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 2x5j_1_R DATA FIRST_RESID 0 DATA SEQUENCE TVRVAINGFG RIGRNVVRAL YERAEITVVA INELAXDAAG MAHLLKYDTS DATA SEQUENCE HGRFAWEVRQ ERDQLFVGDD AIRVLHERSL QSLPWRELGV DVVLDCTGVY DATA SEQUENCE GSREHGEAHI AAGAKKVLFS HPSNLDATVV YGVNQDQLRA EHRIVSNASC DATA SEQUENCE TTNcIIPVIK LLDDAYGIES GTVTTIHSAM XXXXXXXXAY HPDLRRTRAA DATA SEQUENCE SQSIIPVDTK LAAGITRFFP QFNDRFEAIA VRVPTINVTA IDLSVTVKKP DATA SEQUENCE VKANEVNLLL QKAAQGAFHG IVDYTELPLV SVDFNHDPHS AIVDGTQTRV DATA SEQUENCE SGAHLIKTLV WcDNEWGFAN RMLDTTLAMA TVAF 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.655 174.700 -0.075 0.000 1.109 0 T CA 0.000 62.062 62.100 -0.064 0.000 1.349 0 T CB 0.000 68.831 68.868 -0.061 0.000 0.612 1 V N 6.501 126.360 119.914 -0.092 0.000 2.439 1 V HA 0.354 4.474 4.120 -0.001 0.000 0.271 1 V C 0.807 176.829 176.094 -0.119 0.000 1.040 1 V CA -0.307 61.931 62.300 -0.105 0.000 1.002 1 V CB 0.439 32.192 31.823 -0.116 0.000 1.000 1 V HN 0.611 nan 8.190 nan 0.000 0.477 2 R N 4.433 124.864 120.500 -0.116 0.000 2.288 2 R HA 0.334 4.673 4.340 -0.001 0.000 0.330 2 R C -0.318 175.874 176.300 -0.180 0.000 1.069 2 R CA -0.049 55.973 56.100 -0.130 0.000 0.941 2 R CB 0.886 31.121 30.300 -0.108 0.000 0.998 2 R HN 0.640 nan 8.270 nan 0.000 0.452 3 V N -0.796 118.998 119.914 -0.200 0.000 2.769 3 V HA 0.939 5.058 4.120 -0.001 0.000 0.312 3 V C -0.304 175.604 176.094 -0.309 0.000 1.061 3 V CA -1.149 60.993 62.300 -0.263 0.000 0.931 3 V CB 2.096 33.776 31.823 -0.238 0.000 1.010 3 V HN 0.727 nan 8.190 nan 0.000 0.433 4 A N 4.362 126.908 122.820 -0.457 0.000 2.365 4 A HA 0.911 5.230 4.320 -0.001 0.000 0.318 4 A C -0.714 176.622 177.584 -0.413 0.000 1.091 4 A CA -0.804 50.903 52.037 -0.550 0.000 0.763 4 A CB 1.252 19.519 19.000 -1.222 0.000 1.248 4 A HN 0.940 nan 8.150 nan 0.000 0.442 5 I N 2.004 122.437 120.570 -0.227 0.000 2.362 5 I HA 0.223 4.392 4.170 -0.001 0.000 0.289 5 I C -0.297 175.848 176.117 0.046 0.000 0.994 5 I CA -0.530 60.721 61.300 -0.082 0.000 1.158 5 I CB 1.717 39.727 38.000 0.017 0.000 1.315 5 I HN 0.692 nan 8.210 nan 0.000 0.451 6 N N 5.171 123.936 118.700 0.108 0.000 2.485 6 N HA 0.589 5.328 4.740 -0.001 0.000 0.243 6 N C -0.347 175.322 175.510 0.265 0.000 0.987 6 N CA 0.170 53.385 53.050 0.275 0.000 0.940 6 N CB 1.059 39.798 38.487 0.419 0.000 1.122 6 N HN 0.851 nan 8.380 nan 0.000 0.509 7 G N 2.915 111.874 108.800 0.264 0.000 3.434 7 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.686 7 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.686 7 G C -0.776 174.319 174.900 0.325 0.000 1.099 7 G CA -0.793 44.462 45.100 0.259 0.000 0.931 7 G HN 0.558 nan 8.290 nan 0.000 0.520 8 F N 3.308 123.314 119.950 0.094 0.000 2.942 8 F HA 0.491 5.017 4.527 -0.001 0.000 0.324 8 F C 1.328 177.169 175.800 0.068 0.000 1.265 8 F CA -0.074 57.970 58.000 0.074 0.000 1.255 8 F CB 0.140 39.186 39.000 0.077 0.000 1.048 8 F HN 0.767 nan 8.300 nan 0.000 0.512 9 G N 0.485 109.314 108.800 0.050 0.000 2.509 9 G HA2 0.152 4.111 3.960 -0.001 0.000 0.269 9 G HA3 0.152 4.111 3.960 -0.001 0.000 0.269 9 G C 0.923 175.761 174.900 -0.104 0.000 1.416 9 G CA -0.556 44.528 45.100 -0.027 0.000 1.052 9 G HN 0.326 nan 8.290 nan 0.000 0.542 10 R N -1.013 119.452 120.500 -0.057 0.000 2.134 10 R HA -0.165 4.174 4.340 -0.001 0.000 0.248 10 R C 2.445 178.722 176.300 -0.038 0.000 1.143 10 R CA 1.701 57.770 56.100 -0.052 0.000 0.957 10 R CB -0.560 29.737 30.300 -0.005 0.000 0.867 10 R HN 0.484 nan 8.270 nan 0.000 0.441 11 I N -0.080 120.500 120.570 0.017 0.000 2.233 11 I HA -0.133 4.036 4.170 -0.001 0.000 0.243 11 I C 2.678 178.815 176.117 0.032 0.000 1.093 11 I CA 1.330 62.675 61.300 0.075 0.000 1.380 11 I CB -0.739 37.360 38.000 0.165 0.000 1.067 11 I HN 0.299 nan 8.210 nan 0.000 0.413 12 G N 0.928 109.744 108.800 0.027 0.000 2.476 12 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 12 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 12 G C 1.829 176.694 174.900 -0.058 0.000 1.164 12 G CA 0.627 45.782 45.100 0.092 0.000 0.768 12 G HN 0.292 nan 8.290 nan 0.000 0.560 13 R N -0.102 120.129 120.500 -0.447 0.000 2.075 13 R HA 0.001 4.340 4.340 -0.001 0.000 0.232 13 R C 2.367 178.547 176.300 -0.200 0.000 1.126 13 R CA 0.976 56.719 56.100 -0.594 0.000 0.963 13 R CB -0.309 29.579 30.300 -0.687 0.000 0.858 13 R HN 0.240 nan 8.270 nan 0.000 0.435 14 N N 0.473 119.129 118.700 -0.074 0.000 2.244 14 N HA -0.102 4.637 4.740 -0.001 0.000 0.183 14 N C 1.821 177.324 175.510 -0.013 0.000 1.016 14 N CA 0.831 53.925 53.050 0.073 0.000 0.866 14 N CB -0.005 38.577 38.487 0.159 0.000 0.980 14 N HN 0.006 nan 8.380 nan 0.000 0.430 15 V N 0.745 120.627 119.914 -0.052 0.000 2.295 15 V HA -0.181 3.938 4.120 -0.001 0.000 0.246 15 V C 2.444 178.498 176.094 -0.066 0.000 1.049 15 V CA 1.144 63.380 62.300 -0.105 0.000 1.024 15 V CB -0.423 31.357 31.823 -0.071 0.000 0.648 15 V HN 0.037 nan 8.190 nan 0.000 0.447 16 V N -0.023 119.909 119.914 0.029 0.000 2.255 16 V HA -0.310 3.809 4.120 -0.001 0.000 0.247 16 V C 2.588 178.740 176.094 0.097 0.000 1.051 16 V CA 2.348 64.709 62.300 0.101 0.000 1.018 16 V CB -0.809 31.134 31.823 0.201 0.000 0.641 16 V HN 0.489 nan 8.190 nan 0.000 0.445 17 R N 0.078 120.561 120.500 -0.029 0.000 2.083 17 R HA -0.162 4.177 4.340 -0.001 0.000 0.237 17 R C 2.446 178.944 176.300 0.330 0.000 1.137 17 R CA 1.547 57.667 56.100 0.034 0.000 0.951 17 R CB -0.721 29.592 30.300 0.023 0.000 0.851 17 R HN 0.547 nan 8.270 nan 0.000 0.434 18 A N 1.454 124.340 122.820 0.109 0.000 1.908 18 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 18 A C 2.139 179.644 177.584 -0.132 0.000 1.181 18 A CA 1.231 53.130 52.037 -0.230 0.000 0.627 18 A CB -0.510 18.038 19.000 -0.754 0.000 0.818 18 A HN 0.266 nan 8.150 nan 0.000 0.445 19 L N -1.548 119.594 121.223 -0.135 0.000 2.042 19 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 19 L C 2.294 178.957 176.870 -0.345 0.000 1.076 19 L CA 2.069 56.760 54.840 -0.249 0.000 0.749 19 L CB -0.695 41.191 42.059 -0.287 0.000 0.893 19 L HN 0.481 nan 8.230 nan 0.000 0.432 20 Y N 0.021 120.162 120.300 -0.264 0.000 2.206 20 Y HA -0.061 4.488 4.550 -0.001 0.000 0.292 20 Y C 2.288 177.935 175.900 -0.423 0.000 1.123 20 Y CA 1.276 59.012 58.100 -0.607 0.000 1.142 20 Y CB -0.348 37.307 38.460 -1.342 0.000 1.006 20 Y HN 0.213 nan 8.280 nan 0.000 0.518 21 E N 0.297 120.524 120.200 0.045 0.000 2.527 21 E HA -0.158 4.191 4.350 -0.001 0.000 0.204 21 E C 0.923 177.686 176.600 0.271 0.000 1.132 21 E CA 0.712 57.328 56.400 0.361 0.000 0.905 21 E CB -0.002 30.046 29.700 0.580 0.000 0.875 21 E HN 0.224 nan 8.360 nan 0.000 0.548 22 R N -2.436 117.905 120.500 -0.264 0.000 1.972 22 R HA -0.100 4.239 4.340 -0.001 0.000 0.403 22 R C 1.004 177.201 176.300 -0.173 0.000 0.255 22 R CA 1.013 56.922 56.100 -0.318 0.000 1.410 22 R CB -1.815 28.160 30.300 -0.540 0.000 1.902 22 R HN 0.101 nan 8.270 nan 0.000 0.216 23 A N 0.502 123.255 122.820 -0.113 0.000 2.067 23 A HA 0.017 4.337 4.320 -0.001 0.000 0.219 23 A C 1.673 179.211 177.584 -0.076 0.000 1.158 23 A CA 1.604 53.600 52.037 -0.067 0.000 0.661 23 A CB -0.244 18.731 19.000 -0.041 0.000 0.801 23 A HN 0.589 nan 8.150 nan 0.000 0.452 24 E N -1.649 118.489 120.200 -0.103 0.000 2.399 24 E HA 0.359 4.708 4.350 -0.001 0.000 0.205 24 E C -0.461 176.069 176.600 -0.117 0.000 0.906 24 E CA 0.095 56.434 56.400 -0.101 0.000 0.998 24 E CB 0.623 30.259 29.700 -0.107 0.000 1.002 24 E HN 0.546 nan 8.360 nan 0.000 0.501 25 I N 0.508 120.990 120.570 -0.147 0.000 2.619 25 I HA 0.275 4.444 4.170 -0.001 0.000 0.292 25 I C -0.885 175.126 176.117 -0.176 0.000 1.100 25 I CA -0.636 60.567 61.300 -0.162 0.000 1.043 25 I CB 2.587 40.475 38.000 -0.187 0.000 1.239 25 I HN -0.214 nan 8.210 nan 0.000 0.420 26 T N 4.665 119.130 114.554 -0.148 0.000 2.812 26 T HA 0.368 4.717 4.350 -0.001 0.000 0.282 26 T C -0.317 174.306 174.700 -0.129 0.000 0.990 26 T CA -0.471 61.550 62.100 -0.132 0.000 0.960 26 T CB 2.055 70.869 68.868 -0.090 0.000 0.948 26 T HN 0.166 nan 8.240 nan 0.000 0.438 27 V N 4.378 124.225 119.914 -0.112 0.000 2.405 27 V HA 0.107 4.226 4.120 -0.001 0.000 0.264 27 V C 1.263 177.300 176.094 -0.096 0.000 1.048 27 V CA 0.146 62.383 62.300 -0.106 0.000 0.966 27 V CB 1.083 32.868 31.823 -0.065 0.000 1.015 27 V HN 0.821 nan 8.190 nan 0.000 0.477 28 V N 5.156 124.998 119.914 -0.120 0.000 2.725 28 V HA 0.471 4.590 4.120 -0.001 0.000 0.247 28 V C 0.830 176.875 176.094 -0.081 0.000 1.058 28 V CA 1.475 63.719 62.300 -0.093 0.000 1.080 28 V CB 0.569 32.340 31.823 -0.086 0.000 0.713 28 V HN 0.907 nan 8.190 nan 0.000 0.465 29 A N -0.468 122.292 122.820 -0.101 0.000 2.574 29 A HA 0.746 5.065 4.320 -0.001 0.000 0.297 29 A C -1.343 176.190 177.584 -0.084 0.000 1.062 29 A CA -0.514 51.493 52.037 -0.049 0.000 0.686 29 A CB 1.424 20.497 19.000 0.123 0.000 1.285 29 A HN 0.211 nan 8.150 nan 0.000 0.403 30 I N 1.710 122.219 120.570 -0.102 0.000 2.418 30 I HA 0.299 4.468 4.170 -0.001 0.000 0.287 30 I C -0.437 175.654 176.117 -0.044 0.000 1.008 30 I CA -0.588 60.623 61.300 -0.148 0.000 1.104 30 I CB 2.126 39.852 38.000 -0.457 0.000 1.264 30 I HN 0.671 nan 8.210 nan 0.000 0.438 31 N N 4.982 123.745 118.700 0.104 0.000 2.437 31 N HA 0.364 5.103 4.740 -0.001 0.000 0.259 31 N C -1.032 174.574 175.510 0.161 0.000 0.983 31 N CA -0.194 52.941 53.050 0.143 0.000 0.937 31 N CB 0.865 39.508 38.487 0.261 0.000 1.122 31 N HN 0.506 nan 8.380 nan 0.000 0.499 32 E N 3.304 123.603 120.200 0.166 0.000 2.275 32 E HA 0.381 4.730 4.350 -0.001 0.000 0.270 32 E C -1.669 175.121 176.600 0.317 0.000 0.882 32 E CA -0.564 55.983 56.400 0.244 0.000 0.758 32 E CB 0.827 30.680 29.700 0.256 0.000 1.195 32 E HN 0.479 nan 8.360 nan 0.000 0.419 33 L N 3.777 125.126 121.223 0.211 0.000 2.257 33 L HA 0.933 5.272 4.340 -0.001 0.000 0.290 33 L C 0.105 177.019 176.870 0.073 0.000 1.044 33 L CA -0.136 54.782 54.840 0.130 0.000 0.810 33 L CB 0.650 42.767 42.059 0.097 0.000 1.193 33 L HN 0.864 nan 8.230 nan 0.000 0.425 37 A N 1.446 124.346 122.820 0.133 0.000 2.220 37 A HA 0.521 4.840 4.320 -0.001 0.000 0.211 37 A C 1.877 179.557 177.584 0.161 0.000 1.176 37 A CA 1.301 53.446 52.037 0.180 0.000 0.834 37 A CB -0.152 18.969 19.000 0.202 0.000 0.868 37 A HN 0.665 nan 8.150 nan 0.000 0.488 38 A N 0.196 123.092 122.820 0.127 0.000 1.908 38 A HA 0.090 4.409 4.320 -0.001 0.000 0.218 38 A C 2.322 179.998 177.584 0.154 0.000 1.181 38 A CA 1.940 54.050 52.037 0.120 0.000 0.627 38 A CB -1.283 17.761 19.000 0.073 0.000 0.818 38 A HN 0.679 nan 8.150 nan 0.000 0.445 39 G N -0.396 108.490 108.800 0.143 0.000 2.459 39 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.217 39 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.217 39 G C 1.651 176.694 174.900 0.238 0.000 1.183 39 G CA 1.385 46.590 45.100 0.176 0.000 0.776 39 G HN 0.478 nan 8.290 nan 0.000 0.552 40 M N 0.877 120.631 119.600 0.255 0.000 2.088 40 M HA -0.146 4.333 4.480 -0.001 0.000 0.256 40 M C 3.070 179.570 176.300 0.333 0.000 1.071 40 M CA 1.862 57.377 55.300 0.358 0.000 1.097 40 M CB -0.428 32.392 32.600 0.368 0.000 1.315 40 M HN 0.319 nan 8.290 nan 0.000 0.406 41 A N -0.878 122.107 122.820 0.274 0.000 1.877 41 A HA -0.247 4.072 4.320 -0.001 0.000 0.216 41 A C 1.841 179.574 177.584 0.247 0.000 1.186 41 A CA 2.276 54.461 52.037 0.246 0.000 0.620 41 A CB -1.127 18.005 19.000 0.219 0.000 0.822 41 A HN 0.612 nan 8.150 nan 0.000 0.443 42 