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 1zbe_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GIFPVACADG YGGLVTTDPK TADPVYGKVY NPPKTNYPGR FTNLLDVAEA DATA SEQUENCE CPTFLRFDDG KPYVVTRADD TRLLAKFDVS LAAKHMSNTY LSGIAQYYTQ DATA SEQUENCE YSGTINLHFM FTGSTDSKAR YMVAYIPPGV ETPPDTPEEA AHCIHAEWDT DATA SEQUENCE GLNSKFTFSI PYVSAADYAY TASDTAETTN VQGWVCVYQI THGKAENDTL DATA SEQUENCE LVSASAGKDF ELRLPIDPRT Q 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.924 174.900 0.039 0.000 0.946 1 G CA 0.000 45.113 45.100 0.021 0.000 0.502 2 I N -2.921 117.677 120.570 0.047 0.000 3.206 2 I HA 0.818 4.988 4.170 0.000 0.000 0.313 2 I C -0.868 175.322 176.117 0.121 0.000 1.103 2 I CA -1.529 59.824 61.300 0.088 0.000 0.985 2 I CB 2.404 40.449 38.000 0.075 0.000 1.240 2 I HN 0.430 nan 8.210 nan 0.000 0.464 3 F N 3.176 123.121 119.950 -0.009 0.000 2.533 3 F HA 0.389 4.916 4.527 0.000 0.000 0.378 3 F C -1.927 173.866 175.800 -0.012 0.000 1.070 3 F CA -1.028 56.966 58.000 -0.011 0.000 1.172 3 F CB 0.309 39.302 39.000 -0.012 0.000 1.085 3 F HN 0.323 nan 8.300 nan 0.000 0.552 4 P HA 0.343 nan 4.420 nan 0.000 0.275 4 P C -1.323 175.786 177.300 -0.318 0.000 1.227 4 P CA -0.266 62.667 63.100 -0.278 0.000 0.781 4 P CB 1.534 33.056 31.700 -0.296 0.000 0.906 5 V N 1.628 121.468 119.914 -0.123 0.000 2.891 5 V HA 0.626 4.746 4.120 0.000 0.000 0.304 5 V C -1.090 174.978 176.094 -0.043 0.000 1.171 5 V CA -0.734 61.532 62.300 -0.056 0.000 0.943 5 V CB 2.231 34.094 31.823 0.066 0.000 1.037 5 V HN 0.668 nan 8.190 nan 0.000 0.427 6 A N 4.190 126.983 122.820 -0.045 0.000 2.253 6 A HA 0.557 4.877 4.320 0.000 0.000 0.316 6 A C -0.067 177.498 177.584 -0.033 0.000 1.327 6 A CA -0.352 51.662 52.037 -0.038 0.000 0.917 6 A CB 0.182 19.155 19.000 -0.045 0.000 1.162 6 A HN 0.997 nan 8.150 nan 0.000 0.535 7 C N 3.212 122.501 119.300 -0.017 0.000 2.383 7 C HA 0.530 4.990 4.460 0.000 0.000 0.350 7 C C 1.291 176.281 174.990 0.001 0.000 1.173 7 C CA -0.864 58.148 59.018 -0.011 0.000 1.645 7 C CB -1.577 26.165 27.740 0.005 0.000 2.221 7 C HN 0.904 nan 8.230 nan 0.000 0.528 8 A N 3.297 126.104 122.820 -0.023 0.000 2.492 8 A HA 0.306 4.626 4.320 0.000 0.000 0.254 8 A C 0.256 177.949 177.584 0.182 0.000 1.091 8 A CA 0.018 52.082 52.037 0.045 0.000 0.768 8 A CB 0.118 19.068 19.000 -0.083 0.000 1.028 8 A HN 0.811 nan 8.150 nan 0.000 0.498 9 D N 1.265 121.758 120.400 0.155 0.000 2.414 9 D HA 0.399 5.039 4.640 0.000 0.000 0.242 9 D C 1.385 177.785 176.300 0.167 0.000 1.129 9 D CA 1.799 55.876 54.000 0.128 0.000 0.885 9 D CB 0.993 41.836 40.800 0.071 0.000 1.198 9 D HN 1.006 nan 8.370 nan 0.000 0.437 10 G N 1.050 109.894 108.800 0.074 0.000 2.234 10 G HA2 -0.244 3.716 3.960 0.000 0.000 0.235 10 G HA3 -0.244 3.716 3.960 0.000 0.000 0.235 10 G C -0.093 174.716 174.900 -0.151 0.000 0.997 10 G CA -0.104 44.951 45.100 -0.074 0.000 0.623 10 G HN 0.471 nan 8.290 nan 0.000 0.514 11 Y N -0.520 119.781 120.300 0.001 0.000 2.487 11 Y HA 0.533 5.084 4.550 0.000 0.000 0.337 11 Y C 1.445 177.345 175.900 0.001 0.000 1.076 11 Y CA 0.136 58.237 58.100 0.001 0.000 1.115 11 Y CB 2.114 40.576 38.460 0.003 0.000 1.235 11 Y HN 0.926 nan 8.280 nan 0.000 0.468 12 G N 0.192 109.098 108.800 0.177 0.000 2.238 12 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 12 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 12 G C 0.493 175.425 174.900 0.054 0.000 0.996 12 G CA -0.398 44.760 45.100 0.098 0.000 0.632 12 G HN 1.160 nan 8.290 nan 0.000 0.503 13 G N 0.048 108.872 108.800 0.039 0.000 2.594 13 G HA2 0.565 4.525 3.960 0.000 0.000 0.243 13 G HA3 0.565 4.525 3.960 0.000 0.000 0.243 13 G C 0.240 175.147 174.900 0.013 0.000 1.229 13 G CA 0.291 45.402 45.100 0.017 0.000 0.843 13 G HN 1.243 nan 8.290 nan 0.000 0.578 14 L N 1.398 122.625 121.223 0.006 0.000 2.397 14 L HA 0.589 4.929 4.340 0.000 0.000 0.271 14 L C -0.310 176.558 176.870 -0.003 0.000 1.148 14 L CA -0.116 54.725 54.840 0.003 0.000 0.825 14 L CB 1.527 43.585 42.059 -0.001 0.000 1.117 14 L HN 0.212 nan 8.230 nan 0.000 0.456 15 V N 4.512 124.424 119.914 -0.004 0.000 2.482 15 V HA 0.211 4.331 4.120 0.000 0.000 0.295 15 V C 1.137 177.225 176.094 -0.010 0.000 1.026 15 V CA 0.119 62.414 62.300 -0.009 0.000 0.856 15 V CB 1.392 33.210 31.823 -0.009 0.000 1.001 15 V HN 0.975 nan 8.190 nan 0.000 0.424 16 T N -0.012 114.534 114.554 -0.013 0.000 2.848 16 T HA -0.196 4.154 4.350 0.000 0.000 0.269 16 T C 1.057 175.747 174.700 -0.017 0.000 1.081 16 T CA 1.997 64.088 62.100 -0.016 0.000 1.125 16 T CB -0.408 68.449 68.868 -0.019 0.000 0.848 16 T HN 0.834 nan 8.240 nan 0.000 0.503 17 T N -0.442 114.103 114.554 -0.015 0.000 3.252 17 T HA 0.279 4.629 4.350 0.000 0.000 0.286 17 T C -0.112 174.582 174.700 -0.009 0.000 1.013 17 T CA -0.477 61.614 62.100 -0.014 0.000 0.914 17 T CB -0.175 68.684 68.868 -0.015 0.000 1.131 17 T HN 0.557 nan 8.240 nan 0.000 0.529 18 D N 2.154 122.550 120.400 -0.006 0.000 2.368 18 D HA 0.130 4.770 4.640 0.000 0.000 0.240 18 D C -1.630 174.670 176.300 -0.000 0.000 1.169 18 D CA -1.805 52.195 54.000 -0.001 0.000 0.906 18 D CB 0.507 41.310 40.800 0.004 0.000 1.187 18 D HN 0.155 nan 8.370 nan 0.000 0.435 19 P HA 0.209 nan 4.420 nan 0.000 0.243 19 P C -0.522 176.780 177.300 0.003 0.000 1.672 19 P CA -0.205 62.897 63.100 0.003 0.000 1.000 19 P CB 0.250 31.954 31.700 0.005 0.000 1.562 20 K N 0.059 120.460 120.400 0.002 0.000 2.380 20 K HA 0.644 4.964 4.320 0.000 0.000 0.243 20 K C 0.115 176.713 176.600 -0.003 0.000 1.071 20 K CA -0.559 55.729 56.287 0.001 0.000 0.942 20 K CB 1.128 33.631 32.500 0.006 0.000 1.324 20 K HN -0.034 nan 8.250 nan 0.000 0.517 21 T N -2.030 112.521 114.554 -0.004 0.000 2.909 21 T HA 0.633 4.983 4.350 0.000 0.000 0.299 21 T C -0.385 174.311 174.700 -0.006 0.000 1.073 21 T CA -1.086 61.010 62.100 -0.007 0.000 0.999 21 T CB 1.675 70.537 68.868 -0.010 0.000 1.098 21 T HN 0.622 nan 8.240 nan 0.000 0.477 22 A N 1.703 124.519 122.820 -0.007 0.000 2.327 22 A HA 0.528 4.848 4.320 0.000 0.000 0.255 22 A C -0.038 177.543 177.584 -0.005 0.000 1.099 22 A CA -0.451 51.583 52.037 -0.005 0.000 0.801 22 A CB -0.238 18.759 19.000 -0.007 0.000 1.062 22 A HN 0.857 nan 8.150 nan 0.000 0.496 23 D N 1.276 121.675 120.400 -0.002 0.000 2.256 23 D HA 0.482 5.122 4.640 0.000 0.000 0.250 23 D C -1.750 174.551 176.300 0.003 0.000 1.093 23 D CA -0.481 53.518 54.000 -0.001 0.000 0.882 23 D CB 0.709 41.509 40.800 -0.000 0.000 1.185 23 D HN 0.411 nan 8.370 nan 0.000 0.437 24 P HA 0.176 nan 4.420 nan 0.000 0.278 24 P C 0.207 177.524 177.300 0.028 0.000 1.258 24 P CA -0.478 62.630 63.100 0.014 0.000 0.811 24 P CB 1.507 33.211 31.700 0.007 0.000 1.063 25 V N -3.435 116.512 119.914 0.055 0.000 3.332 25 V HA 0.281 4.402 4.120 0.000 0.000 0.263 25 V C -0.197 175.993 176.094 0.160 0.000 1.562 25 V CA 0.096 62.443 62.300 0.078 0.000 1.040 25 V CB -0.549 31.311 31.823 0.062 0.000 0.857 25 V HN 0.422 nan 8.190 nan 0.000 0.428 26 Y N 2.766 123.056 120.300 -0.018 0.000 2.805 26 Y HA 0.840 5.390 4.550 0.000 0.000 0.339 26 Y C 0.644 176.531 175.900 -0.022 0.000 1.012 26 Y CA -0.767 57.323 58.100 -0.016 0.000 1.262 26 Y CB 0.745 39.195 38.460 -0.016 0.000 1.100 26 Y HN 0.341 nan 8.280 nan 0.000 0.559 27 G N 2.373 111.113 108.800 -0.100 0.000 2.528 27 G HA2 0.394 4.354 3.960 0.000 0.000 0.289 27 G HA3 0.394 4.354 3.960 0.000 0.000 0.289 27 G C -0.504 174.288 174.900 -0.181 0.000 1.192 27 G CA -0.801 44.228 45.100 -0.120 0.000 0.921 27 G HN 0.599 nan 8.290 nan 0.000 0.512 28 K N -2.055 118.262 120.400 -0.137 0.000 3.161 28 K HA -0.177 4.143 4.320 0.000 0.000 0.270 28 K C -0.032 176.510 176.600 -0.097 0.000 1.115 