000 0.000 0.218 172 K C 1.388 177.481 176.600 -0.846 0.000 1.054 172 K CA 1.729 57.522 56.287 -0.823 0.000 0.941 172 K CB 0.133 31.940 32.500 -1.154 0.000 0.720 172 K HN 0.469 nan 8.250 nan 0.000 0.449 173 Q N 0.178 119.665 119.800 -0.521 0.000 2.124 173 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 173 Q C 2.078 177.983 176.000 -0.159 0.000 0.977 173 Q CA 1.484 57.062 55.803 -0.375 0.000 0.850 173 Q CB -0.211 28.427 28.738 -0.167 0.000 0.901 173 Q HN 0.403 nan 8.270 nan 0.000 0.429 174 E N -0.007 120.200 120.200 0.012 0.000 2.110 174 E HA -0.180 4.170 4.350 0.000 0.000 0.193 174 E C 1.731 178.543 176.600 0.353 0.000 0.988 174 E CA 0.958 57.482 56.400 0.208 0.000 0.804 174 E CB -0.319 29.518 29.700 0.228 0.000 0.745 174 E HN 0.439 nan 8.360 nan 0.000 0.458 175 Y N -0.302 120.143 120.300 0.242 0.000 2.220 175 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 175 Y C 1.795 177.744 175.900 0.082 0.000 1.129 175 Y CA 1.590 59.653 58.100 -0.062 0.000 1.161 175 Y CB -0.469 37.888 38.460 -0.172 0.000 0.997 175 Y HN 0.071 nan 8.280 nan 0.000 0.522 176 F N 0.688 120.481 119.950 -0.262 0.000 2.091 176 F HA -0.297 4.230 4.527 0.000 0.000 0.299 176 F C 2.637 178.198 175.800 -0.399 0.000 1.103 176 F CA 1.422 59.043 58.000 -0.632 0.000 1.228 176 F CB -0.379 37.782 39.000 -1.398 0.000 0.984 176 F HN 0.010 nan 8.300 nan 0.000 0.477 177 K N 0.817 121.171 120.400 -0.077 0.000 2.044 177 K HA -0.253 4.067 4.320 0.000 0.000 0.210 177 K C 2.039 178.534 176.600 -0.175 0.000 1.049 177 K CA 1.492 57.707 56.287 -0.121 0.000 0.927 177 K CB -0.386 31.943 32.500 -0.285 0.000 0.713 177 K HN 0.153 nan 8.250 nan 0.000 0.443 178 L N 0.465 121.603 121.223 -0.142 0.000 2.083 178 L HA -0.182 4.158 4.340 0.000 0.000 0.209 178 L C 2.195 179.000 176.870 -0.109 0.000 1.083 178 L CA 1.584 56.366 54.840 -0.097 0.000 0.752 178 L CB -0.598 41.273 42.059 -0.312 0.000 0.899 178 L HN 0.281 nan 8.230 nan 0.000 0.433 179 Y N 0.248 120.341 120.300 -0.346 0.000 2.200 179 Y HA -0.225 4.325 4.550 0.000 0.000 0.290 179 Y C 2.573 178.518 175.900 0.074 0.000 1.137 179 Y CA 2.096 60.093 58.100 -0.173 0.000 1.163 179 Y CB -0.200 38.176 38.460 -0.140 0.000 0.988 179 Y HN 0.418 nan 8.280 nan 0.000 0.518 180 E N -0.619 119.609 120.200 0.046 0.000 2.051 180 E HA -0.168 4.182 4.350 0.000 0.000 0.192 180 E C 2.122 178.675 176.600 -0.078 0.000 0.991 180 E CA 1.649 58.059 56.400 0.016 0.000 0.799 180 E CB -0.181 29.656 29.700 0.228 0.000 0.748 180 E HN 0.349 nan 8.360 nan 0.000 0.449 181 V N 0.719 120.626 119.914 -0.011 0.000 2.407 181 V HA -0.238 3.882 4.120 0.000 0.000 0.248 181 V C 2.290 178.414 176.094 0.050 0.000 1.055 181 V CA 2.160 64.497 62.300 0.062 0.000 1.049 181 V CB -0.582 31.369 31.823 0.212 0.000 0.662 181 V HN 0.389 nan 8.190 nan 0.000 0.455 182 T N 0.126 114.709 114.554 0.049 0.000 2.809 182 T HA -0.015 4.335 4.350 0.000 0.000 0.260 182 T C 2.108 176.717 174.700 -0.151 0.000 1.039 182 T CA 1.309 63.412 62.100 0.005 0.000 1.141 182 T CB -0.384 68.606 68.868 0.204 0.000 0.869 182 T HN 0.531 nan 8.240 nan 0.000 0.437 183 A N 2.211 124.840 122.820 -0.318 0.000 1.865 183 A HA -0.153 4.167 4.320 0.000 0.000 0.217 183 A C 2.390 179.861 177.584 -0.189 0.000 1.191 183 A CA 1.430 53.260 52.037 -0.345 0.000 0.623 183 A CB -0.545 17.998 19.000 -0.761 0.000 0.826 183 A HN 0.344 nan 8.150 nan 0.000 0.444 184 R N -0.741 119.658 120.500 -0.168 0.000 2.096 184 R HA -0.090 4.250 4.340 0.000 0.000 0.235 184 R C 2.459 178.700 176.300 -0.098 0.000 1.127 184 R CA 1.129 57.165 56.100 -0.107 0.000 0.968 184 R CB -0.465 29.787 30.300 -0.080 0.000 0.861 184 R HN 0.548 nan 8.270 nan 0.000 0.440 185 A N 0.640 123.396 122.820 -0.108 0.000 1.898 185 A HA -0.105 4.215 4.320 0.000 0.000 0.216 185 A C 2.359 179.856 177.584 -0.146 0.000 1.181 185 A CA 1.270 53.234 52.037 -0.121 0.000 0.620 185 A CB -0.507 18.403 19.000 -0.150 0.000 0.819 185 A HN 0.102 nan 8.150 nan 0.000 0.442 186 V N 0.514 120.330 119.914 -0.164 0.000 2.295 186 V HA -0.228 3.892 4.120 0.000 0.000 0.246 186 V C 2.482 178.486 176.094 -0.151 0.000 1.049 186 V CA 2.156 64.345 62.300 -0.185 0.000 1.024 186 V CB -0.549 31.168 31.823 -0.177 0.000 0.648 186 V HN 0.427 nan 8.190 nan 0.000 0.447 187 K N 0.750 121.082 120.400 -0.112 0.000 2.211 187 K HA -0.082 4.238 4.320 0.000 0.000 0.203 187 K C 2.420 178.966 176.600 -0.091 0.000 1.050 187 K CA 1.536 57.769 56.287 -0.091 0.000 0.945 187 K CB -0.633 31.823 32.500 -0.073 0.000 0.732 187 K HN 0.683 nan 8.250 nan 0.000 0.451 188 S N 0.418 116.064 115.700 -0.089 0.000 2.419 188 S HA -0.084 4.386 4.470 0.000 0.000 0.233 188 S C 2.161 176.714 174.600 -0.077 0.000 1.016 188 S CA 1.090 59.244 58.200 -0.077 0.000 0.974 188 S CB -0.502 62.656 63.200 -0.070 0.000 0.786 188 S HN -0.013 nan 8.310 nan 0.000 0.492 189 V N 1.427 121.286 119.914 -0.092 0.000 2.346 189 V HA 0.154 4.274 4.120 0.000 0.000 0.244 189 V C 0.696 176.747 176.094 -0.071 0.000 1.037 189 V CA 1.522 63.771 62.300 -0.084 0.000 1.029 189 V CB -0.763 31.000 31.823 -0.099 0.000 0.663 189 V HN 0.690 nan 8.190 nan 0.000 0.454 190 D N -1.675 118.679 120.400 -0.078 0.000 2.861 190 D HA 0.271 4.911 4.640 0.000 0.000 0.216 190 D C -2.355 173.891 176.300 -0.090 0.000 1.323 190 D CA -1.146 52.817 54.000 -0.062 0.000 0.917 190 D CB 2.229 43.023 40.800 -0.010 0.000 1.582 190 D HN -0.105 nan 8.370 nan 0.000 0.576 191 P HA -0.139 nan 4.420 nan 0.000 0.220 191 P C 0.883 178.069 177.300 -0.190 0.000 1.148 191 P CA 0.980 63.958 63.100 -0.203 0.000 0.803 191 P CB 0.068 31.603 31.700 -0.275 0.000 0.782 192 H N -0.558 118.525 119.070 0.022 0.000 2.521 192 H HA 0.064 4.620 4.556 0.000 0.000 0.286 192 H C 1.045 176.421 175.328 0.081 0.000 1.034 192 H CA 0.266 56.342 56.048 0.048 0.000 1.278 192 H CB -0.645 29.139 29.762 0.038 0.000 1.386 192 H HN 0.193 nan 8.280 nan 0.000 0.567 193 L N 2.486 123.796 121.223 0.145 0.000 2.499 193 L HA -0.028 4.312 4.340 0.000 0.000 0.273 193 L C 0.558 177.566 176.870 0.230 0.000 1.195 193 L CA 0.416 55.357 54.840 0.167 0.000 0.882 193 L CB 0.419 42.450 42.059 -0.046 0.000 1.133 193 L HN 0.065 nan 8.230 nan 0.000 0.483 194 Q N 3.238 123.281 119.800 0.405 0.000 2.322 194 Q HA 0.440 4.780 4.340 0.000 0.000 0.256 194 Q C -0.722 175.670 176.000 0.654 0.000 0.960 194 Q CA -0.274 55.802 55.803 0.455 0.000 0.934 194 Q CB 2.480 31.462 28.738 0.406 0.000 1.200 194 Q HN 0.452 nan 8.270 nan 0.000 0.435 195 V N 1.774 121.968 119.914 0.467 0.000 2.876 195 V HA 0.952 5.072 4.120 0.000 0.000 0.312 195 V C -0.651 175.419 176.094 -0.041 0.000 1.085 195 V CA -0.253 62.295 62.300 0.414 0.000 0.945 195 V CB 2.034 34.034 31.823 0.295 0.000 1.017 195 V HN 0.852 nan 8.190 nan 0.000 0.428 196 G N 2.575 111.165 108.800 -0.350 0.000 2.623 196 G HA2 0.831 4.791 3.960 0.000 0.000 0.290 196 G HA3 0.831 4.791 3.960 0.000 0.000 0.290 196 G C -0.558 174.143 174.900 -0.332 0.000 1.437 196 G CA 0.029 44.434 45.100 -1.159 0.000 0.798 196 G HN 1.493 nan 8.290 nan 0.000 0.488 197 G N -1.244 107.315 108.800 -0.401 0.000 2.578 197 G HA2 0.701 4.661 3.960 0.000 0.000 0.302 197 G HA3 0.701 4.661 3.960 0.000 0.000 0.302 197 G C -2.625 171.886 174.900 -0.649 0.000 1.243 197 G CA -0.110 44.749 45.100 -0.401 0.000 0.843 197 G HN 0.495 nan 8.290 nan 0.000 0.486 198 P HA 0.272 nan 4.420 nan 0.000 0.257 198 P C 0.811 177.811 177.300 -0.500 0.000 1.325 198 P CA 1.110 63.753 63.100 -0.762 0.000 0.850 198 P CB 0.712 31.991 31.700 -0.701 0.000 1.324 199 A N 0.321 122.926 122.820 -0.359 0.000 2.826 199 A HA -0.211 4.109 4.320 0.000 0.000 0.274 199 A C 0.597 177.744 177.584 -0.728 0.000 1.443 199 A CA 0.772 52.543 52.037 -0.443 0.000 0.833 199 A CB -2.733 16.151 19.000 -0.194 0.000 1.023 199 A HN 0.543 nan 8.150 nan 0.000 0.600 200 I N -3.437 116.769 120.570 -0.606 0.000 2.823 200 I HA 0.528 4.698 4.170 0.000 0.000 0.290 200 I C 1.135 176.950 176.117 -0.504 0.000 1.091 200 I CA -0.892 60.063 61.300 -0.575 0.000 1.365 200 I CB 0.820 38.507 38.000 -0.522 0.000 1.427 200 I HN 0.314 nan 8.210 nan 0.000 0.583 201 C N 3.355 122.480 119.300 -0.292 0.000 2.480 201 C HA 0.572 5.032 4.460 0.000 0.000 0.358 201 C C 1.299 176.244 174.990 -0.076 0.000 1.309 201 C CA 0.193 59.181 59.018 -0.050 0.000 2.465 201 C CB 0.682 28.421 27.740 -0.003 0.000 2.379 201 C HN 1.017 nan 8.230 nan 0.000 0.642 202 G N -0.164 108.659 108.800 0.039 0.000 2.667 202 G HA2 0.439 4.399 3.960 0.000 0.000 0.250 202 G HA3 0.439 4.399 3.960 0.000 0.000 0.250 202 G C 0.888 175.790 174.900 0.002 0.000 1.212 202 G CA 0.558 45.680 45.100 0.037 0.000 0.874 202 G HN 1.993 nan 8.290 nan 0.000 0.561 203 G N -2.043 106.768 108.800 0.018 0.000 2.148 203 G HA2 0.029 3.989 3.960 0.000 0.000 0.203 203 G HA3 0.029 3.989 3.960 0.000 0.000 0.203 203 G C 0.436 175.348 174.900 0.020 0.000 0.993 203 G CA 0.743 45.857 45.100 0.023 0.000 0.661 203 G HN 1.894 nan 8.290 nan 0.000 0.518 204 S N -0.397 115.315 115.700 0.019 0.000 2.539 204 S HA 0.297 4.767 4.470 0.000 0.000 0.176 204 S C 0.280 174.960 174.600 0.134 0.000 0.829 204 S CA 0.525 58.758 58.200 0.055 0.000 0.990 204 S CB -0.162 62.968 63.200 -0.118 0.000 1.717 204 S HN 0.118 nan 8.310 nan 0.000 0.519 205 D N 1.904 122.385 120.400 0.134 0.000 2.347 205 D HA -0.028 4.612 4.640 0.000 0.000 0.213 205 D C 2.171 178.597 176.300 0.209 0.000 0.985 205 D CA 0.463 54.553 54.000 0.150 0.000 0.879 205 D CB 0.199 41.059 40.800 0.100 0.000 0.919 205 D HN 0.789 nan 8.370 nan 0.000 0.526 206 E N 0.264 120.599 120.200 0.224 0.000 2.171 206 E HA -0.227 4.123 4.350 0.000 0.000 0.197 206 E C 1.671 178.434 176.600 0.273 0.000 0.997 206 E CA 0.732 57.257 56.400 0.208 0.000 0.810 206 E CB -0.946 28.851 29.700 0.161 0.000 0.738 206 E HN 0.352 nan 8.360 nan 0.000 0.467 207 W N 1.274 122.643 121.300 0.114 0.000 2.331 207 W HA -0.069 4.591 4.660 0.000 0.000 0.291 207 W C 2.429 179.084 176.519 0.227 0.000 1.214 207 W CA 1.226 58.671 57.345 0.167 0.000 1.228 207 W CB -0.471 29.021 29.460 0.053 0.000 1.135 207 W HN 0.058 nan 8.180 nan 0.000 0.537 208 I N -0.990 119.804 120.570 0.372 0.000 2.193 208 I HA -0.288 3.882 4.170 0.000 0.000 0.240 208 I C 2.347 178.632 176.117 0.280 0.000 1.084 208 I CA 1.662 63.139 61.300 0.296 0.000 1.365 208 I CB -0.968 37.142 38.000 0.184 0.000 1.064 208 I HN -0.180 nan 8.210 nan 0.000 0.410 209 T N 0.194 114.880 114.554 0.221 0.000 2.665 209 T HA -0.213 4.137 4.350 0.000 0.000 0.268 209 T C 1.510 176.334 174.700 0.207 0.000 1.035 209 T CA 1.794 64.006 62.100 0.185 0.000 1.151 209 T CB -0.356 68.602 68.868 0.149 0.000 0.862 209 T HN 0.290 nan 8.240 nan 0.000 0.438 210 D N 0.312 120.850 120.400 0.230 0.000 2.144 210 D HA -0.023 4.617 4.640 0.000 0.000 0.200 210 D C 1.689 178.090 176.300 0.167 0.000 0.978 210 D CA 0.529 54.678 54.000 0.248 0.000 0.833 210 D CB -0.450 40.510 40.800 0.266 0.000 0.961 210 D HN 0.326 nan 8.370 nan 0.000 0.470 211 F N 1.419 121.375 119.950 0.009 0.000 2.102 211 F HA -0.109 4.418 4.527 0.000 0.000 0.298 211 F C 1.970 177.652 175.800 -0.198 0.000 1.105 211 F CA 1.205 59.005 58.000 -0.334 0.000 1.239 211 F CB -0.353 38.623 39.000 -0.041 0.000 0.991 211 F HN -0.111 nan 8.300 nan 0.000 0.474 212 L N -0.911 120.219 121.223 -0.155 0.000 2.240 212 L HA -0.163 4.177 4.340 0.000 0.000 0.211 212 L C 2.617 179.496 176.870 0.015 0.000 1.106 212 L CA 0.991 55.764 54.840 -0.112 0.000 0.793 212 L CB -1.108 41.017 42.059 0.111 0.000 0.927 212 L HN 0.249 nan 8.230 nan 0.000 0.446 213 H N 0.390 119.457 119.070 -0.006 0.000 2.293 213 H HA -0.235 4.321 4.556 0.000 0.000 0.300 213 H C 2.205 177.513 175.328 -0.032 0.000 1.082 213 H CA 2.197 58.243 56.048 -0.002 0.000 1.308 213 H CB -0.156 29.623 29.762 0.028 0.000 1.375 213 H HN 0.319 nan 8.280 nan 0.000 0.495 214 F N 1.084 120.962 119.950 -0.121 0.000 2.091 214 F HA -0.274 4.253 4.527 0.000 0.000 0.299 214 F C 2.674 178.330 175.800 -0.239 0.000 1.103 214 F CA 1.871 59.741 58.000 -0.217 0.000 1.228 214 F CB -0.825 37.840 39.000 -0.558 0.000 0.984 214 F HN 0.173 nan 8.300 nan 0.000 0.477 215 C N 0.653 119.760 119.300 -0.323 0.000 2.440 215 C HA 0.007 4.467 4.460 0.000 0.000 0.278 215 C C 3.160 178.102 174.990 -0.081 0.000 1.295 215 C CA 0.881 59.705 59.018 -0.324 0.000 1.738 215 C CB -1.846 25.628 27.740 -0.443 0.000 1.987 215 C HN 0.686 nan 8.230 nan 0.000 0.492 216 A N 0.414 123.233 122.820 -0.002 0.000 1.845 216 A HA -0.216 4.104 4.320 0.000 0.000 0.215 216 A C 2.163 179.604 177.584 -0.239 0.000 1.195 216 A CA 1.695 53.627 52.037 -0.174 0.000 0.616 216 A CB -0.750 17.991 19.000 -0.432 0.000 0.832 216 A HN 0.639 nan 8.150 nan 0.000 0.443 217 E N -0.753 119.272 120.200 -0.292 0.000 2.118 217 E HA -0.163 4.187 4.350 0.000 0.000 0.195 217 E C 1.809 178.286 176.600 -0.203 0.000 0.992 217 E CA 0.992 57.266 56.400 -0.210 0.000 0.804 217 E CB -0.014 29.641 29.700 -0.074 0.000 0.741 217 E HN 0.495 nan 8.360 nan 0.000 0.458 218 R N -0.549 119.762 120.500 -0.315 0.000 2.397 218 R HA 0.209 4.549 4.340 0.000 0.000 0.241 218 R C -0.194 175.954 176.300 -0.253 0.000 0.914 218 R CA -0.151 55.750 56.100 -0.331 0.000 1.071 218 R CB 0.466 30.418 30.300 -0.580 0.000 1.116 218 R HN 0.032 nan 8.270 nan 0.000 0.524 219 R N 0.360 120.744 120.500 -0.193 0.000 3.264 219 R HA -0.123 4.217 4.340 0.000 0.000 0.251 219 R C -0.890 175.350 176.300 -0.101 0.000 0.971 219 R CA 0.284 56.325 56.100 -0.100 0.000 0.658 219 R CB -1.978 28.273 30.300 -0.082 0.000 1.095 219 R HN -0.042 nan 8.270 nan 0.000 0.443 220 V N 1.830 121.660 119.914 -0.140 0.000 2.407 220 V HA 0.286 4.406 4.120 0.000 0.000 0.278 220 V C -1.276 174.788 176.094 -0.049 0.000 1.037 220 V CA -1.721 60.511 62.300 -0.113 0.000 0.900 220 V CB 1.414 33.152 31.823 -0.141 0.000 0.983 220 V HN 0.109 nan 8.190 nan 0.000 0.459 221 P HA 0.182 nan 4.420 nan 0.000 0.267 221 P C -0.932 176.372 177.300 0.007 0.000 1.205 221 P CA 0.163 63.251 63.100 -0.020 0.000 0.765 221 P CB 0.857 32.546 31.700 -0.019 0.000 0.828 222 V N 2.031 121.858 119.914 -0.145 0.000 2.623 222 V HA 0.302 4.422 4.120 0.000 0.000 0.304 222 V C 0.191 176.181 176.094 -0.173 0.000 1.054 222 V CA -0.463 61.722 62.300 -0.191 0.000 0.882 222 V CB 2.204 33.670 31.823 -0.596 0.000 1.002 222 V HN 0.395 nan 8.190 nan 0.000 0.424 223 D N 2.893 123.273 120.400 -0.035 0.000 2.441 223 D HA 0.266 4.906 4.640 0.000 0.000 0.210 223 D C -0.178 176.261 176.300 0.232 0.000 1.102 223 D CA 0.808 54.881 54.000 0.122 0.000 0.840 223 D CB 1.296 42.251 40.800 0.258 0.000 0.990 223 D HN 0.600 nan 8.370 nan 0.000 0.505 224 F N -1.246 118.730 119.950 0.043 0.000 2.708 224 F HA 0.448 4.975 4.527 0.000 0.000 0.309 224 F C -1.615 174.191 175.800 0.010 0.000 1.120 224 F CA -1.402 56.582 58.000 -0.027 0.000 0.978 224 F CB 0.610 39.599 39.000 -0.018 0.000 1.283 224 F HN -0.378 nan 8.300 nan 0.000 0.439 225 V N 2.675 122.636 119.914 0.079 0.000 2.567 225 V HA 0.761 4.881 4.120 0.000 0.000 0.289 225 V C -0.089 176.098 176.094 0.155 0.000 1.049 225 V CA 0.077 62.412 62.300 0.058 0.000 0.969 225 V CB 1.481 33.327 31.823 0.038 0.000 0.995 225 V HN 1.059 nan 8.190 nan 0.000 0.471 226 S N 5.443 121.199 115.700 0.093 0.000 2.549 226 S HA 0.882 5.352 4.470 0.000 0.000 0.280 226 S C -0.937 173.603 174.600 -0.101 0.000 1.109 226 S CA -0.882 57.387 58.200 0.116 0.000 0.905 226 S CB 2.683 66.090 63.200 0.345 0.000 1.081 226 S HN 0.698 nan 8.310 nan 0.000 0.477 227 R N 1.024 121.438 120.500 -0.143 0.000 2.604 227 R HA 0.314 4.654 4.340 0.000 0.000 0.261 227 R C -1.735 174.481 176.300 -0.140 0.000 1.080 227 R CA -0.356 55.619 56.100 -0.208 0.000 0.917 227 R CB 1.381 31.621 30.300 -0.099 0.000 1.252 227 R HN 0.943 nan 8.270 nan 0.000 0.456 228 H N 0.410 119.417 119.070 -0.106 0.000 2.523 228 H HA 0.774 5.330 4.556 0.000 0.000 0.345 228 H C -0.451 174.852 175.328 -0.041 0.000 1.261 228 H CA -0.665 55.312 56.048 -0.118 0.000 1.343 228 H CB 1.755 31.455 29.762 -0.102 0.000 1.650 228 H HN 0.651 nan 8.280 nan 0.000 0.591 229 A N 1.726 124.555 122.820 0.015 0.000 2.485 229 A HA 0.523 4.843 4.320 0.000 0.000 0.285 229 A C -1.822 175.644 177.584 -0.196 0.000 1.045 229 A CA -0.515 51.564 52.037 0.069 0.000 0.792 229 A CB 0.422 19.601 19.000 0.298 0.000 1.307 229 A HN 0.522 nan 8.150 nan 0.000 0.406 230 Y N 0.208 120.622 120.300 0.191 0.000 2.602 230 Y HA 0.608 5.158 4.550 0.000 0.000 0.342 230 Y C 1.403 177.403 175.900 0.167 0.000 1.029 230 Y CA 0.079 58.296 58.100 0.195 0.000 1.080 230 Y CB 2.702 41.325 38.460 0.271 0.000 1.284 230 Y HN 0.655 nan 8.280 nan 0.000 0.485 231 T N -3.689 111.044 114.554 0.297 0.000 3.091 231 T HA 0.152 4.502 4.350 0.000 0.000 0.277 231 T C 0.035 174.817 174.700 0.138 0.000 0.996 231 T CA -0.225 61.995 62.100 0.200 0.000 0.897 231 T CB -0.323 68.678 68.868 0.222 0.000 1.109 231 T HN 0.456 nan 8.240 nan 0.000 0.534 232 S N 1.043 116.812 115.700 0.117 0.000 2.562 232 S HA 0.583 5.053 4.470 0.000 0.000 0.275 232 S C -0.164 174.475 174.600 0.066 0.000 1.281 232 S CA -0.872 57.315 58.200 -0.022 0.000 1.045 232 S CB 1.633 64.666 63.200 -0.277 0.000 0.962 232 S HN 0.354 nan 8.310 nan 0.000 0.503 233 K N 1.054 121.491 120.400 0.062 0.000 2.362 233 K HA 0.655 4.975 4.320 0.000 0.000 0.245 233 K C 0.409 177.090 176.600 0.134 0.000 1.040 233 K CA -0.652 55.714 56.287 0.133 0.000 0.961 233 K CB 0.448 33.014 32.500 0.111 0.000 1.252 233 K HN 0.833 nan 8.250 nan 0.000 0.503 234 A N 2.184 125.111 122.820 0.177 0.000 2.483 234 A HA 0.173 4.493 4.320 0.000 0.000 0.238 234 A C -2.138 175.506 177.584 0.100 0.000 1.070 234 A CA -0.926 51.220 52.037 0.181 0.000 0.770 234 A CB -0.630 18.456 19.000 0.142 0.000 1.008 234 A HN 0.366 nan 8.150 nan 0.000 0.497 235 P HA 0.137 nan 4.420 nan 0.000 0.271 235 P C -0.322 176.934 177.300 -0.072 0.000 1.226 235 P CA 0.309 63.354 63.100 -0.092 0.000 0.765 235 P CB 0.249 31.797 31.700 -0.252 0.000 0.835 236 H N 1.278 120.352 119.070 0.007 0.000 2.553 236 H HA 0.328 4.884 4.556 0.000 0.000 0.265 236 H C 0.336 175.680 175.328 0.026 0.000 0.964 236 H CA -0.108 55.947 56.048 0.012 0.000 1.156 236 H CB 0.237 30.009 29.762 0.016 0.000 1.411 236 H HN 0.274 nan 8.280 nan 0.000 0.558 237 K N 0.500 120.781 120.400 -0.199 0.000 2.550 237 K HA 0.351 4.671 4.320 0.000 0.000 0.252 237 K C -1.792 174.796 176.600 -0.020 0.000 0.943 237 K CA -0.828 55.448 56.287 -0.018 0.000 0.806 237 K CB 1.652 34.209 32.500 0.094 0.000 1.289 237 K HN 0.102 nan 8.250 nan 0.000 0.435 238 K N 2.329 122.710 120.400 -0.031 0.000 2.376 238 K HA 0.298 4.618 4.320 0.000 0.000 0.257 238 K C -0.333 176.312 176.600 0.076 0.000 0.939 238 K CA -0.794 55.463 56.287 -0.050 0.000 0.809 238 K CB 2.032 34.412 32.500 -0.200 0.000 1.121 238 K HN 0.785 nan 8.250 nan 0.000 0.425 239 T N -1.271 113.353 114.554 0.117 0.000 2.880 239 T HA 0.234 4.584 4.350 0.000 0.000 0.279 239 T C 1.163 175.894 174.700 0.051 0.000 0.990 239 T CA -0.670 61.496 62.100 0.110 0.000 0.938 239 T CB 0.200 69.121 68.868 0.088 0.000 1.206 239 T HN 0.528 nan 8.240 nan 0.000 0.573 240 F N 0.221 120.171 119.950 -0.001 0.000 2.546 240 F HA 0.209 4.736 4.527 0.000 0.000 0.298 240 F C 1.557 177.333 175.800 -0.040 0.000 1.120 240 F CA 0.848 58.844 58.000 -0.007 0.000 1.456 240 F CB -0.506 38.487 39.000 -0.010 0.000 1.088 240 F HN 0.784 nan 8.300 nan 0.000 0.572 241 E N -1.349 118.369 120.200 -0.804 0.000 2.676 241 E HA 0.188 4.538 4.350 0.000 0.000 0.225 241 E C -0.788 175.496 176.600 -0.527 0.000 0.944 241 E CA -0.376 55.561 56.400 -0.773 0.000 1.156 241 E CB -0.251 28.678 29.700 -1.284 0.000 1.117 241 E HN 0.517 nan 8.360 nan 0.000 0.523 242 Y N -0.060 120.114 120.300 -0.210 0.000 2.492 242 Y HA 0.409 4.959 4.550 0.000 0.000 0.346 242 Y C -0.983 174.871 175.900 -0.077 0.000 0.997 242 Y CA -1.375 56.563 58.100 -0.271 0.000 1.025 242 Y CB 1.980 40.093 38.460 -0.577 0.000 1.263 242 Y HN -0.052 nan 8.280 nan 0.000 0.454 243 Y N 2.158 122.319 120.300 -0.231 0.000 2.335 243 Y HA 0.341 4.891 4.550 0.000 0.000 0.339 243 Y C -0.913 174.717 175.900 -0.450 0.000 0.987 243 Y CA -1.047 56.900 58.100 -0.254 0.000 1.140 243 Y CB 1.111 39.469 38.460 -0.171 0.000 1.173 243 Y HN 0.490 nan 8.280 nan 0.000 0.486 244 Y N 2.718 122.926 120.300 -0.153 0.000 2.328 244 Y HA 0.371 4.921 4.550 0.000 0.000 0.337 244 Y C -0.172 175.433 175.900 -0.491 0.000 1.008 244 Y CA -0.656 57.248 58.100 -0.326 0.000 1.129 244 Y CB 1.267 39.496 38.460 -0.385 0.000 1.185 244 Y HN 0.452 nan 8.280 nan 0.000 0.476 245 Q N 2.064 121.801 119.800 -0.105 0.000 2.359 245 Q HA 0.283 4.623 4.340 0.000 0.000 0.274 245 Q C -1.081 174.996 176.000 0.128 0.000 1.074 245 Q CA -1.087 54.708 55.803 -0.013 0.000 0.810 245 Q CB 2.747 31.401 28.738 -0.141 0.000 1.342 245 Q HN 0.620 nan 8.270 nan 0.000 0.427 246 E N 1.690 122.019 120.200 0.215 0.000 2.398 246 E HA 0.166 4.516 4.350 0.000 0.000 0.263 246 E C -0.839 175.788 176.600 0.045 0.000 1.046 246 E CA 0.171 56.637 56.400 0.109 0.000 0.908 246 E CB 0.714 30.459 29.700 0.074 0.000 0.963 246 E HN 0.329 nan 8.360 nan 0.000 0.431 247 L N 3.051 124.297 121.223 0.038 0.000 2.329 247 L HA 0.284 4.624 4.340 0.000 0.000 0.279 247 L C 0.333 177.268 176.870 0.109 0.000 1.014 247 L CA -0.885 53.978 54.840 0.038 0.000 0.814 247 L CB 1.494 43.544 42.059 -0.015 0.000 1.257 247 L HN 0.386 nan 8.230 nan 0.000 0.424 248 E N 3.467 123.747 120.200 0.133 0.000 2.390 248 E HA 0.210 4.560 4.350 0.000 0.000 0.261 248 E C -2.235 174.516 176.600 0.252 0.000 1.076 248 E CA -1.494 54.997 56.400 0.152 0.000 0.905 248 E CB 0.511 30.287 29.700 0.126 0.000 0.984 248 E HN 0.274 nan 8.360 nan 0.000 0.427 249 P HA 0.079 nan 4.420 nan 0.000 0.272 249 P C -2.163 175.123 177.300 -0.024 0.000 1.240 249 P CA -1.279 61.875 63.100 0.091 0.000 0.791 249 P CB -0.079 31.634 31.700 0.021 0.000 0.978 250 P HA -0.143 nan 4.420 nan 0.000 0.219 250 P C 1.491 178.666 177.300 -0.209 0.000 1.146 250 P CA 1.352 64.177 63.100 -0.459 0.000 0.808 250 P CB -0.094 31.194 31.700 -0.687 0.000 0.779 251 E N -0.207 119.908 120.200 -0.143 0.000 2.160 251 E HA -0.221 4.129 4.350 0.000 0.000 0.195 251 E C 1.728 178.259 176.600 -0.115 0.000 0.991 251 E CA 0.949 57.283 56.400 -0.111 0.000 0.810 251 E CB -0.661 29.002 29.700 -0.062 0.000 0.742 251 E HN 0.314 nan 8.360 nan 0.000 0.466 252 D N 0.532 120.892 120.400 -0.066 0.000 2.104 252 D HA -0.193 4.447 4.640 0.000 0.000 0.194 252 D C 2.113 178.350 176.300 -0.103 0.000 0.994 252 D CA 1.103 55.076 54.000 -0.045 0.000 0.830 252 D CB -0.123 40.693 40.800 0.026 0.000 0.959 252 D HN 0.187 nan 8.370 nan 0.000 0.452 253 M N 0.027 119.548 119.600 -0.132 0.000 2.117 253 M HA -0.157 4.323 4.480 0.000 0.000 0.262 253 M C 2.336 178.225 176.300 -0.685 0.000 1.065 253 M CA 1.177 56.292 55.300 -0.309 0.000 1.114 253 M CB -0.034 32.401 32.600 -0.276 0.000 1.361 253 M HN 0.023 nan 8.290 nan 0.000 0.408 254 L N -0.188 120.676 121.223 -0.599 0.000 2.131 254 L HA -0.198 4.142 4.340 0.000 0.000 0.210 254 L C 2.346 178.923 176.870 -0.489 0.000 1.092 254 L CA 1.228 55.698 54.840 -0.616 0.000 0.759 254 L CB -0.605 41.273 42.059 -0.303 0.000 0.903 254 L HN 0.347 nan 8.230 nan 0.000 0.435 255 E N -0.022 119.980 120.200 -0.330 0.000 2.107 255 E HA -0.189 4.161 4.350 0.000 0.000 0.191 