H N -0.087 119.095 119.070 0.187 0.000 2.321 42 H HA 0.003 4.558 4.556 -0.001 0.000 0.300 42 H C 1.746 177.222 175.328 0.246 0.000 1.087 42 H CA 2.019 58.214 56.048 0.244 0.000 1.319 42 H CB -0.256 29.631 29.762 0.207 0.000 1.379 42 H HN 0.355 nan 8.280 nan 0.000 0.501 43 L N -0.502 120.836 121.223 0.192 0.000 2.141 43 L HA -0.118 4.221 4.340 -0.001 0.000 0.209 43 L C 2.342 179.201 176.870 -0.018 0.000 1.094 43 L CA 0.568 55.448 54.840 0.067 0.000 0.763 43 L CB -0.353 41.745 42.059 0.064 0.000 0.908 43 L HN 0.292 nan 8.230 nan 0.000 0.437 44 L N 0.574 121.800 121.223 0.005 0.000 2.046 44 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 44 L C 2.552 179.358 176.870 -0.108 0.000 1.077 44 L CA 1.843 56.631 54.840 -0.085 0.000 0.747 44 L CB -0.503 41.580 42.059 0.040 0.000 0.896 44 L HN 0.120 nan 8.230 nan 0.000 0.432 45 K N -1.956 118.412 120.400 -0.052 0.000 2.057 45 K HA -0.184 4.136 4.320 -0.001 0.000 0.206 45 K C 1.671 178.056 176.600 -0.357 0.000 1.050 45 K CA 1.948 58.129 56.287 -0.176 0.000 0.935 45 K CB -0.257 32.037 32.500 -0.344 0.000 0.715 45 K HN 0.373 nan 8.250 nan 0.000 0.439 46 Y N -0.765 119.471 120.300 -0.107 0.000 2.559 46 Y HA 0.196 4.745 4.550 -0.001 0.000 0.279 46 Y C 0.581 176.426 175.900 -0.091 0.000 1.117 46 Y CA 0.053 58.072 58.100 -0.136 0.000 1.263 46 Y CB 0.268 38.542 38.460 -0.310 0.000 1.230 46 Y HN 0.009 nan 8.280 nan 0.000 0.528 47 D N -0.259 120.175 120.400 0.057 0.000 3.008 47 D HA 0.076 4.715 4.640 -0.001 0.000 0.242 47 D C 0.715 177.019 176.300 0.006 0.000 1.222 47 D CA 0.462 54.478 54.000 0.028 0.000 0.883 47 D CB -0.005 40.801 40.800 0.009 0.000 1.110 47 D HN 0.207 nan 8.370 nan 0.000 0.455 48 T N -1.930 112.629 114.554 0.009 0.000 3.038 48 T HA 0.002 4.351 4.350 -0.001 0.000 0.244 48 T C 1.099 175.786 174.700 -0.022 0.000 1.016 48 T CA 0.570 62.666 62.100 -0.006 0.000 1.098 48 T CB 0.220 69.086 68.868 -0.003 0.000 0.954 48 T HN 0.192 nan 8.240 nan 0.000 0.469 49 S N -0.259 115.425 115.700 -0.027 0.000 2.659 49 S HA -0.215 4.254 4.470 -0.001 0.000 0.264 49 S C 0.408 174.959 174.600 -0.082 0.000 1.310 49 S CA 0.870 59.050 58.200 -0.033 0.000 1.262 49 S CB -1.583 61.623 63.200 0.010 0.000 1.548 49 S HN 0.778 nan 8.310 nan 0.000 0.657 50 H N 0.440 119.304 119.070 -0.344 0.000 2.549 50 H HA 0.460 5.015 4.556 -0.001 0.000 0.253 50 H C 0.681 175.850 175.328 -0.266 0.000 1.170 50 H CA 0.995 56.773 56.048 -0.450 0.000 0.943 50 H CB 0.390 29.507 29.762 -1.075 0.000 1.849 50 H HN 0.983 nan 8.280 nan 0.000 0.603 51 G N 1.406 110.104 108.800 -0.170 0.000 2.663 51 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.686 51 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.686 51 G C -0.838 174.046 174.900 -0.027 0.000 1.246 51 G CA -1.030 44.010 45.100 -0.100 0.000 0.795 51 G HN 0.353 nan 8.290 nan 0.000 0.627 52 R N -0.271 120.223 120.500 -0.011 0.000 2.538 52 R HA 0.258 4.597 4.340 -0.001 0.000 0.282 52 R C 0.862 177.194 176.300 0.053 0.000 1.009 52 R CA -0.237 55.848 56.100 -0.026 0.000 1.063 52 R CB 0.116 30.353 30.300 -0.104 0.000 0.945 52 R HN 0.599 nan 8.270 nan 0.000 0.414 53 F N 2.453 122.354 119.950 -0.081 0.000 2.537 53 F HA -0.165 4.361 4.527 -0.001 0.000 0.402 53 F C 1.085 176.928 175.800 0.071 0.000 1.005 53 F CA 0.290 58.310 58.000 0.034 0.000 1.203 53 F CB 0.253 39.270 39.000 0.029 0.000 0.955 53 F HN 0.694 nan 8.300 nan 0.000 0.547 54 A N 7.128 129.829 122.820 -0.198 0.000 2.119 54 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 54 A C 0.839 178.118 177.584 -0.507 0.000 1.152 54 A CA 0.015 51.871 52.037 -0.302 0.000 0.708 54 A CB -0.383 18.452 19.000 -0.275 0.000 0.805 54 A HN 0.739 nan 8.150 nan 0.000 0.460 55 W N 0.559 121.269 121.300 -0.983 0.000 2.251 55 W HA 0.349 5.008 4.660 -0.001 0.000 0.329 55 W C 0.273 176.555 176.519 -0.394 0.000 1.234 55 W CA -0.624 56.322 57.345 -0.665 0.000 1.228 55 W CB 0.503 29.496 29.460 -0.778 0.000 1.135 55 W HN 0.170 nan 8.180 nan 0.000 0.576 56 E N 1.411 121.588 120.200 -0.039 0.000 2.376 56 E HA 0.210 4.559 4.350 -0.001 0.000 0.266 56 E C -1.105 175.553 176.600 0.096 0.000 1.009 56 E CA 0.235 56.641 56.400 0.009 0.000 0.902 56 E CB 0.670 30.366 29.700 -0.007 0.000 0.972 56 E HN 0.105 nan 8.360 nan 0.000 0.439 57 V N 6.140 126.123 119.914 0.114 0.000 2.588 57 V HA 0.641 4.760 4.120 -0.001 0.000 0.304 57 V C -0.436 175.752 176.094 0.156 0.000 1.042 57 V CA -0.787 61.614 62.300 0.169 0.000 0.877 57 V CB 1.668 33.617 31.823 0.210 0.000 0.996 57 V HN 0.805 nan 8.190 nan 0.000 0.425 58 R N 2.786 123.407 120.500 0.201 0.000 2.739 58 R HA 0.687 5.026 4.340 -0.001 0.000 0.271 58 R C -1.385 175.069 176.300 0.257 0.000 1.010 58 R CA -0.957 55.257 56.100 0.190 0.000 0.897 58 R CB 1.965 32.333 30.300 0.113 0.000 1.236 58 R HN 0.450 nan 8.270 nan 0.000 0.466 59 Q N 1.744 121.669 119.800 0.208 0.000 2.381 59 Q HA 0.300 4.640 4.340 -0.001 0.000 0.263 59 Q C -1.255 174.859 176.000 0.190 0.000 1.030 59 Q CA -0.198 55.729 55.803 0.206 0.000 0.772 59 Q CB 1.735 30.569 28.738 0.161 0.000 1.232 59 Q HN 0.770 nan 8.270 nan 0.000 0.476 60 E N 2.122 122.477 120.200 0.259 0.000 2.281 60 E HA 0.528 4.877 4.350 -0.001 0.000 0.262 60 E C -0.055 176.657 176.600 0.188 0.000 0.933 60 E CA -0.780 55.742 56.400 0.203 0.000 0.809 60 E CB 1.815 31.635 29.700 0.200 0.000 1.242 60 E HN 0.511 nan 8.360 nan 0.000 0.418 61 R N 0.594 121.172 120.500 0.131 0.000 3.772 61 R HA -0.243 4.096 4.340 -0.001 0.000 0.480 61 R C 0.234 176.580 176.300 0.077 0.000 0.241 61 R CA 2.090 58.250 56.100 0.100 0.000 1.508 61 R CB -0.969 29.397 30.300 0.109 0.000 0.956 61 R HN 0.848 nan 8.270 nan 0.000 0.583 62 D N 1.604 122.031 120.400 0.046 0.000 2.755 62 D HA 0.141 4.780 4.640 -0.001 0.000 0.257 62 D C -0.559 175.714 176.300 -0.046 0.000 1.291 62 D CA 0.131 54.130 54.000 -0.000 0.000 0.836 62 D CB 0.361 41.149 40.800 -0.021 0.000 1.059 62 D HN 0.322 nan 8.370 nan 0.000 0.486 63 Q N 0.044 119.829 119.800 -0.025 0.000 2.359 63 Q HA 0.489 4.828 4.340 -0.001 0.000 0.274 63 Q C -1.637 174.287 176.000 -0.128 0.000 1.074 63 Q CA -1.073 54.646 55.803 -0.141 0.000 0.810 63 Q CB 2.874 31.482 28.738 -0.216 0.000 1.342 63 Q HN 0.178 nan 8.270 nan 0.000 0.427 64 L N 2.346 123.429 121.223 -0.234 0.000 2.307 64 L HA 0.566 4.905 4.340 -0.001 0.000 0.284 64 L C -1.725 174.983 176.870 -0.269 0.000 1.023 64 L CA -0.016 54.747 54.840 -0.128 0.000 0.810 64 L CB 0.698 42.691 42.059 -0.110 0.000 1.231 64 L HN 0.498 nan 8.230 nan 0.000 0.423 65 F N 5.040 125.013 119.950 0.038 0.000 2.361 65 F HA 0.473 4.999 4.527 -0.001 0.000 0.364 65 F C -0.150 175.676 175.800 0.043 0.000 1.117 65 F CA -0.656 57.370 58.000 0.043 0.000 1.071 65 F CB 1.562 40.589 39.000 0.045 0.000 1.188 65 F HN 0.073 nan 8.300 nan 0.000 0.464 66 V N 4.353 124.347 119.914 0.134 0.000 2.328 66 V HA 0.639 4.758 4.120 -0.001 0.000 0.278 66 V C 0.713 176.845 176.094 0.063 0.000 1.021 66 V CA -0.030 62.276 62.300 0.010 0.000 0.838 66 V CB 0.433 32.059 31.823 -0.328 0.000 0.999 66 V HN 1.066 nan 8.190 nan 0.000 0.447 67 G N 5.105 114.000 108.800 0.159 0.000 2.596 67 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.304 67 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.304 67 G C 0.422 175.446 174.900 0.207 0.000 1.189 67 G CA 0.647 45.876 45.100 0.215 0.000 0.986 67 G HN 0.609 nan 8.290 nan 0.000 0.548 68 D N 1.869 122.403 120.400 0.223 0.000 2.398 68 D HA 0.195 4.834 4.640 -0.001 0.000 0.210 68 D C 0.074 176.531 176.300 0.262 0.000 1.094 68 D CA 0.109 54.241 54.000 0.221 0.000 0.839 68 D CB 0.092 40.984 40.800 0.155 0.000 0.963 68 D HN 0.363 nan 8.370 nan 0.000 0.506 69 D N 1.186 121.732 120.400 0.244 0.000 2.389 69 D HA 0.314 4.953 4.640 -0.001 0.000 0.247 69 D C 0.142 176.473 176.300 0.052 0.000 1.128 69 D CA 0.202 54.304 54.000 0.170 0.000 0.884 69 D CB 1.447 42.374 40.800 0.211 0.000 1.194 69 D HN -0.050 nan 8.370 nan 0.000 0.441 70 A N 3.017 125.771 122.820 -0.110 0.000 2.288 70 A HA 0.612 4.931 4.320 -0.001 0.000 0.320 70 A C -0.202 177.197 177.584 -0.308 0.000 1.217 70 A CA -0.613 51.123 52.037 -0.502 0.000 0.840 70 A CB 0.460 19.223 19.000 -0.395 0.000 1.179 70 A HN 0.538 nan 8.150 nan 0.000 0.504 71 I N 1.832 122.188 120.570 -0.356 0.000 2.465 71 I HA 0.395 4.564 4.170 -0.001 0.000 0.291 71 I C 0.468 176.451 176.117 -0.223 0.000 1.014 71 I CA -0.584 60.587 61.300 -0.215 0.000 1.093 71 I CB 1.935 39.834 38.000 -0.169 0.000 1.267 71 I HN 0.735 nan 8.210 nan 0.000 0.431 72 R N 5.215 125.625 120.500 -0.150 0.000 2.316 72 R HA 0.397 4.736 4.340 -0.001 0.000 0.314 72 R C -1.126 175.095 176.300 -0.132 0.000 1.069 72 R CA -0.349 55.678 56.100 -0.121 0.000 0.959 72 R CB 0.760 31.024 30.300 -0.060 0.000 0.987 72 R HN 0.437 nan 8.270 nan 0.000 0.446 73 V N 7.237 127.054 119.914 -0.162 0.000 2.461 73 V HA 0.270 4.389 4.120 -0.001 0.000 0.275 73 V C 0.229 176.146 176.094 -0.294 0.000 1.047 73 V CA -0.309 61.860 62.300 -0.219 0.000 0.955 73 V CB 1.206 32.911 31.823 -0.197 0.000 0.988 73 V HN 0.659 nan 8.190 nan 0.000 0.471 74 L N 5.036 126.071 121.223 -0.312 0.000 2.341 74 L HA 0.659 4.999 4.340 -0.001 0.000 0.267 74 L C -0.715 175.918 176.870 -0.394 0.000 1.009 74 L CA -0.732 53.921 54.840 -0.312 0.000 0.819 74 L CB 2.075 44.071 42.059 -0.106 0.000 1.323 74 L HN 0.577 nan 8.230 nan 0.000 0.425 75 H N 1.632 120.707 119.070 0.007 0.000 2.854 75 H HA 0.451 5.006 4.556 -0.001 0.000 0.275 75 H C -1.307 174.021 175.328 -0.001 0.000 1.198 75 H CA -0.528 55.530 56.048 0.016 0.000 1.489 75 H CB 1.447 31.220 29.762 0.018 0.000 1.519 75 H HN 0.413 nan 8.280 nan 0.000 0.503 76 E N 2.067 122.321 120.200 0.090 0.000 2.278 76 E HA 0.326 4.676 4.350 -0.001 0.000 0.272 76 E C 0.391 177.011 176.600 0.034 0.000 0.890 76 E CA -0.606 55.807 56.400 0.021 0.000 0.770 76 E CB 1.194 30.851 29.700 -0.072 0.000 1.212 76 E HN 0.276 nan 8.360 nan 0.000 0.415 77 R N 2.020 122.538 120.500 0.030 0.000 2.156 77 R HA 0.144 4.483 4.340 -0.001 0.000 0.207 77 R C 0.477 176.796 176.300 0.031 0.000 1.040 77 R CA 0.146 56.276 56.100 0.050 0.000 1.013 77 R CB 0.017 30.343 30.300 0.043 0.000 0.931 77 R HN 0.393 nan 8.270 nan 0.000 0.465 78 S N 1.243 116.931 115.700 -0.020 0.000 2.452 78 S HA 0.230 4.699 4.470 -0.001 0.000 0.284 78 S C 1.426 175.946 174.600 -0.133 0.000 1.171 78 S CA -0.517 57.648 58.200 -0.058 0.000 1.064 78 S CB 0.825 63.991 63.200 -0.057 0.000 0.967 78 S HN 0.142 nan 8.310 nan 0.000 0.484 79 L N 4.197 125.303 121.223 -0.195 0.000 2.042 79 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 79 L C 2.564 179.263 176.870 -0.286 0.000 1.076 79 L CA 1.274 55.916 54.840 -0.331 0.000 0.749 79 L CB -0.494 41.260 42.059 -0.508 0.000 0.893 79 L HN 0.626 nan 8.230 nan 0.000 0.432 80 Q N -0.099 119.585 119.800 -0.194 0.000 2.217 80 Q HA -0.196 4.143 4.340 -0.001 0.000 0.209 80 Q C 2.034 177.935 176.000 -0.165 0.000 0.988 80 Q CA 1.919 57.635 55.803 -0.145 0.000 0.878 80 Q CB -0.329 28.354 28.738 -0.092 0.000 0.909 80 Q HN 0.594 nan 8.270 nan 0.000 0.424 81 S N -1.346 114.242 115.700 -0.187 0.000 2.575 81 S HA 0.261 4.731 4.470 -0.001 0.000 0.237 81 S C 0.142 174.563 174.600 -0.299 0.000 0.975 81 S CA -0.474 57.611 58.200 -0.192 0.000 0.960 81 S CB -0.090 63.032 63.200 -0.130 0.000 0.822 81 S HN 0.143 nan 8.310 nan 0.000 0.472 82 L N 2.972 123.911 121.223 -0.474 0.000 2.410 82 L HA 0.315 4.655 4.340 -0.001 0.000 0.273 82 L C -1.964 174.421 176.870 -0.808 0.000 1.144 82 L