28 K CA 0.577 56.803 56.287 -0.102 0.000 0.789 28 K CB -2.231 30.275 32.500 0.009 0.000 1.256 28 K HN 0.931 nan 8.250 nan 0.000 0.492 29 V N -1.221 118.580 119.914 -0.188 0.000 2.394 29 V HA 0.530 4.650 4.120 0.000 0.000 0.282 29 V C -0.384 175.589 176.094 -0.202 0.000 1.031 29 V CA -0.605 61.643 62.300 -0.086 0.000 0.881 29 V CB 0.581 32.393 31.823 -0.018 0.000 0.982 29 V HN 0.197 nan 8.190 nan 0.000 0.451 30 Y N 4.731 125.020 120.300 -0.018 0.000 2.342 30 Y HA 0.504 5.054 4.550 0.000 0.000 0.338 30 Y C 0.889 176.785 175.900 -0.006 0.000 0.965 30 Y CA -0.598 57.494 58.100 -0.012 0.000 1.159 30 Y CB 1.105 39.556 38.460 -0.015 0.000 1.157 30 Y HN 0.678 nan 8.280 nan 0.000 0.486 31 N N 4.419 123.163 118.700 0.074 0.000 2.444 31 N HA 0.190 4.930 4.740 0.000 0.000 0.255 31 N C -2.392 173.156 175.510 0.062 0.000 1.255 31 N CA -1.225 51.854 53.050 0.048 0.000 0.933 31 N CB 0.265 38.757 38.487 0.008 0.000 1.143 31 N HN 0.367 nan 8.380 nan 0.000 0.453 32 P HA 0.207 nan 4.420 nan 0.000 0.271 32 P C -2.287 175.034 177.300 0.035 0.000 1.218 32 P CA -0.790 62.334 63.100 0.039 0.000 0.780 32 P CB -0.142 31.574 31.700 0.028 0.000 0.901 33 P HA 0.073 nan 4.420 nan 0.000 0.267 33 P C -0.357 176.970 177.300 0.046 0.000 1.205 33 P CA -0.014 63.110 63.100 0.041 0.000 0.765 33 P CB 0.716 32.441 31.700 0.041 0.000 0.828 34 K N 0.579 121.005 120.400 0.043 0.000 2.646 34 K HA 0.190 4.510 4.320 0.000 0.000 0.206 34 K C -0.293 176.362 176.600 0.092 0.000 1.069 34 K CA -0.556 55.769 56.287 0.063 0.000 1.067 34 K CB -0.329 32.167 32.500 -0.006 0.000 0.807 34 K HN 0.165 nan 8.250 nan 0.000 0.482 35 T N 2.110 116.708 114.554 0.073 0.000 2.908 35 T HA 0.003 4.353 4.350 0.000 0.000 0.301 35 T C 0.156 174.904 174.700 0.079 0.000 1.019 35 T CA 0.219 62.357 62.100 0.063 0.000 1.152 35 T CB 0.030 68.925 68.868 0.044 0.000 0.966 35 T HN 0.573 nan 8.240 nan 0.000 0.540 36 N N -0.321 118.421 118.700 0.071 0.000 2.708 36 N HA -0.215 4.525 4.740 0.000 0.000 0.249 36 N C -0.674 174.882 175.510 0.078 0.000 1.097 36 N CA 0.144 53.231 53.050 0.061 0.000 0.710 36 N CB -1.321 37.183 38.487 0.029 0.000 1.032 36 N HN 0.703 nan 8.380 nan 0.000 0.551 37 Y N 2.135 122.439 120.300 0.007 0.000 2.511 37 Y HA 0.179 4.729 4.550 0.000 0.000 0.332 37 Y C -1.314 174.595 175.900 0.016 0.000 1.177 37 Y CA -1.239 56.867 58.100 0.010 0.000 1.422 37 Y CB 0.624 39.088 38.460 0.006 0.000 1.271 37 Y HN 0.089 nan 8.280 nan 0.000 0.550 38 P HA 0.168 nan 4.420 nan 0.000 0.273 38 P C 0.158 177.493 177.300 0.059 0.000 1.250 38 P CA 0.501 63.530 63.100 -0.119 0.000 0.793 38 P CB 0.612 32.184 31.700 -0.213 0.000 1.011 39 G N 0.091 108.933 108.800 0.070 0.000 2.283 39 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 39 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 39 G C 0.311 175.353 174.900 0.237 0.000 1.029 39 G CA 0.557 45.738 45.100 0.135 0.000 0.840 39 G HN 0.900 nan 8.290 nan 0.000 0.505 40 R N -0.313 120.305 120.500 0.197 0.000 2.582 40 R HA 0.645 4.985 4.340 0.000 0.000 0.271 40 R C 0.179 176.639 176.300 0.267 0.000 1.078 40 R CA -0.369 55.837 56.100 0.177 0.000 1.127 40 R CB 0.222 30.574 30.300 0.087 0.000 1.038 40 R HN 0.754 nan 8.270 nan 0.000 0.500 41 F N 0.427 120.402 119.950 0.042 0.000 2.569 41 F HA 0.412 4.939 4.527 0.000 0.000 0.312 41 F C 0.246 176.069 175.800 0.039 0.000 1.109 41 F CA -0.624 57.399 58.000 0.038 0.000 0.919 41 F CB 2.121 41.146 39.000 0.041 0.000 1.211 41 F HN 0.604 nan 8.300 nan 0.000 0.446 42 T N -1.472 113.163 114.554 0.134 0.000 2.990 42 T HA 0.288 4.638 4.350 0.000 0.000 0.250 42 T C -0.069 174.688 174.700 0.096 0.000 1.041 42 T CA 0.184 62.307 62.100 0.039 0.000 1.010 42 T CB -0.339 68.545 68.868 0.026 0.000 1.003 42 T HN 0.650 nan 8.240 nan 0.000 0.499 43 N N -0.037 118.770 118.700 0.179 0.000 2.371 43 N HA 0.455 5.195 4.740 0.000 0.000 0.291 43 N C 0.359 176.012 175.510 0.238 0.000 1.053 43 N CA -0.628 52.522 53.050 0.166 0.000 0.870 43 N CB 1.346 39.896 38.487 0.106 0.000 1.503 43 N HN -0.167 nan 8.380 nan 0.000 0.485 44 L N 3.131 124.504 121.223 0.251 0.000 2.021 44 L HA -0.179 4.161 4.340 0.000 0.000 0.215 44 L C 1.789 178.788 176.870 0.215 0.000 1.074 44 L CA 1.677 56.679 54.840 0.269 0.000 0.760 44 L CB -0.746 41.449 42.059 0.228 0.000 0.889 44 L HN 0.754 nan 8.230 nan 0.000 0.433 45 L N -0.999 120.321 121.223 0.161 0.000 2.265 45 L HA -0.213 4.127 4.340 0.000 0.000 0.215 45 L C 2.082 179.019 176.870 0.112 0.000 1.117 45 L CA 0.738 55.667 54.840 0.148 0.000 0.782 45 L CB -0.650 41.494 42.059 0.142 0.000 0.914 45 L HN 0.313 nan 8.230 nan 0.000 0.441 46 D N -0.248 120.215 120.400 0.105 0.000 2.117 46 D HA -0.163 4.477 4.640 0.000 0.000 0.198 46 D C 2.223 178.540 176.300 0.029 0.000 0.982 46 D CA 1.604 55.645 54.000 0.069 0.000 0.828 46 D CB -0.160 40.692 40.800 0.086 0.000 0.967 46 D HN 0.296 nan 8.370 nan 0.000 0.464 47 V N 0.420 120.345 119.914 0.019 0.000 2.453 47 V HA -0.009 4.111 4.120 0.000 0.000 0.247 47 V C 2.163 178.216 176.094 -0.070 0.000 1.048 47 V CA 1.861 64.097 62.300 -0.107 0.000 1.049 47 V CB -0.543 31.085 31.823 -0.324 0.000 0.672 47 V HN 0.109 nan 8.190 nan 0.000 0.457 48 A N -0.377 122.511 122.820 0.112 0.000 2.032 48 A HA -0.242 4.078 4.320 0.000 0.000 0.221 48 A C 2.162 179.749 177.584 0.004 0.000 1.165 48 A CA 2.188 54.314 52.037 0.149 0.000 0.645 48 A CB -0.567 18.540 19.000 0.178 0.000 0.807 48 A HN 0.756 nan 8.150 nan 0.000 0.453 49 E N -0.944 119.253 120.200 -0.006 0.000 2.060 49 E HA 0.078 4.428 4.350 0.000 0.000 0.189 49 E C 2.305 178.868 176.600 -0.061 0.000 0.974 49 E CA 0.639 57.023 56.400 -0.027 0.000 0.808 49 E CB -0.129 29.571 29.700 -0.001 0.000 0.768 49 E HN 0.575 nan 8.360 nan 0.000 0.453 50 A N 0.294 123.070 122.820 -0.074 0.000 2.014 50 A HA -0.069 4.251 4.320 0.000 0.000 0.218 50 A C 1.171 178.663 177.584 -0.154 0.000 1.163 50 A CA 0.518 52.495 52.037 -0.100 0.000 0.652 50 A CB -0.028 18.921 19.000 -0.086 0.000 0.808 50 A HN 0.295 nan 8.150 nan 0.000 0.449 51 C N 2.039 121.222 119.300 -0.194 0.000 2.242 51 C HA 0.478 4.938 4.460 0.000 0.000 0.317 51 C C -2.397 172.431 174.990 -0.269 0.000 1.087 51 C CA -1.765 57.103 59.018 -0.250 0.000 1.535 51 C CB 0.046 27.597 27.740 -0.316 0.000 1.893 51 C HN 0.419 nan 8.230 nan 0.000 0.426 52 P HA 0.375 nan 4.420 nan 0.000 0.278 52 P C -0.124 176.912 177.300 -0.440 0.000 1.238 52 P CA 0.455 63.343 63.100 -0.354 0.000 0.794 52 P CB 1.348 32.739 31.700 -0.516 0.000 0.955 53 T N -1.208 113.111 114.554 -0.392 0.000 2.926 53 T HA 0.631 4.981 4.350 0.000 0.000 0.289 53 T C -0.142 174.263 174.700 -0.491 0.000 1.054 53 T CA -0.653 61.187 62.100 -0.434 0.000 1.015 53 T CB 0.600 69.378 68.868 -0.149 0.000 1.167 53 T HN 0.071 nan 8.240 nan 0.000 0.526 54 F N 0.527 120.452 119.950 -0.043 0.000 2.375 54 F HA 0.551 5.078 4.527 0.000 0.000 0.333 54 F C 0.341 176.079 175.800 -0.102 0.000 1.104 54 F CA -1.181 56.793 58.000 -0.044 0.000 1.149 54 F CB 0.357 39.351 39.000 -0.010 0.000 1.190 54 F HN 0.305 nan 8.300 nan 0.000 0.533 55 L N 2.198 123.462 121.223 0.067 0.000 2.456 55 L HA 0.402 4.743 4.340 0.000 0.000 0.257 55 L C 0.188 176.861 176.870 -0.328 0.000 1.162 55 L CA -0.340 54.352 54.840 -0.247 0.000 0.808 55 L CB 0.554 42.316 42.059 -0.496 0.000 1.136 55 L HN 0.538 nan 8.230 nan 0.000 0.466 56 R N 0.725 120.911 120.500 -0.522 0.000 2.343 56 R HA 0.560 4.900 4.340 0.000 0.000 0.320 56 R C -1.585 174.355 176.300 -0.600 0.000 0.956 56 R CA -0.360 55.492 56.100 -0.413 0.000 0.836 56 R CB 0.601 30.735 30.300 -0.277 0.000 1.151 56 R HN 0.367 nan 8.270 nan 0.000 0.450 57 F N 2.037 121.950 119.950 -0.062 0.000 2.598 57 F HA 