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_B 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 -0.001 0.000 0.244 2 G C 0.000 174.856 174.900 -0.073 0.000 0.946 2 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 3 V N 0.835 120.710 119.914 -0.065 0.000 2.311 3 V HA 0.602 4.721 4.120 -0.001 0.000 0.275 3 V C 0.115 176.134 176.094 -0.126 0.000 1.022 3 V CA -0.994 61.260 62.300 -0.077 0.000 0.830 3 V CB 1.082 32.885 31.823 -0.033 0.000 1.012 3 V HN 0.561 nan 8.190 nan 0.000 0.452 4 V N 4.699 124.492 119.914 -0.202 0.000 2.328 4 V HA 0.329 4.449 4.120 -0.001 0.000 0.278 4 V C 0.335 176.221 176.094 -0.348 0.000 1.021 4 V CA -0.478 61.607 62.300 -0.358 0.000 0.838 4 V CB 1.315 32.824 31.823 -0.524 0.000 0.999 4 V HN 0.877 nan 8.190 nan 0.000 0.447 5 N N 3.872 122.395 118.700 -0.296 0.000 2.406 5 N HA 0.252 4.992 4.740 -0.001 0.000 0.251 5 N C -0.609 174.747 175.510 -0.257 0.000 1.069 5 N CA -0.147 52.777 53.050 -0.209 0.000 0.947 5 N CB 1.723 40.138 38.487 -0.119 0.000 1.111 5 N HN 0.414 nan 8.380 nan 0.000 0.497 6 V N 5.750 125.534 119.914 -0.216 0.000 2.406 6 V HA 0.261 4.381 4.120 -0.001 0.000 0.272 6 V C -1.762 174.292 176.094 -0.066 0.000 1.043 6 V CA -1.452 60.754 62.300 -0.158 0.000 0.915 6 V CB 0.983 32.727 31.823 -0.131 0.000 0.988 6 V HN 0.551 nan 8.190 nan 0.000 0.466 7 P HA 0.227 nan 4.420 nan 0.000 0.272 7 P C 0.656 177.957 177.300 0.003 0.000 1.240 7 P CA -0.280 62.820 63.100 -0.000 0.000 0.791 7 P CB 0.714 32.429 31.700 0.025 0.000 0.978 8 S N -0.740 114.962 115.700 0.004 0.000 2.428 8 S HA -0.018 4.452 4.470 -0.001 0.000 0.230 8 S C 0.702 175.311 174.600 0.014 0.000 1.014 8 S CA 0.798 59.001 58.200 0.005 0.000 0.957 8 S CB -0.492 62.710 63.200 0.005 0.000 0.784 8 S HN 0.529 nan 8.310 nan 0.000 0.499 9 N N -0.122 118.590 118.700 0.020 0.000 2.292 9 N HA 0.567 5.307 4.740 -0.001 0.000 0.303 9 N C -0.906 174.624 175.510 0.034 0.000 1.140 9 N CA -0.494 52.572 53.050 0.026 0.000 0.788 9 N CB 2.038 40.539 38.487 0.023 0.000 1.361 9 N HN 0.239 nan 8.380 nan 0.000 0.489 10 G N 0.641 109.463 108.800 0.038 0.000 2.666 10 G HA2 0.186 4.145 3.960 -0.001 0.000 0.303 10 G HA3 0.186 4.145 3.960 -0.001 0.000 0.303 10 G C 0.462 175.388 174.900 0.043 0.000 1.412 10 G CA -0.264 44.863 45.100 0.044 0.000 0.979 10 G HN 0.362 nan 8.290 nan 0.000 0.507 11 R N 0.475 120.999 120.500 0.040 0.000 2.075 11 R HA 0.053 4.392 4.340 -0.001 0.000 0.232 11 R C 0.863 177.189 176.300 0.043 0.000 1.126 11 R CA 0.792 56.914 56.100 0.037 0.000 0.963 11 R CB -0.015 30.304 30.300 0.032 0.000 0.858 11 R HN 0.523 nan 8.270 nan 0.000 0.435 12 E N 1.155 121.384 120.200 0.049 0.000 2.280 12 E HA 0.187 4.537 4.350 -0.001 0.000 0.264 12 E C -0.297 176.352 176.600 0.082 0.000 1.064 12 E CA -0.373 56.062 56.400 0.059 0.000 0.900 12 E CB 0.931 30.667 29.700 0.059 0.000 1.123 12 E HN -0.180 nan 8.360 nan 0.000 0.418 13 K N 1.477 121.933 120.400 0.094 0.000 2.323 13 K HA 0.281 4.600 4.320 -0.001 0.000 0.259 13 K C -0.322 176.388 176.600 0.182 0.000 0.947 13 K CA -0.850 55.512 56.287 0.124 0.000 0.819 13 K CB 0.904 33.457 32.500 0.088 0.000 1.109 13 K HN 0.351 nan 8.250 nan 0.000 0.429 14 F N 3.898 123.894 119.950 0.077 0.000 2.506 14 F HA 0.111 4.638 4.527 -0.001 0.000 0.371 14 F C 0.440 176.338 175.800 0.163 0.000 1.078 14 F CA 0.045 58.112 58.000 0.113 0.000 1.195 14 F CB 0.441 39.503 39.000 0.102 0.000 1.099 14 F HN 0.237 nan 8.300 nan 0.000 0.548 15 K N 5.554 125.759 120.400 -0.326 0.000 2.098 15 K HA 0.227 4.547 4.320 -0.001 0.000 0.244 15 K C 0.338 176.731 176.600 -0.345 0.000 1.014 15 K CA -0.777 55.379 56.287 -0.218 0.000 0.917 15 K CB 1.207 33.653 32.500 -0.090 0.000 1.072 15 K HN 0.612 nan 8.250 nan 0.000 0.477 16 K N 1.322 121.651 120.400 -0.119 0.000 2.500 16 K HA 0.055 4.374 4.320 -0.001 0.000 0.206 16 K C 0.595 177.073 176.600 -0.204 0.000 1.034 16 K CA -0.071 56.138 56.287 -0.130 0.000 1.179 16 K CB 0.062 32.502 32.500 -0.100 0.000 0.884 16 K HN 0.369 nan 8.250 nan 0.000 0.493 17 N N 1.565 120.240 118.700 -0.041 0.000 2.137 17 N HA -0.208 4.532 4.740 -0.001 0.000 0.190 17 N C 1.387 176.851 175.510 -0.078 0.000 1.017 17 N CA 1.239 54.303 53.050 0.024 0.000 0.859 17 N CB -0.214 38.373 38.487 0.168 0.000 1.002 17 N HN 0.521 nan 8.380 nan 0.000 0.428 18 W N 2.131 123.345 121.300 -0.145 0.000 2.364 18 W HA -0.119 4.540 4.660 -0.001 0.000 0.281 18 W C 0.508 176.943 176.519 -0.140 0.000 1.219 18 W CA 1.024 58.089 57.345 -0.467 0.000 1.220 18 W CB -0.561 28.839 29.460 -0.101 0.000 1.127 18 W HN 0.240 nan 8.180 nan 0.000 0.556 19 K N -1.011 118.807 120.400 -0.970 0.000 2.537 19 K HA 0.143 4.462 4.320 -0.001 0.000 0.206 19 K C 1.202 177.668 176.600 -0.222 0.000 1.041 19 K CA -0.515 55.342 56.287 -0.717 0.000 1.090 19 K CB -0.958 30.475 32.500 -1.779 0.000 0.833 19 K HN -0.103 nan 8.250 nan 0.000 0.493 20 F N 1.321 121.116 119.950 -0.257 0.000 2.095 20 F HA -0.091 4.435 4.527 -0.001 0.000 0.298 20 F C 0.632 176.458 175.800 0.044 0.000 1.104 20 F CA 0.626 58.565 58.000 -0.102 0.000 1.232 20 F CB 0.175 39.094 39.000 -0.134 0.000 0.987 20 F HN 0.312 nan 8.300 nan 0.000 0.475 21 C N -0.077 119.245 119.300 0.036 0.000 3.086 21 C HA 0.731 5.191 4.460 -0.001 0.000 0.311 21 C C -0.929 173.870 174.990 -0.319 0.000 1.260 21 C CA -0.801 58.145 59.018 -0.120 0.000 1.426 21 C CB 0.797 28.527 27.740 -0.017 0.000 1.826 21 C HN 0.118 nan 8.230 nan 0.000 0.474 22 V N 3.208 122.751 119.914 -0.618 0.000 3.040 22 V HA 0.928 5.048 4.120 -0.001 0.000 0.312 22 V C 0.503 176.305 176.094 -0.487 0.000 1.115 22 V CA 0.586 62.375 62.300 -0.852 0.000 0.998 22 V CB 2.223 32.944 31.823 -1.836 0.000 1.042 22 V HN 1.321 nan 8.190 nan 0.000 0.433 23 G N 1.066 109.657 108.800 -0.349 0.000 2.522 23 G HA2 0.632 4.591 3.960 -0.001 0.000 0.304 23 G HA3 0.632 4.591 3.960 -0.001 0.000 0.304 23 G C -0.496 174.216 174.900 -0.314 0.000 1.210 23 G CA 0.161 45.107 45.100 -0.257 0.000 0.960 23 G HN 1.104 nan 8.290 nan 0.000 0.497 24 T N -1.843 112.433 114.554 -0.463 0.000 2.957 24 T HA 0.552 4.901 4.350 -0.001 0.000 0.336 24 T C 0.469 174.985 174.700 -0.306 0.000 1.462 24 T CA 0.346 62.344 62.100 -0.170 0.000 1.073 24 T CB 0.842 69.792 68.868 0.138 0.000 1.319 24 T HN 1.178 nan 8.240 nan 0.000 0.485 25 G N 2.162 110.969 108.800 0.012 0.000 2.750 25 G HA2 0.409 4.368 3.960 -0.001 0.000 0.250 25 G HA3 0.409 4.368 3.960 -0.001 0.000 0.250 25 G C 0.204 175.045 174.900 -0.099 0.000 1.230 25 G CA -0.512 44.520 45.100 -0.114 0.000 0.883 25 G HN 1.079 nan 8.290 nan 0.000 0.573 26 R N -0.099 120.225 120.500 -0.294 0.000 2.698 26 R HA 0.067 4.407 4.340 -0.001 0.000 0.266 26 R C 1.063 177.227 176.300 -0.227 0.000 1.026 26 R CA -0.665 55.261 56.100 -0.289 0.000 1.102 26 R CB 0.364 30.125 30.300 -0.898 0.000 0.978 26 R HN 0.285 nan 8.270 nan 0.000 0.436 27 L N 2.412 123.552 121.223 -0.139 0.000 2.129 27 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 27 L C 2.368 179.063 176.870 -0.292 0.000 1.087 27 L CA 2.333 57.085 54.840 -0.146 0.000 0.757 27 L CB -1.386 40.640 42.059 -0.055 0.000 0.896 27 L HN 1.106 nan 8.230 nan 0.000 0.434 28 G N -0.378 108.245 108.800 -0.294 0.000 2.470 28 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.220 28 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.220 28 G C 1.656 176.317 174.900 -0.399 0.000 1.121 28 G CA 0.176 45.076 45.100 -0.334 0.000 0.766 28 G HN 0.330 nan 8.290 nan 0.000 0.553 29 L N 0.442 121.433 121.223 -0.386 0.000 2.478 29 L HA 0.113 4.452 4.340 -0.001 0.000 0.223 29 L C 3.064 179.565 176.870 -0.614 0.000 1.140 29 L CA 0.448 55.089 54.840 -0.332 0.000 0.842 29 L CB -0.135 41.839 42.059 -0.143 0.000 0.953 29 L HN 0.300 nan 8.230 nan 0.000 0.452 30 A N 0.128 122.326 122.820 -1.036 0.000 2.168 30 A HA -0.048 4.272 4.320 -0.001 0.000 0.215 30 A C 2.113 179.241 177.584 -0.760 0.000 1.152 30 A CA 0.731 51.778 52.037 -1.650 0.000 0.716 30 A CB -0.390 17.857 19.000 -1.255 0.000 0.794 30 A HN 0.403 nan 8.150 nan 0.000 0.465 31 L N -0.518 120.373 121.223 -0.554 0.000 2.362 31 L HA -0.097 4.242 4.340 -0.001 0.000 0.219 31 L C 0.851 177.560 176.870 -0.267 0.000 1.134 31 L CA 0.349 54.952 54.840 -0.395 0.000 0.807 31 L CB -0.420 41.343 42.059 -0.493 0.000 0.927 31 L HN 0.457 nan 8.230 nan 0.000 0.447 32 Q N 0.605 120.261 119.800 -0.240 0.000 2.286 32 Q HA 0.011 4.351 4.340 -0.001 0.000 0.257 32 Q C 0.905 176.869 176.000 -0.060 0.000 0.941 32 Q CA -0.133 55.593 55.803 -0.128 0.000 0.912 32 Q CB 1.447 30.124 28.738 -0.101 0.000 1.192 32 Q HN 0.075 nan 8.270 nan 0.000 0.410 33 K N 2.534 122.897 120.400 -0.061 0.000 2.074 33 K HA -0.288 4.031 4.320 -0.001 0.000 0.209 33 K C 1.473 178.048 176.600 -0.042 0.000 1.048 33 K CA 1.847 58.113 56.287 -0.035 0.000 0.926 33 K CB 0.246 32.721 32.500 -0.040 0.000 0.713 33 K HN 0.562 nan 8.250 nan 0.000 0.444 34 E N 0.103 120.240 120.200 -0.105 0.000 2.049 34 E HA -0.242 4.108 4.350 -0.001 0.000 0.198 34 E C 1.823 178.216 176.600 -0.346 0.000 1.007 34 E CA 1.721 57.984 56.400 -0.229 0.000 0.809 34 E CB -0.559 28.960 29.700 -0.301 0.000 0.749 34 E HN 0.423 nan 8.360 nan 0.000 0.450 35 Y N 0.385 120.482 120.300 -0.338 0.000 2.069 35 Y HA -0.278 4.271 4.550 -0.001 0.000 0.278 35 Y C 2.003 177.923 175.900 0.034 0.000 1.175 35 Y CA 2.185 60.175 58.100 -0.183 0.000 1.134 35 Y CB -0.170 38.253 38.460 -0.062 0.000 0.965 35 Y HN 0.083 nan 8.280 nan 0.000 0.498 36 L N -0.508 120.903 121.223 0.314 0.000 2.109 36 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 36 L C 2.001 178.969 176.870 0.164 0.000 1.086 36 L CA 1.067 56.064 54.840 0.262 0.000 0.760 36 L CB -0.593 41.558 42.059 0.153 0.000 0.910 36 L HN 0.226 nan 8.230 nan 0.000 0.437 37 D N -0.319 120.151 120.400 0.117 0.000 2.116 37 D HA -0.226 4.414 4.640 -0.001 0.000 0.193 37 D C 2.031 178.470 176.300 0.232 0.000 0.998 37 D CA 1.526 55.609 54.000 0.139 0.000 0.836 37 D CB -0.319 40.560 40.800 0.131 0.000 0.951 37 D HN 0.459 nan 8.370 nan 0.000 0.449 38 H N -0.298 118.813 119.070 0.067 0.000 2.387 38 H HA -0.010 4.545 4.556 -0.001 0.000 0.299 38 H C 2.307 177.794 175.328 0.264 0.000 1.090 38 H CA 0.178 56.278 56.048 0.087 0.000 1.332 38 H CB 0.199 29.908 29.762 -0.089 0.000 1.386 38 H HN 0.094 nan 8.280 nan 0.000 0.516 39 L N 1.018 122.481 121.223 0.399 0.000 2.072 39 L HA -0.157 4.183 4.340 -0.001 0.000 0.205 39 L C 2.544 179.451 176.870 0.061 0.000 1.079 39 L CA 1.088 55.984 54.840 0.093 0.000 0.752 39 L CB -0.225 41.775 42.059 -0.098 0.000 0.906 39 L HN 0.198 nan 8.230 nan 0.000 0.436 40 K N -0.091 120.366 120.400 0.094 0.000 2.020 40 K HA -0.292 4.027 4.320 -0.001 0.000 0.212 40 K C 2.115 178.765 176.600 0.083 0.000 1.050 40 K CA 2.023 58.351 56.287 0.067 0.000 0.929 40 K CB -0.250 32.293 32.500 0.070 0.000 0.714 40 K HN 0.137 nan 8.250 nan 0.000 0.443 41 L N 0.969 122.265 121.223 0.120 0.000 1.989 41 L HA -0.184 4.156 4.340 -0.001 0.000 0.211 41 L C 2.120 179.122 176.870 0.221 0.000 1.071 41 L CA 1.571 56.496 54.840 0.143 0.000 0.749 41 L CB -0.747 41.362 42.059 0.084 0.000 0.890 41 L HN 0.068 nan 8.230 nan 0.000 0.431 42 V N -0.187 119.883 119.914 0.260 0.000 2.252 42 V HA -0.342 3.777 4.120 -0.001 0.000 0.249 42 V C 2.669 178.778 176.094 0.026 0.000 1.056 42 V CA 2.090 64.522 62.300 0.220 0.000 1.022 42 V CB -0.674 31.323 31.823 0.289 0.000 0.641 42 V HN 0.585 nan 8.190 nan 0.000 0.445 43 Q N -0.779 119.019 119.800 -0.002 0.000 2.369 43 Q HA -0.127 4.212 4.340 -0.001 0.000 0.206 43 Q C 2.127 178.092 176.000 -0.059 0.000 0.963 43 Q CA 0.966 56.725 55.803 -0.074 0.000 0.894 43 Q CB -0.130 28.555 28.738 -0.088 0.000 0.965 43 Q HN 0.726 nan 8.270 nan 0.000 0.475 44 E N 0.030 120.228 120.200 -0.004 0.000 2.112 44 E HA -0.096 4.254 4.350 -0.001 0.000 0.190 44 E C 1.504 178.109 176.600 0.009 0.000 0.979 44 E CA 0.661 57.067 56.400 0.010 0.000 0.814 44 E CB 0.338 30.064 29.700 0.044 0.000 0.762 44 E HN 0.062 nan 8.360 nan 0.000 0.460 45 K N -0.235 120.171 120.400 0.010 0.000 2.313 45 K HA 0.239 4.558 4.320 -0.001 0.000 0.197 45 K C 0.729 177.258 176.600 -0.119 0.000 1.061 45 K CA 0.391 56.673 56.287 -0.008 0.000 0.980 45 K CB 0.917 33.460 32.500 0.072 0.000 0.888 45 K HN 0.081 nan 8.250 nan 0.000 0.502 46 I N 0.033 120.463 120.570 -0.234 0.000 2.545 46 I HA 0.343 4.512 4.170 -0.001 0.000 0.292 46 I C 0.130 175.959 176.117 -0.480 0.000 1.040 46 I CA -1.119 59.951 61.300 -0.384 0.000 1.068 46 I CB 2.263 39.865 38.000 -0.663 0.000 1.251 46 I HN -0.088 nan 8.210 nan 0.000 0.424 47 G N 5.688 114.193 108.800 -0.491 0.000 3.444 47 G HA2 0.471 4.430 3.960 -0.001 0.000 0.315 47 G HA3 0.471 4.430 3.960 -0.001 0.000 0.315 47 G C -0.451 174.156 174.900 -0.488 0.000 1.079 47 G CA -0.259 44.601 45.100 -0.399 0.000 1.500 47 G HN 0.360 nan 8.290 nan 0.000 0.518 48 F N 0.214 119.972 119.950 -0.321 0.000 2.518 48 F HA 0.236 4.763 4.527 -0.001 0.000 0.359 48 F C 1.836 177.380 175.800 -0.428 0.000 1.118 48 F CA -0.229 57.539 58.000 -0.386 0.000 1.287 48 F CB 1.422 40.180 39.000 -0.403 0.000 1.132 48 F HN 0.273 nan 8.300 nan 0.000 0.587 49 R N 1.285 121.624 120.500 -0.267 0.000 2.140 49 R HA 0.089 4.428 4.340 -0.001 0.000 0.213 49 R C -0.746 175.012 176.300 -0.904 0.000 1.059 49 R CA 0.667 56.445 56.100 -0.537 0.000 1.000 49 R CB 0.199 30.195 30.300 -0.506 0.000 0.910 49 R HN 0.511 nan 8.270 nan 0.000 0.455 50 Y N -0.978 118.980 120.300 -0.569 0.000 2.605 50 Y HA 0.521 5.070 4.550 -0.001 0.000 0.343 50 Y C -0.633 174.934 175.900 -0.555 0.000 1.036 50 Y CA -1.180 56.569 58.100 -0.585 0.000 1.065 50 Y CB 1.815 39.919 38.460 -0.593 0.000 1.288 50 Y HN -0.196 nan 8.280 nan 0.000 0.481 51 I N 1.544 121.856 120.570 -0.430 0.000 2.686 51 I HA 0.577 4.746 4.170 -0.001 0.000 0.295 51 I C -1.498 174.419 176.117 -0.334 0.000 1.114 51 I CA -0.842 60.147 61.300 -0.519 0.000 1.038 51 I CB 1.538 39.027 38.000 -0.853 0.000 1.238 51 I HN 0.542 nan 8.210 nan 0.000 0.420 52 R N 5.192 125.538 120.500 -0.258 0.000 2.502 52 R HA 0.702 5.042 4.340 -0.001 0.000 0.298 52 R C -1.296 174.977 176.300 -0.045 0.000 1.018 52 R CA -0.492 55.517 56.100 -0.151 0.000 0.899 52 R CB 1.565 31.709 30.300 -0.259 0.000 1.181 52 R HN 0.906 nan 8.270 nan 0.000 0.444 53 G N 2.139 110.928 108.800 -0.019 0.000 2.766 53 G HA2 0.452 4.412 3.960 -0.001 0.000 0.288 53 G HA3 0.452 4.412 3.960 -0.001 0.000 0.288 53 G C -1.071 173.845 174.900 0.027 0.000 1.408 53 G CA -0.406 44.710 45.100 0.027 0.000 0.852 53 G HN 0.519 nan 8.290 nan 0.000 0.487 54 H N -1.365 117.849 119.070 0.239 0.000 2.530 54 H HA 0.540 5.096 4.556 -0.001 0.000 0.342 54 H C 1.425 176.806 175.328 0.089 0.000 1.312 54 H CA 0.561 56.703 56.048 0.157 0.000 1.376 54 H CB 1.326 31.425 29.762 0.561 0.000 1.692 54 H HN 1.305 nan 8.280 nan 0.000 0.622 55 G N -0.116 108.849 108.800 0.275 0.000 2.199 55 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.254 55 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.254 55 G C 1.268 176.272 174.900 0.174 0.000 0.982 55 G CA 0.670 45.904 45.100 0.224 0.000 0.632 55 G HN 0.543 nan 8.290 nan 0.000 0.529 56 L N 0.472 121.791 121.223 0.161 0.000 2.010 56 L HA -0.028 4.311 4.340 -0.001 0.000 0.219 56 L C 2.254 179.284 176.870 0.268 0.000 1.077 56 L CA 2.932 57.896 54.840 0.206 0.000 0.773 56 L CB -0.332 41.864 42.059 0.229 0.000 0.892 56 L HN 0.451 nan 8.230 nan 0.000 0.436 57 L N -0.999 120.413 121.223 0.316 0.000 2.653 57 L HA 0.195 4.534 4.340 -0.001 0.000 0.231 57 L C 0.801 177.902 176.870 0.385 0.000 1.153 57 L CA -0.435 54.618 54.840 0.355 0.000 0.933 57 L CB -0.235 42.073 42.059 0.416 0.000 1.175 57 L HN 0.061 nan 8.230 nan 0.000 0.473 58 S N -0.408 115.521 115.700 0.383 0.000 2.632 58 S HA 0.108 4.577 4.470 -0.001 0.000 0.267 58 S C 0.683 175.476 174.600 0.321 0.000 1.276 58 S CA -0.640 57.819 58.200 0.432 0.000 0.998 58 S CB 1.199 64.769 63.200 0.617 0.000 0.953 58 S HN 0.167 nan 8.310 nan 0.000 0.547 59 D N 1.165 121.752 120.400 0.312 0.000 2.347 59 D HA -0.073 4.567 4.640 -0.001 0.000 0.213 59 D C 1.338 177.760 176.300 0.204 0.000 0.985 59 D CA 0.486 54.633 54.000 0.245 0.000 0.879 59 D CB -0.100 40.836 40.800 0.228 0.000 0.919 59 D HN 0.618 nan 8.370 nan 0.000 0.526 60 D N 0.605 121.118 120.400 0.188 0.000 2.149 60 D HA -0.112 4.528 4.640 -0.001 0.000 0.201 60 D C 2.065 178.513 176.300 0.247 0.000 0.972 60 D CA 0.430 54.526 54.000 0.160 0.000 0.835 60 D CB -0.578 40.253 40.800 0.052 0.000 0.966 60 D HN 0.066 nan 8.370 nan 0.000 0.476 61 V N 0.623 120.659 119.914 0.204 0.000 2.427 61 V HA 0.020 4.140 4.120 -0.001 0.000 0.248 61 V C 2.100 178.362 176.094 0.280 0.000 1.051 61 V CA 1.687 64.157 62.300 0.283 0.000 1.048 61 V CB -1.086 30.845 31.823 0.179 0.000 0.666 61 V HN 0.610 nan 8.190 nan 0.000 0.456 62 G N -0.589 108.330 108.800 0.198 0.000 2.136 62 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.242 62 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.242 62 G C 0.631 175.557 174.900 0.044 0.000 0.989 62 G CA 0.549 45.719 45.100 0.116 0.000 0.682 62 G HN 0.448 nan 8.290 nan 0.000 0.522 63 I N -1.078 119.530 120.570 0.063 0.000 2.099 63 I HA -0.046 4.124 4.170 -0.001 0.000 0.239 63 I C 1.525 177.644 176.117 0.002 0.000 1.066 63 I CA 1.185 62.449 61.300 -0.061 0.000 1.324 63 I CB -0.121 37.903 38.000 0.041 0.000 1.037 63 I HN 0.316 nan 8.210 nan 0.000 0.401 64 Y N 3.119 123.460 120.300 0.068 0.000 2.383 64 Y HA 0.405 4.954 4.550 -0.001 0.000 0.344 64 Y C -0.016 175.930 175.900 0.078 0.000 0.986 64 Y CA -0.571 57.590 58.100 0.101 0.000 1.175 64 Y CB 0.178 38.747 38.460 0.181 0.000 1.152 64 Y HN -0.019 nan 8.280 nan 0.000 0.511 65 R N 4.331 124.508 120.500 -0.538 0.000 2.808 65 R HA 0.414 4.754 4.340 -0.001 0.000 