CA -1.754 52.562 54.840 -0.873 0.000 0.863 82 L CB 0.470 41.644 42.059 -1.477 0.000 1.140 82 L HN 0.082 nan 8.230 nan 0.000 0.463 83 P HA -0.006 nan 4.420 nan 0.000 0.226 83 P C 0.581 177.920 177.300 0.066 0.000 1.758 83 P CA 0.065 63.043 63.100 -0.204 0.000 0.896 83 P CB -0.224 31.408 31.700 -0.114 0.000 1.784 84 W N 0.219 121.517 121.300 -0.003 0.000 2.358 84 W HA -0.083 4.576 4.660 -0.001 0.000 0.303 84 W C 2.597 179.106 176.519 -0.016 0.000 1.208 84 W CA -0.186 57.154 57.345 -0.008 0.000 1.274 84 W CB -0.451 29.014 29.460 0.008 0.000 1.138 84 W HN 0.109 nan 8.180 nan 0.000 0.515 85 R N 1.291 121.925 120.500 0.223 0.000 2.080 85 R HA -0.237 4.102 4.340 -0.001 0.000 0.236 85 R C 2.169 178.520 176.300 0.083 0.000 1.137 85 R CA 2.123 58.293 56.100 0.116 0.000 0.943 85 R CB -0.662 29.678 30.300 0.068 0.000 0.846 85 R HN 0.185 nan 8.270 nan 0.000 0.431 86 E N 0.342 120.585 120.200 0.073 0.000 2.160 86 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 86 E C 1.730 178.365 176.600 0.058 0.000 0.991 86 E CA 1.174 57.604 56.400 0.050 0.000 0.810 86 E CB 0.001 29.721 29.700 0.033 0.000 0.742 86 E HN 0.424 nan 8.360 nan 0.000 0.466 87 L N -0.350 120.931 121.223 0.097 0.000 2.558 87 L HA 0.196 4.535 4.340 -0.001 0.000 0.225 87 L C 1.107 178.001 176.870 0.039 0.000 1.128 87 L CA 0.277 55.163 54.840 0.077 0.000 0.868 87 L CB 0.180 42.316 42.059 0.128 0.000 1.006 87 L HN 0.234 nan 8.230 nan 0.000 0.454 88 G N 1.386 110.213 108.800 0.046 0.000 2.367 88 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.295 88 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.295 88 G C -0.138 174.747 174.900 -0.026 0.000 1.019 88 G CA -0.107 45.000 45.100 0.013 0.000 1.224 88 G HN 0.075 nan 8.290 nan 0.000 0.510 89 V N 1.509 121.403 119.914 -0.034 0.000 2.432 89 V HA 0.190 4.309 4.120 -0.001 0.000 0.271 89 V C 1.254 177.263 176.094 -0.141 0.000 1.046 89 V CA -0.031 62.183 62.300 -0.143 0.000 0.945 89 V CB 1.369 33.017 31.823 -0.291 0.000 0.992 89 V HN 0.508 nan 8.190 nan 0.000 0.471 90 D N 3.286 123.596 120.400 -0.150 0.000 2.110 90 D HA -0.002 4.638 4.640 -0.001 0.000 0.202 90 D C 0.418 176.617 176.300 -0.168 0.000 0.975 90 D CA 1.358 55.279 54.000 -0.131 0.000 0.839 90 D CB 0.420 41.151 40.800 -0.114 0.000 0.996 90 D HN 0.383 nan 8.370 nan 0.000 0.464 91 V N 1.360 121.141 119.914 -0.222 0.000 2.588 91 V HA 0.279 4.398 4.120 -0.001 0.000 0.304 91 V C -0.201 175.664 176.094 -0.382 0.000 1.042 91 V CA -0.959 61.183 62.300 -0.262 0.000 0.877 91 V CB 2.695 34.384 31.823 -0.224 0.000 0.996 91 V HN -0.118 nan 8.190 nan 0.000 0.425 92 V N 6.593 126.227 119.914 -0.467 0.000 2.407 92 V HA 0.525 4.644 4.120 -0.001 0.000 0.278 92 V C -0.612 175.191 176.094 -0.486 0.000 1.037 92 V CA -0.313 61.613 62.300 -0.624 0.000 0.900 92 V CB 1.266 32.569 31.823 -0.866 0.000 0.983 92 V HN 0.696 nan 8.190 nan 0.000 0.459 93 L N 6.975 127.974 121.223 -0.374 0.000 2.270 93 L HA 0.444 4.783 4.340 -0.001 0.000 0.286 93 L C 0.290 177.064 176.870 -0.160 0.000 1.059 93 L CA 0.370 55.060 54.840 -0.250 0.000 0.839 93 L CB 0.914 42.864 42.059 -0.183 0.000 1.221 93 L HN 0.678 nan 8.230 nan 0.000 0.431 94 D N 2.999 123.302 120.400 -0.162 0.000 2.365 94 D HA 0.066 4.705 4.640 -0.001 0.000 0.237 94 D C -0.203 176.244 176.300 0.245 0.000 1.190 94 D CA -0.148 53.899 54.000 0.079 0.000 0.867 94 D CB 1.027 41.929 40.800 0.170 0.000 1.050 94 D HN 0.561 nan 8.370 nan 0.000 0.491 95 C N 3.092 122.533 119.300 0.234 0.000 2.760 95 C HA 0.066 4.525 4.460 -0.001 0.000 0.293 95 C C 2.201 177.325 174.990 0.223 0.000 1.383 95 C CA -0.149 59.010 59.018 0.235 0.000 1.771 95 C CB -1.258 26.587 27.740 0.175 0.000 2.353 95 C HN 0.731 nan 8.230 nan 0.000 0.578 96 T N -2.253 112.453 114.554 0.253 0.000 2.951 96 T HA 0.149 4.498 4.350 -0.001 0.000 0.268 96 T C 1.883 176.603 174.700 0.033 0.000 1.073 96 T CA 1.503 63.690 62.100 0.144 0.000 1.134 96 T CB -0.243 68.699 68.868 0.123 0.000 0.884 96 T HN 0.910 nan 8.240 nan 0.000 0.479 97 G N 0.320 109.142 108.800 0.037 0.000 2.184 97 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.264 97 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.264 97 G C 0.898 175.522 174.900 -0.461 0.000 0.975 97 G CA 0.798 45.748 45.100 -0.249 0.000 0.642 97 G HN 1.429 nan 8.290 nan 0.000 0.536 98 V N -4.046 115.718 119.914 -0.250 0.000 2.950 98 V HA 0.510 4.629 4.120 -0.001 0.000 0.231 98 V C 1.313 177.315 176.094 -0.152 0.000 1.205 98 V CA 0.264 62.396 62.300 -0.279 0.000 1.239 98 V CB -0.482 31.104 31.823 -0.396 0.000 1.050 98 V HN 0.316 nan 8.190 nan 0.000 0.498 99 Y N 2.033 122.365 120.300 0.054 0.000 2.526 99 Y HA 0.577 5.127 4.550 -0.001 0.000 0.330 99 Y C 1.338 177.223 175.900 -0.026 0.000 1.156 99 Y CA 0.613 58.700 58.100 -0.022 0.000 1.419 99 Y CB 1.077 39.562 38.460 0.042 0.000 1.250 99 Y HN 0.389 nan 8.280 nan 0.000 0.540 100 G N 0.630 109.446 108.800 0.026 0.000 3.934 100 G HA2 0.032 3.991 3.960 -0.001 0.000 0.212 100 G HA3 0.032 3.991 3.960 -0.001 0.000 0.212 100 G C -0.337 174.278 174.900 -0.475 0.000 1.126 100 G CA -0.013 44.655 45.100 -0.720 0.000 0.877 100 G HN 0.591 nan 8.290 nan 0.000 0.556 101 S N -0.430 115.184 115.700 -0.142 0.000 2.690 101 S HA 0.507 4.976 4.470 -0.001 0.000 0.291 101 S C 1.333 175.898 174.600 -0.059 0.000 1.138 101 S CA -0.544 57.545 58.200 -0.185 0.000 1.013 101 S CB 2.010 65.002 63.200 -0.347 0.000 1.053 101 S HN 0.156 nan 8.310 nan 0.000 0.539 102 R N 0.735 121.217 120.500 -0.031 0.000 2.103 102 R HA -0.159 4.180 4.340 -0.001 0.000 0.242 102 R C 1.843 178.165 176.300 0.037 0.000 1.142 102 R CA 2.135 58.258 56.100 0.038 0.000 0.960 102 R CB -0.612 29.693 30.300 0.008 0.000 0.858 102 R HN 0.730 nan 8.270 nan 0.000 0.439 103 E N -0.536 119.625 120.200 -0.066 0.000 2.150 103 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 103 E C 1.778 178.387 176.600 0.015 0.000 0.985 103 E CA 1.202 57.567 56.400 -0.059 0.000 0.814 103 E CB -0.169 29.461 29.700 -0.117 0.000 0.752 103 E HN 0.583 nan 8.360 nan 0.000 0.466 104 H N -0.790 118.344 119.070 0.107 0.000 2.326 104 H HA -0.022 4.534 4.556 -0.001 0.000 0.301 104 H C 2.240 177.715 175.328 0.246 0.000 1.081 104 H CA 0.642 56.759 56.048 0.115 0.000 1.334 104 H CB -0.263 29.626 29.762 0.211 0.000 1.385 104 H HN 0.269 nan 8.280 nan 0.000 0.504 105 G N 1.314 110.416 108.800 0.503 0.000 2.586 105 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.218 105 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.218 105 G C 1.496 176.522 174.900 0.209 0.000 1.216 105 G CA 1.117 46.429 45.100 0.353 0.000 0.786 105 G HN 0.341 nan 8.290 nan 0.000 0.583 106 E N 0.882 121.168 120.200 0.142 0.000 2.171 106 E HA -0.150 4.199 4.350 -0.001 0.000 0.197 106 E C 2.897 179.544 176.600 0.079 0.000 0.997 106 E CA 1.100 57.554 56.400 0.090 0.000 0.810 106 E CB -0.530 29.204 29.700 0.055 0.000 0.738 106 E HN 0.412 nan 8.360 nan 0.000 0.467 107 A N 1.308 124.167 122.820 0.064 0.000 1.898 107 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 107 A C 2.010 179.593 177.584 -0.002 0.000 1.181 107 A CA 1.319 53.351 52.037 -0.008 0.000 0.620 107 A CB -0.643 18.312 19.000 -0.074 0.000 0.819 107 A HN 0.240 nan 8.150 nan 0.000 0.442 108 H N -0.171 118.951 119.070 0.085 0.000 2.321 108 H HA -0.048 4.507 4.556 -0.001 0.000 0.300 108 H C 2.150 177.588 175.328 0.183 0.000 1.087 108 H CA 1.811 57.963 56.048 0.174 0.000 1.319 108 H CB -0.277 29.579 29.762 0.156 0.000 1.379 108 H HN 0.490 nan 8.280 nan 0.000 0.501 109 I N 0.512 121.220 120.570 0.231 0.000 2.226 109 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 109 I C 2.805 178.988 176.117 0.111 0.000 1.100 109 I CA 0.996 62.380 61.300 0.139 0.000 1.374 109 I CB -0.348 37.704 38.000 0.086 0.000 1.057 109 I HN 0.145 nan 8.210 nan 0.000 0.413 110 A N 0.745 123.615 122.820 0.084 0.000 1.933 110 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 110 A C 2.417 180.024 177.584 0.039 0.000 1.175 110 A CA 1.743 53.808 52.037 0.046 0.000 0.628 110 A CB -0.665 18.346 19.000 0.019 0.000 0.814 110 A HN 0.441 nan 8.150 nan 0.000 0.444 111 A N -2.029 120.820 122.820 0.049 0.000 2.206 111 A HA 0.408 4.727 4.320 -0.001 0.000 0.211 111 A C 1.592 179.232 177.584 0.093 0.000 1.158 111 A CA 1.314 53.352 52.037 0.001 0.000 0.761 111 A CB -0.661 18.255 19.000 -0.140 0.000 0.801 111 A HN 1.828 nan 8.150 nan 0.000 0.473 112 G N -2.598 106.300 108.800 0.163 0.000 2.151 112 G HA2 0.253 4.212 3.960 -0.001 0.000 0.140 112 G HA3 0.253 4.212 3.960 -0.001 0.000 0.140 112 G C 0.175 175.183 174.900 0.181 0.000 1.020 112 G CA -0.025 45.167 45.100 0.154 0.000 0.688 112 G HN 1.346 nan 8.290 nan 0.000 0.500 113 A N 0.130 123.082 122.820 0.219 0.000 2.327 113 A HA 0.753 5.072 4.320 -0.001 0.000 0.283 113 A C 1.202 178.800 177.584 0.024 0.000 1.127 113 A CA 0.422 52.504 52.037 0.074 0.000 0.810 113 A CB 0.557 19.567 19.000 0.017 0.000 1.066 113 A HN 0.297 nan 8.150 nan 0.000 0.492 114 K N 0.606 120.988 120.400 -0.030 0.000 2.243 114 K HA 0.050 4.369 4.320 -0.001 0.000 0.201 114 K C 0.130 176.707 176.600 -0.038 0.000 1.051 114 K CA 1.033 57.305 56.287 -0.026 0.000 0.970 114 K CB 0.072 32.550 32.500 -0.037 0.000 0.755 114 K HN 0.614 nan 8.250 nan 0.000 0.465 115 K N 0.378 120.729 120.400 -0.081 0.000 2.536 115 K HA 0.418 4.737 4.320 -0.001 0.000 0.269 115 K C -1.554 174.940 176.600 -0.178 0.000 0.965 115 K CA -0.722 55.506 56.287 -0.099 0.000 0.860 115 K CB 3.043 35.489 32.500 -0.090 0.000 1.423 115 K HN -0.271 nan 8.250 nan 0.000 0.438 116 V N 2.031 121.823 119.914 -0.203 0.000 2.638 116 V HA 0.461 4.580 4.120 -0.001 0.000 0.306 116 V C -1.351 174.510 176.094 -0.389 0.000 1.052 116 V CA -0.948 61.130 62.300 -0.370 0.000 0.885 116 V CB 1.749 33.309 31.823 -0.438 0.000 0.999 116 V HN 0.554 nan 8.190 nan 0.000 0.424 117 L N 4.683 125.644 121.223 -0.436 0.000 2.349 117 L HA 0.684 5.024 4.340 -0.001 0.000 0.278 117 L C -1.122 175.555 176.870 -0.323 0.000 0.996 117 L CA -0.053 54.605 54.840 -0.304 0.000 0.825 117 L CB 1.259 43.197 42.059 -0.202 0.000 1.243 117 L HN 0.498 nan 8.230 nan 0.000 0.412 118 F N 2.593 122.526 119.950 -0.027 0.000 2.408 118 F HA 0.246 4.772 4.527 -0.001 0.000 0.344 118 F C 1.525 177.356 175.800 0.051 0.000 1.112 118 F CA -0.204 57.797 58.000 0.001 0.000 1.096 118 F CB 1.855 40.800 39.000 -0.092 0.000 1.129 118 F HN 0.678 nan 8.300 nan 0.000 0.486 119 S N 1.425 117.367 115.700 0.402 0.000 2.727 119 S HA 0.022 4.491 4.470 -0.001 0.000 0.226 119 S C -0.202 174.758 174.600 0.600 0.000 0.963 119 S CA 0.317 58.810 58.200 0.488 0.000 0.950 119 S CB -1.287 62.195 63.200 0.470 0.000 0.779 119 S HN 0.836 nan 8.310 nan 0.000 0.532 120 H N -3.813 115.451 119.070 0.324 0.000 2.948 120 H HA 0.643 5.199 4.556 -0.001 0.000 0.315 120 H C -3.218 172.193 175.328 0.138 0.000 1.360 120 H CA -1.963 54.189 56.048 0.173 0.000 1.125 120 H CB -0.023 29.785 29.762 0.077 0.000 1.844 120 H HN -0.178 nan 8.280 nan 0.000 0.529 121 P HA -0.053 nan 4.420 nan 0.000 0.214 121 P C -0.004 177.241 177.300 -0.092 0.000 1.206 121 P CA 0.455 63.570 63.100 0.026 0.000 0.715 121 P CB -0.229 31.516 31.700 0.075 0.000 0.633 122 S N 0.927 116.576 115.700 -0.086 0.000 2.540 122 S HA -0.073 4.396 4.470 -0.001 0.000 0.272 122 S C 0.980 175.561 174.600 -0.031 0.000 1.357 122 S CA 0.204 58.379 58.200 -0.042 0.000 1.011 122 S CB -0.616 62.555 63.200 -0.049 0.000 0.852 122 S HN 0.456 nan 8.310 nan 0.000 0.535 123 N N 2.261 