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 2zr1_1_B DATA FIRST_RESID 5 DATA SEQUENCE SKICSSHYEP TVRIGGRDGL cVDVSDNAYN NGNPIILWKc KDQLEVNQLW DATA SEQUENCE TLKSDKTIRS KGKcLTTYGY APGNYVMIYD cSSAVAEATY WDIWDNGTII DATA SEQUENCE NPKSGLVLSA ESSSMGGTLT VQKNDYRMRQ GWRTGNDTSP FVTSIAGFFK DATA SEQUENCE LcMEAHGNSM WLDVcDITKE EQQWAVYPDG SIRPVQNTNN cLTCEEHKQG DATA SEQUENCE ATIVMMGcSN AWASQRWVFK SDGTIYNLYD DMVMDVKSSD PSLKQIILWP DATA SEQUENCE YTGNANQMWA TLF 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.609 174.600 0.016 0.000 1.055 5 S CA 0.000 58.210 58.200 0.016 0.000 1.107 5 S CB 0.000 63.209 63.200 0.014 0.000 0.593 6 K N 0.220 120.631 120.400 0.018 0.000 2.639 6 K HA 0.539 4.859 4.320 -0.000 0.000 0.242 6 K C -0.806 175.805 176.600 0.018 0.000 1.386 6 K CA -0.040 56.258 56.287 0.017 0.000 0.780 6 K CB 0.439 32.951 32.500 0.019 0.000 1.790 6 K HN 0.259 nan 8.250 nan 0.000 0.369 7 I N 1.308 121.891 120.570 0.023 0.000 2.686 7 I HA 0.319 4.489 4.170 -0.000 0.000 0.295 7 I C -1.377 174.758 176.117 0.030 0.000 1.114 7 I CA -0.664 60.650 61.300 0.023 0.000 1.038 7 I CB 1.754 39.767 38.000 0.021 0.000 1.238 7 I HN 0.431 nan 8.210 nan 0.000 0.420 8 C N 4.182 123.499 119.300 0.028 0.000 2.601 8 C HA 0.500 4.960 4.460 -0.000 0.000 0.409 8 C C 0.590 175.602 174.990 0.037 0.000 1.293 8 C CA -0.459 58.582 59.018 0.038 0.000 2.101 8 C CB -0.197 27.561 27.740 0.031 0.000 2.639 8 C HN 0.775 nan 8.230 nan 0.000 0.592 9 S N 1.790 117.520 115.700 0.052 0.000 2.523 9 S HA 0.306 4.776 4.470 -0.000 0.000 0.275 9 S C 0.670 175.212 174.600 -0.098 0.000 1.281 9 S CA -0.434 57.729 58.200 -0.062 0.000 1.050 9 S CB 0.770 63.873 63.200 -0.162 0.000 0.937 9 S HN 0.948 nan 8.310 nan 0.000 0.492 10 S N 0.707 116.307 115.700 -0.167 0.000 2.751 10 S HA 0.168 4.638 4.470 -0.000 0.000 0.247 10 S C 0.310 174.843 174.600 -0.112 0.000 1.103 10 S CA -0.595 57.568 58.200 -0.062 0.000 1.090 10 S CB -0.523 62.683 63.200 0.011 0.000 0.928 10 S HN 0.860 nan 8.310 nan 0.000 0.502 11 H N -1.346 117.634 119.070 -0.151 0.000 2.551 11 H HA 0.374 4.930 4.556 -0.000 0.000 0.271 11 H C -0.607 174.619 175.328 -0.169 0.000 0.984 11 H CA -0.854 55.087 56.048 -0.178 0.000 1.164 11 H CB -0.738 28.877 29.762 -0.245 0.000 1.437 11 H HN 0.448 nan 8.280 nan 0.000 0.550 12 Y N 2.132 122.424 120.300 -0.014 0.000 2.465 12 Y HA 0.164 4.714 4.550 -0.000 0.000 0.331 12 Y C 0.246 176.183 175.900 0.062 0.000 1.102 12 Y CA -0.212 57.927 58.100 0.064 0.000 1.358 12 Y CB 0.608 39.052 38.460 -0.025 0.000 1.213 12 Y HN 0.332 nan 8.280 nan 0.000 0.525 13 E N 5.854 126.184 120.200 0.216 0.000 2.489 13 E HA 0.233 4.583 4.350 -0.000 0.000 0.232 13 E C -2.467 174.214 176.600 0.135 0.000 0.990 13 E CA -2.031 54.459 56.400 0.150 0.000 0.768 13 E CB 0.705 30.475 29.700 0.118 0.000 1.270 13 E HN 0.432 nan 8.360 nan 0.000 0.423 14 P HA 0.119 nan 4.420 nan 0.000 0.274 14 P C -0.480 176.874 177.300 0.091 0.000 1.237 14 P CA -0.340 62.818 63.100 0.096 0.000 0.793 14 P CB 1.244 32.989 31.700 0.074 0.000 0.977 15 T N 1.072 115.672 114.554 0.076 0.000 2.809 15 T HA 0.520 4.870 4.350 -0.000 0.000 0.284 15 T C -0.018 174.727 174.700 0.075 0.000 0.992 15 T CA -0.388 61.758 62.100 0.077 0.000 0.957 15 T CB 0.877 69.772 68.868 0.046 0.000 0.942 15 T HN 0.459 nan 8.240 nan 0.000 0.439 16 V N 1.283 121.263 119.914 0.110 0.000 3.202 16 V HA 0.712 4.832 4.120 -0.000 0.000 0.306 16 V C -0.905 175.294 176.094 0.173 0.000 1.283 16 V CA -1.587 60.778 62.300 0.109 0.000 1.065 16 V CB 1.950 33.828 31.823 0.090 0.000 1.079 16 V HN 0.706 nan 8.190 nan 0.000 0.448 17 R N 0.416 121.009 120.500 0.155 0.000 2.549 17 R HA 0.736 5.075 4.340 -0.000 0.000 0.267 17 R C -1.020 175.392 176.300 0.187 0.000 1.045 17 R CA -0.654 55.574 56.100 0.213 0.000 1.115 17 R CB 1.480 31.873 30.300 0.156 0.000 1.121 17 R HN 0.729 nan 8.270 nan 0.000 0.543 18 I N 1.115 121.801 120.570 0.194 0.000 2.466 18 I HA 0.233 4.403 4.170 -0.000 0.000 0.279 18 I C 0.458 176.711 176.117 0.227 0.000 1.033 18 I CA -0.516 60.857 61.300 0.122 0.000 1.123 18 I CB 1.793 39.729 38.000 -0.107 0.000 1.237 18 I HN 0.652 nan 8.210 nan 0.000 0.460 19 G N 3.240 112.178 108.800 0.231 0.000 2.507 19 G HA2 0.690 4.649 3.960 -0.000 0.000 0.271 19 G HA3 0.690 4.649 3.960 -0.000 0.000 0.271 19 G C 0.070 175.145 174.900 0.292 0.000 1.189 19 G CA 0.095 45.334 45.100 0.233 0.000 0.859 19 G HN 0.714 nan 8.290 nan 0.000 0.542 20 G N -0.500 108.380 108.800 0.134 0.000 3.008 20 G HA2 0.394 4.354 3.960 -0.000 0.000 0.148 20 G HA3 0.394 4.354 3.960 -0.000 0.000 0.148 20 G C -0.259 174.511 174.900 -0.218 0.000 1.184 20 G CA -0.862 44.085 45.100 -0.256 0.000 1.087 20 G HN 0.657 nan 8.290 nan 0.000 0.602 21 R N 1.189 121.464 120.500 -0.374 0.000 2.486 21 R HA -0.000 4.340 4.340 -0.000 0.000 0.304 21 R C -0.271 176.004 176.300 -0.042 0.000 0.913 21 R CA 1.271 57.252 56.100 -0.198 0.000 1.124 21 R CB -0.362 29.819 30.300 -0.199 0.000 0.891 21 R HN 0.571 nan 8.270 nan 0.000 0.410 22 D N 2.938 123.345 120.400 0.012 0.000 2.882 22 D HA -0.210 4.430 4.640 -0.000 0.000 0.229 22 D C 0.763 177.227 176.300 0.272 0.000 1.167 22 D CA 1.549 55.619 54.000 0.116 0.000 0.759 22 D CB -1.186 39.619 40.800 0.009 0.000 1.088 22 D HN 1.004 nan 8.370 nan 0.000 0.425 23 G N -0.863 108.095 108.800 0.262 0.000 2.155 23 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.257 23 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.257 23 G C 0.473 175.411 174.900 0.064 0.000 0.983 23 G CA 0.691 45.853 45.100 0.104 0.000 0.676 23 G HN 0.506 nan 8.290 nan 0.000 0.528 24 L N -0.922 120.347 121.223 0.076 0.000 2.468 24 L HA 0.571 4.911 4.340 -0.000 0.000 0.254 24 L C 1.038 177.999 176.870 0.152 0.000 1.171 24 L CA -0.915 53.974 54.840 0.082 0.000 0.809 24 L CB 0.853 42.955 42.059 0.071 0.000 1.155 24 L HN 0.205 nan 8.230 nan 0.000 0.473 25 c N 0.305 119.017 118.600 0.186 0.000 2.454 25 c HA 0.416 4.986 4.570 -0.000 0.000 0.336 25 c C 0.249 174.505 174.090 0.276 0.000 1.189 25 c CA -0.756 55.714 56.329 0.235 0.000 1.877 25 c CB 1.661 44.299 42.510 0.213 0.000 2.348 25 c HN 0.418 nan 8.230 nan 0.000 0.508 26 V N 3.684 123.752 119.914 0.257 0.000 2.403 26 V HA 0.152 4.272 4.120 -0.000 0.000 0.265 26 V C 0.212 176.528 176.094 0.369 0.000 1.034 26 V CA 0.742 63.149 62.300 0.179 0.000 1.036 26 V CB 0.016 31.738 31.823 -0.168 0.000 1.032 26 V HN 0.805 nan 8.190 nan 0.000 0.478 27 D N 4.132 124.711 120.400 0.298 0.000 2.248 27 D HA 0.319 4.959 4.640 -0.000 0.000 0.246 27 D C -0.665 175.745 176.300 0.183 0.000 1.027 27 D CA -0.474 53.681 54.000 0.258 0.000 0.853 27 D CB 2.535 43.480 40.800 0.240 0.000 1.243 27 D HN 0.248 nan 8.370 nan 0.000 0.462 28 V N 3.223 123.186 119.914 0.081 0.000 2.322 28 V HA 0.083 4.203 4.120 -0.000 0.000 0.258 28 V C 0.500 176.495 176.094 -0.164 0.000 1.074 28 V CA -0.578 61.672 62.300 -0.083 0.000 0.909 28 V CB 0.377 31.986 31.823 -0.357 0.000 1.090 28 V HN 0.580 nan 8.190 nan 0.000 0.486 29 S N 5.283 120.909 115.700 -0.123 0.000 3.545 29 S HA -0.128 4.342 4.470 -0.000 0.000 0.421 29 S C 0.905 175.393 174.600 -0.188 0.000 1.160 29 S CA 0.594 58.698 58.200 -0.159 0.000 1.002 29 S CB -0.442 62.697 63.200 -0.102 0.000 0.703 29 S HN 0.989 nan 8.310 nan 0.000 0.505 30 D N 2.228 122.489 120.400 -0.231 0.000 2.782 30 D HA -0.321 4.319 4.640 -0.000 0.000 0.231 30 D C 0.588 176.823 176.300 -0.109 0.000 1.163 30 D CA 0.869 54.758 54.000 -0.185 0.000 0.680 30 D CB -1.470 39.242 40.800 -0.147 0.000 1.062 30 D HN 0.923 nan 8.370 nan 0.000 0.425 31 N N -1.205 117.435 118.700 -0.100 0.000 2.693 31 N HA -0.283 4.457 4.740 -0.000 0.000 0.249 31 N C -0.285 175.266 175.510 0.068 0.000 1.119 31 N CA 1.003 54.071 53.050 0.031 0.000 0.717 31 N CB -0.769 37.764 38.487 0.078 0.000 1.071 31 N HN 0.551 nan 8.380 nan 0.000 0.555 32 A N 0.675 123.432 122.820 -0.105 0.000 2.276 32 A HA 0.450 4.770 4.320 -0.000 0.000 0.300 32 A C -0.096 177.359 177.584 -0.214 0.000 1.235 32 A CA -0.273 51.729 52.037 -0.057 0.000 0.867 32 A CB 0.178 19.136 19.000 -0.069 0.000 1.137 32 A HN 0.382 nan 8.150 nan 0.000 0.527 33 Y N 2.423 122.700 120.300 -0.038 0.000 2.708 33 Y HA 0.091 4.641 4.550 -0.000 0.000 0.287 33 Y C 0.850 176.724 175.900 -0.042 0.000 1.145 33 Y CA -0.743 57.335 58.100 -0.036 0.000 1.249 33 Y CB 0.203 38.632 38.460 -0.052 0.000 1.152 33 Y HN 0.768 nan 8.280 nan 0.000 0.532 34 N N 0.328 119.043 118.700 0.025 0.000 2.488 34 N HA -0.008 4.732 4.740 -0.000 0.000 0.274 34 N C -0.683 174.802 175.510 -0.041 0.000 1.111 34 N CA -0.286 52.758 53.050 -0.009 0.000 0.974 34 N CB 0.484 38.967 38.487 -0.007 0.000 1.089 34 N HN 0.321 nan 8.380 nan 0.000 0.465 35 N N 0.710 119.327 118.700 -0.138 0.000 2.256 35 N HA 0.003 4.743 4.740 -0.000 0.000 0.277 35 N C 1.021 176.543 175.510 0.020 0.000 1.362 35 N CA 0.952 53.825 53.050 -0.296 0.000 0.861 35 N CB 0.042 38.061 38.487 -0.780 0.000 1.136 35 N HN 0.904 nan 8.380 nan 0.000 0.492 36 G N 2.269 111.214 108.800 0.240 0.000 2.253 36 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.209 36 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.209 36 G C 0.113 175.155 174.900 0.236 0.000 0.997 36 G CA -0.503 44.783 45.100 0.310 0.000 0.640 36 G HN 0.680 nan 8.290 nan 0.000 0.496 37 N N 2.802 121.575 118.700 0.122 0.000 2.411 37 N HA 0.208 4.948 4.740 -0.000 0.000 0.265 37 N C -1.927 173.656 175.510 0.121 0.000 1.266 37 N CA -0.548 52.546 53.050 0.074 0.000 0.889 37 N CB 1.040 39.506 38.487 -0.035 0.000 1.069 37 N HN 0.216 nan 8.380 nan 0.000 0.476 38 P HA 0.023 nan 4.420 nan 0.000 0.269 38 P C -0.471 176.901 177.300 0.121 0.000 1.209 38 P CA 0.004 63.268 63.100 0.273 0.000 0.776 38 P CB 0.879 32.747 31.700 0.281 0.000 0.876 39 I N 3.803 124.438 120.570 0.107 0.000 2.353 39 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 39 I C 1.016 177.183 176.117 0.083 0.000 0.992 39 I CA -0.671 60.667 61.300 0.063 0.000 1.268 39 I CB 0.532 38.520 38.000 -0.019 0.000 1.387 39 I HN 0.428 nan 8.210 nan 0.000 0.478 40 I N 3.712 124.343 120.570 0.101 0.000 3.516 40 I HA 0.589 4.759 4.170 -0.000 0.000 0.297 40 I C -1.331 174.902 176.117 0.192 0.000 1.139 40 I CA -1.118 60.267 61.300 0.141 0.000 1.020 40 I CB 2.390 40.478 38.000 0.146 0.000 1.341 40 I HN 0.198 nan 8.210 nan 0.000 0.490 41 L N 2.403 123.770 121.223 0.241 0.000 2.305 41 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 41 L C -1.236 175.845 176.870 0.353 0.000 1.013 41 L CA -0.258 54.745 54.840 0.272 0.000 0.819 41 L CB 1.560 43.755 42.059 0.228 0.000 1.227 41 L HN 0.623 nan 8.230 nan 0.000 0.417 42 W N 3.554 124.911 121.300 0.096 0.000 2.902 42 W HA 0.310 4.970 4.660 -0.000 0.000 0.346 42 W C -0.371 176.192 176.519 0.073 0.000 1.139 42 W CA -0.979 56.410 57.345 0.073 0.000 1.139 42 W CB 2.158 31.657 29.460 0.064 0.000 1.439 42 W HN 0.318 nan 8.180 nan 0.000 0.558 43 K N 2.194 122.291 120.400 -0.506 0.000 2.511 43 K HA 0.018 4.338 4.320 -0.000 0.000 0.280 43 K C -0.701 175.901 176.600 0.004 0.000 1.008 43 K CA 0.421 56.529 56.287 -0.298 0.000 1.050 43 K CB -0.088 32.127 32.500 -0.474 0.000 0.889 43 K HN 0.349 nan 8.250 nan 0.000 0.484 44 c N 6.666 125.287 118.600 0.035 0.000 2.619 44 c HA 0.127 4.697 4.570 -0.000 0.000 0.389 44 c C 0.283 174.419 174.090 0.076 0.000 1.314 44 c CA -0.600 55.782 56.329 0.088 0.000 1.678 44 c CB -1.207 41.342 42.510 0.065 0.000 2.398 44 c HN 0.708 nan 8.230 nan 0.000 0.582 45 K N 2.462 122.933 120.400 0.118 0.000 2.276 45 K HA 0.056 4.376 4.320 -0.000 0.000 0.259 45 K C 0.639 177.277 176.600 0.063 0.000 1.001 45 K CA -0.375 55.972 56.287 0.101 0.000 0.927 45 K CB 0.628 33.205 32.500 0.129 0.000 0.969 45 K HN 0.525 nan 8.250 nan 0.000 0.490 46 D N 0.915 121.345 120.400 0.051 0.000 2.149 46 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 46 D C 0.335 176.656 176.300 0.034 0.000 0.990 46 D CA 1.471 55.491 54.000 0.035 0.000 0.839 46 D CB 0.194 41.011 40.800 0.029 0.000 0.948 46 D HN 0.358 nan 8.370 nan 0.000 0.460 47 Q N 0.181 120.004 119.800 0.039 0.000 2.214 47 Q HA 0.282 4.622 4.340 -0.000 0.000 0.251 47 Q C -0.282 175.739 176.000 0.035 0.000 0.936 47 Q CA -0.797 55.025 55.803 0.031 0.000 0.894 47 Q CB 1.782 30.536 28.738 0.027 0.000 1.252 47 Q HN 0.063 nan 8.270 nan 0.000 0.448 48 L N 3.275 124.513 121.223 0.025 0.000 2.404 48 L HA 0.095 4.435 4.340 -0.000 0.000 0.277 48 L C 0.282 177.158 176.870 0.010 0.000 1.184 48 L CA 0.517 55.370 54.840 0.023 0.000 1.013 48 L CB -0.358 41.711 42.059 0.017 0.000 1.318 48 L HN 0.377 nan 8.230 nan 0.000 0.435 49 E N 2.048 122.257 120.200 0.015 0.000 2.319 49 E HA 0.146 4.496 4.350 -0.000 0.000 0.268 49 E C 1.049 177.628 176.600 -0.036 0.000 1.050 49 E CA -0.503 55.895 56.400 -0.002 0.000 0.878 49 E CB 1.756 31.467 29.700 0.018 0.000 1.066 49 E HN 0.177 nan 8.360 nan 0.000 0.406 50 V N 2.173 122.051 119.914 -0.059 0.000 2.392 50 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 50 V C 2.007 178.022 176.094 -0.131 0.000 1.059 50 V CA 2.168 64.401 62.300 -0.113 0.000 1.051 50 V CB -0.777 30.965 31.823 -0.135 0.000 0.658 50 V HN 0.673 nan 8.190 nan 0.000 0.455 51 N N 0.453 119.134 118.700 -0.031 0.000 2.571 51 N HA -0.162 4.578 4.740 -0.000 0.000 0.189 51 N C 1.180 176.631 175.510 -0.098 0.000 1.154 51 N CA 0.872 53.918 53.050 -0.006 0.000 0.907 51 N CB -0.069 38.446 38.487 0.046 0.000 0.977 51 N HN 0.650 nan 8.380 nan 0.000 0.449 52 Q N 0.025 119.763 119.800 -0.103 0.000 2.086 52 Q HA 0.380 4.720 4.340 -0.000 0.000 0.220 52 Q C -0.661 175.301 176.000 -0.064 0.000 0.792 52 Q CA -0.133 55.680 55.803 0.016 0.000 1.062 52 Q CB 1.240 30.050 28.738 0.119 0.000 1.198 52 Q HN 0.255 nan 8.270 nan 0.000 0.466 53 L N 0.587 121.598 121.223 -0.353 0.000 2.346 53 L HA 0.578 4.918 4.340 -0.000 0.000 0.276 53 L C -1.323 175.183 176.870 -0.607 0.000 1.006 53 L CA -0.719 53.961 54.840 -0.266 0.000 0.817 53 L CB 1.281 43.251 42.059 -0.149 0.000 1.272 53 L HN 0.066 nan 8.230 nan 0.000 0.421 54 W N 0.951 122.257 121.300 0.010 0.000 2.915 54 W HA 0.532 5.192 4.660 -0.000 0.000 0.337 54 W C -0.531 175.993 176.519 0.008 0.000 1.102 54 W CA -0.515 56.829 57.345 -0.001 0.000 1.224 54 W CB 2.193 31.626 29.460 -0.045 0.000 1.416 54 W HN 0.186 nan 8.180 nan 0.000 0.503 55 T N 3.672 118.366 114.554 0.234 0.000 2.756 55 T HA 0.376 4.726 4.350 -0.000 0.000 0.290 55 T C -0.093 174.707 174.700 0.167 0.000 0.985 55 T CA -0.675 61.519 62.100 0.157 0.000 0.955 55 T CB 0.333 69.263 68.868 0.103 0.000 0.930 55 T HN 0.162 nan 8.240 nan 0.000 0.451 56 L N 4.582 125.889 121.223 0.139 0.000 2.415 56 L HA 0.209 4.549 4.340 -0.000 0.000 0.269 56 L C 0.839 177.782 176.870 0.121 0.000 1.244 56 L CA -0.572 54.342 54.840 0.123 0.000 1.113 56 L CB -0.371 41.749 42.059 0.102 0.000 1.352 56 L HN 0.328 nan 8.230 nan 0.000 0.433 57 K N 0.740 121.219 120.400 0.131 0.000 2.355 57 K HA -0.002 4.318 4.320 -0.000 0.000 0.270 57 K C 1.224 177.889 176.600 0.108 0.000 1.003 57 K CA 0.019 56.378 56.287 0.120 0.000 0.957 57 K CB 1.291 33.871 32.500 0.133 0.000 0.939 57 K HN 0.313 nan 8.250 nan 0.000 0.482 58 S N 1.362 117.116 115.700 0.089 0.000 2.419 58 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 58 S C 0.922 175.551 174.600 0.049 0.000 1.016 58 S CA 1.597 59.839 58.200 0.069 0.000 0.974 58 S CB -0.089 63.147 63.200 0.060 0.000 0.786 58 S HN 0.616 nan 8.310 nan 0.000 0.492 59 D N 0.215 120.651 120.400 0.060 0.000 2.336 59 D HA 0.044 4.684 4.640 -0.000 0.000 0.229 59 D C 0.358 176.669 176.300 0.018 0.000 1.061 59 D CA 0.128 54.143 54.000 0.025 0.000 0.875 59 D CB -0.518 40.329 40.800 0.078 0.000 0.904 59 D HN 0.461 nan 8.370 nan 0.000 0.525 60 K N -0.899 119.552 120.400 0.086 0.000 3.365 60 K HA -0.115 4.205 4.320 -0.000 0.000 0.291 60 K C -0.351 176.429 176.600 0.299 0.000 1.295 60 K CA 0.938 57.310 56.287 0.142 0.000 0.851 60 K CB -2.480 30.040 32.500 0.034 0.000 1.406 60 K HN 0.552 nan 8.250 nan 0.000 0.506 61 T N -1.718 113.007 114.554 0.285 0.000 2.945 61 T HA 0.755 5.105 4.350 -0.000 0.000 0.286 61 T C 0.232 175.078 174.700 0.243 0.000 1.025 61 T CA -0.975 61.318 62.100 0.320 0.000 1.039 61 T CB 1.855 70.885 68.868 0.270 0.000 1.068 61 T HN 0.189 nan 8.240 nan 0.000 0.497 62 I N 2.220 122.923 120.570 0.222 0.000 2.464 62 I HA 0.349 4.519 4.170 -0.000 0.000 0.277 62 I C 0.329 176.664 176.117 0.362 0.000 1.040 62 I CA -0.802 60.597 61.300 0.166 0.000 1.153 62 I CB 0.876 38.783 38.000 -0.155 0.000 1.274 62 I HN 0.473 nan 8.210 nan 0.000 0.469 63 R N 3.311 124.022 120.500 0.352 0.000 2.486 63 R HA 0.637 4.977 4.340 -0.000 0.000 0.286 63 R C -0.316 176.090 176.300 0.178 0.000 0.999 63 R CA -0.647 55.639 56.100 0.309 0.000 0.993 63 R CB 2.109 32.512 30.300 0.172 0.000 1.084 63 R HN 0.421 nan 8.270 nan 0.000 0.487 64 S N 1.219 116.914 115.700 -0.009 0.000 2.733 64 S HA 0.180 4.650 4.470 -0.000 0.000 0.294 64 S C -0.288 174.240 174.600 -0.120 0.000 1.149 64 S CA -0.686 57.317 58.200 -0.329 0.000 1.034 64 S CB 0.519 63.103 63.200 -1.027 0.000 1.015 64 S HN 0.733 nan 8.310 nan 0.000 0.486 65 K N 3.236 123.504 120.400 -0.220 0.000 3.069 65 K HA -0.219 4.101 4.320 -0.000 0.000 0.267 65 K C 0.858 177.343 176.600 -0.191 0.000 1.082 65 K CA 1.137 57.230 56.287 -0.323 0.000 0.782 65 K CB -1.646 30.360 32.500 -0.823 0.000 1.230 65 K HN 1.630 nan 8.250 nan 0.000 0.488 66 G N -1.046 107.711 108.800 -0.072 0.000 2.225 66 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 66 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 66 G C -0.001 174.930 174.900 0.053 0.000 0.988 66 G CA 0.770 45.863 45.100 -0.012 0.000 0.625 66 G HN 0.274 nan 8.290 nan 0.000 0.527 67 K N -0.338 120.126 120.400 0.106 0.000 2.139 67 K HA 0.664 4.984 4.320 -0.000 0.000 0.243 67 K C -0.172 176.562 176.600 0.223 0.000 0.983 67 K CA -0.488 55.899 56.287 0.168 0.000 0.890 67 K CB 1.608 34.242 32.500 0.223 0.000 1.090 67 K HN 0.147 nan 8.250 nan 0.000 0.445 68 c N 1.813 120.553 118.600 0.232 0.000 2.319 68 c HA 0.298 4.868 4.570 -0.000 0.000 0.335 68 c C 0.273 174.526 174.090 0.271 0.000 1.274 68 c CA -0.897 55.586 56.329 0.256 0.000 1.806 68 c CB -0.015 42.617 42.510 0.204 0.000 2.329 68 c HN 0.698 nan 8.230 nan 0.000 0.524 69 L N 4.829 126.207 121.223 0.259 0.000 2.513 69 L HA 0.343 4.683 4.340 -0.000 0.000 0.272 69 L C 0.123 177.156 176.870 0.271 0.000 1.187 69 L CA 1.755 56.642 54.840 0.078 0.000 0.895 69 L CB 0.319 42.120 42.059 -0.430 0.000 1.147 69 L HN 0.831 nan 8.230 nan 0.000 0.483 70 T N 2.511 117.182 114.554 0.195 0.000 2.933 70 T HA 0.445 4.795 4.350 -0.000 0.000 0.305 70 T C -0.530 174.208 174.700 0.063 0.000 1.092 70 T CA -0.410 61.789 62.100 0.165 0.000 1.008 70 T CB 1.529 70.401 