0.285 4.812 4.527 0.000 0.000 0.327 57 F C 1.166 176.925 175.800 -0.068 0.000 1.057 57 F CA -0.469 57.527 58.000 -0.006 0.000 0.957 57 F CB 1.212 40.228 39.000 0.027 0.000 1.278 57 F HN 0.748 nan 8.300 nan 0.000 0.484 58 D N 0.465 120.987 120.400 0.203 0.000 3.630 58 D HA -0.336 4.304 4.640 0.000 0.000 0.154 58 D C 1.327 177.633 176.300 0.010 0.000 0.923 58 D CA 2.307 56.359 54.000 0.087 0.000 0.967 58 D CB -0.370 40.477 40.800 0.079 0.000 0.459 58 D HN 0.735 nan 8.370 nan 0.000 0.425 59 D N 0.009 120.405 120.400 -0.008 0.000 2.172 59 D HA -0.039 4.601 4.640 0.000 0.000 0.196 59 D C 1.099 177.369 176.300 -0.051 0.000 0.999 59 D CA 2.130 56.114 54.000 -0.027 0.000 0.856 59 D CB -0.259 40.521 40.800 -0.033 0.000 0.934 59 D HN 0.609 nan 8.370 nan 0.000 0.453 60 G N 0.403 109.159 108.800 -0.074 0.000 2.441 60 G HA2 -0.062 3.898 3.960 0.000 0.000 0.233 60 G HA3 -0.062 3.898 3.960 0.000 0.000 0.233 60 G C -0.587 174.230 174.900 -0.138 0.000 1.703 60 G CA -0.632 44.410 45.100 -0.096 0.000 1.020 60 G HN -0.075 nan 8.290 nan 0.000 0.600 61 K N 0.721 121.006 120.400 -0.192 0.000 2.328 61 K HA 0.638 4.958 4.320 0.000 0.000 0.246 61 K C -2.309 174.126 176.600 -0.277 0.000 0.955 61 K CA -2.084 53.960 56.287 -0.406 0.000 0.817 61 K CB 3.183 35.165 32.500 -0.863 0.000 1.208 61 K HN 0.071 nan 8.250 nan 0.000 0.432 62 P HA 0.070 nan 4.420 nan 0.000 0.249 62 P C -1.085 176.351 177.300 0.226 0.000 1.544 62 P CA 0.153 63.246 63.100 -0.011 0.000 0.932 62 P CB -0.141 31.404 31.700 -0.258 0.000 1.524 63 Y N -3.820 116.633 120.300 0.256 0.000 2.705 63 Y HA 0.684 5.234 4.550 0.000 0.000 0.332 63 Y C -1.453 174.390 175.900 -0.095 0.000 1.221 63 Y CA -1.870 56.287 58.100 0.096 0.000 1.059 63 Y CB 0.402 38.872 38.460 0.016 0.000 1.298 63 Y HN -0.352 nan 8.280 nan 0.000 0.459 64 V N 1.777 121.762 119.914 0.119 0.000 2.680 64 V HA 0.674 4.794 4.120 0.000 0.000 0.309 64 V C -0.826 175.342 176.094 0.124 0.000 1.052 64 V CA -0.896 61.368 62.300 -0.060 0.000 0.908 64 V CB 2.019 33.641 31.823 -0.335 0.000 1.001 64 V HN 0.724 nan 8.190 nan 0.000 0.431 65 V N 2.865 122.845 119.914 0.110 0.000 2.547 65 V HA 0.413 4.533 4.120 0.000 0.000 0.299 65 V C 0.448 176.568 176.094 0.045 0.000 1.040 65 V CA -0.671 61.681 62.300 0.085 0.000 0.913 65 V CB 1.982 33.862 31.823 0.094 0.000 0.992 65 V HN 1.022 nan 8.190 nan 0.000 0.449 66 T N 2.970 117.541 114.554 0.029 0.000 2.817 66 T HA 0.228 4.578 4.350 0.000 0.000 0.295 66 T C 0.225 174.856 174.700 -0.115 0.000 0.958 66 T CA -0.680 61.394 62.100 -0.044 0.000 1.157 66 T CB 0.096 68.886 68.868 -0.131 0.000 0.898 66 T HN 0.526 nan 8.240 nan 0.000 0.536 67 R N 2.878 123.324 120.500 -0.090 0.000 2.489 67 R HA 0.344 4.684 4.340 0.000 0.000 0.287 67 R C 1.213 177.457 176.300 -0.095 0.000 1.053 67 R CA 0.064 56.128 56.100 -0.061 0.000 1.036 67 R CB 0.236 30.525 30.300 -0.018 0.000 0.966 67 R HN 0.897 nan 8.270 nan 0.000 0.432 68 A N 2.960 125.757 122.820 -0.039 0.000 2.095 68 A HA -0.040 4.280 4.320 0.000 0.000 0.212 68 A C 0.737 178.353 177.584 0.053 0.000 1.162 68 A CA 0.423 52.470 52.037 0.017 0.000 0.753 68 A CB -0.086 18.926 19.000 0.020 0.000 0.840 68 A HN 0.832 nan 8.150 nan 0.000 0.468 69 D N 0.193 120.610 120.400 0.028 0.000 2.440 69 D HA -0.023 4.617 4.640 0.000 0.000 0.269 69 D C -0.368 175.950 176.300 0.030 0.000 1.249 69 D CA 0.212 54.228 54.000 0.027 0.000 1.055 69 D CB 0.227 41.037 40.800 0.017 0.000 1.104 69 D HN 0.238 nan 8.370 nan 0.000 0.561 70 D N -1.216 119.196 120.400 0.020 0.000 2.336 70 D HA -0.052 4.589 4.640 0.000 0.000 0.229 70 D C -0.054 176.255 176.300 0.016 0.000 1.061 70 D CA -0.034 53.975 54.000 0.016 0.000 0.875 70 D CB -0.437 40.367 40.800 0.007 0.000 0.904 70 D HN 0.096 nan 8.370 nan 0.000 0.525 71 T N 0.634 115.198 114.554 0.018 0.000 2.856 71 T HA 0.305 4.656 4.350 0.000 0.000 0.292 71 T C 1.048 175.764 174.700 0.028 0.000 0.980 71 T CA -0.491 61.621 62.100 0.020 0.000 1.091 71 T CB 1.923 70.799 68.868 0.015 0.000 0.936 71 T HN 0.019 nan 8.240 nan 0.000 0.503 72 R N 1.054 121.582 120.500 0.047 0.000 2.335 72 R HA 0.230 4.570 4.340 0.000 0.000 0.210 72 R C 0.166 176.522 176.300 0.094 0.000 0.892 72 R CA -0.323 55.822 56.100 0.075 0.000 1.048 72 R CB 0.232 30.582 30.300 0.084 0.000 1.067 72 R HN 0.317 nan 8.270 nan 0.000 0.524 73 L N 1.881 123.124 121.223 0.033 0.000 2.363 73 L HA 0.100 4.440 4.340 0.000 0.000 0.286 73 L C 0.641 177.450 176.870 -0.102 0.000 1.106 73 L CA 0.178 54.932 54.840 -0.142 0.000 0.859 73 L CB 0.569 42.536 42.059 -0.153 0.000 1.223 73 L HN -0.014 nan 8.230 nan 0.000 0.446 74 L N 4.829 125.988 121.223 -0.106 0.000 2.072 74 L HA 0.356 4.696 4.340 0.000 0.000 0.205 74 L C 0.936 177.780 176.870 -0.043 0.000 1.079 74 L CA 1.331 56.144 54.840 -0.045 0.000 0.752 74 L CB -0.908 41.145 42.059 -0.009 0.000 0.906 74 L HN 0.829 nan 8.230 nan 0.000 0.436 75 A N -1.263 121.527 122.820 -0.050 0.000 2.597 75 A HA 0.611 4.931 4.320 0.000 0.000 0.292 75 A C -1.072 176.555 177.584 0.072 0.000 1.057 75 A CA -0.584 51.502 52.037 0.081 0.000 0.674 75 A CB 1.277 20.373 19.000 0.159 0.000 1.278 75 A HN 0.029 nan 8.150 nan 0.000 0.416 76 K N 0.173 120.667 120.400 0.156 0.000 2.542 76 K HA 0.807 5.127 4.320 0.000 0.000 0.259 76 K C -1.554 175.139 176.600 0.155 0.000 0.932 76 K CA -0.622 55.701 56.287 0.059 0.000 0.820 76 K CB 1.666 34.130 32.500 -0.061 0.000 1.345 76 K HN 1.536 nan 8.250 nan 0.000 0.432 77 F N -1.056 118.897 119.950 0.005 0.000 2.693 77 F HA 0.443 4.970 4.527 0.000 0.000 0.309 77 F C -1.399 174.542 175.800 0.235 0.000 1.129 77 F CA -1.203 56.770 58.000 -0.046 0.000 0.948 77 F CB 0.892 39.550 39.000 -0.571 0.000 1.315 77 F HN 0.336 nan 8.300 nan 0.000 0.447 78 D N 1.567 122.236 120.400 0.449 0.000 2.424 78 D HA 0.260 4.900 4.640 0.000 0.000 0.244 78 D C -0.092 176.354 176.300 0.243 0.000 1.134 78 D CA -0.061 54.094 54.000 0.258 0.000 0.881 78 D CB 1.885 42.823 40.800 0.230 0.000 1.191 78 D HN 0.468 nan 8.370 nan 0.000 0.445 79 V N 2.381 122.347 119.914 0.088 0.000 2.229 79 V HA 0.216 4.336 4.120 0.000 0.000 0.245 79 V C 0.395 176.582 176.094 0.156 0.000 1.243 79 V CA 0.186 62.586 62.300 0.166 0.000 1.176 79 V CB -0.497 31.435 31.823 0.181 0.000 1.323 79 V HN 0.490 nan 8.190 nan 0.000 0.499 80 S N 4.093 119.897 115.700 0.174 0.000 2.543 80 S HA 0.445 4.915 4.470 0.000 0.000 0.271 80 S C 0.282 174.932 174.600 0.084 0.000 1.148 80 S CA -0.710 57.568 58.200 0.130 0.000 0.914 80 S CB 1.640 64.916 63.200 0.127 0.000 1.096 80 S HN 0.235 nan 8.310 nan 0.000 0.471 81 L N 3.205 124.437 121.223 0.016 0.000 2.450 81 L HA 0.122 4.462 4.340 0.000 0.000 0.224 81 L C 2.243 179.116 176.870 0.005 0.000 1.149 81 L CA 1.888 56.715 54.840 -0.022 0.000 0.816 81 L CB -1.716 40.308 42.059 -0.058 0.000 0.932 81 L HN 0.859 nan 8.230 nan 0.000 0.449 82 A N -0.914 121.929 122.820 0.038 0.000 2.308 82 A HA 0.465 4.785 4.320 0.000 0.000 0.217 82 A C 1.336 178.951 177.584 0.051 0.000 1.216 82 A CA 0.257 52.312 52.037 0.031 0.000 0.864 82 A CB -0.297 18.728 19.000 0.042 0.000 0.902 82 A HN 0.236 nan 8.150 nan 0.000 0.499 83 A N 0.201 123.071 122.820 0.085 0.000 2.507 83 A HA 0.218 4.538 4.320 0.000 0.000 0.235 83 A C 1.472 179.096 177.584 0.067 0.000 1.070 83 A CA 0.426 52.548 52.037 0.143 0.000 0.768 83 A CB 0.222 19.360 19.000 0.229 0.000 1.011 83 A HN 0.406 nan 8.150 nan 0.000 0.502 84 K N 0.118 120.553 120.400 0.059 0.000 2.026 84 K HA -0.163 4.157 4.320 0.000 0.000 0.208 84 K C 1.527 177.990 176.600 -0.229 0.000 1.048 84 K CA 1.815 58.032 56.287 -0.117 0.000 0.929 84 K CB -0.322 32.044 32.500 -0.223 0.000 0.713 84 K HN 0.911 nan 8.250 nan 0.000 0.439 85 H N -0.410 118.542 119.070 -0.196 0.000 2.456 85 H HA -0.071 4.485 4.556 0.000 0.000 0.296 85 H C 1.790 176.871 175.328 -0.412 0.000 1.079 85 H CA 1.000 56.789 56.048 -0.432 0.000 1.322 85 H CB 0.132 29.480 29.762 -0.689 0.000 1.388 85 H HN 0.231 nan 8.280 nan 0.000 0.538 86 M N 0.898 120.414 119.600 -0.141 0.000 2.556 86 M HA -0.018 4.462 4.480 0.000 0.000 0.245 86 M C 2.293 178.533 176.300 -0.100 0.000 1.128 86 M CA 0.348 55.568 55.300 -0.134 0.000 1.069 86 M CB -0.440 32.118 32.600 -0.071 0.000 1.469 86 M HN 0.185 nan 8.290 nan 0.000 0.494 87 S N 1.070 116.711 115.700 -0.098 0.000 2.440 87 S HA -0.131 4.339 4.470 0.000 0.000 0.240 87 S C 1.267 175.828 174.600 -0.065 0.000 1.014 87 S CA 1.319 59.472 58.200 -0.078 0.000 0.980 87 S CB -0.391 62.760 63.200 -0.082 0.000 0.775 87 S HN 0.443 nan 8.310 nan 0.000 0.499 88 N N 1.525 120.183 118.700 -0.070 0.000 2.236 88 N HA 0.123 4.863 4.740 0.000 0.000 0.196 88 N C 0.199 175.707 175.510 -0.004 0.000 1.114 88 N CA 0.728 53.759 53.050 -0.032 0.000 0.859 88 N CB 0.586 39.056 38.487 -0.028 0.000 0.982 88 N HN 0.748 nan 8.380 nan 0.000 0.493 89 T N -2.568 111.970 114.554 -0.026 0.000 2.904 89 T HA 0.079 4.430 4.350 0.000 0.000 0.290 89 T C 1.174 175.898 174.700 0.040 0.000 1.018 89 T CA -0.577 61.519 62.100 -0.007 0.000 1.075 89 T CB 1.125 69.960 68.868 -0.055 0.000 0.986 89 T HN 0.179 nan 8.240 nan 0.000 0.523 90 Y N 1.948 122.206 120.300 -0.070 0.000 2.274 90 Y HA -0.057 4.493 4.550 0.000 0.000 0.290 90 Y C 2.013 177.891 175.900 -0.035 0.000 1.145 90 Y CA 1.140 59.211 58.100 -0.047 0.000 1.203 90 Y CB -0.197 38.219 38.460 -0.074 0.000 0.984 90 Y HN 0.625 nan 8.280 nan 0.000 0.533 91 L N -0.242 120.984 121.223 0.004 0.000 2.012 91 L HA -0.245 4.095 4.340 0.000 0.000 0.210 91 L C 2.410 179.220 176.870 -0.101 0.000 1.073 91 L CA 2.313 57.096 54.840 -0.095 0.000 0.748 91 L CB -1.015 40.952 42.059 -0.154 0.000 0.891 91 L HN 0.172 nan 8.230 nan 0.000 0.431 92 S N -0.569 115.081 115.700 -0.083 0.000 2.406 92 S HA -0.054 4.416 4.470 0.000 0.000 0.228 92 S C 1.922 176.474 174.600 -0.079 0.000 1.020 92 S CA 0.795 58.954 58.200 -0.068 0.000 0.965 92 S CB -0.793 62.370 63.200 -0.062 0.000 0.798 92 S HN 0.679 nan 8.310 nan 0.000 0.488 93 G N 1.953 110.694 108.800 -0.098 0.000 2.440 93 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 93 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 93 G C 1.306 176.177 174.900 -0.048 0.000 1.154 93 G CA 0.790 45.839 45.100 -0.086 0.000 0.767 93 G HN 0.492 nan 8.290 nan 0.000 0.552 94 I N 1.159 121.654 120.570 -0.126 0.000 2.193 94 I HA -0.065 4.105 4.170 0.000 0.000 0.240 94 I C 3.315 179.570 176.117 0.231 0.000 1.084 94 I CA 0.815 62.155 61.300 0.065 0.000 1.365 94 I CB -0.387 37.592 38.000 -0.034 0.000 1.064 94 I HN 0.224 nan 8.210 nan 0.000 0.410 95 A N 1.342 124.247 122.820 0.142 0.000 1.997 95 A HA -0.319 4.001 4.320 0.000 0.000 0.221 95 A C 2.299 179.929 177.584 0.077 0.000 1.172 95 A CA 2.298 54.446 52.037 0.185 0.000 0.645 95 A CB -1.041 18.019 19.000 0.100 0.000 0.813 95 A HN 0.708 nan 8.150 nan 0.000 0.454 96 Q N -1.980 117.739 119.800 -0.135 0.000 2.297 96 Q HA -0.201 4.139 4.340 0.000 0.000 0.208 96 Q C 0.889 176.578 176.000 -0.519 0.000 0.981 96 Q CA 1.764 57.353 55.803 -0.356 0.000 0.876 96 Q CB -0.538 27.879 28.738 -0.535 0.000 0.921 96 Q HN 0.733 nan 8.270 nan 0.000 0.446 97 Y N -0.480 119.753 120.300 -0.111 0.000 2.470 97 Y HA 0.267 4.817 4.550 0.000 0.000 0.284 97 Y C -0.464 175.015 175.900 -0.702 0.000 1.188 97 Y CA -0.251 57.621 58.100 -0.380 0.000 1.269 97 Y CB 0.151 38.328 38.460 -0.472 0.000 1.094 97 Y HN 0.049 nan 8.280 nan 0.000 0.518 98 Y N -2.477 117.855 120.300 0.053 0.000 2.553 98 Y HA 0.291 4.841 4.550 0.000 0.000 0.347 98 Y C 1.144 177.058 175.900 0.023 0.000 1.019 98 Y CA -1.109 57.019 58.100 0.046 0.000 1.032 98 Y CB 1.627 40.123 38.460 0.060 0.000 1.284 98 Y HN -0.299 nan 8.280 nan 0.000 0.466 99 T N 0.209 114.863 114.554 0.167 0.000 2.976 99 T HA 0.078 4.428 4.350 0.000 0.000 0.257 99 T C 0.045 174.852 174.700 0.178 0.000 1.051 99 T CA 1.158 63.306 62.100 0.080 0.000 1.141 99 T CB 0.044 68.914 68.868 0.003 0.000 0.881 99 T HN 0.548 nan 8.240 nan 0.000 0.461 100 Q N -0.685 119.231 119.800 0.194 0.000 2.484 100 Q HA 0.626 4.966 4.340 0.000 0.000 0.285 100 Q C -1.547 174.601 176.000 0.246 0.000 1.097 100 Q CA -1.118 54.831 55.803 0.243 0.000 0.802 100 Q CB 2.672 31.466 28.738 0.093 0.000 1.444 100 Q HN 0.479 nan 8.270 nan 0.000 0.429 101 Y N -1.998 118.391 120.300 0.148 0.000 2.744 101 Y HA 0.815 5.365 4.550 0.000 0.000 0.330 101 Y C -1.447 174.426 175.900 -0.046 0.000 1.263 101 Y CA -0.800 57.287 58.100 -0.022 0.000 1.065 101 Y CB 1.282 39.660 38.460 -0.136 0.000 1.306 101 Y HN 0.724 nan 8.280 nan 0.000 0.459 102 S N 0.277 115.649 115.700 -0.546 0.000 2.578 102 S HA 0.853 5.323 4.470 0.000 0.000 0.272 102 S C -0.484 173.827 174.600 -0.482 0.000 1.145 102 S CA -0.247 57.332 58.200 -1.035 0.000 0.835 102 S CB 0.925 63.252 63.200 -1.454 0.000 1.104 102 S HN 2.704 nan 8.310 nan 0.000 0.458 103 G N 0.403 108.992 108.800 -0.352 0.000 2.353 103 G HA2 0.315 4.275 3.960 0.000 0.000 0.615 103 G HA3 0.315 4.275 3.960 0.000 0.000 0.615 103 G C -0.810 174.271 174.900 0.302 0.000 1.280 103 G CA -0.366 44.749 45.100 0.024 0.000 1.000 103 G HN 1.281 nan 8.290 nan 0.000 0.516 104 T N 0.602 115.300 114.554 0.241 0.000 2.845 104 T HA 0.625 4.975 4.350 0.000 0.000 0.288 104 T C 0.467 175.237 174.700 0.118 0.000 0.980 104 T CA 0.094 62.276 62.100 0.137 0.000 1.071 104 T CB 0.987 69.865 68.868 0.015 0.000 0.941 104 T HN 0.546 nan 8.240 nan 0.000 0.487 105 I N 3.536 124.112 120.570 0.010 0.000 2.404 105 I HA 0.344 4.514 4.170 0.000 0.000 0.293 105 I C -0.198 175.838 176.117 -0.135 0.000 0.992 105 I CA -0.976 60.242 61.300 -0.136 0.000 1.149 105 I CB 1.554 39.491 38.000 -0.105 0.000 1.315 105 I HN 0.457 nan 8.210 nan 0.000 0.446 106 N N 5.742 124.337 118.700 -0.176 0.000 2.430 106 N HA 0.563 5.303 4.740 0.000 0.000 0.292 106 N C -1.066 174.282 175.510 -0.270 0.000 1.051 106 N CA -0.518 52.386 53.050 -0.242 0.000 0.917 106 N CB 1.968 40.280 38.487 -0.291 0.000 1.164 106 N HN 0.256 nan 8.380 nan 0.000 0.484 107 L N 2.044 123.091 121.223 -0.293 0.000 2.334 107 L HA 0.422 4.762 4.340 0.000 0.000 0.273 107 L C -0.545 175.953 176.870 -0.620 0.000 1.013 107 L CA -0.512 54.150 54.840 -0.297 0.000 0.816 107 L CB 1.011 43.049 42.059 -0.035 0.000 1.278 107 L HN 0.547 nan 8.230 nan 0.000 0.431 108 H N 2.636 121.456 119.070 -0.417 0.000 2.589 108 H HA 0.589 5.145 4.556 0.000 0.000 0.351 108 H C -1.323 173.742 175.328 -0.437 0.000 1.074 108 H CA -0.270 55.593 56.048 -0.308 0.000 1.203 108 H CB 1.264 30.917 29.762 -0.182 0.000 1.558 108 H HN 0.264 nan 8.280 nan 0.000 0.522 109 F N 2.571 122.628 119.950 0.178 0.000 2.467 109 F HA 0.415 4.942 4.527 0.000 0.000 0.336 109 F C -0.077 175.875 175.800 0.254 0.000 1.123 109 F CA -0.663 57.472 58.000 0.225 0.000 0.964 109 F CB 1.552 40.689 39.000 0.230 0.000 1.136 109 F HN 0.283 nan 8.300 nan 0.000 0.447 110 M N 5.185 125.028 119.600 0.404 0.000 2.093 110 M HA 0.394 4.874 4.480 0.000 0.000 0.297 110 M C -1.561 174.956 176.300 0.362 0.000 0.938 110 M CA -0.812 54.700 55.300 0.353 0.000 0.920 110 M CB 1.041 33.798 32.600 0.261 0.000 1.517 110 M HN 0.566 nan 8.290 nan 0.000 0.427 111 F N 3.322 123.412 119.950 0.234 0.000 2.495 111 F HA 0.264 4.791 4.527 0.000 0.000 0.365 111 F C 0.756 176.630 175.800 0.123 0.000 1.090 111 F CA 0.955 59.067 58.000 0.186 0.000 1.235 111 F CB 1.207 40.357 39.000 0.249 0.000 1.119 111 F HN 0.603 nan 8.300 nan 0.000 0.562 112 T N 4.589 