120.950 118.700 -0.019 0.000 2.878 123 N HA 0.140 4.879 4.740 -0.001 0.000 0.282 123 N C -0.056 175.438 175.510 -0.026 0.000 1.284 123 N CA 0.131 53.170 53.050 -0.017 0.000 1.053 123 N CB -1.027 37.455 38.487 -0.009 0.000 1.382 123 N HN 0.613 nan 8.380 nan 0.000 0.529 124 L N -1.657 119.551 121.223 -0.026 0.000 0.625 124 L HA -0.218 4.121 4.340 -0.001 0.000 0.356 124 L C 0.196 177.029 176.870 -0.062 0.000 0.948 124 L CA -0.153 54.681 54.840 -0.010 0.000 1.223 124 L CB -0.680 41.393 42.059 0.023 0.000 0.081 124 L HN 0.083 nan 8.230 nan 0.000 0.097 125 D N 0.141 120.491 120.400 -0.083 0.000 2.178 125 D HA 0.251 4.890 4.640 -0.001 0.000 0.202 125 D C 0.463 176.489 176.300 -0.456 0.000 0.974 125 D CA 1.869 55.733 54.000 -0.227 0.000 0.841 125 D CB 0.214 40.915 40.800 -0.164 0.000 0.953 125 D HN 0.620 nan 8.370 nan 0.000 0.478 126 A N -1.115 121.529 122.820 -0.294 0.000 2.597 126 A HA 0.549 4.868 4.320 -0.001 0.000 0.292 126 A C -1.127 176.399 177.584 -0.098 0.000 1.057 126 A CA -0.604 51.277 52.037 -0.260 0.000 0.674 126 A CB 1.483 20.275 19.000 -0.347 0.000 1.278 126 A HN -0.110 nan 8.150 nan 0.000 0.416 127 T N 1.288 115.805 114.554 -0.061 0.000 2.815 127 T HA 0.547 4.896 4.350 -0.001 0.000 0.289 127 T C -0.827 173.931 174.700 0.096 0.000 1.000 127 T CA -0.288 61.831 62.100 0.032 0.000 0.958 127 T CB 1.139 70.036 68.868 0.049 0.000 0.944 127 T HN 0.683 nan 8.240 nan 0.000 0.442 128 V N 4.159 124.145 119.914 0.119 0.000 2.394 128 V HA 0.382 4.501 4.120 -0.001 0.000 0.282 128 V C 0.031 176.237 176.094 0.188 0.000 1.031 128 V CA -0.702 61.690 62.300 0.153 0.000 0.881 128 V CB 1.734 33.628 31.823 0.118 0.000 0.982 128 V HN 0.681 nan 8.190 nan 0.000 0.451 129 V N 5.917 125.963 119.914 0.220 0.000 2.259 129 V HA 0.216 4.336 4.120 -0.001 0.000 0.267 129 V C -0.209 175.953 176.094 0.114 0.000 1.051 129 V CA -0.690 61.671 62.300 0.101 0.000 0.830 129 V CB 0.287 32.018 31.823 -0.154 0.000 1.080 129 V HN 0.777 nan 8.190 nan 0.000 0.467 130 Y N 4.117 124.441 120.300 0.040 0.000 2.865 130 Y HA 0.293 4.842 4.550 -0.001 0.000 0.338 130 Y C 1.424 177.360 175.900 0.060 0.000 1.269 130 Y CA 2.015 60.130 58.100 0.025 0.000 1.585 130 Y CB 0.436 38.880 38.460 -0.028 0.000 1.224 130 Y HN 0.854 nan 8.280 nan 0.000 0.554 131 G N 2.636 111.080 108.800 -0.594 0.000 2.232 131 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.226 131 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.226 131 G C 0.478 175.309 174.900 -0.114 0.000 0.996 131 G CA 0.254 45.160 45.100 -0.324 0.000 0.626 131 G HN 0.664 nan 8.290 nan 0.000 0.509 132 V N 0.940 120.866 119.914 0.019 0.000 2.908 132 V HA 0.230 4.349 4.120 -0.001 0.000 0.240 132 V C 1.398 177.561 176.094 0.115 0.000 1.117 132 V CA 1.844 64.248 62.300 0.174 0.000 1.133 132 V CB 0.266 32.232 31.823 0.238 0.000 0.857 132 V HN 0.759 nan 8.190 nan 0.000 0.478 133 N N 0.129 118.873 118.700 0.073 0.000 2.381 133 N HA -0.037 4.702 4.740 -0.001 0.000 0.257 133 N C 1.307 176.811 175.510 -0.009 0.000 1.409 133 N CA 0.088 53.167 53.050 0.048 0.000 0.836 133 N CB -0.278 38.269 38.487 0.099 0.000 1.384 133 N HN 0.472 nan 8.380 nan 0.000 0.490 134 Q N 1.068 120.814 119.800 -0.090 0.000 2.291 134 Q HA -0.189 4.150 4.340 -0.001 0.000 0.206 134 Q C -0.054 175.931 176.000 -0.025 0.000 0.976 134 Q CA 2.022 57.795 55.803 -0.051 0.000 0.875 134 Q CB -0.631 28.029 28.738 -0.131 0.000 0.927 134 Q HN 0.531 nan 8.270 nan 0.000 0.450 135 D N 0.279 120.646 120.400 -0.055 0.000 2.371 135 D HA -0.172 4.467 4.640 -0.001 0.000 0.221 135 D C 1.728 178.019 176.300 -0.014 0.000 0.986 135 D CA 0.639 54.617 54.000 -0.038 0.000 0.899 135 D CB -0.197 40.571 40.800 -0.054 0.000 0.902 135 D HN 0.417 nan 8.370 nan 0.000 0.530 136 Q N 0.212 120.013 119.800 0.001 0.000 2.360 136 Q HA 0.115 4.454 4.340 -0.001 0.000 0.202 136 Q C 0.077 176.148 176.000 0.118 0.000 0.915 136 Q CA -0.210 55.607 55.803 0.025 0.000 0.943 136 Q CB 0.191 28.917 28.738 -0.021 0.000 1.064 136 Q HN 0.362 nan 8.270 nan 0.000 0.511 137 L N 3.155 124.445 121.223 0.112 0.000 2.385 137 L HA 0.189 4.528 4.340 -0.001 0.000 0.281 137 L C 0.256 177.145 176.870 0.031 0.000 1.106 137 L CA -0.266 54.702 54.840 0.213 0.000 0.856 137 L CB 0.282 42.420 42.059 0.132 0.000 1.186 137 L HN 0.102 nan 8.230 nan 0.000 0.453 138 R N 2.234 122.569 120.500 -0.275 0.000 2.541 138 R HA 0.338 4.677 4.340 -0.001 0.000 0.263 138 R C 0.972 177.072 176.300 -0.333 0.000 1.112 138 R CA -0.021 55.810 56.100 -0.448 0.000 1.170 138 R CB 0.482 30.369 30.300 -0.687 0.000 1.167 138 R HN 0.656 nan 8.270 nan 0.000 0.582 139 A N 1.052 123.739 122.820 -0.222 0.000 2.015 139 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 139 A C 1.386 178.903 177.584 -0.113 0.000 1.163 139 A CA 1.372 53.333 52.037 -0.127 0.000 0.646 139 A CB -0.290 18.656 19.000 -0.091 0.000 0.806 139 A HN 0.720 nan 8.150 nan 0.000 0.448 140 E N 0.387 120.486 120.200 -0.168 0.000 2.476 140 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 140 E C -0.552 176.068 176.600 0.032 0.000 1.064 140 E CA -0.009 56.346 56.400 -0.075 0.000 0.866 140 E CB -0.798 28.862 29.700 -0.067 0.000 0.952 140 E HN 0.799 nan 8.360 nan 0.000 0.492 141 H N 1.453 120.514 119.070 -0.015 0.000 3.014 141 H HA 0.300 4.855 4.556 -0.001 0.000 0.266 141 H C 0.566 175.885 175.328 -0.016 0.000 1.455 141 H CA -0.430 55.611 56.048 -0.012 0.000 1.402 141 H CB 0.462 30.216 29.762 -0.014 0.000 1.626 141 H HN 0.070 nan 8.280 nan 0.000 0.520 142 R N 2.188 122.751 120.500 0.105 0.000 2.280 142 R HA 0.204 4.543 4.340 -0.001 0.000 0.195 142 R C -0.119 176.190 176.300 0.014 0.000 0.935 142 R CA 0.485 56.609 56.100 0.040 0.000 1.033 142 R CB 0.723 31.041 30.300 0.030 0.000 0.964 142 R HN 0.397 nan 8.270 nan 0.000 0.489 143 I N 1.195 121.786 120.570 0.035 0.000 2.493 143 I HA 0.286 4.456 4.170 -0.001 0.000 0.279 143 I C -1.038 175.109 176.117 0.049 0.000 1.045 143 I CA -0.821 60.503 61.300 0.040 0.000 1.106 143 I CB 2.107 40.173 38.000 0.111 0.000 1.216 143 I HN -0.266 nan 8.210 nan 0.000 0.459 144 V N 3.837 123.766 119.914 0.025 0.000 2.735 144 V HA 0.473 4.592 4.120 -0.001 0.000 0.310 144 V C -0.067 176.091 176.094 0.106 0.000 1.061 144 V CA -0.586 61.733 62.300 0.032 0.000 0.913 144 V CB 2.347 34.166 31.823 -0.006 0.000 1.005 144 V HN 0.731 nan 8.190 nan 0.000 0.428 145 S N 2.396 118.161 115.700 0.108 0.000 2.565 145 S HA 0.360 4.829 4.470 -0.001 0.000 0.290 145 S C 0.403 175.068 174.600 0.109 0.000 1.150 145 S CA -0.439 57.841 58.200 0.133 0.000 1.058 145 S CB 0.980 64.225 63.200 0.076 0.000 1.032 145 S HN 0.755 nan 8.310 nan 0.000 0.510 146 N N 2.364 121.150 118.700 0.143 0.000 2.276 146 N HA 0.417 5.156 4.740 -0.001 0.000 0.212 146 N C 0.675 176.346 175.510 0.269 0.000 1.127 146 N CA 0.731 53.866 53.050 0.142 0.000 0.834 146 N CB -0.112 38.373 38.487 -0.003 0.000 1.014 146 N HN 0.917 nan 8.380 nan 0.000 0.491 147 A N -0.583 122.372 122.820 0.225 0.000 5.471 147 A HA -0.205 4.114 4.320 -0.001 0.000 0.292 147 A C 0.340 178.055 177.584 0.218 0.000 2.024 147 A CA 0.977 53.133 52.037 0.199 0.000 0.716 147 A CB -2.057 17.041 19.000 0.164 0.000 1.221 147 A HN 0.894 nan 8.150 nan 0.000 0.364 148 S N -3.244 112.522 115.700 0.110 0.000 2.671 148 S HA 0.568 5.038 4.470 -0.001 0.000 0.277 148 S C 0.820 175.200 174.600 -0.366 0.000 1.165 148 S CA 0.114 58.196 58.200 -0.198 0.000 0.822 148 S CB 0.983 64.106 63.200 -0.128 0.000 1.150 148 S HN 1.849 nan 8.310 nan 0.000 0.479 149 C N 1.207 120.092 119.300 -0.692 0.000 2.393 149 C HA -0.046 4.413 4.460 -0.001 0.000 0.276 149 C C 2.866 177.802 174.990 -0.090 0.000 1.215 149 C CA 1.613 60.371 59.018 -0.433 0.000 1.743 149 C CB -1.907 25.634 27.740 -0.331 0.000 2.044 149 C HN 0.986 nan 8.230 nan 0.000 0.464 150 T N 0.137 114.658 114.554 -0.056 0.000 2.812 150 T HA -0.123 4.226 4.350 -0.001 0.000 0.264 150 T C 1.844 176.544 174.700 -0.001 0.000 1.042 150 T CA 1.906 64.015 62.100 0.016 0.000 1.140 150 T CB -0.557 68.351 68.868 0.067 0.000 0.870 150 T HN 0.564 nan 8.240 nan 0.000 0.445 151 T N 2.536 117.082 114.554 -0.013 0.000 2.699 151 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 151 T C 2.023 176.705 174.700 -0.030 0.000 1.036 151 T CA 1.012 63.099 62.100 -0.023 0.000 1.147 151 T CB -0.418 68.442 68.868 -0.013 0.000 0.862 151 T HN 0.343 nan 8.240 nan 0.000 0.446 152 N N 0.254 118.972 118.700 0.029 0.000 2.223 152 N HA -0.096 4.643 4.740 -0.001 0.000 0.185 152 N C 2.017 177.553 175.510 0.044 0.000 1.016 152 N CA 1.035 54.123 53.050 0.062 0.000 0.863 152 N CB -0.277 38.328 38.487 0.197 0.000 0.983 152 N HN 0.433 nan 8.380 nan 0.000 0.429 153 c N -0.041 118.583 118.600 0.041 0.000 2.425 153 c HA -0.052 4.517 4.570 -0.001 0.000 0.277 153 c C 2.546 176.630 174.090 -0.011 0.000 1.280 153 c CA 0.167 56.513 56.329 0.028 0.000 1.744 153 c CB -0.794 41.732 42.510 0.026 0.000 1.989 153 c HN 0.401 nan 8.230 nan 0.000 0.491 154 I N -0.606 119.947 120.570 -0.029 0.000 3.616 154 I HA 0.206 4.376 4.170 -0.001 0.000 0.296 154 I C 1.957 178.048 176.117 -0.043 0.000 1.226 154 I CA 0.731 62.007 61.300 -0.040 0.000 1.394 154 I CB -0.314 37.666 38.000 -0.033 0.000 1.171 154 I HN 0.167 nan 8.210 nan 0.000 0.442 155 I N 2.079 122.608 120.570 -0.069 0.000 2.194 155 I HA -0.221 3.948 4.170 -0.001 0.000 0.246 155 I C -0.560 175.536 176.117 -0.034 0.000 1.093 155 I CA 1.585 62.842 61.300 -0.073 0.000 1.355 155 I CB -1.463 36.297 38.000 -0.400 0.000 1.046 155 I HN 0.211 nan 8.210 nan 0.000 0.413 156 P HA -0.113 nan 4.420 nan 0.000 0.217 156 P C 1.908 179.056 177.300 -0.254 0.000 1.150 156 P CA 1.202 64.204 63.100 -0.164 0.000 0.832 156 P CB -0.014 31.590 31.700 -0.160 0.000 0.787 157 V N -0.488 119.332 119.914 -0.156 0.000 2.427 157 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 157 V C 2.386 178.435 176.094 -0.075 0.000 1.051 157 V CA 1.381 63.601 62.300 -0.132 0.000 1.048 157 V CB -1.012 30.761 31.823 -0.083 0.000 0.666 157 V HN 0.054 nan 8.190 nan 0.000 0.456 158 I N 0.088 120.641 120.570 -0.029 0.000 2.252 158 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 158 I C 2.601 178.708 176.117 -0.017 0.000 1.102 158 I CA 1.522 62.808 61.300 -0.024 0.000 1.385 158 I CB -0.362 37.623 38.000 -0.026 0.000 1.064 158 I HN 0.267 nan 8.210 nan 0.000 0.414 159 K N 1.814 122.283 120.400 0.114 0.000 1.991 159 K HA -0.176 4.143 4.320 -0.001 0.000 0.212 159 K C 1.975 178.607 176.600 0.053 0.000 1.049 159 K CA 1.816 58.220 56.287 0.195 0.000 0.932 159 K CB -0.729 31.960 32.500 0.315 0.000 0.717 159 K HN 0.176 nan 8.250 nan 0.000 0.441 160 L N 0.327 121.512 121.223 -0.063 0.000 1.997 160 L HA -0.256 4.083 4.340 -0.001 0.000 0.216 160 L C 2.480 179.297 176.870 -0.088 0.000 1.074 160 L CA 1.655 56.438 54.840 -0.095 0.000 0.763 160 L CB -0.549 41.395 42.059 -0.192 0.000 0.890 160 L HN 0.222 nan 8.230 nan 0.000 0.434 161 L N -0.790 120.408 121.223 -0.041 0.000 2.056 161 L HA -0.224 4.115 4.340 -0.001 0.000 0.207 161 L C 2.308 179.177 176.870 -0.001 0.000 1.078 161 L CA 1.378 56.231 54.840 0.023 0.000 0.749 161 L CB -0.637 41.477 42.059 0.091 0.000 0.901 161 L HN 0.312 nan 8.230 nan 0.000 0.433 162 D N 0.275 120.681 120.400 0.010 0.000 2.097 162 D HA -0.222 4.417 4.640 -0.001 0.000 0.195 162 D C 1.711 178.021 176.300 0.017 0.000 0.989 162 D CA 1.432 55.465 54.000 0.055 0.000 0.827 162 D CB 0.055 40.911 40.800 0.093 0.000 0.966 162 D HN 0.173 nan 8.370 nan 0.000 0.456 163 D N -0.486 