255 E C 2.141 178.641 176.600 -0.167 0.000 0.982 255 E CA 0.929 57.182 56.400 -0.245 0.000 0.809 255 E CB 0.067 29.679 29.700 -0.146 0.000 0.756 255 E HN 0.345 nan 8.360 nan 0.000 0.459 256 Q N -0.717 119.006 119.800 -0.128 0.000 2.029 256 Q HA -0.207 4.133 4.340 0.000 0.000 0.209 256 Q C 1.856 177.923 176.000 0.110 0.000 0.999 256 Q CA 2.059 57.861 55.803 -0.001 0.000 0.857 256 Q CB -0.320 28.440 28.738 0.037 0.000 0.926 256 Q HN 0.326 nan 8.270 nan 0.000 0.415 257 F N 0.868 120.717 119.950 -0.167 0.000 2.095 257 F HA -0.201 4.326 4.527 0.000 0.000 0.298 257 F C 2.287 177.977 175.800 -0.183 0.000 1.104 257 F CA 1.317 59.226 58.000 -0.153 0.000 1.232 257 F CB -0.945 37.972 39.000 -0.138 0.000 0.987 257 F HN 0.096 nan 8.300 nan 0.000 0.475 258 K N -0.244 120.003 120.400 -0.254 0.000 2.026 258 K HA -0.160 4.160 4.320 0.000 0.000 0.208 258 K C 2.134 178.676 176.600 -0.095 0.000 1.048 258 K CA 1.894 57.966 56.287 -0.358 0.000 0.929 258 K CB -0.359 31.700 32.500 -0.735 0.000 0.713 258 K HN 0.139 nan 8.250 nan 0.000 0.439 259 T N 0.740 115.245 114.554 -0.081 0.000 2.665 259 T HA -0.135 4.215 4.350 0.000 0.000 0.268 259 T C 1.786 176.498 174.700 0.021 0.000 1.035 259 T CA 1.621 63.711 62.100 -0.018 0.000 1.151 259 T CB -0.109 68.754 68.868 -0.009 0.000 0.862 259 T HN 0.021 nan 8.240 nan 0.000 0.438 260 V N 1.490 121.425 119.914 0.034 0.000 2.453 260 V HA -0.099 4.021 4.120 0.000 0.000 0.247 260 V C 2.535 178.656 176.094 0.045 0.000 1.048 260 V CA 1.647 63.975 62.300 0.047 0.000 1.049 260 V CB -0.543 31.308 31.823 0.047 0.000 0.672 260 V HN 0.295 nan 8.190 nan 0.000 0.457 261 R N 1.725 122.254 120.500 0.048 0.000 2.081 261 R HA -0.064 4.276 4.340 0.000 0.000 0.235 261 R C 2.067 178.402 176.300 0.059 0.000 1.131 261 R CA 2.040 58.174 56.100 0.057 0.000 0.960 261 R CB -0.969 29.392 30.300 0.102 0.000 0.856 261 R HN 0.387 nan 8.270 nan 0.000 0.436 262 A N 0.637 123.490 122.820 0.055 0.000 2.015 262 A HA -0.016 4.304 4.320 0.000 0.000 0.219 262 A C 2.252 179.867 177.584 0.053 0.000 1.163 262 A CA 1.215 53.284 52.037 0.052 0.000 0.646 262 A CB -0.510 18.515 19.000 0.042 0.000 0.806 262 A HN 0.375 nan 8.150 nan 0.000 0.448 263 L N -0.694 120.563 121.223 0.056 0.000 2.093 263 L HA -0.153 4.187 4.340 0.000 0.000 0.208 263 L C 2.334 179.248 176.870 0.073 0.000 1.085 263 L CA 1.211 56.092 54.840 0.068 0.000 0.755 263 L CB -0.426 41.680 42.059 0.080 0.000 0.904 263 L HN 0.414 nan 8.230 nan 0.000 0.435 264 I N -0.931 119.678 120.570 0.065 0.000 2.353 264 I HA -0.189 3.981 4.170 0.000 0.000 0.248 264 I C 2.449 178.600 176.117 0.057 0.000 1.119 264 I CA 0.654 61.991 61.300 0.062 0.000 1.417 264 I CB -0.254 37.770 38.000 0.040 0.000 1.078 264 I HN 0.192 nan 8.210 nan 0.000 0.421 265 R N 0.832 121.364 120.500 0.053 0.000 2.235 265 R HA -0.055 4.285 4.340 0.000 0.000 0.213 265 R C 1.477 177.804 176.300 0.045 0.000 1.059 265 R CA 0.778 56.909 56.100 0.052 0.000 0.997 265 R CB -0.329 30.003 30.300 0.054 0.000 0.884 265 R HN 0.514 nan 8.270 nan 0.000 0.462 266 Q N 0.470 120.298 119.800 0.046 0.000 2.280 266 Q HA 0.065 4.405 4.340 0.000 0.000 0.201 266 Q C 0.301 176.322 176.000 0.035 0.000 0.890 266 Q CA -0.131 55.695 55.803 0.039 0.000 0.947 266 Q CB 0.842 29.606 28.738 0.043 0.000 1.081 266 Q HN 0.157 nan 8.270 nan 0.000 0.502 267 S N -0.767 114.956 115.700 0.039 0.000 2.730 267 S HA 0.356 4.826 4.470 0.000 0.000 0.284 267 S C -2.048 172.524 174.600 -0.046 0.000 1.153 267 S CA -1.406 56.815 58.200 0.036 0.000 0.995 267 S CB 0.986 64.247 63.200 0.101 0.000 1.058 267 S HN -0.197 nan 8.310 nan 0.000 0.552 268 P HA 0.084 nan 4.420 nan 0.000 0.228 268 P C -0.413 176.537 177.300 -0.584 0.000 1.151 268 P CA 0.994 63.836 63.100 -0.430 0.000 0.770 268 P CB -0.209 31.093 31.700 -0.663 0.000 0.786 269 F N -0.672 119.224 119.950 -0.090 0.000 2.530 269 F HA 0.321 4.848 4.527 0.000 0.000 0.318 269 F C -1.426 174.246 175.800 -0.214 0.000 1.356 269 F CA -2.261 55.637 58.000 -0.170 0.000 1.135 269 F CB 0.624 39.460 39.000 -0.274 0.000 1.315 269 F HN -0.081 nan 8.300 nan 0.000 0.549 270 P HA -0.216 nan 4.420 nan 0.000 0.223 270 P C 0.985 178.327 177.300 0.071 0.000 1.144 270 P CA 1.653 64.798 63.100 0.074 0.000 0.783 270 P CB -0.191 31.564 31.700 0.092 0.000 0.771 271 H N -2.129 117.001 119.070 0.099 0.000 2.586 271 H HA 0.258 4.814 4.556 0.000 0.000 0.273 271 H C 0.696 176.070 175.328 0.077 0.000 0.997 271 H CA -0.475 55.620 56.048 0.078 0.000 1.177 271 H CB -0.717 29.090 29.762 0.074 0.000 1.471 271 H HN 0.093 nan 8.280 nan 0.000 0.538 272 L N 2.960 124.017 121.223 -0.278 0.000 2.456 272 L HA 0.174 4.514 4.340 0.000 0.000 0.272 272 L C -1.981 174.862 176.870 -0.046 0.000 1.189 272 L CA -1.764 52.982 54.840 -0.156 0.000 0.846 272 L CB 0.288 42.246 42.059 -0.169 0.000 1.111 272 L HN 0.035 nan 8.230 nan 0.000 0.475 273 P HA 0.103 nan 4.420 nan 0.000 0.272 273 P C -0.900 176.269 177.300 -0.220 0.000 1.223 273 P CA -0.383 62.650 63.100 -0.112 0.000 0.784 273 P CB 0.683 32.311 31.700 -0.120 0.000 0.923 274 L N 3.947 125.013 121.223 -0.261 0.000 2.316 274 L HA 0.378 4.718 4.340 0.000 0.000 0.280 274 L C -0.963 175.726 176.870 -0.303 0.000 1.006 274 L CA -0.394 54.302 54.840 -0.239 0.000 0.836 274 L CB 0.117 42.103 42.059 -0.122 0.000 1.221 274 L HN 0.346 nan 8.230 nan 0.000 0.418 275 H N 6.436 125.527 119.070 0.035 0.000 2.504 275 H HA 0.420 4.976 4.556 0.000 0.000 0.322 275 H C -0.332 174.943 175.328 -0.087 0.000 1.055 275 H CA -0.894 55.137 56.048 -0.028 0.000 1.231 275 H CB 1.689 31.471 29.762 0.033 0.000 1.417 275 H HN 0.424 nan 8.280 nan 0.000 0.472 276 I N 4.161 124.699 120.570 -0.053 0.000 2.278 276 I HA -0.031 4.139 4.170 0.000 0.000 0.296 276 I C 1.505 177.613 176.117 -0.014 0.000 1.121 276 I CA 0.020 61.263 61.300 -0.095 0.000 1.267 276 I CB 0.173 37.991 38.000 -0.303 0.000 1.447 276 I HN 0.606 nan 8.210 nan 0.000 0.509 277 T N 2.018 116.542 114.554 -0.050 0.000 3.055 277 T HA 0.104 4.454 4.350 0.000 0.000 0.265 277 T C 0.616 175.247 174.700 -0.115 0.000 1.111 277 T CA 0.458 62.445 62.100 -0.188 0.000 1.118 277 T CB 0.130 68.832 68.868 -0.277 0.000 0.909 277 T HN 0.545 nan 8.240 nan 0.000 0.501 278 E N 0.477 120.645 120.200 -0.055 0.000 2.256 278 E HA 0.559 4.909 4.350 0.000 0.000 0.268 278 E C -1.617 174.852 176.600 -0.219 0.000 0.877 278 E CA -1.180 55.013 56.400 -0.344 0.000 0.757 278 E CB 2.181 31.254 29.700 -1.045 0.000 1.183 278 E HN 0.614 nan 8.360 nan 0.000 0.418 279 Y N 0.927 121.004 120.300 -0.372 0.000 2.609 279 Y HA 0.698 5.248 4.550 0.000 0.000 0.336 279 Y C -1.209 174.439 175.900 -0.419 0.000 1.129 279 Y CA -0.680 57.113 58.100 -0.511 0.000 1.040 279 Y CB 1.936 40.377 38.460 -0.033 0.000 1.310 279 Y HN 0.627 nan 8.280 nan 0.000 0.460 280 N N -1.006 117.416 118.700 -0.464 0.000 3.373 280 N HA 0.246 4.986 4.740 0.000 0.000 0.275 280 N C 0.053 175.625 175.510 0.104 0.000 1.489 280 N CA -0.083 52.832 53.050 -0.225 0.000 0.872 280 N CB 1.288 39.718 38.487 -0.094 0.000 1.555 280 N HN 0.897 nan 8.380 nan 0.000 0.500 281 T N -1.451 113.137 114.554 0.055 0.000 2.612 281 T HA 0.034 4.384 4.350 0.000 0.000 0.251 281 T C 1.143 175.869 174.700 0.044 0.000 1.090 281 T CA 1.007 63.000 62.100 -0.178 0.000 1.198 281 T CB -0.696 67.871 68.868 -0.500 0.000 0.878 281 T HN 0.368 nan 8.240 nan 0.000 0.401 282 S N 1.087 116.757 115.700 -0.050 0.000 2.601 282 S HA 0.293 4.763 4.470 0.000 0.000 0.271 282 S C 0.438 175.178 174.600 0.233 0.000 1.305 282 S CA -0.830 57.296 58.200 -0.123 0.000 1.022 282 S CB 0.457 63.409 63.200 -0.414 0.000 0.940 282 S HN 0.595 nan 8.310 nan 0.000 0.525 283 Y N 1.659 121.955 120.300 -0.006 0.000 2.493 283 Y HA 0.521 5.071 4.550 0.000 0.000 0.275 283 Y C 0.632 176.661 175.900 0.216 0.000 1.183 283 Y CA -0.915 56.956 58.100 -0.383 0.000 1.258 283 Y CB -0.783 37.051 38.460 -1.043 0.000 1.108 283 Y HN 0.419 nan 8.280 nan 0.000 0.521 284 S N 2.700 118.520 115.700 0.200 0.000 2.475 284 S HA 0.388 4.858 4.470 0.000 0.000 0.298 284 S C -1.979 172.243 174.600 -0.630 0.000 1.119 284 S CA -1.841 56.311 58.200 -0.080 0.000 1.085 284 S CB 1.269 64.297 63.200 -0.287 0.000 1.028 284 S HN 0.096 nan 8.310 nan 0.000 0.489 285 P HA 0.155 nan 4.420 nan 0.000 0.245 285 P C 0.374 177.298 177.300 -0.626 0.000 1.212 285 P CA 0.358 62.745 63.100 -1.189 0.000 0.774 285 P CB -0.502 30.892 31.700 -0.511 0.000 0.999 286 I N -4.743 115.563 120.570 -0.441 0.000 3.491 286 I HA 0.415 4.585 4.170 0.000 0.000 0.332 286 I C -0.124 175.855 176.117 -0.229 0.000 1.565 286 I CA -0.651 60.496 61.300 -0.254 0.000 1.050 286 I CB -0.234 37.687 38.000 -0.133 0.000 1.348 286 I HN -0.293 nan 8.210 nan 0.000 0.506 287 N N 3.119 121.625 118.700 -0.322 0.000 2.462 287 N HA 0.335 5.075 4.740 0.000 0.000 0.242 287 N C -1.811 173.435 175.510 -0.440 0.000 1.010 287 N CA -1.963 50.842 53.050 -0.407 0.000 0.939 287 N CB 1.748 39.966 38.487 -0.448 0.000 1.127 287 N HN -0.037 nan 8.380 nan 0.000 0.509 288 P HA -0.171 nan 4.420 nan 0.000 0.221 288 P C 1.497 178.509 177.300 -0.480 0.000 1.141 288 P CA 0.551 63.398 63.100 -0.422 0.000 0.794 288 P CB 0.449 31.948 31.700 -0.335 0.000 0.764 289 V N -0.299 119.342 119.914 -0.455 0.000 2.469 289 V HA -0.284 3.836 4.120 0.000 0.000 0.251 289 V C 2.099 177.938 176.094 -0.426 0.000 1.064 289 V CA 2.029 64.059 62.300 -0.448 0.000 1.066 289 V CB -1.051 30.523 31.823 -0.416 0.000 0.667 289 V HN 0.233 nan 8.190 nan 0.000 0.461 290 H N 0.004 118.886 119.070 -0.313 0.000 2.456 290 H HA -0.072 4.484 4.556 0.000 0.000 0.296 290 H C 1.817 176.989 175.328 -0.259 0.000 1.079 290 H CA 1.678 57.588 56.048 -0.230 0.000 1.322 290 H CB -0.219 29.384 29.762 -0.265 0.000 1.388 290 H HN 0.556 nan 8.280 nan 0.000 0.538 291 D N 0.772 120.988 120.400 -0.308 0.000 2.349 291 D HA -0.029 4.611 4.640 0.000 0.000 0.224 291 D C 1.208 177.116 176.300 -0.653 0.000 1.029 291 D CA 0.317 54.060 54.000 -0.428 0.000 0.879 291 D CB 0.162 40.641 40.800 -0.536 0.000 0.906 291 D HN 0.416 nan 8.370 nan 0.000 0.528 292 T N -3.117 111.053 114.554 -0.641 0.000 2.912 292 T HA 0.570 4.920 4.350 0.000 0.000 0.280 292 T C 1.388 175.969 174.700 -0.197 0.000 0.989 292 T CA -0.374 61.375 62.100 -0.586 0.000 0.995 292 T CB 2.114 70.585 68.868 -0.662 0.000 1.077 292 T HN -0.129 nan 8.240 nan 0.000 0.531 293 A N 0.509 123.283 122.820 -0.076 0.000 2.014 293 A HA 0.110 4.430 4.320 0.000 0.000 0.218 293 A C 2.186 179.802 177.584 0.053 0.000 1.163 293 A CA 1.157 53.218 52.037 0.040 0.000 0.652 293 A CB -1.043 18.014 19.000 0.096 0.000 0.808 293 A HN 0.916 nan 8.150 nan 0.000 0.449 294 L N -0.006 121.225 121.223 0.013 0.000 2.079 294 L HA -0.214 4.126 4.340 0.000 0.000 0.210 294 L C 2.262 179.191 176.870 0.098 0.000 1.081 294 L CA 1.986 56.864 54.840 0.063 0.000 0.752 294 L CB -0.398 41.675 42.059 0.024 0.000 0.896 294 L HN 0.532 nan 8.230 nan 0.000 0.433 295 N N -0.288 118.426 118.700 0.024 0.000 2.120 295 N HA -0.208 4.532 4.740 0.000 0.000 0.188 295 N C 1.811 177.409 175.510 0.147 0.000 1.024 295 N CA 1.374 54.463 53.050 0.065 0.000 0.852 295 N CB 0.010 38.510 38.487 0.022 0.000 1.003 295 N HN 0.522 nan 8.380 nan 0.000 0.424 296 A N 1.079 123.963 122.820 0.106 0.000 1.877 296 A HA -0.020 4.300 4.320 0.000 0.000 0.216 296 A C 2.369 180.015 177.584 0.103 0.000 1.186 296 A CA 1.899 53.995 52.037 0.099 0.000 0.620 296 A CB -0.971 18.088 19.000 0.098 0.000 0.822 296 A HN 0.428 nan 8.150 nan 0.000 0.443 297 A N -2.005 120.905 122.820 0.150 0.000 1.972 297 A HA -0.120 4.200 4.320 0.000 0.000 0.219 297 A C 2.113 179.756 177.584 0.099 0.000 1.169 297 A CA 1.624 