68.868 0.007 0.000 1.102 70 T HN 0.707 nan 8.240 nan 0.000 0.469 71 T N 0.298 114.861 114.554 0.015 0.000 2.845 71 T HA 0.317 4.667 4.350 -0.000 0.000 0.288 71 T C 0.945 175.513 174.700 -0.220 0.000 0.980 71 T CA -0.752 61.305 62.100 -0.071 0.000 1.071 71 T CB 0.767 69.606 68.868 -0.049 0.000 0.941 71 T HN 0.594 nan 8.240 nan 0.000 0.487 72 Y N 3.432 123.513 120.300 -0.365 0.000 2.165 72 Y HA 0.195 4.745 4.550 -0.000 0.000 0.286 72 Y C 1.026 176.733 175.900 -0.322 0.000 1.155 72 Y CA 1.860 59.764 58.100 -0.327 0.000 1.164 72 Y CB -0.472 37.893 38.460 -0.158 0.000 0.978 72 Y HN 1.035 nan 8.280 nan 0.000 0.513 73 G N -2.970 105.682 108.800 -0.246 0.000 2.749 73 G HA2 0.298 4.258 3.960 -0.000 0.000 0.300 73 G HA3 0.298 4.258 3.960 -0.000 0.000 0.300 73 G C -1.616 173.077 174.900 -0.344 0.000 1.352 73 G CA -0.613 44.194 45.100 -0.489 0.000 0.789 73 G HN 0.003 nan 8.290 nan 0.000 0.509 74 Y N 0.282 120.535 120.300 -0.077 0.000 2.683 74 Y HA 0.664 5.214 4.550 -0.000 0.000 0.297 74 Y C 1.094 176.976 175.900 -0.030 0.000 1.147 74 Y CA -0.722 57.334 58.100 -0.074 0.000 1.274 74 Y CB 0.085 38.489 38.460 -0.093 0.000 1.143 74 Y HN 0.637 nan 8.280 nan 0.000 0.527 75 A N 0.143 123.029 122.820 0.110 0.000 2.365 75 A HA 0.719 5.039 4.320 -0.000 0.000 0.318 75 A C -2.852 174.781 177.584 0.081 0.000 1.091 75 A CA -2.192 49.898 52.037 0.089 0.000 0.763 75 A CB 0.994 20.041 19.000 0.078 0.000 1.248 75 A HN -0.072 nan 8.150 nan 0.000 0.442 76 P HA 0.236 nan 4.420 nan 0.000 0.260 76 P C 1.061 178.399 177.300 0.064 0.000 1.185 76 P CA 2.240 65.375 63.100 0.059 0.000 0.763 76 P CB 0.541 32.268 31.700 0.045 0.000 0.776 77 G N 2.743 111.587 108.800 0.073 0.000 2.278 77 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.210 77 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.210 77 G C 0.230 175.192 174.900 0.102 0.000 1.000 77 G CA -0.601 44.542 45.100 0.072 0.000 0.635 77 G HN 0.492 nan 8.290 nan 0.000 0.495 78 N N 1.441 120.219 118.700 0.129 0.000 2.412 78 N HA 0.424 5.164 4.740 -0.000 0.000 0.254 78 N C 0.345 175.987 175.510 0.220 0.000 1.232 78 N CA 0.390 53.560 53.050 0.199 0.000 0.880 78 N CB 0.230 38.843 38.487 0.209 0.000 1.076 78 N HN 0.664 nan 8.380 nan 0.000 0.458 79 Y N 0.253 120.571 120.300 0.030 0.000 2.334 79 Y HA 0.575 5.125 4.550 -0.000 0.000 0.325 79 Y C 0.309 176.258 175.900 0.081 0.000 1.308 79 Y CA -1.552 56.569 58.100 0.036 0.000 1.389 79 Y CB -0.015 38.438 38.460 -0.011 0.000 1.328 79 Y HN 0.239 nan 8.280 nan 0.000 0.532 80 V N 2.211 122.029 119.914 -0.160 0.000 2.581 80 V HA 0.747 4.867 4.120 -0.000 0.000 0.303 80 V C -0.366 175.557 176.094 -0.284 0.000 1.041 80 V CA -0.975 61.185 62.300 -0.232 0.000 0.907 80 V CB 1.255 33.038 31.823 -0.067 0.000 0.994 80 V HN 1.231 nan 8.190 nan 0.000 0.442 81 M N 3.953 123.406 119.600 -0.244 0.000 2.744 81 M HA 0.729 5.209 4.480 -0.000 0.000 0.283 81 M C -1.495 174.838 176.300 0.055 0.000 1.275 81 M CA -0.783 54.470 55.300 -0.079 0.000 0.796 81 M CB 2.106 34.657 32.600 -0.080 0.000 1.739 81 M HN 0.659 nan 8.290 nan 0.000 0.454 82 I N 1.093 121.724 120.570 0.101 0.000 2.499 82 I HA 0.611 4.781 4.170 -0.000 0.000 0.296 82 I C -1.796 174.457 176.117 0.227 0.000 0.992 82 I CA -0.015 61.370 61.300 0.143 0.000 1.297 82 I CB 1.060 39.061 38.000 0.001 0.000 1.410 82 I HN 0.633 nan 8.210 nan 0.000 0.507 83 Y N 5.184 125.527 120.300 0.072 0.000 2.573 83 Y HA 0.194 4.744 4.550 -0.000 0.000 0.328 83 Y C -0.763 175.173 175.900 0.061 0.000 1.170 83 Y CA -1.101 57.030 58.100 0.051 0.000 1.078 83 Y CB 1.031 39.502 38.460 0.017 0.000 1.341 83 Y HN 0.655 nan 8.280 nan 0.000 0.459 84 D N 3.044 123.404 120.400 -0.067 0.000 2.472 84 D HA -0.035 4.605 4.640 -0.000 0.000 0.248 84 D C 0.775 177.178 176.300 0.172 0.000 1.174 84 D CA 0.529 54.545 54.000 0.027 0.000 0.883 84 D CB 1.067 41.822 40.800 -0.075 0.000 1.149 84 D HN 0.785 nan 8.370 nan 0.000 0.488 85 c N 2.816 121.494 118.600 0.131 0.000 2.419 85 c HA -0.097 4.473 4.570 -0.000 0.000 0.281 85 c C 2.668 176.813 174.090 0.092 0.000 1.336 85 c CA 0.378 56.778 56.329 0.119 0.000 1.770 85 c CB -0.918 41.657 42.510 0.109 0.000 1.929 85 c HN 0.595 nan 8.230 nan 0.000 0.509 86 S N 0.607 116.356 115.700 0.082 0.000 2.404 86 S HA -0.060 4.410 4.470 -0.000 0.000 0.223 86 S C 2.003 176.648 174.600 0.074 0.000 1.040 86 S CA 0.969 59.207 58.200 0.064 0.000 0.957 86 S CB -0.242 62.986 63.200 0.047 0.000 0.826 86 S HN 0.640 nan 8.310 nan 0.000 0.491 87 S N 1.869 117.633 115.700 0.106 0.000 2.423 87 S HA 0.219 4.688 4.470 -0.000 0.000 0.231 87 S C 1.039 175.766 174.600 0.212 0.000 1.014 87 S CA 0.564 58.853 58.200 0.147 0.000 0.965 87 S CB -0.258 63.026 63.200 0.141 0.000 0.785 87 S HN 0.606 nan 8.310 nan 0.000 0.495 88 A N 1.394 124.353 122.820 0.232 0.000 2.313 88 A HA 0.514 4.834 4.320 -0.000 0.000 0.261 88 A C 0.176 177.712 177.584 -0.080 0.000 1.090 88 A CA -0.470 51.576 52.037 0.016 0.000 0.807 88 A CB 0.267 19.248 19.000 -0.031 0.000 1.055 88 A HN 0.131 nan 8.150 nan 0.000 0.492 89 V N 1.658 121.466 119.914 -0.177 0.000 2.572 89 V HA 0.226 4.346 4.120 -0.000 0.000 0.291 89 V C 1.672 177.645 176.094 -0.202 0.000 1.039 89 V CA 0.607 62.816 62.300 -0.152 0.000 1.055 89 V CB 0.318 32.042 31.823 -0.165 0.000 0.969 89 V HN 1.120 nan 8.190 nan 0.000 0.482 90 A N 4.272 126.977 122.820 -0.193 0.000 1.908 90 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 90 A C 2.010 179.112 177.584 -0.803 0.000 1.181 90 A CA 1.414 53.213 52.037 -0.396 0.000 0.627 90 A CB -0.328 18.593 19.000 -0.131 0.000 0.818 90 A HN 0.836 nan 8.150 nan 0.000 0.445 91 E N -0.146 119.833 120.200 -0.367 0.000 2.209 91 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 91 E C 2.021 178.456 176.600 -0.275 0.000 0.993 91 E CA 1.142 57.389 56.400 -0.255 0.000 0.819 91 E CB -0.458 29.202 29.700 -0.066 0.000 0.745 91 E HN 0.616 nan 8.360 nan 0.000 0.477 92 A N 0.928 123.613 122.820 -0.226 0.000 2.238 92 A HA -0.029 4.291 4.320 -0.000 0.000 0.208 92 A C 2.015 179.400 177.584 -0.331 0.000 1.177 92 A CA 1.367 53.268 52.037 -0.227 0.000 0.804 92 A CB -0.312 18.518 19.000 -0.282 0.000 0.823 92 A HN 0.278 nan 8.150 nan 0.000 0.482 93 T N -4.409 109.877 114.554 -0.446 0.000 3.044 93 T HA 0.310 4.660 4.350 -0.000 0.000 0.260 93 T C -0.030 174.559 174.700 -0.185 0.000 1.019 93 T CA -0.328 61.626 62.100 -0.243 0.000 0.921 93 T CB -0.332 68.427 68.868 -0.182 0.000 1.053 93 T HN 0.169 nan 8.240 nan 0.000 0.533 94 Y N 0.767 120.910 120.300 -0.262 0.000 2.299 94 Y HA 0.594 5.144 4.550 -0.000 0.000 0.326 94 Y C -0.492 175.087 175.900 -0.534 0.000 1.164 94 Y CA -2.377 55.593 58.100 -0.216 0.000 1.234 94 Y CB 0.451 38.821 38.460 -0.149 0.000 1.219 94 Y HN 0.217 nan 8.280 nan 0.000 0.497 95 W N 1.556 122.920 121.300 0.106 0.000 3.129 95 W HA 0.404 5.064 4.660 -0.000 0.000 0.333 95 W C -1.246 175.254 176.519 -0.031 0.000 1.141 95 W CA -0.709 56.621 57.345 -0.024 0.000 1.224 95 W CB 1.518 30.917 29.460 -0.102 0.000 1.393 95 W HN 0.285 nan 8.180 nan 0.000 0.499 96 D N 2.736 123.225 120.400 0.147 0.000 2.344 96 D HA 0.428 5.067 4.640 -0.000 0.000 0.239 96 D C -0.490 175.806 176.300 -0.007 0.000 1.064 96 D CA -0.325 53.731 54.000 0.094 0.000 0.829 96 D CB 1.711 42.588 40.800 0.129 0.000 1.129 96 D HN 0.239 nan 8.370 nan 0.000 0.506 97 I N 3.088 123.711 120.570 0.090 0.000 2.307 97 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 97 I C 0.201 176.469 176.117 0.251 0.000 1.054 97 I CA -0.835 60.510 61.300 0.075 0.000 1.218 97 I CB 0.626 38.661 38.000 0.059 0.000 1.398 97 I HN 0.108 nan 8.210 nan 0.000 0.475 98 W N 4.273 125.644 121.300 0.117 0.000 1.992 98 W HA 0.085 4.745 4.660 -0.000 0.000 0.360 98 W C 1.400 177.986 176.519 0.111 0.000 1.369 98 W CA -0.682 56.731 57.345 0.114 0.000 1.403 98 W CB -0.037 29.508 29.460 0.141 0.000 1.215 98 W HN 0.578 nan 8.180 nan 0.000 0.643 99 D N -1.119 119.476 120.400 0.325 0.000 2.363 99 D HA -0.154 4.486 4.640 -0.000 0.000 0.220 99 D C 0.731 177.163 176.300 0.220 0.000 0.994 99 D CA 0.766 54.887 54.000 0.201 0.000 0.890 99 D CB -0.310 40.556 40.800 0.109 0.000 0.906 99 D HN 0.142 nan 8.370 nan 0.000 0.530 100 N N 0.375 119.264 118.700 0.316 0.000 2.424 100 N HA 0.108 4.848 4.740 -0.000 0.000 0.178 100 N C 1.437 177.135 175.510 0.313 0.000 1.060 100 N CA 0.985 54.225 53.050 0.317 0.000 0.901 100 N CB 0.716 39.463 38.487 0.434 0.000 0.979 100 N HN 0.443 nan 8.380 nan 0.000 0.451 101 G N 0.349 109.338 108.800 0.315 0.000 2.131 101 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.201 101 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.201 101 G C -0.222 174.868 174.900 0.316 0.000 1.000 101 G CA -0.021 45.244 45.100 0.276 0.000 0.680 101 G HN 0.269 nan 8.290 nan 0.000 0.514 102 T N 1.702 116.444 114.554 0.313 0.000 2.795 102 T HA 0.615 4.965 4.350 -0.000 0.000 0.282 102 T C 0.359 175.029 174.700 -0.051 0.000 0.980 102 T CA -0.343 61.858 62.100 0.169 0.000 1.012 102 T CB 1.312 70.252 68.868 0.120 0.000 0.936 102 T HN 0.213 nan 8.240 nan 0.000 0.457 103 I N 4.796 125.340 120.570 -0.044 0.000 2.330 103 I HA 0.450 4.620 4.170 -0.000 0.000 0.286 103 I C -0.073 175.982 176.117 -0.102 0.000 1.025 103 I CA -0.502 60.708 61.300 -0.149 0.000 1.197 103 I CB 0.749 38.536 38.000 -0.355 0.000 1.358 103 I HN 0.589 nan 8.210 nan 0.000 0.467 