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 2x5k_1_Q DATA FIRST_RESID 0 DATA SEQUENCE TVRVAINGFG RIGRNVVRAL YERAEITVVA INELAXDAAG MAHLLKYDTS DATA SEQUENCE HGRFAWEVRQ ERDQLFVGDD AIRVLHERSL QSLPWRELGV DVVLDCTGVY DATA SEQUENCE GSREHGEAHI AAGAKKVLFS HPSNLDATVV YGVNQDQLRA EHRIVSNASA DATA SEQUENCE TTNSIIPVIK LLDDAYGIES GTVTTIHSAM HDQQVIDAYX 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 0.000 174.657 174.700 -0.072 0.000 1.109 0 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 0 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 1 V N 6.004 125.866 119.914 -0.088 0.000 2.446 1 V HA 0.338 4.458 4.120 -0.000 0.000 0.276 1 V C 0.918 176.942 176.094 -0.117 0.000 1.030 1 V CA 0.094 62.333 62.300 -0.103 0.000 1.033 1 V CB 0.261 32.015 31.823 -0.115 0.000 0.993 1 V HN 0.653 nan 8.190 nan 0.000 0.477 2 R N 3.788 124.219 120.500 -0.115 0.000 2.202 2 R HA 0.543 4.883 4.340 -0.000 0.000 0.334 2 R C -0.428 175.768 176.300 -0.174 0.000 1.036 2 R CA -0.276 55.750 56.100 -0.124 0.000 0.878 2 R CB 1.401 31.641 30.300 -0.100 0.000 1.067 2 R HN 0.714 nan 8.270 nan 0.000 0.457 3 V N -0.222 119.574 119.914 -0.196 0.000 2.864 3 V HA 0.939 5.059 4.120 -0.000 0.000 0.314 3 V C -0.566 175.347 176.094 -0.302 0.000 1.073 3 V CA -0.992 61.149 62.300 -0.265 0.000 0.956 3 V CB 2.005 33.680 31.823 -0.246 0.000 1.023 3 V HN 0.748 nan 8.190 nan 0.000 0.435 4 A N 4.609 127.153 122.820 -0.460 0.000 2.350 4 A HA 0.880 5.200 4.320 -0.000 0.000 0.324 4 A C -0.711 176.629 177.584 -0.407 0.000 1.118 4 A CA -0.748 50.977 52.037 -0.520 0.000 0.783 4 A CB 1.179 19.456 19.000 -1.205 0.000 1.236 4 A HN 0.810 nan 8.150 nan 0.000 0.457 5 I N 2.458 122.907 120.570 -0.202 0.000 2.312 5 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 5 I C -0.140 176.003 176.117 0.044 0.000 1.008 5 I CA -0.521 60.732 61.300 -0.080 0.000 1.226 5 I CB 0.861 38.870 38.000 0.014 0.000 1.371 5 I HN 0.701 nan 8.210 nan 0.000 0.468 6 N N 5.063 123.816 118.700 0.087 0.000 2.462 6 N HA 0.569 5.309 4.740 -0.000 0.000 0.242 6 N C -0.091 175.573 175.510 0.257 0.000 1.010 6 N CA 0.302 53.506 53.050 0.256 0.000 0.939 6 N CB 0.825 39.549 38.487 0.395 0.000 1.127 6 N HN 0.885 nan 8.380 nan 0.000 0.509 7 G N 2.579 111.537 108.800 0.264 0.000 3.355 7 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 7 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 7 G C -1.050 174.057 174.900 0.346 0.000 1.097 7 G CA -0.812 44.450 45.100 0.270 0.000 0.881 7 G HN 0.436 nan 8.290 nan 0.000 0.550 8 F N 3.598 123.605 119.950 0.094 0.000 2.761 8 F HA 0.548 5.075 4.527 -0.000 0.000 0.367 8 F C 1.135 176.973 175.800 0.064 0.000 1.386 8 F CA -0.136 57.906 58.000 0.070 0.000 1.177 8 F CB 0.307 39.350 39.000 0.073 0.000 1.092 8 F HN 0.783 nan 8.300 nan 0.000 0.517 9 G N 0.796 109.634 108.800 0.063 0.000 2.504 9 G HA2 0.143 4.103 3.960 -0.000 0.000 0.257 9 G HA3 0.143 4.103 3.960 -0.000 0.000 0.257 9 G C 1.155 175.967 174.900 -0.146 0.000 1.451 9 G CA -0.460 44.620 45.100 -0.033 0.000 1.059 9 G HN 0.303 nan 8.290 nan 0.000 0.550 10 R N -1.039 119.389 120.500 -0.120 0.000 2.083 10 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 10 R C 2.568 178.813 176.300 -0.092 0.000 1.137 10 R CA 1.414 57.431 56.100 -0.139 0.000 0.951 10 R CB -0.506 29.677 30.300 -0.195 0.000 0.851 10 R HN 0.475 nan 8.270 nan 0.000 0.434 11 I N 0.142 120.697 120.570 -0.024 0.000 2.142 11 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 11 I C 2.645 178.758 176.117 -0.007 0.000 1.078 11 I CA 1.594 62.917 61.300 0.038 0.000 1.343 11 I CB -0.821 37.260 38.000 0.134 0.000 1.046 11 I HN 0.324 nan 8.210 nan 0.000 0.405 12 G N 0.662 109.466 108.800 0.006 0.000 2.440 12 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 12 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 12 G C 1.834 176.700 174.900 -0.057 0.000 1.154 12 G CA 0.525 45.668 45.100 0.072 0.000 0.767 12 G HN 0.293 nan 8.290 nan 0.000 0.552 13 R N 0.100 120.314 120.500 -0.477 0.000 2.075 13 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 13 R C 2.398 178.547 176.300 -0.252 0.000 1.126 13 R CA 1.143 56.860 56.100 -0.638 0.000 0.963 13 R CB -0.317 29.510 30.300 -0.789 0.000 0.858 13 R HN 0.255 nan 8.270 nan 0.000 0.435 14 N N 0.451 119.058 118.700 -0.155 0.000 2.223 14 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 14 N C 1.843 177.255 175.510 -0.162 0.000 1.016 14 N CA 0.922 53.937 53.050 -0.059 0.000 0.863 14 N CB -0.200 38.297 38.487 0.017 0.000 0.983 14 N HN 0.022 nan 8.380 nan 0.000 0.429 15 V N 0.685 120.506 119.914 -0.156 0.000 2.358 15 V HA -0.146 3.973 4.120 -0.000 0.000 0.246 15 V C 2.418 178.420 176.094 -0.152 0.000 1.047 15 V CA 1.038 63.220 62.300 -0.198 0.000 1.035 15 V CB -0.394 31.345 31.823 -0.140 0.000 0.658 15 V HN 0.048 nan 8.190 nan 0.000 0.452 16 V N -0.143 119.746 119.914 -0.041 0.000 2.295 16 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 16 V C 2.593 178.686 176.094 -0.002 0.000 1.049 16 V CA 2.101 64.421 62.300 0.034 0.000 1.024 16 V CB -0.769 31.170 31.823 0.193 0.000 0.648 16 V HN 0.465 nan 8.190 nan 0.000 0.447 17 R N 0.118 120.518 120.500 -0.166 0.000 2.083 17 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 17 R C 2.434 178.819 176.300 0.142 0.000 1.137 17 R CA 1.646 57.646 56.100 -0.167 0.000 0.951 17 R CB -0.699 29.523 30.300 -0.130 0.000 0.851 17 R HN 0.543 nan 8.270 nan 0.000 0.434 18 A N 1.248 123.998 122.820 -0.117 0.000 1.933 18 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 18 A C 2.091 179.534 177.584 -0.234 0.000 1.175 18 A CA 1.050 52.854 52.037 -0.389 0.000 0.628 18 A CB -0.480 17.948 19.000 -0.953 0.000 0.814 18 A HN 0.242 nan 8.150 nan 0.000 0.444 19 L N -1.320 119.752 121.223 -0.252 0.000 1.990 19 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 19 L C 2.310 178.923 176.870 -0.429 0.000 1.072 19 L CA 2.165 56.795 54.840 -0.350 0.000 0.755 19 L CB -0.874 40.934 42.059 -0.418 0.000 0.889 19 L HN 0.492 nan 8.230 nan 0.000 0.432 20 Y N 0.018 120.162 120.300 -0.261 0.000 2.184 20 Y HA -0.087 4.463 4.550 -0.000 0.000 0.290 20 Y C 2.293 177.958 175.900 -0.391 0.000 1.129 20 Y CA 1.381 59.153 58.100 -0.547 0.000 1.144 20 Y CB -0.376 37.410 38.460 -1.123 0.000 0.995 20 Y HN 0.266 nan 8.280 nan 0.000 0.513 21 E N 0.162 120.392 120.200 0.050 0.000 2.482 21 E HA -0.092 4.258 4.350 -0.000 0.000 0.200 21 E C 0.911 177.665 176.600 0.256 0.000 1.147 21 E CA 0.508 57.112 56.400 0.340 0.000 0.912 21 E CB 0.052 30.094 29.700 0.570 0.000 0.938 21 E HN 0.210 nan 8.360 nan 0.000 0.519 22 R N -2.281 118.062 120.500 -0.263 0.000 1.700 22 R HA -0.071 4.269 4.340 -0.000 0.000 0.377 22 R C 0.914 177.119 176.300 -0.158 0.000 0.204 22 R CA 0.960 56.877 56.100 -0.304 0.000 1.425 22 R CB -1.691 28.350 30.300 -0.431 0.000 1.852 22 R HN 0.098 nan 8.270 nan 0.000 0.192 23 A N 0.477 123.234 122.820 -0.105 0.000 2.119 23 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 23 A C 1.377 178.918 177.584 -0.071 0.000 1.152 23 A CA 1.421 53.421 52.037 -0.062 0.000 0.708 23 A CB -0.149 18.830 19.000 -0.035 0.000 0.805 23 A HN 0.530 nan 8.150 nan 0.000 0.460 24 E N -1.579 118.562 120.200 -0.098 0.000 2.541 24 E HA 0.381 4.731 4.350 -0.000 0.000 0.219 24 E C -0.572 175.960 176.600 -0.114 0.000 0.922 24 E CA -0.007 56.337 56.400 -0.094 0.000 1.095 24 E CB 0.902 30.547 29.700 -0.092 0.000 1.112 24 E HN 0.518 nan 8.360 nan 0.000 0.516 25 I N 0.592 121.075 120.570 -0.146 0.000 2.582 25 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 25 I C -0.769 175.245 176.117 -0.171 0.000 1.066 25 I CA -0.587 60.616 61.300 -0.161 0.000 1.053 25 I CB 2.561 40.445 38.000 -0.193 0.000 1.241 25 I HN -0.206 nan 8.210 nan 0.000 0.421 26 T N 4.920 119.389 114.554 -0.142 0.000 2.792 26 T HA 0.364 4.714 4.350 -0.000 0.000 0.280 26 T C -0.294 174.333 174.700 -0.122 0.000 0.990 26 T CA -0.430 61.598 62.100 -0.120 0.000 0.960 26 T CB 1.721 70.543 68.868 -0.078 0.000 0.939 26 T HN 0.147 nan 8.240 nan 0.000 0.439 27 V N 5.011 124.861 119.914 -0.107 0.000 2.470 27 V HA 0.080 4.200 4.120 -0.000 0.000 0.276 27 V C 1.516 177.561 176.094 -0.080 0.000 1.040 27 V CA 0.129 62.371 62.300 -0.098 0.000 1.008 27 V CB 0.760 32.545 31.823 -0.063 0.000 0.990 27 V HN 0.883 nan 8.190 nan 0.000 0.477 28 V N 