53.767 52.037 0.177 0.000 0.635 297 A CB -0.696 18.445 19.000 0.234 0.000 0.810 297 A HN 0.739 nan 8.150 nan 0.000 0.446 298 Y N -0.767 119.547 120.300 0.024 0.000 2.243 298 Y HA -0.058 4.492 4.550 0.000 0.000 0.293 298 Y C 1.905 177.785 175.900 -0.034 0.000 1.124 298 Y CA 1.423 59.536 58.100 0.020 0.000 1.159 298 Y CB -0.016 38.480 38.460 0.060 0.000 1.008 298 Y HN 0.228 nan 8.280 nan 0.000 0.527 299 I N 0.483 121.217 120.570 0.273 0.000 2.676 299 I HA -0.167 4.003 4.170 0.000 0.000 0.259 299 I C 2.467 178.459 176.117 -0.209 0.000 1.194 299 I CA 1.148 62.564 61.300 0.194 0.000 1.473 299 I CB -0.916 37.245 38.000 0.268 0.000 1.096 299 I HN 0.325 nan 8.210 nan 0.000 0.443 300 A N 0.427 123.001 122.820 -0.411 0.000 1.865 300 A HA -0.298 4.022 4.320 0.000 0.000 0.217 300 A C 2.444 179.318 177.584 -1.184 0.000 1.191 300 A CA 2.153 53.707 52.037 -0.806 0.000 0.623 300 A CB -0.627 17.863 19.000 -0.851 0.000 0.826 300 A HN 0.330 nan 8.150 nan 0.000 0.444 301 R N -0.087 119.713 120.500 -1.167 0.000 2.103 301 R HA -0.149 4.191 4.340 0.000 0.000 0.242 301 R C 1.741 177.856 176.300 -0.308 0.000 1.142 301 R CA 2.024 57.770 56.100 -0.590 0.000 0.960 301 R CB -0.556 29.626 30.300 -0.196 0.000 0.858 301 R HN 0.483 nan 8.270 nan 0.000 0.439 302 I N 0.552 120.971 120.570 -0.252 0.000 2.202 302 I HA -0.217 3.953 4.170 0.000 0.000 0.242 302 I C 2.220 178.313 176.117 -0.040 0.000 1.091 302 I CA 1.186 62.406 61.300 -0.134 0.000 1.368 302 I CB -1.192 36.827 38.000 0.032 0.000 1.058 302 I HN 0.212 nan 8.210 nan 0.000 0.410 303 L N 0.123 121.256 121.223 -0.150 0.000 2.042 303 L HA -0.245 4.095 4.340 0.000 0.000 0.210 303 L C 2.782 179.598 176.870 -0.089 0.000 1.076 303 L CA 1.621 56.296 54.840 -0.274 0.000 0.749 303 L CB -0.782 40.339 42.059 -1.562 0.000 0.893 303 L HN 0.238 nan 8.230 nan 0.000 0.432 304 S N -0.425 115.192 115.700 -0.139 0.000 2.353 304 S HA -0.220 4.250 4.470 0.000 0.000 0.222 304 S C 1.836 176.637 174.600 0.335 0.000 1.035 304 S CA 1.900 60.266 58.200 0.278 0.000 1.025 304 S CB -0.005 63.365 63.200 0.284 0.000 0.902 304 S HN 0.505 nan 8.310 nan 0.000 0.440 305 E N -1.142 119.158 120.200 0.165 0.000 2.465 305 E HA 0.196 4.546 4.350 0.000 0.000 0.209 305 E C 2.021 178.627 176.600 0.010 0.000 0.951 305 E CA 0.333 56.797 56.400 0.108 0.000 0.997 305 E CB -0.075 29.691 29.700 0.110 0.000 1.025 305 E HN 0.573 nan 8.360 nan 0.000 0.500 306 G N 1.185 109.908 108.800 -0.128 0.000 2.440 306 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 306 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 306 G C 1.538 176.293 174.900 -0.243 0.000 1.154 306 G CA 0.865 45.732 45.100 -0.388 0.000 0.767 306 G HN 0.368 nan 8.290 nan 0.000 0.552 307 G N 0.714 109.527 108.800 0.022 0.000 2.516 307 G HA2 -0.173 3.787 3.960 0.000 0.000 0.221 307 G HA3 -0.173 3.787 3.960 0.000 0.000 0.221 307 G C 1.340 176.209 174.900 -0.051 0.000 1.107 307 G CA 1.269 46.457 45.100 0.146 0.000 0.747 307 G HN 0.363 nan 8.290 nan 0.000 0.567 308 D N -0.319 119.944 120.400 -0.227 0.000 2.144 308 D HA -0.081 4.559 4.640 0.000 0.000 0.199 308 D C 1.643 177.631 176.300 -0.520 0.000 0.984 308 D CA 1.016 54.718 54.000 -0.498 0.000 0.834 308 D CB -0.182 40.012 40.800 -1.010 0.000 0.955 308 D HN 0.616 nan 8.370 nan 0.000 0.465 309 Y N -0.712 119.602 120.300 0.023 0.000 2.498 309 Y HA 0.205 4.755 4.550 0.000 0.000 0.259 309 Y C 0.766 176.641 175.900 -0.042 0.000 1.086 309 Y CA -0.494 57.616 58.100 0.017 0.000 1.287 309 Y CB 0.910 39.417 38.460 0.079 0.000 1.146 309 Y HN -0.207 nan 8.280 nan 0.000 0.523 310 V N -3.782 116.147 119.914 0.026 0.000 3.007 310 V HA 0.398 4.518 4.120 0.000 0.000 0.311 310 V C -0.131 175.959 176.094 -0.006 0.000 1.120 310 V CA -0.932 61.329 62.300 -0.066 0.000 0.980 310 V CB 2.306 33.949 31.823 -0.301 0.000 1.033 310 V HN 0.009 nan 8.190 nan 0.000 0.429 311 D N 1.681 122.069 120.400 -0.020 0.000 2.194 311 D HA 0.047 4.687 4.640 0.000 0.000 0.204 311 D C 0.898 177.176 176.300 -0.038 0.000 0.964 311 D CA 1.839 55.816 54.000 -0.038 0.000 0.846 311 D CB 0.600 41.367 40.800 -0.056 0.000 0.962 311 D HN 0.875 nan 8.370 nan 0.000 0.490 312 S N -0.064 115.711 115.700 0.126 0.000 2.556 312 S HA 0.600 5.070 4.470 0.000 0.000 0.271 312 S C -1.195 173.585 174.600 0.300 0.000 1.135 312 S CA -1.031 57.267 58.200 0.163 0.000 0.858 312 S CB 1.688 64.982 63.200 0.157 0.000 1.114 312 S HN 0.071 nan 8.310 nan 0.000 0.468 313 F N -0.863 119.103 119.950 0.025 0.000 2.585 313 F HA 0.791 5.318 4.527 0.000 0.000 0.319 313 F C -0.432 175.533 175.800 0.274 0.000 1.165 313 F CA -1.124 56.855 58.000 -0.036 0.000 0.949 313 F CB 1.350 40.166 39.000 -0.307 0.000 1.218 313 F HN 0.591 nan 8.300 nan 0.000 0.453 314 S N 3.547 119.474 115.700 0.379 0.000 2.438 314 S HA 0.410 4.880 4.470 0.000 0.000 0.316 314 S C -1.258 173.542 174.600 0.334 0.000 1.084 314 S CA -0.397 57.942 58.200 0.231 0.000 1.107 314 S CB 0.257 63.434 63.200 -0.040 0.000 0.981 314 S HN 0.670 nan 8.310 nan 0.000 0.466 315 Y N 5.856 126.169 120.300 0.022 0.000 2.393 315 Y HA 0.320 4.870 4.550 0.000 0.000 0.338 315 Y C -0.294 175.447 175.900 -0.266 0.000 1.029 315 Y CA -0.454 57.444 58.100 -0.336 0.000 1.239 315 Y CB 0.476 38.771 38.460 -0.274 0.000 1.170 315 Y HN 0.758 nan 8.280 nan 0.000 0.515 316 W N 10.032 130.800 121.300 -0.886 0.000 2.316 316 W HA 0.333 4.993 4.660 0.000 0.000 0.339 316 W C -1.142 174.832 176.519 -0.908 0.000 1.002 316 W CA -0.247 56.646 57.345 -0.753 0.000 1.465 316 W CB 0.807 29.811 29.460 -0.761 0.000 1.300 316 W HN 0.785 nan 8.180 nan 0.000 0.378 317 T N 1.210 115.406 114.554 -0.596 0.000 2.716 317 T HA 0.357 4.707 4.350 0.000 0.000 0.286 317 T C 0.490 175.092 174.700 -0.163 0.000 1.052 317 T CA -0.651 61.156 62.100 -0.488 0.000 1.024 317 T CB 1.155 69.586 68.868 -0.729 0.000 1.349 317 T HN 0.299 nan 8.240 nan 0.000 0.525 318 F N -0.082 119.664 119.950 -0.340 0.000 2.558 318 F HA 0.515 5.042 4.527 0.000 0.000 0.298 318 F C 0.599 176.294 175.800 -0.175 0.000 1.119 318 F CA 0.152 57.984 58.000 -0.280 0.000 1.451 318 F CB -0.084 38.706 39.000 -0.349 0.000 1.091 318 F HN 0.659 nan 8.300 nan 0.000 0.563 319 S N -0.602 114.455 115.700 -1.072 0.000 2.556 319 S HA 0.288 4.758 4.470 0.000 0.000 0.271 319 S C -0.281 174.003 174.600 -0.527 0.000 1.135 319 S CA -0.699 56.956 58.200 -0.909 0.000 0.858 319 S CB 1.311 63.480 63.200 -1.717 0.000 1.114 319 S HN 0.108 nan 8.310 nan 0.000 0.468 320 D N 1.269 121.504 120.400 -0.276 0.000 2.355 320 D HA 0.107 4.747 4.640 0.000 0.000 0.218 320 D C 0.399 176.621 176.300 -0.130 0.000 1.004 320 D CA 0.480 54.392 54.000 -0.147 0.000 0.880 320 D CB 0.049 40.865 40.800 0.028 0.000 0.911 320 D HN 0.363 nan 8.370 nan 0.000 0.528 321 V N 2.204 121.944 119.914 -0.289 0.000 2.450 321 V HA -0.002 4.118 4.120 0.000 0.000 0.264 321 V C -0.153 175.943 176.094 0.004 0.000 0.996 321 V CA 0.622 62.797 62.300 -0.209 0.000 1.138 321 V CB -1.236 30.425 31.823 -0.271 0.000 1.051 321 V HN -0.030 nan 8.190 nan 0.000 0.470 322 F N 2.906 122.761 119.950 -0.158 0.000 2.703 322 F HA 0.420 4.947 4.527 0.000 0.000 0.308 322 F C 0.367 176.150 175.800 -0.028 0.000 1.126 322 F CA -0.565 57.380 58.000 -0.092 0.000 0.959 322 F CB 2.137 41.086 39.000 -0.086 0.000 1.297 322 F HN 0.361 nan 8.300 nan 0.000 0.441 323 E N 1.709 121.863 120.200 -0.077 0.000 2.801 323 E HA 0.051 4.401 4.350 0.000 0.000 0.212 323 E C 0.616 177.429 176.600 0.355 0.000 0.963 323 E CA 0.064 56.560 56.400 0.160 0.000 1.247 323 E CB 0.684 30.516 29.700 0.221 0.000 1.076 323 E HN 0.718 nan 8.360 nan 0.000 0.504 324 E N 0.651 120.937 120.200 0.143 0.000 2.130 324 E HA -0.108 4.242 4.350 0.000 0.000 0.196 324 E C 0.947 177.680 176.600 0.222 0.000 0.998 324 E CA 0.930 57.327 56.400 -0.004 0.000 0.806 324 E CB 0.177 29.691 29.700 -0.310 0.000 0.738 324 E HN 0.152 nan 8.360 nan 0.000 0.459 325 M N 1.403 121.121 119.600 0.197 0.000 2.959 325 M HA 0.144 4.624 4.480 0.000 0.000 0.337 325 M C -0.653 175.619 176.300 -0.047 0.000 1.220 325 M CA 0.024 55.383 55.300 0.097 0.000 0.893 325 M CB 0.037 32.653 32.600 0.026 0.000 1.322 325 M HN -0.040 nan 8.290 nan 0.000 0.519 326 D N -0.040 120.219 120.400 -0.236 0.000 10.655 326 D HA -0.145 4.495 4.640 0.000 0.000 0.358 326 D C -0.857 175.215 176.300 -0.380 0.000 3.091 326 D CA 0.315 53.823 54.000 -0.819 0.000 2.547 326 D CB 0.618 41.068 40.800 -0.584 0.000 1.197 326 D HN 0.095 nan 8.370 nan 0.000 0.966 327 V N 2.486 122.163 119.914 -0.395 0.000 2.599 327 V HA 0.152 4.272 4.120 0.000 0.000 0.300 327 V C -1.496 174.507 176.094 -0.152 0.000 1.034 327 V CA -0.497 61.692 62.300 -0.185 0.000 1.115 327 V CB 0.523 32.271 31.823 -0.125 0.000 0.934 327 V HN 0.409 nan 8.190 nan 0.000 0.485 328 P HA -0.055 nan 4.420 nan 0.000 0.259 328 P C 0.419 177.651 177.300 -0.113 0.000 1.155 328 P CA 0.626 63.501 63.100 -0.375 0.000 0.759 328 P CB 0.210 31.426 31.700 -0.808 0.000 0.753 329 K N 1.764 122.153 120.400 -0.019 0.000 2.426 329 K HA 0.343 4.663 4.320 0.000 0.000 0.193 329 K C 0.530 177.161 176.600 0.052 0.000 1.028 329 K CA 0.219 56.561 56.287 0.091 0.000 1.047 329 K CB 0.418 32.946 32.500 0.047 0.000 0.821 329 K HN 0.517 nan 8.250 nan 0.000 0.513 330 A N 0.210 123.030 122.820 0.000 0.000 2.599 330 A HA 0.192 4.512 4.320 0.000 0.000 0.294 330 A C 0.095 177.629 177.584 -0.083 0.000 1.055 330 A CA -0.748 51.265 52.037 -0.040 0.000 0.683 330 A CB 0.505 19.596 19.000 0.153 0.000 1.278 330 A HN 0.026 nan 8.150 nan 0.000 0.412 331 L N 1.081 122.224 121.223 -0.135 0.000 1.991 331 L HA -0.028 4.312 4.340 0.000 0.000 0.221 331 L C 0.388 176.873 176.870 -0.642 0.000 1.079 331 L CA 2.317 56.937 54.840 -0.366 0.000 0.778 331 L CB -0.621 41.222 42.059 -0.359 0.000 0.893 331 L HN 0.586 nan 8.230 nan 0.000 0.437 332 F N 0.734 120.262 119.950 -0.703 0.000 2.361 332 F HA 0.291 4.818 4.527 0.000 0.000 0.364 332 F C 0.925 176.549 175.800 -0.293 0.000 1.120 332 F CA -0.252 57.400 58.000 -0.581 0.000 1.102 332 F CB 0.672 39.144 39.000 -0.880 0.000 1.183 332 F HN 0.272 nan 8.300 nan 0.000 0.476 333 H N 1.121 120.154 119.070 -0.062 0.000 3.230 333 H HA 0.325 4.881 4.556 0.000 0.000 0.259 333 H C 1.137 176.495 175.328 0.050 0.000 1.195 333 H CA -0.007 56.072 56.048 0.052 0.000 1.112 333 H CB 0.523 30.252 29.762 -0.055 0.000 1.638 333 H HN 0.748 nan 8.280 nan 0.000 0.624 334 G N 0.868 109.378 108.800 -0.484 0.000 2.132 334 G HA2 -0.223 3.737 3.960 0.000 0.000 0.234 334 G HA3 -0.223 3.737 3.960 0.000 0.000 0.234 334 G C 0.670 175.215 174.900 -0.592 0.000 0.989 334 G CA 0.142 44.977 45.100 -0.441 0.000 0.676 334 G HN 0.856 nan 8.290 nan 0.000 0.522 335 G N -1.218 106.981 108.800 -1.003 0.000 2.634 335 G HA2 0.479 4.439 3.960 0.000 0.000 0.255 335 G HA3 0.479 4.439 3.960 0.000 0.000 0.255 335 G C 0.783 175.187 174.900 -0.826 0.000 1.205 335 G CA -0.237 44.323 45.100 -0.901 0.000 0.884 335 G HN 0.203 nan 8.290 nan 0.000 0.549 336 F N 0.830 120.232 119.950 -0.913 0.000 2.367 336 F HA 0.119 4.646 4.527 0.000 0.000 0.298 336 F C 2.423 177.864 175.800 -0.598 0.000 1.094 336 F CA 0.251 57.611 58.000 -1.065 0.000 1.409 336 F CB -0.090 38.239 39.000 -1.118 0.000 1.064 336 F HN 0.505 nan 8.300 nan 0.000 0.528 337 G N 0.805 109.409 108.800 -0.326 0.000 2.287 337 G HA2 0.015 3.975 3.960 0.000 0.000 0.235 337 G HA3 0.015 3.975 3.960 0.000 0.000 0.235 337 G C 0.875 175.740 174.900 -0.058 0.000 1.258 337 G CA -0.351 44.615 45.100 -0.225 0.000 0.884 337 G HN 0.283 nan 8.290 nan 0.000 0.518 338 L N 1.817 123.030 121.223 -0.017 0.000 2.083 338 L HA -0.031 4.309 4.340 0.000 0.000 0.209 338 L