0.272 65 R C -1.338 174.659 176.300 -0.505 0.000 0.995 65 R CA -1.017 54.890 56.100 -0.322 0.000 0.917 65 R CB 2.121 32.375 30.300 -0.077 0.000 1.217 65 R HN 0.778 nan 8.270 nan 0.000 0.471 66 E N 0.827 120.890 120.200 -0.229 0.000 2.256 66 E HA 0.529 4.878 4.350 -0.001 0.000 0.268 66 E C -0.959 175.589 176.600 -0.087 0.000 0.877 66 E CA -1.121 55.190 56.400 -0.148 0.000 0.757 66 E CB 2.567 32.234 29.700 -0.055 0.000 1.183 66 E HN 0.196 nan 8.360 nan 0.000 0.418 67 V N 1.887 121.742 119.914 -0.098 0.000 3.070 67 V HA -0.163 3.957 4.120 -0.001 0.000 0.437 67 V C -0.610 175.429 176.094 -0.091 0.000 0.681 67 V CA 0.369 62.593 62.300 -0.127 0.000 1.962 67 V CB -0.473 31.247 31.823 -0.171 0.000 2.447 67 V HN 0.935 nan 8.190 nan 0.000 0.488 68 E N 5.253 125.404 120.200 -0.083 0.000 2.081 68 E HA 0.670 5.019 4.350 -0.001 0.000 0.281 68 E C -0.673 175.891 176.600 -0.061 0.000 0.986 68 E CA -0.569 55.796 56.400 -0.058 0.000 0.796 68 E CB 0.930 30.602 29.700 -0.047 0.000 1.085 68 E HN 0.656 nan 8.360 nan 0.000 0.398 69 I N 4.913 125.454 120.570 -0.049 0.000 2.499 69 I HA 0.181 4.350 4.170 -0.001 0.000 0.288 69 I C -0.032 176.068 176.117 -0.029 0.000 1.048 69 I CA -0.631 60.643 61.300 -0.044 0.000 1.062 69 I CB 1.766 39.738 38.000 -0.047 0.000 1.238 69 I HN 0.642 nan 8.210 nan 0.000 0.426 70 D N 4.272 124.656 120.400 -0.026 0.000 3.996 70 D HA -0.234 4.406 4.640 -0.001 0.000 0.140 70 D C 1.111 177.400 176.300 -0.018 0.000 0.829 70 D CA 2.022 56.011 54.000 -0.018 0.000 1.111 70 D CB -0.934 39.858 40.800 -0.012 0.000 0.516 70 D HN 0.833 nan 8.370 nan 0.000 0.517 71 G N 0.641 109.433 108.800 -0.013 0.000 3.695 71 G HA2 0.312 4.272 3.960 -0.001 0.000 0.277 71 G HA3 0.312 4.272 3.960 -0.001 0.000 0.277 71 G C -0.103 174.792 174.900 -0.009 0.000 1.001 71 G CA 0.140 45.233 45.100 -0.012 0.000 0.837 71 G HN 0.284 nan 8.290 nan 0.000 0.492 72 E N 0.928 121.123 120.200 -0.009 0.000 2.266 72 E HA 0.382 4.732 4.350 -0.001 0.000 0.277 72 E C 0.034 176.628 176.600 -0.011 0.000 1.018 72 E CA -0.802 55.596 56.400 -0.004 0.000 0.840 72 E CB 0.663 30.364 29.700 0.001 0.000 1.082 72 E HN -0.113 nan 8.360 nan 0.000 0.395 73 M N 3.379 122.977 119.600 -0.004 0.000 2.292 73 M HA 0.180 4.660 4.480 -0.001 0.000 0.342 73 M C -0.447 175.847 176.300 -0.009 0.000 1.538 73 M CA 0.212 55.506 55.300 -0.010 0.000 1.163 73 M CB -0.046 32.559 32.600 0.008 0.000 1.823 73 M HN 0.228 nan 8.290 nan 0.000 0.462 74 K N 5.818 126.197 120.400 -0.036 0.000 2.182 74 K HA 0.548 4.868 4.320 -0.001 0.000 0.262 74 K C -2.334 174.199 176.600 -0.112 0.000 0.957 74 K CA -1.567 54.694 56.287 -0.045 0.000 0.842 74 K CB 1.359 33.835 32.500 -0.040 0.000 1.099 74 K HN 0.286 nan 8.250 nan 0.000 0.438 75 P HA 0.005 nan 4.420 nan 0.000 0.268 75 P C -1.069 175.902 177.300 -0.548 0.000 1.205 75 P CA 0.055 62.905 63.100 -0.416 0.000 0.771 75 P CB 0.330 31.863 31.700 -0.278 0.000 0.858 76 F N 3.411 122.837 119.950 -0.873 0.000 2.561 76 F HA 0.452 4.978 4.527 -0.001 0.000 0.313 76 F C -1.439 173.884 175.800 -0.795 0.000 1.126 76 F CA -1.038 56.523 58.000 -0.732 0.000 0.918 76 F CB 1.379 40.126 39.000 -0.422 0.000 1.199 76 F HN 0.193 nan 8.300 nan 0.000 0.444 77 Y N 4.636 124.179 120.300 -1.262 0.000 2.331 77 Y HA 0.347 4.896 4.550 -0.001 0.000 0.338 77 Y C -0.032 174.888 175.900 -1.633 0.000 0.976 77 Y CA -0.848 56.555 58.100 -1.162 0.000 1.137 77 Y CB 1.151 39.137 38.460 -0.790 0.000 1.172 77 Y HN 0.527 nan 8.280 nan 0.000 0.478 78 N N 3.870 121.928 118.700 -1.070 0.000 2.564 78 N HA 0.220 4.959 4.740 -0.001 0.000 0.248 78 N C -0.962 174.163 175.510 -0.641 0.000 0.986 78 N CA -0.590 52.056 53.050 -0.674 0.000 0.921 78 N CB 0.327 38.711 38.487 -0.172 0.000 1.136 78 N HN 0.545 nan 8.380 nan 0.000 0.509 79 F N 0.878 120.719 119.950 -0.182 0.000 2.693 79 F HA 0.171 4.698 4.527 -0.001 0.000 0.303 79 F C 2.071 177.880 175.800 0.015 0.000 1.097 79 F CA -0.237 57.696 58.000 -0.113 0.000 1.330 79 F CB 0.247 38.989 39.000 -0.429 0.000 1.067 79 F HN 0.318 nan 8.300 nan 0.000 0.565 80 T N -0.233 114.360 114.554 0.065 0.000 2.653 80 T HA -0.268 4.081 4.350 -0.001 0.000 0.268 80 T C 1.595 176.394 174.700 0.164 0.000 1.035 80 T CA 1.948 64.075 62.100 0.045 0.000 1.154 80 T CB -0.345 68.439 68.868 -0.139 0.000 0.862 80 T HN 0.221 nan 8.240 nan 0.000 0.441 81 Y N 0.810 121.159 120.300 0.081 0.000 2.231 81 Y HA 0.125 4.675 4.550 -0.001 0.000 0.294 81 Y C 2.205 178.145 175.900 0.067 0.000 1.120 81 Y CA -0.401 57.726 58.100 0.045 0.000 1.141 81 Y CB -0.897 37.570 38.460 0.011 0.000 1.022 81 Y HN 0.250 nan 8.280 nan 0.000 0.523 82 I N -0.846 119.916 120.570 0.321 0.000 2.439 82 I HA -0.150 4.020 4.170 -0.001 0.000 0.251 82 I C 1.739 178.045 176.117 0.315 0.000 1.139 82 I CA 1.026 62.498 61.300 0.286 0.000 1.438 82 I CB -0.945 37.327 38.000 0.452 0.000 1.085 82 I HN -0.083 nan 8.210 nan 0.000 0.427 83 D N 1.325 121.968 120.400 0.405 0.000 2.126 83 D HA -0.231 4.409 4.640 -0.001 0.000 0.190 83 D C 2.318 178.754 176.300 0.228 0.000 1.001 83 D CA 1.489 55.713 54.000 0.374 0.000 0.841 83 D CB -0.317 40.681 40.800 0.330 0.000 0.949 83 D HN 0.315 nan 8.370 nan 0.000 0.446 84 R N 0.005 120.599 120.500 0.157 0.000 2.091 84 R HA -0.098 4.242 4.340 -0.001 0.000 0.238 84 R C 2.437 178.695 176.300 -0.070 0.000 1.136 84 R CA 0.917 57.053 56.100 0.059 0.000 0.959 84 R CB -0.279 30.060 30.300 0.065 0.000 0.856 84 R HN 0.214 nan 8.270 nan 0.000 0.437 85 I N -0.201 120.283 120.570 -0.144 0.000 2.090 85 I HA -0.272 3.898 4.170 -0.001 0.000 0.236 85 I C 2.278 178.022 176.117 -0.622 0.000 1.064 85 I CA 1.150 62.175 61.300 -0.459 0.000 1.324 85 I CB -0.322 37.399 38.000 -0.466 0.000 1.044 85 I HN -0.002 nan 8.210 nan 0.000 0.399 86 V N 0.881 120.573 119.914 -0.371 0.000 2.392 86 V HA -0.310 3.809 4.120 -0.001 0.000 0.249 86 V C 2.023 178.012 176.094 -0.174 0.000 1.059 86 V CA 2.007 64.105 62.300 -0.337 0.000 1.051 86 V CB -0.810 30.845 31.823 -0.280 0.000 0.658 86 V HN 0.410 nan 8.190 nan 0.000 0.455 87 D N 0.550 120.969 120.400 0.033 0.000 2.104 87 D HA -0.147 4.493 4.640 -0.001 0.000 0.194 87 D C 2.452 178.754 176.300 0.002 0.000 0.994 87 D CA 1.882 55.939 54.000 0.094 0.000 0.830 87 D CB -0.392 40.484 40.800 0.127 0.000 0.959 87 D HN 0.603 nan 8.370 nan 0.000 0.452 88 S N -0.394 115.265 115.700 -0.068 0.000 2.399 88 S HA -0.196 4.274 4.470 -0.001 0.000 0.231 88 S C 2.018 176.640 174.600 0.037 0.000 1.022 88 S CA 0.623 58.798 58.200 -0.042 0.000 0.983 88 S CB -0.600 62.545 63.200 -0.092 0.000 0.803 88 S HN 0.163 nan 8.310 nan 0.000 0.480 89 Y N 2.178 122.389 120.300 -0.149 0.000 2.109 89 Y HA 0.120 4.670 4.550 -0.001 0.000 0.285 89 Y C 2.468 178.231 175.900 -0.228 0.000 1.131 89 Y CA 0.196 58.160 58.100 -0.227 0.000 1.121 89 Y CB -1.145 37.110 38.460 -0.341 0.000 0.987 89 Y HN 0.228 nan 8.280 nan 0.000 0.495 90 L N -0.697 120.499 121.223 -0.046 0.000 2.079 90 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 90 L C 2.578 179.419 176.870 -0.048 0.000 1.081 90 L CA 1.224 56.013 54.840 -0.084 0.000 0.752 90 L CB -0.981 41.042 42.059 -0.060 0.000 0.896 90 L HN 0.161 nan 8.230 nan 0.000 0.433 91 A N 0.035 122.847 122.820 -0.013 0.000 1.972 91 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 91 A C 1.970 179.540 177.584 -0.022 0.000 1.169 91 A CA 1.190 53.223 52.037 -0.006 0.000 0.635 91 A CB -0.461 18.545 19.000 0.011 0.000 0.810 91 A HN 0.432 nan 8.150 nan 0.000 0.446 92 L N -0.388 120.815 121.223 -0.034 0.000 2.685 92 L HA 0.138 4.477 4.340 -0.001 0.000 0.233 92 L C -0.152 176.651 176.870 -0.111 0.000 1.173 92 L CA -0.303 54.503 54.840 -0.057 0.000 0.961 92 L CB -0.409 41.624 42.059 -0.045 0.000 1.217 92 L HN 0.333 nan 8.230 nan 0.000 0.478 93 N N 1.337 119.964 118.700 -0.122 0.000 2.740 93 N HA -0.210 4.530 4.740 -0.001 0.000 0.248 93 N C -0.438 174.915 175.510 -0.262 0.000 1.062 93 N CA 0.916 53.865 53.050 -0.169 0.000 0.704 93 N CB -0.945 37.459 38.487 -0.139 0.000 0.968 93 N HN 0.403 nan 8.380 nan 0.000 0.547 94 I N -0.021 120.356 120.570 -0.321 0.000 2.619 94 I HA 0.345 4.515 4.170 -0.001 0.000 0.292 94 I C -0.522 175.237 176.117 -0.595 0.000 1.100 94 I CA -0.750 60.261 61.300 -0.482 0.000 1.043 94 I CB 1.387 39.093 38.000 -0.489 0.000 1.239 94 I HN -0.091 nan 8.210 nan 0.000 0.420 95 R N 7.189 127.193 120.500 -0.826 0.000 2.668 95 R HA 0.511 4.851 4.340 -0.001 0.000 0.279 95 R C -2.676 173.076 176.300 -0.913 0.000 0.976 95 R CA -1.929 53.608 56.100 -0.937 0.000 0.978 95 R CB 1.314 30.956 30.300 -1.097 0.000 1.133 95 R HN 0.337 nan 8.270 nan 0.000 0.484 96 P HA 0.014 nan 4.420 nan 0.000 0.271 96 P C -0.736 176.222 177.300 -0.570 0.000 1.226 96 P CA 0.108 62.702 63.100 -0.843 0.000 0.765 96 P CB 0.203 31.255 31.700 -1.080 0.000 0.835 97 F N 4.938 124.645 119.950 -0.406 0.000 2.567 97 F HA 0.238 4.764 4.527 -0.001 0.000 0.352 97 F C 0.683 176.286 175.800 -0.328 0.000 1.229 97 F CA -0.984 56.802 58.000 -0.355 0.000 1.228 97 F CB -0.195 38.618 39.000 -0.312 0.000 1.568 97 F HN 0.186 nan 8.300 nan 0.000 0.634 98 I N 3.689 124.121 120.570 -0.230 0.000 2.813 98 I HA -0.059 4.111 4.170 -0.001 0.000 0.287 98 I C 0.197 176.291 176.117 -0.038 0.000 1.196 98 I CA 0.866 62.048 61.300 -0.195 0.000 1.421 98 I CB 0.506 38.328 38.000 -0.297 0.000 1.365 98 I HN 0.492 nan 8.210 nan 0.000 0.591 99 E N 6.541 126.699 120.200 -0.071 0.000 2.283 99 E HA 0.241 4.590 4.350 -0.001 0.000 0.258 99 E C -1.381 175.235 176.600 0.026 0.000 0.893 99 E CA -0.638 55.783 56.400 0.034 0.000 0.798 99 E CB 0.773 30.507 29.700 0.057 0.000 1.242 99 E HN 0.345 nan 8.360 nan 0.000 0.414 100 F N 3.199 123.377 119.950 0.380 0.000 2.490 100 F HA 0.418 4.945 4.527 -0.000 0.000 0.357 100 F C 1.110 177.189 175.800 0.464 0.000 1.166 100 F CA 0.511 58.766 58.000 0.425 0.000 1.116 100 F CB 0.906 40.210 39.000 0.507 0.000 1.171 100 F HN 0.515 nan 8.300 nan 0.000 0.576 101 G N 2.237 111.273 108.800 0.393 0.000 2.368 101 G HA2 0.402 4.362 3.960 -0.001 0.000 0.293 101 G HA3 0.402 4.362 3.960 -0.001 0.000 0.293 101 G C -1.370 173.520 174.900 -0.018 0.000 1.467 101 G CA -0.885 44.222 45.100 0.012 0.000 0.804 101 G HN 0.207 nan 8.290 nan 0.000 0.535 102 F N -0.168 119.936 119.950 0.257 0.000 2.364 102 F HA 0.695 5.222 4.527 -0.001 0.000 0.242 102 F C 1.298 177.436 175.800 0.564 0.000 0.885 102 F CA -0.737 57.267 58.000 0.006 0.000 1.095 102 F CB 0.385 39.355 39.000 -0.050 0.000 2.077 102 F HN 0.068 nan 8.300 nan 0.000 0.628 103 M N 2.001 122.153 119.600 0.920 0.000 2.162 103 M HA 0.260 4.740 4.480 -0.001 0.000 0.356 103 M C -2.417 174.181 176.300 0.497 0.000 1.303 103 M CA -2.454 53.267 55.300 0.701 0.000 1.116 103 M CB 0.151 33.054 32.600 0.505 0.000 1.632 103 M HN -0.010 nan 8.290 nan 0.000 0.469 104 P HA 0.030 nan 4.420 nan 0.000 0.265 104 P C 0.497 177.968 177.300 0.285 0.000 1.193 104 P CA 0.165 63.480 63.100 0.358 0.000 0.765 104 P CB 0.545 32.468 31.700 0.372 0.000 0.823 105 K N 3.479 124.034 120.400 0.259 0.000 2.089 105 K HA -0.224 4.096 4.320 -0.001 0.000 0.210 105 K C 1.635 178.344 176.600 0.183 0.000 1.048 105 K CA 2.067 58.468 56.287 0.190 0.000 0.926 105 K CB -0.521 32.075 32.500 0.160 0.000 0.714 105 K HN 0.507 nan 8.250 nan 0.000 0.448 106 A N 0.032 123.003 122.820 0.252 0.000 2.238 106 A HA 0.055 4.375 4.320 -0.001 0.000 0.208 106 A C 1.586 179.346 177.584 0.294 0.000 1.177 106 A CA 0.438 52.632 52.037 0.261 0.000 0.804 106 A CB -0.078 19.093 19.000 0.285 0.000 0.823 106 A HN 0.384 nan 8.150 nan 0.000 0.482 107 L N -1.792 119.546 121.223 0.192 0.000 2.781 107 L HA 0.356 4.696 4.340 -0.001 0.000 0.245 107 L C 1.140 178.029 176.870 0.032 0.000 1.118 107 L CA 0.162 55.022 54.840 0.032 0.000 0.918 107 L CB 0.050 41.938 42.059 -0.284 0.000 1.246 107 L HN 0.354 nan 8.230 nan 0.000 0.526 108 A N 0.055 122.920 122.820 0.076 0.000 2.531 108 A HA 0.134 4.453 4.320 -0.001 0.000 0.236 108 A C 1.318 178.901 177.584 -0.001 0.000 1.062 108 A CA 0.676 52.740 52.037 0.046 0.000 0.760 108 A CB 0.358 19.403 19.000 0.075 0.000 0.995 108 A HN 0.463 nan 8.150 nan 0.000 0.501 109 S N 1.365 117.036 115.700 -0.048 0.000 2.524 109 S HA 0.447 4.917 4.470 -0.001 0.000 0.216 109 S C 0.834 175.401 174.600 -0.055 0.000 0.987 109 S CA 0.376 58.539 58.200 -0.061 0.000 0.909 109 S CB -0.079 63.061 63.200 -0.101 0.000 0.781 109 S HN 1.615 nan 8.310 nan 0.000 0.521 110 G N 0.089 108.857 108.800 -0.052 0.000 2.749 110 G HA2 0.490 4.450 3.960 -0.001 0.000 0.300 110 G HA3 0.490 4.450 3.960 -0.001 0.000 0.300 110 G C -1.120 173.760 174.900 -0.033 0.000 1.352 110 G CA -0.435 44.635 45.100 -0.051 0.000 0.789 110 G HN -0.010 nan 8.290 nan 0.000 0.509 111 D N -0.547 119.828 120.400 -0.042 0.000 2.305 111 D HA 0.065 4.705 4.640 -0.001 0.000 0.206 111 D C 1.169 177.437 176.300 -0.054 0.000 0.974 111 D CA 0.379 54.358 54.000 -0.036 0.000 0.871 111 D CB 0.292 41.069 40.800 -0.038 0.000 0.947 111 D HN 0.361 nan 8.370 nan 0.000 0.516 112 Q N 1.109 120.864 119.800 -0.076 0.000 2.300 112 Q HA 0.114 4.453 4.340 -0.001 0.000 0.280 112 Q C -0.130 175.794 176.000 -0.127 0.000 1.033 112 Q CA 0.449 56.187 55.803 -0.109 0.000 0.903 112 Q CB 0.488 29.149 28.738 -0.127 0.000 1.195 112 Q HN 0.175 nan 8.270 nan 0.000 0.386 113 T N -0.330 114.116 114.554 -0.181 0.000 2.907 113 T HA 0.697 5.047 4.350 -0.001 0.000 0.290 113 T C -0.902 173.538 174.700 -0.434 0.000 1.066 113 T CA -0.864 61.076 62.100 -0.268 0.000 1.012 113 T CB 1.797 70.546 68.868 -0.200 0.000 1.184 113 T HN 0.392 nan 8.240 nan 0.000 0.522 114 V N 2.042 121.549 119.914 -0.679 0.000 2.876 114 V HA 0.818 4.938 4.120 -0.001 0.000 0.312 114 V C -1.250 174.254 176.094 -0.983 0.000 1.085 114 V CA -0.898 60.796 62.300 -1.010 0.000 0.945 114 V CB 0.498 31.329 31.823 -1.652 0.000 1.017 114 V HN 1.107 nan 8.190 nan 0.000 0.428 115 F N 3.341 122.971 119.950 -0.533 0.000 2.183 115 F HA -0.260 4.266 4.527 -0.001 0.000 0.318 115 F C 0.622 176.262 175.800 -0.266 0.000 1.222 115 F CA 0.819 58.555 58.000 -0.440 0.000 0.912 115 F CB -1.022 37.448 39.000 -0.883 0.000 4.135 115 F HN 0.804 nan 8.300 nan 0.000 0.137 116 Y N 2.198 122.524 120.300 0.044 0.000 2.224 116 Y HA -0.196 4.353 4.550 -0.001 0.000 0.289 116 Y C 1.959 177.938 175.900 0.132 0.000 1.146 116 Y CA 1.955 60.103 58.100 0.079 0.000 1.182 116 Y CB -0.294 38.245 38.460 0.132 0.000 0.983 116 Y HN 0.505 nan 8.280 nan 0.000 0.524 117 W N 0.749 122.100 121.300 0.085 0.000 3.180 117 W HA 0.233 4.893 4.660 -0.001 0.000 0.254 117 W C -0.132 176.398 176.519 0.018 0.000 1.318 117 W CA 0.461 57.779 57.345 -0.044 0.000 1.608 117 W CB -0.763 28.757 29.460 0.100 0.000 1.124 117 W HN 0.093 nan 8.180 nan 0.000 0.694 118 K N 0.656 120.953 120.400 -0.172 0.000 3.239 118 K HA -0.113 4.206 4.320 -0.001 0.000 0.270 118 K C 0.593 177.111 176.600 -0.138 0.000 1.083 118 K CA 0.522 56.701 56.287 -0.180 0.000 0.782 118 K CB -1.688 30.769 32.500 -0.071 0.000 1.290 118 K HN 0.330 nan 8.250 nan 0.000 0.474 119 G N 1.478 110.032 108.800 -0.411 0.000 2.313 119 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.250 119 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.250 119 G C 0.030 174.821 174.900 -0.181 0.000 1.281 119 G CA -0.365 44.633 45.100 -0.170 0.000 0.917 119 G HN 0.369 nan 8.290 nan 0.000 0.501 120 N N 1.260 120.024 118.700 0.107 0.000 2.497 120 N HA 0.070 4.809 4.740 -0.001 0.000 0.271 120 N C 1.022 176.683 175.510 0.252 0.000 1.142 120 N CA -0.258 52.860 53.050 0.112 0.000 0.965 120 N CB 1.580 40.171 38.487 0.175 0.000 1.077 120 N HN 0.321 nan 8.380 nan 0.000 0.462 121 V N 0.224 120.233 119.914 0.157 0.000 3.319 121 V HA 0.189 4.309 4.120 -0.001 0.000 0.317 121 V C 0.868 177.122 176.094 0.267 0.000 1.411 121 V CA -0.327 62.218 62.300 0.409 0.000 1.112 121 V CB -0.687 31.199 31.823 0.105 0.000 1.031 121 V HN 0.656 nan 8.190 nan 0.000 0.448 122 T N -1.042 113.565 114.554 0.088 0.000 2.899 122 T HA 0.612 4.961 4.350 -0.001 0.000 0.284 122 T C -2.567 171.998 174.700 -0.223 0.000 1.004 122 T CA -1.865 60.134 62.100 -0.167 0.000 1.043 122 T CB 1.412 70.206 68.868 -0.123 0.000 1.013 122 T HN 0.208 nan 8.240 nan 0.000 0.518 123 P HA 0.235 nan 4.420 nan 0.000 0.271 123 P C -2.533 174.581 177.300 -0.310 0.000 1.244 123 P CA -1.229 61.655 63.100 -0.360 0.000 0.793 123 P CB -0.660 30.846 31.700 -0.323 0.000 0.984 124 P HA 0.017 nan 4.420 nan 0.000 0.271 124 P C 0.549 177.636 177.300 -0.355 0.000 1.216 124 P CA 0.048 62.886 63.100 -0.436 0.000 0.771 124 P CB 0.258 31.582 31.700 -0.628 0.000 0.864 125 K N 1.291 121.591 120.400 -0.166 0.000 2.519 125 K HA -0.080 4.240 4.320 -0.001 0.000 0.196 125 K C -0.002 176.564 176.600 -0.057 0.000 1.041 125 K CA 1.018 57.255 56.287 -0.084 0.000 0.954 125 K CB -0.053 32.434 32.500 -0.023 0.000 0.774 125 K HN 0.290 nan 8.250 nan 0.000 0.480 126 D N -0.788 119.545 120.400 -0.111 0.000 2.548 126 D HA 0.066 4.705 4.640 -0.001 0.000 0.214 126 D C -0.496 175.775 176.300 -0.048 0.000 1.345 126 D CA -0.605 53.388 54.000 -0.011 0.000 0.945 126 D CB 0.382 41.214 40.800 0.052 0.000 1.499 126 D HN -0.022 nan 8.370 nan 0.000 0.579 127 Y N 2.038 122.397 120.300 0.097 0.000 2.352 127 Y HA -0.080 4.470 4.550 -0.001 0.000 0.292 127 Y C 2.179 178.180 175.900 0.169 0.000 1.136 127 Y CA 0.828 59.012 58.100 0.139 0.000 1.227 127 Y CB 0.130 38.641 38.460 0.086 0.000 0.991 127 Y HN 0.396 nan 8.280 nan 0.000 0.545 128 N N 0.258 119.105 118.700 0.245 0.000 2.142 128 N HA -0.150 4.589 4.740 -0.001 0.000 0.186 128 N C 1.635 177.242 175.510 0.163 0.000 1.023 128 N CA 1.232 54.388 53.050 0.176 0.000 0.852 128 N CB -0.239 38.327 38.487 0.132 0.000 0.998 128 N HN 0.378 nan 8.380 nan 0.000 0.424 129 K N 0.187 120.684 120.400 0.162 0.000 