2.280 122.135 119.914 -0.099 0.000 3.263 28 V HA 0.686 4.806 4.120 -0.000 0.000 0.248 28 V C 0.687 176.743 176.094 -0.062 0.000 1.145 28 V CA 0.798 63.055 62.300 -0.072 0.000 1.107 28 V CB 0.067 31.853 31.823 -0.063 0.000 0.797 28 V HN 0.882 nan 8.190 nan 0.000 0.467 29 A N -0.169 122.611 122.820 -0.066 0.000 2.594 29 A HA 0.847 5.167 4.320 -0.000 0.000 0.295 29 A C -1.322 176.227 177.584 -0.059 0.000 1.071 29 A CA -0.545 51.478 52.037 -0.024 0.000 0.685 29 A CB 1.677 20.764 19.000 0.145 0.000 1.285 29 A HN 0.281 nan 8.150 nan 0.000 0.405 30 I N 1.499 122.006 120.570 -0.104 0.000 2.498 30 I HA 0.342 4.511 4.170 -0.000 0.000 0.290 30 I C -0.484 175.590 176.117 -0.071 0.000 1.032 30 I CA -0.589 60.621 61.300 -0.150 0.000 1.073 30 I CB 2.323 40.046 38.000 -0.461 0.000 1.251 30 I HN 0.709 nan 8.210 nan 0.000 0.426 31 N N 4.519 123.262 118.700 0.071 0.000 2.400 31 N HA 0.551 5.291 4.740 -0.000 0.000 0.288 31 N C -1.186 174.399 175.510 0.126 0.000 1.024 31 N CA -0.166 52.934 53.050 0.083 0.000 0.894 31 N CB 1.217 39.801 38.487 0.162 0.000 1.173 31 N HN 0.513 nan 8.380 nan 0.000 0.487 32 E N 2.657 122.944 120.200 0.146 0.000 2.363 32 E HA 0.278 4.628 4.350 -0.000 0.000 0.281 32 E C -1.642 175.126 176.600 0.281 0.000 0.953 32 E CA -0.433 56.100 56.400 0.222 0.000 0.778 32 E CB 0.832 30.678 29.700 0.243 0.000 1.220 32 E HN 0.517 nan 8.360 nan 0.000 0.431 33 L N 3.065 124.405 121.223 0.195 0.000 2.466 33 L HA 0.782 5.122 4.340 -0.000 0.000 0.248 33 L C 0.041 176.960 176.870 0.082 0.000 1.240 33 L CA -0.122 54.796 54.840 0.130 0.000 1.180 33 L CB -0.509 41.609 42.059 0.098 0.000 1.413 33 L HN 0.599 nan 8.230 nan 0.000 0.406 37 A N 2.778 125.705 122.820 0.178 0.000 1.908 37 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 37 A C 2.110 179.796 177.584 0.169 0.000 1.181 37 A CA 2.502 54.661 52.037 0.205 0.000 0.627 37 A CB -0.741 18.373 19.000 0.191 0.000 0.818 37 A HN 0.779 nan 8.150 nan 0.000 0.445 38 A N -0.714 122.193 122.820 0.145 0.000 1.972 38 A HA 0.133 4.452 4.320 -0.000 0.000 0.219 38 A C 2.313 180.007 177.584 0.183 0.000 1.169 38 A CA 1.865 53.993 52.037 0.151 0.000 0.635 38 A CB -1.128 17.938 19.000 0.110 0.000 0.810 38 A HN 0.714 nan 8.150 nan 0.000 0.446 39 G N -0.965 107.933 108.800 0.164 0.000 2.408 39 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.215 39 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.215 39 G C 1.589 176.641 174.900 0.254 0.000 1.156 39 G CA 0.920 46.130 45.100 0.184 0.000 0.793 39 G HN 0.453 nan 8.290 nan 0.000 0.535 40 M N 0.961 120.720 119.600 0.266 0.000 2.086 40 M HA 0.048 4.528 4.480 -0.000 0.000 0.261 40 M C 3.043 179.571 176.300 0.380 0.000 1.067 40 M CA 1.438 56.965 55.300 0.378 0.000 1.116 40 M CB -0.223 32.590 32.600 0.355 0.000 1.348 40 M HN 0.277 nan 8.290 nan 0.000 0.407 41 A N -0.524 122.471 122.820 0.293 0.000 1.883 41 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 41 A C 1.855 179.602 177.584 0.270 0.000 1.186 41 A CA 2.367 54.563 52.037 0.266 0.000 0.624 41 A CB -1.231 17.906 19.000 0.227 0.000 0.822 41 A HN 0.603 nan 8.150 nan 0.000 0.444 42 H N -0.253 118.943 119.070 0.211 0.000 2.319 42 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 42 H C 1.724 177.208 175.328 0.259 0.000 1.092 42 H CA 2.046 58.250 56.048 0.259 0.000 1.302 42 H CB -0.198 29.699 29.762 0.226 0.000 1.373 42 H HN 0.366 nan 8.280 nan 0.000 0.497 43 L N -0.390 120.989 121.223 0.260 0.000 2.291 43 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 43 L C 2.216 179.099 176.870 0.022 0.000 1.120 43 L CA 0.361 55.283 54.840 0.136 0.000 0.799 43 L CB -0.225 41.910 42.059 0.126 0.000 0.925 43 L HN 0.319 nan 8.230 nan 0.000 0.446 44 L N 0.435 121.687 121.223 0.048 0.000 2.093 44 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 44 L C 2.432 179.284 176.870 -0.029 0.000 1.085 44 L CA 1.805 56.630 54.840 -0.025 0.000 0.755 44 L CB -0.412 41.734 42.059 0.145 0.000 0.904 44 L HN 0.054 nan 8.230 nan 0.000 0.435 45 K N -1.151 119.231 120.400 -0.030 0.000 2.067 45 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 45 K C -0.321 176.037 176.600 -0.402 0.000 