C 0.870 177.729 176.870 -0.017 0.000 1.083 338 L CA 0.642 55.478 54.840 -0.005 0.000 0.752 338 L CB -0.446 41.604 42.059 -0.015 0.000 0.899 338 L HN 0.254 nan 8.230 nan 0.000 0.433 339 V N 0.019 119.871 119.914 -0.104 0.000 2.384 339 V HA 0.578 4.698 4.120 0.000 0.000 0.287 339 V C 0.394 176.375 176.094 -0.189 0.000 1.020 339 V CA -0.890 61.262 62.300 -0.247 0.000 0.850 339 V CB 1.240 32.828 31.823 -0.391 0.000 0.987 339 V HN 0.158 nan 8.190 nan 0.000 0.436 340 A N 5.135 127.842 122.820 -0.189 0.000 2.272 340 A HA 0.747 5.067 4.320 0.000 0.000 0.275 340 A C 0.015 177.562 177.584 -0.062 0.000 1.096 340 A CA -0.540 51.401 52.037 -0.160 0.000 0.822 340 A CB 0.270 19.067 19.000 -0.338 0.000 1.088 340 A HN 0.815 nan 8.150 nan 0.000 0.495 341 L N 0.867 122.023 121.223 -0.110 0.000 2.483 341 L HA 0.154 4.494 4.340 0.000 0.000 0.275 341 L C 0.750 177.515 176.870 -0.175 0.000 1.220 341 L CA 0.144 54.891 54.840 -0.155 0.000 0.833 341 L CB -0.032 41.788 42.059 -0.397 0.000 1.102 341 L HN 0.946 nan 8.230 nan 0.000 0.490 342 H N 0.322 119.441 119.070 0.082 0.000 3.237 342 H HA -0.175 4.381 4.556 0.000 0.000 0.231 342 H C 0.755 176.052 175.328 -0.051 0.000 1.148 342 H CA 0.587 56.648 56.048 0.022 0.000 1.155 342 H CB -1.639 28.112 29.762 -0.018 0.000 1.210 342 H HN 0.775 nan 8.280 nan 0.000 0.317 343 S N -1.168 114.446 115.700 -0.143 0.000 3.698 343 S HA -0.202 4.268 4.470 0.000 0.000 0.338 343 S C 0.542 174.965 174.600 -0.295 0.000 1.089 343 S CA 0.810 58.756 58.200 -0.422 0.000 0.991 343 S CB -1.448 61.628 63.200 -0.205 0.000 0.909 343 S HN 0.482 nan 8.310 nan 0.000 0.485 344 I N 2.908 123.342 120.570 -0.228 0.000 2.291 344 I HA 0.254 4.424 4.170 0.000 0.000 0.292 344 I C -1.826 174.158 176.117 -0.221 0.000 1.064 344 I CA -2.213 59.008 61.300 -0.132 0.000 1.269 344 I CB 0.895 38.897 38.000 0.004 0.000 1.418 344 I HN -0.037 nan 8.210 nan 0.000 0.485 345 P HA 0.148 nan 4.420 nan 0.000 0.271 345 P C -0.904 176.249 177.300 -0.245 0.000 1.218 345 P CA -0.274 62.462 63.100 -0.606 0.000 0.780 345 P CB 0.844 31.920 31.700 -1.039 0.000 0.901 346 K N 3.369 123.660 120.400 -0.181 0.000 2.139 346 K HA 0.308 4.628 4.320 0.000 0.000 0.243 346 K C -1.749 174.804 176.600 -0.078 0.000 0.983 346 K CA -1.972 54.299 56.287 -0.027 0.000 0.890 346 K CB 0.168 32.683 32.500 0.025 0.000 1.090 346 K HN 0.119 nan 8.250 nan 0.000 0.445 347 P HA -0.214 nan 4.420 nan 0.000 0.218 347 P C 0.779 178.111 177.300 0.054 0.000 1.154 347 P CA 1.641 64.823 63.100 0.135 0.000 0.872 347 P CB 0.124 31.888 31.700 0.107 0.000 0.790 348 T N -1.716 112.856 114.554 0.029 0.000 2.962 348 T HA -0.127 4.223 4.350 0.000 0.000 0.270 348 T C 1.376 176.110 174.700 0.056 0.000 1.088 348 T CA 0.674 62.792 62.100 0.031 0.000 1.127 348 T CB -0.895 67.975 68.868 0.004 0.000 0.883 348 T HN 0.068 nan 8.240 nan 0.000 0.493 349 F N 2.174 122.012 119.950 -0.186 0.000 2.075 349 F HA -0.210 4.317 4.527 0.000 0.000 0.297 349 F C 2.499 178.194 175.800 -0.175 0.000 1.113 349 F CA 1.549 59.420 58.000 -0.215 0.000 1.218 349 F CB -0.282 38.481 39.000 -0.394 0.000 0.984 349 F HN 0.220 nan 8.300 nan 0.000 0.472 350 H N 0.144 119.232 119.070 0.030 0.000 2.387 350 H HA -0.081 4.475 4.556 0.000 0.000 0.299 350 H C 2.383 177.235 175.328 -0.794 0.000 1.099 350 H CA 1.163 56.940 56.048 -0.451 0.000 1.315 350 H CB -1.175 28.280 29.762 -0.511 0.000 1.380 350 H HN 0.428 nan 8.280 nan 0.000 0.513 351 A N 0.968 123.634 122.820 -0.258 0.000 1.865 351 A HA -0.180 4.140 4.320 0.000 0.000 0.217 351 A C 2.296 179.866 177.584 -0.023 0.000 1.191 351 A CA 1.559 53.541 52.037 -0.091 0.000 0.623 351 A CB -1.124 17.843 19.000 -0.055 0.000 0.826 351 A HN 0.225 nan 8.150 nan 0.000 0.444 352 F N 0.443 120.327 119.950 -0.110 0.000 2.102 352 F HA -0.159 4.368 4.527 0.000 0.000 0.298 352 F C 2.832 178.648 175.800 0.027 0.000 1.105 352 F CA 1.935 59.939 58.000 0.006 0.000 1.239 352 F CB -1.055 37.921 39.000 -0.040 0.000 0.991 352 F HN 0.140 nan 8.300 nan 0.000 0.474 353 T N 0.191 114.749 114.554 0.006 0.000 2.685 353 T HA -0.249 4.101 4.350 0.000 0.000 0.268 353 T C 1.938 176.819 174.700 0.302 0.000 1.034 353 T CA 1.630 63.766 62.100 0.061 0.000 1.149 353 T CB -0.650 68.211 68.868 -0.012 0.000 0.860 353 T HN 0.222 nan 8.240 nan 0.000 0.449 354 F N -0.551 119.446 119.950 0.079 0.000 2.163 354 F HA 0.038 4.565 4.527 0.000 0.000 0.297 354 F C 2.027 177.749 175.800 -0.129 0.000 1.094 354 F CA 0.367 58.365 58.000 -0.004 0.000 1.290 354 F CB -0.296 38.709 39.000 0.008 0.000 1.017 354 F HN 0.115 nan 8.300 nan 0.000 0.483 355 F N 0.522 120.384 119.950 -0.147 0.000 2.269 355 F HA -0.187 4.340 4.527 0.000 0.000 0.301 355 F C 2.142 177.798 175.800 -0.240 0.000 1.082 355 F CA 1.127 58.809 58.000 -0.531 0.000 1.360 355 F CB -0.833 37.344 39.000 -1.372 0.000 1.041 355 F HN 0.019 nan 8.300 nan 0.000 0.512 356 N N 0.108 118.967 118.700 0.266 0.000 2.459 356 N HA -0.079 4.661 4.740 0.000 0.000 0.181 356 N C 1.767 177.433 175.510 0.259 0.000 1.046 356 N CA 0.679 54.015 53.050 0.476 0.000 0.904 356 N CB 0.063 38.794 38.487 0.406 0.000 0.964 356 N HN 0.256 nan 8.380 nan 0.000 0.444 357 A N 0.635 123.548 122.820 0.155 0.000 2.169 357 A HA 0.175 4.495 4.320 0.000 0.000 0.212 357 A C 0.964 178.578 177.584 0.050 0.000 1.153 357 A CA -0.141 51.948 52.037 0.087 0.000 0.756 357 A CB -0.015 19.008 19.000 0.038 0.000 0.813 357 A HN 0.177 nan 8.150 nan 0.000 0.471 358 L N 0.204 121.452 121.223 0.041 0.000 2.461 358 L HA 0.336 4.676 4.340 0.000 0.000 0.272 358 L C 1.249 178.200 176.870 0.135 0.000 1.197 358 L CA -0.318 54.533 54.840 0.018 0.000 0.836 358 L CB 0.477 42.484 42.059 -0.087 0.000 1.105 358 L HN 0.324 nan 8.230 nan 0.000 0.477 359 G N 0.722 109.579 108.800 0.095 0.000 2.557 359 G HA2 0.138 4.098 3.960 0.000 0.000 0.292 359 G HA3 0.138 4.098 3.960 0.000 0.000 0.292 359 G C 0.078 175.095 174.900 0.194 0.000 1.237 359 G CA -0.341 44.833 45.100 0.122 0.000 0.978 359 G HN 0.668 nan 8.290 nan 0.000 0.498 360 D N -0.903 119.594 120.400 0.163 0.000 2.120 360 D HA -0.018 4.622 4.640 0.000 0.000 0.202 360 D C 1.097 177.502 176.300 0.174 0.000 0.972 360 D CA 0.728 54.835 54.000 0.179 0.000 0.837 360 D CB 0.058 40.928 40.800 0.117 0.000 0.989 360 D HN 0.540 nan 8.370 nan 0.000 0.469 361 E N 0.690 120.961 120.200 0.119 0.000 2.299 361 E HA 0.094 4.444 4.350 0.000 0.000 0.272 361 E C -0.743 175.914 176.600 0.095 0.000 1.043 361 E CA -0.427 56.029 56.400 0.094 0.000 0.895 361 E CB 0.452 30.189 29.700 0.062 0.000 1.011 361 E HN -0.081 nan 8.360 nan 0.000 0.432 362 L N 6.970 128.256 121.223 0.104 0.000 2.302 362 L HA 0.147 4.487 4.340 0.000 0.000 0.285 362 L C 0.336 177.239 176.870 0.054 0.000 1.090 362 L CA 0.248 55.138 54.840 0.082 0.000 0.866 362 L CB 0.375 42.502 42.059 0.113 0.000 1.244 362 L HN 0.818 nan 8.230 nan 0.000 0.435 363 L N 4.651 125.903 121.223 0.049 0.000 2.044 363 L HA 0.009 4.349 4.340 0.000 0.000 0.205 363 L C -0.122 176.826 176.870 0.130 0.000 1.075 363 L CA 0.893 55.774 54.840 0.068 0.000 0.747 363 L CB -0.233 41.855 42.059 0.050 0.000 0.903 363 L HN 0.599 nan 8.230 nan 0.000 0.435 364 Y N -0.779 119.497 120.300 -0.040 0.000 2.558 364 Y HA 0.540 5.090 4.550 0.000 0.000 0.333 364 Y C -0.922 174.946 175.900 -0.053 0.000 1.125 364 Y CA -1.231 56.843 58.100 -0.044 0.000 1.039 364 Y CB 1.295 39.718 38.460 -0.060 0.000 1.331 364 Y HN -0.149 nan 8.280 nan 0.000 0.456 365 R N 3.710 123.669 120.500 -0.901 0.000 2.566 365 R HA 0.454 4.794 4.340 0.000 0.000 0.271 365 R C -1.995 173.835 176.300 -0.784 0.000 1.071 365 R CA -0.477 55.266 56.100 -0.595 0.000 0.915 365 R CB 1.629 31.787 30.300 -0.238 0.000 1.228 365 R HN 0.902 nan 8.270 nan 0.000 0.449 366 D N 1.124 121.300 120.400 -0.373 0.000 2.781 366 D HA 0.231 4.871 4.640 0.000 0.000 0.295 366 D C 0.864 177.135 176.300 -0.048 0.000 1.143 366 D CA -0.494 53.401 54.000 -0.175 0.000 1.076 366 D CB 0.127 40.890 40.800 -0.062 0.000 1.444 366 D HN 0.431 nan 8.370 nan 0.000 0.567 367 G N -1.298 107.496 108.800 -0.010 0.000 2.564 367 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 367 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 367 G C 0.527 175.432 174.900 0.008 0.000 1.124 367 G CA 0.574 45.715 45.100 0.067 0.000 0.764 367 G HN 0.547 nan 8.290 nan 0.000 0.550 368 E N -1.235 118.745 120.200 -0.366 0.000 2.715 368 E HA 0.287 4.637 4.350 0.000 0.000 0.224 368 E C 0.345 175.981 176.600 -1.608 0.000 0.962 368 E CA -0.188 55.577 56.400 -1.058 0.000 1.145 368 E CB 0.506 29.877 29.700 -0.548 0.000 1.083 368 E HN 0.572 nan 8.360 nan 0.000 0.506 369 M N -0.632 118.291 119.600 -1.128 0.000 2.694 369 M HA 0.513 4.993 4.480 0.000 0.000 0.276 369 M C -2.241 173.935 176.300 -0.205 0.000 1.167 369 M CA -0.901 53.953 55.300 -0.744 0.000 0.849 369 M CB 2.267 34.653 32.600 -0.355 0.000 1.705 369 M HN 0.000 nan 8.290 nan 0.000 0.504 370 I N 2.281 122.799 120.570 -0.086 0.000 2.656 370 I HA 0.797 4.967 4.170 0.000 0.000 0.292 370 I C -1.927 174.098 176.117 -0.153 0.000 1.144 370 I CA -0.827 60.415 61.300 -0.097 0.000 1.038 370 I CB 2.308 40.201 38.000 -0.179 0.000 1.244 370 I HN 0.682 nan 8.210 nan 0.000 0.420 371 V N 5.241 125.098 119.914 -0.095 0.000 2.623 371 V HA 0.619 4.739 4.120 0.000 0.000 0.304 371 V C -0.297 175.762 176.094 -0.058 0.000 1.054 371 V CA -0.401 61.858 62.300 -0.068 0.000 0.882 371 V CB 1.874 33.704 31.823 0.011 0.000 1.002 371 V HN 0.838 nan 8.190 nan 0.000 0.424 372 T N 1.581 116.092 114.554 -0.073 0.000 2.906 372 T HA 0.757 5.107 4.350 0.000 0.000 0.295 372 T C -0.669 174.022 174.700 -0.013 0.000 1.075 372 T CA -0.914 61.168 62.100 -0.031 0.000 1.005 372 T CB 2.547 71.394 68.868 -0.035 0.000 1.136 372 T HN 0.631 nan 8.240 nan 0.000 0.498 373 R N 0.271 120.780 120.500 0.014 0.000 2.540 373 R HA 0.697 5.037 4.340 0.000 0.000 0.287 373 R C -0.455 175.864 176.300 0.032 0.000 0.980 373 R CA -0.839 55.270 56.100 0.015 0.000 0.966 373 R CB 1.164 31.475 30.300 0.018 0.000 1.106 373 R HN 0.621 nan 8.270 nan 0.000 0.480 374 R N 1.104 121.620 120.500 0.027 0.000 2.691 374 R HA 0.248 4.588 4.340 0.000 0.000 0.259 374 R C 0.843 177.164 176.300 0.034 0.000 1.048 374 R CA -0.437 55.686 56.100 0.038 0.000 1.086 374 R CB 0.873 31.194 30.300 0.033 0.000 1.166 374 R HN 0.542 nan 8.270 nan 0.000 0.526 375 K N 0.660 121.082 120.400 0.038 0.000 2.147 375 K HA -0.137 4.183 4.320 0.000 0.000 0.205 375 K C 0.753 177.368 176.600 0.024 0.000 1.049 375 K CA 1.649 57.955 56.287 0.032 0.000 0.936 375 K CB 0.098 32.618 32.500 0.033 0.000 0.722 375 K HN 0.625 nan 8.250 nan 0.000 0.446 376 D N -0.863 119.551 120.400 0.024 0.000 2.336 376 D HA -0.017 4.623 4.640 0.000 0.000 0.229 376 D C 1.069 177.379 176.300 0.017 0.000 1.061 376 D CA 0.923 54.935 54.000 0.019 0.000 0.875 376 D CB 0.353 41.166 40.800 0.020 0.000 0.904 376 D HN 0.310 nan 8.370 nan 0.000 0.525 377 G N 0.411 109.221 108.800 0.016 0.000 2.234 377 G HA2 -0.295 3.665 3.960 0.000 0.000 0.235 377 G HA3 -0.295 3.665 3.960 0.000 0.000 0.235 377 G C 0.430 175.334 174.900 0.007 0.000 0.997 377 G CA 0.335 45.442 45.100 0.011 0.000 0.623 377 G HN 0.769 nan 8.290 nan 0.000 0.514 378 S N 1.131 116.837 115.700 0.011 0.000 2.585 378 S HA 0.714 5.184 4.470 0.000 0.000 0.273 378 S C 0.469 175.065 174.600 -0.007 0.000 1.339 378 S CA -0.610 57.594 58.200 0.006 0.000 1.028 378 S CB 1.595 64.805 63.200 0.017 0.000 0.906 378 S HN 0.463 nan 8.310 nan 0.000 0.528 379 I N 1.142 121.698 120.570 -0.024 0.000 2.566 379 I HA 0.632 4.802 4.170 0.000 0.000 0.303 379 I C 0.274 176.356 176.117 -0.058 0.000 0.983 379 I CA -0.728 60.547 