104 I N 6.601 127.024 120.570 -0.246 0.000 2.530 104 I HA 0.341 4.511 4.170 -0.000 0.000 0.297 104 I C -0.002 176.035 176.117 -0.133 0.000 1.011 104 I CA -0.580 60.571 61.300 -0.248 0.000 1.107 104 I CB 2.039 39.641 38.000 -0.664 0.000 1.285 104 I HN 0.550 nan 8.210 nan 0.000 0.436 105 N N 8.074 126.609 118.700 -0.275 0.000 2.462 105 N HA 0.258 4.998 4.740 -0.000 0.000 0.242 105 N C -2.169 173.162 175.510 -0.297 0.000 1.010 105 N CA -1.590 51.134 53.050 -0.544 0.000 0.939 105 N CB 1.735 39.722 38.487 -0.833 0.000 1.127 105 N HN 0.357 nan 8.380 nan 0.000 0.509 106 P HA -0.228 nan 4.420 nan 0.000 0.216 106 P C 1.173 178.376 177.300 -0.161 0.000 1.167 106 P CA 1.694 64.729 63.100 -0.109 0.000 0.914 106 P CB 0.272 31.942 31.700 -0.051 0.000 0.793 107 K N -0.045 120.210 120.400 -0.242 0.000 2.063 107 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 107 K C 2.107 178.434 176.600 -0.455 0.000 1.048 107 K CA 2.369 58.425 56.287 -0.385 0.000 0.928 107 K CB -0.933 31.216 32.500 -0.585 0.000 0.713 107 K HN 0.232 nan 8.250 nan 0.000 0.442 108 S N -2.049 113.412 115.700 -0.398 0.000 2.458 108 S HA 0.162 4.632 4.470 -0.000 0.000 0.223 108 S C 1.623 176.148 174.600 -0.125 0.000 1.019 108 S CA 0.530 58.591 58.200 -0.233 0.000 0.937 108 S CB -0.075 63.103 63.200 -0.036 0.000 0.788 108 S HN 0.564 nan 8.310 nan 0.000 0.511 109 G N 0.598 109.322 108.800 -0.126 0.000 2.179 109 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 109 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 109 G C -0.150 174.713 174.900 -0.062 0.000 0.977 109 G CA 0.441 45.500 45.100 -0.068 0.000 0.641 109 G HN 0.485 nan 8.290 nan 0.000 0.533 110 L N 0.100 121.282 121.223 -0.067 0.000 2.416 110 L HA 0.796 5.136 4.340 -0.000 0.000 0.262 110 L C 0.868 177.714 176.870 -0.039 0.000 1.093 110 L CA -0.556 54.264 54.840 -0.034 0.000 0.801 110 L CB 1.662 43.726 42.059 0.009 0.000 1.191 110 L HN 0.602 nan 8.230 nan 0.000 0.459 111 V N -0.386 119.528 119.914 0.000 0.000 2.823 111 V HA 0.551 4.671 4.120 -0.000 0.000 0.312 111 V C -0.391 175.784 176.094 0.135 0.000 1.072 111 V CA -1.281 61.039 62.300 0.034 0.000 0.937 111 V CB 1.742 33.528 31.823 -0.063 0.000 1.013 111 V HN 0.551 nan 8.190 nan 0.000 0.430 112 L N 3.789 125.111 121.223 0.165 0.000 2.578 112 L HA 0.413 4.753 4.340 -0.000 0.000 0.279 112 L C 0.392 177.444 176.870 0.304 0.000 1.227 112 L CA 1.520 56.404 54.840 0.073 0.000 0.900 112 L CB 0.180 41.989 42.059 -0.417 0.000 1.144 112 L HN 1.048 nan 8.230 nan 0.000 0.496 113 S N 2.841 118.706 115.700 0.276 0.000 2.564 113 S HA 0.845 5.315 4.470 -0.000 0.000 0.274 113 S C -0.850 173.918 174.600 0.281 0.000 1.124 113 S CA -0.334 58.045 58.200 0.298 0.000 0.869 113 S CB 1.902 65.193 63.200 0.151 0.000 1.105 113 S HN 0.812 nan 8.310 nan 0.000 0.472 114 A N 1.673 124.621 122.820 0.212 0.000 2.536 114 A HA 0.536 4.856 4.320 -0.000 0.000 0.329 114 A C 0.599 178.217 177.584 0.057 0.000 1.321 114 A CA -0.485 51.643 52.037 0.152 0.000 0.804 114 A CB 0.181 19.259 19.000 0.131 0.000 1.126 114 A HN 0.686 nan 8.150 nan 0.000 0.480 115 E N 0.643 120.878 120.200 0.059 0.000 2.285 115 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 115 E C 0.721 177.325 176.600 0.007 0.000 0.997 115 E CA 0.526 56.942 56.400 0.025 0.000 0.845 115 E CB 0.248 29.969 29.700 0.034 0.000 0.782 115 E HN 0.519 nan 8.360 nan 0.000 0.491 116 S N 0.737 116.450 115.700 0.020 0.000 2.525 116 S HA 0.145 4.615 4.470 -0.000 0.000 0.278 116 S C 0.958 175.552 174.600 -0.010 0.000 1.234 116 S CA -0.319 57.886 58.200 0.008 0.000 1.058 116 S CB 0.885 64.101 63.200 0.027 0.000 0.983 116 S HN 0.113 nan 8.310 nan 0.000 0.495 117 S N 2.520 118.200 115.700 -0.032 0.000 2.634 117 S HA 0.195 4.665 4.470 -0.000 0.000 0.221 117 S C 0.226 174.801 174.600 -0.041 0.000 0.952 117 S CA -0.357 57.810 58.200 -0.055 0.000 0.930 117 S CB -0.465 62.685 63.200 -0.083 0.000 0.780 117 S HN 0.705 nan 8.310 nan 0.000 0.498 118 S N 1.159 116.849 115.700 -0.016 0.000 2.473 118 S HA 0.599 5.069 4.470 -0.000 0.000 0.307 118 S C -0.357 174.252 174.600 0.014 0.000 1.094 118 S CA -0.853 57.341 58.200 -0.010 0.000 1.070 118 S CB 1.177 64.377 63.200 0.000 0.000 1.019 118 S HN 0.421 nan 8.310 nan 0.000 0.480 119 M N 2.966 122.553 119.600 -0.022 0.000 2.245 119 M HA 0.301 4.781 4.480 -0.000 0.000 0.335 119 M C 1.332 177.719 176.300 0.145 0.000 1.155 119 M CA 2.436 57.724 55.300 -0.019 0.000 1.055 119 M CB -0.180 32.267 32.600 -0.255 0.000 1.670 119 M HN 1.376 nan 8.290 nan 0.000 0.447 120 G N 2.687 111.685 108.800 0.330 0.000 2.238 120 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 120 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 120 G C 0.351 175.382 174.900 0.218 0.000 0.996 120 G CA -0.111 45.241 45.100 0.420 0.000 0.632 120 G HN 1.155 nan 8.290 nan 0.000 0.503 121 G N 0.500 109.396 108.800 0.160 0.000 2.484 121 G HA2 0.456 4.416 3.960 -0.000 0.000 0.235 121 G HA3 0.456 4.416 3.960 -0.000 0.000 0.235 121 G C 0.337 175.310 174.900 0.121 0.000 1.282 121 G CA 1.095 46.262 45.100 0.112 0.000 0.857 121 G HN 0.605 nan 8.290 nan 0.000 0.571 122 T N 2.023 116.636 114.554 0.097 0.000 2.910 122 T HA 0.335 4.685 4.350 -0.000 0.000 0.293 122 T C 0.820 175.598 174.700 0.131 0.000 1.015 122 T CA -0.209 61.962 62.100 0.118 0.000 1.094 122 T CB 0.842 69.775 68.868 0.108 0.000 0.968 122 T HN 0.248 nan 8.240 nan 0.000 0.521 123 L N 2.738 124.039 121.223 0.129 0.000 2.439 123 L HA 0.580 4.920 4.340 -0.000 0.000 0.261 123 L C 0.983 177.928 176.870 0.125 0.000 1.153 123 L CA -0.561 54.345 54.840 0.111 0.000 0.808 123 L CB 0.950 43.017 42.059 0.015 0.000 1.126 123 L HN 0.834 nan 8.230 nan 0.000 0.460 124 T N -1.700 112.927 114.554 0.122 0.000 2.754 124 T HA 0.628 4.978 4.350 -0.000 0.000 0.296 124 T C -0.612 174.166 174.700 0.130 0.000 1.205 124 T CA -0.811 61.369 62.100 0.133 0.000 1.009 124 T CB 1.634 70.579 68.868 0.129 0.000 1.368 124 T HN 0.381 nan 8.240 nan 0.000 0.509 125 V N -0.608 119.384 119.914 0.130 0.000 2.581 125 V HA 0.885 5.005 4.120 -0.000 0.000 0.303 125 V C -0.911 175.236 176.094 0.089 0.000 1.041 125 V CA -0.754 61.621 62.300 0.125 0.000 0.907 125 V CB 1.294 33.187 31.823 0.118 0.000 0.994 125 V HN 1.009 nan 8.190 nan 0.000 0.442 126 Q N 1.323 121.164 119.800 0.069 0.000 2.565 126 Q HA 0.423 4.763 4.340 -0.000 0.000 0.294 126 Q C -1.068 174.945 176.000 0.023 0.000 1.005 126 Q CA -0.963 54.868 55.803 0.047 0.000 0.771 126 Q CB 2.552 31.318 28.738 0.047 0.000 1.486 126 Q HN 0.921 nan 8.270 nan 0.000 0.422 127 K N 1.578 121.989 120.400 0.018 0.000 2.489 127 K HA -0.035 4.285 4.320 -0.000 0.000 0.278 127 K C -0.024 176.566 176.600 -0.017 0.000 1.000 127 K CA 0.023 56.313 56.287 0.006 0.000 1.012 127 K CB 0.359 32.869 32.500 0.016 0.000 0.903 127 K HN 0.486 nan 8.250 nan 0.000 0.485 128 N N 3.446 122.115 118.700 -0.052 0.000 2.420 128 N HA -0.003 4.736 4.740 -0.000 0.000 0.262 128 N C -0.856 174.577 175.510 -0.129 0.000 1.144 128 N CA 0.111 53.080 53.050 -0.134 0.000 0.952 128 N CB 0.851 39.196 38.487 -0.236 0.000 1.081 128 N HN 0.485 nan 8.380 nan 0.000 0.480 129 D N 3.038 123.383 120.400 -0.092 0.000 2.513 129 D HA 0.048 4.688 4.640 -0.000 0.000 0.222 129 D C -0.344 176.025 176.300 0.114 0.000 1.210 129 D CA -0.069 53.951 54.000 0.034 0.000 0.825 129 D CB -0.137 40.649 40.800 -0.023 0.000 1.037 129 D HN 0.556 nan 8.370 nan 0.000 0.506 130 Y N 0.526 120.875 120.300 0.082 0.000 3.225 130 Y HA -0.320 4.230 4.550 -0.000 0.000 0.211 130 Y C 0.468 176.342 175.900 -0.043 0.000 1.223 130 Y CA 0.378 58.513 58.100 0.058 0.000 1.284 130 Y CB -2.192 36.335 38.460 0.111 0.000 1.367 130 Y HN -0.057 nan 8.280 nan 0.000 0.566 131 R N 0.047 120.562 120.500 0.025 0.000 2.500 131 R HA 0.348 4.688 4.340 -0.000 0.000 0.277 131 R C 1.687 177.950 176.300 -0.062 0.000 1.026 131 R CA -0.300 55.777 56.100 -0.039 0.000 1.058 131 R CB 0.517 30.788 30.300 -0.048 0.000 1.078 131 R HN 0.411 nan 8.270 nan 0.000 0.509 132 M N 2.387 121.937 119.600 -0.084 0.000 2.192 132 M HA -0.246 4.234 4.480 -0.000 0.000 0.259 132 M C 1.633 177.817 176.300 -0.194 0.000 1.071 132 M CA 1.926 57.154 55.300 -0.120 0.000 1.082 132 M CB -0.035 32.500 32.600 -0.108 0.000 1.373 132 M HN 0.493 nan 8.290 nan 0.000 0.408 133 R N -0.278 120.119 120.500 -0.172 0.000 2.325 133 R HA -0.030 4.310 4.340 -0.000 0.000 0.214 133 R C 0.523 176.685 176.300 -0.231 0.000 0.961 133 R CA 0.506 56.477 56.100 -0.214 0.000 1.086 133 R CB -0.178 30.047 30.300 -0.124 0.000 1.037 133 R HN 0.569 nan 8.270 nan 0.000 0.493 134 Q N 0.307 119.978 119.800 -0.216 0.000 2.127 134 Q HA 0.216 4.556 4.340 -0.000 0.000 0.222 134 Q C -0.091 175.781 176.000 -0.212 0.000 0.794 134 Q CA -0.153 55.599 55.803 -0.084 0.000 1.010 134 Q CB 1.932 30.686 28.738 0.026 0.000 1.170 134 Q HN 0.417 nan 8.270 nan 0.000 0.479 135 G N 0.409 108.934 108.800 -0.458 0.000 2.322 135 G HA2 0.441 4.401 3.960 -0.000 0.000 0.309 135 G HA3 0.441 4.401 3.960 -0.000 0.000 0.309 135 G C -1.375 173.148 174.900 -0.628 0.000 1.121 135 G CA -0.239 44.671 45.100 -0.317 0.000 0.886 135 G HN 0.041 nan 8.290 nan 0.000 0.447 136 W N 0.493 121.817 121.300 0.040 0.000 2.975 136 W HA 0.725 5.385 4.660 -0.000 0.000 0.342 136 W C 0.087 176.626 176.519 0.033 0.000 1.168 136 W CA -1.094 56.261 57.345 0.016 0.000 1.141 136 W CB 