2.057 129 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 129 K C 1.946 178.645 176.600 0.165 0.000 1.049 129 K CA 0.701 57.095 56.287 0.178 0.000 0.931 129 K CB -0.176 32.424 32.500 0.168 0.000 0.714 129 K HN 0.388 nan 8.250 nan 0.000 0.440 130 W N 2.567 123.841 121.300 -0.044 0.000 2.353 130 W HA -0.212 4.448 4.660 -0.001 0.000 0.319 130 W C 1.974 178.471 176.519 -0.036 0.000 1.207 130 W CA 1.308 58.608 57.345 -0.075 0.000 1.291 130 W CB -0.352 29.037 29.460 -0.118 0.000 1.159 130 W HN 0.038 nan 8.180 nan 0.000 0.478 131 R N 0.656 121.215 120.500 0.098 0.000 2.134 131 R HA -0.238 4.101 4.340 -0.001 0.000 0.248 131 R C 1.700 177.911 176.300 -0.149 0.000 1.143 131 R CA 2.545 58.616 56.100 -0.049 0.000 0.957 131 R CB -0.768 29.576 30.300 0.073 0.000 0.867 131 R HN 0.102 nan 8.270 nan 0.000 0.441 132 D N 0.592 120.966 120.400 -0.043 0.000 2.178 132 D HA -0.153 4.487 4.640 -0.001 0.000 0.202 132 D C 1.942 178.144 176.300 -0.164 0.000 0.974 132 D CA 0.587 54.568 54.000 -0.033 0.000 0.841 132 D CB -0.189 40.685 40.800 0.124 0.000 0.953 132 D HN 0.291 nan 8.370 nan 0.000 0.478 133 L N 0.602 121.721 121.223 -0.173 0.000 1.990 133 L HA -0.204 4.135 4.340 -0.001 0.000 0.213 133 L C 2.209 178.783 176.870 -0.495 0.000 1.072 133 L CA 1.058 55.702 54.840 -0.327 0.000 0.755 133 L CB -0.113 41.722 42.059 -0.374 0.000 0.889 133 L HN 0.004 nan 8.230 nan 0.000 0.432 134 I N -0.842 119.353 120.570 -0.624 0.000 2.113 134 I HA -0.243 3.927 4.170 -0.001 0.000 0.238 134 I C 2.644 178.505 176.117 -0.426 0.000 1.070 134 I CA 1.204 62.090 61.300 -0.690 0.000 1.332 134 I CB -1.328 36.164 38.000 -0.846 0.000 1.044 134 I HN 0.093 nan 8.210 nan 0.000 0.402 135 V N 1.625 121.338 119.914 -0.336 0.000 2.317 135 V HA -0.332 3.787 4.120 -0.001 0.000 0.251 135 V C 2.855 178.803 176.094 -0.245 0.000 1.065 135 V CA 2.098 64.255 62.300 -0.238 0.000 1.049 135 V CB -1.260 30.463 31.823 -0.167 0.000 0.651 135 V HN 0.498 nan 8.190 nan 0.000 0.450 136 A N -0.547 122.071 122.820 -0.338 0.000 1.858 136 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 136 A C 2.410 179.845 177.584 -0.250 0.000 1.190 136 A CA 2.150 53.965 52.037 -0.370 0.000 0.617 136 A CB -0.754 17.691 19.000 -0.925 0.000 0.827 136 A HN 0.317 nan 8.150 nan 0.000 0.443 137 V N -0.330 119.435 119.914 -0.247 0.000 2.255 137 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 137 V C 2.613 178.407 176.094 -0.500 0.000 1.051 137 V CA 2.146 64.292 62.300 -0.257 0.000 1.018 137 V CB -0.754 31.009 31.823 -0.101 0.000 0.641 137 V HN 0.373 nan 8.190 nan 0.000 0.445 138 V N -0.357 119.422 119.914 -0.226 0.000 2.407 138 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 138 V C 2.515 178.556 176.094 -0.089 0.000 1.055 138 V CA 2.307 64.574 62.300 -0.054 0.000 1.049 138 V CB -0.621 31.145 31.823 -0.094 0.000 0.662 138 V HN 0.539 nan 8.190 nan 0.000 0.455 139 S N -1.251 114.356 115.700 -0.154 0.000 2.387 139 S HA -0.191 4.279 4.470 -0.001 0.000 0.226 139 S C 1.948 176.451 174.600 -0.161 0.000 1.026 139 S CA 1.466 59.588 58.200 -0.130 0.000 0.972 139 S CB -0.378 62.751 63.200 -0.119 0.000 0.814 139 S HN 0.805 nan 8.310 nan 0.000 0.477 140 H N 1.241 120.081 119.070 -0.384 0.000 2.321 140 H HA -0.018 4.538 4.556 -0.001 0.000 0.300 140 H C 1.654 176.840 175.328 -0.237 0.000 1.087 140 H CA 1.779 57.493 56.048 -0.556 0.000 1.319 140 H CB -0.618 28.323 29.762 -1.370 0.000 1.379 140 H HN 0.472 nan 8.280 nan 0.000 0.501 141 F N -0.157 119.667 119.950 -0.210 0.000 2.120 141 F HA -0.208 4.318 4.527 -0.001 0.000 0.300 141 F C 2.551 178.256 175.800 -0.158 0.000 1.095 141 F CA 0.826 58.804 58.000 -0.036 0.000 1.249 141 F CB -0.252 38.861 39.000 0.189 0.000 0.995 141 F HN 0.169 nan 8.300 nan 0.000 0.480 142 I N 0.204 120.780 120.570 0.009 0.000 2.226 142 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 142 I C 2.179 178.217 176.117 -0.132 0.000 1.100 142 I CA 1.470 62.725 61.300 -0.075 0.000 1.374 142 I CB -0.469 37.489 38.000 -0.070 0.000 1.057 142 I HN 0.151 nan 8.210 nan 0.000 0.413 143 E N 0.312 120.397 120.200 -0.191 0.000 2.085 143 E HA -0.278 4.072 4.350 -0.001 0.000 0.194 143 E C 2.297 178.723 176.600 -0.291 0.000 0.994 143 E CA 1.258 57.532 56.400 -0.210 0.000 0.801 143 E CB -0.111 29.471 29.700 -0.197 0.000 0.743 143 E HN 0.328 nan 8.360 nan 0.000 0.453 144 R N -0.535 119.668 120.500 -0.495 0.000 2.075 144 R HA -0.082 4.258 4.340 -0.001 0.000 0.226 144 R C 1.154 177.040 176.300 -0.689 0.000 1.114 144 R CA 1.271 56.931 56.100 -0.734 0.000 0.972 144 R CB 0.126 29.674 30.300 -1.255 0.000 0.869 144 R HN 0.238 nan 8.270 nan 0.000 0.437 145 Y N -0.916 119.316 120.300 -0.114 0.000 2.481 145 Y HA 0.369 4.919 4.550 -0.001 0.000 0.247 145 Y C 0.641 176.467 175.900 -0.123 0.000 1.151 145 Y CA -0.103 57.942 58.100 -0.091 0.000 1.238 145 Y CB 1.383 39.792 38.460 -0.085 0.000 1.179 145 Y HN 0.284 nan 8.280 nan 0.000 0.524 146 G N 1.088 109.863 108.800 -0.042 0.000 2.785 146 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.685 146 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.685 146 G C 0.228 175.077 174.900 -0.085 0.000 1.480 146 G CA -0.154 44.910 45.100 -0.059 0.000 0.915 146 G HN 0.195 nan 8.290 nan 0.000 0.576 147 I N 0.640 121.167 120.570 -0.072 0.000 2.286 147 I HA -0.024 4.146 4.170 -0.001 0.000 0.248 147 I C 2.350 178.420 176.117 -0.079 0.000 1.115 147 I CA 2.312 63.570 61.300 -0.070 0.000 1.392 147 I CB -0.171 37.811 38.000 -0.029 0.000 1.065 147 I HN 0.621 nan 8.210 nan 0.000 0.418 148 E N 0.085 120.247 120.200 -0.064 0.000 2.152 148 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 148 E C 2.021 178.575 176.600 -0.078 0.000 0.983 148 E CA 0.855 57.222 56.400 -0.055 0.000 0.818 148 E CB -0.186 29.491 29.700 -0.038 0.000 0.758 148 E HN 0.533 nan 8.360 nan 0.000 0.467 149 E N 0.800 120.936 120.200 -0.108 0.000 2.028 149 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 149 E C 2.046 178.389 176.600 -0.428 0.000 0.988 149 E CA 1.024 57.337 56.400 -0.145 0.000 0.799 149 E CB -0.281 29.373 29.700 -0.076 0.000 0.755 149 E HN 0.015 nan 8.360 nan 0.000 0.447 150 V N 0.954 120.490 119.914 -0.631 0.000 2.515 150 V HA -0.153 3.966 4.120 -0.001 0.000 0.250 150 V C 2.381 178.238 176.094 -0.395 0.000 1.058 150 V CA 1.861 63.508 62.300 -1.088 0.000 1.064 150 V CB -0.533 30.894 31.823 -0.659 0.000 0.675 150 V HN 0.216 nan 8.190 nan 0.000 0.461 151 R N 0.549 120.968 120.500 -0.134 0.000 2.193 151 R HA -0.131 4.209 4.340 -0.001 0.000 0.229 151 R C 2.240 178.605 176.300 0.110 0.000 1.110 151 R CA 1.718 57.850 56.100 0.055 0.000 0.988 151 R CB -0.428 29.898 30.300 0.042 0.000 0.871 151 R HN 0.750 nan 8.270 nan 0.000 0.458 152 T N -2.929 111.676 114.554 0.084 0.000 3.100 152 T HA 0.005 4.355 4.350 -0.001 0.000 0.253 152 T C 0.239 175.191 174.700 0.420 0.000 1.118 152 T CA -0.257 61.978 62.100 0.225 0.000 1.058 152 T CB 0.036 69.022 68.868 0.197 0.000 0.953 152 T HN 0.039 nan 8.240 nan 0.000 0.515 153 W N 1.273 122.588 121.300 0.025 0.000 2.253 153 W HA 0.705 5.364 4.660 -0.001 0.000 0.348 153 W C -0.227 176.067 176.519 -0.375 0.000 1.229 153 W CA -2.207 55.028 57.345 -0.183 0.000 1.335 153 W CB 0.171 29.375 29.460 -0.427 0.000 1.165 153 W HN 0.048 nan 8.180 nan 0.000 0.631 154 L N 1.585 122.476 121.223 -0.553 0.000 2.365 154 L HA 0.500 4.839 4.340 -0.001 0.000 0.273 154 L C -0.978 175.463 176.870 -0.715 0.000 1.000 154 L CA -0.659 53.758 54.840 -0.704 0.000 0.819 154 L CB 1.112 42.204 42.059 -1.611 0.000 1.284 154 L HN 0.060 nan 8.230 nan 0.000 0.418 155 F N 0.936 120.995 119.950 0.181 0.000 2.366 155 F HA 0.388 4.915 4.527 -0.000 0.000 0.366 155 F C 0.415 176.565 175.800 0.583 0.000 1.096 155 F CA -0.551 57.632 58.000 0.305 0.000 1.060 155 F CB 1.238 40.485 39.000 0.411 0.000 1.282 155 F HN 0.444 nan 8.300 nan 0.000 0.450 156 E N 1.957 122.597 120.200 0.734 0.000 2.313 156 E HA 0.455 4.804 4.350 -0.001 0.000 0.272 156 E C -1.014 175.973 176.600 0.645 0.000 1.038 156 E CA -0.508 56.355 56.400 0.772 0.000 0.863 156 E CB 1.461 31.573 29.700 0.687 0.000 1.060 156 E HN 0.335 nan 8.360 nan 0.000 0.402 157 V N 6.869 127.187 119.914 0.673 0.000 2.304 157 V HA 0.144 4.264 4.120 -0.001 0.000 0.269 157 V C 0.120 176.683 176.094 0.783 0.000 1.036 157 V CA -0.274 62.490 62.300 0.775 0.000 0.840 157 V CB -0.484 31.782 31.823 0.738 0.000 1.036 157 V HN 0.805 nan 8.190 nan 0.000 0.466 158 W N 3.953 125.524 121.300 0.451 0.000 3.206 158 W HA -0.259 4.401 4.660 -0.000 0.000 0.318 158 W C -0.316 176.285 176.519 0.136 0.000 0.206 158 W CA 0.939 58.449 57.345 0.275 0.000 0.459 158 W CB -0.285 29.301 29.460 0.209 0.000 2.523 158 W HN 0.735 nan 8.180 nan 0.000 0.418 159 N N 0.292 118.982 118.700 -0.017 0.000 2.648 159 N HA 0.463 5.202 4.740 -0.001 0.000 0.272 159 N C -0.472 174.951 175.510 -0.145 0.000 1.118 159 N CA 0.846 53.823 53.050 -0.121 0.000 0.973 159 N CB 1.077 39.491 38.487 -0.121 0.000 1.565 159 N HN 1.398 nan 8.380 nan 0.000 0.542 160 A N 3.467 126.068 122.820 -0.364 0.000 2.610 160 A HA -0.119 4.200 4.320 -0.001 0.000 0.299 160 A C -1.607 175.850 177.584 -0.212 0.000 1.487 160 A CA 0.624 52.407 52.037 -0.424 0.000 0.743 160 A CB -1.219 17.461 19.000 -0.533 0.000 1.070 160 A HN 0.681 nan 8.150 nan 0.000 0.439 161 P HA -0.128 nan 4.420 nan 0.000 0.229 161 P C 1.219 178.292 177.300 -0.378 0.000 1.160 161 P CA 1.188 64.102 63.100 -0.310 0.000 0.777 161 P CB -0.234 30.871 31.700 -0.991 0.000 0.814 162 N N 0.187 118.250 118.700 -1.063 0.000 2.512 162 N HA -0.064 4.676 4.740 -0.001 0.000 0.183 162 N C 0.452 175.773 175.510 -0.315 0.000 1.073 162 N CA 0.465 52.850 53.050 -1.109 0.000 0.911 162 N CB -0.689 36.793 38.487 -1.674 0.000 0.964 162 N HN 0.224 nan 8.380 nan 0.000 0.447 163 L N 0.726 121.870 121.223 -0.132 0.000 2.309 163 L HA 0.261 4.601 4.340 -0.001 0.000 0.282 163 L C 1.382 178.332 176.870 0.134 0.000 1.036 163 L CA -0.591 54.274 54.840 0.042 0.000 0.806 163 L CB 2.366 44.524 42.059 0.166 0.000 1.220 163 L HN -0.226 nan 8.230 nan 0.000 0.429 164 V N 2.873 122.822 119.914 0.058 0.000 2.759 164 V HA -0.202 3.918 4.120 -0.001 0.000 0.256 164 V C 1.925 177.988 176.094 -0.053 0.000 1.080 164 V CA 1.618 63.928 62.300 0.017 0.000 1.101 164 V CB -0.526 31.288 31.823 -0.015 0.000 0.698 164 V HN 0.787 nan 8.190 nan 0.000 0.477 165 N N -0.814 117.809 118.700 -0.128 0.000 2.409 165 N HA -0.043 4.696 4.740 -0.001 0.000 0.179 165 N C 1.385 176.516 175.510 -0.630 0.000 1.032 165 N CA 1.204 54.001 53.050 -0.422 0.000 0.898 165 N CB 0.002 38.111 38.487 -0.630 0.000 0.971 165 N HN 0.479 nan 8.380 nan 0.000 0.441 166 F N -1.328 118.581 119.950 -0.067 0.000 2.720 166 F HA 0.290 4.817 4.527 -0.001 0.000 0.301 166 F C 0.466 176.622 175.800 0.594 0.000 1.103 166 F CA -0.293 57.733 58.000 0.043 0.000 1.291 166 F CB 0.804 39.845 39.000 0.068 0.000 1.086 166 F HN 0.025 nan 8.300 nan 0.000 0.592 167 W N 1.949 123.433 121.300 0.306 0.000 3.326 167 W HA 0.241 4.901 4.660 -0.001 0.000 0.333 167 W C -1.000 175.564 176.519 0.075 0.000 1.108 167 W CA -1.325 56.171 57.345 0.251 0.000 1.245 167 W CB 1.013 30.609 29.460 0.226 0.000 1.331 167 W HN -0.449 nan 8.180 nan 0.000 0.464 168 K N 5.471 125.580 120.400 -0.484 0.000 2.466 168 K HA -0.115 4.205 4.320 -0.001 0.000 0.278 168 K C 0.413 176.785 176.600 -0.381 0.000 1.048 168 K CA 1.521 57.552 56.287 -0.426 0.000 1.088 168 K CB 0.361 32.561 32.500 -0.500 0.000 0.884 168 K HN 0.580 nan 8.250 nan 0.000 0.478 169 D N 2.442 122.734 120.400 -0.180 0.000 3.039 169 D HA -0.271 4.368 4.640 -0.001 0.000 0.222 169 D C 0.186 176.484 176.300 -0.003 0.000 1.179 169 D CA 1.122 55.064 54.000 -0.096 0.000 0.880 169 D CB -1.427 39.303 40.800 -0.115 0.000 1.115 169 D HN 0.860 nan 8.370 nan 0.000 0.416 170 A N -0.340 122.520 122.820 0.067 0.000 2.704 170 A HA -0.319 4.001 4.320 -0.001 0.000 0.299 170 A C 0.451 178.283 177.584 0.413 0.000 1.507 170 A CA 1.096 53.305 52.037 0.287 0.000 0.776 170 A CB -1.611 17.515 19.000 0.211 0.000 1.027 170 A HN 0.456 nan 8.150 nan 0.000 0.475 171 N N 0.008 118.862 118.700 0.256 0.000 2.400 171 N HA 0.090 4.829 4.740 -0.001 0.000 0.267 171 N C 1.087 176.791 175.510 0.322 0.000 1.208 171 N CA 0.689 53.844 53.050 0.175 0.000 0.951 171 N CB 0.658 39.129 38.487 -0.026 0.000 1.227 171 N HN 0.656 nan 8.380 nan 0.000 0.488 172 K N 2.846 123.201 120.400 -0.076 0.000 2.063 172 K HA -0.229 4.090 4.320 -0.001 0.000 0.208 172 K C 1.536 177.649 176.600 -0.812 0.000 1.048 172 K CA 1.533 57.303 56.287 -0.863 0.000 0.928 172 K CB 0.166 31.917 32.500 -1.248 0.000 0.713 172 K HN 0.388 nan 8.250 nan 0.000 0.442 173 Q N 0.613 120.158 119.800 -0.426 0.000 2.049 173 Q HA -0.127 4.213 4.340 -0.001 0.000 0.198 173 Q C 1.716 177.646 176.000 -0.116 0.000 0.971 173 Q CA 1.905 57.529 55.803 -0.300 0.000 0.833 173 Q CB -0.013 28.640 28.738 -0.143 0.000 0.896 173 Q HN 0.375 nan 8.270 nan 0.000 0.434 174 E N -1.345 118.878 120.200 0.038 0.000 2.208 174 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 174 E C 1.582 178.394 176.600 0.354 0.000 0.988 174 E CA 0.781 57.287 56.400 0.177 0.000 0.828 174 E CB -0.319 29.487 29.700 0.176 0.000 0.763 174 E HN 0.495 nan 8.360 nan 0.000 0.478 175 Y N 0.058 120.535 120.300 0.294 0.000 2.163 175 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 175 Y C 1.562 177.515 175.900 0.089 0.000 1.136 175 Y CA 1.767 59.843 58.100 -0.041 0.000 1.147 175 Y CB -0.477 37.915 38.460 -0.114 0.000 0.987 175 Y HN 0.106 nan 8.280 nan 0.000 0.509 176 F N 0.503 120.226 119.950 -0.378 0.000 2.216 176 F HA -0.225 4.302 4.527 -0.001 0.000 0.300 176 F C 2.506 177.986 175.800 -0.533 0.000 1.085 176 F CA 1.151 58.716 58.000 -0.724 0.000 1.326 176 F CB -0.162 38.049 39.000 -1.315 0.000 1.027 176 F HN 0.095 nan 8.300 nan 0.000 0.497 177 K N 1.178 121.504 120.400 -0.124 0.000 2.031 177 K HA -0.191 4.128 4.320 -0.001 0.000 0.205 177 K C 2.058 178.573 176.600 -0.142 0.000 1.049 177 K CA 0.946 57.162 56.287 -0.118 0.000 0.939 177 K CB -0.290 32.046 32.500 -0.273 0.000 0.717 177 K HN 0.198 nan 8.250 nan 0.000 0.438 178 L N 0.649 121.801 121.223 -0.120 0.000 2.079 178 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 178 L C 2.265 179.077 176.870 -0.097 0.000 1.081 178 L CA 1.582 56.377 54.840 -0.074 0.000 0.752 178 L CB -0.530 41.355 42.059 -0.291 0.000 0.896 178 L HN 0.312 nan 8.230 nan 0.000 0.433 179 Y N 0.388 120.473 120.300 -0.359 0.000 2.145 179 Y HA -0.274 4.275 4.550 -0.001 0.000 0.286 179 Y C 2.585 178.516 175.900 0.051 0.000 1.145 179 Y CA 2.201 60.192 58.100 -0.181 0.000 1.148 179 Y CB -0.212 38.147 38.460 -0.169 0.000 0.981 179 Y HN 0.425 nan 8.280 nan 0.000 0.507 180 E N -0.733 119.506 120.200 0.065 0.000 2.106 180 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 180 E C 2.067 178.648 176.600 -0.032 0.000 0.984 180 E CA 1.431 57.875 56.400 0.073 0.000 0.806 180 E CB -0.121 29.749 29.700 0.284 0.000 0.750 180 E HN 0.367 nan 8.360 nan 0.000 0.458 181 V N 0.674 120.602 119.914 0.023 0.000 2.358 181 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 181 V C 2.301 178.426 176.094 0.052 0.000 1.047 181 V CA 2.103 64.455 62.300 0.087 0.000 1.035 181 V CB -0.587 31.386 31.823 0.251 0.000 0.658 181 V HN 0.370 nan 8.190 nan 0.000 0.452 182 T N 0.396 114.981 114.554 0.052 0.000 2.737 182 T HA -0.083 4.267 4.350 -0.001 0.000 0.265 182 T C 2.077 176.669 174.700 -0.180 0.000 1.038 182 T CA 1.526 63.611 62.100 -0.024 0.000 1.144 182 T CB -0.377 68.568 68.868 0.130 0.000 0.866 182 T HN 0.542 nan 8.240 nan 0.000 0.434 183 A N 1.855 124.462 122.820 -0.354 0.000 1.873 183 A HA -0.065 4.255 4.320 -0.001 0.000 0.215 183 A C 2.401 179.874 177.584 -0.185 0.000 1.186 183 A CA 1.154 52.974 52.037 -0.362 0.000 0.616 183 A CB -0.453 18.141 19.000 -0.677 0.000 0.823 183 A HN 0.350 nan 8.150 nan 0.000 0.442 184 R N -0.529 119.880 120.500 -0.152 0.000 2.081 184 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 184 R C 2.512 178.752 176.300 -0.099 0.000 1.131 184 R CA 1.199 57.241 56.100 -0.097 0.000 0.960 184 R CB -0.515 29.746 30.300 -0.065 0.000 0.856 184 R HN 0.515 nan 8.270 nan 0.000 0.436 185 A N 0.787 123.540 122.820 -0.112 0.000 1.883 185 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 185 A C 2.387 179.873 177.584 -0.164 0.000 1.186 185 A CA 1.618 53.573 52.037 -0.137 0.000 0.624 185 A CB -0.646 18.245 19.000 -0.181 0.000 0.822 185 A HN 0.125 nan 8.150 nan 0.000 0.444 186 V N 0.278 120.084 119.914 -0.180 0.000 2.295 186 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 186 V C 2.517 178.518 176.094 -0.155 0.000 1.049 186 V CA 2.179 64.361 62.300 -0.197 0.000 1.024 186 V CB -0.553 31.166 31.823 -0.173 0.000 0.648 186 V HN 0.417 nan 8.190 nan 0.000 0.447 187 K N 0.740 121.072 120.400 -0.113 0.000 2.217 187 K HA -0.059 4.261 4.320 -0.001 0.000 0.202 187 K C 2.428 178.970 176.600 -0.097 0.000 1.051 187 K CA 1.523 57.755 56.287 -0.092 0.000 0.952 187 K CB -0.609 31.849 32.500 -0.070 0.000 0.736 187 K HN 0.681 nan 8.250 nan 0.000 0.453 188 S N 0.268 115.911 115.700 -0.096 0.000 2.423 188 S HA -0.071 4.398 4.470 -0.001 0.000 0.231 188 S C 2.122 176.669 174.600 -0.088 0.000 1.014 188 S CA 0.964 59.113 58.200 -0.084 0.000 0.965 188 S CB -0.451 62.703 63.200 -0.076 0.000 0.785 188 S HN -0.028 nan 8.310 nan 0.000 0.495 189 V N 1.233 121.083 119.914 -0.105 0.000 2.407 189 V HA 0.170 4.290 4.120 -0.001 0.000 0.245 189 V C 0.582 176.622 176.094 -0.088 0.000 1.041 189 V CA 1.439 63.679 62.300 -0.101 0.000 1.040 189 V CB -0.713 31.035 31.823 -0.123 0.000 0.671 189 V HN 0.619 nan 8.190 nan 0.000 0.455 190 D N -1.803 118.539 120.400 -0.097 0.000 2.871 190 D HA 0.267 4.907 4.640 -0.001 0.000 