61.300 -0.042 0.000 1.235 379 I CB 1.154 39.119 38.000 -0.058 0.000 1.386 379 I HN 0.945 nan 8.210 nan 0.000 0.494 380 A N 4.188 126.963 122.820 -0.075 0.000 2.442 380 A HA 0.797 5.117 4.320 0.000 0.000 0.284 380 A C -0.809 176.685 177.584 -0.151 0.000 1.058 380 A CA -0.469 51.504 52.037 -0.108 0.000 0.738 380 A CB 1.302 20.253 19.000 -0.082 0.000 1.242 380 A HN 0.823 nan 8.150 nan 0.000 0.421 381 A N 1.731 124.444 122.820 -0.179 0.000 2.365 381 A HA 0.803 5.123 4.320 0.000 0.000 0.318 381 A C -0.875 176.562 177.584 -0.245 0.000 1.091 381 A CA -0.542 51.376 52.037 -0.199 0.000 0.763 381 A CB 1.461 20.366 19.000 -0.158 0.000 1.248 381 A HN 1.275 nan 8.150 nan 0.000 0.442 382 V N 2.843 122.591 119.914 -0.276 0.000 2.448 382 V HA 0.514 4.634 4.120 0.000 0.000 0.295 382 V C -0.810 175.293 176.094 0.014 0.000 1.025 382 V CA -0.309 61.877 62.300 -0.190 0.000 0.859 382 V CB 1.147 32.697 31.823 -0.454 0.000 0.988 382 V HN 0.755 nan 8.190 nan 0.000 0.431 383 L N 4.666 125.911 121.223 0.037 0.000 2.333 383 L HA 0.792 5.132 4.340 0.000 0.000 0.269 383 L C -0.757 176.227 176.870 0.189 0.000 1.010 383 L CA -0.153 54.608 54.840 -0.132 0.000 0.818 383 L CB 1.847 43.801 42.059 -0.174 0.000 1.306 383 L HN 0.828 nan 8.230 nan 0.000 0.430 384 W N 0.282 121.603 121.300 0.034 0.000 3.032 384 W HA 0.555 5.215 4.660 0.000 0.000 0.335 384 W C -0.805 175.741 176.519 0.046 0.000 1.154 384 W CA -0.811 56.573 57.345 0.065 0.000 1.204 384 W CB 1.141 30.658 29.460 0.095 0.000 1.416 384 W HN 0.487 nan 8.180 nan 0.000 0.521 385 N N 3.163 121.984 118.700 0.202 0.000 2.898 385 N HA 0.214 4.954 4.740 0.000 0.000 0.245 385 N C -1.331 174.287 175.510 0.180 0.000 1.185 385 N CA -0.606 52.513 53.050 0.115 0.000 0.879 385 N CB 0.496 39.025 38.487 0.069 0.000 1.157 385 N HN 0.597 nan 8.380 nan 0.000 0.503 386 L N 3.819 125.188 121.223 0.243 0.000 2.477 386 L HA 0.219 4.559 4.340 0.000 0.000 0.272 386 L C -1.014 175.933 176.870 0.129 0.000 1.157 386 L CA 0.390 55.351 54.840 0.202 0.000 0.889 386 L CB 0.800 42.978 42.059 0.198 0.000 1.158 386 L HN 0.123 nan 8.230 nan 0.000 0.473 387 V N 7.771 127.754 119.914 0.115 0.000 2.409 387 V HA 0.242 4.362 4.120 0.000 0.000 0.290 387 V C 0.726 176.874 176.094 0.089 0.000 1.017 387 V CA -0.262 62.089 62.300 0.085 0.000 0.841 387 V CB 1.476 33.340 31.823 0.068 0.000 1.003 387 V HN 0.901 nan 8.190 nan 0.000 0.426 388 M N 1.907 121.559 119.600 0.087 0.000 2.509 388 M HA 0.181 4.661 4.480 0.000 0.000 0.250 388 M C 0.785 177.120 176.300 0.060 0.000 1.132 388 M CA 0.363 55.716 55.300 0.089 0.000 1.080 388 M CB 0.257 32.923 32.600 0.109 0.000 1.408 388 M HN 0.655 nan 8.290 nan 0.000 0.484 389 E N 1.899 122.129 120.200 0.049 0.000 2.366 389 E HA 0.229 4.579 4.350 0.000 0.000 0.266 389 E C -0.714 175.905 176.600 0.032 0.000 1.051 389 E CA -0.194 56.226 56.400 0.033 0.000 0.884 389 E CB 1.015 30.730 29.700 0.026 0.000 1.006 389 E HN 0.148 nan 8.360 nan 0.000 0.417 390 K N 0.247 120.660 120.400 0.022 0.000 2.319 390 K HA 0.439 4.759 4.320 0.000 0.000 0.265 390 K C 0.162 176.773 176.600 0.020 0.000 1.000 390 K CA 0.764 57.064 56.287 0.022 0.000 0.943 390 K CB 0.587 33.094 32.500 0.012 0.000 0.950 390 K HN 0.800 nan 8.250 nan 0.000 0.485 391 G N 1.526 110.339 108.800 0.021 0.000 2.379 391 G HA2 -0.060 3.900 3.960 0.000 0.000 0.609 391 G HA3 -0.060 3.900 3.960 0.000 0.000 0.609 391 G C -1.359 173.553 174.900 0.019 0.000 1.484 391 G CA -0.917 44.193 45.100 0.016 0.000 0.921 391 G HN 0.530 nan 8.290 nan 0.000 0.658 392 E N -0.471 119.737 120.200 0.013 0.000 2.267 392 E HA 0.679 5.029 4.350 0.000 0.000 0.258 392 E C 1.276 177.882 176.600 0.009 0.000 1.074 392 E CA 0.532 56.940 56.400 0.012 0.000 0.915 392 E CB 1.418 31.121 29.700 0.005 0.000 1.186 392 E HN 1.920 nan 8.360 nan 0.000 0.439 393 G N 0.605 109.410 108.800 0.008 0.000 2.561 393 G HA2 -0.352 3.608 3.960 0.000 0.000 0.289 393 G HA3 -0.352 3.608 3.960 0.000 0.000 0.289 393 G C -0.058 174.850 174.900 0.013 0.000 1.169 393 G CA -0.077 45.028 45.100 0.007 0.000 0.980 393 G HN 0.784 nan 8.290 nan 0.000 0.550 394 L N -0.150 121.080 121.223 0.012 0.000 3.746 394 L HA -0.152 4.188 4.340 0.000 0.000 0.542 394 L C 1.194 178.075 176.870 0.018 0.000 1.268 394 L CA 0.757 55.606 54.840 0.015 0.000 0.818 394 L CB -2.338 39.734 42.059 0.022 0.000 1.472 394 L HN 1.460 nan 8.230 nan 0.000 0.843 395 T N -2.178 112.382 114.554 0.010 0.000 2.897 395 T HA 0.659 5.009 4.350 0.000 0.000 0.278 395 T C -0.153 174.547 174.700 -0.000 0.000 0.981 395 T CA -0.805 61.301 62.100 0.009 0.000 0.973 395 T CB 2.749 71.620 68.868 0.005 0.000 1.092 395 T HN 0.292 nan 8.240 nan 0.000 0.543 396 K N 0.881 121.277 120.400 -0.007 0.000 2.656 396 K HA 0.341 4.661 4.320 0.000 0.000 0.241 396 K C -0.881 175.700 176.600 -0.032 0.000 0.967 396 K CA -0.427 55.847 56.287 -0.023 0.000 0.946 396 K CB 1.333 33.814 32.500 -0.032 0.000 1.164 396 K HN 0.763 nan 8.250 nan 0.000 0.459 397 E N 2.897 123.077 120.200 -0.032 0.000 2.324 397 E HA 0.203 4.553 4.350 0.000 0.000 0.271 397 E C -1.099 175.469 176.600 -0.053 0.000 1.028 397 E CA -0.456 55.921 56.400 -0.038 0.000 0.890 397 E CB 0.762 30.442 29.700 -0.032 0.000 1.004 397 E HN 0.310 nan 8.360 nan 0.000 0.431 398 V N 4.880 124.755 119.914 -0.064 0.000 2.604 398 V HA 0.359 4.479 4.120 0.000 0.000 0.305 398 V C -0.437 175.609 176.094 -0.080 0.000 1.043 398 V CA -1.012 61.238 62.300 -0.084 0.000 0.888 398 V CB 1.712 33.469 31.823 -0.110 0.000 0.995 398 V HN 0.655 nan 8.190 nan 0.000 0.429 399 Q N 3.613 123.363 119.800 -0.085 0.000 2.333 399 Q HA 0.612 4.952 4.340 0.000 0.000 0.268 399 Q C -1.659 174.279 176.000 -0.102 0.000 1.007 399 Q CA -0.672 55.088 55.803 -0.072 0.000 0.810 399 Q CB 2.870 31.578 28.738 -0.051 0.000 1.264 399 Q HN 0.560 nan 8.270 nan 0.000 0.452 400 L N 2.817 123.980 121.223 -0.101 0.000 2.342 400 L HA 0.338 4.678 4.340 0.000 0.000 0.276 400 L C -0.706 176.084 176.870 -0.133 0.000 0.997 400 L CA -0.549 54.204 54.840 -0.144 0.000 0.838 400 L CB 1.988 43.954 42.059 -0.155 0.000 1.224 400 L HN 0.328 nan 8.230 nan 0.000 0.416 401 V N 5.221 125.042 119.914 -0.155 0.000 2.432 401 V HA 0.442 4.562 4.120 0.000 0.000 0.271 401 V C 0.203 176.173 176.094 -0.206 0.000 1.046 401 V CA -0.286 61.886 62.300 -0.213 0.000 0.945 401 V CB 0.789 32.502 31.823 -0.183 0.000 0.992 401 V HN 0.477 nan 8.190 nan 0.000 0.471 402 I N 6.914 127.357 120.570 -0.213 0.000 2.478 402 I HA 0.392 4.562 4.170 0.000 0.000 0.287 402 I C -2.594 173.440 176.117 -0.138 0.000 1.042 402 I CA -2.025 59.183 61.300 -0.155 0.000 1.067 402 I CB 2.980 40.900 38.000 -0.133 0.000 1.233 402 I HN 0.413 nan 8.210 nan 0.000 0.431 403 P HA 0.199 nan 4.420 nan 0.000 0.282 403 P C -0.845 176.419 177.300 -0.060 0.000 1.262 403 P CA -0.166 62.886 63.100 -0.080 0.000 0.773 403 P CB 1.376 33.041 31.700 -0.059 0.000 0.879 404 V N 0.408 120.290 119.914 -0.053 0.000 2.686 404 V HA 0.545 4.665 4.120 0.000 0.000 0.306 404 V C 0.176 176.255 176.094 -0.026 0.000 1.065 404 V CA -0.851 61.427 62.300 -0.036 0.000 0.894 404 V CB 1.730 33.531 31.823 -0.038 0.000 1.004 404 V HN 0.480 nan 8.190 nan 0.000 0.424 405 S N 1.776 117.466 115.700 -0.016 0.000 2.979 405 S HA 0.498 4.968 4.470 0.000 0.000 0.210 405 S C 0.139 174.737 174.600 -0.005 0.000 1.364 405 S CA -0.398 57.796 58.200 -0.010 0.000 1.208 405 S CB -0.529 62.667 63.200 -0.007 0.000 1.167 405 S HN 0.932 nan 8.310 nan 0.000 0.519 406 E N 0.562 120.759 120.200 -0.005 0.000 2.744 406 E HA 0.107 4.457 4.350 0.000 0.000 0.210 406 E C 0.421 177.024 176.600 0.004 0.000 0.950 406 E CA 0.312 56.712 56.400 0.001 0.000 1.282 406 E CB 0.310 30.013 29.700 0.004 0.000 1.123 406 E HN 0.508 nan 8.360 nan 0.000 0.544 407 S N 1.256 116.956 115.700 0.001 0.000 4.151 407 S HA -0.362 4.108 4.470 0.000 0.000 0.533 407 S C 0.925 175.530 174.600 0.008 0.000 1.753 407 S CA 1.694 59.897 58.200 0.004 0.000 4.124 407 S CB -1.240 61.964 63.200 0.007 0.000 0.941 407 S HN 0.564 nan 8.310 nan 0.000 0.454 408 A N 1.764 124.593 122.820 0.015 0.000 2.325 408 A HA 0.792 5.112 4.320 0.000 0.000 0.333 408 A C -0.608 176.998 177.584 0.036 0.000 1.155 408 A CA -0.272 51.779 52.037 0.024 0.000 0.814 408 A CB 1.916 20.931 19.000 0.026 0.000 1.206 408 A HN 1.061 nan 8.150 nan 0.000 0.482 409 V N 2.130 122.073 119.914 0.048 0.000 2.733 409 V HA 0.436 4.556 4.120 0.000 0.000 0.306 409 V C -1.567 174.595 176.094 0.112 0.000 1.084 409 V CA -0.402 61.934 62.300 0.060 0.000 0.905 409 V CB 1.766 33.596 31.823 0.012 0.000 1.010 409 V HN 0.845 nan 8.190 nan 0.000 0.424 410 F N 7.038 126.972 119.950 -0.027 0.000 2.391 410 F HA 0.655 5.182 4.527 0.000 0.000 0.359 410 F C -0.211 175.566 175.800 -0.037 0.000 1.122 410 F CA -0.563 57.419 58.000 -0.030 0.000 1.120 410 F CB 0.696 39.680 39.000 -0.027 0.000 1.142 410 F HN 0.339 nan 8.300 nan 0.000 0.483 411 I N 6.544 126.760 120.570 -0.590 0.000 2.359 411 I HA 0.337 4.507 4.170 0.000 0.000 0.294 411 I C -0.541 175.121 176.117 -0.757 0.000 0.987 411 I CA -0.762 60.237 61.300 -0.502 0.000 1.225 411 I CB 1.603 39.434 38.000 -0.282 0.000 1.366 411 I HN 0.506 nan 8.210 nan 0.000 0.466 412 K N 7.182 127.265 120.400 -0.528 0.000 2.502 412 K HA 0.483 4.803 4.320 0.000 0.000 0.254 412 K C -1.041 175.401 176.600 -0.263 0.000 0.947 412 K CA -0.752 55.292 56.287 -0.406 0.000 0.834 412 K CB 1.593 33.929 32.500 -0.274 0.000 1.112 412 K HN 0.606 nan 8.250 nan 0.000 0.427 413 R N 3.683 124.047 120.500 -0.227 0.000 2.494 413 R HA 0.270 4.610 4.340 0.000 0.000 0.305 413 R C -1.051 175.140 176.300 -0.182 0.000 0.959 413 R CA -0.415 55.562 56.100 -0.205 0.000 0.864 413 R CB 1.382 31.589 30.300 -0.155 0.000 1.159 413 R HN 0.611 nan 8.270 nan 0.000 0.446 414 Q N 4.043 123.683 119.800 -0.266 0.000 2.342 414 Q HA 0.505 4.845 4.340 0.000 0.000 0.267 414 Q C -0.753 175.190 176.000 -0.096 0.000 1.038 414 Q CA -0.829 54.868 55.803 -0.176 0.000 0.832 414 Q CB 2.805 31.426 28.738 -0.196 0.000 1.323 414 Q HN 0.541 nan 8.270 nan 0.000 0.448 415 I N 1.645 122.298 120.570 0.138 0.000 2.582 415 I HA 0.522 4.692 4.170 0.000 0.000 0.292 415 I C -0.909 175.412 176.117 0.339 0.000 1.066 415 I CA -1.198 60.247 61.300 0.242 0.000 1.053 415 I CB 2.300 40.411 38.000 0.186 0.000 1.241 415 I HN 0.375 nan 8.210 nan 0.000 0.421 416 V N 4.396 124.531 119.914 0.370 0.000 2.623 416 V HA 0.729 4.849 4.120 0.000 0.000 0.304 416 V C -1.351 174.907 176.094 0.272 0.000 1.054 416 V CA -0.117 62.368 62.300 0.308 0.000 0.882 416 V CB 1.646 33.630 31.823 0.267 0.000 1.002 416 V HN 0.978 nan 8.190 nan 0.000 0.424 417 N N 3.328 122.167 118.700 0.232 0.000 3.621 417 N HA 0.430 5.170 4.740 0.000 0.000 0.345 417 N C 0.469 176.053 175.510 0.124 0.000 1.646 417 N CA -0.190 52.961 53.050 0.169 0.000 0.731 417 N CB 0.240 38.819 38.487 0.155 0.000 2.435 417 N HN 0.368 nan 8.380 nan 0.000 0.613 418 E N -0.602 119.647 120.200 0.083 0.000 2.338 418 E HA -0.092 4.258 4.350 0.000 0.000 0.197 418 E C 0.759 177.364 176.600 0.008 0.000 1.007 418 E CA 1.185 57.630 56.400 0.075 0.000 0.849 418 E CB -0.013 29.727 29.700 0.066 0.000 0.774 418 E HN 0.491 nan 8.360 nan 0.000 0.506 419 Q N -1.064 118.675 119.800 -0.101 0.000 2.387 419 Q HA 0.154 4.494 4.340 0.000 0.000 0.208 419 Q C -0.057 175.769 176.000 -0.290 0.000 0.935 419 Q CA 0.670 56.278 55.803 -0.325 0.000 0.891 419 Q CB 0.420 28.728 28.738 -0.716 0.000 1.007 419 Q HN 0.235 nan 8.270 nan 0.000 0.548 420 Y N -1.116 119.240 120.300 0.094 0.000 2.420 420 Y HA 0.463 5.013 4.550 0.000 0.000 0.334 420 Y C 1.140 177.120 175.900 0.134 0.000 1.094 420 Y CA -0.667 57.504 