1.048 45 K CA 1.040 57.208 56.287 -0.197 0.000 0.954 45 K CB -0.171 32.096 32.500 -0.387 0.000 0.737 45 K HN 0.282 nan 8.250 nan 0.000 0.444 46 Y N 0.371 120.610 120.300 -0.103 0.000 2.341 46 Y HA 0.404 4.954 4.550 -0.000 0.000 0.337 46 Y C -0.734 175.136 175.900 -0.050 0.000 1.014 46 Y CA -1.280 56.757 58.100 -0.106 0.000 1.111 46 Y CB 1.629 39.947 38.460 -0.237 0.000 1.194 46 Y HN 0.026 nan 8.280 nan 0.000 0.462 47 D N -0.157 120.318 120.400 0.126 0.000 2.661 47 D HA 0.356 4.996 4.640 -0.000 0.000 0.228 47 D C 0.271 176.608 176.300 0.061 0.000 1.183 47 D CA -0.378 53.673 54.000 0.086 0.000 0.844 47 D CB 2.039 42.889 40.800 0.084 0.000 1.555 47 D HN 0.459 nan 8.370 nan 0.000 0.453 48 T N 0.282 114.861 114.554 0.041 0.000 2.668 48 T HA -0.066 4.284 4.350 -0.000 0.000 0.258 48 T C 1.613 176.274 174.700 -0.064 0.000 1.051 48 T CA 1.652 63.757 62.100 0.009 0.000 1.155 48 T CB -0.265 68.620 68.868 0.027 0.000 0.864 48 T HN 0.450 nan 8.240 nan 0.000 0.413 49 S N 0.787 116.401 115.700 -0.142 0.000 2.406 49 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 49 S C 1.492 175.778 174.600 -0.523 0.000 1.020 49 S CA 0.704 58.694 58.200 -0.349 0.000 0.965 49 S CB -0.258 62.642 63.200 -0.500 0.000 0.798 49 S HN 0.558 nan 8.310 nan 0.000 0.488 50 H N 0.977 120.020 119.070 -0.045 0.000 2.594 50 H HA 0.387 4.943 4.556 -0.000 0.000 0.279 50 H C 1.583 176.810 175.328 -0.168 0.000 1.042 50 H CA 0.362 56.322 56.048 -0.147 0.000 1.177 50 H CB -0.213 29.490 29.762 -0.099 0.000 1.524 50 H HN 0.459 nan 8.280 nan 0.000 0.537 51 G N 1.864 110.641 108.800 -0.039 0.000 2.645 51 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.246 51 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.246 51 G C -0.194 174.720 174.900 0.024 0.000 1.322 51 G CA -0.606 44.483 45.100 -0.018 0.000 0.898 51 G HN 0.378 nan 8.290 nan 0.000 0.573 52 R N -0.770 119.742 120.500 0.020 0.000 2.389 52 R HA 0.333 4.673 4.340 -0.000 0.000 0.295 52 R C 0.205 176.553 176.300 0.080 0.000 1.075 52 R CA -0.516 55.583 56.100 -0.002 0.000 1.005 52 R CB 0.474 30.754 30.300 -0.034 0.000 0.987 52 R HN 0.381 nan 8.270 nan 0.000 0.452 53 F N 2.179 122.076 119.950 -0.088 0.000 2.578 53 F HA 0.023 4.550 4.527 0.000 0.000 0.376 53 F C 0.977 176.803 175.800 0.043 0.000 1.085 53 F CA -0.485 57.526 58.000 0.019 0.000 1.260 53 F CB 0.668 39.681 39.000 0.021 0.000 1.095 53 F HN 0.659 nan 8.300 nan 0.000 0.573 54 A N 6.950 129.748 122.820 -0.036 0.000 2.016 54 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 54 A C 0.995 178.319 177.584 -0.432 0.000 1.162 54 A CA 0.036 51.948 52.037 -0.207 0.000 0.662 54 A CB -0.529 18.368 19.000 -0.171 0.000 0.812 54 A HN 0.742 nan 8.150 nan 0.000 0.450 55 W N 1.122 121.861 121.300 -0.934 0.000 2.170 55 W HA 0.163 4.823 4.660 -0.000 0.000 0.336 55 W C 0.566 176.788 176.519 -0.495 0.000 1.283 55 W CA -0.277 56.600 57.345 -0.781 0.000 1.224 55 W CB 0.318 29.127 29.460 -1.086 0.000 1.132 55 W HN 0.315 nan 8.180 nan 0.000 0.571 56 E N 1.557 121.687 120.200 -0.117 0.000 2.324 56 E HA 0.194 4.543 4.350 -0.000 0.000 0.271 56 E C -1.064 175.556 176.600 0.034 0.000 1.028 56 E CA -0.047 56.322 56.400 -0.051 0.000 0.890 56 E CB 0.887 30.558 29.700 -0.049 0.000 1.004 56 E HN 0.066 nan 8.360 nan 0.000 0.431 57 V N 6.173 126.125 119.914 0.063 0.000 2.409 57 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 57 V C 0.100 176.279 176.094 0.142 0.000 1.020 57 V CA -0.561 61.821 62.300 0.136 0.000 0.848 57 V CB 1.497 33.422 31.823 0.170 0.000 0.990 57 V HN 0.696 nan 8.190 nan 0.000 0.430 58 R N 2.832 123.455 120.500 0.204 0.000 2.912 58 R HA 0.736 5.076 4.340 -0.000 0.000 0.262 58 R C -1.302 175.207 176.300 0.348 0.000 1.057 58 R CA -0.903 55.325 56.100 0.214 0.000 0.981 58 R CB 2.141 32.499 30.300 0.096 0.000 1.201 58 R HN 0.552 nan 8.270 nan 0.000 0.484 59 Q N 1.541 121.526 119.800 0.308 0.000 2.281 59 Q HA 0.263 4.603 4.340 -0.000 0.000 0.263 59 Q C -1.882 174.279 176.000 0.268 0.000 0.989 59 Q CA -0.197 55.785 55.803 0.298 0.000 0.852 59 Q CB 2.429 31.288 28.738 0.201 0.000 1.337 59 Q HN 0.750 nan 8.270 nan 0.000 0.418 60 E N 3.226 