118.832 114.554 -0.518 0.000 3.023 112 T HA 0.220 4.570 4.350 0.000 0.000 0.253 112 T C 0.951 175.242 174.700 -0.681 0.000 1.038 112 T CA 0.390 62.213 62.100 -0.462 0.000 0.962 112 T CB -0.489 68.176 68.868 -0.338 0.000 1.018 112 T HN 0.794 nan 8.240 nan 0.000 0.521 113 G N 1.057 108.952 108.800 -1.509 0.000 2.750 113 G HA2 0.279 4.239 3.960 0.000 0.000 0.250 113 G HA3 0.279 4.239 3.960 0.000 0.000 0.250 113 G C 0.205 174.922 174.900 -0.305 0.000 1.230 113 G CA -0.337 44.199 45.100 -0.941 0.000 0.883 113 G HN 0.315 nan 8.290 nan 0.000 0.573 114 S N -1.770 113.874 115.700 -0.093 0.000 2.614 114 S HA 0.205 4.675 4.470 0.000 0.000 0.265 114 S C 1.938 176.592 174.600 0.090 0.000 1.303 114 S CA 0.190 58.389 58.200 -0.001 0.000 1.000 114 S CB 0.544 63.749 63.200 0.010 0.000 0.935 114 S HN 0.568 nan 8.310 nan 0.000 0.551 115 T N 1.797 116.396 114.554 0.074 0.000 2.849 115 T HA -0.124 4.226 4.350 0.000 0.000 0.270 115 T C 0.959 175.717 174.700 0.096 0.000 1.066 115 T CA 1.631 63.786 62.100 0.093 0.000 1.130 115 T CB -0.426 68.478 68.868 0.060 0.000 0.864 115 T HN 0.814 nan 8.240 nan 0.000 0.481 116 D N 0.561 121.010 120.400 0.082 0.000 2.342 116 D HA 0.087 4.727 4.640 0.000 0.000 0.221 116 D C -0.125 176.232 176.300 0.094 0.000 1.101 116 D CA -0.184 53.858 54.000 0.070 0.000 0.837 116 D CB -0.106 40.721 40.800 0.045 0.000 0.938 116 D HN 0.096 nan 8.370 nan 0.000 0.508 117 S N 0.003 115.800 115.700 0.161 0.000 2.442 117 S HA 0.520 4.990 4.470 0.000 0.000 0.297 117 S C -0.225 174.513 174.600 0.231 0.000 1.131 117 S CA -0.718 57.619 58.200 0.229 0.000 1.092 117 S CB 1.798 65.197 63.200 0.332 0.000 0.998 117 S HN 0.023 nan 8.310 nan 0.000 0.478 118 K N 1.298 121.752 120.400 0.090 0.000 2.375 118 K HA 0.879 5.199 4.320 0.000 0.000 0.249 118 K C -0.877 175.609 176.600 -0.191 0.000 0.942 118 K CA -0.373 55.870 56.287 -0.073 0.000 0.806 118 K CB 2.010 34.469 32.500 -0.068 0.000 1.227 118 K HN 0.741 nan 8.250 nan 0.000 0.430 119 A N 1.717 124.293 122.820 -0.407 0.000 2.599 119 A HA 0.792 5.112 4.320 0.000 0.000 0.290 119 A C -1.770 175.377 177.584 -0.729 0.000 1.101 119 A CA -0.711 50.979 52.037 -0.579 0.000 0.674 119 A CB 1.684 20.208 19.000 -0.793 0.000 1.277 119 A HN 0.619 nan 8.150 nan 0.000 0.419 120 R N 0.447 120.416 120.500 -0.885 0.000 2.514 120 R HA 0.652 4.992 4.340 0.000 0.000 0.296 120 R C -1.980 173.701 176.300 -1.032 0.000 1.012 120 R CA -0.302 55.316 56.100 -0.805 0.000 0.897 120 R CB 1.020 31.032 30.300 -0.480 0.000 1.184 120 R HN 0.728 nan 8.270 nan 0.000 0.440 121 Y N 2.824 122.498 120.300 -1.043 0.000 2.650 121 Y HA 0.605 5.156 4.550 0.000 0.000 0.331 121 Y C 0.123 175.445 175.900 -0.964 0.000 1.082 121 Y CA -1.015 56.421 58.100 -1.107 0.000 1.171 121 Y CB 2.052 39.495 38.460 -1.694 0.000 1.326 121 Y HN 0.440 nan 8.280 nan 0.000 0.513 122 M N 1.727 121.122 119.600 -0.342 0.000 2.322 122 M HA 0.629 5.109 4.480 0.000 0.000 0.285 122 M C -2.540 173.832 176.300 0.119 0.000 1.119 122 M CA -0.659 54.601 55.300 -0.066 0.000 0.953 122 M CB 1.883 34.429 32.600 -0.089 0.000 1.701 122 M HN 0.532 nan 8.290 nan 0.000 0.479 123 V N 4.147 124.126 119.914 0.109 0.000 2.680 123 V HA 1.039 5.159 4.120 0.000 0.000 0.309 123 V C -1.304 174.760 176.094 -0.050 0.000 1.052 123 V CA 0.037 62.338 62.300 0.003 0.000 0.908 123 V CB 1.799 33.502 31.823 -0.200 0.000 1.001 123 V HN 1.076 nan 8.190 nan 0.000 0.431 124 A N 5.016 127.904 122.820 0.113 0.000 2.515 124 A HA 0.736 5.056 4.320 0.000 0.000 0.298 124 A C -1.978 175.789 177.584 0.305 0.000 1.059 124 A CA -0.539 51.624 52.037 0.209 0.000 0.698 124 A CB 1.633 20.763 19.000 0.216 0.000 1.289 124 A HN 1.324 nan 8.150 nan 0.000 0.404 125 Y N 2.236 122.693 120.300 0.262 0.000 2.342 125 Y HA 0.647 5.197 4.550 0.000 0.000 0.338 125 Y C -1.077 174.947 175.900 0.208 0.000 0.965 125 Y CA -1.311 56.935 58.100 0.243 0.000 1.159 125 Y CB 0.716 39.342 38.460 0.278 0.000 1.157 125 Y HN 0.443 nan 8.280 nan 0.000 0.486 126 I N 10.266 130.655 120.570 -0.302 0.000 2.291 126 I HA 0.307 4.477 4.170 0.000 0.000 0.290 126 I C -2.044 173.731 176.117 -0.571 0.000 1.050 126 I CA -2.303 58.864 61.300 -0.222 0.000 1.245 126 I CB 0.644 38.746 38.000 0.170 0.000 1.405 126 I HN 0.495 nan 8.210 nan 0.000 0.478 127 P HA 0.204 nan 4.420 nan 0.000 0.273 127 P C -2.622 174.547 177.300 -0.218 0.000 1.250 127 P CA -1.296 61.499 63.100 -0.508 0.000 0.793 127 P CB -0.253 31.330 31.700 -0.194 0.000 1.011 128 P HA 0.161 nan 4.420 nan 0.000 0.274 128 P C 0.699 177.979 177.300 -0.033 0.000 1.237 128 P CA 0.458 63.461 63.100 -0.163 0.000 0.793 128 P CB 0.334 31.926 31.700 -0.180 0.000 0.977 129 G N -0.560 108.258 108.800 0.029 0.000 2.480 129 G HA2 -0.127 3.833 3.960 0.000 0.000 0.193 129 G HA3 -0.127 3.833 3.960 0.000 0.000 0.193 129 G C -0.309 174.644 174.900 0.088 0.000 1.004 129 G CA -0.184 44.944 45.100 0.046 0.000 0.696 129 G HN 0.588 nan 8.290 nan 0.000 0.478 130 V N 0.923 120.933 119.914 0.160 0.000 2.834 130 V HA 0.531 4.651 4.120 0.000 0.000 0.313 130 V C 1.501 177.718 176.094 0.205 0.000 1.060 130 V CA 0.184 62.574 62.300 0.150 0.000 0.989 130 V CB 1.760 33.666 31.823 0.138 0.000 1.041 130 V HN 0.385 nan 8.190 nan 0.000 0.459 131 E N 0.766 121.028 120.200 0.104 0.000 2.112 131 E HA 0.011 4.361 4.350 0.000 0.000 0.190 131 E C -0.145 176.467 176.600 0.020 0.000 0.979 131 E CA 1.031 57.485 56.400 0.091 0.000 0.814 131 E CB 0.353 30.077 29.700 0.039 0.000 0.762 131 E HN 0.866 nan 8.360 nan 0.000 0.460 132 T N 0.361 114.839 114.554 -0.128 0.000 2.982 132 T HA 0.338 4.688 4.350 0.000 0.000 0.321 132 T C -2.811 171.606 174.700 -0.471 0.000 1.229 132 T CA -1.595 60.290 62.100 -0.358 0.000 1.044 132 T CB 1.742 70.484 68.868 -0.210 0.000 1.184 132 T HN -0.213 nan 8.240 nan 0.000 0.477 133 P HA 0.237 nan 4.420 nan 0.000 0.266 133 P C -2.342 174.812 177.300 -0.242 0.000 1.195 133 P CA -0.918 61.844 63.100 -0.562 0.000 0.768 133 P CB -0.295 30.963 31.700 -0.736 0.000 0.838 134 P HA 0.104 nan 4.420 nan 0.000 0.276 134 P C -0.650 176.701 177.300 0.086 0.000 1.230 134 P CA -0.076 63.023 63.100 -0.001 0.000 0.776 134 P CB 0.745 32.463 31.700 0.030 0.000 0.888 135 D N -0.387 120.053 120.400 0.067 0.000 2.325 135 D HA 0.084 4.724 4.640 0.000 0.000 0.225 135 D C 0.100 176.536 176.300 0.226 0.000 1.096 135 D CA 0.145 54.217 54.000 0.120 0.000 0.844 135 D CB -0.055 40.764 40.800 0.031 0.000 0.925 135 D HN 0.174 nan 8.370 nan 0.000 0.513 136 T N 0.322 114.976 114.554 0.166 0.000 2.861 136 T HA 0.253 4.603 4.350 0.000 0.000 0.287 136 T C -2.065 172.439 174.700 -0.326 0.000 1.003 136 T CA -2.005 60.096 62.100 0.001 0.000 0.977 136 T CB 2.081 70.929 68.868 -0.034 0.000 0.996 136 T HN -0.310 nan 8.240 nan 0.000 0.448 137 P HA -0.055 nan 4.420 nan 0.000 0.216 137 P C 1.017 177.998 177.300 -0.532 0.000 1.150 137 P CA 0.917 63.499 63.100 -0.863 0.000 0.837 137 P CB 0.345 31.712 31.700 -0.555 0.000 0.786 138 E N -0.159 119.849 120.200 -0.319 0.000 2.085 138 E HA -0.197 4.153 4.350 0.000 0.000 0.194 138 E C 1.883 178.384 176.600 -0.165 0.000 0.994 138 E CA 1.327 57.594 56.400 -0.223 0.000 0.801 138 E CB -0.633 28.994 29.700 -0.123 0.000 0.743 138 E HN 0.447 nan 8.360 nan 0.000 0.453 139 E N 0.024 120.157 120.200 -0.111 0.000 2.076 139 E HA -0.017 4.333 4.350 0.000 0.000 0.190 139 E C 2.025 178.626 176.600 0.000 0.000 0.979 139 E CA 0.780 57.193 56.400 0.021 0.000 0.807 139 E CB -0.110 29.591 29.700 0.001 0.000 0.761 139 E HN 0.253 nan 8.360 nan 0.000 0.454 140 A N 1.578 124.293 122.820 -0.175 0.000 2.067 140 A HA -0.024 4.296 4.320 0.000 0.000 0.219 140 A C 2.369 179.797 177.584 -0.260 0.000 1.158 140 A CA 