58.100 0.118 0.000 1.126 420 Y CB 1.975 40.514 38.460 0.132 0.000 1.217 420 Y HN 0.295 nan 8.280 nan 0.000 0.462 421 G N 2.271 111.259 108.800 0.314 0.000 2.225 421 G HA2 -0.376 3.584 3.960 0.000 0.000 0.267 421 G HA3 -0.376 3.584 3.960 0.000 0.000 0.267 421 G C -0.388 174.682 174.900 0.283 0.000 1.024 421 G CA 0.496 45.729 45.100 0.223 0.000 0.784 421 G HN 0.748 nan 8.290 nan 0.000 0.507 422 N N -0.600 118.233 118.700 0.223 0.000 2.623 422 N HA 0.624 5.364 4.740 0.000 0.000 0.256 422 N C 1.176 176.772 175.510 0.143 0.000 1.045 422 N CA 0.178 53.333 53.050 0.175 0.000 0.863 422 N CB 0.558 39.141 38.487 0.160 0.000 1.182 422 N HN 0.258 nan 8.380 nan 0.000 0.523 423 A N 2.816 125.712 122.820 0.127 0.000 2.021 423 A HA -0.063 4.257 4.320 0.000 0.000 0.216 423 A C 1.770 179.352 177.584 -0.003 0.000 1.163 423 A CA 0.313 52.440 52.037 0.150 0.000 0.676 423 A CB -0.600 18.602 19.000 0.337 0.000 0.818 423 A HN 0.901 nan 8.150 nan 0.000 0.453 424 W N 1.367 122.295 121.300 -0.620 0.000 2.315 424 W HA -0.273 4.387 4.660 0.000 0.000 0.323 424 W C 2.403 178.888 176.519 -0.057 0.000 1.233 424 W CA 2.528 59.460 57.345 -0.688 0.000 1.267 424 W CB -0.324 28.728 29.460 -0.680 0.000 1.160 424 W HN 0.315 nan 8.180 nan 0.000 0.474 425 R N 0.209 120.696 120.500 -0.022 0.000 2.119 425 R HA -0.214 4.126 4.340 0.000 0.000 0.246 425 R C 1.713 177.942 176.300 -0.118 0.000 1.146 425 R CA 2.567 58.565 56.100 -0.170 0.000 0.962 425 R CB -0.918 29.368 30.300 -0.023 0.000 0.863 425 R HN 0.285 nan 8.270 nan 0.000 0.442 426 V N -0.262 119.655 119.914 0.005 0.000 2.548 426 V HA -0.177 3.943 4.120 0.000 0.000 0.249 426 V C 1.957 178.109 176.094 0.096 0.000 1.055 426 V CA 1.550 63.877 62.300 0.045 0.000 1.065 426 V CB -0.737 31.144 31.823 0.097 0.000 0.681 426 V HN 0.563 nan 8.190 nan 0.000 0.462 427 W N 1.751 123.023 121.300 -0.047 0.000 2.374 427 W HA -0.160 4.500 4.660 0.000 0.000 0.288 427 W C 2.142 178.618 176.519 -0.072 0.000 1.218 427 W CA 1.505 58.864 57.345 0.023 0.000 1.245 427 W CB -0.043 29.541 29.460 0.207 0.000 1.126 427 W HN 0.106 nan 8.180 nan 0.000 0.545 428 K N 0.269 120.500 120.400 -0.282 0.000 2.025 428 K HA -0.185 4.135 4.320 0.000 0.000 0.207 428 K C 2.115 178.505 176.600 -0.349 0.000 1.049 428 K CA 1.999 57.969 56.287 -0.528 0.000 0.933 428 K CB -0.639 31.571 32.500 -0.483 0.000 0.714 428 K HN 0.197 nan 8.250 nan 0.000 0.438 429 Q N 0.110 119.781 119.800 -0.216 0.000 2.248 429 Q HA -0.131 4.209 4.340 0.000 0.000 0.208 429 Q C 1.801 177.720 176.000 -0.136 0.000 0.984 429 Q CA 1.355 57.070 55.803 -0.147 0.000 0.875 429 Q CB -0.108 28.578 28.738 -0.088 0.000 0.910 429 Q HN 0.337 nan 8.270 nan 0.000 0.433 430 M N -1.436 118.075 119.600 -0.147 0.000 2.618 430 M HA 0.038 4.518 4.480 0.000 0.000 0.240 430 M C 0.621 176.819 176.300 -0.169 0.000 1.123 430 M CA 0.730 55.961 55.300 -0.115 0.000 1.060 430 M CB 0.679 33.246 32.600 -0.054 0.000 1.535 430 M HN 0.415 nan 8.290 nan 0.000 0.507 431 G N 0.760 109.408 108.800 -0.254 0.000 2.138 431 G HA2 -0.231 3.729 3.960 0.000 0.000 0.193 431 G HA3 -0.231 3.729 3.960 0.000 0.000 0.193 431 G C 0.074 174.730 174.900 -0.407 0.000 0.998 431 G CA -0.260 44.685 45.100 -0.260 0.000 0.668 431 G HN 0.434 nan 8.290 nan 0.000 0.516 432 R N -1.155 118.900 120.500 -0.743 0.000 3.158 432 R HA -0.156 4.184 4.340 0.000 0.000 0.244 432 R C -2.084 173.817 176.300 -0.664 0.000 0.900 432 R CA 0.888 56.178 56.100 -1.350 0.000 0.618 432 R CB -1.372 28.262 30.300 -1.109 0.000 1.061 432 R HN 0.526 nan 8.270 nan 0.000 0.471 433 P HA -0.050 nan 4.420 nan 0.000 0.265 433 P C 0.284 177.644 177.300 0.099 0.000 1.222 433 P CA 0.276 63.342 63.100 -0.057 0.000 0.767 433 P CB 0.589 32.310 31.700 0.035 0.000 0.801 434 R N 2.492 122.877 120.500 -0.191 0.000 2.083 434 R HA -0.084 4.256 4.340 0.000 0.000 0.237 434 R C 0.366 176.262 176.300 -0.673 0.000 1.137 434 R CA 1.529 57.270 56.100 -0.598 0.000 0.951 434 R CB -0.314 29.127 30.300 -1.431 0.000 0.851 434 R HN 0.475 nan 8.270 nan 0.000 0.434 435 F N 1.386 121.436 119.950 0.166 0.000 2.564 435 F HA 0.365 4.892 4.527 0.000 0.000 0.361 435 F C -2.059 173.796 175.800 0.092 0.000 1.161 435 F CA -3.061 55.011 58.000 0.119 0.000 1.198 435 F CB 0.391 39.441 39.000 0.084 0.000 1.424 435 F HN -0.129 nan 8.300 nan 0.000 0.517 436 P HA 0.192 nan 4.420 nan 0.000 0.272 436 P C 0.092 177.414 177.300 0.036 0.000 1.230 436 P CA -0.256 62.901 63.100 0.094 0.000 0.788 436 P CB 1.076 32.824 31.700 0.079 0.000 0.949 437 S N 0.939 116.656 115.700 0.028 0.000 2.608 437 S HA 0.195 4.665 4.470 0.000 0.000 0.261 437 S C 1.324 175.900 174.600 -0.040 0.000 1.314 437 S CA -0.542 57.663 58.200 0.009 0.000 0.992 437 S CB 0.735 63.948 63.200 0.021 0.000 0.935 437 S HN 0.343 nan 8.310 nan 0.000 0.564 438 R N 0.630 121.113 120.500 -0.028 0.000 2.105 438 R HA -0.148 4.192 4.340 0.000 0.000 0.239 438 R C 2.503 178.789 176.300 -0.025 0.000 1.135 438 R CA 1.992 58.069 56.100 -0.038 0.000 0.967 438 R CB -0.543 29.755 30.300 -0.004 0.000 0.861 438 R HN 0.718 nan 8.270 nan 0.000 0.442 439 Q N 0.242 120.040 119.800 -0.004 0.000 2.079 439 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 439 Q C 2.107 178.114 176.000 0.012 0.000 0.974 439 Q CA 1.701 57.509 55.803 0.008 0.000 0.840 439 Q CB -0.243 28.503 28.738 0.014 0.000 0.898 439 Q HN 0.358 nan 8.270 nan 0.000 0.430 440 A N 0.201 123.027 122.820 0.010 0.000 1.930 440 A HA -0.109 4.211 4.320 0.000 0.000 0.217 440 A C 2.332 179.934 177.584 0.030 0.000 1.175 440 A CA 1.260 53.315 52.037 0.030 0.000 0.627 440 A CB -0.713 18.312 19.000 0.042 0.000 0.815 440 A HN 0.229 nan 8.150 nan 0.000 0.443 441 V N 0.118 120.012 119.914 -0.033 0.000 2.358 441 V HA -0.174 3.946 4.120 0.000 0.000 0.246 441 V C 2.593 178.687 176.094 -0.001 0.000 1.047 441 V CA 2.092 64.349 62.300 -0.072 0.000 1.035 441 V CB -0.575 31.070 31.823 -0.297 0.000 0.658 441 V HN 0.491 nan 8.190 nan 0.000 0.452 442 E N -0.120 120.082 120.200 0.002 0.000 2.110 442 E HA -0.161 4.189 4.350 0.000 0.000 0.193 442 E C 2.327 178.955 176.600 0.047 0.000 0.988 442 E CA 1.649 58.064 56.400 0.026 0.000 0.804 442 E CB -0.666 29.047 29.700 0.022 0.000 0.745 442 E HN 0.547 nan 8.360 nan 0.000 0.458 443 T N 1.833 116.417 114.554 0.051 0.000 2.720 443 T HA -0.107 4.244 4.350 0.000 0.000 0.268 443 T C 2.032 176.788 174.700 0.094 0.000 1.037 443 T CA 0.842 62.982 62.100 0.067 0.000 1.144 443 T CB -0.208 68.698 68.868 0.064 0.000 0.864 443 T HN 0.112 nan 8.240 nan 0.000 0.444 444 L N 0.528 121.818 121.223 0.112 0.000 2.131 444 L HA -0.054 4.286 4.340 0.000 0.000 0.210 444 L C 2.814 179.775 176.870 0.151 0.000 1.092 444 L CA 1.226 56.164 54.840 0.164 0.000 0.759 444 L CB -0.479 41.709 42.059 0.215 0.000 0.903 444 L HN 0.201 nan 8.230 nan 0.000 0.435 445 R N 0.101 120.664 120.500 0.106 0.000 2.115 445 R HA -0.182 4.158 4.340 0.000 0.000 0.226 445 R C 2.221 178.576 176.300 0.092 0.000 1.100 445 R CA 1.287 57.437 56.100 0.084 0.000 0.980 445 R CB -0.026 30.305 30.300 0.051 0.000 0.875 445 R HN 0.391 nan 8.270 nan 0.000 0.445 446 Q N -0.052 119.802 119.800 0.090 0.000 2.062 446 Q HA -0.058 4.282 4.340 0.000 0.000 0.196 446 Q C 1.959 178.024 176.000 0.109 0.000 0.967 446 Q CA 1.223 57.078 55.803 0.085 0.000 0.832 446 Q CB 0.220 29.002 28.738 0.073 0.000 0.899 446 Q HN 0.228 nan 8.270 nan 0.000 0.442 447 V N 0.842 120.832 119.914 0.126 0.000 2.626 447 V HA -0.176 3.944 4.120 0.000 0.000 0.252 447 V C 2.006 178.208 176.094 0.180 0.000 1.067 447 V CA 1.559 63.951 62.300 0.153 0.000 1.081 447 V CB -0.430 31.478 31.823 0.143 0.000 0.686 447 V HN 0.486 nan 8.190 nan 0.000 0.468 448 A N -1.216 121.714 122.820 0.184 0.000 2.209 448 A HA -0.048 4.272 4.320 0.000 0.000 0.212 448 A C 1.191 178.931 177.584 0.260 0.000 1.158 448 A CA 0.254 52.436 52.037 0.242 0.000 0.742 448 A CB -0.339 18.793 19.000 0.219 0.000 0.790 448 A HN 0.638 nan 8.150 nan 0.000 0.472 449 Q N 0.619 120.508 119.800 0.148 0.000 2.337 449 Q HA 0.200 4.540 4.340 0.000 0.000 0.270 449 Q C -2.355 173.620 176.000 -0.042 0.000 1.002 449 Q CA -1.801 54.039 55.803 0.061 0.000 0.888 449 Q CB 0.156 28.927 28.738 0.054 0.000 1.222 449 Q HN 0.210 nan 8.270 nan 0.000 0.400 450 P HA -0.126 nan 4.420 nan 0.000 0.268 450 P C -0.847 176.450 177.300 -0.005 0.000 1.208 450 P CA 0.161 63.195 63.100 -0.111 0.000 0.777 450 P CB 0.442 32.137 31.700 -0.008 0.000 0.875 451 H N 2.264 121.300 119.070 -0.056 0.000 2.722 451 H HA 0.184 4.740 4.556 0.000 0.000 0.328 451 H C -0.792 174.441 175.328 -0.157 0.000 1.067 451 H CA 0.097 56.007 56.048 -0.230 0.000 1.447 451 H CB 0.458 29.811 29.762 -0.682 0.000 1.469 451 H HN 0.041 nan 8.280 nan 0.000 0.544 452 V N 7.737 127.312 119.914 -0.564 0.000 2.483 452 V HA 0.301 4.421 4.120 0.000 0.000 0.295 452 V C 0.236 176.171 176.094 -0.266 0.000 1.035 452 V CA -0.495 61.631 62.300 -0.290 0.000 0.896 452 V CB 1.449 33.151 31.823 -0.201 0.000 0.986 452 V HN 0.734 nan 8.190 nan 0.000 0.447 453 M N 4.494 124.027 119.600 -0.111 0.000 2.393 453 M HA 0.598 5.078 4.480 0.000 0.000 0.299 453 M C -0.579 175.643 176.300 -0.130 0.000 1.103 453 M CA -0.431 54.829 55.300 -0.066 0.000 0.910 453 M CB 2.522 35.120 32.600 -0.004 0.000 1.659 453 M HN 0.726 nan 8.290 nan 0.000 0.445 454 T N -0.609 113.871 114.554 -0.123 0.000 2.907 454 T HA 0.870 5.220 4.350 0.000 0.000 0.292 454 T C -0.997 173.606 174.700 -0.162 0.000 1.043 454 T CA -0.812 61.156 62.100 -0.220 0.000 1.003 454 T CB 2.645 71.455 68.868 -0.098 0.000 1.084 454 T HN 0.829 nan 8.240 nan 0.000 0.483 455 E N 0.711 120.762 120.200 -0.248 0.000 2.390 455 E HA 0.358 4.708 4.350 0.000 0.000 0.280 455 E C -1.322 175.249 176.600 -0.048 0.000 0.992 455 E CA -1.092 55.250 56.400 -0.097 0.000 0.790 455 E CB 1.755 31.408 29.700 -0.079 0.000 1.248 455 E HN 0.725 nan 8.360 nan 0.000 0.447 456 Q N 1.528 121.369 119.800 0.069 0.000 2.259 456 Q HA 0.403 4.743 4.340 0.000 0.000 0.249 456 Q C -0.856 175.162 176.000 0.029 0.000 0.914 456 Q CA -0.538 55.321 55.803 0.093 0.000 0.904 456 Q CB 1.179 29.977 28.738 0.099 0.000 1.213 456 Q HN 0.584 nan 8.270 nan 0.000 0.428 457 R N 1.804 122.319 120.500 0.025 0.000 2.594 457 R HA 0.384 4.724 4.340 0.000 0.000 0.265 457 R C -1.586 174.722 176.300 0.014 0.000 1.070 457 R CA -0.688 55.417 56.100 0.009 0.000 0.909 457 R CB 1.229 31.523 30.300 -0.010 0.000 1.243 457 R HN 0.593 nan 8.270 nan 0.000 0.455 458 R N 2.773 123.281 120.500 0.013 0.000 2.312 458 R HA 0.516 4.856 4.340 0.000 0.000 0.311 458 R C -0.300 176.007 176.300 0.011 0.000 1.004 458 R CA -0.506 55.601 56.100 0.012 0.000 0.902 458 R CB 1.677 31.985 30.300 0.013 0.000 1.073 458 R HN 0.714 nan 8.270 nan 0.000 0.457 459 A N 2.364 125.187 122.820 0.004 0.000 2.498 459 A HA 0.186 4.506 4.320 0.000 0.000 0.239 459 A C 0.513 178.104 177.584 0.011 0.000 1.068 459 A CA 0.016 52.051 52.037 -0.002 0.000 0.766 459 A CB 0.156 19.147 19.000 -0.015 0.000 1.003 459 A HN 0.783 nan 8.150 nan 0.000 0.497 460 T N -0.191 114.377 114.554 0.024 0.000 2.807 460 T HA 0.517 4.867 4.350 0.000 0.000 0.279 460 T C -0.504 174.214 174.700 0.030 0.000 0.993 460 T CA -0.353 61.771 62.100 0.040 0.000 0.970 460 T CB 0.981 69.894 68.868 0.076 0.000 0.950 460 T HN 0.709 nan 8.240 nan 0.000 0.441 461 D N 2.242 122.654 120.400 0.019 0.000 2.697 461 D HA -0.193 4.447 4.640 0.000 0.000 0.235 461 D C 1.263 177.555 176.300 -0.014 0.000 1.167 461 D CA 1.688 55.694 54.000 0.009 0.000 0.656 461 D CB -1.500 39.314 40.800 0.024 0.000 1.025 461 D HN 1.639 nan 8.370 nan 0.000 0.419 462 G N -1.755 107.033 108.800 -0.020 0.000 2.168 462 G