2.025 31.458 29.460 -0.044 0.000 1.445 136 W HN 0.345 nan 8.180 nan 0.000 0.560 137 R N 1.583 122.243 120.500 0.266 0.000 2.502 137 R HA 0.323 4.662 4.340 -0.000 0.000 0.298 137 R C -0.432 175.949 176.300 0.134 0.000 1.018 137 R CA -0.262 55.934 56.100 0.160 0.000 0.899 137 R CB 1.375 31.738 30.300 0.104 0.000 1.181 137 R HN 0.684 nan 8.270 nan 0.000 0.444 138 T N 0.219 114.834 114.554 0.102 0.000 2.898 138 T HA 0.620 4.970 4.350 -0.000 0.000 0.301 138 T C 0.544 175.282 174.700 0.064 0.000 1.049 138 T CA 0.202 62.349 62.100 0.078 0.000 1.095 138 T CB 1.458 70.362 68.868 0.060 0.000 0.976 138 T HN 0.785 nan 8.240 nan 0.000 0.539 139 G N 1.792 110.633 108.800 0.069 0.000 2.760 139 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.540 139 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.540 139 G C 0.186 175.121 174.900 0.059 0.000 1.476 139 G CA -0.679 44.451 45.100 0.050 0.000 0.949 139 G HN 0.563 nan 8.290 nan 0.000 0.633 140 N N 0.368 119.100 118.700 0.052 0.000 2.094 140 N HA -0.108 4.632 4.740 -0.000 0.000 0.191 140 N C 0.942 176.478 175.510 0.043 0.000 1.023 140 N CA 1.598 54.680 53.050 0.053 0.000 0.857 140 N CB 0.004 38.515 38.487 0.039 0.000 1.013 140 N HN 0.740 nan 8.380 nan 0.000 0.426 141 D N 0.588 121.005 120.400 0.028 0.000 2.383 141 D HA 0.034 4.674 4.640 -0.000 0.000 0.245 141 D C 0.435 176.746 176.300 0.018 0.000 1.263 141 D CA 0.038 54.049 54.000 0.019 0.000 0.936 141 D CB 0.105 40.910 40.800 0.008 0.000 1.053 141 D HN 0.221 nan 8.370 nan 0.000 0.507 142 T N -0.294 114.274 114.554 0.023 0.000 3.122 142 T HA 0.109 4.459 4.350 -0.000 0.000 0.250 142 T C 0.889 175.576 174.700 -0.022 0.000 1.067 142 T CA -0.408 61.705 62.100 0.022 0.000 0.966 142 T CB -0.328 68.571 68.868 0.051 0.000 1.002 142 T HN 0.258 nan 8.240 nan 0.000 0.542 143 S N 2.508 118.187 115.700 -0.035 0.000 2.585 143 S HA 0.389 4.859 4.470 -0.000 0.000 0.273 143 S C -2.409 172.120 174.600 -0.119 0.000 1.339 143 S CA -1.190 56.957 58.200 -0.089 0.000 1.028 143 S CB 0.194 63.361 63.200 -0.055 0.000 0.906 143 S HN 0.241 nan 8.310 nan 0.000 0.528 144 P HA 0.148 nan 4.420 nan 0.000 0.271 144 P C -0.891 176.400 177.300 -0.014 0.000 1.218 144 P CA -0.341 62.604 63.100 -0.258 0.000 0.780 144 P CB 0.151 31.434 31.700 -0.695 0.000 0.901 145 F N 4.047 123.939 119.950 -0.097 0.000 2.405 145 F HA 0.177 4.704 4.527 -0.000 0.000 0.358 145 F C -0.287 175.499 175.800 -0.022 0.000 1.151 145 F CA -0.691 57.258 58.000 -0.085 0.000 1.161 145 F CB 0.011 38.928 39.000 -0.137 0.000 1.245 145 F HN -0.025 nan 8.300 nan 0.000 0.545 146 V N 5.889 125.593 119.914 -0.350 0.000 2.555 146 V HA 0.480 4.600 4.120 -0.000 0.000 0.286 146 V C 0.337 176.123 176.094 -0.514 0.000 1.044 146 V CA 0.282 62.407 62.300 -0.292 0.000 1.026 146 V CB 0.997 32.727 31.823 -0.155 0.000 0.981 146 V HN 0.900 nan 8.190 nan 0.000 0.480 147 T N 3.109 117.509 114.554 -0.257 0.000 2.676 147 T HA 0.314 4.664 4.350 -0.000 0.000 0.308 147 T C -0.759 173.996 174.700 0.092 0.000 1.740 147 T CA -0.390 61.612 62.100 -0.164 0.000 0.982 147 T CB 1.567 70.230 68.868 -0.343 0.000 1.724 147 T HN 0.581 nan 8.240 nan 0.000 0.497 148 S N 0.767 116.549 115.700 0.135 0.000 2.646 148 S HA 0.750 5.220 4.470 -0.000 0.000 0.276 148 S C -0.431 174.308 174.600 0.232 0.000 1.222 148 S CA -0.647 57.695 58.200 0.236 0.000 1.014 148 S CB 0.575 63.874 63.200 0.164 0.000 0.991 148 S HN 0.540 nan 8.310 nan 0.000 0.533 149 I N 1.951 122.661 120.570 0.234 0.000 2.466 149 I HA 0.385 4.555 4.170 -0.000 0.000 0.279 149 I C -0.114 176.169 176.117 0.277 0.000 1.033 149 I CA -0.497 60.917 61.300 0.190 0.000 1.123 149 I CB 1.178 39.133 38.000 -0.076 0.000 1.237 149 I HN 0.619 nan 8.210 nan 0.000 0.460 150 A N 4.798 127.802 122.820 0.306 0.000 2.320 150 A HA 0.775 5.095 4.320 -0.000 0.000 0.287 150 A C 0.515 178.272 177.584 0.289 0.000 1.181 150 A CA -0.140 52.063 52.037 0.276 0.000 0.831 150 A CB 0.545 19.653 19.000 0.181 0.000 1.102 150 A HN 0.755 nan 8.150 nan 0.000 0.513 151 G N 0.971 109.873 108.800 0.170 0.000 2.606 151 G HA2 0.577 4.537 3.960 -0.000 0.000 0.262 151 G HA3 0.577 4.537 3.960 -0.000 0.000 0.262 151 G C 0.164 174.972 174.900 -0.153 0.000 1.394 151 G CA -0.617 44.219 45.100 -0.440 0.000 1.044 151 G HN 0.836 nan 8.290 nan 0.000 0.553 152 F N -1.540 118.152 119.950 -0.430 0.000 2.435 152 F HA 0.577 5.104 4.527 -0.000 0.000 0.316 152 F C 0.339 176.087 175.800 -0.087 0.000 1.220 152 F CA -2.483 55.318 58.000 -0.332 0.000 1.241 152 F CB -1.319 37.413 39.000 -0.447 0.000 1.234 152 F HN 0.445 nan 8.300 nan 0.000 0.569 153 F N 0.999 120.931 119.950 -0.031 0.000 2.284 153 F HA -0.234 4.293 4.527 -0.000 0.000 0.197 153 F C 1.041 176.816 175.800 -0.041 0.000 1.023 153 F CA 1.055 58.970 58.000 -0.141 0.000 0.858 153 F CB -1.319 37.450 39.000 -0.384 0.000 0.933 153 F HN 0.763 nan 8.300 nan 0.000 0.803 154 K N -0.856 119.629 120.400 0.143 0.000 2.960 154 K HA -0.237 4.083 4.320 -0.000 0.000 0.259 154 K C -0.936 175.752 176.600 0.147 0.000 1.025 154 K CA 1.621 57.981 56.287 0.122 0.000 0.756 154 K CB -1.771 30.787 32.500 0.097 0.000 1.221 154 K HN 0.615 nan 8.250 nan 0.000 0.483 155 L N 0.500 121.839 121.223 0.194 0.000 2.341 155 L HA 0.529 4.869 4.340 -0.000 0.000 0.278 155 L C -0.328 176.688 176.870 0.244 0.000 1.005 155 L CA -1.174 53.805 54.840 0.232 0.000 0.818 155 L CB 1.840 44.084 42.059 0.309 0.000 1.259 155 L HN 0.262 nan 8.230 nan 0.000 0.418 156 c N 2.777 121.523 118.600 0.243 0.000 2.614 156 c HA 0.513 5.083 4.570 -0.000 0.000 0.320 156 c C 0.440 174.704 174.090 0.291 0.000 1.200 156 c CA -0.834 55.652 56.329 0.262 0.000 1.700 156 c CB 2.016 44.657 42.510 0.218 0.000 2.275 156 c HN 0.747 nan 8.230 nan 0.000 0.492 157 M N 2.617 122.392 119.600 0.291 0.000 2.246 157 M HA 0.173 4.653 4.480 -0.000 0.000 0.350 157 M C 0.057 176.619 176.300 0.436 0.000 1.406 157 M CA 1.007 56.453 55.300 0.245 0.000 1.089 157 M CB 0.213 32.730 32.600 -0.139 0.000 1.782 157 M HN 0.680 nan 8.290 nan 0.000 0.457 158 E N 2.282 122.650 120.200 0.281 0.000 2.266 158 E HA 0.630 4.980 4.350 -0.000 0.000 0.268 158 E C -1.429 175.106 176.600 -0.109 0.000 0.879 158 E CA -0.748 55.692 56.400 0.066 0.000 0.762 158 E CB 1.870 31.480 29.700 -0.151 0.000 1.199 158 E HN 0.751 nan 8.360 nan 0.000 0.422 159 A N 4.089 126.731 122.820 -0.296 0.000 2.328 159 A HA 0.335 4.655 4.320 -0.000 0.000 0.284 159 A C -0.864 176.369 177.584 -0.586 0.000 1.160 159 A CA -0.283 51.556 52.037 -0.331 0.000 0.818 159 A CB 0.369 19.112 19.000 -0.429 0.000 1.087 159 A HN 0.662 nan 8.150 nan 0.000 0.504 160 H N 2.246 121.109 119.070 -0.344 0.000 2.716 160 H HA 0.378 4.934 4.556 -0.000 0.000 0.260 160 H C 1.197 176.430 175.328 -0.158 0.000 1.280 160 H CA 0.517 56.349 56.048 -0.360 0.000 1.506 160 H CB 0.824 30.108 29.762 -0.797 0.000 1.514 160 H HN 1.280 nan 8.280 nan 0.000 0.502 161 G N 3.244 112.027 108.800 -0.029 0.000 2.675 161 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.312 161 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.312 161 G C 0.690 175.598 174.900 0.012 0.000 1.186 161 G CA 0.512 45.614 45.100 0.005 0.000 0.965 161 G HN 0.595 nan 8.290 nan 0.000 0.548 162 N N 1.252 119.984 118.700 0.053 0.000 2.275 162 N HA 0.410 5.150 4.740 -0.000 0.000 0.236 162 N C -0.484 175.086 175.510 0.100 0.000 1.154 162 N CA 0.247 53.336 53.050 0.066 0.000 0.866 162 N CB 0.588 39.114 38.487 0.065 0.000 1.093 162 N HN 0.331 nan 8.380 nan 0.000 0.515 163 S N 0.661 116.427 115.700 0.110 0.000 2.599 163 S HA 0.566 5.036 4.470 -0.000 0.000 0.294 163 S C -0.953 173.710 174.600 0.105 0.000 1.094 163 S CA -0.595 57.706 58.200 0.167 0.000 0.931 163 S CB 2.605 65.988 63.200 0.305 0.000 1.093 163 S HN 0.074 nan 8.310 nan 0.000 0.488 164 M N 2.701 122.406 119.600 0.175 0.000 2.271 164 M HA 0.537 5.017 4.480 -0.000 0.000 0.285 164 M C -2.485 173.984 176.300 0.281 0.000 1.059 164 M CA -0.398 54.983 55.300 0.135 0.000 0.940 164 M CB 1.471 34.165 32.600 0.157 0.000 1.636 164 M HN 0.999 nan 8.290 nan 0.000 0.460 165 W N 4.270 125.734 121.300 0.273 0.000 3.018 165 W HA 0.713 5.373 4.660 -0.000 0.000 0.382 165 W C -2.123 174.544 176.519 0.246 0.000 1.161 165 W CA -1.073 56.393 57.345 0.201 0.000 1.144 165 W CB 0.279 29.818 29.460 0.132 0.000 1.499 165 W HN 0.558 nan 8.180 nan 0.000 0.596 166 L N 2.080 123.662 121.223 0.598 0.000 2.418 166 L HA 0.474 4.814 4.340 -0.000 0.000 0.265 166 L C -0.322 176.839 176.870 0.486 0.000 1.143 166 L CA -0.090 55.026 54.840 0.460 0.000 0.809 166 L CB 0.506 42.804 42.059 0.398 0.000 1.124 166 L HN 0.386 nan 8.230 nan 0.000 0.456 167 D N -0.189 120.414 120.400 0.338 0.000 2.663 167 D HA 0.166 4.806 4.640 -0.000 0.000 0.233 167 D C -1.044 175.379 176.300 0.204 0.000 1.240 167 D CA -0.394 53.774 54.000 0.279 0.000 0.774 167 D CB 2.807 43.761 40.800 0.256 0.000 1.443 167 D HN 0.025 nan 8.370 nan 0.000 0.441 168 V N 1.567 121.577 119.914 0.160 0.000 2.539 168 V HA -0.078 4.042 4.120 -0.000 0.000 0.300 168 V C 0.806 176.968 176.094 0.113 0.000 1.019 168 V CA -0.196 62.178 62.300 0.123 0.000 1.160 168 V CB -0.193 31.684 31.823 0.089 0.000 0.901 168 V HN 0.636 nan 8.190 nan 0.000 0.481 169 c N 5.174 123.843 118.600 0.115 0.000 2.465 169 c HA 0.129 4.699 4.570 -0.000 0.000 0.402 169 c C 0.595 174.728 174.090 0.071 0.000 1.448 169 