1.252 53.184 52.037 -0.176 0.000 0.661 140 A CB -0.528 18.299 19.000 -0.288 0.000 0.801 140 A HN 0.267 nan 8.150 nan 0.000 0.452 141 A N -0.686 121.856 122.820 -0.463 0.000 2.032 141 A HA -0.230 4.090 4.320 0.000 0.000 0.221 141 A C 1.783 179.169 177.584 -0.330 0.000 1.165 141 A CA 1.536 53.181 52.037 -0.653 0.000 0.645 141 A CB -0.942 17.678 19.000 -0.634 0.000 0.807 141 A HN 0.701 nan 8.150 nan 0.000 0.453 142 H N -1.579 117.476 119.070 -0.025 0.000 2.563 142 H HA 0.055 4.611 4.556 0.000 0.000 0.272 142 H C 0.626 176.012 175.328 0.098 0.000 1.005 142 H CA 0.448 56.525 56.048 0.048 0.000 1.171 142 H CB -0.369 29.401 29.762 0.012 0.000 1.351 142 H HN 0.481 nan 8.280 nan 0.000 0.602 143 C N 0.530 119.946 119.300 0.193 0.000 2.352 143 C HA 0.352 4.812 4.460 0.000 0.000 0.387 143 C C 1.271 176.435 174.990 0.290 0.000 1.294 143 C CA -0.884 58.257 59.018 0.205 0.000 2.137 143 C CB 1.096 28.930 27.740 0.156 0.000 2.146 143 C HN 0.213 nan 8.230 nan 0.000 0.559 144 I N 3.401 124.139 120.570 0.280 0.000 2.662 144 I HA 0.160 4.330 4.170 0.000 0.000 0.285 144 I C 0.589 176.930 176.117 0.373 0.000 1.161 144 I CA 1.201 62.679 61.300 0.296 0.000 1.415 144 I CB -0.283 37.931 38.000 0.357 0.000 1.385 144 I HN 0.779 nan 8.210 nan 0.000 0.552 145 H N 4.975 124.163 119.070 0.198 0.000 2.990 145 H HA 0.863 5.419 4.556 0.000 0.000 0.336 145 H C -1.909 173.464 175.328 0.075 0.000 1.306 145 H CA -1.258 54.838 56.048 0.081 0.000 1.118 145 H CB 1.725 31.493 29.762 0.009 0.000 1.856 145 H HN 0.544 nan 8.280 nan 0.000 0.538 146 A N 1.254 124.117 122.820 0.073 0.000 2.549 146 A HA 0.508 4.828 4.320 0.000 0.000 0.297 146 A C -1.075 176.612 177.584 0.171 0.000 1.061 146 A CA -0.741 51.365 52.037 0.115 0.000 0.690 146 A CB 2.333 21.485 19.000 0.254 0.000 1.287 146 A HN 0.712 nan 8.150 nan 0.000 0.402 147 E N 0.035 120.320 120.200 0.141 0.000 2.277 147 E HA 0.645 4.995 4.350 0.000 0.000 0.266 147 E C -1.585 175.040 176.600 0.042 0.000 0.901 147 E CA -0.481 55.944 56.400 0.041 0.000 0.782 147 E CB 2.235 31.922 29.700 -0.022 0.000 1.228 147 E HN 0.715 nan 8.360 nan 0.000 0.424 148 W N 1.653 122.718 121.300 -0.391 0.000 3.248 148 W HA 0.407 5.067 4.660 0.000 0.000 0.311 148 W C -1.765 174.617 176.519 -0.228 0.000 1.258 148 W CA -0.797 56.318 57.345 -0.383 0.000 1.191 148 W CB 0.347 29.327 29.460 -0.800 0.000 1.389 148 W HN 0.360 nan 8.180 nan 0.000 0.561 149 D N 0.373 120.691 120.400 -0.136 0.000 2.392 149 D HA 0.543 5.183 4.640 0.000 0.000 0.246 149 D C -0.597 175.663 176.300 -0.068 0.000 1.013 149 D CA -0.679 53.176 54.000 -0.241 0.000 0.993 149 D CB 1.325 42.008 40.800 -0.195 0.000 1.219 149 D HN 0.327 nan 8.370 nan 0.000 0.538 150 T N -0.533 113.910 114.554 -0.185 0.000 2.919 150 T HA 0.607 4.957 4.350 0.000 0.000 0.302 150 T C 0.290 174.987 174.700 -0.005 0.000 1.031 150 T CA 0.542 62.557 62.100 -0.142 0.000 1.127 150 T CB 0.605 69.219 68.868 -0.425 0.000 0.952 150 T HN 0.645 nan 8.240 nan 0.000 0.540 151 G N 1.174 110.030 108.800 0.093 0.000 2.510 151 G HA2 0.338 4.298 3.960 0.000 0.000 0.277 151 G HA3 0.338 4.298 3.960 0.000 0.000 0.277 151 G C 0.246 175.228 174.900 0.135 0.000 1.223 151 G CA -0.662 44.497 45.100 0.099 0.000 0.887 151 G HN 0.596 nan 8.290 nan 0.000 0.485 152 L N 0.595 121.885 121.223 0.112 0.000 2.043 152 L HA 0.086 4.426 4.340 0.000 0.000 0.212 152 L C 1.129 178.078 176.870 0.130 0.000 1.075 152 L CA 1.390 56.295 54.840 0.109 0.000 0.752 152 L CB -0.538 41.572 42.059 0.086 0.000 0.891 152 L HN 0.482 nan 8.230 nan 0.000 0.432 153 N N -1.370 117.419 118.700 0.148 0.000 2.419 153 N HA 0.085 4.825 4.740 0.000 0.000 0.264 153 N C 1.031 176.677 175.510 0.226 0.000 1.031 153 N CA 0.379 53.529 53.050 0.167 0.000 0.951 153 N CB 1.038 39.621 38.487 0.161 0.000 1.101 153 N HN 0.168 nan 8.380 nan 0.000 0.488 154 S N 2.083 117.919 115.700 0.226 0.000 2.414 154 S HA -0.022 4.448 4.470 0.000 0.000 0.227 154 S C 0.783 175.575 174.600 0.320 0.000 1.022 154 S CA 0.636 59.011 58.200 0.292 0.000 0.958 154 S CB 0.314 63.657 63.200 0.238 0.000 0.797 154 S HN 0.448 nan 8.310 nan 0.000 0.493 155 K N 0.654 121.203 120.400 0.249 0.000 2.130 155 K HA 0.503 4.823 4.320 0.000 0.000 0.268 155 K C -1.832 174.906 176.600 0.231 0.000 0.983 155 K CA -0.691 55.740 56.287 0.239 0.000 0.893 155 K CB 1.083 33.678 32.500 0.159 0.000 1.066 155 K HN 0.308 nan 8.250 nan 0.000 0.450 156 F N 1.499 121.455 119.950 0.010 0.000 2.557 156 F HA 0.313 4.840 4.527 0.000 0.000 0.316 156 F C -1.014 174.724 175.800 -0.103 0.000 1.141 156 F CA -0.329 57.536 58.000 -0.225 0.000 0.922 156 F CB 1.853 40.284 39.000 -0.948 0.000 1.194 156 F HN 0.308 nan 8.300 nan 0.000 0.443 157 T N 6.669 120.694 114.554 -0.882 0.000 2.855 157 T HA 0.558 4.908 4.350 0.000 0.000 0.281 157 T C -1.691 172.577 174.700 -0.720 0.000 1.007 157 T CA -0.384 61.343 62.100 -0.621 0.000 1.009 157 T CB 1.349 69.963 68.868 -0.423 0.000 0.983 157 T HN 0.498 nan 8.240 nan 0.000 0.455 158 F N 1.284 120.963 119.950 -0.452 0.000 2.578 158 F HA 0.563 5.090 4.527 0.000 0.000 0.311 158 F C -0.664 175.060 175.800 -0.127 0.000 1.094 158 F CA -0.603 57.279 58.000 -0.196 0.000 0.923 158 F CB 1.720 40.811 39.000 0.151 0.000 1.230 158 F HN 0.472 nan 8.300 nan 0.000 0.450 159 S N 5.952 121.091 115.700 -0.936 0.000 2.462 159 S HA 0.560 5.030 4.470 0.000 0.000 0.294 159 S C -0.418 173.719 174.600 -0.770 0.000 1.144 159 S CA -0.591 57.225 58.200 -0.640 0.000 1.088 159 S CB 1.111 64.050 63.200 -0.435 0.000 1.009 159 S HN 0.466 nan 8.310 nan 0.000 0.484 160 I N 5.633 125.997 120.570 -0.344 0.000 2.337 160 I HA 0.251 4.421 4.170 0.000 0.000 0.291 160 I C -1.890 174.065 176.117 -0.270 0.000 1.046 160 I CA -2.140 59.019 61.300 -0.235 0.000 1.324 160 I CB 0.796 38.765 38.000 -0.051 0.000 1.409 160 I HN 0.331 nan 8.210 nan 0.000 0.494 161 P HA -0.036 nan 4.420 nan 0.000 0.274 161 P C -1.268 175.902 177.300 -0.217 0.000 1.231 161 P CA -0.129 62.825 63.100 -0.243 0.000 0.790 161 P CB 0.700 32.273 31.700 -0.213 0.000 0.951 162 Y N 2.650 122.859 120.300 -0.152 0.000 2.404 162 Y HA 0.411 4.961 4.550 0.000 0.000 0.344 162 Y C -0.984 174.854 175.900 -0.102 0.000 0.970 162 Y CA -0.274 57.761 58.100 -0.109 0.000 1.180 162 Y CB 0.544 38.952 38.460 -0.087 0.000 1.138 162 Y HN 0.040 nan 8.280 nan 0.000 0.510 163 V N 6.151 125.755 119.914 -0.517 0.000 2.419 163 V HA 0.535 4.655 4.120 0.000 0.000 0.287 163 V C -0.619 175.224 176.094 -0.419 0.000 1.017 163 V CA -0.417 61.697 62.300 -0.311 0.000 0.844 163 V CB 1.094 32.891 31.823 -0.042 0.000 1.011 163 V HN 0.765 nan 8.190 nan 0.000 0.429 164 S N 3.170 118.603 115.700 -0.444 0.000 2.643 164 S HA 0.796 5.266 4.470 0.000 0.000 0.270 164 S C 0.881 175.386 174.600 -0.158 0.000 1.166 164 S CA 0.413 58.413 58.200 -0.333 0.000 0.815 164 S CB 1.994 64.875 63.200 -0.532 0.000 1.139 164 S HN 0.916 nan 8.310 nan 0.000 0.472 165 A N 1.391 124.147 122.820 -0.107 0.000 1.872 165 A HA 0.604 4.924 4.320 0.000 0.000 0.214 165 A C 1.276 178.838 177.584 -0.037 0.000 1.187 165 A CA 1.293 53.295 52.037 -0.059 0.000 0.614 165 A CB -1.294 17.675 19.000 -0.051 0.000 0.826 165 A HN 1.391 nan 8.150 nan 0.000 0.442 166 A N -0.374 122.422 122.820 -0.040 0.000 2.287 166 A HA 0.438 4.758 4.320 0.000 0.000 0.273 166 A C 0.349 177.950 177.584 0.030 0.000 1.091 166 A CA 0.068 52.098 52.037 -0.012 0.000 0.817 166 A CB 0.180 19.161 19.000 -0.032 0.000 1.069 166 A HN 0.249 nan 8.150 nan 0.000 0.492 167 D N -1.063 119.330 120.400 -0.012 0.000 2.269 167 D HA 0.094 4.734 4.640 0.000 0.000 0.208 167 D C -0.429 175.588 176.300 -0.473 0.000 0.963 167 D CA 1.703 55.599 54.000 -0.174 0.000 0.864 167 D CB -0.060 40.619 40.800 -0.202 0.000 0.936 167 D HN 0.515 nan 8.370 nan 0.000 0.505 168 Y N -0.998 119.247 120.300 -0.091 0.000 2.634 168 Y HA 0.655 5.205 4.550 0.000 0.000 0.340 168 Y C -0.218 175.594 175.900 -0.147 0.000 1.058 168 Y CA -1.357 56.627 58.100 -0.194 0.000 1.081 168 Y CB 1.867 40.236 38.460 -0.152 0.000 1.295 168 Y HN -0.244 nan 8.280 nan 0.000 0.487 169 A N 0.121 122.921 122.820 -0.032 0.000 2.556 169 A HA 0.651 4.971 4.320 0.000 0.000 0.294 169 A C -2.030 175.684 177.584 0.216 0.000 1.091 169 A CA -0.747 51.255 52.037 -0.058 0.000 0.704 169 A CB 0.776 19.726 19.000 -0.084 0.000 1.300 169 A HN 0.737 nan 8.150 nan 0.000 0.406 170 Y N 0.812 121.212 120.300 0.166 0.000 2.359 170 Y HA 0.188 4.738 4.550 0.000 0.000 0.330 170 Y C 2.043 178.114 175.900 0.284 0.000 1.143 170 Y CA 0.131 58.341 58.100 0.184 0.000 1.318 170 Y CB 1.247 39.776 38.460 0.115 0.000 1.234 170 Y HN 0.873 nan 8.280 nan 0.000 0.522 171 T N -0.716 114.086 114.554 0.413 0.000 3.043 171 T HA 0.169 4.519 4.350 0.000 0.000 0.263 171 T C 0.743 175.546 174.700 0.173 0.000 1.094 171 T CA 0.298 62.570 62.100 0.287 0.000 1.127 171 T CB 0.020 69.014 68.868 0.210 0.000 0.905 171 T HN 0.573 nan 8.240 nan 0.000 0.490 172 A N 0.784 123.692 122.820 0.145 0.000 2.256 172 A HA 0.739 5.059 4.320 0.000 0.000 0.318 172 A C 0.010 177.665 177.584 0.119 0.000 1.103 172 A CA -0.700 51.383 52.037 0.077 0.000 0.860 172 A CB 1.273 20.272 19.000 -0.001 0.000 1.182 172 A HN 0.275 nan 8.150 nan 0.000 0.501 173 S N -0.415 115.334 115.700 0.081 0.000 2.519 173 S HA 0.444 4.914 4.470 0.000 0.000 0.309 173 S C -0.871 173.770 174.600 0.069 0.000 1.100 173 S CA -0.588 57.669 58.200 0.094 0.000 1.059 173 S CB 0.866 64.116 63.200 0.084 0.000 1.008 173 S HN 0.760 nan 8.310 nan 0.000 0.478 174 D N 1.738 122.188 120.400 0.083 0.000 2.339 174 D HA 0.214 4.854 4.640 0.000 0.000 0.245 174 D C 1.680 178.012 176.300 0.052 0.000 1.115 174 D CA 0.173 54.209 54.000 0.060 0.000 0.917 174 D CB 1.302 42.146 40.800 0.073 0.000 1.192 174 D HN 0.532 nan 8.370 nan 0.000 0.428 175 T N 0.473 115.050 114.554 0.039 0.000 2.962 175 T HA -0.076 4.274 4.350 0.000 0.000 0.270 175 T C 1.619 176.344 174.700 0.041 0.000 1.088 175 T CA 1.071 63.192 62.100 0.036 0.000 1.127 175 T CB -0.268 68.615 68.868 0.026 0.000 0.883 175 T HN 0.337 nan 8.240 nan 0.000 0.493 176 A N 0.688 123.533 122.820 0.042 0.000 2.119 176 A HA 0.219 4.539 4.320 0.000 0.000 0.216 176 A C 1.245 178.858 177.584 0.049 0.000 1.152 176 A CA 0.090 52.153 52.037 0.043 0.000 0.708 176 A CB -0.486 18.538 19.000 0.041 0.000 0.805 176 A HN 0.679 nan 8.150 nan 0.000 0.460 177 E N 0.686 120.919 120.200 0.056 0.000 2.341 177 E HA 0.111 4.461 4.350 0.000 0.000 0.256 177 E C 0.615 177.254 176.600 0.064 0.000 1.125 177 E CA 0.071 56.506 56.400 0.059 0.000 0.939 177 E CB 0.392 30.132 29.700 0.066 0.000 0.991 177 E HN 0.460 nan 8.360 nan 0.000 0.458 178 T N 2.189 116.783 114.554 0.065 0.000 2.671 178 T HA -0.048 4.302 4.350 0.000 0.000 0.250 178 T C 0.648 175.415 174.700 0.111 0.000 1.068 178 T CA 0.565 62.714 62.100 0.081 0.000 1.177 178 T CB 0.098 69.011 68.868 0.076 0.000 0.876 178 T HN 0.343 nan 8.240 nan 0.000 0.405 179 T N 2.878 117.502 114.554 0.117 0.000 2.889 179 T HA 0.203 4.553 4.350 0.000 0.000 0.291 179 T C 0.092 174.815 174.700 0.038 0.000 0.995 179 T CA -0.526 61.675 62.100 0.167 0.000 1.092 179 T CB 0.489 69.474 68.868 0.195 0.000 0.954 179 T HN 0.297 nan 8.240 nan 0.000 0.506 180 N N 2.561 121.239 118.700 -0.037 0.000 2.411 180 N HA -0.047 4.693 4.740 0.000 0.000 0.261 180 N C 1.328 176.699 175.510 -0.232 0.000 1.248 180 N CA -0.261 52.696 53.050 -0.154 0.000 0.885 180 N CB 0.684 39.013 38.487 -0.264 0.000 1.062 180 N HN 0.274 nan 8.380 nan 0.000 0.471 181 V N 3.063 122.914 119.914 -0.104 0.000 2.469 181 V HA -0.193 3.927 4.120 0.000 0.000 0.251 181 V C 1.753 177.767 176.094 -0.134 0.000 1.064 181 V CA 1.606 63.849 62.300 -0.095 0.000 1.066 181 V CB -0.344 31.461 31.823 -0.030 0.000 0.667 181 V HN 0.724 nan 8.190 nan 0.000 0.461 182 Q N -0.570 119.156 119.800 -0.124 0.000 2.220 182 Q HA 0.365 4.705 4.340 0.000 0.000 0.205 182 Q C 0.936 176.857 176.000 -0.133 0.000 0.865 182 Q CA 0.712 56.467 55.803 -0.080 0.000 0.960 182 Q CB 0.482 29.249 28.738 0.049 0.000 1.097 182 Q HN 0.675 nan 8.270 nan 0.000 0.493 183 G N 0.370 108.881 108.800 -0.482 0.000 2.660 183 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 183 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 183 G C -0.967 173.459 174.900 -0.789 0.000 1.345 183 G CA -0.557 44.067 45.100 -0.793 0.000 0.877 183 G HN 0.162 nan 8.290 nan 0.000 0.549 184 W N -1.709 119.548 121.300 -0.071 0.000 2.967 184 W HA 0.650 5.311 4.660 0.000 0.000 0.342 184 W C -0.433 176.012 176.519 -0.124 0.000 1.162 184 W CA -0.791 56.496 57.345 -0.096 0.000 1.085 184 W CB 1.839 31.235 29.460 -0.107 0.000 1.460 184 W HN 0.538 nan 8.180 nan 0.000 0.584 185 V N 1.557 121.423 119.914 -0.080 0.000 2.540 185 V HA 0.415 4.535 4.120 0.000 0.000 0.302 185 V C -0.531 175.435 176.094 -0.214 0.000 1.035 185 V CA -0.483 61.709 62.300 -0.180 0.000 0.873 185 V CB 1.705 33.196 31.823 -0.554 0.000 0.992 185 V HN 0.595 nan 8.190 nan 0.000 0.428 186 C N 4.452 123.732 119.300 -0.033 0.000 2.408 186 C HA 0.737 5.197 4.460 0.000 0.000 0.321 186 C C -0.067 174.856 174.990 -0.112 0.000 1.245 186 C CA -0.749 58.183 59.018 -0.143 0.000 1.523 186 C CB 1.530 29.158 27.740 -0.187 0.000 2.178 186 C HN 0.630 nan 8.230 nan 0.000 0.488 187 V N 3.854 123.657 119.914 -0.186 0.000 2.417 187 V HA 0.484 4.604 4.120 0.000 0.000 0.291 187 V C -0.844 175.099 176.094 -0.251 0.000 1.024 187 V CA -0.433 61.839 62.300 -0.048 0.000 0.861 187 V CB 0.810 32.716 31.823 0.138 0.000 0.985 187 V HN 0.828 nan 8.190 nan 0.000 0.436 188 Y N 2.134 122.430 120.300 -0.007 0.000 2.621 188 Y HA 0.617 5.167 4.550 0.000 0.000 0.334 188 Y C 0.249 176.134 175.900 -0.025 0.000 1.074 188 Y CA -0.881 57.200 58.100 -0.031 0.000 1.149 188 Y CB 1.699 40.109 38.460 -0.083 0.000 1.302 188 Y HN 0.528 nan 8.280 nan 0.000 0.501 189 Q N 1.867 121.741 119.800 0.123 0.000 2.363 189 Q HA 0.323 4.663 4.340 0.000 0.000 0.265 189 Q C -0.308 175.627 176.000 -0.108 0.000 1.032 189 Q CA -0.420 55.359 55.803 -0.041 0.000 0.746 189 Q CB 0.779 29.511 28.738 -0.010 0.000 1.237 189 Q HN 0.750 nan 8.270 nan 0.000 0.475 190 I N 1.789 122.225 120.570 -0.224 0.000 2.142 190 I HA -0.066 4.104 4.170 0.000 0.000 0.240 190 I C 0.677 176.687 176.117 -0.178 0.000 1.078 190 I CA 1.276 62.455 61.300 -0.202 0.000 1.343 190 I CB -0.876 36.971 38.000 -0.255 0.000 1.046 190 I HN 0.656 nan 8.210 nan 0.000 0.405 191 T N -0.798 113.616 114.554 -0.234 0.000 2.693 191 T HA 0.532 4.882 4.350 0.000 0.000 0.304 191 T C -1.189 173.409 174.700 -0.171 0.000 1.471 191 T CA -0.731 61.266 62.100 -0.172 0.000 0.993 191 T CB 2.326 71.071 68.868 -0.204 0.000 1.554 191 T HN 0.518 nan 8.240 nan 0.000 0.496 192 H N -2.284 116.653 119.070 -0.222 0.000 3.037 192 H HA 0.684 5.240 4.556 0.000 0.000 0.336 192 H C -0.903 174.348 175.328 -0.128 0.000 1.323 192 H CA -1.070 54.852 56.048 -0.211 0.000 1.159 192 H CB 1.057 30.716 29.762 -0.171 0.000 1.882 192 H HN 1.033 nan 8.280 nan 0.000 0.535 193 G N 1.493 110.179 108.800 -0.189 0.000 2.702 193 G HA2 0.445 4.405 3.960 0.000 0.000 0.295 193 G HA3 0.445 4.405 3.960 0.000 0.000 0.295 193 G C -0.578 174.326 174.900 0.006 0.000 1.446 193 G CA -1.068 43.921 45.100 -0.186 0.000 0.983 193 G HN 0.743 nan 8.290 nan 0.000 0.520 194 K N -0.010 120.411 120.400 0.036 0.000 3.016 194 K HA -0.233 4.087 4.320 0.000 0.000 0.262 194 K C 1.198 177.913 176.600 0.193 