123.613 120.200 0.312 0.000 2.349 60 E HA 0.359 4.709 4.350 -0.000 0.000 0.290 60 E C -0.483 176.234 176.600 0.195 0.000 0.901 60 E CA -0.170 56.373 56.400 0.238 0.000 0.800 60 E CB 1.259 31.110 29.700 0.251 0.000 1.303 60 E HN 0.756 nan 8.360 nan 0.000 0.397 61 R N 0.989 121.566 120.500 0.128 0.000 3.943 61 R HA -0.243 4.097 4.340 -0.000 0.000 0.368 61 R C 0.311 176.657 176.300 0.077 0.000 0.242 61 R CA 2.164 58.321 56.100 0.095 0.000 1.197 61 R CB -1.085 29.265 30.300 0.084 0.000 0.990 61 R HN 0.725 nan 8.270 nan 0.000 0.565 62 D N 1.379 121.803 120.400 0.040 0.000 2.463 62 D HA 0.046 4.686 4.640 -0.000 0.000 0.224 62 D C -0.411 175.838 176.300 -0.084 0.000 1.174 62 D CA 0.173 54.164 54.000 -0.015 0.000 0.829 62 D CB 0.362 41.145 40.800 -0.029 0.000 0.993 62 D HN 0.176 nan 8.370 nan 0.000 0.497 63 Q N 0.585 120.330 119.800 -0.091 0.000 2.306 63 Q HA 0.509 4.849 4.340 -0.000 0.000 0.265 63 Q C -0.921 174.891 176.000 -0.314 0.000 1.022 63 Q CA -0.995 54.622 55.803 -0.311 0.000 0.853 63 Q CB 2.904 31.326 28.738 -0.526 0.000 1.327 63 Q HN 0.205 nan 8.270 nan 0.000 0.449 64 L N 1.942 122.909 121.223 -0.427 0.000 2.356 64 L HA 0.572 4.912 4.340 -0.000 0.000 0.277 64 L C -1.682 174.965 176.870 -0.372 0.000 0.996 64 L CA -0.296 54.408 54.840 -0.227 0.000 0.822 64 L CB 0.932 42.906 42.059 -0.141 0.000 1.256 64 L HN 0.401 nan 8.230 nan 0.000 0.413 65 F N 4.780 124.752 119.950 0.036 0.000 2.427 65 F HA 0.593 5.120 4.527 -0.000 0.000 0.346 65 F C -0.101 175.715 175.800 0.027 0.000 1.120 65 F CA -0.807 57.213 58.000 0.033 0.000 1.033 65 F CB 1.847 40.867 39.000 0.033 0.000 1.126 65 F HN 0.084 nan 8.300 nan 0.000 0.462 66 V N 3.858 123.850 119.914 0.130 0.000 2.326 66 V HA 0.649 4.769 4.120 -0.000 0.000 0.281 66 V C 0.630 176.732 176.094 0.013 0.000 1.015 66 V CA -0.200 62.087 62.300 -0.023 0.000 0.823 66 V CB 0.444 32.052 31.823 -0.358 0.000 1.009 66 V HN 1.107 nan 8.190 nan 0.000 0.436 67 G N 4.939 113.805 108.800 0.110 0.000 2.591 67 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.298 67 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.298 67 G C 0.440 175.430 174.900 0.151 0.000 1.195 67 G CA 0.641 45.835 45.100 0.156 0.000 0.989 67 G HN 0.617 nan 8.290 nan 0.000 0.551 68 D N 2.043 122.541 120.400 0.163 0.000 2.339 68 D HA 0.148 4.788 4.640 -0.000 0.000 0.217 68 D C 0.032 176.465 176.300 0.221 0.000 1.050 68 D CA 0.327 54.426 54.000 0.166 0.000 0.856 68 D CB 0.022 40.892 40.800 0.116 0.000 0.922 68 D HN 0.367 nan 8.370 nan 0.000 0.518 69 D N 1.251 121.781 120.400 0.215 0.000 2.351 69 D HA 0.307 4.947 4.640 -0.000 0.000 0.251 69 D C 0.135 176.519 176.300 0.139 0.000 1.137 69 D CA 0.049 54.157 54.000 0.181 0.000 0.879 69 D CB 1.497 42.420 40.800 0.206 0.000 1.181 69 D HN -0.054 nan 8.370 nan 0.000 0.448 70 A N 3.342 126.184 122.820 0.036 0.000 2.274 70 A HA 0.551 4.871 4.320 -0.000 0.000 0.309 70 A C -0.035 177.414 177.584 -0.224 0.000 1.226 70 A CA -0.584 51.289 52.037 -0.272 0.000 0.853 70 A CB 0.275 19.174 19.000 -0.169 0.000 1.146 70 A HN 0.563 nan 8.150 nan 0.000 0.518 71 I N 2.257 122.639 120.570 -0.313 0.000 2.406 71 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 71 I C 0.532 176.503 176.117 -0.243 0.000 0.999 71 I CA -0.569 60.608 61.300 -0.206 0.000 1.124 71 I CB 1.738 39.645 38.000 -0.155 0.000 1.289 71 I HN 0.781 nan 8.210 nan 0.000 0.441 72 R N 5.096 125.494 120.500 -0.169 0.000 2.489 72 R HA 0.350 4.690 4.340 -0.000 0.000 0.287 72 R C -1.135 175.065 176.300 -0.167 0.000 1.053 72 R CA -0.175 55.835 56.100 -0.150 0.000 1.036 72 R CB 0.699 30.947 30.300 -0.086 0.000 0.966 72 R HN 0.445 nan 8.270 nan 0.000 0.432 73 V N 7.160 126.954 119.914 -0.199 0.000 2.370 73 V HA 0.320 4.440 4.120 -0.000 0.000 0.279 73 V C 0.078 175.945 176.094 -0.378 0.000 1.029 73 V CA -0.559 61.578 62.300 -0.271 0.000 0.870 73 V CB 1.282 32.961 31.823 -0.241 0.000 0.984 73 V HN 0.655 nan 8.190 nan 0.000 0.451 74 L N 4.825 125.818 121.223 -0.384 0.000 2.330 74 L HA 0.653 4.992 4.340 -0.000 0.000 0.271 74 L C -0.369 176.234 176.870 -0.445 0.000 1.013 74 L CA -0.712 53.914 54.840 -0.356 0.000 0.816 74 