c CA 0.140 56.531 56.329 0.102 0.000 1.589 169 c CB -1.007 41.562 42.510 0.100 0.000 2.535 169 c HN 0.985 nan 8.230 nan 0.000 0.600 170 D N 2.117 122.552 120.400 0.059 0.000 2.365 170 D HA 0.143 4.783 4.640 -0.000 0.000 0.235 170 D C 0.193 176.506 176.300 0.022 0.000 1.368 170 D CA -0.600 53.422 54.000 0.036 0.000 1.001 170 D CB 0.482 41.302 40.800 0.033 0.000 1.364 170 D HN 0.323 nan 8.370 nan 0.000 0.577 171 I N 3.315 123.894 120.570 0.015 0.000 2.800 171 I HA -0.150 4.020 4.170 -0.000 0.000 0.266 171 I C 1.929 178.039 176.117 -0.010 0.000 1.249 171 I CA 1.955 63.257 61.300 0.003 0.000 1.458 171 I CB -0.231 37.767 38.000 -0.003 0.000 1.093 171 I HN 0.555 nan 8.210 nan 0.000 0.466 172 T N -3.256 111.292 114.554 -0.009 0.000 3.081 172 T HA 0.053 4.403 4.350 -0.000 0.000 0.255 172 T C 0.985 175.667 174.700 -0.030 0.000 1.113 172 T CA -0.043 62.046 62.100 -0.018 0.000 1.082 172 T CB -0.366 68.495 68.868 -0.012 0.000 0.939 172 T HN 0.203 nan 8.240 nan 0.000 0.506 173 K N 1.909 122.290 120.400 -0.032 0.000 2.285 173 K HA 0.224 4.544 4.320 -0.000 0.000 0.286 173 K C 0.976 177.523 176.600 -0.089 0.000 1.072 173 K CA -0.193 56.060 56.287 -0.056 0.000 0.913 173 K CB 1.330 33.801 32.500 -0.048 0.000 1.067 173 K HN 0.301 nan 8.250 nan 0.000 0.479 174 E N 2.433 122.567 120.200 -0.110 0.000 2.204 174 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 174 E C 0.364 176.827 176.600 -0.229 0.000 0.989 174 E CA 1.204 57.517 56.400 -0.146 0.000 0.824 174 E CB 0.368 29.990 29.700 -0.130 0.000 0.756 174 E HN 0.457 nan 8.360 nan 0.000 0.477 175 E N 0.286 120.342 120.200 -0.239 0.000 2.472 175 E HA -0.128 4.222 4.350 -0.000 0.000 0.200 175 E C 0.944 177.312 176.600 -0.387 0.000 1.046 175 E CA 0.645 56.837 56.400 -0.346 0.000 0.871 175 E CB 0.052 29.547 29.700 -0.341 0.000 0.806 175 E HN 0.348 nan 8.360 nan 0.000 0.533 176 Q N -0.342 119.307 119.800 -0.252 0.000 2.219 176 Q HA 0.126 4.466 4.340 -0.000 0.000 0.209 176 Q C -0.144 175.778 176.000 -0.131 0.000 0.854 176 Q CA -0.103 55.644 55.803 -0.094 0.000 0.960 176 Q CB 0.745 29.507 28.738 0.041 0.000 1.116 176 Q HN 0.118 nan 8.270 nan 0.000 0.500 177 Q N -0.109 119.485 119.800 -0.343 0.000 2.278 177 Q HA 0.194 4.534 4.340 -0.000 0.000 0.257 177 Q C -1.178 174.546 176.000 -0.460 0.000 0.928 177 Q CA 0.244 55.903 55.803 -0.239 0.000 0.932 177 Q CB 0.905 29.533 28.738 -0.183 0.000 1.221 177 Q HN 0.117 nan 8.270 nan 0.000 0.434 178 W N 0.443 121.715 121.300 -0.047 0.000 2.781 178 W HA 0.650 5.310 4.660 -0.000 0.000 0.345 178 W C -0.427 176.081 176.519 -0.019 0.000 1.085 178 W CA -0.831 56.502 57.345 -0.020 0.000 1.198 178 W CB 1.527 30.989 29.460 0.004 0.000 1.423 178 W HN 0.567 nan 8.180 nan 0.000 0.532 179 A N 2.036 125.031 122.820 0.292 0.000 2.328 179 A HA 0.624 4.944 4.320 -0.000 0.000 0.318 179 A C -1.211 176.612 177.584 0.398 0.000 1.347 179 A CA -0.633 51.560 52.037 0.260 0.000 0.842 179 A CB 0.163 19.348 19.000 0.308 0.000 1.148 179 A HN 0.426 nan 8.150 nan 0.000 0.499 180 V N 4.198 124.293 119.914 0.302 0.000 2.356 180 V HA 0.137 4.257 4.120 -0.000 0.000 0.258 180 V C -0.361 175.931 176.094 0.329 0.000 1.065 180 V CA -0.343 62.164 62.300 0.345 0.000 0.935 180 V CB -0.849 31.129 31.823 0.259 0.000 1.061 180 V HN 0.685 nan 8.190 nan 0.000 0.484 181 Y N 7.632 128.010 120.300 0.131 0.000 2.379 181 Y HA 0.192 4.742 4.550 -0.000 0.000 0.337 181 Y C -0.652 175.292 175.900 0.074 0.000 1.238 181 Y CA -1.875 56.275 58.100 0.085 0.000 1.405 181 Y CB 0.358 38.849 38.460 0.051 0.000 1.310 181 Y HN 0.429 nan 8.280 nan 0.000 0.569 182 P HA -0.178 nan 4.420 nan 0.000 0.224 182 P C 0.227 177.569 177.300 0.071 0.000 1.142 182 P CA 1.662 64.818 63.100 0.093 0.000 0.778 182 P CB 0.167 31.909 31.700 0.069 0.000 0.764 183 D N -1.765 118.676 120.400 0.069 0.000 2.340 183 D HA 0.120 4.760 4.640 -0.000 0.000 0.220 183 D C 1.486 177.800 176.300 0.023 0.000 1.039 183 D CA 0.578 54.546 54.000 -0.054 0.000 0.866 183 D CB -0.740 39.986 40.800 -0.123 0.000 0.913 183 D HN 0.239 nan 8.370 nan 0.000 0.523 184 G N 0.007 108.889 108.800 0.137 0.000 2.176 184 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 184 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 184 G C 0.280 175.345 174.900 0.275 0.000 0.986 184 G CA 0.187 45.408 45.100 0.203 0.000 0.643 184 G HN 0.777 nan 8.290 nan 0.000 0.522 185 S N 0.020 115.858 115.700 0.231 0.000 2.562 185 S HA 0.745 5.215 4.470 -0.000 0.000 0.275 185 S C 0.137 174.914 174.600 0.295 0.000 1.281 185 S CA -0.725 57.619 58.200 0.240 0.000 1.045 185 S CB 1.832 65.063 63.200 0.051 0.000 0.962 185 S HN 0.547 nan 8.310 nan 0.000 0.503 186 I N 3.027 123.776 120.570 0.298 0.000 2.330 186 I HA 0.380 4.549 4.170 -0.000 0.000 0.286 186 I C 0.384 176.683 176.117 0.303 0.000 1.025 186 I CA -0.495 60.970 61.300 0.275 0.000 1.197 186 I CB 0.689 38.732 38.000 0.070 0.000 1.358 186 I HN 0.523 nan 8.210 nan 0.000 0.467 187 R N 6.376 127.073 120.500 0.328 0.000 2.664 187 R HA 0.520 4.859 4.340 -0.000 0.000 0.286 187 R C -2.707 173.717 176.300 0.208 0.000 0.967 187 R CA -2.004 54.229 56.100 0.222 0.000 0.933 187 R CB 1.420 31.716 30.300 -0.006 0.000 1.146 187 R HN 0.191 nan 8.270 nan 0.000 0.468 188 P HA 0.016 nan 4.420 nan 0.000 0.276 188 P C 0.882 178.033 177.300 -0.249 0.000 1.253 188 P CA -0.117 62.736 63.100 -0.412 0.000 0.766 188 P CB 0.905 32.367 31.700 -0.398 0.000 0.845 189 V N 3.769 123.508 119.914 -0.292 0.000 2.370 189 V HA -0.301 3.819 4.120 -0.000 0.000 0.252 189 V C 1.962 177.974 176.094 -0.137 0.000 1.068 189 V CA 1.968 64.171 62.300 -0.162 0.000 1.061 189 V CB -1.072 30.641 31.823 -0.185 0.000 0.656 189 V HN 0.635 nan 8.190 nan 0.000 0.455 190 Q N -0.216 119.472 119.800 -0.187 0.000 2.472 190 Q HA 0.007 4.347 4.340 -0.000 0.000 0.208 190 Q C 0.551 176.488 176.000 -0.106 0.000 0.958 190 Q CA 0.555 56.275 55.803 -0.139 0.000 0.932 190 Q CB -0.033 28.608 28.738 -0.161 0.000 1.007 190 Q HN 0.642 nan 8.270 nan 0.000 0.508 191 N N -0.128 118.510 118.700 -0.103 0.000 2.976 191 N HA -0.035 4.705 4.740 -0.000 0.000 0.220 191 N C -0.070 175.401 175.510 -0.065 0.000 1.428 191 N CA 0.011 53.016 53.050 -0.075 0.000 0.748 191 N CB 0.597 39.038 38.487 -0.076 0.000 1.484 191 N HN 0.015 nan 8.380 nan 0.000 0.578 192 T N -1.205 113.323 114.554 -0.043 0.000 3.219 192 T HA 0.012 4.362 4.350 -0.000 0.000 0.264 192 T C 0.832 175.461 174.700 -0.118 0.000 1.178 192 T CA 0.650 62.717 62.100 -0.055 0.000 1.057 192 T CB -0.199 68.699 68.868 0.051 0.000 0.919 192 T HN 0.261 nan 8.240 nan 0.000 0.545 193 N N 1.113 119.760 118.700 -0.088 0.000 2.392 193 N HA 0.113 4.853 4.740 -0.000 0.000 0.177 193 N C 0.103 175.559 175.510 -0.090 0.000 1.066 193 N CA 0.081 53.073 53.050 -0.096 0.000 0.895 193 N CB -0.049 38.395 38.487 -0.072 0.000 0.988 193 N HN 0.391 nan 8.380 nan 0.000 0.457 194 N N 0.211 118.871 118.700 -0.066 0.000 2.524 194 N HA 0.202 4.942 4.740 -0.000 0.000 0.283 194 N C -0.864 174.640 175.510 -0.011 0.000 1.142 194 N CA 0.039 53.072 53.050 -0.028 0.000 0.984 194 N CB 1.366 39.848 38.487 -0.009 0.000 1.155 194 N HN -0.053 nan 8.380 nan 0.000 0.467 195 c N 1.921 120.543 118.600 0.036 0.000 2.608 195 c HA 0.380 4.950 4.570 -0.000 0.000 0.325 195 c C -0.104 174.078 174.090 0.153 0.000 1.147 195 c CA -0.892 55.485 56.329 0.081 0.000 1.359 195 c CB 0.731 43.261 42.510 0.033 0.000 1.912 195 c HN 0.576 nan 8.230 nan 0.000 0.466 196 L N 3.522 124.853 121.223 0.180 0.000 2.477 196 L HA 0.426 4.766 4.340 -0.000 0.000 0.272 196 L C 0.682 177.741 176.870 0.315 0.000 1.157 196 L CA 0.933 55.855 54.840 0.137 0.000 0.889 196 L CB 0.429 42.422 42.059 -0.110 0.000 1.158 196 L HN 0.815 nan 8.230 nan 0.000 0.473 197 T N 2.342 117.064 114.554 0.281 0.000 2.900 197 T HA 0.427 4.777 4.350 -0.000 0.000 0.303 197 T C -0.289 174.566 174.700 0.258 0.000 1.142 197 T CA -0.742 61.574 62.100 0.360 0.000 1.007 197 T CB 1.056 70.103 68.868 0.299 0.000 1.156 197 T HN 0.578 nan 8.240 nan 0.000 0.490 198 C N 3.126 122.562 119.300 0.227 0.000 2.604 198 C HA 0.374 4.834 4.460 -0.000 0.000 0.396 198 C C 2.078 177.046 174.990 -0.036 0.000 1.282 198 C CA -0.520 58.554 59.018 0.094 0.000 2.292 198 C CB -0.270 27.489 27.740 0.032 0.000 2.633 198 C HN 1.057 nan 8.230 nan 0.000 0.620 199 E N 0.113 120.294 120.200 -0.031 0.000 2.112 199 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 199 E C 0.398 176.904 176.600 -0.156 0.000 0.979 199 E CA 0.974 57.335 56.400 -0.064 0.000 0.814 199 E CB 0.267 29.959 29.700 -0.013 0.000 0.762 199 E HN 0.721 nan 8.360 nan 0.000 0.460 200 E N -0.518 119.588 120.200 -0.158 0.000 2.383 200 E HA 0.192 4.542 4.350 -0.000 0.000 0.275 200 E C -0.941 175.539 176.600 -0.200 0.000 0.918 200 E CA -0.552 55.741 56.400 -0.179 0.000 0.764 200 E CB 1.380 31.040 29.700 -0.066 0.000 1.252 200 E HN 0.153 nan 8.360 nan 0.000 0.449 201 H N 2.517 121.570 119.070 -0.027 0.000 2.983 201 H HA 0.104 4.660 4.556 -0.000 0.000 0.222 201 H C -0.455 174.867 175.328 -0.009 0.000 1.828 201 H CA 0.337 56.390 56.048 0.009 0.000 1.309 201 H CB -0.624 29.183 29.762 0.076 0.000 1.644 201 H HN 0.323 nan 8.280 nan 0.000 0.561 202 K N -0.425 120.004 120.400 0.048 0.000 2.551 202 K HA 0.238 4.558 4.320 -0.000 0.000 0.269 202 K C -0.581 176.026 176.600 0.011 0.000 0.949 202 K CA -1.034 55.264 56.287 0.018 