0.209 190 D C -2.363 173.863 176.300 -0.123 0.000 1.292 190 D CA -1.018 52.926 54.000 -0.093 0.000 0.869 190 D CB 2.201 42.976 40.800 -0.042 0.000 1.663 190 D HN -0.112 nan 8.370 nan 0.000 0.557 191 P HA -0.117 nan 4.420 nan 0.000 0.226 191 P C 0.726 177.896 177.300 -0.217 0.000 1.153 191 P CA 0.908 63.875 63.100 -0.223 0.000 0.777 191 P CB 0.138 31.679 31.700 -0.266 0.000 0.794 192 H N -0.553 118.532 119.070 0.025 0.000 2.502 192 H HA 0.136 4.691 4.556 -0.000 0.000 0.283 192 H C 1.133 176.513 175.328 0.088 0.000 1.015 192 H CA 0.051 56.130 56.048 0.052 0.000 1.298 192 H CB -0.483 29.305 29.762 0.044 0.000 1.411 192 H HN 0.178 nan 8.280 nan 0.000 0.556 193 L N 2.284 123.600 121.223 0.155 0.000 2.525 193 L HA -0.054 4.286 4.340 -0.001 0.000 0.278 193 L C 0.351 177.369 176.870 0.247 0.000 1.218 193 L CA 0.544 55.497 54.840 0.189 0.000 0.878 193 L CB 0.294 42.355 42.059 0.004 0.000 1.127 193 L HN 0.054 nan 8.230 nan 0.000 0.492 194 Q N 2.784 122.835 119.800 0.418 0.000 2.430 194 Q HA 0.384 4.723 4.340 -0.001 0.000 0.245 194 Q C -0.588 175.803 176.000 0.652 0.000 1.021 194 Q CA -0.258 55.816 55.803 0.452 0.000 0.867 194 Q CB 2.175 31.151 28.738 0.396 0.000 1.210 194 Q HN 0.473 nan 8.270 nan 0.000 0.487 195 V N 2.017 122.209 119.914 0.463 0.000 2.630 195 V HA 0.968 5.087 4.120 -0.001 0.000 0.305 195 V C -0.125 176.031 176.094 0.103 0.000 1.046 195 V CA -0.115 62.449 62.300 0.440 0.000 0.934 195 V CB 1.610 33.578 31.823 0.242 0.000 1.003 195 V HN 0.789 nan 8.190 nan 0.000 0.451 196 G N 2.607 111.347 108.800 -0.100 0.000 2.600 196 G HA2 0.818 4.778 3.960 -0.001 0.000 0.293 196 G HA3 0.818 4.778 3.960 -0.001 0.000 0.293 196 G C -0.562 174.288 174.900 -0.084 0.000 1.408 196 G CA -0.053 44.545 45.100 -0.838 0.000 0.782 196 G HN 1.486 nan 8.290 nan 0.000 0.482 197 G N -1.561 107.066 108.800 -0.289 0.000 2.494 197 G HA2 0.653 4.613 3.960 -0.001 0.000 0.308 197 G HA3 0.653 4.613 3.960 -0.001 0.000 0.308 197 G C -2.747 171.750 174.900 -0.672 0.000 1.263 197 G CA -0.032 44.854 45.100 -0.356 0.000 0.840 197 G HN 0.494 nan 8.290 nan 0.000 0.479 198 P HA 0.297 nan 4.420 nan 0.000 0.257 198 P C 0.834 177.890 177.300 -0.407 0.000 1.325 198 P CA 1.094 63.800 63.100 -0.655 0.000 0.850 198 P CB 0.846 32.240 31.700 -0.511 0.000 1.324 199 A N 0.312 122.959 122.820 -0.288 0.000 2.860 199 A HA -0.210 4.109 4.320 -0.001 0.000 0.267 199 A C 0.608 177.795 177.584 -0.661 0.000 1.421 199 A CA 0.700 52.524 52.037 -0.355 0.000 0.831 199 A CB -2.699 16.195 19.000 -0.177 0.000 1.041 199 A HN 0.529 nan 8.150 nan 0.000 0.623 200 I N -2.932 117.297 120.570 -0.567 0.000 2.696 200 I HA 0.460 4.630 4.170 -0.001 0.000 0.284 200 I C 1.103 176.864 176.117 -0.594 0.000 1.129 200 I CA -0.690 60.241 61.300 -0.615 0.000 1.410 200 I CB 0.738 38.424 38.000 -0.524 0.000 1.399 200 I HN 0.350 nan 8.210 nan 0.000 0.579 201 C N 4.415 123.428 119.300 -0.478 0.000 2.553 201 C HA 0.541 5.000 4.460 -0.001 0.000 0.345 201 C C 1.411 176.322 174.990 -0.132 0.000 1.369 201 C CA 0.315 59.211 59.018 -0.203 0.000 2.447 201 C CB 0.660 28.332 27.740 -0.114 0.000 2.358 201 C HN 1.047 nan 8.230 nan 0.000 0.676 202 G N -0.162 108.639 108.800 0.003 0.000 2.716 202 G HA2 0.426 4.385 3.960 -0.001 0.000 0.251 202 G HA3 0.426 4.385 3.960 -0.001 0.000 0.251 202 G C 0.992 175.884 174.900 -0.015 0.000 1.224 202 G CA 0.536 45.649 45.100 0.022 0.000 0.891 202 G HN 2.056 nan 8.290 nan 0.000 0.561 203 G N -1.922 106.885 108.800 0.012 0.000 2.175 203 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.244 203 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.244 203 G C 0.502 175.412 174.900 0.016 0.000 0.982 203 G CA 0.783 45.892 45.100 0.014 0.000 0.641 203 G HN 1.607 nan 8.290 nan 0.000 0.527 204 S N -0.106 115.600 115.700 0.011 0.000 2.589 204 S HA 0.240 4.710 4.470 -0.001 0.000 0.210 204 S C 0.443 175.129 174.600 0.142 0.000 0.803 204 S CA 0.023 58.266 58.200 0.072 0.000 1.061 204 S CB 0.076 63.226 63.200 -0.083 0.000 1.637 204 S HN 0.251 nan 8.310 nan 0.000 0.462 205 D N 1.972 122.445 120.400 0.121 0.000 2.371 205 D HA -0.082 4.557 4.640 -0.001 0.000 0.221 205 D C 2.085 178.501 176.300 0.193 0.000 0.986 205 D CA 0.443 54.526 54.000 0.137 0.000 0.899 205 D CB 0.222 41.077 40.800 0.092 0.000 0.902 205 D HN 0.697 nan 8.370 nan 0.000 0.530 206 E N 0.005 120.334 120.200 0.215 0.000 2.265 206 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 206 E C 1.651 178.413 176.600 0.271 0.000 0.996 206 E CA 0.529 57.049 56.400 0.200 0.000 0.832 206 E CB -0.747 29.041 29.700 0.147 0.000 0.756 206 E HN 0.351 nan 8.360 nan 0.000 0.491 207 W N 1.296 122.660 121.300 0.105 0.000 2.363 207 W HA 0.044 4.704 4.660 -0.000 0.000 0.296 207 W C 2.385 179.053 176.519 0.248 0.000 1.212 207 W CA 0.860 58.305 57.345 0.167 0.000 1.260 207 W CB -0.438 29.055 29.460 0.055 0.000 1.131 207 W HN 0.021 nan 8.180 nan 0.000 0.530 208 I N -0.679 120.122 120.570 0.385 0.000 2.202 208 I HA -0.314 3.856 4.170 -0.001 0.000 0.242 208 I C 2.344 178.651 176.117 0.318 0.000 1.091 208 I CA 1.686 63.177 61.300 0.318 0.000 1.368 208 I CB -0.939 37.178 38.000 0.195 0.000 1.058 208 I HN -0.155 nan 8.210 nan 0.000 0.410 209 T N 0.190 114.889 114.554 0.243 0.000 2.684 209 T HA -0.207 4.142 4.350 -0.001 0.000 0.267 209 T C 1.476 176.311 174.700 0.226 0.000 1.036 209 T CA 1.789 64.007 62.100 0.197 0.000 1.148 209 T CB -0.345 68.605 68.868 0.138 0.000 0.863 209 T HN 0.314 nan 8.240 nan 0.000 0.436 210 D N 0.267 120.826 120.400 0.266 0.000 2.219 210 D HA -0.008 4.632 4.640 -0.001 0.000 0.205 210 D C 1.643 178.128 176.300 0.308 0.000 0.970 210 D CA 0.485 54.679 54.000 0.325 0.000 0.851 210 D CB -0.386 40.610 40.800 0.327 0.000 0.943 210 D HN 0.369 nan 8.370 nan 0.000 0.488 211 F N 1.167 121.176 119.950 0.098 0.000 2.163 211 F HA -0.007 4.520 4.527 -0.000 0.000 0.297 211 F C 1.923 177.589 175.800 -0.224 0.000 1.094 211 F CA 0.976 58.743 58.000 -0.389 0.000 1.290 211 F CB -0.219 38.730 39.000 -0.086 0.000 1.017 211 F HN -0.143 nan 8.300 nan 0.000 0.483 212 L N -0.724 120.434 121.223 -0.108 0.000 2.240 212 L HA -0.157 4.183 4.340 -0.001 0.000 0.211 212 L C 2.557 179.486 176.870 0.099 0.000 1.106 212 L CA 1.013 55.801 54.840 -0.087 0.000 0.793 212 L CB -0.917 41.231 42.059 0.149 0.000 0.927 212 L HN 0.294 nan 8.230 nan 0.000 0.446 213 H N -0.450 118.636 119.070 0.026 0.000 2.403 213 H HA -0.181 4.375 4.556 -0.001 0.000 0.298 213 H C 2.163 177.493 175.328 0.004 0.000 1.059 213 H CA 1.410 57.480 56.048 0.037 0.000 1.363 213 H CB 0.225 30.026 29.762 0.064 0.000 1.410 213 H HN 0.288 nan 8.280 nan 0.000 0.528 214 F N 0.941 120.791 119.950 -0.166 0.000 2.134 214 F HA -0.217 4.309 4.527 -0.000 0.000 0.299 214 F C 2.486 178.105 175.800 -0.302 0.000 1.097 214 F CA 1.483 59.316 58.000 -0.280 0.000 1.264 214 F CB -0.704 37.925 39.000 -0.619 0.000 1.001 214 F HN 0.157 nan 8.300 nan 0.000 0.479 215 C N 0.352 119.458 119.300 -0.323 0.000 2.457 215 C HA 0.061 4.521 4.460 -0.001 0.000 0.278 215 C C 3.129 178.092 174.990 -0.045 0.000 1.309 215 C CA 0.928 59.759 59.018 -0.311 0.000 1.735 215 C CB -1.720 25.695 27.740 -0.541 0.000 1.992 215 C HN 0.639 nan 8.230 nan 0.000 0.493 216 A N 0.366 123.239 122.820 0.087 0.000 1.872 216 A HA -0.174 4.146 4.320 -0.001 0.000 0.214 216 A C 2.094 179.545 177.584 -0.222 0.000 1.187 216 A CA 1.655 53.655 52.037 -0.062 0.000 0.614 216 A CB -0.653 18.195 19.000 -0.253 0.000 0.826 216 A HN 0.652 nan 8.150 nan 0.000 0.442 217 E N -0.248 119.748 120.200 -0.340 0.000 2.058 217 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 217 E C 1.732 178.156 176.600 -0.293 0.000 0.997 217 E CA 1.202 57.397 56.400 -0.342 0.000 0.801 217 E CB -0.041 29.428 29.700 -0.385 0.000 0.746 217 E HN 0.533 nan 8.360 nan 0.000 0.450 218 R N -0.312 119.949 120.500 -0.398 0.000 2.427 218 R HA 0.238 4.578 4.340 -0.001 0.000 0.262 218 R C -0.166 175.969 176.300 -0.274 0.000 0.943 218 R CA -0.145 55.725 56.100 -0.384 0.000 1.081 218 R CB 0.341 30.260 30.300 -0.635 0.000 1.166 218 R HN 0.082 nan 8.270 nan 0.000 0.534 219 R N 0.535 120.916 120.500 -0.199 0.000 3.264 219 R HA -0.127 4.213 4.340 -0.001 0.000 0.251 219 R C -0.779 175.465 176.300 -0.094 0.000 0.971 219 R CA 0.424 56.465 56.100 -0.097 0.000 0.658 219 R CB -1.934 28.317 30.300 -0.082 0.000 1.095 219 R HN 0.001 nan 8.270 nan 0.000 0.443 220 V N 1.724 121.560 119.914 -0.129 0.000 2.432 220 V HA 0.269 4.389 4.120 -0.001 0.000 0.275 220 V C -1.227 174.839 176.094 -0.046 0.000 1.043 220 V CA -1.605 60.644 62.300 -0.085 0.000 0.925 220 V CB 1.368 33.153 31.823 -0.062 0.000 0.985 220 V HN 0.113 nan 8.190 nan 0.000 0.466 221 P HA 0.242 nan 4.420 nan 0.000 0.271 221 P C -0.936 176.366 177.300 0.005 0.000 1.220 221 P CA 0.081 63.168 63.100 -0.021 0.000 0.768 221 P CB 1.088 32.782 31.700 -0.010 0.000 0.848 222 V N 2.876 122.701 119.914 -0.149 0.000 2.686 222 V HA 0.292 4.412 4.120 -0.001 0.000 0.306 222 V C 0.252 176.273 176.094 -0.122 0.000 1.065 222 V CA -0.375 61.828 62.300 -0.162 0.000 0.894 222 V CB 2.290 33.782 31.823 -0.551 0.000 1.004 222 V HN 0.433 nan 8.190 nan 0.000 0.424 223 D N 2.328 122.724 120.400 -0.005 0.000 2.479 223 D HA 0.258 4.897 4.640 -0.001 0.000 0.216 223 D C -0.191 176.275 176.300 0.277 0.000 1.110 223 D CA 0.822 54.914 54.000 0.153 0.000 0.841 223 D CB 1.367 42.333 40.800 0.276 0.000 1.040 223 D HN 0.553 nan 8.370 nan 0.000 0.505 224 F N -1.303 118.702 119.950 0.092 0.000 2.719 224 F HA 0.538 5.065 4.527 -0.000 0.000 0.309 224 F C -1.384 174.464 175.800 0.080 0.000 1.138 224 F CA -1.411 56.598 58.000 0.016 0.000 0.943 224 F CB 0.846 39.809 39.000 -0.062 0.000 1.304 224 F HN -0.401 nan 8.300 nan 0.000 0.445 225 V N 2.235 122.244 119.914 0.159 0.000 2.481 225 V HA 0.716 4.836 4.120 -0.001 0.000 0.286 225 V C -0.212 176.034 176.094 0.253 0.000 1.042 225 V CA -0.171 62.202 62.300 0.122 0.000 0.928 225 V CB 1.446 33.328 31.823 0.099 0.000 0.986 225 V HN 1.013 nan 8.190 nan 0.000 0.462 226 S N 5.425 121.239 115.700 0.190 0.000 2.542 226 S HA 0.887 5.357 4.470 -0.001 0.000 0.293 226 S C -0.779 173.824 174.600 0.006 0.000 1.089 226 S CA -0.903 57.423 58.200 0.210 0.000 0.961 226 S CB 2.675 66.120 63.200 0.407 0.000 1.062 226 S HN 0.759 nan 8.310 nan 0.000 0.483 227 R N 0.747 121.245 120.500 -0.003 0.000 2.663 227 R HA 0.318 4.658 4.340 -0.001 0.000 0.267 227 R C -1.593 174.739 176.300 0.054 0.000 1.038 227 R CA -0.430 55.627 56.100 -0.071 0.000 0.886 227 R CB 1.630 31.906 30.300 -0.040 0.000 1.249 227 R HN 1.025 nan 8.270 nan 0.000 0.463 228 H N 0.114 119.122 119.070 -0.103 0.000 2.525 228 H HA 0.710 5.266 4.556 -0.001 0.000 0.340 228 H C -0.557 174.753 175.328 -0.030 0.000 1.168 228 H CA -0.923 55.059 56.048 -0.111 0.000 1.247 228 H CB 2.057 31.747 29.762 -0.120 0.000 1.568 228 H HN 0.611 nan 8.280 nan 0.000 0.536 229 A N 2.486 125.334 122.820 0.047 0.000 2.402 229 A HA 0.555 4.875 4.320 -0.001 0.000 0.291 229 A C -1.840 175.648 177.584 -0.159 0.000 1.051 229 A CA -0.449 51.647 52.037 0.099 0.000 0.716 229 A CB 0.610 19.810 19.000 0.334 0.000 1.223 229 A HN 0.626 nan 8.150 nan 0.000 0.425 230 Y N -0.017 120.415 120.300 0.219 0.000 2.615 230 Y HA 0.555 5.105 4.550 -0.001 0.000 0.341 230 Y C 1.173 177.197 175.900 0.207 0.000 1.089 230 Y CA -0.017 58.221 58.100 0.231 0.000 1.049 230 Y CB 2.785 41.432 38.460 0.312 0.000 1.296 230 Y HN 0.653 nan 8.280 nan 0.000 0.470 231 T N -3.724 111.040 114.554 0.349 0.000 3.111 231 T HA 0.138 4.488 4.350 -0.001 0.000 0.284 231 T C -0.085 174.714 174.700 0.165 0.000 0.983 231 T CA -0.251 61.989 62.100 0.234 0.000 0.900 231 T CB -0.266 68.751 68.868 0.249 0.000 1.132 231 T HN 0.444 nan 8.240 nan 0.000 0.531 232 S N 1.628 117.419 115.700 0.152 0.000 2.523 232 S HA 0.481 4.951 4.470 -0.001 0.000 0.275 232 S C -0.000 174.658 174.600 0.096 0.000 1.281 232 S CA -0.910 57.295 58.200 0.008 0.000 1.050 232 S CB 1.256 64.316 63.200 -0.235 0.000 0.937 232 S HN 0.347 nan 8.310 nan 0.000 0.492 233 K N 1.410 121.851 120.400 0.070 0.000 2.132 233 K HA 0.508 4.828 4.320 -0.001 0.000 0.240 233 K C 0.692 177.360 176.600 0.114 0.000 1.036 233 K CA -0.254 56.100 56.287 0.111 0.000 0.888 233 K CB 0.259 32.799 32.500 0.067 0.000 1.071 233 K HN 0.828 nan 8.250 nan 0.000 0.502 234 A N 1.698 124.613 122.820 0.158 0.000 2.425 234 A HA 0.192 4.512 4.320 -0.001 0.000 0.242 234 A C -2.189 175.450 177.584 0.092 0.000 1.077 234 A CA -1.041 51.093 52.037 0.163 0.000 0.781 234 A CB -0.537 18.547 19.000 0.141 0.000 1.020 234 A HN 0.376 nan 8.150 nan 0.000 0.494 235 P HA 0.027 nan 4.420 nan 0.000 0.263 235 P C 0.259 177.553 177.300 -0.009 0.000 1.195 235 P CA 0.511 63.579 63.100 -0.052 0.000 0.762 235 P CB 0.222 31.703 31.700 -0.365 0.000 0.799 236 H N 2.925 121.981 119.070 -0.024 0.000 2.575 236 H HA 0.303 4.859 4.556 -0.001 0.000 0.267 236 H C 0.011 175.344 175.328 0.009 0.000 0.966 236 H CA 0.128 56.172 56.048 -0.008 0.000 1.165 236 H CB 0.680 30.442 29.762 0.001 0.000 1.433 236 H HN 0.276 nan 8.280 nan 0.000 0.544 237 K N 0.894 120.963 120.400 -0.551 0.000 2.571 237 K HA 0.343 4.663 4.320 -0.001 0.000 0.252 237 K C -1.549 174.980 176.600 -0.119 0.000 0.956 237 K CA -0.597 55.517 56.287 -0.287 0.000 0.822 237 K CB 2.249 34.575 32.500 -0.288 0.000 1.286 237 K HN 0.016 nan 8.250 nan 0.000 0.439 238 K N 1.756 122.115 120.400 -0.068 0.000 2.203 238 K HA 0.434 4.753 4.320 -0.001 0.000 0.251 238 K C -0.343 176.315 176.600 0.097 0.000 0.944 238 K CA -0.812 55.471 56.287 -0.008 0.000 0.829 238 K CB 2.009 34.461 32.500 -0.079 0.000 1.125 238 K HN 0.764 nan 8.250 nan 0.000 0.430 239 T N -2.060 112.566 114.554 0.121 0.000 2.807 239 T HA 0.292 4.642 4.350 -0.001 0.000 0.277 239 T C 1.039 175.775 174.700 0.060 0.000 1.006 239 T CA -0.858 61.303 62.100 0.102 0.000 1.006 239 T CB 0.266 69.165 68.868 0.052 0.000 1.274 239 T HN 0.546 nan 8.240 nan 0.000 0.569 240 F N 0.499 120.463 119.950 0.023 0.000 2.408 240 F HA 0.132 4.659 4.527 -0.001 0.000 0.300 240 F C 1.612 177.391 175.800 -0.034 0.000 1.090 240 F CA 1.253 59.257 58.000 0.007 0.000 1.427 240 F CB -0.496 38.502 39.000 -0.003 0.000 1.070 240 F HN 0.799 nan 8.300 nan 0.000 0.549 241 E N -1.551 118.174 120.200 -0.792 0.000 2.639 241 E HA 0.169 4.518 4.350 -0.001 0.000 0.225 241 E C -0.588 175.701 176.600 -0.518 0.000 0.921 241 E CA -0.360 55.598 56.400 -0.737 0.000 1.184 241 E CB -0.255 28.727 29.700 -1.198 0.000 1.160 241 E HN 0.511 nan 8.360 nan 0.000 0.547 242 Y N -0.004 120.132 120.300 -0.272 0.000 2.499 242 Y HA 0.456 5.006 4.550 -0.001 0.000 0.347 242 Y C -0.876 174.979 175.900 -0.074 0.000 0.987 242 Y CA -1.326 56.582 58.100 -0.321 0.000 1.044 242 Y CB 2.053 40.151 38.460 -0.604 0.000 1.245 242 Y HN -0.078 nan 8.280 nan 0.000 0.461 243 Y N 1.925 122.096 120.300 -0.216 0.000 2.328 243 Y HA 0.351 4.901 4.550 -0.001 0.000 0.336 243 Y C -1.021 174.685 175.900 -0.324 0.000 0.960 243 Y CA -1.115 56.870 58.100 -0.193 0.000 1.134 243 Y CB 1.358 39.752 38.460 -0.112 0.000 1.166 243 Y HN 0.515 nan 8.280 nan 0.000 0.464 244 Y N 2.712 123.000 120.300 -0.019 0.000 2.342 244 Y HA 0.397 4.946 4.550 -0.001 0.000 0.334 244 Y C -0.197 175.733 175.900 0.050 0.000 1.067 244 Y CA -0.622 57.444 58.100 -0.057 0.000 1.128 244 Y CB 1.525 39.904 38.460 -0.135 0.000 1.200 244 Y HN 0.451 nan 8.280 nan 0.000 0.464 245 Q N 1.955 121.924 119.800 0.282 0.000 2.345 245 Q HA 0.264 4.603 4.340 -0.001 0.000 0.275 245 Q C -1.071 174.967 176.000 0.065 0.000 1.063 245 Q CA -1.205 54.711 55.803 0.188 0.000 0.819 245 Q CB 2.751 31.464 28.738 -0.042 0.000 1.356 245 Q HN 0.532 nan 8.270 nan 0.000 0.418 246 E N 1.291 121.470 120.200 -0.036 0.000 2.376 246 E HA 0.473 4.822 4.350 -0.001 0.000 0.254 246 E C -0.816 175.756 176.600 -0.046 0.000 1.213 246 E CA -0.144 56.200 56.400 -0.092 0.000 0.945 246 E CB 0.786 30.393 29.700 -0.156 0.000 1.057 246 E HN 0.417 nan 8.360 nan 0.000 0.479 247 L N 1.093 122.301 121.223 -0.025 0.000 2.388 247 L HA 0.323 4.662 4.340 -0.001 0.000 0.264 247 L C 0.174 177.091 176.870 0.079 0.000 0.998 247 L CA -0.934 53.913 54.840 0.013 0.000 0.817 247 L CB 1.848 43.886 42.059 -0.034 0.000 1.338 247 L HN 0.229 nan 8.230 nan 0.000 0.414 248 E N 2.636 122.910 120.200 0.122 0.000 2.349 248 E HA 0.302 4.652 4.350 -0.001 0.000 0.265 248 E C -2.326 174.413 176.600 0.231 0.000 1.064 248 E CA -1.578 54.904 56.400 0.136 0.000 0.886 248 E CB 0.679 30.450 29.700 0.119 0.000 1.036 248 E HN 0.260 nan 8.360 nan 0.000 0.413 249 P HA 0.046 nan 4.420 nan 0.000 0.272 249 P C -1.999 175.279 177.300 -0.037 0.000 1.240 249 P CA -1.109 62.042 63.100 0.084 0.000 0.791 249 P CB 0.040 31.747 31.700 0.012 0.000 0.978 250 P HA -0.170 nan 4.420 nan 0.000 0.218 250 P C 1.403 178.561 177.300 -0.236 0.000 1.148 250 P CA 1.469 64.268 63.100 -0.501 0.000 0.822 250 P CB -0.030 31.231 31.700 -0.732 0.000 0.784 251 E N 0.001 120.103 120.200 -0.163 0.000 2.171 251 E HA -0.222 4.128 4.350 -0.001 0.000 0.197 251 E C 1.847 178.372 176.600 -0.125 0.000 0.997 251 E CA 1.036 57.362 56.400 -0.123 0.000 0.810 251 E CB -0.599 29.058 29.700 -0.071 0.000 0.738 251 E HN 0.354 nan 8.360 nan 0.000 0.467 252 D N 0.287 120.643 120.400 -0.075 0.000 2.144 252 D HA -0.167 4.473 4.640 -0.001 0.000 0.199 252 D C 2.016 178.265 176.300 -0.084 0.000 0.984 252 D CA 0.843 54.819 54.000 -0.040 0.000 0.834 252 D CB 0.015 40.834 40.800 0.033 0.000 0.955 252 D HN 0.191 nan 8.370 nan 0.000 0.465 253 M N -0.050 119.468 119.600 -0.136 0.000 2.156 253 M HA -0.089 4.391 4.480 -0.001 0.000 0.264 253 M C 2.251 178.155 176.300 -0.659 0.000 1.067 253 M CA 0.838 55.963 55.300 -0.291 0.000 1.131 253 M CB 0.111 32.554 32.600 -0.261 0.000 1.368 253 M