L CB 1.798 43.759 42.059 -0.163 0.000 1.287 74 L HN 0.609 nan 8.230 nan 0.000 0.435 75 H N 1.442 120.501 119.070 -0.019 0.000 2.379 75 H HA 0.316 4.872 4.556 -0.000 0.000 0.229 75 H C -1.013 174.308 175.328 -0.011 0.000 1.423 75 H CA -0.457 55.591 56.048 -0.000 0.000 1.375 75 H CB 0.655 30.422 29.762 0.008 0.000 1.592 75 H HN 0.430 nan 8.280 nan 0.000 0.507 76 E N 1.303 121.535 120.200 0.054 0.000 2.151 76 E HA 0.250 4.600 4.350 -0.000 0.000 0.275 76 E C 0.839 177.455 176.600 0.027 0.000 0.936 76 E CA -0.565 55.833 56.400 -0.004 0.000 0.777 76 E CB 2.010 31.646 29.700 -0.107 0.000 1.108 76 E HN 0.465 nan 8.360 nan 0.000 0.401 77 R N 0.764 121.284 120.500 0.032 0.000 2.236 77 R HA 0.037 4.377 4.340 -0.000 0.000 0.208 77 R C 0.851 177.182 176.300 0.051 0.000 1.036 77 R CA 0.415 56.551 56.100 0.060 0.000 1.001 77 R CB 0.365 30.695 30.300 0.050 0.000 0.896 77 R HN 0.120 nan 8.270 nan 0.000 0.464 78 S N 0.048 115.740 115.700 -0.013 0.000 2.596 78 S HA 0.273 4.743 4.470 -0.000 0.000 0.318 78 S C 0.959 175.475 174.600 -0.139 0.000 1.097 78 S CA -0.693 57.482 58.200 -0.041 0.000 1.080 78 S CB 0.908 64.089 63.200 -0.031 0.000 0.991 78 S HN 0.122 nan 8.310 nan 0.000 0.471 79 L N 3.981 125.071 121.223 -0.223 0.000 2.081 79 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 79 L C 2.522 179.220 176.870 -0.286 0.000 1.080 79 L CA 1.420 56.041 54.840 -0.366 0.000 0.754 79 L CB -0.276 41.446 42.059 -0.562 0.000 0.893 79 L HN 0.729 nan 8.230 nan 0.000 0.433 80 Q N -0.953 118.735 119.800 -0.185 0.000 2.435 80 Q HA -0.057 4.283 4.340 -0.000 0.000 0.207 80 Q C 2.014 177.922 176.000 -0.153 0.000 0.956 80 Q CA 0.613 56.331 55.803 -0.141 0.000 0.917 80 Q CB 0.235 28.926 28.738 -0.078 0.000 0.997 80 Q HN 0.405 nan 8.270 nan 0.000 0.497 81 S N 0.260 115.854 115.700 -0.176 0.000 2.558 81 S HA 0.124 4.594 4.470 -0.000 0.000 0.217 81 S C 0.575 175.007 174.600 -0.279 0.000 0.975 81 S CA -0.087 58.006 58.200 -0.178 0.000 0.912 81 S CB 0.175 63.299 63.200 -0.126 0.000 0.776 81 S HN 0.253 nan 8.310 nan 0.000 0.526 82 L N 3.518 124.472 121.223 -0.449 0.000 2.455 82 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 82 L C -1.852 174.588 176.870 -0.716 0.000 1.174 82 L CA -1.292 53.060 54.840 -0.812 0.000 0.869 82 L CB 0.204 41.386 42.059 -1.460 0.000 1.130 82 L HN -0.046 nan 8.230 nan 0.000 0.474 83 P HA 0.012 nan 4.420 nan 0.000 0.214 83 P C 0.405 177.728 177.300 0.037 0.000 1.807 83 P CA -0.010 62.975 63.100 -0.192 0.000 0.921 83 P CB -0.230 31.402 31.700 -0.113 0.000 1.835 84 W N 0.135 121.423 121.300 -0.019 0.000 2.402 84 W HA 0.005 4.665 4.660 -0.000 0.000 0.286 84 W C 2.612 179.115 176.519 -0.026 0.000 1.221 84 W CA -0.338 56.992 57.345 -0.024 0.000 1.257 84 W CB -0.447 29.004 29.460 -0.015 0.000 1.120 84 W HN 0.110 nan 8.180 nan 0.000 0.551 85 R N 1.320 121.932 120.500 0.188 0.000 2.070 85 R HA -0.215 4.125 4.340 -0.000 0.000 0.233 85 R C 2.242 178.585 176.300 0.071 0.000 1.137 85 R CA 2.082 58.242 56.100 0.100 0.000 0.945 85 R CB -0.600 29.734 30.300 0.057 0.000 0.845 85 R HN 0.164 nan 8.270 nan 0.000 0.430 86 E N 0.451 120.686 120.200 0.057 0.000 2.097 86 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 86 E C 1.754 178.382 176.600 0.047 0.000 1.000 86 E CA 1.439 57.862 56.400 0.038 0.000 0.804 86 E CB -0.099 29.612 29.700 0.019 0.000 0.740 86 E HN 0.424 nan 8.360 nan 0.000 0.454 87 L N -0.120 121.153 121.223 0.084 0.000 2.554 87 L HA 0.111 4.451 4.340 -0.000 0.000 0.226 87 L C 1.237 178.132 176.870 0.042 0.000 1.137 87 L CA 0.385 55.270 54.840 0.074 0.000 0.863 87 L CB -0.055 42.084 42.059 0.134 0.000 0.985 87 L HN 0.379 nan 8.230 nan 0.000 0.451 88 G N 1.022 109.850 108.800 0.045 0.000 2.333 88 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.296 88 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.296 88 G C 0.031 174.916 174.900 -0.026 0.000 1.059 88 G CA 0.016 45.122 45.100 0.011 0.000 1.050 88 G HN 0.092 nan 8.290 nan 0.000 0.508 89 V N 0.789 120.682 119.914 -0.034 0.000 2.470 89 V HA 0.137 4.257 4.120 -0.000 0.000 0.276 89 V C 1.336 177.332 176.094 -0.165 0.000 1.040 89 V CA 0.272 