119.905 120.400 -0.015 0.000 2.144 163 D HA -0.069 4.570 4.640 -0.001 0.000 0.199 163 D C 1.849 178.068 176.300 -0.136 0.000 0.984 163 D CA 1.365 55.346 54.000 -0.032 0.000 0.834 163 D CB -0.353 40.446 40.800 -0.002 0.000 0.955 163 D HN 0.341 nan 8.370 nan 0.000 0.465 164 A N -0.834 121.785 122.820 -0.334 0.000 1.935 164 A HA -0.032 4.287 4.320 -0.001 0.000 0.214 164 A C 1.275 178.532 177.584 -0.546 0.000 1.178 164 A CA 0.787 52.445 52.037 -0.632 0.000 0.640 164 A CB -0.281 17.984 19.000 -1.224 0.000 0.825 164 A HN 0.346 nan 8.150 nan 0.000 0.447 165 Y N -1.836 118.476 120.300 0.020 0.000 2.425 165 Y HA 0.437 4.987 4.550 -0.001 0.000 0.261 165 Y C 1.094 177.016 175.900 0.036 0.000 1.084 165 Y CA -0.152 57.957 58.100 0.016 0.000 1.248 165 Y CB 0.483 38.938 38.460 -0.008 0.000 1.270 165 Y HN 0.385 nan 8.280 nan 0.000 0.524 166 G N 2.442 111.329 108.800 0.146 0.000 3.129 166 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.385 166 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.385 166 G C -0.605 174.380 174.900 0.142 0.000 1.046 166 G CA -0.660 44.523 45.100 0.137 0.000 0.933 166 G HN 0.264 nan 8.290 nan 0.000 0.424 167 I N 1.649 122.304 120.570 0.142 0.000 2.556 167 I HA 0.124 4.293 4.170 -0.001 0.000 0.284 167 I C 1.480 177.639 176.117 0.070 0.000 1.114 167 I CA 0.084 61.405 61.300 0.036 0.000 1.418 167 I CB 0.852 38.766 38.000 -0.143 0.000 1.394 167 I HN 0.688 nan 8.210 nan 0.000 0.552 168 E N 3.449 123.640 120.200 -0.015 0.000 2.132 168 E HA 0.042 4.392 4.350 -0.001 0.000 0.193 168 E C 0.183 176.733 176.600 -0.084 0.000 0.951 168 E CA 0.430 56.832 56.400 0.003 0.000 0.843 168 E CB 0.456 30.150 29.700 -0.009 0.000 0.807 168 E HN 0.753 nan 8.360 nan 0.000 0.467 169 S N -0.596 114.970 115.700 -0.223 0.000 2.596 169 S HA 0.752 5.221 4.470 -0.001 0.000 0.270 169 S C -0.397 173.834 174.600 -0.614 0.000 1.155 169 S CA -0.534 57.452 58.200 -0.358 0.000 0.827 169 S CB 2.348 65.412 63.200 -0.226 0.000 1.130 169 S HN 0.169 nan 8.310 nan 0.000 0.467 170 G N -0.499 107.709 108.800 -0.987 0.000 2.720 170 G HA2 0.634 4.593 3.960 -0.001 0.000 0.295 170 G HA3 0.634 4.593 3.960 -0.001 0.000 0.295 170 G C -1.529 172.772 174.900 -0.998 0.000 1.437 170 G CA -0.446 43.884 45.100 -1.283 0.000 0.886 170 G HN 0.876 nan 8.290 nan 0.000 0.509 171 T N -0.429 113.824 114.554 -0.502 0.000 2.956 171 T HA 0.636 4.986 4.350 -0.001 0.000 0.312 171 T C -1.273 173.374 174.700 -0.088 0.000 1.151 171 T CA -0.291 61.678 62.100 -0.219 0.000 1.024 171 T CB 1.700 70.467 68.868 -0.169 0.000 1.140 171 T HN 0.781 nan 8.240 nan 0.000 0.473 172 V N 3.521 123.435 119.914 -0.001 0.000 2.789 172 V HA 0.685 4.804 4.120 -0.001 0.000 0.311 172 V C -0.259 175.822 176.094 -0.022 0.000 1.073 172 V CA -0.823 61.483 62.300 0.009 0.000 0.921 172 V CB 2.378 34.247 31.823 0.076 0.000 1.009 172 V HN 0.984 nan 8.190 nan 0.000 0.426 173 T N 2.152 116.672 114.554 -0.056 0.000 2.812 173 T HA 0.454 4.803 4.350 -0.001 0.000 0.282 173 T C -0.176 174.456 174.700 -0.114 0.000 0.990 173 T CA -0.372 61.684 62.100 -0.073 0.000 0.960 173 T CB 1.456 70.281 68.868 -0.071 0.000 0.948 173 T HN 0.693 nan 8.240 nan 0.000 0.438 174 T N 3.934 118.398 114.554 -0.149 0.000 2.767 174 T HA 0.485 4.834 4.350 -0.001 0.000 0.288 174 T C 0.307 174.843 174.700 -0.273 0.000 0.963 174 T CA -0.470 61.473 62.100 -0.262 0.000 1.019 174 T CB 0.265 68.880 68.868 -0.420 0.000 0.923 174 T HN 0.440 nan 8.240 nan 0.000 0.468 175 I N 4.613 125.050 120.570 -0.222 0.000 2.307 175 I HA 0.213 4.382 4.170 -0.001 0.000 0.287 175 I C 0.412 176.474 176.117 -0.091 0.000 1.054 175 I CA -0.804 60.422 61.300 -0.124 0.000 1.218 175 I CB 0.255 38.222 38.000 -0.054 0.000 1.398 175 I HN 0.489 nan 8.210 nan 0.000 0.475 176 H N 4.037 123.121 119.070 0.024 0.000 2.652 176 H HA 0.234 4.790 4.556 -0.001 0.000 0.349 176 H C 0.425 175.780 175.328 0.045 0.000 1.099 176 H CA -0.208 55.859 56.048 0.032 0.000 1.417 176 H CB 1.447 31.218 29.762 0.014 0.000 1.457 176 H HN 0.574 nan 8.280 nan 0.000 0.568 177 S N 1.369 117.196 115.700 0.211 0.000 2.645 177 S HA 0.563 5.032 4.470 -0.001 0.000 0.266 177 S C 0.394 175.050 174.600 0.094 0.000 1.258 177 S CA -0.810 57.472 58.200 0.136 0.000 0.990 177 S CB 1.242 64.521 63.200 0.131 0.000 0.967 177 S HN 0.765 nan 8.310 nan 0.000 0.556 178 A N 1.443 124.300 122.820 0.062 0.000 2.445 178 A HA 0.504 4.823 4.320 -0.001 0.000 0.242 178 A C 0.349 177.944 177.584 0.018 0.000 1.075 178 A CA -0.341 51.714 52.037 0.031 0.000 0.777 178 A CB -0.283 18.732 19.000 0.025 0.000 1.013 178 A HN 0.857 nan 8.150 nan 0.000 0.493 189 Y N 2.338 122.664 120.300 0.044 0.000 3.059 189 Y HA 0.284 4.833 4.550 -0.001 0.000 0.343 189 Y C 0.861 176.818 175.900 0.096 0.000 1.273 189 Y CA 2.374 60.507 58.100 0.055 0.000 1.572 189 Y CB 0.013 38.489 38.460 0.026 0.000 1.228 189 Y HN 0.633 nan 8.280 nan 0.000 0.610 190 H N 4.713 123.850 119.070 0.113 0.000 2.974 190 H HA 0.243 4.798 4.556 -0.001 0.000 0.366 190 H C -2.178 173.182 175.328 0.054 0.000 1.155 190 H CA -2.166 53.923 56.048 0.068 0.000 1.186 190 H CB 2.605 32.384 29.762 0.029 0.000 1.799 190 H HN 0.288 nan 8.280 nan 0.000 0.541 191 P HA -0.103 nan 4.420 nan 0.000 0.219 191 P C -0.013 177.374 177.300 0.145 0.000 1.146 191 P CA 1.029 64.122 63.100 -0.012 0.000 0.808 191 P CB 0.178 31.800 31.700 -0.130 0.000 0.779 192 D N -0.274 120.365 120.400 0.397 0.000 2.374 192 D HA 0.034 4.674 4.640 -0.001 0.000 0.240 192 D C 1.121 177.504 176.300 0.138 0.000 1.229 192 D CA -0.025 54.112 54.000 0.228 0.000 0.895 192 D CB 0.032 40.930 40.800 0.163 0.000 1.046 192 D HN -0.040 nan 8.370 nan 0.000 0.498 193 L N 3.382 124.648 121.223 0.073 0.000 2.261 193 L HA -0.127 4.212 4.340 -0.001 0.000 0.216 193 L C 2.378 179.243 176.870 -0.009 0.000 1.114 193 L CA 0.812 55.667 54.840 0.024 0.000 0.777 193 L CB -0.115 41.950 42.059 0.011 0.000 0.910 193 L HN 0.369 nan 8.230 nan 0.000 0.440 194 R N -0.347 120.147 120.500 -0.009 0.000 2.115 194 R HA -0.073 4.267 4.340 -0.001 0.000 0.226 194 R C 2.236 178.507 176.300 -0.049 0.000 1.100 194 R CA 0.685 56.770 56.100 -0.026 0.000 0.980 194 R CB -0.215 30.074 30.300 -0.018 0.000 0.875 194 R HN 0.351 nan 8.270 nan 0.000 0.445 195 R N 0.354 120.807 120.500 -0.078 0.000 2.189 195 R HA -0.071 4.268 4.340 -0.001 0.000 0.223 195 R C 2.085 178.328 176.300 -0.094 0.000 1.092 195 R CA 1.641 57.663 56.100 -0.129 0.000 0.989 195 R CB -0.264 29.859 30.300 -0.295 0.000 0.876 195 R HN 0.294 nan 8.270 nan 0.000 0.457 196 T N -1.201 113.312 114.554 -0.068 0.000 3.160 196 T HA 0.065 4.414 4.350 -0.001 0.000 0.257 196 T C 0.704 175.369 174.700 -0.059 0.000 1.147 196 T CA 0.018 62.081 62.100 -0.062 0.000 1.064 196 T CB 0.130 68.942 68.868 -0.093 0.000 0.949 196 T HN -0.091 nan 8.240 nan 0.000 0.526 197 R N 1.538 122.007 120.500 -0.052 0.000 2.349 197 R HA 0.641 4.980 4.340 -0.001 0.000 0.299 197 R C 0.161 176.442 176.300 -0.031 0.000 1.027 197 R CA -0.326 55.749 56.100 -0.042 0.000 0.958 197 R CB 0.810 31.088 30.300 -0.036 0.000 1.047 197 R HN 0.339 nan 8.270 nan 0.000 0.468 198 A N 2.209 125.014 122.820 -0.025 0.000 2.572 198 A HA 0.111 4.431 4.320 -0.001 0.000 0.256 198 A C 1.367 178.943 177.584 -0.013 0.000 1.041 198 A CA 0.820 52.847 52.037 -0.017 0.000 0.790 198 A CB -0.070 18.922 19.000 -0.013 0.000 0.947 198 A HN 0.898 nan 8.150 nan 0.000 0.518 199 A N 2.864 125.677 122.820 -0.011 0.000 1.968 199 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 199 A C 2.287 179.871 177.584 0.001 0.000 1.169 199 A CA 1.682 53.715 52.037 -0.006 0.000 0.638 199 A CB -0.694 18.302 19.000 -0.007 0.000 0.812 199 A HN 1.070 nan 8.150 nan 0.000 0.446 200 S N 0.242 115.942 115.700 0.001 0.000 2.440 200 S HA -0.166 4.304 4.470 -0.001 0.000 0.238 200 S C 1.637 176.240 174.600 0.005 0.000 1.010 200 S CA 1.378 59.581 58.200 0.004 0.000 0.972 200 S CB -0.187 63.015 63.200 0.002 0.000 0.774 200 S HN 0.657 nan 8.310 nan 0.000 0.501 201 Q N 0.301 120.102 119.800 0.002 0.000 2.392 201 Q HA 0.353 4.692 4.340 -0.001 0.000 0.219 201 Q C 0.230 176.232 176.000 0.003 0.000 0.895 201 Q CA 0.308 56.112 55.803 0.002 0.000 0.929 201 Q CB 0.447 29.184 28.738 -0.002 0.000 1.077 201 Q HN 0.421 nan 8.270 nan 0.000 0.532 202 S N 0.224 115.926 115.700 0.004 0.000 2.599 202 S HA 0.575 5.045 4.470 -0.001 0.000 0.294 202 S C -0.108 174.497 174.600 0.010 0.000 1.094 202 S CA -0.713 57.489 58.200 0.004 0.000 0.931 202 S CB 1.691 64.891 63.200 -0.001 0.000 1.093 202 S HN 0.081 nan 8.310 nan 0.000 0.488 203 I N 2.080 122.656 120.570 0.009 0.000 2.379 203 I HA 0.297 4.466 4.170 -0.001 0.000 0.290 203 I C -0.760 175.362 176.117 0.009 0.000 1.063 203 I CA 0.125 61.433 61.300 0.012 0.000 1.351 203 I CB 0.029 38.034 38.000 0.009 0.000 1.410 203 I HN 0.377 nan 8.210 nan 0.000 0.505 204 I N 8.781 129.359 120.570 0.012 0.000 2.354 204 I HA 0.319 4.488 4.170 -0.001 0.000 0.286 204 I C -2.277 173.849 176.117 0.015 0.000 1.007 204 I CA -2.097 59.208 61.300 0.008 0.000 1.167 204 I CB 1.416 39.417 38.000 0.002 0.000 1.320 204 I HN 0.243 nan 8.210 nan 0.000 0.458 205 P HA 0.015 nan 4.420 nan 0.000 0.264 205 P C -0.803 176.509 177.300 0.020 0.000 1.193 205 P CA 0.036 63.145 63.100 0.015 0.000 0.763 205 P CB 0.523 32.229 31.700 0.009 0.000 0.810 206 V N 0.063 119.998 119.914 0.036 0.000 2.914 206 V HA 0.537 4.656 4.120 -0.001 0.000 0.314 206 V C -0.401 175.719 176.094 0.043 0.000 1.084 206 V CA -1.109 61.214 62.300 0.038 0.000 0.963 206 V CB 2.159 34.018 31.823 0.060 0.000 1.025 206 V HN 0.188 nan 8.190 nan 0.000 0.432 207 D N 1.924 122.342 120.400 0.030 0.000 2.414 207 D HA 0.435 5.074 4.640 -0.001 0.000 0.242 207 D C 0.033 176.362 176.300 0.049 0.000 1.129 207 D CA 0.713 54.733 54.000 0.034 0.000 0.885 207 D CB 1.545 42.359 40.800 0.024 0.000 1.198 207 D HN 0.912 nan 8.370 nan 0.000 0.437 208 T N 0.941 115.528 114.554 0.054 0.000 2.912 208 T HA 0.233 4.582 4.350 -0.001 0.000 0.299 208 T C 0.288 175.021 174.700 0.055 0.000 1.052 208 T CA -0.744 61.399 62.100 0.071 0.000 0.996 208 T CB 0.871 69.787 68.868 0.080 0.000 1.070 208 T HN 0.018 nan 8.240 nan 0.000 0.465 209 K N 3.546 123.978 120.400 0.053 0.000 2.358 209 K HA 0.189 4.508 4.320 -0.001 0.000 0.197 209 K C 1.621 178.250 176.600 0.048 0.000 1.025 209 K CA -0.096 56.219 56.287 0.046 0.000 1.104 209 K CB -0.084 32.438 32.500 0.038 0.000 0.855 209 K HN 0.474 nan 8.250 nan 0.000 0.531 210 L N 1.452 122.706 121.223 0.050 0.000 2.079 210 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 210 L C 2.009 178.903 176.870 0.040 0.000 1.081 210 L CA 1.876 56.740 54.840 0.039 0.000 0.752 210 L CB -0.568 41.511 42.059 0.033 0.000 0.896 210 L HN 0.168 nan 8.230 nan 0.000 0.433 211 A N -0.532 122.329 122.820 0.068 0.000 1.902 211 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 211 A C 2.441 180.072 177.584 0.078 0.000 1.181 211 A CA 1.726 53.821 52.037 0.097 0.000 0.623 211 A CB -1.179 17.905 19.000 0.141 0.000 0.818 211 A HN 0.566 nan 8.150 nan 0.000 0.443 212 A N -0.595 122.269 122.820 0.073 0.000 2.019 212 A HA 0.159 4.478 4.320 -0.001 0.000 0.219 212 A C 2.312 179.933 177.584 0.062 0.000 1.164 212 A CA 1.798 53.876 52.037 0.069 0.000 0.644 212 A CB -1.161 17.875 19.000 0.059 0.000 0.805 212 A HN 0.680 nan 8.150 nan 0.000 0.449 213 G N 0.050 108.880 108.800 0.050 0.000 2.394 213 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.215 213 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.215 