HN -0.008 nan 8.290 nan 0.000 0.416 254 L N -0.274 120.591 121.223 -0.597 0.000 2.083 254 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 254 L C 2.313 178.903 176.870 -0.467 0.000 1.083 254 L CA 1.023 55.504 54.840 -0.599 0.000 0.752 254 L CB -0.727 41.146 42.059 -0.309 0.000 0.899 254 L HN 0.267 nan 8.230 nan 0.000 0.433 255 E N 0.200 120.215 120.200 -0.309 0.000 2.150 255 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 255 E C 2.199 178.712 176.600 -0.144 0.000 0.985 255 E CA 1.119 57.381 56.400 -0.229 0.000 0.814 255 E CB -0.003 29.617 29.700 -0.133 0.000 0.752 255 E HN 0.379 nan 8.360 nan 0.000 0.466 256 Q N -1.142 118.601 119.800 -0.095 0.000 2.084 256 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 256 Q C 1.721 177.816 176.000 0.158 0.000 0.978 256 Q CA 1.379 57.206 55.803 0.041 0.000 0.844 256 Q CB -0.163 28.628 28.738 0.087 0.000 0.898 256 Q HN 0.301 nan 8.270 nan 0.000 0.426 257 F N 0.882 120.741 119.950 -0.151 0.000 2.102 257 F HA -0.162 4.365 4.527 -0.001 0.000 0.298 257 F C 2.346 178.050 175.800 -0.159 0.000 1.105 257 F CA 1.388 59.307 58.000 -0.134 0.000 1.239 257 F CB -0.849 38.072 39.000 -0.131 0.000 0.991 257 F HN 0.033 nan 8.300 nan 0.000 0.474 258 K N -0.066 120.223 120.400 -0.185 0.000 2.057 258 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 258 K C 1.945 178.503 176.600 -0.070 0.000 1.049 258 K CA 1.983 58.101 56.287 -0.281 0.000 0.931 258 K CB -0.437 31.696 32.500 -0.612 0.000 0.714 258 K HN 0.116 nan 8.250 nan 0.000 0.440 259 T N 0.319 114.840 114.554 -0.054 0.000 2.684 259 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 259 T C 1.780 176.497 174.700 0.028 0.000 1.036 259 T CA 1.643 63.740 62.100 -0.006 0.000 1.148 259 T CB -0.214 68.654 68.868 0.001 0.000 0.863 259 T HN 0.032 nan 8.240 nan 0.000 0.436 260 V N 1.516 121.455 119.914 0.043 0.000 2.515 260 V HA -0.092 4.027 4.120 -0.001 0.000 0.250 260 V C 2.569 178.692 176.094 0.049 0.000 1.058 260 V CA 1.393 63.723 62.300 0.050 0.000 1.064 260 V CB -0.573 31.277 31.823 0.045 0.000 0.675 260 V HN 0.236 nan 8.190 nan 0.000 0.461 261 R N 1.408 121.940 120.500 0.052 0.000 2.081 261 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 261 R C 2.121 178.454 176.300 0.054 0.000 1.131 261 R CA 1.943 58.081 56.100 0.063 0.000 0.960 261 R CB -0.914 29.452 30.300 0.110 0.000 0.856 261 R HN 0.427 nan 8.270 nan 0.000 0.436 262 A N 0.455 123.304 122.820 0.048 0.000 1.898 262 A HA -0.040 4.279 4.320 -0.001 0.000 0.216 262 A C 2.269 179.879 177.584 0.043 0.000 1.181 262 A CA 1.304 53.365 52.037 0.040 0.000 0.620 262 A CB -0.593 18.425 19.000 0.030 0.000 0.819 262 A HN 0.347 nan 8.150 nan 0.000 0.442 263 L N -0.685 120.569 121.223 0.052 0.000 2.079 263 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 263 L C 2.443 179.358 176.870 0.076 0.000 1.081 263 L CA 1.414 56.294 54.840 0.067 0.000 0.752 263 L CB -0.540 41.568 42.059 0.082 0.000 0.896 263 L HN 0.397 nan 8.230 nan 0.000 0.433 264 I N -0.937 119.677 120.570 0.072 0.000 2.353 264 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 264 I C 2.708 178.855 176.117 0.050 0.000 1.119 264 I CA 0.870 62.217 61.300 0.078 0.000 1.417 264 I CB -0.265 37.777 38.000 0.070 0.000 1.078 264 I HN 0.179 nan 8.210 nan 0.000 0.421 265 R N 0.532 121.047 120.500 0.026 0.000 2.096 265 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 265 R C 1.707 178.005 176.300 -0.003 0.000 1.127 265 R CA 1.137 57.232 56.100 -0.008 0.000 0.968 265 R CB -0.416 29.882 30.300 -0.004 0.000 0.861 265 R HN 0.511 nan 8.270 nan 0.000 0.440 266 Q N 0.824 120.636 119.800 0.020 0.000 2.322 266 Q HA 0.036 4.375 4.340 -0.001 0.000 0.203 266 Q C 0.159 176.180 176.000 0.035 0.000 0.923 266 Q CA -0.089 55.727 55.803 0.022 0.000 0.949 266 Q CB 0.651 29.405 28.738 0.027 0.000 1.039 266 Q HN 0.205 nan 8.270 nan 0.000 0.496 267 S N -1.067 114.663 115.700 0.051 0.000 2.722 267 S HA 0.383 4.853 4.470 -0.001 0.000 0.292 267 S C -2.207 172.406 174.600 0.023 0.000 1.135 267 S CA -1.467 56.781 58.200 0.080 0.000 1.003 267 S CB 1.149 64.440 63.200 0.151 0.000 1.067 267 S HN -0.177 nan 8.310 nan 0.000 0.546 268 P HA 0.147 nan 4.420 nan 0.000 0.234 268 P C -0.517 176.489 177.300 -0.489 0.000 1.167 268 P CA 0.834 63.759 63.100 -0.293 0.000 0.763 268 P CB -0.259 31.161 31.700 -0.467 0.000 0.835 269 F N -0.246 119.704 119.950 -0.001 0.000 2.471 269 F HA 0.322 4.848 4.527 -0.001 0.000 0.318 269 F C -1.432 174.376 175.800 0.014 0.000 1.308 269 F CA -2.218 55.794 58.000 0.020 0.000 1.162 269 F CB 0.904 39.906 39.000 0.003 0.000 1.383 269 F HN -0.100 nan 8.300 nan 0.000 0.552 270 P HA -0.192 nan 4.420 nan 0.000 0.219 270 P C 0.977 178.184 177.300 -0.155 0.000 1.146 270 P CA 1.670 64.718 63.100 -0.086 0.000 0.808 270 P CB 0.114 31.673 31.700 -0.236 0.000 0.779 271 H N -1.107 118.024 119.070 0.103 0.000 2.539 271 H HA 0.216 4.771 4.556 -0.001 0.000 0.269 271 H C 0.925 176.305 175.328 0.087 0.000 0.980 271 H CA -0.194 55.904 56.048 0.084 0.000 1.152 271 H CB -0.001 29.807 29.762 0.076 0.000 1.407 271 H HN 0.184 nan 8.280 nan 0.000 0.564 272 L N 3.124 124.451 121.223 0.175 0.000 2.410 272 L HA 0.119 4.459 4.340 -0.001 0.000 0.273 272 L C -1.908 175.003 176.870 0.069 0.000 1.152 272 L CA -1.790 53.129 54.840 0.132 0.000 0.855 272 L CB 0.289 42.414 42.059 0.110 0.000 1.129 272 L HN -0.129 nan 8.230 nan 0.000 0.463 273 P HA 0.012 nan 4.420 nan 0.000 0.266 273 P C -0.815 176.368 177.300 -0.195 0.000 1.195 273 P CA -0.268 62.774 63.100 -0.096 0.000 0.768 273 P CB 0.565 32.175 31.700 -0.150 0.000 0.838 274 L N 4.945 126.037 121.223 -0.218 0.000 2.298 274 L HA 0.368 4.708 4.340 -0.001 0.000 0.284 274 L C -0.895 175.835 176.870 -0.233 0.000 1.013 274 L CA -0.296 54.435 54.840 -0.183 0.000 0.824 274 L CB 0.044 42.052 42.059 -0.085 0.000 1.221 274 L HN 0.354 nan 8.230 nan 0.000 0.418 275 H N 6.539 125.646 119.070 0.062 0.000 2.541 275 H HA 0.396 4.952 4.556 -0.001 0.000 0.316 275 H C -0.345 174.954 175.328 -0.049 0.000 1.043 275 H CA -0.985 55.064 56.048 0.001 0.000 1.232 275 H CB 1.461 31.269 29.762 0.077 0.000 1.406 275 H HN 0.416 nan 8.280 nan 0.000 0.469 276 I N 4.195 124.753 120.570 -0.019 0.000 2.311 276 I HA -0.045 4.124 4.170 -0.001 0.000 0.297 276 I C 1.559 177.676 176.117 0.000 0.000 1.131 276 I CA 0.075 61.336 61.300 -0.065 0.000 1.289 276 I CB -0.328 37.509 38.000 -0.273 0.000 1.446 276 I HN 0.578 nan 8.210 nan 0.000 0.524 277 T N 1.758 116.281 114.554 -0.052 0.000 3.088 277 T HA 0.150 4.500 4.350 -0.001 0.000 0.259 277 T C 0.622 175.143 174.700 -0.298 0.000 1.122 277 T CA 0.278 62.228 62.100 -0.251 0.000 1.095 277 T CB 0.240 68.880 68.868 -0.379 0.000 0.930 277 T HN 0.519 nan 8.240 nan 0.000 0.508 278 E N 0.421 120.407 120.200 -0.357 0.000 2.275 278 E HA 0.545 4.895 4.350 -0.001 0.000 0.270 278 E C -1.760 174.636 176.600 -0.338 0.000 0.882 278 E CA -1.195 54.864 56.400 -0.569 0.000 0.758 278 E CB 2.042 30.960 29.700 -1.304 0.000 1.195 278 E HN 0.571 nan 8.360 nan 0.000 0.419 279 Y N 1.481 121.532 120.300 -0.415 0.000 2.513 279 Y HA 0.693 5.242 4.550 -0.001 0.000 0.340 279 Y C -1.209 174.444 175.900 -0.411 0.000 1.055 279 Y CA -0.634 57.180 58.100 -0.478 0.000 1.020 279 Y CB 1.620 40.089 38.460 0.015 0.000 1.301 279 Y HN 0.563 nan 8.280 nan 0.000 0.453 280 N N -0.264 118.152 118.700 -0.473 0.000 3.364 280 N HA 0.302 5.042 4.740 -0.001 0.000 0.294 280 N C 0.275 175.901 175.510 0.193 0.000 1.562 280 N CA -0.169 52.797 53.050 -0.140 0.000 0.862 280 N CB 1.552 40.027 38.487 -0.020 0.000 1.691 280 N HN 0.852 nan 8.380 nan 0.000 0.572 281 T N -1.448 113.189 114.554 0.138 0.000 2.590 281 T HA -0.016 4.333 4.350 -0.001 0.000 0.257 281 T C 1.097 175.894 174.700 0.163 0.000 1.080 281 T CA 0.848 62.908 62.100 -0.068 0.000 1.180 281 T CB -0.618 68.014 68.868 -0.394 0.000 0.865 281 T HN 0.297 nan 8.240 nan 0.000 0.403 282 S N 0.787 116.568 115.700 0.134 0.000 2.616 282 S HA 0.392 4.862 4.470 -0.001 0.000 0.277 282 S C 0.408 175.185 174.600 0.294 0.000 1.234 282 S CA -0.857 57.344 58.200 0.002 0.000 1.028 282 S CB 0.666 63.683 63.200 -0.306 0.000 0.988 282 S HN 0.573 nan 8.310 nan 0.000 0.522 283 Y N 1.943 122.241 120.300 -0.003 0.000 2.458 283 Y HA 0.447 4.996 4.550 -0.001 0.000 0.256 283 Y C 0.774 176.801 175.900 0.212 0.000 1.159 283 Y CA -0.564 57.285 58.100 -0.417 0.000 1.261 283 Y CB -0.812 37.063 38.460 -0.976 0.000 1.119 283 Y HN 0.457 nan 8.280 nan 0.000 0.524 284 S N 3.778 119.617 115.700 0.232 0.000 2.480 284 S HA 0.331 4.801 4.470 -0.001 0.000 0.286 284 S C -1.852 172.508 174.600 -0.401 0.000 1.180 284 S CA -1.674 56.569 58.200 0.072 0.000 1.075 284 S CB 1.152 64.307 63.200 -0.076 0.000 0.996 284 S HN 0.134 nan 8.310 nan 0.000 0.487 285 P HA 0.117 nan 4.420 nan 0.000 0.252 285 P C 0.452 177.360 177.300 -0.654 0.000 1.265 285 P CA 0.358 62.716 63.100 -1.237 0.000 0.775 285 P CB -0.666 30.667 31.700 -0.612 0.000 1.128 286 I N -4.789 115.515 120.570 -0.444 0.000 3.621 286 I HA 0.412 4.582 4.170 -0.001 0.000 0.325 286 I C -0.187 175.786 176.117 -0.241 0.000 1.554 286 I CA -0.694 60.420 61.300 -0.310 0.000 1.053 286 I CB -0.180 37.681 38.000 -0.231 0.000 1.302 286 I HN -0.285 nan 8.210 nan 0.000 0.518 287 N N 3.169 121.695 118.700 -0.289 0.000 2.462 287 N HA 0.353 5.093 4.740 -0.001 0.000 0.242 287 N C -1.814 173.444 175.510 -0.420 0.000 1.010 287 N CA -2.195 50.641 53.050 -0.357 0.000 0.939 287 N CB 1.683 39.957 38.487 -0.355 0.000 1.127 287 N HN -0.059 nan 8.380 nan 0.000 0.509 288 P HA -0.176 nan 4.420 nan 0.000 0.221 288 P C 1.492 178.505 177.300 -0.478 0.000 1.141 288 P CA 0.573 63.419 63.100 -0.423 0.000 0.794 288 P CB 0.432 31.900 31.700 -0.388 0.000 0.764 289 V N -0.492 119.149 119.914 -0.456 0.000 2.453 289 V HA -0.309 3.811 4.120 -0.001 0.000 0.252 289 V C 1.875 177.722 176.094 -0.411 0.000 1.068 289 V CA 2.107 64.136 62.300 -0.452 0.000 1.070 289 V CB -1.113 30.476 31.823 -0.390 0.000 0.664 289 V HN 0.270 nan 8.190 nan 0.000 0.461 290 H N -0.494 118.421 119.070 -0.259 0.000 2.489 290 H HA -0.093 4.463 4.556 -0.001 0.000 0.293 290 H C 1.667 176.879 175.328 -0.192 0.000 1.066 290 H CA 1.357 57.305 56.048 -0.166 0.000 1.305 290 H CB 0.050 29.705 29.762 -0.177 0.000 1.386 290 H HN 0.477 nan 8.280 nan 0.000 0.551 291 D N 0.334 120.581 120.400 -0.256 0.000 2.349 291 D HA -0.027 4.613 4.640 -0.001 0.000 0.224 291 D C 1.058 177.031 176.300 -0.545 0.000 1.029 291 D CA 0.557 54.335 54.000 -0.370 0.000 0.879 291 D CB 0.089 40.573 40.800 -0.526 0.000 0.906 291 D HN 0.436 nan 8.370 nan 0.000 0.528 292 T N -3.431 110.810 114.554 -0.521 0.000 2.937 292 T HA 0.627 4.977 4.350 -0.001 0.000 0.283 292 T C 1.278 175.885 174.700 -0.155 0.000 1.012 292 T CA -0.450 61.362 62.100 -0.481 0.000 0.997 292 T CB 2.137 70.652 68.868 -0.589 0.000 1.136 292 T HN -0.156 nan 8.240 nan 0.000 0.551 293 A N 0.247 123.034 122.820 -0.054 0.000 1.970 293 A HA 0.155 4.474 4.320 -0.001 0.000 0.216 293 A C 2.139 179.752 177.584 0.047 0.000 1.170 293 A CA 1.033 53.090 52.037 0.034 0.000 0.645 293 A CB -1.005 18.040 19.000 0.074 0.000 0.816 293 A HN 0.909 nan 8.150 nan 0.000 0.447 294 L N 0.108 121.341 121.223 0.016 0.000 2.131 294 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 294 L C 2.128 179.049 176.870 0.085 0.000 1.092 294 L CA 2.033 56.907 54.840 0.057 0.000 0.759 294 L CB -0.418 41.651 42.059 0.016 0.000 0.903 294 L HN 0.515 nan 8.230 nan 0.000 0.435 295 N N -0.183 118.529 118.700 0.020 0.000 2.106 295 N HA -0.213 4.527 4.740 -0.001 0.000 0.188 295 N C 1.836 177.425 175.510 0.132 0.000 1.029 295 N CA 1.371 54.457 53.050 0.060 0.000 0.848 295 N CB -0.035 38.475 38.487 0.039 0.000 1.007 295 N HN 0.526 nan 8.380 nan 0.000 0.423 296 A N 1.366 124.241 122.820 0.091 0.000 1.852 296 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 296 A C 2.436 180.067 177.584 0.079 0.000 1.215 296 A CA 2.581 54.663 52.037 0.074 0.000 0.641 296 A CB -1.390 17.657 19.000 0.079 0.000 0.838 296 A HN 0.458 nan 8.150 nan 0.000 0.450 297 A N -1.996 120.904 122.820 0.133 0.000 1.917 297 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 297 A C 2.190 179.843 177.584 0.114 0.000 1.182 297 A CA 1.954 54.096 52.037 0.175 0.000 0.633 297 A CB -0.913 18.223 19.000 0.227 0.000 0.819 297 A HN 0.809 nan 8.150 nan 0.000 0.448 298 Y N -0.737 119.582 120.300 0.030 0.000 2.145 298 Y HA -0.150 4.400 4.550 -0.001 0.000 0.286 298 Y C 2.016 177.888 175.900 -0.048 0.000 1.145 298 Y CA 1.892 60.006 58.100 0.024 0.000 1.148 298 Y CB -0.122 38.373 38.460 0.059 0.000 0.981 298 Y HN 0.248 nan 8.280 nan 0.000 0.507 299 I N 0.116 120.828 120.570 0.237 0.000 2.761 299 I HA -0.125 4.045 4.170 -0.001 0.000 0.261 299 I C 2.409 178.388 176.117 -0.229 0.000 1.198 299 I CA 1.102 62.511 61.300 0.182 0.000 1.482 299 I CB -0.606 37.548 38.000 0.257 0.000 1.100 299 I HN 0.321 nan 8.210 nan 0.000 0.445 300 A N 0.348 122.895 122.820 -0.455 0.000 1.877 300 A HA -0.270 4.050 4.320 -0.001 0.000 0.216 300 A C 2.395 179.269 177.584 -1.183 0.000 1.186 300 A CA 1.938 53.440 52.037 -0.892 0.000 0.620 300 A CB -0.567 17.897 19.000 -0.894 0.000 0.822 300 A HN 0.340 nan 8.150 nan 0.000 0.443 301 R N 0.093 119.956 120.500 -1.061 0.000 2.103 301 R HA -0.141 4.198 4.340 -0.001 0.000 0.242 301 R C 1.680 177.794 176.300 -0.309 0.000 1.142 301 R CA 2.017 57.815 56.100 -0.504 0.000 0.960 301 R CB -0.558 29.657 30.300 -0.143 0.000 0.858 301 R HN 0.467 nan 8.270 nan 0.000 0.439 302 I N 0.536 120.941 120.570 -0.276 0.000 2.315 302 I HA -0.201 3.969 4.170 -0.001 0.000 0.248 302 I C 2.170 178.259 176.117 -0.047 0.000 1.117 302 I CA 1.075 62.277 61.300 -0.164 0.000 1.404 302 I CB -1.099 36.904 38.000 0.005 0.000 1.071 302 I HN 0.219 nan 8.210 nan 0.000 0.419 303 L N 0.018 121.099 121.223 -0.237 0.000 2.012 303 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 303 L C 2.775 179.601 176.870 -0.073 0.000 1.073 303 L CA 1.553 56.151 54.840 -0.404 0.000 0.748 303 L CB -0.838 40.104 42.059 -1.861 0.000 0.891 303 L HN 0.228 nan 8.230 nan 0.000 0.431 304 S N -0.567 115.078 115.700 -0.092 0.000 2.372 304 S HA -0.274 4.196 4.470 -0.001 0.000 0.227 304 S C 1.870 176.659 174.600 0.315 0.000 1.044 304 S CA 2.221 60.595 58.200 0.290 0.000 1.050 304 S CB 0.009 63.346 63.200 0.230 0.000 0.901 304 S HN 0.494 nan 8.310 nan 0.000 0.447 305 E N -1.653 118.639 120.200 0.154 0.000 2.441 305 E HA 0.211 4.561 4.350 -0.001 0.000 0.212 305 E C 2.047 178.649 176.600 0.003 0.000 0.840 305 E CA 0.374 56.827 56.400 0.088 0.000 1.143 305 E CB -0.195 29.553 29.700 0.080 0.000 1.153 305 E HN 0.526 nan 8.360 nan 0.000 0.539 306 G N 1.091 109.815 108.800 -0.128 0.000 2.597 306 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.222 306 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.222 306 G C 1.450 176.265 174.900 -0.141 0.000 1.135 306 G CA 1.145 46.029 45.100 -0.361 0.000 0.759 306 G HN 0.400 nan 8.290 nan 0.000 0.595 307 G N 0.241 109.090 108.800 0.082 0.000 2.559 307 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.216 307 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.216 307 G C 1.311 176.200 174.900 -0.018 0.000 1.126 307 G CA 1.145 46.350 45.100 0.175 0.000 0.778 307 G HN 0.378 nan 8.290 nan 0.000 0.543 308 D N -0.155 120.121 120.400 -0.208 0.000 2.178 308 D HA -0.058 4.582 4.640 -0.001 0.000 0.202 308 D C 1.640 177.670 176.300 -0.450 0.000 0.974 308 D CA 0.900 54.636 54.000 -0.440 0.000 0.841 308 D CB -0.173 40.082 40.800 -0.907 0.000 0.953 308 D HN 0.587 nan 8.370 nan 0.000 0.478 309 Y N -0.299 120.034 120.300 0.055 0.000 2.524 309 Y HA 0.170 4.720 4.550 -0.001 0.000 0.270 309 Y C 0.917 176.806 175.900 -0.018 0.000 1.094 309 Y CA -0.404 57.723 58.100 0.045 0.000 1.276 309 Y CB 0.777 39.308 38.460 0.118 0.000 1.130 309 Y HN -0.208 nan 8.280 nan 0.000 0.536 310 V N -3.495 116.451 119.914 0.054 0.000 2.841 310 V HA 0.380 4.500 4.120 -0.001 0.000 0.310 310 V C -0.142 175.970 176.094 0.030 0.000 1.090 310 V CA -0.953 61.320 62.300 -0.045 0.000 0.930 310 V CB 2.290 33.917 31.823 -0.326 0.000 1.014 310 V HN 0.033 nan 8.190 nan 0.000 0.425 311 D N 2.010 122.420 120.400 0.017 0.000 2.224 311 D HA 0.045 4.685 4.640 -0.001 0.000 0.205 311 D C 0.929 177.192 176.300 -0.061 0.000 0.965 311 D CA 1.831 55.821 54.000 -0.018 0.000 0.852 311 D CB 0.716 41.506 40.800 -0.018 0.000 0.947 311 D HN 0.909 nan 8.370 nan 0.000 0.494 312 S N -0.266 115.509 115.700 0.125 0.000 2.588 312 S HA 0.574 5.044 4.470 -0.001 0.000 0.269 312 S C -1.551 173.243 174.600 0.322 0.000 1.157 312 S CA -1.022 57.269 58.200 0.152 0.000 0.824 312 S CB 1.494 64.710 63.200 0.027 0.000 1.126 312 S HN 0.051 nan 8.310 nan 0.000 0.464 313 F N -0.831 119.152 119.950 0.055 0.000 2.605 313 F HA 0.791 5.318 4.527 -0.001 0.000 0.320 313 F C -0.622 175.386 175.800 0.346 0.000 1.159 313 F CA -0.933 57.076 58.000 0.015 0.000 0.999 313 F CB 1.374 40.226 39.000 -0.247 0.000 1.258 313 F HN 0.614 nan 8.300 nan 0.000 0.464 314 S N 3.443 119.415 115.700 0.454 0.000 2.520 314 S HA 0.343 4.813 4.470 -0.001 0.000 0.324 314 S C -1.223 173.521 174.600 0.240 0.000 1.069 314 S CA -0.402 57.932 58.200 0.223 0.000 1.121 314 S CB 0.123 63.296 63.200 -0.045 0.000 0.971 314 S HN 0.685 nan 8.310 nan 0.000 0.463 315 Y N 6.029 126.316 120.300 -0.021 0.000 2.784 315 Y HA 0.085 4.635 4.550 -0.001 0.000 0.355 315 Y C 0.279 175.997 175.900 -0.304 0.000 1.198 315 Y CA -0.046 57.795 58.100 -0.431 0.000 1.588 315 Y CB 0.180 38.478 38.460 -0.270 0.000 1.220 315 Y HN 0.725 nan 8.280 nan 0.000 0.517 316 W N 9.336 130.125 121.300 -0.852 0.000 2.655 316 W HA 0.130 4.790 4.660 -0.001 0.000 0.333 316 W C -0.629 175.328 176.519 -0.937 0.000 1.382 