62.479 62.300 -0.155 0.000 1.008 89 V CB 1.205 32.833 31.823 -0.326 0.000 0.990 89 V HN 0.436 nan 8.190 nan 0.000 0.477 90 D N 3.207 123.503 120.400 -0.173 0.000 2.120 90 D HA 0.037 4.677 4.640 -0.000 0.000 0.202 90 D C 0.325 176.511 176.300 -0.189 0.000 0.972 90 D CA 1.251 55.161 54.000 -0.150 0.000 0.837 90 D CB 0.543 41.266 40.800 -0.129 0.000 0.989 90 D HN 0.392 nan 8.370 nan 0.000 0.469 91 V N 1.148 120.911 119.914 -0.252 0.000 2.686 91 V HA 0.269 4.389 4.120 -0.000 0.000 0.306 91 V C -0.285 175.555 176.094 -0.424 0.000 1.065 91 V CA -0.862 61.262 62.300 -0.294 0.000 0.894 91 V CB 2.867 34.545 31.823 -0.241 0.000 1.004 91 V HN -0.257 nan 8.190 nan 0.000 0.424 92 V N 5.604 125.202 119.914 -0.526 0.000 2.370 92 V HA 0.394 4.514 4.120 -0.000 0.000 0.279 92 V C -0.344 175.437 176.094 -0.521 0.000 1.029 92 V CA -0.493 61.400 62.300 -0.678 0.000 0.870 92 V CB 1.404 32.655 31.823 -0.955 0.000 0.984 92 V HN 0.613 nan 8.190 nan 0.000 0.451 93 L N 5.000 125.986 121.223 -0.395 0.000 2.295 93 L HA 0.349 4.689 4.340 -0.000 0.000 0.288 93 L C 0.437 177.193 176.870 -0.191 0.000 1.079 93 L CA 0.459 55.137 54.840 -0.271 0.000 0.830 93 L CB 0.376 42.315 42.059 -0.199 0.000 1.200 93 L HN 0.565 nan 8.230 nan 0.000 0.438 94 D N 2.731 123.020 120.400 -0.186 0.000 2.347 94 D HA 0.126 4.766 4.640 -0.000 0.000 0.235 94 D C -0.291 176.152 176.300 0.238 0.000 1.149 94 D CA -0.195 53.836 54.000 0.052 0.000 0.850 94 D CB 1.150 42.036 40.800 0.144 0.000 1.061 94 D HN 0.565 nan 8.370 nan 0.000 0.487 95 C N 2.972 122.410 119.300 0.230 0.000 2.760 95 C HA 0.068 4.528 4.460 -0.000 0.000 0.293 95 C C 2.192 177.329 174.990 0.244 0.000 1.383 95 C CA -0.144 59.017 59.018 0.238 0.000 1.771 95 C CB -1.231 26.609 27.740 0.167 0.000 2.353 95 C HN 0.735 nan 8.230 nan 0.000 0.578 96 T N -2.058 112.674 114.554 0.297 0.000 2.951 96 T HA 0.113 4.463 4.350 -0.000 0.000 0.268 96 T C 1.913 176.682 174.700 0.115 0.000 1.073 96 T CA 1.591 63.824 62.100 0.222 0.000 1.134 96 T CB -0.310 68.718 68.868 0.267 0.000 0.884 96 T HN 0.946 nan 8.240 nan 0.000 0.479 97 G N -0.075 108.803 108.800 0.129 0.000 2.189 97 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 97 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 97 G C 0.810 175.588 174.900 -0.202 0.000 0.975 97 G CA 0.497 45.534 45.100 -0.106 0.000 0.644 97 G HN 0.632 nan 8.290 nan 0.000 0.537 98 V N -1.258 118.577 119.914 -0.132 0.000 2.911 98 V HA 0.348 4.468 4.120 -0.000 0.000 0.237 98 V C 1.089 176.965 176.094 -0.364 0.000 1.156 98 V CA 0.716 62.836 62.300 -0.301 0.000 1.180 98 V CB -0.108 31.461 31.823 -0.424 0.000 0.932 98 V HN 0.269 nan 8.190 nan 0.000 0.483 99 Y N 0.551 120.846 120.300 -0.008 0.000 2.307 99 Y HA 0.635 5.185 4.550 0.000 0.000 0.324 99 Y C 1.077 177.007 175.900 0.049 0.000 1.238 99 Y CA 0.223 58.240 58.100 -0.138 0.000 1.280 99 Y CB 1.193 39.639 38.460 -0.023 0.000 1.248 99 Y HN 0.089 nan 8.280 nan 0.000 0.508 100 G N -0.247 108.578 108.800 0.041 0.000 4.660 100 G HA2 0.012 3.972 3.960 -0.000 0.000 0.217 100 G HA3 0.012 3.972 3.960 -0.000 0.000 0.217 100 G C -0.474 174.117 174.900 -0.516 0.000 0.646 100 G CA -0.007 44.587 45.100 -0.842 0.000 0.852 100 G HN 0.698 nan 8.290 nan 0.000 0.640 101 S N -0.417 115.283 115.700 -0.000 0.000 2.646 101 S HA 0.522 4.992 4.470 -0.000 0.000 0.276 101 S C 1.342 175.967 174.600 0.042 0.000 1.222 101 S CA 0.043 58.209 58.200 -0.057 0.000 1.014 101 S CB 2.346 65.430 63.200 -0.193 0.000 0.991 101 S HN 0.318 nan 8.310 nan 0.000 0.533 102 R N 0.559 121.085 120.500 0.043 0.000 2.117 102 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 102 R C 1.447 177.819 176.300 0.121 0.000 1.143 102 R CA 2.112 58.279 56.100 0.112 0.000 0.968 102 R CB -0.408 29.927 30.300 0.058 0.000 0.863 102 R HN 0.802 nan 8.270 nan 0.000 0.444 103 E N -1.134 119.079 120.200 0.023 0.000 2.152 103 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 103 E C 1.639 178.284 176.600 0.075 0.000 0.983 103 E CA 1.314 57.716 56.400 0.003 0.000 0.818 103 E CB -0.074 29.575 29.700 -0.084 0.000 0.758 103 E HN 0.595 nan 8.360 nan 0.000 0.467 104 H N -1.084 118.093 119.070 