0.000 1.043 194 K CA 0.847 57.202 56.287 0.113 0.000 0.761 194 K CB -1.112 31.422 32.500 0.056 0.000 1.230 194 K HN 0.854 nan 8.250 nan 0.000 0.485 195 A N 0.248 123.293 122.820 0.375 0.000 2.423 195 A HA 0.126 4.446 4.320 0.000 0.000 0.246 195 A C 0.094 177.710 177.584 0.054 0.000 1.278 195 A CA -0.194 51.994 52.037 0.252 0.000 0.903 195 A CB 0.158 19.327 19.000 0.283 0.000 0.997 195 A HN 0.341 nan 8.150 nan 0.000 0.510 196 E N 1.033 121.259 120.200 0.043 0.000 2.452 196 E HA 0.144 4.494 4.350 0.000 0.000 0.261 196 E C 0.560 177.147 176.600 -0.021 0.000 0.987 196 E CA 0.266 56.642 56.400 -0.040 0.000 0.926 196 E CB 0.073 29.791 29.700 0.031 0.000 0.934 196 E HN 0.307 nan 8.360 nan 0.000 0.452 197 N N 0.668 119.345 118.700 -0.039 0.000 2.936 197 N HA -0.174 4.566 4.740 0.000 0.000 0.236 197 N C -0.959 174.516 175.510 -0.059 0.000 0.930 197 N CA 1.185 54.215 53.050 -0.033 0.000 0.966 197 N CB -0.757 37.716 38.487 -0.024 0.000 1.090 197 N HN 0.526 nan 8.380 nan 0.000 0.592 198 D N 0.241 120.615 120.400 -0.043 0.000 2.329 198 D HA 0.291 4.931 4.640 0.000 0.000 0.246 198 D C 0.425 176.672 176.300 -0.089 0.000 1.111 198 D CA 0.460 54.404 54.000 -0.094 0.000 0.941 198 D CB 1.103 41.867 40.800 -0.059 0.000 1.169 198 D HN -0.092 nan 8.370 nan 0.000 0.441 199 T N 0.861 115.277 114.554 -0.231 0.000 2.925 199 T HA 0.471 4.821 4.350 0.000 0.000 0.285 199 T C -0.804 173.864 174.700 -0.054 0.000 1.021 199 T CA -0.527 61.438 62.100 -0.225 0.000 1.042 199 T CB 0.918 69.422 68.868 -0.608 0.000 1.037 199 T HN 0.050 nan 8.240 nan 0.000 0.481 200 L N 4.196 125.459 121.223 0.068 0.000 2.388 200 L HA 0.543 4.883 4.340 0.000 0.000 0.267 200 L C -1.150 175.851 176.870 0.217 0.000 0.995 200 L CA -0.332 54.609 54.840 0.169 0.000 0.864 200 L CB 0.716 42.822 42.059 0.078 0.000 1.216 200 L HN 0.568 nan 8.230 nan 0.000 0.430 201 L N 5.128 126.496 121.223 0.241 0.000 2.360 201 L HA 0.485 4.825 4.340 0.000 0.000 0.276 201 L C -0.044 177.040 176.870 0.356 0.000 1.121 201 L CA -0.316 54.712 54.840 0.313 0.000 0.845 201 L CB 1.353 43.578 42.059 0.278 0.000 1.143 201 L HN 0.488 nan 8.230 nan 0.000 0.452 202 V N 2.762 122.919 119.914 0.406 0.000 2.540 202 V HA 0.835 4.955 4.120 0.000 0.000 0.302 202 V C -0.227 176.011 176.094 0.240 0.000 1.035 202 V CA -0.052 62.381 62.300 0.223 0.000 0.873 202 V CB 1.976 33.879 31.823 0.134 0.000 0.992 202 V HN 0.846 nan 8.190 nan 0.000 0.428 203 S N 4.642 120.346 115.700 0.007 0.000 2.704 203 S HA 1.020 5.490 4.470 0.000 0.000 0.296 203 S C -0.332 174.226 174.600 -0.070 0.000 1.138 203 S CA -0.414 57.699 58.200 -0.145 0.000 0.875 203 S CB 1.850 64.739 63.200 -0.518 0.000 1.151 203 S HN 2.147 nan 8.310 nan 0.000 0.500 204 A N 0.618 123.377 122.820 -0.101 0.000 2.498 204 A HA 0.948 5.268 4.320 0.000 0.000 0.298 204 A C -0.403 177.144 177.584 -0.062 0.000 1.075 204 A CA -0.529 51.482 52.037 -0.044 0.000 0.714 204 A CB 1.527 20.472 19.000 -0.090 0.000 1.299 204 A HN 1.869 nan 8.150 nan 0.000 0.407 205 S N -0.060 115.619 115.700 -0.036 0.000 2.607 205 S HA 0.838 5.308 4.470 0.000 0.000 0.273 205 S C -0.168 174.321 174.600 -0.185 0.000 1.148 205 S CA -0.184 57.968 58.200 -0.080 0.000 0.833 205 S CB 1.180 64.385 63.200 0.008 0.000 1.130 205 S HN 2.232 nan 8.310 nan 0.000 0.470 206 A N 0.524 123.207 122.820 -0.229 0.000 2.407 206 A HA 0.708 5.028 4.320 0.000 0.000 0.248 206 A C 0.766 178.280 177.584 -0.116 0.000 1.082 206 A CA 0.086 51.926 52.037 -0.328 0.000 0.785 206 A CB -0.516 18.366 19.000 -0.196 0.000 1.020 206 A HN 1.437 nan 8.150 nan 0.000 0.489 207 G N -0.064 108.707 108.800 -0.047 0.000 2.531 207 G HA2 0.433 4.393 3.960 0.000 0.000 0.313 207 G HA3 0.433 4.393 3.960 0.000 0.000 0.313 207 G C 0.567 175.501 174.900 0.057 0.000 1.238 207 G CA -0.573 44.527 45.100 0.000 0.000 0.994 207 G HN 0.588 nan 8.290 nan 0.000 0.493 208 K N 0.142 120.556 120.400 0.022 0.000 2.160 208 K HA -0.104 4.216 4.320 0.000 0.000 0.206 208 K C 1.357 177.980 176.600 0.039 0.000 1.047 208 K CA 1.675 57.977 56.287 0.024 0.000 0.930 208 K CB -0.041 32.458 32.500 -0.000 0.000 0.720 208 K HN 0.695 nan 8.250 nan 0.000 0.450 209 D N -1.386 119.041 120.400 0.045 0.000 2.501 209 D HA -0.009 4.631 4.640 0.000 0.000 0.226 209 D C 0.085 176.410 176.300 0.042 0.000 1.198 209 D CA -0.644 53.367 54.000 0.018 0.000 0.830 209 D CB -0.864 39.919 40.800 -0.028 0.000 1.014 209 D HN -0.029 nan 8.370 nan 0.000 0.496 210 F N 1.670 121.603 119.950 -0.028 0.000 2.529 210 F HA 0.270 4.797 4.527 0.000 0.000 0.365 210 F C 0.422 176.220 175.800 -0.004 0.000 1.102 210 F CA 0.156 58.156 58.000 0.000 0.000 1.271 210 F CB 0.667 39.671 39.000 0.006 0.000 1.120 210 F HN -0.085 nan 8.300 nan 0.000 0.579 211 E N 5.594 125.366 120.200 -0.714 0.000 2.321 211 E HA 0.403 4.753 4.350 0.000 0.000 0.278 211 E C -2.201 174.090 176.600 -0.515 0.000 0.902 211 E CA -0.908 55.229 56.400 -0.439 0.000 0.758 211 E CB 1.631 31.202 29.700 -0.215 0.000 1.213 211 E HN 0.504 nan 8.360 nan 0.000 0.426 212 L N 3.747 124.733 121.223 -0.396 0.000 2.365 212 L HA 0.596 4.936 4.340 0.000 0.000 0.273 212 L C -0.648 176.014 176.870 -0.347 0.000 1.000 212 L CA -0.499 54.107 54.840 -0.391 0.000 0.819 212 L CB 1.505 43.162 42.059 -0.669 0.000 1.284 212 L HN 0.616 nan 8.230 nan 0.000 0.418 213 R N 2.784 123.186 120.500 -0.164 0.000 2.808 213 R HA 0.870 5.211 4.340 0.000 0.000 0.272 213 R C -1.513 174.838 176.300 0.086 0.000 0.995 213 R CA -1.104 54.943 56.100 -0.090 0.000 0.917 213 R CB 1.112 31.272 30.300 -0.234 0.000 1.217 213 R HN 0.125 nan 8.270 nan 0.000 0.471 214 L N -1.335 119.955 121.223 0.111 0.000 2.805 214 L HA -0.089 4.251 4.340 0.000 0.000 0.688 214 L C -2.487 174.487 176.870 0.174 0.000 1.050 214 L CA -0.108 54.794 54.840 0.103 0.000 1.362 214 L CB -1.896 40.175 42.059 0.019 0.000 1.968 214 L HN 0.719 nan 8.230 nan 0.000 0.923 215 P HA 0.493 nan 4.420 nan 0.000 0.269 215 P C -0.239 176.996 177.300 -0.108 0.000 1.209 215 P CA -0.051 62.980 63.100 -0.115 0.000 0.776 215 P CB 0.971 32.636 31.700 -0.060 0.000 0.876 216 I N 1.688 122.162 120.570 -0.161 0.000 2.775 216 I HA 0.332 4.502 4.170 0.000 0.000 0.295 216 I C -1.653 174.460 176.117 -0.006 0.000 1.287 216 I CA -0.542 60.713 61.300 -0.075 0.000 1.029 216 I CB 2.395 40.349 38.000 -0.076 0.000 1.282 216 I HN 0.115 nan 8.210 nan 0.000 0.426 217 D N 7.656 128.061 120.400 0.008 0.000 2.462 217 D HA 0.525 5.165 4.640 0.000 0.000 0.249 217 D C -1.934 174.376 176.300 0.017 0.000 1.117 217 D CA -1.584 52.456 54.000 0.067 0.000 0.900 217 D CB 1.401 42.216 40.800 0.025 0.000 1.039 217 D HN 0.400 nan 8.370 nan 0.000 0.516 218 P HA 0.186 nan 4.420 nan 0.000 0.268 218 P C 0.255 177.529 177.300 -0.043 0.000 1.248 218 P CA -0.294 62.776 63.100 -0.051 0.000 0.851 218 P CB 0.772 32.411 31.700 -0.103 0.000 1.238 219 R N 0.686 121.173 120.500 -0.022 0.000 2.594 219 R HA 0.256 4.596 4.340 0.000 0.000 0.272 219 R C 0.082 176.381 176.300 -0.002 0.000 1.074 219 R CA 0.234 56.325 56.100 -0.015 0.000 1.105 219 R CB -0.200 30.107 30.300 0.012 0.000 1.008 219 R HN -0.005 nan 8.270 nan 0.000 0.472 220 T N 4.010 118.559 114.554 -0.008 0.000 2.817 220 T HA 0.104 4.454 4.350 0.000 0.000 0.295 220 T C 0.328 175.029 174.700 0.001 0.000 0.958 220 T CA 0.271 62.368 62.100 -0.005 0.000 1.157 220 T CB 0.419 69.282 68.868 -0.008 0.000 0.898 220 T HN 0.357 nan 8.240 nan 0.000 0.536 221 Q N 0.000 119.800 119.800 0.001 0.000 2.315 221 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 221 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 221 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 221 Q HN 0.000 nan 8.270 nan 0.000 0.481