316 W CA 0.265 57.127 57.345 -0.805 0.000 1.398 316 W CB 0.350 29.303 29.460 -0.844 0.000 1.481 316 W HN 0.656 nan 8.180 nan 0.000 0.526 317 T N 2.166 116.339 114.554 -0.635 0.000 2.864 317 T HA 0.319 4.668 4.350 -0.001 0.000 0.289 317 T C 0.568 175.172 174.700 -0.159 0.000 1.082 317 T CA -0.773 61.015 62.100 -0.519 0.000 1.009 317 T CB 1.163 69.597 68.868 -0.723 0.000 1.234 317 T HN 0.349 nan 8.240 nan 0.000 0.526 318 F N -0.132 119.611 119.950 -0.346 0.000 2.451 318 F HA 0.387 4.914 4.527 -0.001 0.000 0.299 318 F C 0.617 176.314 175.800 -0.172 0.000 1.101 318 F CA 0.284 58.117 58.000 -0.278 0.000 1.436 318 F CB -0.078 38.706 39.000 -0.361 0.000 1.074 318 F HN 0.650 nan 8.300 nan 0.000 0.553 319 S N -0.547 114.504 115.700 -1.083 0.000 2.537 319 S HA 0.245 4.715 4.470 -0.001 0.000 0.270 319 S C -0.279 174.034 174.600 -0.478 0.000 1.142 319 S CA -0.746 56.875 58.200 -0.966 0.000 0.870 319 S CB 1.233 63.372 63.200 -1.769 0.000 1.112 319 S HN 0.103 nan 8.310 nan 0.000 0.466 320 D N 1.563 121.829 120.400 -0.222 0.000 2.378 320 D HA 0.093 4.732 4.640 -0.001 0.000 0.227 320 D C 0.389 176.681 176.300 -0.013 0.000 1.012 320 D CA 0.552 54.507 54.000 -0.075 0.000 0.905 320 D CB 0.035 40.851 40.800 0.026 0.000 0.895 320 D HN 0.335 nan 8.370 nan 0.000 0.532 321 V N 1.792 121.648 119.914 -0.096 0.000 2.421 321 V HA 0.170 4.290 4.120 -0.001 0.000 0.271 321 V C -0.242 175.931 176.094 0.133 0.000 1.031 321 V CA 0.310 62.578 62.300 -0.053 0.000 1.032 321 V CB -0.566 31.170 31.823 -0.145 0.000 1.009 321 V HN -0.021 nan 8.190 nan 0.000 0.477 322 F N 3.110 123.015 119.950 -0.076 0.000 2.765 322 F HA 0.352 4.878 4.527 -0.001 0.000 0.313 322 F C 0.232 176.032 175.800 -0.000 0.000 1.136 322 F CA -0.557 57.423 58.000 -0.033 0.000 0.952 322 F CB 1.744 40.728 39.000 -0.028 0.000 1.268 322 F HN 0.436 nan 8.300 nan 0.000 0.441 323 E N 1.166 121.332 120.200 -0.056 0.000 2.662 323 E HA 0.028 4.378 4.350 -0.001 0.000 0.187 323 E C 0.582 177.321 176.600 0.231 0.000 0.924 323 E CA 0.054 56.496 56.400 0.070 0.000 1.330 323 E CB 0.600 30.374 29.700 0.124 0.000 1.136 323 E HN 0.713 nan 8.360 nan 0.000 0.569 324 E N 0.640 120.886 120.200 0.076 0.000 2.187 324 E HA -0.127 4.223 4.350 -0.001 0.000 0.199 324 E C 0.954 177.675 176.600 0.203 0.000 1.004 324 E CA 0.968 57.371 56.400 0.004 0.000 0.813 324 E CB 0.158 29.709 29.700 -0.248 0.000 0.736 324 E HN 0.163 nan 8.360 nan 0.000 0.468 325 M N 1.175 120.873 119.600 0.162 0.000 2.963 325 M HA 0.123 4.602 4.480 -0.001 0.000 0.350 325 M C -0.701 175.556 176.300 -0.072 0.000 1.253 325 M CA -0.029 55.316 55.300 0.075 0.000 0.856 325 M CB 0.326 32.934 32.600 0.014 0.000 1.356 325 M HN -0.062 nan 8.290 nan 0.000 0.510 326 D N 0.164 120.377 120.400 -0.312 0.000 10.753 326 D HA -0.145 4.495 4.640 -0.001 0.000 0.356 326 D C -0.792 175.273 176.300 -0.392 0.000 3.118 326 D CA 0.315 53.806 54.000 -0.849 0.000 2.600 326 D CB 0.636 41.121 40.800 -0.525 0.000 1.206 326 D HN 0.092 nan 8.370 nan 0.000 0.947 327 V N 2.588 122.273 119.914 -0.381 0.000 2.557 327 V HA 0.117 4.237 4.120 -0.001 0.000 0.301 327 V C -1.482 174.562 176.094 -0.083 0.000 1.026 327 V CA -0.408 61.798 62.300 -0.156 0.000 1.137 327 V CB 0.306 32.064 31.823 -0.109 0.000 0.917 327 V HN 0.407 nan 8.190 nan 0.000 0.484 328 P HA -0.042 nan 4.420 nan 0.000 0.259 328 P C 0.570 177.860 177.300 -0.017 0.000 1.155 328 P CA 0.489 63.488 63.100 -0.168 0.000 0.759 328 P CB 0.268 31.604 31.700 -0.605 0.000 0.753 329 K N 1.565 121.993 120.400 0.046 0.000 2.393 329 K HA 0.341 4.661 4.320 -0.001 0.000 0.193 329 K C 0.589 177.225 176.600 0.060 0.000 1.026 329 K CA 0.330 56.697 56.287 0.134 0.000 1.064 329 K CB 0.501 33.051 32.500 0.084 0.000 0.833 329 K HN 0.515 nan 8.250 nan 0.000 0.521 330 A N 0.298 123.117 122.820 -0.002 0.000 2.597 330 A HA 0.237 4.557 4.320 -0.001 0.000 0.292 330 A C 0.163 177.664 177.584 -0.138 0.000 1.057 330 A CA -0.704 51.292 52.037 -0.068 0.000 0.674 330 A CB 0.424 19.500 19.000 0.128 0.000 1.278 330 A HN -0.001 nan 8.150 nan 0.000 0.416 331 L N 0.695 121.796 121.223 -0.203 0.000 1.956 331 L HA 0.062 4.402 4.340 -0.001 0.000 0.216 331 L C 0.396 176.809 176.870 -0.763 0.000 1.073 331 L CA 2.248 56.780 54.840 -0.515 0.000 0.762 331 L CB -0.527 41.146 42.059 -0.643 0.000 0.889 331 L HN 0.594 nan 8.230 nan 0.000 0.433 332 F N 0.551 120.051 119.950 -0.749 0.000 2.313 332 F HA 0.269 4.795 4.527 -0.001 0.000 0.369 332 F C 0.876 176.546 175.800 -0.216 0.000 1.109 332 F CA -0.329 57.352 58.000 -0.532 0.000 1.132 332 F CB 0.587 39.120 39.000 -0.778 0.000 1.291 332 F HN 0.264 nan 8.300 nan 0.000 0.496 333 H N 0.825 119.872 119.070 -0.039 0.000 3.233 333 H HA 0.363 4.918 4.556 -0.001 0.000 0.263 333 H C 1.187 176.568 175.328 0.088 0.000 1.168 333 H CA -0.086 56.013 56.048 0.084 0.000 1.159 333 H CB 0.654 30.395 29.762 -0.036 0.000 1.593 333 H HN 0.706 nan 8.280 nan 0.000 0.580 334 G N 0.541 109.068 108.800 -0.455 0.000 2.148 334 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.203 334 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.203 334 G C 0.633 175.211 174.900 -0.536 0.000 0.993 334 G CA -0.022 44.830 45.100 -0.414 0.000 0.661 334 G HN 0.826 nan 8.290 nan 0.000 0.518 335 G N -0.822 107.414 108.800 -0.940 0.000 2.539 335 G HA2 0.511 4.471 3.960 -0.001 0.000 0.258 335 G HA3 0.511 4.471 3.960 -0.001 0.000 0.258 335 G C 0.835 175.298 174.900 -0.729 0.000 1.202 335 G CA -0.296 44.284 45.100 -0.867 0.000 0.851 335 G HN 0.208 nan 8.290 nan 0.000 0.556 336 F N 1.175 120.612 119.950 -0.855 0.000 2.333 336 F HA 0.041 4.568 4.527 -0.001 0.000 0.300 336 F C 2.434 177.941 175.800 -0.488 0.000 1.083 336 F CA 0.270 57.694 58.000 -0.961 0.000 1.395 336 F CB -0.346 38.051 39.000 -1.006 0.000 1.056 336 F HN 0.492 nan 8.300 nan 0.000 0.529 337 G N 0.836 109.488 108.800 -0.246 0.000 2.368 337 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.233 337 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.233 337 G C 0.927 175.816 174.900 -0.018 0.000 1.267 337 G CA -0.385 44.603 45.100 -0.186 0.000 0.873 337 G HN 0.282 nan 8.290 nan 0.000 0.539 338 L N 1.639 122.855 121.223 -0.012 0.000 2.093 338 L HA -0.018 4.322 4.340 -0.001 0.000 0.208 338 L C 0.938 177.807 176.870 -0.002 0.000 1.085 338 L CA 0.648 55.498 54.840 0.017 0.000 0.755 338 L CB -0.403 41.653 42.059 -0.004 0.000 0.904 338 L HN 0.234 nan 8.230 nan 0.000 0.435 339 V N -0.076 119.742 119.914 -0.161 0.000 2.483 339 V HA 0.558 4.677 4.120 -0.001 0.000 0.295 339 V C 0.329 176.202 176.094 -0.367 0.000 1.035 339 V CA -0.857 61.225 62.300 -0.363 0.000 0.896 339 V CB 1.444 32.917 31.823 -0.582 0.000 0.986 339 V HN 0.159 nan 8.190 nan 0.000 0.447 340 A N 4.519 127.155 122.820 -0.305 0.000 2.286 340 A HA 0.742 5.062 4.320 -0.001 0.000 0.286 340 A C 0.003 177.434 177.584 -0.255 0.000 1.097 340 A CA -0.641 51.247 52.037 -0.249 0.000 0.821 340 A CB 0.277 19.084 19.000 -0.320 0.000 1.076 340 A HN 0.841 nan 8.150 nan 0.000 0.490 341 L N 1.814 122.999 121.223 -0.064 0.000 2.558 341 L HA -0.058 4.281 4.340 -0.001 0.000 0.301 341 L C 0.791 177.779 176.870 0.197 0.000 1.267 341 L CA 0.718 55.627 54.840 0.115 0.000 0.854 341 L CB -0.261 41.818 42.059 0.032 0.000 1.103 341 L HN 0.986 nan 8.230 nan 0.000 0.522 342 H N 0.565 119.661 119.070 0.043 0.000 2.958 342 H HA -0.178 4.377 4.556 -0.001 0.000 0.274 342 H C 0.815 176.114 175.328 -0.049 0.000 1.184 342 H CA 0.286 56.336 56.048 0.003 0.000 1.143 342 H CB -1.547 28.193 29.762 -0.036 0.000 1.297 342 H HN 0.811 nan 8.280 nan 0.000 0.356 343 S N -1.168 114.512 115.700 -0.033 0.000 3.641 343 S HA -0.213 4.257 4.470 -0.001 0.000 0.346 343 S C 0.574 175.022 174.600 -0.254 0.000 1.074 343 S CA 0.915 58.962 58.200 -0.255 0.000 1.026 343 S CB -1.294 61.862 63.200 -0.074 0.000 0.908 343 S HN 0.487 nan 8.310 nan 0.000 0.479 344 I N 2.888 123.325 120.570 -0.221 0.000 2.301 344 I HA 0.227 4.396 4.170 -0.001 0.000 0.292 344 I C -1.801 174.188 176.117 -0.213 0.000 1.046 344 I CA -2.244 58.977 61.300 -0.131 0.000 1.282 344 I CB 0.742 38.745 38.000 0.005 0.000 1.409 344 I HN -0.047 nan 8.210 nan 0.000 0.484 345 P HA 0.080 nan 4.420 nan 0.000 0.268 345 P C -0.773 176.478 177.300 -0.081 0.000 1.204 345 P CA -0.119 62.637 63.100 -0.573 0.000 0.768 345 P CB 0.667 31.688 31.700 -1.133 0.000 0.842 346 K N 4.099 124.519 120.400 0.033 0.000 2.102 346 K HA 0.212 4.532 4.320 -0.001 0.000 0.244 346 K C -1.717 175.044 176.600 0.269 0.000 1.021 346 K CA -1.696 54.684 56.287 0.154 0.000 0.913 346 K CB -0.384 32.190 32.500 0.123 0.000 1.062 346 K HN 0.162 nan 8.250 nan 0.000 0.485 347 P HA -0.188 nan 4.420 nan 0.000 0.216 347 P C 0.961 178.394 177.300 0.221 0.000 1.154 347 P CA 1.578 64.822 63.100 0.239 0.000 0.865 347 P CB 0.079 31.838 31.700 0.098 0.000 0.789 348 T N -1.123 113.517 114.554 0.144 0.000 2.803 348 T HA -0.197 4.152 4.350 -0.001 0.000 0.269 348 T C 1.415 176.204 174.700 0.149 0.000 1.052 348 T CA 1.076 63.229 62.100 0.088 0.000 1.136 348 T CB -1.061 67.819 68.868 0.019 0.000 0.864 348 T HN 0.106 nan 8.240 nan 0.000 0.467 349 F N 1.892 121.835 119.950 -0.012 0.000 2.095 349 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 349 F C 2.510 178.251 175.800 -0.098 0.000 1.104 349 F CA 1.608 59.565 58.000 -0.072 0.000 1.232 349 F CB -0.323 38.555 39.000 -0.203 0.000 0.987 349 F HN 0.309 nan 8.300 nan 0.000 0.475 350 H N -0.084 119.060 119.070 0.124 0.000 2.421 350 H HA -0.100 4.456 4.556 -0.001 0.000 0.298 350 H C 2.398 177.282 175.328 -0.741 0.000 1.087 350 H CA 1.038 56.878 56.048 -0.346 0.000 1.330 350 H CB -0.700 28.800 29.762 -0.437 0.000 1.388 350 H HN 0.464 nan 8.280 nan 0.000 0.526 351 A N 1.305 123.976 122.820 -0.249 0.000 1.883 351 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 351 A C 2.183 179.687 177.584 -0.132 0.000 1.186 351 A CA 1.498 53.418 52.037 -0.194 0.000 0.624 351 A CB -1.114 17.783 19.000 -0.172 0.000 0.822 351 A HN 0.219 nan 8.150 nan 0.000 0.444 352 F N 0.107 119.965 119.950 -0.154 0.000 2.171 352 F HA -0.141 4.385 4.527 -0.001 0.000 0.300 352 F C 2.813 178.616 175.800 0.006 0.000 1.090 352 F CA 1.810 59.804 58.000 -0.011 0.000 1.293 352 F CB -0.882 38.086 39.000 -0.054 0.000 1.013 352 F HN 0.138 nan 8.300 nan 0.000 0.486 353 T N -0.162 114.375 114.554 -0.028 0.000 2.788 353 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 353 T C 1.917 176.799 174.700 0.302 0.000 1.044 353 T CA 1.337 63.447 62.100 0.018 0.000 1.139 353 T CB -0.462 68.340 68.868 -0.111 0.000 0.867 353 T HN 0.215 nan 8.240 nan 0.000 0.454 354 F N -0.551 119.456 119.950 0.096 0.000 2.163 354 F HA 0.033 4.559 4.527 -0.001 0.000 0.297 354 F C 2.003 177.747 175.800 -0.094 0.000 1.094 354 F CA 0.284 58.302 58.000 0.029 0.000 1.290 354 F CB -0.299 38.731 39.000 0.050 0.000 1.017 354 F HN 0.122 nan 8.300 nan 0.000 0.483 355 F N 0.735 120.612 119.950 -0.122 0.000 2.216 355 F HA -0.200 4.327 4.527 -0.001 0.000 0.300 355 F C 2.157 177.849 175.800 -0.181 0.000 1.085 355 F CA 1.258 58.963 58.000 -0.492 0.000 1.326 355 F CB -0.912 37.260 39.000 -1.381 0.000 1.027 355 F HN 0.005 nan 8.300 nan 0.000 0.497 356 N N 0.015 118.915 118.700 0.334 0.000 2.550 356 N HA -0.079 4.660 4.740 -0.001 0.000 0.186 356 N C 1.542 177.212 175.510 0.267 0.000 1.110 356 N CA 0.608 53.965 53.050 0.511 0.000 0.912 356 N CB 0.053 38.781 38.487 0.400 0.000 0.968 356 N HN 0.250 nan 8.380 nan 0.000 0.448 357 A N 0.336 123.251 122.820 0.159 0.000 2.267 357 A HA 0.242 4.562 4.320 -0.001 0.000 0.213 357 A C 0.827 178.437 177.584 0.043 0.000 1.192 357 A CA -0.341 51.749 52.037 0.089 0.000 0.851 357 A CB 0.138 19.168 19.000 0.051 0.000 0.881 357 A HN 0.158 nan 8.150 nan 0.000 0.494 358 L N 0.140 121.377 121.223 0.024 0.000 2.467 358 L HA 0.357 4.697 4.340 -0.001 0.000 0.270 358 L C 1.249 178.189 176.870 0.117 0.000 1.205 358 L CA -0.214 54.620 54.840 -0.010 0.000 0.828 358 L CB 0.338 42.316 42.059 -0.135 0.000 1.101 358 L HN 0.307 nan 8.230 nan 0.000 0.479 359 G N 0.061 108.913 108.800 0.087 0.000 2.557 359 G HA2 0.127 4.087 3.960 -0.001 0.000 0.292 359 G HA3 0.127 4.087 3.960 -0.001 0.000 0.292 359 G C 0.245 175.262 174.900 0.196 0.000 1.237 359 G CA -0.400 44.773 45.100 0.122 0.000 0.978 359 G HN 0.713 nan 8.290 nan 0.000 0.498 360 D N -0.743 119.756 120.400 0.166 0.000 2.149 360 D HA -0.069 4.571 4.640 -0.001 0.000 0.201 360 D C 0.963 177.363 176.300 0.167 0.000 0.972 360 D CA 0.856 54.963 54.000 0.177 0.000 0.835 360 D CB 0.195 41.065 40.800 0.117 0.000 0.966 360 D HN 0.553 nan 8.370 nan 0.000 0.476 361 E N 0.891 121.160 120.200 0.115 0.000 2.166 361 E HA 0.117 4.466 4.350 -0.001 0.000 0.279 361 E C -0.737 175.913 176.600 0.084 0.000 1.095 361 E CA -0.430 56.024 56.400 0.090 0.000 0.888 361 E CB 0.405 30.142 29.700 0.062 0.000 1.041 361 E HN -0.104 nan 8.360 nan 0.000 0.414 362 L N 6.521 127.800 121.223 0.093 0.000 2.295 362 L HA 0.146 4.485 4.340 -0.001 0.000 0.288 362 L C 0.296 177.198 176.870 0.053 0.000 1.079 362 L CA 0.318 55.200 54.840 0.070 0.000 0.830 362 L CB 0.607 42.723 42.059 0.095 0.000 1.200 362 L HN 0.799 nan 8.230 nan 0.000 0.438 363 L N 5.178 126.430 121.223 0.049 0.000 2.162 363 L HA 0.125 4.465 4.340 -0.001 0.000 0.205 363 L C -0.446 176.513 176.870 0.148 0.000 1.086 363 L CA 0.343 55.227 54.840 0.073 0.000 0.778 363 L CB -0.032 42.057 42.059 0.050 0.000 0.928 363 L HN 0.589 nan 8.230 nan 0.000 0.446 364 Y N -0.352 119.922 120.300 -0.043 0.000 2.409 364 Y HA 0.436 4.986 4.550 -0.001 0.000 0.321 364 Y C -1.042 174.822 175.900 -0.061 0.000 1.209 364 Y CA -1.241 56.831 58.100 -0.048 0.000 1.086 364 Y CB 1.006 39.428 38.460 -0.062 0.000 1.320 364 Y HN -0.132 nan 8.280 nan 0.000 0.440 365 R N 4.340 124.457 120.500 -0.639 0.000 2.604 365 R HA 0.550 4.890 4.340 -0.001 0.000 0.281 365 R C -1.812 174.070 176.300 -0.696 0.000 1.020 365 R CA -0.397 55.413 56.100 -0.484 0.000 0.899 365 R CB 1.614 31.798 30.300 -0.193 0.000 1.205 365 R HN 0.888 nan 8.270 nan 0.000 0.450 366 D N 1.634 121.770 120.400 -0.440 0.000 2.867 366 D HA 0.223 4.862 4.640 -0.001 0.000 0.308 366 D C 0.729 176.974 176.300 -0.092 0.000 1.202 366 D CA -0.432 53.416 54.000 -0.253 0.000 1.035 366 D CB 0.106 40.787 40.800 -0.200 0.000 1.427 366 D HN 0.456 nan 8.370 nan 0.000 0.570 367 G N -1.405 107.361 108.800 -0.056 0.000 2.776 367 G HA2 0.002 3.962 3.960 -0.001 0.000 0.209 367 G HA3 0.002 3.962 3.960 -0.001 0.000 0.209 367 G C 0.548 175.426 174.900 -0.037 0.000 1.145 367 G CA 0.845 45.967 45.100 0.037 0.000 0.791 367 G HN 0.651 nan 8.290 nan 0.000 0.530 368 E N -1.429 118.483 120.200 -0.479 0.000 2.702 368 E HA 0.289 4.638 4.350 -0.001 0.000 0.225 368 E C 0.651 176.054 176.600 -1.995 0.000 0.942 368 E CA -0.393 55.198 56.400 -1.349 0.000 1.210 368 E CB 0.053 29.325 29.700 -0.713 0.000 1.143 368 E HN 0.467 nan 8.360 nan 0.000 0.544 369 M N -0.173 118.698 119.600 -1.215 0.000 2.644 369 M HA 0.619 5.099 4.480 -0.001 0.000 0.273 369 M C -2.080 174.128 176.300 -0.154 0.000 1.253 369 M CA -1.198 53.659 55.300 -0.737 0.000 0.852 369 M CB 2.613 35.005 32.600 -0.345 0.000 1.708 369 M HN 0.050 nan 8.290 nan 0.000 0.471 370 I N 1.874 122.424 120.570 -0.034 0.000 2.569 370 I HA 0.718 4.888 4.170 -0.001 0.000 0.290 370 I C -1.914 174.105 176.117 -0.164 0.000 1.088 370 I CA -0.691 60.539 61.300 -0.117 0.000 1.047 370 I CB 2.271 40.111 38.000 -0.267 0.000 1.237 370 I HN 0.636 nan 8.210 nan 0.000 0.421 371 V N 5.540 125.394 119.914 -0.101 0.000 2.577 371 V HA 0.683 4.802 4.120 -0.001 0.000 0.303 371 V C -0.283 175.773 176.094 -0.064 0.000 1.042 371 V CA -0.381 61.878 62.300 -0.069 0.000 0.872 371 V CB 1.864 33.693 31.823 0.010 0.000 0.998 371 V HN 0.818 nan 8.190 nan 0.000 0.423 372 T N 1.795 116.301 114.554 -0.079 0.000 2.906 372 T HA 0.721 5.071 4.350 -0.001 0.000 0.295 372 T C -0.730 173.961 174.700 -0.016 0.000 1.061 372 T CA -0.918 61.157 62.100 -0.041 0.000 1.000 372 T CB 2.360 71.195 68.868 -0.056 0.000 1.103 372 T HN 0.577 nan 8.240 nan 0.000 0.486 373 R N 0.747 121.255 120.500 0.013 0.000 2.407 373 R HA 0.620 4.960 4.340 -0.001 0.000 0.303 373 R C -0.163 176.157 176.300 0.033 0.000 0.981 373 R CA -0.801 55.310 56.100 0.017 0.000 0.905 373 R CB 0.998 31.311 30.300 0.022 0.000 1.099 373 R HN 0.647 nan 8.270 nan 0.000 0.459 374 R N 1.530 122.047 120.500 0.028 0.000 2.553 374 R HA 0.237 4.576 4.340 -0.001 0.000 0.263 374 R C 0.958 177.280 176.300 0.036 0.000 1.066 374 R CA -0.745 55.379 56.100 0.039 0.000 1.135 374 R CB 0.636 30.957 30.300 0.035 0.000 1.148 374 R HN 0.408 nan 8.270 nan 0.000 0.558 375 K N 1.093 121.516 120.400 0.039 0.000 2.211 375 K HA -0.120 4.200 4.320 -0.001 0.000 0.203 375 K C 0.787 177.403 176.600 0.027 0.000 1.050 375 K CA 1.364 57.671 56.287 0.033 0.000 0.945 375 K CB -0.069 32.451 32.500 0.034 0.000 0.732 375 K HN 0.656 nan 8.250 nan 0.000 0.451 376 D N -0.486 119.930 120.400 0.027 0.000 2.352 376 D HA -0.003 4.637 4.640 -0.001 0.000 0.232 376 D C 1.127 177.440 176.300 0.022 0.000 1.055 376 D CA 0.819 54.833 54.000 0.024 0.000 0.891 376 D CB -0.044 40.770 40.800 0.025 0.000 0.897 376 D HN 0.257 nan 8.370 nan 0.000 0.529 377 G N 0.032 108.845 108.800 0.021 0.000 2.205 377 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.261 377 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.261 377 G C 0.488 175.397 174.900 0.014 0.000 0.980 377 G CA 0.546 45.657 45.100 0.018 0.000 0.632 377 G HN 0.888 nan 8.290 nan 0.000 0.533 378 S N 0.463 116.173 115.700 0.017 0.000 2.593 378 S HA 0.705 5.175 4.470 -0.001 0.000 0.269 378 S C 0.389 174.988 174.600 -0.001 0.000 1.334 378 S CA -0.489 57.718 58.200 0.012 0.000 1.015 378 S CB 1.498 64.711 63.200 