213 G C 1.497 176.431 174.900 0.056 0.000 1.165 213 G CA 1.021 46.151 45.100 0.049 0.000 0.784 213 G HN 0.461 nan 8.290 nan 0.000 0.535 214 I N 0.622 121.203 120.570 0.018 0.000 2.286 214 I HA -0.158 4.011 4.170 -0.001 0.000 0.248 214 I C 2.960 179.176 176.117 0.164 0.000 1.115 214 I CA 1.305 62.616 61.300 0.019 0.000 1.392 214 I CB -0.274 37.529 38.000 -0.329 0.000 1.065 214 I HN 0.093 nan 8.210 nan 0.000 0.418 215 T N 0.689 115.314 114.554 0.119 0.000 2.777 215 T HA -0.155 4.194 4.350 -0.001 0.000 0.266 215 T C 1.875 176.644 174.700 0.116 0.000 1.040 215 T CA 1.630 63.828 62.100 0.163 0.000 1.141 215 T CB -0.097 68.857 68.868 0.144 0.000 0.868 215 T HN 0.375 nan 8.240 nan 0.000 0.444 216 R N 0.435 120.984 120.500 0.082 0.000 2.081 216 R HA 0.030 4.369 4.340 -0.001 0.000 0.235 216 R C 1.975 178.268 176.300 -0.011 0.000 1.131 216 R CA 1.522 57.644 56.100 0.036 0.000 0.960 216 R CB -1.339 28.984 30.300 0.037 0.000 0.856 216 R HN 0.363 nan 8.270 nan 0.000 0.436 217 F N 0.327 120.183 119.950 -0.157 0.000 2.128 217 F HA 0.209 4.735 4.527 -0.002 0.000 0.295 217 F C 0.346 175.835 175.800 -0.518 0.000 1.100 217 F CA 0.838 58.613 58.000 -0.374 0.000 1.260 217 F CB 0.276 38.964 39.000 -0.520 0.000 1.009 217 F HN -0.076 nan 8.300 nan 0.000 0.476 218 F N 0.927 120.944 119.950 0.112 0.000 2.319 218 F HA 0.319 4.846 4.527 -0.001 0.000 0.356 218 F C -1.746 173.969 175.800 -0.141 0.000 1.100 218 F CA -2.192 55.748 58.000 -0.100 0.000 1.220 218 F CB 0.310 39.218 39.000 -0.154 0.000 1.506 218 F HN -0.180 nan 8.300 nan 0.000 0.512 219 P HA -0.292 nan 4.420 nan 0.000 0.216 219 P C 1.792 179.088 177.300 -0.007 0.000 1.154 219 P CA 1.578 64.670 63.100 -0.014 0.000 0.865 219 P CB 0.087 31.754 31.700 -0.056 0.000 0.789 220 Q N -1.185 118.553 119.800 -0.104 0.000 2.308 220 Q HA -0.171 4.168 4.340 -0.001 0.000 0.209 220 Q C 1.204 177.228 176.000 0.040 0.000 0.985 220 Q CA 1.670 57.404 55.803 -0.115 0.000 0.881 220 Q CB -1.287 27.309 28.738 -0.236 0.000 0.917 220 Q HN 0.265 nan 8.270 nan 0.000 0.443 221 F N 1.563 121.623 119.950 0.184 0.000 2.732 221 F HA 0.251 4.777 4.527 -0.001 0.000 0.303 221 F C 0.527 176.449 175.800 0.202 0.000 1.110 221 F CA -1.496 56.640 58.000 0.226 0.000 1.355 221 F CB -0.537 38.656 39.000 0.323 0.000 1.081 221 F HN -0.029 nan 8.300 nan 0.000 0.565 222 N N 1.973 120.843 118.700 0.282 0.000 2.292 222 N HA -0.128 4.611 4.740 -0.001 0.000 0.258 222 N C 0.388 176.006 175.510 0.180 0.000 1.261 222 N CA 0.976 54.144 53.050 0.197 0.000 0.845 222 N CB 0.214 38.775 38.487 0.123 0.000 1.064 222 N HN 0.223 nan 8.380 nan 0.000 0.471 223 D N 0.810 121.302 120.400 0.153 0.000 3.076 223 D HA -0.198 4.441 4.640 -0.001 0.000 0.218 223 D C 0.421 176.786 176.300 0.109 0.000 1.156 223 D CA 0.995 55.062 54.000 0.112 0.000 0.921 223 D CB -0.596 40.254 40.800 0.083 0.000 1.113 223 D HN 0.650 nan 8.370 nan 0.000 0.418 224 R N -1.256 119.343 120.500 0.165 0.000 2.549 224 R HA 0.298 4.638 4.340 -0.001 0.000 0.361 224 R C -0.307 175.994 176.300 0.002 0.000 0.969 224 R CA -0.085 56.072 56.100 0.095 0.000 1.158 224 R CB 0.999 31.398 30.300 0.165 0.000 1.456 224 R HN -0.035 nan 8.270 nan 0.000 0.540 225 F N 0.936 120.895 119.950 0.016 0.000 2.574 225 F HA 0.405 4.931 4.527 -0.001 0.000 0.313 225 F C -0.544 175.261 175.800 0.008 0.000 1.130 225 F CA -0.721 57.271 58.000 -0.013 0.000 0.936 225 F CB 1.902 40.914 39.000 0.020 0.000 1.219 225 F HN -0.236 nan 8.300 nan 0.000 0.445 226 E N 2.247 122.539 120.200 0.154 0.000 2.416 226 E HA 0.871 5.220 4.350 -0.001 0.000 0.273 226 E C -1.451 175.224 176.600 0.125 0.000 0.935 226 E CA -1.243 55.228 56.400 0.117 0.000 0.784 226 E CB 2.395 32.114 29.700 0.031 0.000 1.301 226 E HN 0.582 nan 8.360 nan 0.000 0.454 227 A N 1.146 124.017 122.820 0.086 0.000 2.547 227 A HA 0.726 5.045 4.320 -0.001 0.000 0.297 227 A C -0.804 176.800 177.584 0.032 0.000 1.056 227 A CA -0.714 51.361 52.037 0.063 0.000 0.688 227 A CB 0.791 19.839 19.000 0.080 0.000 1.282 227 A HN 0.575 nan 8.150 nan 0.000 0.400 228 I N -1.490 119.086 120.570 0.010 0.000 3.206 228 I HA 1.033 5.202 4.170 -0.001 0.000 0.313 228 I C -0.136 175.975 176.117 -0.009 0.000 1.103 228 I CA -1.261 60.042 61.300 0.005 0.000 0.985 228 I CB 2.304 40.303 38.000 -0.002 0.000 1.240 228 I HN 1.099 nan 8.210 nan 0.000 0.464 229 A N 1.651 124.472 122.820 0.001 0.000 2.594 229 A HA 0.815 5.134 4.320 -0.001 0.000 0.295 229 A C -1.010 176.584 177.584 0.017 0.000 1.071 229 A CA -0.361 51.668 52.037 -0.013 0.000 0.685 229 A CB 1.673 20.684 19.000 0.018 0.000 1.285 229 A HN 1.448 nan 8.150 nan 0.000 0.405 230 V N -1.390 118.528 119.914 0.006 0.000 3.040 230 V HA 0.898 5.018 4.120 -0.001 0.000 0.312 230 V C -0.464 175.676 176.094 0.076 0.000 1.115 230 V CA -1.042 61.278 62.300 0.034 0.000 0.998 230 V CB 1.842 33.671 31.823 0.010 0.000 1.042 230 V HN 1.028 nan 8.190 nan 0.000 0.433 231 R N 1.118 121.665 120.500 0.079 0.000 2.437 231 R HA 0.819 5.158 4.340 -0.001 0.000 0.310 231 R C -0.786 175.549 176.300 0.060 0.000 0.955 231 R CA -0.381 55.777 56.100 0.096 0.000 0.851 231 R CB 1.877 32.220 30.300 0.071 0.000 1.161 231 R HN 1.112 nan 8.270 nan 0.000 0.446 232 V N 1.324 121.278 119.914 0.068 0.000 2.960 232 V HA 0.704 4.823 4.120 -0.001 0.000 0.315 232 V C -2.401 173.725 176.094 0.053 0.000 1.087 232 V CA -2.211 60.120 62.300 0.052 0.000 0.982 232 V CB 2.042 33.897 31.823 0.053 0.000 1.039 232 V HN 0.747 nan 8.190 nan 0.000 0.437 233 P HA 0.201 nan 4.420 nan 0.000 0.226 233 P C 0.277 177.601 177.300 0.041 0.000 1.758 233 P CA 0.207 63.328 63.100 0.035 0.000 0.896 233 P CB -0.756 30.958 31.700 0.023 0.000 1.784 234 T N -1.605 112.983 114.554 0.057 0.000 2.923 234 T HA 0.661 5.010 4.350 -0.001 0.000 0.281 234 T C 0.520 175.257 174.700 0.062 0.000 0.995 234 T CA -1.010 61.127 62.100 0.061 0.000 0.985 234 T CB 1.252 70.170 68.868 0.084 0.000 1.114 234 T HN 0.111 nan 8.240 nan 0.000 0.548 235 I N 0.499 121.104 120.570 0.059 0.000 2.382 235 I HA 0.448 4.617 4.170 -0.001 0.000 0.286 235 I C 0.615 176.778 176.117 0.077 0.000 1.002 235 I CA -0.879 60.456 61.300 0.058 0.000 1.135 235 I CB 1.087 39.110 38.000 0.038 0.000 1.288 235 I HN 1.042 nan 8.210 nan 0.000 0.448 236 N N 2.732 121.487 118.700 0.091 0.000 2.863 236 N HA -0.171 4.568 4.740 -0.001 0.000 0.245 236 N C -1.034 174.565 175.510 0.148 0.000 1.001 236 N CA 0.551 53.669 53.050 0.112 0.000 0.901 236 N CB -1.396 37.152 38.487 0.102 0.000 1.124 236 N HN 0.491 nan 8.380 nan 0.000 0.582 237 V N 0.867 120.879 119.914 0.163 0.000 2.638 237 V HA 0.450 4.569 4.120 -0.001 0.000 0.306 237 V C 0.225 176.468 176.094 0.249 0.000 1.052 237 V CA -0.393 62.036 62.300 0.215 0.000 0.885 237 V CB 1.954 33.909 31.823 0.220 0.000 0.999 237 V HN 0.215 nan 8.190 nan 0.000 0.424 238 T N 3.854 118.557 114.554 0.248 0.000 2.902 238 T HA 0.754 5.103 4.350 -0.001 0.000 0.283 238 T C -0.009 174.804 174.700 0.189 0.000 1.009 238 T CA -0.212 62.000 62.100 0.187 0.000 1.051 238 T CB 1.665 70.620 68.868 0.145 0.000 0.999 238 T HN 0.951 nan 8.240 nan 0.000 0.474 239 A N 2.879 125.729 122.820 0.050 0.000 2.350 239 A HA 0.828 5.147 4.320 -0.001 0.000 0.324 239 A C -0.679 176.777 177.584 -0.213 0.000 1.118 239 A CA -0.743 51.188 52.037 -0.176 0.000 0.783 239 A CB 0.581 19.334 19.000 -0.411 0.000 1.236 239 A HN 0.839 nan 8.150 nan 0.000 0.457 240 I N 1.861 122.279 120.570 -0.253 0.000 2.418 240 I HA 0.271 4.440 4.170 -0.001 0.000 0.287 240 I C -1.121 174.870 176.117 -0.209 0.000 1.008 240 I CA -0.485 60.698 61.300 -0.194 0.000 1.104 240 I CB 2.052 39.970 38.000 -0.137 0.000 1.264 240 I HN 0.618 nan 8.210 nan 0.000 0.438 241 D N 7.470 127.769 120.400 -0.169 0.000 2.441 241 D HA 0.352 4.991 4.640 -0.001 0.000 0.231 241 D C -1.333 174.903 176.300 -0.107 0.000 1.073 241 D CA -0.380 53.526 54.000 -0.156 0.000 0.850 241 D CB 1.364 42.076 40.800 -0.146 0.000 1.062 241 D HN 0.255 nan 8.370 nan 0.000 0.524 242 L N 3.009 124.172 121.223 -0.100 0.000 2.305 242 L HA 0.559 4.898 4.340 -0.001 0.000 0.284 242 L C -1.108 175.714 176.870 -0.080 0.000 1.013 242 L CA -0.196 54.606 54.840 -0.064 0.000 0.819 242 L CB 1.627 43.661 42.059 -0.041 0.000 1.227 242 L HN 0.196 nan 8.230 nan 0.000 0.417 243 S N 4.835 120.477 115.700 -0.097 0.000 2.498 243 S HA 0.769 5.238 4.470 -0.001 0.000 0.317 243 S C -0.742 173.754 174.600 -0.173 0.000 1.090 243 S CA -0.606 57.523 58.200 -0.119 0.000 1.089 243 S CB 1.427 64.558 63.200 -0.114 0.000 0.997 243 S HN 0.668 nan 8.310 nan 0.000 0.470 244 V N 0.442 120.262 119.914 -0.156 0.000 2.789 244 V HA 0.842 4.961 4.120 -0.001 0.000 0.311 244 V C -0.014 175.994 176.094 -0.142 0.000 1.073 244 V CA -1.021 61.157 62.300 -0.204 0.000 0.921 244 V CB 1.387 33.101 31.823 -0.183 0.000 1.009 244 V HN 0.806 nan 8.190 nan 0.000 0.426 245 T N 1.838 116.301 114.554 -0.153 0.000 2.817 245 T HA 0.716 5.065 4.350 -0.001 0.000 0.293 245 T C 0.000 174.682 174.700 -0.031 0.000 0.964 245 T CA -0.236 61.819 62.100 -0.075 0.000 1.085 245 T CB 0.985 69.808 68.868 -0.075 0.000 0.921 245 T HN 1.730 nan 8.240 nan 0.000 0.502 246 V N 1.199 121.138 119.914 0.042 0.000 2.864 246 V HA 0.572 4.691 4.120 -0.001 0.000 0.314 246 V C 0.914 177.130 176.094 0.204 0.000 1.073 246 V CA -1.247 61.111 62.300 0.097 0.000 0.956 246 V CB 1.896 33.770 31.823 0.085 0.000 1.023 246 V HN 0.758 nan 8.190 nan 0.000 0.435 247 K N 0.656 121.166 120.400 0.183 0.000 2.031 247 K HA 0.081 4.400 4.320 -0.001 0.000 0.205 247 K C 0.568 177.337 176.600 0.281 0.000 1.049 247 K CA 1.095 57.496 56.287 0.191 0.000 0.939 247 K CB -0.020 32.557 32.500 0.128 0.000 0.717 247 K HN 0.616 nan 8.250 nan 0.000 0.438 248 K N 2.492 123.009 120.400 0.196 0.000 2.218 248 K HA 0.150 4.470 4.320 -0.001 0.000 0.276 248 K C -2.427 174.087 176.600 -0.144 0.000 1.022 248 K CA -1.852 54.506 56.287 0.119 0.000 0.946 248 K CB 0.746 33.351 32.500 0.176 0.000 1.000 248 K HN -0.018 nan 8.250 nan 0.000 0.468 249 P HA 0.028 nan 4.420 nan 0.000 0.276 249 P C -0.750 176.347 177.300 -0.339 0.000 1.243 249 P CA -0.264 62.546 63.100 -0.484 0.000 0.768 249 P CB 0.848 32.430 31.700 -0.197 0.000 0.856 250 V N 0.753 120.414 119.914 -0.421 0.000 3.130 250 V HA 0.668 4.787 4.120 -0.001 0.000 0.310 250 V C -0.675 175.260 176.094 -0.266 0.000 1.158 250 V CA -1.105 60.970 62.300 -0.375 0.000 1.029 250 V CB 2.697 34.112 31.823 -0.680 0.000 1.057 250 V HN 0.326 nan 8.190 nan 0.000 0.436 251 K N 1.256 121.537 120.400 -0.197 0.000 2.281 251 K HA 0.783 5.103 4.320 -0.001 0.000 0.242 251 K C 1.031 177.559 176.600 -0.120 0.000 0.971 251 K CA -0.360 55.847 56.287 -0.133 0.000 0.834 251 K CB 2.312 34.762 32.500 -0.083 0.000 1.181 251 K HN 0.875 nan 8.250 nan 0.000 0.435 252 A N 1.785 124.556 122.820 -0.082 0.000 1.940 252 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 252 A C 1.770 179.342 177.584 -0.020 0.000 1.176 252 A CA 2.099 54.106 52.037 -0.051 0.000 0.631 252 A CB -0.897 18.085 19.000 -0.030 0.000 0.814 252 A HN 0.952 nan 8.150 nan 0.000 0.446 253 N N 0.055 118.745 118.700 -0.017 0.000 2.223 253 N HA -0.206 4.533 4.740 -0.001 0.000 0.185 253 N C 1.340 176.848 175.510 -0.003 0.000 1.016 253 N CA 1.631 54.682 53.050 0.002 0.000 0.863 253 N CB -0.469 38.019 38.487 0.001 0.000 0.983 253 N HN 0.696 nan 8.380 nan 0.000 0.429 254 E N 0.806 120.996 120.200 -0.017 0.000 2.112 254 E HA -0.016 4.333 4.350 -0.001 0.000 0.190 254 E C 2.239 178.867 176.600 