HA2 -0.229 3.731 3.960 0.000 0.000 0.257 462 G HA3 -0.229 3.731 3.960 0.000 0.000 0.257 462 G C 0.192 175.055 174.900 -0.062 0.000 0.997 462 G CA 0.362 45.443 45.100 -0.033 0.000 0.708 462 G HN 0.698 nan 8.290 nan 0.000 0.520 463 V N -0.457 119.407 119.914 -0.083 0.000 3.048 463 V HA 0.702 4.822 4.120 0.000 0.000 0.303 463 V C -0.786 175.193 176.094 -0.192 0.000 1.214 463 V CA -0.905 61.294 62.300 -0.167 0.000 0.984 463 V CB 2.212 33.895 31.823 -0.234 0.000 1.054 463 V HN 0.279 nan 8.190 nan 0.000 0.430 464 I N 3.936 124.368 120.570 -0.230 0.000 2.406 464 I HA 0.468 4.638 4.170 0.000 0.000 0.290 464 I C -0.400 175.566 176.117 -0.253 0.000 0.999 464 I CA -0.166 61.035 61.300 -0.167 0.000 1.124 464 I CB 1.350 39.290 38.000 -0.100 0.000 1.289 464 I HN 0.570 nan 8.210 nan 0.000 0.441 465 H N 7.802 126.839 119.070 -0.055 0.000 2.640 465 H HA 0.367 4.923 4.556 0.000 0.000 0.297 465 H C -0.700 174.588 175.328 -0.066 0.000 1.073 465 H CA -0.446 55.565 56.048 -0.062 0.000 1.305 465 H CB 1.248 30.978 29.762 -0.053 0.000 1.404 465 H HN 0.340 nan 8.280 nan 0.000 0.459 466 L N 3.072 124.297 121.223 0.003 0.000 2.280 466 L HA 0.126 4.466 4.340 0.000 0.000 0.287 466 L C 0.405 177.253 176.870 -0.036 0.000 1.023 466 L CA -0.513 54.306 54.840 -0.034 0.000 0.819 466 L CB 1.292 43.305 42.059 -0.076 0.000 1.212 466 L HN 0.453 nan 8.230 nan 0.000 0.420 467 S N 6.440 122.121 115.700 -0.031 0.000 2.434 467 S HA 0.526 4.996 4.470 0.000 0.000 0.318 467 S C -0.448 174.125 174.600 -0.045 0.000 1.062 467 S CA -0.622 57.556 58.200 -0.037 0.000 1.116 467 S CB -0.156 63.026 63.200 -0.029 0.000 0.977 467 S HN 0.455 nan 8.310 nan 0.000 0.480 468 I N 4.894 125.431 120.570 -0.054 0.000 2.328 468 I HA 0.364 4.534 4.170 0.000 0.000 0.287 468 I C -0.473 175.617 176.117 -0.045 0.000 1.012 468 I CA -0.994 60.272 61.300 -0.056 0.000 1.195 468 I CB 1.727 39.683 38.000 -0.074 0.000 1.350 468 I HN 0.258 nan 8.210 nan 0.000 0.464 469 V N 7.723 127.619 119.914 -0.031 0.000 2.432 469 V HA 0.338 4.458 4.120 0.000 0.000 0.275 469 V C 0.111 176.202 176.094 -0.006 0.000 1.043 469 V CA -0.391 61.897 62.300 -0.019 0.000 0.925 469 V CB 1.505 33.321 31.823 -0.012 0.000 0.985 469 V HN 0.485 nan 8.190 nan 0.000 0.466 470 L N 5.475 126.696 121.223 -0.002 0.000 2.298 470 L HA 0.461 4.801 4.340 0.000 0.000 0.284 470 L C 0.723 177.613 176.870 0.034 0.000 1.013 470 L CA -0.081 54.772 54.840 0.021 0.000 0.824 470 L CB 1.787 43.852 42.059 0.010 0.000 1.221 470 L HN 0.805 nan 8.230 nan 0.000 0.418 471 S N 2.940 118.672 115.700 0.052 0.000 2.626 471 S HA 0.197 4.667 4.470 0.000 0.000 0.257 471 S C 0.086 174.725 174.600 0.064 0.000 1.288 471 S CA -0.629 57.600 58.200 0.049 0.000 0.980 471 S CB 0.812 64.041 63.200 0.048 0.000 0.975 471 S HN 0.597 nan 8.310 nan 0.000 0.577 472 K N 0.786 121.220 120.400 0.057 0.000 2.447 472 K HA -0.028 4.292 4.320 0.000 0.000 0.281 472 K C -0.243 176.413 176.600 0.093 0.000 1.031 472 K CA 0.325 56.652 56.287 0.068 0.000 1.019 472 K CB -0.355 32.178 32.500 0.056 0.000 0.918 472 K HN 0.683 nan 8.250 nan 0.000 0.476 473 N N 2.047 120.815 118.700 0.113 0.000 2.725 473 N HA -0.218 4.522 4.740 0.000 0.000 0.249 473 N C -0.741 174.867 175.510 0.163 0.000 1.103 473 N CA 1.125 54.260 53.050 0.141 0.000 0.707 473 N CB -0.912 37.646 38.487 0.117 0.000 1.043 473 N HN 0.775 nan 8.380 nan 0.000 0.553 474 E N 0.339 120.639 120.200 0.166 0.000 2.338 474 E HA 0.346 4.696 4.350 0.000 0.000 0.272 474 E C -0.417 176.337 176.600 0.258 0.000 1.029 474 E CA -0.398 56.118 56.400 0.194 0.000 0.872 474 E CB 0.823 30.616 29.700 0.155 0.000 1.015 474 E HN 0.051 nan 8.360 nan 0.000 0.417 475 V N 3.474 123.570 119.914 0.303 0.000 2.628 475 V HA 0.521 4.641 4.120 0.000 0.000 0.306 475 V C -0.038 176.302 176.094 0.409 0.000 1.045 475 V CA -0.704 61.830 62.300 0.391 0.000 0.905 475 V CB 1.889 33.958 31.823 0.411 0.000 0.997 475 V HN 0.787 nan 8.190 nan 0.000 0.436 476 T N 4.200 118.922 114.554 0.281 0.000 2.923 476 T HA 0.529 4.879 4.350 0.000 0.000 0.311 476 T C -1.791 172.766 174.700 -0.239 0.000 1.183 476 T CA -0.407 61.705 62.100 0.020 0.000 1.020 476 T CB 1.466 70.335 68.868 0.002 0.000 1.165 476 T HN 0.601 nan 8.240 nan 0.000 0.482 477 L N 5.720 126.545 121.223 -0.664 0.000 2.313 477 L HA 0.671 5.011 4.340 0.000 0.000 0.283 477 L C -1.358 175.275 176.870 -0.394 0.000 1.013 477 L CA -0.838 53.642 54.840 -0.600 0.000 0.816 477 L CB 1.060 42.550 42.059 -0.949 0.000 1.236 477 L HN 0.706 nan 8.230 nan 0.000 0.419 478 I N 4.492 124.899 120.570 -0.272 0.000 2.378 478 I HA 0.305 4.475 4.170 0.000 0.000 0.291 478 I C -0.347 175.657 176.117 -0.188 0.000 0.992 478 I CA -0.258 60.911 61.300 -0.219 0.000 1.154 478 I CB 1.938 39.830 38.000 -0.179 0.000 1.315 478 I HN 0.546 nan 8.210 nan 0.000 0.448 479 E N 6.506 126.602 120.200 -0.174 0.000 2.183 479 E HA 0.588 4.938 4.350 0.000 0.000 0.271 479 E C -1.141 175.389 176.600 -0.116 0.000 0.919 479 E CA -0.688 55.640 56.400 -0.120 0.000 0.781 479 E CB 2.582 32.234 29.700 -0.080 0.000 1.140 479 E HN 0.367 nan 8.360 nan 0.000 0.402 480 I N 2.735 123.259 120.570 -0.076 0.000 2.390 480 I HA 0.191 4.361 4.170 0.000 0.000 0.283 480 I C -0.287 175.830 176.117 0.000 0.000 1.016 480 I CA -0.094 61.171 61.300 -0.058 0.000 1.151 480 I CB 1.283 39.242 38.000 -0.069 0.000 1.293 480 I HN 0.415 nan 8.210 nan 0.000 0.458 481 E N 4.054 124.291 120.200 0.061 0.000 2.212 481 E HA 0.353 4.703 4.350 0.000 0.000 0.270 481 E C -0.698 175.961 176.600 0.098 0.000 0.956 481 E CA -0.847 55.610 56.400 0.096 0.000 0.825 481 E CB 1.471 31.266 29.700 0.158 0.000 1.167 481 E HN 0.455 nan 8.360 nan 0.000 0.400 482 Q N 1.818 121.654 119.800 0.061 0.000 2.313 482 Q HA 0.156 4.496 4.340 0.000 0.000 0.266 482 Q C -1.035 174.995 176.000 0.050 0.000 0.989 482 Q CA -0.339 55.491 55.803 0.045 0.000 0.890 482 Q CB 0.783 29.536 28.738 0.025 0.000 1.200 482 Q HN 0.276 nan 8.270 nan 0.000 0.396 483 V N 5.697 125.641 119.914 0.051 0.000 2.432 483 V HA 0.235 4.355 4.120 0.000 0.000 0.271 483 V C -0.010 176.092 176.094 0.013 0.000 1.046 483 V CA -0.168 62.150 62.300 0.030 0.000 0.945 483 V CB 1.033 32.884 31.823 0.046 0.000 0.992 483 V HN 0.731 nan 8.190 nan 0.000 0.471 484 R N 3.019 123.518 120.500 -0.001 0.000 2.369 484 R HA 0.266 4.606 4.340 0.000 0.000 0.310 484 R C -0.429 175.873 176.300 0.003 0.000 1.141 484 R CA -0.527 55.574 56.100 0.002 0.000 1.116 484 R CB 0.320 30.620 30.300 -0.001 0.000 1.135 484 R HN 0.647 nan 8.270 nan 0.000 0.529 485 D N 1.902 122.308 120.400 0.011 0.000 2.417 485 D HA -0.038 4.602 4.640 0.000 0.000 0.250 485 D C 0.265 176.589 176.300 0.039 0.000 1.166 485 D CA 0.501 54.511 54.000 0.018 0.000 0.881 485 D CB 0.932 41.743 40.800 0.018 0.000 1.164 485 D HN 0.494 nan 8.370 nan 0.000 0.467 486 E N 1.342 121.587 120.200 0.074 0.000 2.526 486 E HA 0.023 4.373 4.350 0.000 0.000 0.208 486 E C 1.313 178.061 176.600 0.247 0.000 0.997 486 E CA -0.036 56.444 56.400 0.132 0.000 0.961 486 E CB 0.464 30.258 29.700 0.157 0.000 1.030 486 E HN 0.407 nan 8.360 nan 0.000 0.483 487 T N 1.182 115.831 114.554 0.158 0.000 2.699 487 T HA -0.228 4.122 4.350 0.000 0.000 0.268 487 T C 2.182 177.004 174.700 0.203 0.000 1.036 487 T CA 1.916 64.096 62.100 0.135 0.000 1.147 487 T CB -0.269 68.596 68.868 -0.004 0.000 0.862 487 T HN 0.315 nan 8.240 nan 0.000 0.446 488 S N 1.731 117.502 115.700 0.119 0.000 2.392 488 S HA -0.215 4.255 4.470 0.000 0.000 0.232 488 S C 2.243 176.892 174.600 0.082 0.000 1.041 488 S CA 1.922 60.172 58.200 0.083 0.000 1.026 488 S CB -1.333 61.895 63.200 0.047 0.000 0.845 488 S HN 0.762 nan 8.310 nan 0.000 0.465 489 T N -1.980 112.619 114.554 0.077 0.000 3.035 489 T HA -0.001 4.349 4.350 0.000 0.000 0.268 489 T C 0.354 175.014 174.700 -0.066 0.000 1.109 489 T CA 0.174 62.260 62.100 -0.022 0.000 1.119 489 T CB -0.808 67.997 68.868 -0.106 0.000 0.900 489 T HN 0.464 nan 8.240 nan 0.000 0.503 490 Y N 2.458 122.750 120.300 -0.013 0.000 2.667 490 Y HA 0.471 5.021 4.550 0.000 0.000 0.340 490 Y C 0.310 176.204 175.900 -0.009 0.000 1.303 490 Y CA -1.253 56.839 58.100 -0.013 0.000 1.769 490 Y CB -0.635 37.815 38.460 -0.016 0.000 1.804 490 Y HN -0.026 nan 8.280 nan 0.000 0.451 491 V N 1.811 121.773 119.914 0.080 0.000 2.529 491 V HA 0.247 4.367 4.120 0.000 0.000 0.292 491 V C 1.250 177.379 176.094 0.058 0.000 1.028 491 V CA 1.193 63.526 62.300 0.056 0.000 1.074 491 V CB 0.486 32.323 31.823 0.022 0.000 0.958 491 V HN 1.002 nan 8.190 nan 0.000 0.481 492 G N 4.067 112.897 108.800 0.051 0.000 2.284 492 G HA2 -0.268 3.692 3.960 0.000 0.000 0.247 492 G HA3 -0.268 3.692 3.960 0.000 0.000 0.247 492 G C 0.320 175.249 174.900 0.048 0.000 1.012 492 G CA 0.174 45.300 45.100 0.042 0.000 0.618 492 G HN 0.930 nan 8.290 nan 0.000 0.521 493 L N 1.643 122.910 121.223 0.073 0.000 2.776 493 L HA 0.340 4.680 4.340 0.000 0.000 0.283 493 L C -0.550 176.330 176.870 0.018 0.000 1.194 493 L CA 0.866 55.737 54.840 0.051 0.000 0.947 493 L CB 0.336 42.424 42.059 0.048 0.000 1.255 493 L HN 0.258 nan 8.230 nan 0.000 0.481 494 D N 3.510 123.916 120.400 0.011 0.000 2.686 494 D HA 0.166 4.806 4.640 0.000 0.000 0.249 494 D C -0.005 176.300 176.300 0.008 0.000 1.260 494 D CA -0.443 53.562 54.000 0.008 0.000 0.910 494 D CB 1.562 42.373 40.800 0.018 0.000 1.323 494 D HN 0.535 nan 8.370 nan 0.000 0.561 495 D N 1.938 122.339 120.400 0.002 0.000 2.277 495 D HA 0.005 4.645 4.640 0.000 0.000 0.208 495 D C 1.953 178.303 176.300 0.084 0.000 0.962 495 D CA 0.559 54.570 54.000 0.019 0.000 0.865 495 D CB 0.138 40.935 40.800 -0.005 0.000 0.939 495 D HN 0.640 nan 8.370 nan 0.000 0.510 496 G N 0.706 109.544 108.800 0.063 0.000 2.564 496 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 496 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 496 G C 1.288 176.221 174.900 0.056 0.000 1.124 496 G CA 0.362 45.499 45.100 0.063 0.000 0.764 496 G HN 0.207 nan 8.290 nan 0.000 0.550 497 E N -0.221 120.011 120.200 0.054 0.000 2.474 497 E HA 0.119 4.469 4.350 0.000 0.000 0.194 497 E C 0.582 177.219 176.600 0.062 0.000 1.041 497 E CA -0.117 56.311 56.400 0.046 0.000 0.874 497 E CB 0.522 30.243 29.700 0.034 0.000 0.914 497 E HN 0.472 nan 8.360 nan 0.000 0.498 498 I N 1.706 122.337 120.570 0.102 0.000 2.428 498 I HA 0.049 4.219 4.170 0.000 0.000 0.289 498 I C 0.562 176.775 176.117 0.160 0.000 1.019 498 I CA -0.435 60.954 61.300 0.148 0.000 1.351 498 I CB 0.916 39.035 38.000 0.198 0.000 1.412 498 I HN -0.298 nan 8.210 nan 0.000 0.513 499 T N 4.896 119.515 114.554 0.108 0.000 2.656 499 T HA -0.074 4.276 4.350 0.000 0.000 0.258 499 T C 1.022 175.693 174.700 -0.048 0.000 1.020 499 T CA 1.308 63.431 62.100 0.039 0.000 1.191 499 T CB -0.132 68.757 68.868 0.036 0.000 1.004 499 T HN 1.093 nan 8.240 nan 0.000 0.498 500 S N 1.627 117.239 115.700 -0.146 0.000 2.427 500 S HA -0.204 4.266 4.470 0.000 0.000 0.253 500 S C 0.116 174.390 174.600 -0.545 0.000 1.246 500 S CA 0.748 58.737 58.200 -0.352 0.000 1.421 500 S CB -2.215 60.706 63.200 -0.465 0.000 1.769 500 S HN 0.687 nan 8.310 nan 0.000 0.620 501 Y N 2.284 122.581 120.300 -0.005 0.000 2.374 501 Y HA 0.778 5.328 4.550 0.000 0.000 0.322 501 Y C 1.320 177.216 175.900 -0.007 0.000 1.275 501 Y CA 0.060 58.156 58.100 -0.007 0.000 1.307 501 Y CB 1.403 39.857 38.460 -0.011 0.000 1.282 501 Y HN 0.341 nan 8.280 nan 0.000 0.509 502 S N 0.000 115.793 115.700 0.155 0.000 2.498 502 S HA 0.000 4.470 4.470 0.000 0.000 0.327 502 S CA 0.000 58.250 58.200 0.083 0.000 1.107 502 S CB 0.000 63.228 63.200 0.047 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517