0.021 0.000 0.912 378 S HN 0.489 nan 8.310 nan 0.000 0.541 379 I N 1.073 121.633 120.570 -0.017 0.000 2.562 379 I HA 0.675 4.845 4.170 -0.001 0.000 0.301 379 I C 0.151 176.235 176.117 -0.055 0.000 1.003 379 I CA -0.765 60.514 61.300 -0.035 0.000 1.127 379 I CB 1.313 39.285 38.000 -0.046 0.000 1.304 379 I HN 0.965 nan 8.210 nan 0.000 0.446 380 A N 4.226 127.002 122.820 -0.073 0.000 2.408 380 A HA 0.862 5.182 4.320 -0.001 0.000 0.295 380 A C -0.985 176.510 177.584 -0.149 0.000 1.040 380 A CA -0.499 51.474 52.037 -0.106 0.000 0.707 380 A CB 1.621 20.568 19.000 -0.088 0.000 1.235 380 A HN 0.830 nan 8.150 nan 0.000 0.418 381 A N 1.729 124.446 122.820 -0.171 0.000 2.371 381 A HA 0.744 5.064 4.320 -0.001 0.000 0.311 381 A C -1.008 176.451 177.584 -0.209 0.000 1.068 381 A CA -0.489 51.438 52.037 -0.183 0.000 0.744 381 A CB 1.439 20.352 19.000 -0.146 0.000 1.239 381 A HN 1.260 nan 8.150 nan 0.000 0.435 382 V N 3.147 122.922 119.914 -0.233 0.000 2.417 382 V HA 0.548 4.667 4.120 -0.001 0.000 0.291 382 V C -0.676 175.489 176.094 0.118 0.000 1.024 382 V CA -0.269 61.961 62.300 -0.117 0.000 0.861 382 V CB 1.113 32.714 31.823 -0.372 0.000 0.985 382 V HN 0.761 nan 8.190 nan 0.000 0.436 383 L N 4.792 126.107 121.223 0.153 0.000 2.341 383 L HA 0.807 5.147 4.340 -0.001 0.000 0.267 383 L C -0.739 176.330 176.870 0.332 0.000 1.009 383 L CA -0.154 54.699 54.840 0.021 0.000 0.819 383 L CB 1.916 43.902 42.059 -0.121 0.000 1.323 383 L HN 0.836 nan 8.230 nan 0.000 0.425 384 W N 0.166 121.488 121.300 0.036 0.000 3.083 384 W HA 0.577 5.237 4.660 -0.001 0.000 0.333 384 W C -1.007 175.535 176.519 0.038 0.000 1.217 384 W CA -0.769 56.613 57.345 0.061 0.000 1.170 384 W CB 1.292 30.805 29.460 0.087 0.000 1.437 384 W HN 0.451 nan 8.180 nan 0.000 0.557 385 N N 2.757 121.593 118.700 0.226 0.000 2.841 385 N HA 0.212 4.951 4.740 -0.001 0.000 0.257 385 N C -1.556 174.057 175.510 0.171 0.000 1.396 385 N CA -0.543 52.571 53.050 0.107 0.000 0.823 385 N CB 0.563 39.088 38.487 0.063 0.000 1.162 385 N HN 0.598 nan 8.380 nan 0.000 0.503 386 L N 3.250 124.612 121.223 0.232 0.000 2.410 386 L HA 0.278 4.617 4.340 -0.001 0.000 0.273 386 L C -1.018 175.924 176.870 0.120 0.000 1.144 386 L CA 0.363 55.323 54.840 0.200 0.000 0.863 386 L CB 0.931 43.118 42.059 0.215 0.000 1.140 386 L HN 0.104 nan 8.230 nan 0.000 0.463 387 V N 7.481 127.461 119.914 0.109 0.000 2.462 387 V HA 0.212 4.332 4.120 -0.001 0.000 0.288 387 V C 0.653 176.794 176.094 0.078 0.000 1.020 387 V CA -0.288 62.057 62.300 0.076 0.000 0.857 387 V CB 1.404 33.262 31.823 0.058 0.000 1.013 387 V HN 0.886 nan 8.190 nan 0.000 0.431 388 M N 1.866 121.511 119.600 0.076 0.000 2.556 388 M HA 0.187 4.667 4.480 -0.001 0.000 0.245 388 M C 0.768 177.091 176.300 0.038 0.000 1.128 388 M CA 0.401 55.743 55.300 0.071 0.000 1.069 388 M CB 0.120 32.775 32.600 0.091 0.000 1.469 388 M HN 0.686 nan 8.290 nan 0.000 0.494 389 E N 1.590 121.809 120.200 0.031 0.000 2.318 389 E HA 0.365 4.715 4.350 -0.001 0.000 0.265 389 E C -0.821 175.788 176.600 0.015 0.000 1.069 389 E CA -0.449 55.961 56.400 0.017 0.000 0.893 389 E CB 1.132 30.839 29.700 0.013 0.000 1.076 389 E HN -0.006 nan 8.360 nan 0.000 0.414 390 K N -0.043 120.361 120.400 0.007 0.000 2.168 390 K HA 0.558 4.878 4.320 -0.001 0.000 0.258 390 K C 0.154 176.759 176.600 0.007 0.000 1.010 390 K CA 0.831 57.122 56.287 0.007 0.000 0.929 390 K CB 0.973 33.472 32.500 -0.002 0.000 0.998 390 K HN 0.836 nan 8.250 nan 0.000 0.479 391 G N 0.701 109.506 108.800 0.009 0.000 2.355 391 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.619 391 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.619 391 G C -1.368 173.537 174.900 0.009 0.000 1.337 391 G CA -0.915 44.189 45.100 0.006 0.000 0.993 391 G HN 0.426 nan 8.290 nan 0.000 0.599 392 E N -0.763 119.439 120.200 0.003 0.000 2.303 392 E HA 0.666 5.016 4.350 -0.001 0.000 0.254 392 E C 1.267 177.867 176.600 0.000 0.000 0.979 392 E CA 0.045 56.445 56.400 0.001 0.000 0.843 392 E CB 1.698 31.394 29.700 -0.006 0.000 1.245 392 E HN 1.952 nan 8.360 nan 0.000 0.413 393 G N 0.765 109.564 108.800 -0.003 0.000 3.099 393 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.331 393 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.331 393 G C 0.528 175.430 174.900 0.003 0.000 1.216 393 G CA 0.559 45.657 45.100 -0.003 0.000 0.977 393 G HN 0.629 nan 8.290 nan 0.000 0.600 394 L N 0.448 121.673 121.223 0.003 0.000 3.833 394 L HA -0.173 4.166 4.340 -0.001 0.000 0.447 394 L C 1.283 178.157 176.870 0.007 0.000 1.213 394 L CA 0.729 55.573 54.840 0.006 0.000 0.801 394 L CB -2.112 39.955 42.059 0.013 0.000 1.676 394 L HN 1.152 nan 8.230 nan 0.000 0.883 395 T N -2.199 112.355 114.554 0.002 0.000 2.907 395 T HA 0.406 4.756 4.350 -0.001 0.000 0.298 395 T C 0.017 174.712 174.700 -0.008 0.000 1.017 395 T CA -0.742 61.358 62.100 -0.001 0.000 1.118 395 T CB 2.134 70.999 68.868 -0.004 0.000 0.948 395 T HN 0.325 nan 8.240 nan 0.000 0.531 396 K N 2.246 122.638 120.400 -0.014 0.000 2.450 396 K HA 0.292 4.611 4.320 -0.001 0.000 0.257 396 K C -0.531 176.046 176.600 -0.039 0.000 0.953 396 K CA -0.570 55.700 56.287 -0.028 0.000 0.844 396 K CB 1.405 33.883 32.500 -0.036 0.000 1.103 396 K HN 0.831 nan 8.250 nan 0.000 0.429 397 E N 3.558 123.734 120.200 -0.040 0.000 2.259 397 E HA 0.214 4.564 4.350 -0.001 0.000 0.281 397 E C -1.249 175.309 176.600 -0.070 0.000 1.027 397 E CA -0.758 55.612 56.400 -0.050 0.000 0.838 397 E CB 1.166 30.844 29.700 -0.037 0.000 1.066 397 E HN 0.334 nan 8.360 nan 0.000 0.401 398 V N 5.549 125.408 119.914 -0.093 0.000 2.378 398 V HA 0.189 4.309 4.120 -0.001 0.000 0.288 398 V C -0.408 175.597 176.094 -0.149 0.000 1.016 398 V CA -0.901 61.327 62.300 -0.120 0.000 0.840 398 V CB 1.436 33.174 31.823 -0.140 0.000 0.994 398 V HN 0.702 nan 8.190 nan 0.000 0.431 399 Q N 4.467 124.174 119.800 -0.156 0.000 2.303 399 Q HA 0.563 4.903 4.340 -0.001 0.000 0.257 399 Q C -1.203 174.642 176.000 -0.258 0.000 0.941 399 Q CA -0.684 54.977 55.803 -0.237 0.000 0.931 399 Q CB 2.639 31.299 28.738 -0.129 0.000 1.215 399 Q HN 0.476 nan 8.270 nan 0.000 0.437 400 L N 2.876 123.902 121.223 -0.329 0.000 2.325 400 L HA 0.377 4.717 4.340 -0.001 0.000 0.281 400 L C -0.902 175.823 176.870 -0.243 0.000 1.004 400 L CA -0.651 54.032 54.840 -0.262 0.000 0.823 400 L CB 2.102 44.026 42.059 -0.224 0.000 1.236 400 L HN 0.361 nan 8.230 nan 0.000 0.415 401 V N 6.269 126.085 119.914 -0.163 0.000 2.370 401 V HA 0.505 4.625 4.120 -0.001 0.000 0.283 401 V C -0.021 176.020 176.094 -0.089 0.000 1.023 401 V CA -0.384 61.869 62.300 -0.079 0.000 0.857 401 V CB 1.504 33.314 31.823 -0.022 0.000 0.985 401 V HN 0.538 nan 8.190 nan 0.000 0.443 402 I N 7.420 127.952 120.570 -0.064 0.000 2.545 402 I HA 0.463 4.632 4.170 -0.001 0.000 0.292 402 I C -2.436 173.659 176.117 -0.036 0.000 1.040 402 I CA -2.122 59.141 61.300 -0.062 0.000 1.068 402 I CB 3.282 41.240 38.000 -0.070 0.000 1.251 402 I HN 0.446 nan 8.210 nan 0.000 0.424 403 P HA 0.252 nan 4.420 nan 0.000 0.287 403 P C -0.988 176.304 177.300 -0.014 0.000 1.294 403 P CA -0.287 62.803 63.100 -0.018 0.000 0.776 403 P CB 1.507 33.198 31.700 -0.015 0.000 0.889 404 V N 2.995 122.904 119.914 -0.009 0.000 2.567 404 V HA 0.125 4.245 4.120 -0.001 0.000 0.298 404 V C 1.184 177.279 176.094 0.000 0.000 1.047 404 V CA 0.012 62.309 62.300 -0.004 0.000 0.880 404 V CB 1.674 33.493 31.823 -0.006 0.000 1.009 404 V HN 0.566 nan 8.190 nan 0.000 0.429 405 S N 3.555 119.257 115.700 0.003 0.000 2.528 405 S HA 0.138 4.608 4.470 -0.001 0.000 0.219 405 S C 0.627 175.231 174.600 0.007 0.000 0.985 405 S CA 0.121 58.323 58.200 0.004 0.000 0.914 405 S CB 0.141 63.343 63.200 0.005 0.000 0.776 405 S HN 0.828 nan 8.310 nan 0.000 0.526 406 E N 1.971 122.176 120.200 0.009 0.000 1.941 406 E HA 0.195 4.544 4.350 -0.001 0.000 0.275 406 E C 1.050 177.658 176.600 0.013 0.000 1.113 406 E CA 0.013 56.421 56.400 0.012 0.000 0.878 406 E CB 0.970 30.680 29.700 0.016 0.000 1.070 406 E HN 0.323 nan 8.360 nan 0.000 0.399 407 S N 2.837 118.544 115.700 0.012 0.000 2.434 407 S HA -0.281 4.189 4.470 -0.001 0.000 0.243 407 S C 0.826 175.435 174.600 0.015 0.000 1.045 407 S CA 1.138 59.345 58.200 0.011 0.000 1.019 407 S CB -0.038 63.168 63.200 0.010 0.000 0.811 407 S HN 0.527 nan 8.310 nan 0.000 0.485 408 A N -0.411 122.422 122.820 0.021 0.000 2.454 408 A HA 0.792 5.111 4.320 -0.001 0.000 0.302 408 A C -1.032 176.578 177.584 0.042 0.000 1.079 408 A CA -0.582 51.472 52.037 0.029 0.000 0.731 408 A CB 2.262 21.280 19.000 0.030 0.000 1.299 408 A HN 0.501 nan 8.150 nan 0.000 0.413 409 V N 1.530 121.476 119.914 0.053 0.000 2.760 409 V HA 0.503 4.622 4.120 -0.001 0.000 0.309 409 V C -1.522 174.648 176.094 0.126 0.000 1.077 409 V CA -0.423 61.919 62.300 0.069 0.000 0.910 409 V CB 1.877 33.716 31.823 0.026 0.000 1.008 409 V HN 0.846 nan 8.190 nan 0.000 0.424 410 F N 6.462 126.401 119.950 -0.018 0.000 2.405 410 F HA 0.675 5.202 4.527 -0.001 0.000 0.355 410 F C -0.241 175.542 175.800 -0.029 0.000 1.121 410 F CA -0.850 57.137 58.000 -0.022 0.000 1.112 410 F CB 0.758 39.747 39.000 -0.019 0.000 1.126 410 F HN 0.309 nan 8.300 nan 0.000 0.481 411 I N 6.168 126.400 120.570 -0.563 0.000 2.404 411 I HA 0.376 4.546 4.170 -0.001 0.000 0.293 411 I C -0.697 174.924 176.117 -0.826 0.000 0.992 411 I CA -0.794 60.195 61.300 -0.518 0.000 1.149 411 I CB 1.809 39.640 38.000 -0.282 0.000 1.315 411 I HN 0.506 nan 8.210 nan 0.000 0.446 412 K N 6.707 126.752 120.400 -0.593 0.000 2.426 412 K HA 0.604 4.923 4.320 -0.001 0.000 0.254 412 K C -1.133 175.302 176.600 -0.276 0.000 0.936 412 K CA -0.790 55.226 56.287 -0.451 0.000 0.801 412 K CB 1.943 34.258 32.500 -0.308 0.000 1.139 412 K HN 0.630 nan 8.250 nan 0.000 0.424 413 R N 3.450 123.816 120.500 -0.224 0.000 2.561 413 R HA 0.276 4.615 4.340 -0.001 0.000 0.297 413 R C -1.262 174.931 176.300 -0.179 0.000 0.969 413 R CA -0.511 55.467 56.100 -0.202 0.000 0.879 413 R CB 1.671 31.874 30.300 -0.160 0.000 1.178 413 R HN 0.675 nan 8.270 nan 0.000 0.445 414 Q N 4.402 124.040 119.800 -0.270 0.000 2.333 414 Q HA 0.376 4.715 4.340 -0.001 0.000 0.267 414 Q C -0.774 175.137 176.000 -0.149 0.000 1.012 414 Q CA -1.053 54.626 55.803 -0.207 0.000 0.824 414 Q CB 2.471 31.041 28.738 -0.281 0.000 1.290 414 Q HN 0.583 nan 8.270 nan 0.000 0.449 415 I N 0.220 120.840 120.570 0.083 0.000 2.465 415 I HA 0.625 4.795 4.170 -0.001 0.000 0.291 415 I C -0.786 175.503 176.117 0.286 0.000 1.014 415 I CA -0.927 60.487 61.300 0.190 0.000 1.093 415 I CB 1.824 39.911 38.000 0.145 0.000 1.267 415 I HN 0.358 nan 8.210 nan 0.000 0.431 416 V N 5.160 125.272 119.914 0.330 0.000 2.555 416 V HA 0.904 5.023 4.120 -0.001 0.000 0.302 416 V C -0.697 175.501 176.094 0.172 0.000 1.038 416 V CA 0.127 62.520 62.300 0.156 0.000 0.887 416 V CB 1.154 32.931 31.823 -0.076 0.000 0.991 416 V HN 1.251 nan 8.190 nan 0.000 0.434 417 N N 2.596 121.380 118.700 0.141 0.000 3.687 417 N HA 0.303 5.042 4.740 -0.001 0.000 0.348 417 N C 0.453 176.009 175.510 0.076 0.000 1.430 417 N CA -0.133 52.985 53.050 0.113 0.000 0.697 417 N CB 0.200 38.756 38.487 0.116 0.000 3.045 417 N HN 0.378 nan 8.380 nan 0.000 0.516 418 E N -0.350 119.877 120.200 0.045 0.000 2.216 418 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 418 E C 1.202 177.781 176.600 -0.035 0.000 0.988 418 E CA 0.899 57.322 56.400 0.038 0.000 0.834 418 E CB 0.140 29.859 29.700 0.032 0.000 0.772 418 E HN 0.705 nan 8.360 nan 0.000 0.479 419 Q N -0.803 118.909 119.800 -0.147 0.000 2.200 419 Q HA 0.008 4.348 4.340 -0.001 0.000 0.197 419 Q C -0.004 175.799 176.000 -0.328 0.000 0.953 419 Q CA 0.347 55.934 55.803 -0.360 0.000 0.851 419 Q CB 0.420 28.752 28.738 -0.676 0.000 0.938 419 Q HN 0.153 nan 8.270 nan 0.000 0.488 420 Y N -1.089 119.233 120.300 0.037 0.000 2.446 420 Y HA 0.468 5.017 4.550 -0.001 0.000 0.338 420 Y C 0.885 176.792 175.900 0.012 0.000 1.055 420 Y CA -0.580 57.552 58.100 0.052 0.000 1.101 420 Y CB 2.176 40.692 38.460 0.092 0.000 1.221 420 Y HN 0.302 nan 8.280 nan 0.000 0.460 421 G N 2.147 111.051 108.800 0.174 0.000 2.225 421 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.267 421 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.267 421 G C -0.374 174.525 174.900 -0.000 0.000 1.024 421 G CA 0.566 45.632 45.100 -0.057 0.000 0.784 421 G HN 0.762 nan 8.290 nan 0.000 0.507 422 N N -0.712 118.033 118.700 0.075 0.000 2.617 422 N HA 0.600 5.340 4.740 -0.001 0.000 0.263 422 N C 1.205 176.753 175.510 0.063 0.000 1.074 422 N CA 0.143 53.238 53.050 0.075 0.000 0.841 422 N CB 0.478 39.017 38.487 0.087 0.000 1.221 422 N HN 0.257 nan 8.380 nan 0.000 0.529 423 A N 2.608 125.452 122.820 0.039 0.000 1.970 423 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 423 A C 1.765 179.274 177.584 -0.125 0.000 1.170 423 A CA 0.402 52.466 52.037 0.044 0.000 0.645 423 A CB -0.627 18.500 19.000 0.211 0.000 0.816 423 A HN 0.898 nan 8.150 nan 0.000 0.447 424 W N 1.162 122.066 121.300 -0.660 0.000 2.318 424 W HA -0.242 4.418 4.660 -0.001 0.000 0.313 424 W C 2.359 178.852 176.519 -0.044 0.000 1.221 424 W CA 2.271 59.237 57.345 -0.631 0.000 1.266 424 W CB -0.263 28.859 29.460 -0.564 0.000 1.150 424 W HN 0.304 nan 8.180 nan 0.000 0.496 425 R N -0.071 120.366 120.500 -0.107 0.000 2.083 425 R HA -0.178 4.161 4.340 -0.001 0.000 0.237 425 R C 1.852 178.044 176.300 -0.180 0.000 1.137 425 R CA 2.319 58.267 56.100 -0.252 0.000 0.951 425 R CB -0.749 29.495 30.300 -0.092 0.000 0.851 425 R HN 0.218 nan 8.270 nan 0.000 0.434 426 V N -0.198 119.688 119.914 -0.046 0.000 2.667 426 V HA -0.188 3.932 4.120 -0.001 0.000 0.252 426 V C 1.829 177.952 176.094 0.049 0.000 1.065 426 V CA 1.468 63.769 62.300 0.000 0.000 1.083 426 V CB -0.619 31.237 31.823 0.055 0.000 0.692 426 V HN 0.533 nan 8.190 nan 0.000 0.468 427 W N 1.640 122.882 121.300 -0.096 0.000 2.379 427 W HA -0.173 4.487 4.660 -0.001 0.000 0.307 427 W C 2.309 178.769 176.519 -0.098 0.000 1.200 427 W CA 1.668 59.004 57.345 -0.016 0.000 1.297 427 W CB -0.277 29.261 29.460 0.130 0.000 1.140 427 W HN 0.069 nan 8.180 nan 0.000 0.507 428 K N 0.092 120.246 120.400 -0.410 0.000 2.052 428 K HA -0.313 4.007 4.320 -0.001 0.000 0.215 428 K C 2.142 178.484 176.600 -0.431 0.000 1.053 428 K CA 2.823 58.735 56.287 -0.624 0.000 0.934 428 K CB -0.585 31.578 32.500 -0.561 0.000 0.717 428 K HN 0.318 nan 8.250 nan 0.000 0.450 429 Q N -0.367 119.269 119.800 -0.273 0.000 2.291 429 Q HA -0.062 4.278 4.340 -0.001 0.000 0.205 429 Q C 1.790 177.692 176.000 -0.164 0.000 0.970 429 Q CA 1.114 56.804 55.803 -0.188 0.000 0.876 429 Q CB -0.002 28.662 28.738 -0.124 0.000 0.935 429 Q HN 0.379 nan 8.270 nan 0.000 0.455 430 M N -1.065 118.430 119.600 -0.174 0.000 2.619 430 M HA 0.073 4.553 4.480 -0.001 0.000 0.251 430 M C 0.671 176.868 176.300 -0.171 0.000 1.106 430 M CA 0.831 56.054 55.300 -0.128 0.000 1.086 430 M CB 0.596 33.158 32.600 -0.064 0.000 1.465 430 M HN 0.396 nan 8.290 nan 0.000 0.506 431 G N 0.997 109.637 108.800 -0.266 0.000 2.141 431 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.164 431 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.164 431 G C 0.017 174.681 174.900 -0.393 0.000 1.009 431 G CA -0.472 44.472 45.100 -0.261 0.000 0.677 431 G HN 0.429 nan 8.290 nan 0.000 0.508 432 R N -1.131 118.923 120.500 -0.744 0.000 3.109 432 R HA -0.162 4.177 4.340 -0.001 0.000 0.241 432 R C -2.034 174.000 176.300 -0.445 0.000 0.882 432 R CA 0.896 56.231 56.100 -1.275 0.000 0.604 432 R CB -1.434 28.221 30.300 -1.074 0.000 1.040 432 R HN 0.526 nan 8.270 nan 0.000 0.480 433 P HA -0.061 nan 4.420 nan 0.000 0.263 433 P C 0.138 177.541 177.300 0.172 0.000 1.195 433 P CA 0.351 63.468 63.100 0.029 0.000 0.762 433 P CB 0.565 32.310 31.700 0.074 0.000 0.799 434 R N 1.976 122.400 120.500 -0.128 0.000 2.115 434 R HA 0.056 4.396 4.340 -0.001 0.000 0.226 434 R C 0.214 176.214 176.300 -0.500 0.000 1.100 434 R CA 1.222 57.053 56.100 -0.447 0.000 0.980 434 R CB -0.135 29.422 30.300 -1.239 0.000 0.875 434 R HN 0.435 nan 8.270 nan 0.000 0.445 435 F N 0.867 120.895 119.950 0.130 0.000 2.646 435 F HA 0.360 4.886 4.527 -0.001 0.000 0.336 435 F C -2.299 173.545 175.800 0.074 0.000 1.437 435 F CA -3.537 54.515 58.000 0.087 0.000 1.142 435 F CB 0.322 39.364 39.000 0.070 0.000 1.530 435 F HN -0.228 nan 8.300 nan 0.000 0.591 436 P HA 0.258 nan 4.420 nan 0.000 0.274 436 P C 0.258 177.608 177.300 0.084 0.000 1.231 436 P CA -0.310 62.846 63.100 0.094 0.000 0.790 436 P CB 0.867 32.585 31.700 0.030 0.000 0.951 437 S N 1.356 117.100 115.700 0.073 0.000 2.596 437 S HA 0.136 4.606 4.470 -0.001 0.000 0.260 437 S C 1.307 175.939 174.600 0.053 0.000 1.336 437 S CA -0.316 57.925 58.200 0.069 0.000 0.993 437 S CB 0.510 63.744 63.200 0.056 0.000 0.923 437 S HN 0.324 nan 8.310 nan 0.000 0.567 438 R N 0.504 121.044 120.500 0.067 0.000 2.083 438 R HA -0.147 4.192 4.340 -0.001 0.000 0.237 438 R C 2.650 178.977 176.300 0.045 0.000 1.137 438 R CA 2.133 58.274 56.100 0.068 0.000 0.951 438 R CB -0.549 29.793 30.300 0.069 0.000 0.851 438 R HN 0.696 nan 8.270 nan 0.000 0.434 439 Q N -0.227 119.598 119.800 0.041 0.000 2.096 439 Q HA -0.120 4.219 4.340 -0.001 0.000 0.204 439 Q C 2.056 178.078 176.000 0.035 0.000 0.982 439 Q CA 1.993 57.818 55.803 0.037 0.000 0.850 439 Q CB -0.291 28.468 28.738 0.034 0.000 0.901 439 Q HN 0.398 nan 8.270 nan 0.000 0.422 440 A N -0.172 122.668 122.820 0.033 0.000 1.898 440 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 440 A C 2.330 179.931 177.584 0.028 0.000 1.181 440 A CA 1.345 53.405 52.037 0.039 0.000 0.620 440 A CB -0.787 18.241 19.000 0.047 0.000 0.819 440 A HN 0.227 nan 8.150 nan 0.000 0.442 441 V N 