0.048 0.000 0.979 254 E CA 0.627 57.032 56.400 0.008 0.000 0.814 254 E CB 0.036 29.737 29.700 0.002 0.000 0.762 254 E HN 0.097 nan 8.360 nan 0.000 0.460 255 V N 2.271 122.193 119.914 0.013 0.000 2.343 255 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 255 V C 1.842 177.974 176.094 0.063 0.000 1.051 255 V CA 1.736 64.081 62.300 0.075 0.000 1.036 255 V CB -0.504 31.317 31.823 -0.005 0.000 0.654 255 V HN 0.280 nan 8.190 nan 0.000 0.451 256 N N -0.022 118.702 118.700 0.039 0.000 2.188 256 N HA -0.073 4.666 4.740 -0.001 0.000 0.184 256 N C 1.776 177.161 175.510 -0.208 0.000 1.018 256 N CA 1.170 54.226 53.050 0.010 0.000 0.858 256 N CB -0.367 38.201 38.487 0.134 0.000 0.989 256 N HN 0.388 nan 8.380 nan 0.000 0.426 257 L N 0.226 121.380 121.223 -0.114 0.000 1.994 257 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 257 L C 2.273 179.073 176.870 -0.117 0.000 1.071 257 L CA 0.700 55.463 54.840 -0.130 0.000 0.745 257 L CB -0.455 41.575 42.059 -0.049 0.000 0.892 257 L HN 0.134 nan 8.230 nan 0.000 0.431 258 L N -0.159 121.042 121.223 -0.036 0.000 1.978 258 L HA -0.289 4.050 4.340 -0.001 0.000 0.218 258 L C 2.345 179.187 176.870 -0.047 0.000 1.075 258 L CA 1.976 56.809 54.840 -0.012 0.000 0.767 258 L CB -0.374 41.718 42.059 0.056 0.000 0.890 258 L HN 0.123 nan 8.230 nan 0.000 0.434 259 L N -1.190 119.993 121.223 -0.066 0.000 2.109 259 L HA -0.188 4.151 4.340 -0.001 0.000 0.207 259 L C 2.631 179.428 176.870 -0.123 0.000 1.086 259 L CA 1.467 56.278 54.840 -0.048 0.000 0.760 259 L CB -0.635 41.454 42.059 0.051 0.000 0.910 259 L HN 0.507 nan 8.230 nan 0.000 0.437 260 Q N 0.738 120.280 119.800 -0.430 0.000 2.084 260 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 260 Q C 2.136 178.045 176.000 -0.152 0.000 0.978 260 Q CA 1.529 57.011 55.803 -0.534 0.000 0.844 260 Q CB 0.131 28.335 28.738 -0.890 0.000 0.898 260 Q HN 0.408 nan 8.270 nan 0.000 0.426 261 K N -0.089 120.248 120.400 -0.105 0.000 2.057 261 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 261 K C 2.113 178.743 176.600 0.050 0.000 1.050 261 K CA 0.975 57.251 56.287 -0.018 0.000 0.935 261 K CB -0.138 32.352 32.500 -0.016 0.000 0.715 261 K HN 0.265 nan 8.250 nan 0.000 0.439 262 A N 1.570 124.432 122.820 0.070 0.000 1.933 262 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 262 A C 2.332 180.063 177.584 0.244 0.000 1.175 262 A CA 1.821 53.968 52.037 0.182 0.000 0.628 262 A CB -0.531 18.570 19.000 0.168 0.000 0.814 262 A HN 0.333 nan 8.150 nan 0.000 0.444 263 A N -1.552 121.377 122.820 0.182 0.000 2.014 263 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 263 A C 2.093 179.858 177.584 0.301 0.000 1.163 263 A CA 1.347 53.527 52.037 0.238 0.000 0.652 263 A CB -0.320 18.801 19.000 0.201 0.000 0.808 263 A HN 0.502 nan 8.150 nan 0.000 0.449 264 Q N -0.607 119.314 119.800 0.201 0.000 2.245 264 Q HA -0.006 4.333 4.340 -0.001 0.000 0.201 264 Q C 1.621 177.672 176.000 0.084 0.000 0.955 264 Q CA 1.231 57.122 55.803 0.146 0.000 0.870 264 Q CB 0.052 28.828 28.738 0.063 0.000 0.945 264 Q HN 0.649 nan 8.270 nan 0.000 0.461 265 G N -0.625 108.247 108.800 0.121 0.000 2.930 265 G HA2 0.275 4.234 3.960 -0.001 0.000 0.209 265 G HA3 0.275 4.234 3.960 -0.001 0.000 0.209 265 G C 0.940 175.897 174.900 0.095 0.000 2.018 265 G CA 0.413 45.557 45.100 0.074 0.000 0.751 265 G HN 0.256 nan 8.290 nan 0.000 0.770 266 A N -0.677 122.181 122.820 0.064 0.000 2.121 266 A HA 0.326 4.645 4.320 -0.001 0.000 0.218 266 A C 1.372 178.811 177.584 -0.242 0.000 1.154 266 A CA 0.836 52.816 52.037 -0.096 0.000 0.679 266 A CB -0.397 18.504 19.000 -0.165 0.000 0.795 266 A HN 0.318 nan 8.150 nan 0.000 0.458 267 F N -1.333 118.677 119.950 0.101 0.000 2.668 267 F HA 0.231 4.758 4.527 -0.001 0.000 0.301 267 F C 0.656 176.561 175.800 0.176 0.000 1.106 267 F CA -0.875 57.194 58.000 0.115 0.000 1.289 267 F CB -0.297 38.758 39.000 0.092 0.000 1.006 267 F HN 0.242 nan 8.300 nan 0.000 0.535 268 H N 0.454 119.646 119.070 0.204 0.000 3.125 268 H HA 0.317 4.872 4.556 -0.001 0.000 0.310 268 H C 1.376 176.827 175.328 0.204 0.000 0.980 268 H CA 1.151 57.318 56.048 0.198 0.000 1.422 268 H CB 0.434 30.274 29.762 0.129 0.000 1.432 268 H HN 0.501 nan 8.280 nan 0.000 0.577 269 G N 3.933 112.669 108.800 -0.107 0.000 2.205 269 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.261 269 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.261 269 G C 0.729 175.668 174.900 0.064 0.000 0.980 269 G CA 0.578 45.604 45.100 -0.123 0.000 0.632 269 G HN 0.523 nan 8.290 nan 0.000 0.533 270 I N -0.536 120.207 120.570 0.288 0.000 3.366 270 I HA 0.303 4.472 4.170 -0.001 0.000 0.267 270 I C 0.977 177.300 176.117 0.344 0.000 1.149 270 I CA 0.568 62.054 61.300 0.310 0.000 1.436 270 I CB -0.093 38.125 38.000 0.362 0.000 1.379 270 I HN 0.013 nan 8.210 nan 0.000 0.460 271 V N 2.712 122.822 119.914 0.326 0.000 2.448 271 V HA 0.384 4.503 4.120 -0.001 0.000 0.295 271 V C -0.690 175.459 176.094 0.093 0.000 1.025 271 V CA -0.631 61.764 62.300 0.159 0.000 0.859 271 V CB 2.470 34.313 31.823 0.034 0.000 0.988 271 V HN 0.142 nan 8.190 nan 0.000 0.431 272 D N 2.185 122.515 120.400 -0.117 0.000 2.384 272 D HA 0.482 5.121 4.640 -0.001 0.000 0.250 272 D C -1.453 174.862 176.300 0.025 0.000 1.029 272 D CA -0.227 53.654 54.000 -0.197 0.000 0.990 272 D CB 2.093 42.495 40.800 -0.663 0.000 1.175 272 D HN 0.456 nan 8.370 nan 0.000 0.532 273 Y N -0.113 120.167 120.300 -0.034 0.000 2.492 273 Y HA 0.491 5.040 4.550 -0.002 0.000 0.346 273 Y C -1.044 174.892 175.900 0.061 0.000 0.997 273 Y CA -0.361 57.750 58.100 0.018 0.000 1.025 273 Y CB 2.052 40.532 38.460 0.033 0.000 1.263 273 Y HN 0.250 nan 8.280 nan 0.000 0.454 274 T N 3.618 117.727 114.554 -0.742 0.000 2.868 274 T HA 0.367 4.716 4.350 -0.001 0.000 0.306 274 T C -0.756 173.659 174.700 -0.476 0.000 1.224 274 T CA -0.430 61.443 62.100 -0.380 0.000 1.012 274 T CB 1.717 70.574 68.868 -0.017 0.000 1.221 274 T HN 0.871 nan 8.240 nan 0.000 0.499 275 E N 1.779 121.890 120.200 -0.147 0.000 2.715 275 E HA 0.299 4.648 4.350 -0.001 0.000 0.224 275 E C -0.129 176.481 176.600 0.017 0.000 0.962 275 E CA -0.081 56.293 56.400 -0.044 0.000 1.145 275 E CB 0.638 30.381 29.700 0.071 0.000 1.083 275 E HN 0.502 nan 8.360 nan 0.000 0.506 276 L N 2.135 123.372 121.223 0.023 0.000 2.439 276 L HA 0.286 4.625 4.340 -0.001 0.000 0.261 276 L C -2.071 174.822 176.870 0.040 0.000 1.153 276 L CA -1.931 52.927 54.840 0.029 0.000 0.808 276 L CB 0.058 42.127 42.059 0.017 0.000 1.126 276 L HN -0.153 nan 8.230 nan 0.000 0.460 277 P HA 0.317 nan 4.420 nan 0.000 0.256 277 P C -0.944 176.360 177.300 0.007 0.000 1.689 277 P CA 0.068 63.189 63.100 0.034 0.000 1.124 277 P CB 0.182 31.895 31.700 0.021 0.000 1.766 278 L N 2.529 123.767 121.223 0.025 0.000 2.313 278 L HA 0.703 5.043 4.340 -0.001 0.000 0.268 278 L C 0.752 177.576 176.870 -0.078 0.000 1.010 278 L CA -1.310 53.473 54.840 -0.094 0.000 0.814 278 L CB 2.002 43.934 42.059 -0.212 0.000 1.304 278 L HN 0.079 nan 8.230 nan 0.000 0.441 279 V N -2.205 117.573 119.914 -0.226 0.000 3.166 279 V HA 0.456 4.575 4.120 -0.001 0.000 0.317 279 V C 0.939 176.740 176.094 -0.489 0.000 1.136 279 V CA 0.131 62.294 62.300 -0.228 0.000 1.035 279 V CB 1.556 33.316 31.823 -0.106 0.000 1.110 279 V HN 0.917 nan 8.190 nan 0.000 0.450 280 S N 0.300 115.711 115.700 -0.482 0.000 2.368 280 S HA -0.181 4.289 4.470 -0.001 0.000 0.225 280 S C 1.813 176.283 174.600 -0.217 0.000 1.030 280 S CA 1.784 59.682 58.200 -0.503 0.000 0.999 280 S CB -0.705 62.421 63.200 -0.124 0.000 0.844 280 S HN 1.211 nan 8.310 nan 0.000 0.459 281 V N 2.844 122.654 119.914 -0.173 0.000 2.688 281 V HA -0.155 3.964 4.120 -0.001 0.000 0.256 281 V C 1.486 177.452 176.094 -0.213 0.000 1.084 281 V CA 2.185 64.412 62.300 -0.122 0.000 1.103 281 V CB -0.924 30.844 31.823 -0.091 0.000 0.688 281 V HN 0.443 nan 8.190 nan 0.000 0.480 282 D N -0.222 119.918 120.400 -0.434 0.000 2.351 282 D HA -0.100 4.539 4.640 -0.001 0.000 0.216 282 D C 1.184 176.995 176.300 -0.814 0.000 0.968 282 D CA 1.241 54.844 54.000 -0.662 0.000 0.899 282 D CB -0.098 40.150 40.800 -0.920 0.000 0.907 282 D HN 0.646 nan 8.370 nan 0.000 0.514 283 F N -0.228 119.622 119.950 -0.167 0.000 2.654 283 F HA 0.154 4.680 4.527 -0.001 0.000 0.303 283 F C 0.712 176.522 175.800 0.016 0.000 1.099 283 F CA -1.023 56.936 58.000 -0.069 0.000 1.270 283 F CB -0.264 38.674 39.000 -0.103 0.000 1.024 283 F HN -0.300 nan 8.300 nan 0.000 0.548 284 N N 0.803 119.564 118.700 0.101 0.000 2.447 284 N HA -0.082 4.657 4.740 -0.001 0.000 0.263 284 N C 0.412 175.992 175.510 0.116 0.000 1.226 284 N CA 0.780 53.904 53.050 0.124 0.000 0.906 284 N CB -0.043 38.502 38.487 0.097 0.000 1.060 284 N HN 0.316 nan 8.380 nan 0.000 0.468 285 H N 0.173 119.170 119.070 -0.122 0.000 2.936 285 H HA -0.199 4.356 4.556 -0.001 0.000 0.276 285 H C -1.169 174.043 175.328 -0.194 0.000 1.216 285 H CA 1.164 56.905 56.048 -0.511 0.000 1.132 285 H CB -1.235 27.913 29.762 -1.023 0.000 1.303 285 H HN 0.661 nan 8.280 nan 0.000 0.370 286 D N 0.236 120.739 120.400 0.171 0.000 2.225 286 D HA 0.142 4.781 4.640 -0.001 0.000 0.248 286 D C -1.506 175.037 176.300 0.405 0.000 1.096 286 D CA -1.616 52.556 54.000 0.286 0.000 0.863 286 D CB 1.419 42.433 40.800 0.357 0.000 1.156 286 D HN 0.197 nan 8.370 nan 0.000 0.450 287 P HA 0.048 nan 4.420 nan 0.000 0.255 287 P C -0.228 177.061 177.300 -0.018 0.000 1.248 287 P CA -0.029 63.123 63.100 0.086 0.000 0.807 287 P CB 0.225 31.898 31.700 -0.044 0.000 1.150 288 H N -0.374 118.757 119.070 0.101 0.000 2.790 288 H HA 0.154 4.709 4.556 -0.001 0.000 0.358 288 H C 1.751 177.131 175.328 0.086 0.000 1.103 288 H CA 0.561 56.658 56.048 0.082 0.000 1.426 288 H CB 0.616 30.434 29.762 0.094 0.000 1.424 288 H HN -0.128 nan 8.280 nan 0.000 0.599 289 S N 1.184 117.007 115.700 0.204 0.000 2.382 289 S HA 0.029 4.498 4.470 -0.001 0.000 0.228 289 S C 0.659 175.340 174.600 0.136 0.000 1.027 289 S CA 1.128 59.421 58.200 0.155 0.000 0.991 289 S CB 0.217 63.504 63.200 0.144 0.000 0.823 289 S HN 0.760 nan 8.310 nan 0.000 0.469 290 A N 0.234 123.132 122.820 0.131 0.000 2.515 290 A HA 0.729 5.048 4.320 -0.001 0.000 0.298 290 A C -1.604 175.990 177.584 0.016 0.000 1.059 290 A CA -0.671 51.398 52.037 0.053 0.000 0.698 290 A CB 1.016 20.019 19.000 0.005 0.000 1.289 290 A HN 0.148 nan 8.150 nan 0.000 0.404 291 I N 1.720 122.259 120.570 -0.053 0.000 2.439 291 I HA 0.330 4.499 4.170 -0.001 0.000 0.283 291 I C -0.219 175.829 176.117 -0.116 0.000 1.023 291 I CA -0.437 60.792 61.300 -0.118 0.000 1.100 291 I CB 1.729 39.575 38.000 -0.257 0.000 1.238 291 I HN 0.320 nan 8.210 nan 0.000 0.445 292 V N 4.742 124.613 119.914 -0.072 0.000 2.572 292 V HA 0.049 4.168 4.120 -0.001 0.000 0.291 292 V C 0.361 176.355 176.094 -0.166 0.000 1.039 292 V CA -0.023 62.227 62.300 -0.083 0.000 1.055 292 V CB 0.944 32.804 31.823 0.063 0.000 0.969 292 V HN 0.649 nan 8.190 nan 0.000 0.482 293 D N 4.251 124.550 120.400 -0.167 0.000 2.500 293 D HA 0.229 4.868 4.640 -0.001 0.000 0.219 293 D C 1.361 177.573 176.300 -0.147 0.000 1.137 293 D CA 0.332 54.267 54.000 -0.108 0.000 0.946 293 D CB 1.209 42.009 40.800 0.001 0.000 1.022 293 D HN 0.626 nan 8.370 nan 0.000 0.518 294 G N 2.620 111.226 108.800 -0.324 0.000 2.597 294 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.222 294 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.222 294 G C 1.432 176.333 174.900 0.000 0.000 1.135 