0.000 0.849 202 K CB 1.934 34.441 32.500 0.011 0.000 1.411 202 K HN 0.045 nan 8.250 nan 0.000 0.432 203 Q N 0.821 120.599 119.800 -0.037 0.000 2.262 203 Q HA 0.163 4.503 4.340 -0.000 0.000 0.298 203 Q C 0.535 176.573 176.000 0.063 0.000 1.083 203 Q CA 2.113 57.877 55.803 -0.066 0.000 0.962 203 Q CB -0.137 28.433 28.738 -0.281 0.000 1.104 203 Q HN 0.983 nan 8.270 nan 0.000 0.376 204 G N 2.251 111.175 108.800 0.207 0.000 2.238 204 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 204 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 204 G C 0.144 175.138 174.900 0.157 0.000 0.996 204 G CA -0.155 45.103 45.100 0.262 0.000 0.632 204 G HN 1.057 nan 8.290 nan 0.000 0.503 205 A N 1.084 123.970 122.820 0.109 0.000 2.498 205 A HA 0.588 4.908 4.320 -0.000 0.000 0.239 205 A C 1.048 178.684 177.584 0.086 0.000 1.068 205 A CA 1.514 53.594 52.037 0.073 0.000 0.766 205 A CB 0.070 19.090 19.000 0.033 0.000 1.003 205 A HN 1.898 nan 8.150 nan 0.000 0.497 206 T N 0.118 114.714 114.554 0.071 0.000 2.913 206 T HA 0.535 4.885 4.350 -0.000 0.000 0.287 206 T C -0.123 174.618 174.700 0.068 0.000 1.008 206 T CA -0.522 61.621 62.100 0.072 0.000 1.067 206 T CB 0.379 69.291 68.868 0.073 0.000 0.996 206 T HN 0.297 nan 8.240 nan 0.000 0.513 207 I N 3.737 124.337 120.570 0.050 0.000 2.325 207 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 207 I C 0.554 176.706 176.117 0.059 0.000 1.019 207 I CA -0.145 61.175 61.300 0.034 0.000 1.302 207 I CB 0.899 38.832 38.000 -0.111 0.000 1.401 207 I HN 0.764 nan 8.210 nan 0.000 0.485 208 V N 4.500 124.468 119.914 0.089 0.000 3.184 208 V HA 0.659 4.779 4.120 -0.000 0.000 0.308 208 V C -0.188 175.976 176.094 0.117 0.000 1.243 208 V CA -1.079 61.285 62.300 0.106 0.000 1.058 208 V CB 2.107 33.993 31.823 0.105 0.000 1.183 208 V HN 0.428 nan 8.190 nan 0.000 0.471 209 M N 2.236 121.905 119.600 0.115 0.000 2.264 209 M HA 0.642 5.122 4.480 -0.000 0.000 0.352 209 M C -0.723 175.640 176.300 0.105 0.000 1.173 209 M CA -0.039 55.326 55.300 0.108 0.000 1.075 209 M CB 1.266 33.917 32.600 0.085 0.000 1.621 209 M HN 0.701 nan 8.290 nan 0.000 0.457 210 M N 0.868 120.528 119.600 0.101 0.000 2.520 210 M HA 0.356 4.836 4.480 -0.000 0.000 0.280 210 M C 0.094 176.402 176.300 0.013 0.000 1.232 210 M CA -0.641 54.716 55.300 0.095 0.000 0.892 210 M CB 2.098 34.823 32.600 0.208 0.000 1.728 210 M HN 0.803 nan 8.290 nan 0.000 0.475 211 G N 0.613 109.390 108.800 -0.038 0.000 2.254 211 G HA2 0.201 4.161 3.960 -0.000 0.000 0.253 211 G HA3 0.201 4.161 3.960 -0.000 0.000 0.253 211 G C 0.790 175.579 174.900 -0.184 0.000 1.246 211 G CA -0.395 44.642 45.100 -0.104 0.000 0.946 211 G HN 0.976 nan 8.290 nan 0.000 0.474 212 c N 1.884 120.384 118.600 -0.166 0.000 2.422 212 c HA -0.106 4.464 4.570 -0.000 0.000 0.286 212 c C 3.138 177.074 174.090 -0.257 0.000 1.412 212 c CA 0.900 57.106 56.329 -0.205 0.000 1.786 212 c CB -1.098 41.289 42.510 -0.205 0.000 1.835 212 c HN 0.930 nan 8.230 nan 0.000 0.533 213 S N 1.744 117.301 115.700 -0.238 0.000 2.462 213 S HA -0.224 4.246 4.470 -0.000 0.000 0.243 213 S C 1.219 175.622 174.600 -0.328 0.000 1.003 213 S CA 1.898 59.959 58.200 -0.232 0.000 0.970 213 S CB -0.957 62.137 63.200 -0.176 0.000 0.762 213 S HN 0.806 nan 8.310 nan 0.000 0.510 214 N N 2.047 120.431 118.700 -0.526 0.000 2.135 214 N HA 0.201 4.941 4.740 -0.000 0.000 0.186 214 N C 0.814 175.902 175.510 -0.704 0.000 1.027 214 N CA 0.647 53.173 53.050 -0.873 0.000 0.849 214 N CB -0.418 36.927 38.487 -1.902 0.000 1.002 214 N HN 0.612 nan 8.380 nan 0.000 0.425 215 A N -0.062 122.444 122.820 -0.524 0.000 2.734 215 A HA -0.143 4.177 4.320 -0.000 0.000 0.296 215 A C -0.433 177.049 177.584 -0.170 0.000 1.474 215 A CA 0.315 52.184 52.037 -0.280 0.000 0.735 215 A CB -2.213 16.658 19.000 -0.215 0.000 1.062 215 A HN 0.387 nan 8.150 nan 0.000 0.463 216 W N -1.254 119.989 121.300 -0.095 0.000 2.213 216 W HA 0.578 5.238 4.660 -0.000 0.000 0.356 216 W C 1.318 177.739 176.519 -0.163 0.000 1.273 216 W CA -0.555 56.721 57.345 -0.115 0.000 1.391 216 W CB 0.717 30.131 29.460 -0.077 0.000 1.187 216 W HN 0.804 nan 8.180 nan 0.000 0.649 217 A N 0.581 123.423 122.820 0.037 0.000 2.172 217 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 217 A C 1.774 179.279 177.584 -0.132 0.000 1.154 217 A CA 1.676 53.629 52.037 -0.140 0.000 0.701 217 A CB -0.733 17.968 19.000 -0.498 0.000 0.789 217 A HN 0.456 nan 8.150 nan 0.000 0.465 218 S N -1.401 114.292 115.700 -0.011 0.000 2.605 218 S HA 0.117 4.587 4.470 -0.000 0.000 0.217 218 S C 0.860 175.369 174.600 -0.151 0.000 0.958 218 S CA 0.197 58.308 58.200 -0.148 0.000 0.919 218 S CB -0.071 63.029 63.200 -0.167 0.000 0.780 218 S HN 0.652 nan 8.310 nan 0.000 0.507 219 Q N 0.449 120.172 119.800 -0.128 0.000 2.112 219 Q HA 0.343 4.683 4.340 -0.000 0.000 0.222 219 Q C -0.100 175.815 176.000 -0.142 0.000 0.798 219 Q CA -0.225 55.584 55.803 0.010 0.000 1.060 219 Q CB 0.901 29.695 28.738 0.093 0.000 1.184 219 Q HN 0.439 nan 8.270 nan 0.000 0.475 220 R N 0.366 120.553 120.500 -0.522 0.000 2.494 220 R HA 0.512 4.852 4.340 -0.000 0.000 0.305 220 R C -1.946 173.941 176.300 -0.687 0.000 0.959 220 R CA -0.265 55.617 56.100 -0.363 0.000 0.864 220 R CB 1.013 31.195 30.300 -0.196 0.000 1.159 220 R HN -0.031 nan 8.270 nan 0.000 0.446 221 W N 3.219 124.540 121.300 0.036 0.000 3.167 221 W HA 0.437 5.097 4.660 -0.000 0.000 0.324 221 W C -1.030 175.531 176.519 0.071 0.000 1.230 221 W CA -0.888 56.450 57.345 -0.012 0.000 1.184 221 W CB 1.743 31.127 29.460 -0.128 0.000 1.414 221 W HN 0.277 nan 8.180 nan 0.000 0.551 222 V N 1.448 121.544 119.914 0.303 0.000 2.540 222 V HA 0.606 4.726 4.120 -0.000 0.000 0.302 222 V C -1.347 174.872 176.094 0.209 0.000 1.035 222 V CA -1.017 61.467 62.300 0.307 0.000 0.873 222 V CB 0.997 32.991 31.823 0.285 0.000 0.992 222 V HN 0.411 nan 8.190 nan 0.000 0.428 223 F N 6.126 126.174 119.950 0.163 0.000 2.509 223 F HA 0.469 4.996 4.527 -0.000 0.000 0.350 223 F C 1.138 177.006 175.800 0.113 0.000 1.220 223 F CA -0.307 57.773 58.000 0.134 0.000 1.151 223 F CB 0.316 39.383 39.000 0.112 0.000 1.379 223 F HN 0.406 nan 8.300 nan 0.000 0.610 224 K N 0.906 121.416 120.400 0.183 0.000 2.319 224 K HA 0.044 4.364 4.320 -0.000 0.000 0.265 224 K C 1.344 178.007 176.600 0.105 0.000 1.000 224 K CA 0.307 56.655 56.287 0.101 0.000 0.943 224 K CB 0.876 33.380 32.500 0.007 0.000 0.950 224 K HN 0.581 nan 8.250 nan 0.000 0.485 225 S N 0.151 115.883 115.700 0.053 0.000 2.500 225 S HA -0.150 4.320 4.470 -0.000 0.000 0.239 225 S C 0.807 175.442 174.600 0.059 0.000 0.989 225 S CA 1.392 59.623 58.200 0.053 0.000 0.951 225 S CB -0.281 62.930 63.200 0.019 0.000 0.759 225 S HN 0.655 nan 8.310 nan 0.000 0.523 226 D N 0.036 120.470 120.400 0.057 0.000 2.325 226 D HA 0.328 4.967 4.640 -0.000 0.000 0.225 226 D C 1.280 177.668 176.300 0.147 0.000 1.096 226 D CA 0.312 54.366 54.000 0.091 0.000 0.844 226 D CB -0.627 40.218 40.800 0.075 0.000 0.925 226 D HN 0.485 nan 8.370 nan 0.000 0.513 227 G N 0.029 108.922 108.800 0.155 0.000 2.159 227 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.256 227 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.256 227 G C 0.430 175.481 174.900 0.253 0.000 0.977 227 G CA 0.600 45.812 45.100 0.186 0.000 0.652 227 G HN 0.815 nan 8.290 nan 0.000 0.531 228 T N -1.322 113.381 114.554 0.248 0.000 2.952 228 T HA 0.755 5.105 4.350 -0.000 0.000 0.286 228 T C 0.118 174.898 174.700 0.133 0.000 1.024 228 T CA -1.093 61.185 62.100 0.297 0.000 1.029 228 T CB 2.188 71.245 68.868 0.315 0.000 1.094 228 T HN 0.391 nan 8.240 nan 0.000 0.515 229 I N 2.643 123.206 120.570 -0.011 0.000 2.307 229 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 229 I C -0.705 175.452 176.117 0.066 0.000 1.021 229 I CA -0.779 60.335 61.300 -0.310 0.000 1.224 229 I CB 0.122 37.636 38.000 -0.810 0.000 1.376 229 I HN 0.763 nan 8.210 nan 0.000 0.470 230 Y N 7.285 127.611 120.300 0.043 0.000 2.446 230 Y HA 0.413 4.963 4.550 -0.000 0.000 0.338 230 Y C -0.161 175.871 175.900 0.220 0.000 1.055 230 Y CA -0.640 57.553 58.100 0.155 0.000 1.101 230 Y CB 1.483 39.990 38.460 0.078 0.000 1.221 230 Y HN 0.555 nan 8.280 nan 0.000 0.460 231 N N 6.240 124.665 118.700 -0.458 0.000 2.446 231 N HA 0.129 4.869 4.740 -0.000 0.000 0.265 231 N C 0.121 175.074 175.510 -0.927 0.000 0.975 231 N CA -0.335 52.353 53.050 -0.604 0.000 0.928 231 N CB 1.219 39.380 38.487 -0.542 0.000 1.160 231 N HN 0.746 nan 8.380 nan 0.000 0.495 232 L N 3.971 124.810 121.223 -0.640 0.000 1.971 232 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 232 L C 2.017 178.626 176.870 -0.436 0.000 1.072 232 L CA 1.779 56.267 54.840 -0.587 0.000 0.758 232 L CB -1.890 39.789 42.059 -0.633 0.000 0.889 232 L HN 0.665 nan 8.230 nan 0.000 0.433 233 Y N 1.017 121.118 120.300 -0.332 0.000 2.128 233 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 233 Y C 2.363 178.164 175.900 -0.164 0.000 1.154 233 Y CA 2.016 60.028 58.100 -0.147 0.000 1.149 233 Y CB -0.142 38.259 38.460 -0.099 0.000 0.976 233 Y HN 0.303 nan 8.280 nan 0.000 0.505 234 D N -0.767 119.574 120.400 -0.099 0.000 2.289 234 D HA -0.070 4.570 4.640 -0.000 0.000 0.207 234 D C 0.594 176.788 176.300 -0.177 0.000 0.966 234 D CA 1.542 55.469 54.000 -0.122 0.000 0.868 234 D CB -0.401 40.407 40.800 0.012 0.000 0.943 234 