0.148 120.048 119.914 -0.024 0.000 2.332 441 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 441 V C 2.664 178.760 176.094 0.005 0.000 1.055 441 V CA 2.309 64.561 62.300 -0.080 0.000 1.038 441 V CB -0.651 31.062 31.823 -0.184 0.000 0.651 441 V HN 0.485 nan 8.190 nan 0.000 0.450 442 E N -0.059 120.158 120.200 0.028 0.000 2.072 442 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 442 E C 2.391 179.021 176.600 0.050 0.000 0.985 442 E CA 1.662 58.088 56.400 0.042 0.000 0.801 442 E CB -0.725 29.001 29.700 0.043 0.000 0.750 442 E HN 0.558 nan 8.360 nan 0.000 0.452 443 T N 1.403 115.989 114.554 0.053 0.000 2.746 443 T HA -0.075 4.274 4.350 -0.001 0.000 0.267 443 T C 1.964 176.713 174.700 0.081 0.000 1.039 443 T CA 0.745 62.882 62.100 0.063 0.000 1.142 443 T CB -0.199 68.704 68.868 0.059 0.000 0.866 443 T HN 0.105 nan 8.240 nan 0.000 0.444 444 L N 0.609 121.887 121.223 0.092 0.000 2.079 444 L HA -0.109 4.231 4.340 -0.001 0.000 0.210 444 L C 2.830 179.774 176.870 0.123 0.000 1.081 444 L CA 1.430 56.350 54.840 0.134 0.000 0.752 444 L CB -0.461 41.700 42.059 0.170 0.000 0.896 444 L HN 0.227 nan 8.230 nan 0.000 0.433 445 R N -0.132 120.419 120.500 0.085 0.000 2.093 445 R HA -0.144 4.196 4.340 -0.001 0.000 0.224 445 R C 2.219 178.566 176.300 0.079 0.000 1.101 445 R CA 1.022 57.164 56.100 0.070 0.000 0.979 445 R CB -0.105 30.221 30.300 0.043 0.000 0.877 445 R HN 0.373 nan 8.270 nan 0.000 0.441 446 Q N 0.013 119.859 119.800 0.077 0.000 2.096 446 Q HA -0.150 4.190 4.340 -0.001 0.000 0.204 446 Q C 2.061 178.121 176.000 0.101 0.000 0.982 446 Q CA 1.856 57.706 55.803 0.079 0.000 0.850 446 Q CB 0.072 28.853 28.738 0.071 0.000 0.901 446 Q HN 0.241 nan 8.270 nan 0.000 0.422 447 V N 0.037 120.017 119.914 0.110 0.000 2.591 447 V HA -0.123 3.997 4.120 -0.001 0.000 0.249 447 V C 1.890 178.071 176.094 0.144 0.000 1.053 447 V CA 1.396 63.773 62.300 0.129 0.000 1.068 447 V CB -0.232 31.660 31.823 0.115 0.000 0.689 447 V HN 0.369 nan 8.190 nan 0.000 0.462 448 A N -1.103 121.806 122.820 0.147 0.000 2.168 448 A HA -0.014 4.305 4.320 -0.001 0.000 0.215 448 A C 1.183 178.915 177.584 0.248 0.000 1.152 448 A CA 0.396 52.544 52.037 0.185 0.000 0.716 448 A CB -0.233 18.874 19.000 0.179 0.000 0.794 448 A HN 0.523 nan 8.150 nan 0.000 0.465 449 Q N 0.523 120.445 119.800 0.205 0.000 2.364 449 Q HA 0.271 4.611 4.340 -0.001 0.000 0.267 449 Q C -2.501 173.593 176.000 0.158 0.000 0.999 449 Q CA -2.235 53.712 55.803 0.240 0.000 0.886 449 Q CB -0.186 28.642 28.738 0.151 0.000 1.243 449 Q HN 0.226 nan 8.270 nan 0.000 0.415 450 P HA 0.007 nan 4.420 nan 0.000 0.272 450 P C -0.338 177.005 177.300 0.070 0.000 1.223 450 P CA -0.126 63.041 63.100 0.112 0.000 0.784 450 P CB 0.461 32.360 31.700 0.331 0.000 0.923 451 H N 1.742 120.777 119.070 -0.058 0.000 2.803 451 H HA 0.197 4.753 4.556 -0.001 0.000 0.330 451 H C -0.819 174.419 175.328 -0.151 0.000 1.057 451 H CA 0.223 56.114 56.048 -0.263 0.000 1.458 451 H CB 0.479 29.767 29.762 -0.790 0.000 1.470 451 H HN 0.049 nan 8.280 nan 0.000 0.560 452 V N 7.324 126.904 119.914 -0.557 0.000 2.581 452 V HA 0.353 4.473 4.120 -0.001 0.000 0.303 452 V C 0.068 176.003 176.094 -0.264 0.000 1.041 452 V CA -0.630 61.510 62.300 -0.267 0.000 0.907 452 V CB 1.692 33.411 31.823 -0.173 0.000 0.994 452 V HN 0.745 nan 8.190 nan 0.000 0.442 453 M N 3.739 123.284 119.600 -0.092 0.000 2.446 453 M HA 0.701 5.180 4.480 -0.001 0.000 0.294 453 M C -0.540 175.695 176.300 -0.108 0.000 1.158 453 M CA -0.420 54.854 55.300 -0.044 0.000 0.899 453 M CB 2.733 35.343 32.600 0.016 0.000 1.687 453 M HN 0.769 nan 8.290 nan 0.000 0.455 454 T N -1.108 113.388 114.554 -0.095 0.000 2.896 454 T HA 0.898 5.248 4.350 -0.001 0.000 0.297 454 T C -1.183 173.448 174.700 -0.116 0.000 1.108 454 T CA -0.860 61.127 62.100 -0.188 0.000 1.004 454 T CB 2.528 71.364 68.868 -0.053 0.000 1.159 454 T HN 0.865 nan 8.240 nan 0.000 0.499 455 E N 0.274 120.362 120.200 -0.185 0.000 2.388 455 E HA 0.363 4.712 4.350 -0.001 0.000 0.280 455 E C -1.440 175.171 176.600 0.017 0.000 1.019 455 E CA -1.074 55.301 56.400 -0.041 0.000 0.806 455 E CB 1.608 31.279 29.700 -0.048 0.000 1.246 455 E HN 0.713 nan 8.360 nan 0.000 0.443 456 Q N 1.925 121.786 119.800 0.102 0.000 2.274 456 Q HA 0.338 4.678 4.340 -0.001 0.000 0.256 456 Q C -1.003 175.025 176.000 0.045 0.000 0.927 456 Q CA -0.636 55.235 55.803 0.112 0.000 0.939 456 Q CB 1.284 30.089 28.738 0.112 0.000 1.201 456 Q HN 0.516 nan 8.270 nan 0.000 0.426 457 R N 3.229 123.748 120.500 0.032 0.000 2.534 457 R HA 0.404 4.743 4.340 -0.001 0.000 0.301 457 R C -0.994 175.318 176.300 0.020 0.000 0.961 457 R CA -0.610 55.499 56.100 0.016 0.000 0.871 457 R CB 1.204 31.503 30.300 -0.003 0.000 1.170 457 R HN 0.622 nan 8.270 nan 0.000 0.446 458 R N 1.752 122.262 120.500 0.017 0.000 2.490 458 R HA 0.322 4.661 4.340 -0.001 0.000 0.280 458 R C -0.562 175.744 176.300 0.010 0.000 1.077 458 R CA -0.091 56.017 56.100 0.014 0.000 1.065 458 R CB 1.410 31.717 30.300 0.011 0.000 1.003 458 R HN 0.576 nan 8.270 nan 0.000 0.470 459 A N 2.280 125.106 122.820 0.009 0.000 2.294 459 A HA 0.246 4.565 4.320 -0.001 0.000 0.316 459 A C -0.139 177.447 177.584 0.004 0.000 1.359 459 A CA -0.705 51.336 52.037 0.007 0.000 0.956 459 A CB 0.231 19.235 19.000 0.006 0.000 1.155 459 A HN 0.741 nan 8.150 nan 0.000 0.544 460 T N 0.812 115.367 114.554 0.002 0.000 2.780 460 T HA 0.411 4.761 4.350 -0.001 0.000 0.294 460 T C -0.092 174.605 174.700 -0.004 0.000 0.949 460 T CA -0.215 61.884 62.100 -0.003 0.000 1.074 460 T CB 0.665 69.528 68.868 -0.008 0.000 0.910 460 T HN 0.665 nan 8.240 nan 0.000 0.501 461 D N 1.839 122.235 120.400 -0.005 0.000 2.945 461 D HA -0.186 4.454 4.640 -0.001 0.000 0.225 461 D C 1.160 177.457 176.300 -0.004 0.000 1.158 461 D CA 1.348 55.345 54.000 -0.006 0.000 0.805 461 D CB -1.514 39.280 40.800 -0.010 0.000 1.098 461 D HN 1.462 nan 8.370 nan 0.000 0.426 462 G N -1.122 107.677 108.800 -0.002 0.000 2.225 462 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.267 462 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.267 462 G C 0.188 175.087 174.900 -0.002 0.000 1.024 462 G CA 0.510 45.609 45.100 -0.001 0.000 0.784 462 G HN 0.577 nan 8.290 nan 0.000 0.507 463 V N -0.116 119.798 119.914 -0.000 0.000 2.789 463 V HA 0.731 4.851 4.120 -0.001 0.000 0.311 463 V C -0.039 176.061 176.094 0.010 0.000 1.073 463 V CA -0.918 61.383 62.300 0.002 0.000 0.921 463 V CB 2.153 33.979 31.823 0.004 0.000 1.009 463 V HN 0.278 nan 8.190 nan 0.000 0.426 464 I N 3.889 124.464 120.570 0.007 0.000 2.433 464 I HA 0.429 4.599 4.170 -0.001 0.000 0.292 464 I C -0.503 175.634 176.117 0.033 0.000 1.001 464 I CA -0.320 60.988 61.300 0.013 0.000 1.119 464 I CB 1.331 39.322 38.000 -0.015 0.000 1.289 464 I HN 0.666 nan 8.210 nan 0.000 0.438 465 H N 8.191 127.230 119.070 -0.050 0.000 2.638 465 H HA 0.403 4.959 4.556 -0.001 0.000 0.303 465 H C -1.583 173.709 175.328 -0.060 0.000 1.034 465 H CA -0.601 55.413 56.048 -0.057 0.000 1.225 465 H CB 0.974 30.706 29.762 -0.050 0.000 1.394 465 H HN 0.464 nan 8.280 nan 0.000 0.477 466 L N 4.296 125.300 121.223 -0.366 0.000 2.257 466 L HA 0.174 4.513 4.340 -0.001 0.000 0.290 466 L C 0.406 177.047 176.870 -0.382 0.000 1.044 466 L CA -0.464 54.205 54.840 -0.286 0.000 0.810 466 L CB 1.408 43.344 42.059 -0.206 0.000 1.193 466 L HN 0.493 nan 8.230 nan 0.000 0.425 467 S N 4.797 120.354 115.700 -0.238 0.000 2.430 467 S HA 0.533 5.003 4.470 -0.001 0.000 0.289 467 S C -0.169 174.359 174.600 -0.119 0.000 1.143 467 S CA -0.350 57.752 58.200 -0.164 0.000 1.067 467 S CB 0.138 63.310 63.200 -0.048 0.000 0.964 467 S HN 0.337 nan 8.310 nan 0.000 0.485 468 I N 4.404 124.901 120.570 -0.123 0.000 2.437 468 I HA 0.299 4.469 4.170 -0.001 0.000 0.279 468 I C -0.700 175.373 176.117 -0.073 0.000 1.028 468 I CA -0.651 60.589 61.300 -0.099 0.000 1.142 468 I CB 1.585 39.514 38.000 -0.119 0.000 1.266 468 I HN 0.211 nan 8.210 nan 0.000 0.461 469 V N 7.213 127.098 119.914 -0.049 0.000 2.348 469 V HA 0.337 4.456 4.120 -0.001 0.000 0.270 469 V C 0.283 176.368 176.094 -0.015 0.000 1.037 469 V CA -0.381 61.900 62.300 -0.031 0.000 0.872 469 V CB 1.049 32.859 31.823 -0.021 0.000 1.002 469 V HN 0.484 nan 8.190 nan 0.000 0.464 470 L N 5.065 126.280 121.223 -0.013 0.000 2.289 470 L HA 0.547 4.887 4.340 -0.001 0.000 0.285 470 L C 0.695 177.577 176.870 0.021 0.000 1.049 470 L CA -0.046 54.801 54.840 0.012 0.000 0.804 470 L CB 1.870 43.932 42.059 0.004 0.000 1.195 470 L HN 0.767 nan 8.230 nan 0.000 0.428 471 S N 2.218 117.942 115.700 0.040 0.000 2.690 471 S HA 0.342 4.811 4.470 -0.001 0.000 0.285 471 S C -0.173 174.456 174.600 0.047 0.000 1.135 471 S CA -0.978 57.242 58.200 0.033 0.000 1.020 471 S CB 1.181 64.395 63.200 0.024 0.000 1.159 471 S HN 0.470 nan 8.310 nan 0.000 0.534 472 K N 1.367 121.791 120.400 0.041 0.000 2.472 472 K HA -0.006 4.314 4.320 -0.001 0.000 0.280 472 K C -0.339 176.306 176.600 0.075 0.000 1.028 472 K CA 0.366 56.684 56.287 0.052 0.000 1.045 472 K CB -0.286 32.239 32.500 0.042 0.000 0.902 472 K HN 0.601 nan 8.250 nan 0.000 0.478 473 N N 2.181 120.938 118.700 0.096 0.000 2.735 473 N HA -0.216 4.524 4.740 -0.001 0.000 0.248 473 N C -0.638 174.956 175.510 0.139 0.000 1.083 473 N CA 1.006 54.129 53.050 0.123 0.000 0.703 473 N CB -0.873 37.675 38.487 0.102 0.000 1.005 473 N HN 0.720 nan 8.380 nan 0.000 0.550 474 E N 0.289 120.577 120.200 0.146 0.000 2.283 474 E HA 0.405 4.755 4.350 -0.001 0.000 0.278 474 E C -0.475 176.269 176.600 0.240 0.000 1.027 474 E CA -0.564 55.938 56.400 0.171 0.000 0.843 474 E CB 0.982 30.765 29.700 0.139 0.000 1.062 474 E HN 0.039 nan 8.360 nan 0.000 0.401 475 V N 3.502 123.588 119.914 0.286 0.000 2.513 475 V HA 0.471 4.591 4.120 -0.001 0.000 0.299 475 V C 0.006 176.369 176.094 0.447 0.000 1.035 475 V CA -0.624 61.913 62.300 0.395 0.000 0.889 475 V CB 1.768 33.812 31.823 0.369 0.000 0.988 475 V HN 0.779 nan 8.190 nan 0.000 0.440 476 T N 4.756 119.506 114.554 0.328 0.000 2.933 476 T HA 0.535 4.885 4.350 -0.001 0.000 0.305 476 T C -1.468 173.103 174.700 -0.215 0.000 1.092 476 T CA -0.406 61.719 62.100 0.043 0.000 1.008 476 T CB 1.343 70.213 68.868 0.004 0.000 1.102 476 T HN 0.588 nan 8.240 nan 0.000 0.469 477 L N 6.029 126.817 121.223 -0.726 0.000 2.282 477 L HA 0.681 5.020 4.340 -0.001 0.000 0.288 477 L C -1.058 175.578 176.870 -0.390 0.000 1.033 477 L CA -0.853 53.611 54.840 -0.627 0.000 0.807 477 L CB 0.803 42.261 42.059 -1.001 0.000 1.209 477 L HN 0.684 nan 8.230 nan 0.000 0.423 478 I N 4.403 124.815 120.570 -0.263 0.000 2.465 478 I HA 0.345 4.514 4.170 -0.001 0.000 0.291 478 I C -0.687 175.322 176.117 -0.180 0.000 1.014 478 I CA -0.499 60.674 61.300 -0.212 0.000 1.093 478 I CB 2.163 40.056 38.000 -0.178 0.000 1.267 478 I HN 0.582 nan 8.210 nan 0.000 0.431 479 E N 6.376 126.474 120.200 -0.170 0.000 2.222 479 E HA 0.615 4.964 4.350 -0.001 0.000 0.267 479 E C -1.299 175.228 176.600 -0.122 0.000 0.884 479 E CA -0.677 55.650 56.400 -0.122 0.000 0.764 479 E CB 3.045 32.692 29.700 -0.088 0.000 1.169 479 E HN 0.369 nan 8.360 nan 0.000 0.413 480 I N 2.479 123.003 120.570 -0.076 0.000 2.411 480 I HA 0.236 4.406 4.170 -0.001 0.000 0.284 480 I C -0.453 175.664 176.117 -0.000 0.000 1.012 480 I CA -0.362 60.905 61.300 -0.056 0.000 1.119 480 I CB 1.622 39.587 38.000 -0.059 0.000 1.261 480 I HN 0.399 nan 8.210 nan 0.000 0.448 481 E N 4.084 124.316 120.200 0.053 0.000 2.202 481 E HA 0.328 4.678 4.350 -0.001 0.000 0.272 481 E C -0.604 176.050 176.600 0.090 0.000 0.951 481 E CA -0.731 55.725 56.400 0.094 0.000 0.813 481 E CB 1.320 31.130 29.700 0.184 0.000 1.151 481 E HN 0.488 nan 8.360 nan 0.000 0.398 482 Q N 1.978 121.815 119.800 0.061 0.000 2.300 482 Q HA 0.121 4.461 4.340 -0.001 0.000 0.280 482 Q C -1.036 175.000 176.000 0.059 0.000 1.033 482 Q CA -0.236 55.597 55.803 0.050 0.000 0.903 482 Q CB 0.629 29.387 28.738 0.032 0.000 1.195 482 Q HN 0.284 nan 8.270 nan 0.000 0.386 483 V N 6.114 126.063 119.914 0.057 0.000 2.385 483 V HA 0.226 4.346 4.120 -0.001 0.000 0.269 483 V C 0.233 176.339 176.094 0.020 0.000 1.043 483 V CA -0.186 62.136 62.300 0.037 0.000 0.906 483 V CB 0.951 32.803 31.823 0.048 0.000 0.995 483 V HN 0.756 nan 8.190 nan 0.000 0.467 484 R N 3.248 123.752 120.500 0.007 0.000 2.391 484 R HA 0.208 4.548 4.340 -0.001 0.000 0.310 484 R C -0.395 175.910 176.300 0.009 0.000 1.174 484 R CA -0.506 55.599 56.100 0.008 0.000 1.118 484 R CB 0.210 30.513 30.300 0.005 0.000 1.134 484 R HN 0.685 nan 8.270 nan 0.000 0.524 485 D N 2.044 122.453 120.400 0.016 0.000 2.390 485 D HA -0.014 4.626 4.640 -0.001 0.000 0.249 485 D C 0.313 176.643 176.300 0.049 0.000 1.144 485 D CA 0.421 54.435 54.000 0.024 0.000 0.880 485 D CB 1.033 41.846 40.800 0.021 0.000 1.182 485 D HN 0.503 nan 8.370 nan 0.000 0.451 486 E N 1.264 121.519 120.200 0.093 0.000 2.526 486 E HA 0.018 4.368 4.350 -0.001 0.000 0.208 486 E C 1.353 178.139 176.600 0.310 0.000 0.997 486 E CA -0.006 56.491 56.400 0.162 0.000 0.961 486 E CB 0.447 30.259 29.700 0.186 0.000 1.030 486 E HN 0.434 nan 8.360 nan 0.000 0.483 487 T N 1.305 115.987 114.554 0.212 0.000 2.680 487 T HA -0.247 4.103 4.350 -0.001 0.000 0.268 487 T C 2.098 176.944 174.700 0.242 0.000 1.033 487 T CA 2.031 64.238 62.100 0.177 0.000 1.152 487 T CB -0.314 68.562 68.868 0.014 0.000 0.859 487 T HN 0.291 nan 8.240 nan 0.000 0.452 488 S N 1.319 117.103 115.700 0.140 0.000 2.507 488 S HA -0.100 4.369 4.470 -0.001 0.000 0.235 488 S C 2.036 176.685 174.600 0.083 0.000 0.988 488 S CA 1.383 59.638 58.200 0.093 0.000 0.944 488 S CB -0.783 62.447 63.200 0.051 0.000 0.762 488 S HN 0.732 nan 8.310 nan 0.000 0.526 489 T N -2.594 112.010 114.554 0.083 0.000 3.081 489 T HA 0.161 4.511 4.350 -0.001 0.000 0.255 489 T C 0.155 174.794 174.700 -0.102 0.000 1.113 489 T CA -0.146 61.925 62.100 -0.049 0.000 1.082 489 T CB -0.679 68.090 68.868 -0.164 0.000 0.939 489 T HN 0.431 nan 8.240 nan 0.000 0.506 490 Y N 2.506 122.798 120.300 -0.013 0.000 2.724 490 Y HA 0.498 5.048 4.550 -0.001 0.000 0.332 490 Y C 0.188 176.083 175.900 -0.009 0.000 1.276 490 Y CA -1.278 56.814 58.100 -0.013 0.000 1.597 490 Y CB -0.403 38.048 38.460 -0.016 0.000 1.584 490 Y HN -0.040 nan 8.280 nan 0.000 0.478 491 V N 1.911 121.876 119.914 0.086 0.000 2.521 491 V HA 0.277 4.397 4.120 -0.001 0.000 0.286 491 V C 1.203 177.332 176.094 0.058 0.000 1.034 491 V CA 0.929 63.264 62.300 0.059 0.000 1.045 491 V CB 0.522 32.360 31.823 0.025 0.000 0.974 491 V HN 0.998 nan 8.190 nan 0.000 0.480 492 G N 4.024 112.855 108.800 0.051 0.000 2.176 492 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.253 492 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.253 492 G C 0.209 175.137 174.900 0.047 0.000 0.979 492 G CA 0.250 45.375 45.100 0.041 0.000 0.641 492 G HN 0.856 nan 8.290 nan 0.000 0.530 493 L N 0.866 122.131 121.223 0.070 0.000 2.559 493 L HA 0.461 4.800 4.340 -0.001 0.000 0.282 493 L C -0.390 176.489 176.870 0.014 0.000 1.232 493 L CA 0.863 55.733 54.840 0.049 0.000 0.885 493 L CB 0.582 42.666 42.059 0.041 0.000 1.131 493 L HN 0.173 nan 8.230 nan 0.000 0.498 494 D N 3.038 123.440 120.400 0.003 0.000 2.362 494 D HA 0.093 4.733 4.640 -0.001 0.000 0.232 494 D C -0.063 176.241 176.300 0.007 0.000 1.329 494 D CA -0.406 53.598 54.000 0.006 0.000 0.944 494 D CB 0.803 41.613 40.800 0.016 0.000 1.471 494 D HN 0.583 nan 8.370 nan 0.000 0.533 495 D N 1.595 121.994 120.400 -0.003 0.000 2.263 495 D HA -0.059 4.581 4.640 -0.001 0.000 0.208 495 D C 2.014 178.362 176.300 0.080 0.000 0.971 495 D CA 0.921 54.930 54.000 0.015 0.000 0.867 495 D CB 0.104 40.901 40.800 -0.005 0.000 0.929 495 D HN 0.618 nan 8.370 nan 0.000 0.492 496 G N 0.900 109.735 108.800 0.059 0.000 2.501 496 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.220 496 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.220 496 G C 1.270 176.202 174.900 0.054 0.000 1.114 496 G CA 0.319 45.453 45.100 0.058 0.000 0.757 496 G HN 0.217 nan 8.290 nan 0.000 0.559 497 E N -0.033 120.197 120.200 0.049 0.000 2.445 497 E HA 0.142 4.491 4.350 -0.001 0.000 0.189 497 E C 0.367 177.005 176.600 0.062 0.000 1.069 497 E CA -0.022 56.404 56.400 0.045 0.000 0.871 497 E CB 0.314 30.033 29.700 0.032 0.000 0.991 497 E HN 0.473 nan 8.360 nan 0.000 0.481 498 I N 1.122 121.755 120.570 0.104 0.000 2.392 498 I HA 0.093 4.262 4.170 -0.001 0.000 0.295 498 I C 0.495 176.722 176.117 0.182 0.000 0.985 498 I CA -0.668 60.728 61.300 0.160 0.000 1.221 498 I CB 1.482 39.611 38.000 0.215 0.000 1.366 498 I HN -0.290 nan 8.210 nan 0.000 0.467 499 T N 4.175 118.808 114.554 0.131 0.000 2.822 499 T HA 0.011 4.361 4.350 -0.001 0.000 0.288 499 T C 0.959 175.628 174.700 -0.053 0.000 0.991 499 T CA 1.107 63.236 62.100 0.049 0.000 1.176 499 T CB 0.201 69.092 68.868 0.038 0.000 0.951 499 T HN 1.051 nan 8.240 nan 0.000 0.526 500 S N 2.003 117.598 115.700 -0.175 0.000 1.895 500 S HA -0.189 4.280 4.470 -0.001 0.000 0.245 500 S C 0.063 174.336 174.600 -0.546 0.000 1.057 500 S CA 0.406 58.363 58.200 -0.405 0.000 1.369 500 S CB -2.082 60.765 63.200 -0.588 0.000 1.690 500 S HN 0.664 nan 8.310 nan 0.000 0.555 501 Y N 2.495 122.792 120.300 -0.004 0.000 2.374 501 Y HA 0.792 5.342 4.550 -0.001 0.000 0.322 501 Y C 1.295 177.191 175.900 -0.007 0.000 1.275 501 Y CA 0.068 58.164 58.100 -0.007 0.000 1.307 501 Y CB 1.445 39.899 38.460 -0.010 0.000 1.282 501 Y HN 0.345 nan 8.280 nan 0.000 0.509 502 S N 0.000 115.789 115.700 0.148 0.000 2.498 502 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 502 S CA 0.000 58.246 58.200 0.077 0.000 1.107 502 S CB 0.000 63.226 63.200 0.043 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517