294 G CA 1.282 46.309 45.100 -0.122 0.000 0.759 294 G HN 0.495 nan 8.290 nan 0.000 0.595 295 T N 0.484 115.028 114.554 -0.016 0.000 2.929 295 T HA -0.042 4.307 4.350 -0.001 0.000 0.271 295 T C 2.102 176.808 174.700 0.009 0.000 1.085 295 T CA 1.256 63.367 62.100 0.019 0.000 1.125 295 T CB -0.061 68.829 68.868 0.037 0.000 0.874 295 T HN 0.259 nan 8.240 nan 0.000 0.494 296 Q N 0.850 120.641 119.800 -0.015 0.000 2.319 296 Q HA 0.174 4.513 4.340 -0.001 0.000 0.202 296 Q C 0.505 176.478 176.000 -0.045 0.000 0.896 296 Q CA 0.185 55.964 55.803 -0.040 0.000 0.942 296 Q CB -0.050 28.637 28.738 -0.085 0.000 1.083 296 Q HN 0.356 nan 8.270 nan 0.000 0.510 297 T N 2.514 117.056 114.554 -0.020 0.000 2.870 297 T HA 0.307 4.656 4.350 -0.001 0.000 0.300 297 T C 0.271 174.956 174.700 -0.025 0.000 0.989 297 T CA -0.051 62.039 62.100 -0.017 0.000 1.139 297 T CB 0.785 69.668 68.868 0.026 0.000 0.920 297 T HN -0.072 nan 8.240 nan 0.000 0.537 298 R N 1.735 122.210 120.500 -0.043 0.000 2.771 298 R HA 0.679 5.018 4.340 -0.001 0.000 0.274 298 R C -1.507 174.754 176.300 -0.064 0.000 0.987 298 R CA -0.805 55.267 56.100 -0.047 0.000 0.908 298 R CB 2.052 32.323 30.300 -0.047 0.000 1.213 298 R HN 0.408 nan 8.270 nan 0.000 0.468 299 V N 1.135 121.007 119.914 -0.070 0.000 2.525 299 V HA 0.337 4.456 4.120 -0.001 0.000 0.299 299 V C -0.219 175.832 176.094 -0.071 0.000 1.034 299 V CA -0.703 61.543 62.300 -0.090 0.000 0.863 299 V CB 2.107 33.851 31.823 -0.132 0.000 0.999 299 V HN 0.677 nan 8.190 nan 0.000 0.423 300 S N 3.688 119.352 115.700 -0.061 0.000 2.452 300 S HA 0.701 5.171 4.470 -0.001 0.000 0.284 300 S C 0.793 175.375 174.600 -0.029 0.000 1.171 300 S CA 0.515 58.690 58.200 -0.043 0.000 1.064 300 S CB 1.117 64.294 63.200 -0.039 0.000 0.967 300 S HN 1.575 nan 8.310 nan 0.000 0.484 301 G N 3.196 111.983 108.800 -0.022 0.000 2.550 301 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.277 301 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.277 301 G C 0.548 175.429 174.900 -0.031 0.000 1.190 301 G CA 0.191 45.290 45.100 -0.002 0.000 0.971 301 G HN 1.335 nan 8.290 nan 0.000 0.559 302 A N -1.829 120.982 122.820 -0.015 0.000 2.508 302 A HA 0.564 4.883 4.320 -0.001 0.000 0.250 302 A C 1.107 178.434 177.584 -0.429 0.000 1.208 302 A CA 1.100 53.023 52.037 -0.191 0.000 0.960 302 A CB 0.269 19.156 19.000 -0.187 0.000 1.099 302 A HN 0.751 nan 8.150 nan 0.000 0.542 303 H N -1.710 117.309 119.070 -0.085 0.000 3.233 303 H HA 0.251 4.806 4.556 -0.002 0.000 0.263 303 H C -0.904 174.367 175.328 -0.095 0.000 1.168 303 H CA -0.060 55.935 56.048 -0.088 0.000 1.159 303 H CB 1.050 30.774 29.762 -0.063 0.000 1.593 303 H HN 0.304 nan 8.280 nan 0.000 0.580 304 L N 2.357 123.568 121.223 -0.020 0.000 2.337 304 L HA 0.388 4.727 4.340 -0.001 0.000 0.269 304 L C -0.725 176.096 176.870 -0.081 0.000 1.018 304 L CA -0.414 54.396 54.840 -0.050 0.000 0.876 304 L CB 0.396 42.429 42.059 -0.044 0.000 1.236 304 L HN 0.002 nan 8.230 nan 0.000 0.436 305 I N 4.177 124.691 120.570 -0.094 0.000 2.371 305 I HA 0.274 4.444 4.170 -0.001 0.000 0.290 305 I C 0.171 176.238 176.117 -0.083 0.000 1.028 305 I CA -0.254 60.989 61.300 -0.095 0.000 1.345 305 I CB 0.841 38.786 38.000 -0.091 0.000 1.407 305 I HN 0.541 nan 8.210 nan 0.000 0.501 306 K N 5.585 125.939 120.400 -0.077 0.000 2.274 306 K HA 0.527 4.846 4.320 -0.001 0.000 0.262 306 K C -0.748 175.808 176.600 -0.074 0.000 0.961 306 K CA -0.447 55.793 56.287 -0.078 0.000 0.833 306 K CB 1.354 33.807 32.500 -0.078 0.000 1.102 306 K HN 0.764 nan 8.250 nan 0.000 0.436 307 T N 1.337 115.841 114.554 -0.083 0.000 2.893 307 T HA 0.454 4.804 4.350 -0.001 0.000 0.291 307 T C -0.966 173.645 174.700 -0.148 0.000 1.028 307 T CA -0.979 61.065 62.100 -0.092 0.000 0.995 307 T CB 1.418 70.245 68.868 -0.067 0.000 1.051 307 T HN 0.387 nan 8.240 nan 0.000 0.470 308 L N 2.989 124.089 121.223 -0.205 0.000 2.287 308 L HA 0.719 5.058 4.340 -0.001 0.000 0.287 308 L C -1.064 175.541 176.870 -0.442 0.000 1.022 308 L CA -0.537 54.097 54.840 -0.343 0.000 0.814 308 L CB 1.254 43.065 42.059 -0.413 0.000 1.217 308 L HN 0.699 nan 8.230 nan 0.000 0.420 309 V N 4.691 124.349 119.914 -0.426 0.000 2.459 309 V HA 0.430 4.549 4.120 -0.001 0.000 0.295 309 V C -0.679 175.158 176.094 -0.428 0.000 1.029 309 V CA -0.559 61.521 62.300 -0.367 0.000 0.874 309 V CB 1.435 33.146 31.823 -0.188 0.000 0.985 309 V HN 0.735 nan 8.190 nan 0.000 0.438 310 W N 3.500 124.629 121.300 -0.285 0.000 2.436 310 W HA 0.688 5.347 4.660 -0.001 0.000 0.347 310 W C -0.042 176.354 176.519 -0.206 0.000 1.136 310 W CA -0.417 56.736 57.345 -0.319 0.000 1.286 310 W CB 1.515 30.517 29.460 -0.763 0.000 1.253 310 W HN 0.845 nan 8.180 nan 0.000 0.617 311 c N -0.274 118.442 118.600 0.193 0.000 3.241 311 c HA 0.277 4.846 4.570 -0.001 0.000 0.348 311 c C -0.841 173.380 174.090 0.219 0.000 1.180 311 c CA -1.053 55.380 56.329 0.174 0.000 1.273 311 c CB 1.168 43.759 42.510 0.134 0.000 1.620 311 c HN 0.695 nan 8.230 nan 0.000 0.510 312 D N 1.779 122.324 120.400 0.242 0.000 2.402 312 D HA 0.132 4.771 4.640 -0.001 0.000 0.235 312 D C 1.209 177.648 176.300 0.232 0.000 1.226 312 D CA 0.380 54.529 54.000 0.247 0.000 0.918 312 D CB 0.309 41.280 40.800 0.284 0.000 1.043 312 D HN 0.805 nan 8.370 nan 0.000 0.506 313 N N 2.884 121.699 118.700 0.192 0.000 2.069 313 N HA -0.229 4.510 4.740 -0.001 0.000 0.191 313 N C 1.154 176.769 175.510 0.174 0.000 1.031 313 N CA 1.128 54.272 53.050 0.157 0.000 0.852 313 N CB -0.094 38.464 38.487 0.118 0.000 1.018 313 N HN 0.408 nan 8.380 nan 0.000 0.423 314 E N -0.580 119.731 120.200 0.185 0.000 2.072 314 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 314 E C 1.529 178.301 176.600 0.286 0.000 0.985 314 E CA 0.746 57.278 56.400 0.220 0.000 0.801 314 E CB -0.303 29.513 29.700 0.194 0.000 0.750 314 E HN 0.547 nan 8.360 nan 0.000 0.452 315 W N 1.176 122.516 121.300 0.066 0.000 2.443 315 W HA -0.047 4.612 4.660 -0.002 0.000 0.296 315 W C 2.042 178.559 176.519 -0.005 0.000 1.202 315 W CA 1.357 58.694 57.345 -0.014 0.000 1.312 315 W CB -0.058 29.337 29.460 -0.109 0.000 1.120 315 W HN 0.081 nan 8.180 nan 0.000 0.536 316 G N 0.174 109.034 108.800 0.099 0.000 2.402 316 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.216 316 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.216 316 G C 1.410 176.300 174.900 -0.017 0.000 1.162 316 G CA 0.796 45.898 45.100 0.003 0.000 0.777 316 G HN 0.319 nan 8.290 nan 0.000 0.539 317 F N 2.128 122.040 119.950 -0.064 0.000 2.095 317 F HA -0.041 4.485 4.527 -0.001 0.000 0.298 317 F C 2.911 178.629 175.800 -0.136 0.000 1.104 317 F CA 1.514 59.476 58.000 -0.063 0.000 1.232 317 F CB 0.012 39.008 39.000 -0.007 0.000 0.987 317 F HN 0.241 nan 8.300 nan 0.000 0.475 318 A N 0.420 123.149 122.820 -0.151 0.000 1.908 318 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 318 A C 2.068 179.362 177.584 -0.482 0.000 1.181 318 A CA 1.994 53.832 52.037 -0.332 0.000 0.627 318 A CB -1.043 17.765 19.000 -0.320 0.000 0.818 318 A HN 0.545 nan 8.150 nan 0.000 0.445 319 N N -0.630 117.725 118.700 -0.574 0.000 2.120 319 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 319 N C 1.802 177.062 175.510 -0.416 0.000 1.024 319 N CA 1.085 53.818 53.050 -0.527 0.000 0.852 319 N CB -0.276 37.877 38.487 -0.557 0.000 1.003 319 N HN 0.303 nan 8.380 nan 0.000 0.424 320 R N 0.757 121.036 120.500 -0.368 0.000 2.092 320 R HA 0.074 4.414 4.340 -0.001 0.000 0.231 320 R C 2.154 178.209 176.300 -0.408 0.000 1.119 320 R CA 0.477 56.382 56.100 -0.326 0.000 0.970 320 R CB -0.558 29.636 30.300 -0.177 0.000 0.864 320 R HN 0.316 nan 8.270 nan 0.000 0.440 321 M N 0.518 119.811 119.600 -0.511 0.000 2.082 321 M HA -0.155 4.324 4.480 -0.001 0.000 0.258 321 M C 2.356 178.444 176.300 -0.355 0.000 1.069 321 M CA 1.551 56.578 55.300 -0.455 0.000 1.102 321 M CB -0.790 31.530 32.600 -0.466 0.000 1.336 321 M HN 0.089 nan 8.290 nan 0.000 0.404 322 L N -0.577 120.428 121.223 -0.363 0.000 2.093 322 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 322 L C 2.107 178.759 176.870 -0.364 0.000 1.085 322 L CA 0.889 55.532 54.840 -0.327 0.000 0.755 322 L CB -0.754 41.115 42.059 -0.316 0.000 0.904 322 L HN 0.233 nan 8.230 nan 0.000 0.435 323 D N -0.377 119.732 120.400 -0.484 0.000 2.097 323 D HA -0.156 4.483 4.640 -0.001 0.000 0.195 323 D C 2.190 178.087 176.300 -0.670 0.000 0.989 323 D CA 1.721 55.267 54.000 -0.756 0.000 0.827 323 D CB -0.209 39.837 40.800 -1.256 0.000 0.966 323 D HN 0.226 nan 8.370 nan 0.000 0.456 324 T N 0.310 114.609 114.554 -0.425 0.000 2.746 324 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 324 T C 1.982 176.601 174.700 -0.134 0.000 1.039 324 T CA 1.629 63.648 62.100 -0.136 0.000 1.142 324 T CB -0.467 68.355 68.868 -0.077 0.000 0.866 324 T HN 0.158 nan 8.240 nan 0.000 0.444 325 T N 2.631 117.068 114.554 -0.195 0.000 2.607 325 T HA -0.072 4.277 4.350 -0.001 0.000 0.267 325 T C 1.971 176.586 174.700 -0.141 0.000 1.049 325 T CA 1.168 63.165 62.100 -0.173 0.000 1.162 325 T CB -0.629 68.117 68.868 -0.203 0.000 0.863 325 T HN 0.238 nan 8.240 nan 0.000 0.424 326 L N 0.608 121.734 121.223 -0.161 0.000 2.079 326 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 326 L C 2.961 179.791 176.870 -0.066 0.000 1.081 326 L CA 1.257 56.024 54.840 -0.123 0.000 0.752 326 L CB -0.589 41.383 42.059 -0.145 0.000 0.896 326 L HN 0.269 nan 8.230 nan 0.000 0.433 327 A N -0.670 122.133 122.820 -0.028 0.000 1.930 327 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 327 A C 2.289 179.883 177.584 0.016 0.000 1.175 327 A CA 1.475 53.540 52.037 0.046 0.000 0.627 327 A CB -0.398 18.707 19.000 0.175 0.000 0.815 327 A HN 0.323 nan 8.150 nan 0.000 0.443 328 M N -0.541 119.055 119.600 -0.006 0.000 2.117 328 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 328 M C 2.500 178.780 176.300 -0.035 0.000 1.065 328 M CA 1.476 56.767 55.300 -0.015 0.000 1.114 328 M CB -0.322 32.256 32.600 -0.037 0.000 1.361 328 M HN 0.470 nan 8.290 nan 0.000 0.408 329 A N -0.545 122.243 122.820 -0.054 0.000 1.933 329 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 329 A C 2.125 179.683 177.584 -0.044 0.000 1.175 329 A CA 2.080 54.082 52.037 -0.059 0.000 0.628 329 A CB -1.059 17.895 19.000 -0.077 0.000 0.814 329 A HN 0.425 nan 8.150 nan 0.000 0.444 330 T N -0.905 113.629 114.554 -0.034 0.000 2.502 330 T HA -0.105 4.244 4.350 -0.001 0.000 0.258 330 T C 0.952 175.636 174.700 -0.026 0.000 1.146 330 T CA 1.660 63.744 62.100 -0.026 0.000 1.208 330 T CB -0.469 68.394 68.868 -0.010 0.000 0.864 330 T HN 0.317 nan 8.240 nan 0.000 0.402 331 V N 1.657 121.558 119.914 -0.023 0.000 2.368 331 V HA 0.677 4.796 4.120 -0.001 0.000 0.266 331 V C -0.510 175.563 176.094 -0.034 0.000 1.045 331 V CA -0.285 61.997 62.300 -0.031 0.000 0.899 331 V CB -0.159 31.644 31.823 -0.034 0.000 1.006 331 V HN 0.547 nan 8.190 nan 0.000 0.470 332 A N 5.836 128.634 122.820 -0.037 0.000 2.486 332 A HA 0.890 5.209 4.320 -0.001 0.000 0.300 332 A C -0.236 177.326 177.584 -0.036 0.000 1.048 332 A CA -0.103 51.912 52.037 -0.037 0.000 0.696 332 A CB 1.170 20.147 19.000 -0.038 0.000 1.278 332 A HN 1.833 nan 8.150 nan 0.000 0.405 333 F N 0.000 119.930 119.950 -0.033 0.000 2.286 333 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 333 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 333 F CB 0.000 38.988 39.000 -0.021 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574