D HN 0.436 nan 8.370 nan 0.000 0.514 235 D N -0.645 119.583 120.400 -0.288 0.000 2.800 235 D HA -0.192 4.448 4.640 -0.000 0.000 0.232 235 D C -0.506 175.779 176.300 -0.024 0.000 1.137 235 D CA 0.622 54.515 54.000 -0.178 0.000 0.718 235 D CB -1.050 39.727 40.800 -0.039 0.000 1.084 235 D HN 0.183 nan 8.370 nan 0.000 0.432 236 M N -1.027 118.514 119.600 -0.099 0.000 2.704 236 M HA 0.635 5.115 4.480 -0.000 0.000 0.284 236 M C -0.167 176.239 176.300 0.178 0.000 1.275 236 M CA -1.165 54.189 55.300 0.089 0.000 0.811 236 M CB 2.499 35.135 32.600 0.059 0.000 1.741 236 M HN -0.019 nan 8.290 nan 0.000 0.458 237 V N -1.658 118.417 119.914 0.269 0.000 3.040 237 V HA 0.605 4.725 4.120 -0.000 0.000 0.312 237 V C -0.455 175.760 176.094 0.202 0.000 1.115 237 V CA -1.133 61.334 62.300 0.279 0.000 0.998 237 V CB 1.962 33.993 31.823 0.346 0.000 1.042 237 V HN 0.895 nan 8.190 nan 0.000 0.433 238 M N 3.277 122.901 119.600 0.039 0.000 2.248 238 M HA 0.304 4.784 4.480 -0.000 0.000 0.345 238 M C -0.497 175.925 176.300 0.202 0.000 1.243 238 M CA 0.844 56.096 55.300 -0.080 0.000 1.090 238 M CB 0.087 32.335 32.600 -0.587 0.000 1.683 238 M HN 0.975 nan 8.290 nan 0.000 0.450 239 D N 2.604 123.117 120.400 0.189 0.000 2.947 239 D HA 0.301 4.941 4.640 -0.000 0.000 0.224 239 D C -1.495 174.854 176.300 0.082 0.000 1.230 239 D CA -0.517 53.581 54.000 0.162 0.000 0.871 239 D CB 1.940 42.815 40.800 0.124 0.000 1.671 239 D HN 0.284 nan 8.370 nan 0.000 0.507 240 V N 4.282 124.176 119.914 -0.034 0.000 2.415 240 V HA 0.121 4.241 4.120 -0.000 0.000 0.267 240 V C 1.119 177.160 176.094 -0.088 0.000 1.042 240 V CA -0.484 61.779 62.300 -0.061 0.000 1.000 240 V CB 0.407 32.079 31.823 -0.251 0.000 1.015 240 V HN 0.504 nan 8.190 nan 0.000 0.478 241 K N 4.699 125.072 120.400 -0.045 0.000 2.438 241 K HA -0.101 4.219 4.320 -0.000 0.000 0.270 241 K C 1.041 177.578 176.600 -0.105 0.000 1.095 241 K CA 0.961 57.194 56.287 -0.090 0.000 1.174 241 K CB -0.041 32.436 32.500 -0.039 0.000 0.830 241 K HN 1.164 nan 8.250 nan 0.000 0.487 242 S N 2.138 117.722 115.700 -0.193 0.000 3.367 242 S HA -0.247 4.223 4.470 -0.000 0.000 0.375 242 S C 0.136 174.705 174.600 -0.051 0.000 0.962 242 S CA 0.800 58.908 58.200 -0.154 0.000 1.229 242 S CB -1.961 61.167 63.200 -0.121 0.000 0.905 242 S HN 0.828 nan 8.310 nan 0.000 0.482 243 S N -0.695 114.993 115.700 -0.020 0.000 3.462 243 S HA -0.200 4.270 4.470 -0.000 0.000 0.370 243 S C -0.098 174.634 174.600 0.219 0.000 1.028 243 S CA 1.296 59.598 58.200 0.171 0.000 1.119 243 S CB -1.106 62.233 63.200 0.233 0.000 0.906 243 S HN 1.028 nan 8.310 nan 0.000 0.471 244 D N -0.209 120.263 120.400 0.120 0.000 2.462 244 D HA 0.430 5.070 4.640 -0.000 0.000 0.245 244 D C -1.586 174.772 176.300 0.097 0.000 1.122 244 D CA -2.399 51.648 54.000 0.079 0.000 0.864 244 D CB 1.528 42.333 40.800 0.008 0.000 1.098 244 D HN -0.035 nan 8.370 nan 0.000 0.541 245 P HA -0.131 nan 4.420 nan 0.000 0.217 245 P C 1.448 178.771 177.300 0.038 0.000 1.150 245 P CA 1.063 64.251 63.100 0.147 0.000 0.832 245 P CB 0.225 32.023 31.700 0.163 0.000 0.787 246 S N -0.277 115.413 115.700 -0.017 0.000 2.419 246 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 246 S C 1.759 176.274 174.600 -0.141 0.000 1.019 246 S CA 1.086 59.235 58.200 -0.085 0.000 0.982 246 S CB -1.749 61.405 63.200 -0.077 0.000 0.789 246 S HN 0.119 nan 8.310 nan 0.000 0.490 247 L N 0.900 122.067 121.223 -0.093 0.000 2.633 247 L HA 0.070 4.410 4.340 -0.000 0.000 0.235 247 L C 0.610 177.382 176.870 -0.163 0.000 1.163 247 L CA 0.424 55.199 54.840 -0.108 0.000 0.859 247 L CB -0.952 41.076 42.059 -0.052 0.000 0.973 247 L HN 0.305 nan 8.230 nan 0.000 0.451 248 K N 1.272 121.537 120.400 -0.226 0.000 3.356 248 K HA -0.259 4.061 4.320 -0.000 0.000 0.270 248 K C 0.139 176.736 176.600 -0.005 0.000 0.901 248 K CA 0.603 56.690 56.287 -0.332 0.000 0.688 248 K CB -1.362 30.424 32.500 -1.190 0.000 1.460 248 K HN 0.465 nan 8.250 nan 0.000 0.458 249 Q N 0.990 120.842 119.800 0.086 0.000 2.263 249 Q HA 0.333 4.673 4.340 -0.000 0.000 0.262 249 Q C -1.357 174.713 176.000 0.116 0.000 0.984 249 Q CA -0.753 55.115 55.803 0.108 0.000 0.813 249 Q CB 1.206 29.970 28.738 0.043 0.000 1.299 249 Q HN 0.179 nan 8.270 nan 0.000 0.428 250 I N 5.801 126.444 120.570 0.121 0.000 2.339 250 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 250 I C 0.006 176.151 176.117 0.046 0.000 0.994 250 I CA -0.592 60.755 61.300 0.079 0.000 1.191 250 I CB 0.492 38.499 38.000 0.012 0.000 1.343 250 I HN 0.602 nan 8.210 nan 0.000 0.458 251 I N 4.730 125.338 120.570 0.063 0.000 3.133 251 I HA 0.637 4.807 4.170 -0.000 0.000 0.311 251 I C -0.777 175.422 176.117 0.136 0.000 1.072 251 I CA -1.119 60.237 61.300 0.094 0.000 1.015 251 I CB 1.126 39.198 38.000 0.119 0.000 1.233 251 I HN 0.205 nan 8.210 nan 0.000 0.473 252 L N 3.516 124.847 121.223 0.180 0.000 2.326 252 L HA 0.528 4.868 4.340 -0.000 0.000 0.278 252 L C -1.019 176.052 176.870 0.334 0.000 1.092 252 L CA 0.280 55.250 54.840 0.218 0.000 0.810 252 L CB 0.805 42.970 42.059 0.176 0.000 1.153 252 L HN 0.717 nan 8.230 nan 0.000 0.439 253 W N 6.354 127.698 121.300 0.072 0.000 3.153 253 W HA 0.344 5.004 4.660 -0.000 0.000 0.316 253 W C -2.737 173.833 176.519 0.084 0.000 1.255 253 W CA -1.283 56.099 57.345 0.061 0.000 1.192 253 W CB 2.114 31.599 29.460 0.042 0.000 1.400 253 W HN 0.292 nan 8.180 nan 0.000 0.568 254 P HA 0.031 nan 4.420 nan 0.000 0.274 254 P C -0.798 176.642 177.300 0.234 0.000 1.231 254 P CA 0.094 63.174 63.100 -0.033 0.000 0.790 254 P CB 0.881 32.452 31.700 -0.215 0.000 0.951 255 Y N 1.816 122.201 120.300 0.142 0.000 2.805 255 Y HA -0.028 4.522 4.550 -0.000 0.000 0.331 255 Y C 1.490 177.482 175.900 0.153 0.000 1.241 255 Y CA 1.631 59.825 58.100 0.156 0.000 1.546 255 Y CB 0.331 38.853 38.460 0.103 0.000 1.248 255 Y HN 0.496 nan 8.280 nan 0.000 0.559 256 T N 0.625 114.898 114.554 -0.469 0.000 2.989 256 T HA 0.306 4.655 4.350 -0.000 0.000 0.250 256 T C 1.349 175.656 174.700 -0.656 0.000 0.981 256 T CA 0.406 62.322 62.100 -0.307 0.000 0.980 256 T CB -0.041 68.782 68.868 -0.075 0.000 1.133 256 T HN 1.338 nan 8.240 nan 0.000 0.489 257 G N 2.058 110.221 108.800 -1.061 0.000 2.175 257 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 257 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 257 G C -0.079 174.656 174.900 -0.274 0.000 0.982 257 G CA -0.070 44.607 45.100 -0.705 0.000 0.641 257 G HN 0.654 nan 8.290 nan 0.000 0.527 258 N N 0.291 118.849 118.700 -0.237 0.000 2.399 258 N HA 0.506 5.246 4.740 -0.000 0.000 0.250 258 N C 1.662 177.076 175.510 -0.160 0.000 1.272 258 N CA 0.477 53.439 53.050 -0.146 0.000 0.928 258 N CB 0.643 39.062 38.487 -0.114 0.000 1.158 258 N HN 0.472 nan 8.380 nan 0.000 0.463 259 A N 1.748 124.503 122.820 -0.108 0.000 1.927 259 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 259 A C 1.579 178.997 177.584 -0.275 0.000 1.185 259 A CA 1.940 53.907 52.037 -0.118 0.000 0.639 259 A CB -0.776 18.213 19.000 -0.019 0.000 0.820 259 A HN 0.853 nan 8.150 nan 0.000 0.451 260 N N -0.316 118.201 118.700 -0.305 0.000 2.609 260 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 260 N C 0.949 176.078 175.510 -0.634 0.000 1.157 260 N CA 1.191 53.774 53.050 -0.777 0.000 0.918 260 N CB -0.338 37.880 38.487 -0.448 0.000 0.978 260 N HN 0.737 nan 8.380 nan 0.000 0.448 261 Q N -0.883 118.657 119.800 -0.433 0.000 2.189 261 Q HA 0.286 4.626 4.340 -0.000 0.000 0.223 261 Q C -0.209 175.621 176.000 -0.284 0.000 0.828 261 Q CA -0.218 55.452 55.803 -0.222 0.000 0.967 261 Q CB 0.686 29.366 28.738 -0.095 0.000 1.139 261 Q HN 0.264 nan 8.270 nan 0.000 0.497 262 M N 0.410 119.686 119.600 -0.540 0.000 2.209 262 M HA 0.294 4.774 4.480 -0.000 0.000 0.355 262 M C -1.000 174.857 176.300 -0.738 0.000 1.171 262 M CA 0.177 55.243 55.300 -0.391 0.000 1.069 262 M CB 0.274 32.736 32.600 -0.229 0.000 1.622 262 M HN 0.037 nan 8.290 nan 0.000 0.459 263 W N 0.849 122.146 121.300 -0.007 0.000 2.992 263 W HA 0.791 5.451 4.660 -0.000 0.000 0.342 263 W C -0.907 175.671 176.519 0.099 0.000 1.176 263 W CA -0.690 56.669 57.345 0.024 0.000 1.118 263 W CB 1.516 30.969 29.460 -0.013 0.000 1.457 263 W HN 0.710 nan 8.180 nan 0.000 0.573 264 A N 0.607 123.657 122.820 0.385 0.000 2.488 264 A HA 0.601 4.921 4.320 -0.000 0.000 0.295 264 A C -0.620 177.160 177.584 0.327 0.000 1.045 264 A CA -0.774 51.448 52.037 0.308 0.000 0.703 264 A CB 0.552 19.670 19.000 0.197 0.000 1.271 264 A HN 0.623 nan 8.150 nan 0.000 0.400 265 T N 1.242 115.997 114.554 0.336 0.000 2.743 265 T HA 0.474 4.824 4.350 -0.000 0.000 0.290 265 T C -0.079 174.837 174.700 0.360 0.000 0.908 265 T CA -0.073 62.217 62.100 0.317 0.000 1.092 265 T CB -0.477 68.552 68.868 0.269 0.000 0.882 265 T HN 0.451 nan 8.240 nan 0.000 0.531 266 L N 5.668 127.041 121.223 0.250 0.000 2.407 266 L HA 0.396 4.736 4.340 -0.000 0.000 0.261 266 L C 0.223 177.145 176.870 0.087 0.000 1.108 266 L CA -1.052 53.867 54.840 0.132 0.000 0.995 266 L CB -0.619 41.492 42.059 0.088 0.000 1.349 266 L HN 0.728 nan 8.230 nan 0.000 0.423 267 F N 0.000 119.968 119.950 0.030 0.000 2.286 267 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 267 F CA 0.000 57.964 58.000 -0.059 0.000 1.383 267 F CB 0.000 38.945 39.000 -0.092 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574