0.177 0.000 2.357 104 H HA -0.007 4.549 4.556 -0.000 0.000 0.301 104 H C 2.135 177.643 175.328 0.301 0.000 1.082 104 H CA 0.861 57.039 56.048 0.217 0.000 1.342 104 H CB -0.038 29.943 29.762 0.365 0.000 1.389 104 H HN 0.272 nan 8.280 nan 0.000 0.511 105 G N 0.712 109.869 108.800 0.595 0.000 2.418 105 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 105 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 105 G C 1.464 176.511 174.900 0.245 0.000 1.158 105 G CA 0.632 45.990 45.100 0.431 0.000 0.771 105 G HN 0.332 nan 8.290 nan 0.000 0.545 106 E N 0.879 121.190 120.200 0.185 0.000 2.150 106 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 106 E C 2.884 179.543 176.600 0.099 0.000 0.985 106 E CA 0.865 57.335 56.400 0.117 0.000 0.814 106 E CB -0.345 29.403 29.700 0.080 0.000 0.752 106 E HN 0.391 nan 8.360 nan 0.000 0.466 107 A N 1.645 124.517 122.820 0.086 0.000 1.877 107 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 107 A C 1.984 179.585 177.584 0.029 0.000 1.186 107 A CA 1.378 53.422 52.037 0.013 0.000 0.620 107 A CB -0.781 18.190 19.000 -0.050 0.000 0.822 107 A HN 0.253 nan 8.150 nan 0.000 0.443 108 H N -0.341 118.793 119.070 0.106 0.000 2.352 108 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 108 H C 2.131 177.575 175.328 0.194 0.000 1.097 108 H CA 1.822 57.992 56.048 0.203 0.000 1.311 108 H CB -0.273 29.585 29.762 0.160 0.000 1.377 108 H HN 0.498 nan 8.280 nan 0.000 0.504 109 I N 0.425 121.133 120.570 0.229 0.000 2.315 109 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 109 I C 2.735 178.922 176.117 0.117 0.000 1.117 109 I CA 0.862 62.247 61.300 0.142 0.000 1.404 109 I CB -0.252 37.800 38.000 0.087 0.000 1.071 109 I HN 0.133 nan 8.210 nan 0.000 0.419 110 A N 0.613 123.488 122.820 0.092 0.000 2.015 110 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 110 A C 2.385 180.001 177.584 0.052 0.000 1.163 110 A CA 1.557 53.627 52.037 0.055 0.000 0.646 110 A CB -0.548 18.471 19.000 0.032 0.000 0.806 110 A HN 0.426 nan 8.150 nan 0.000 0.448 111 A N -2.095 120.773 122.820 0.079 0.000 2.208 111 A HA 0.417 4.737 4.320 -0.000 0.000 0.209 111 A C 1.658 179.319 177.584 0.129 0.000 1.161 111 A CA 1.370 53.432 52.037 0.042 0.000 0.782 111 A CB -0.478 18.478 19.000 -0.074 0.000 0.816 111 A HN 1.688 nan 8.150 nan 0.000 0.477 112 G N -2.681 106.229 108.800 0.184 0.000 2.227 112 G HA2 0.241 4.201 3.960 -0.000 0.000 0.168 112 G HA3 0.241 4.201 3.960 -0.000 0.000 0.168 112 G C 0.310 175.312 174.900 0.170 0.000 1.006 112 G CA -0.001 45.200 45.100 0.169 0.000 0.684 112 G HN 1.323 nan 8.290 nan 0.000 0.489 113 A N 0.401 123.338 122.820 0.195 0.000 2.371 113 A HA 0.724 5.044 4.320 -0.000 0.000 0.257 113 A C 1.254 178.824 177.584 -0.024 0.000 1.089 113 A CA 0.680 52.711 52.037 -0.010 0.000 0.794 113 A CB 0.507 19.404 19.000 -0.171 0.000 1.029 113 A HN 0.259 nan 8.150 nan 0.000 0.488 114 K N 0.464 120.821 120.400 -0.073 0.000 2.116 114 K HA 0.015 4.335 4.320 -0.000 0.000 0.203 114 K C 0.019 176.583 176.600 -0.060 0.000 1.052 114 K CA 1.091 57.347 56.287 -0.052 0.000 0.952 114 K CB -0.007 32.458 32.500 -0.059 0.000 0.729 114 K HN 0.646 nan 8.250 nan 0.000 0.446 115 K N 0.454 120.789 120.400 -0.108 0.000 2.536 115 K HA 0.413 4.733 4.320 -0.000 0.000 0.269 115 K C -1.346 175.133 176.600 -0.202 0.000 0.965 115 K CA -0.717 55.501 56.287 -0.116 0.000 0.860 115 K CB 2.897 35.337 32.500 -0.100 0.000 1.423 115 K HN -0.273 nan 8.250 nan 0.000 0.438 116 V N 2.084 121.868 119.914 -0.218 0.000 2.604 116 V HA 0.417 4.537 4.120 -0.000 0.000 0.305 116 V C -1.186 174.682 176.094 -0.375 0.000 1.043 116 V CA -0.942 61.130 62.300 -0.380 0.000 0.888 116 V CB 1.798 33.374 31.823 -0.411 0.000 0.995 116 V HN 0.563 nan 8.190 nan 0.000 0.429 117 L N 4.985 125.955 121.223 -0.421 0.000 2.333 117 L HA 0.663 5.003 4.340 -0.000 0.000 0.280 117 L C -1.032 175.636 176.870 -0.337 0.000 1.004 117 L CA 0.015 54.675 54.840 -0.300 0.000 0.820 117 L CB 1.246 43.179 42.059 -0.211 0.000 1.247 117 L HN 0.469 nan 8.230 nan 0.000 0.416 118 F N 2.543 122.463 119.950 -0.050 0.000 2.404 118 F HA 0.242 4.769 4.527 0.000 0.000 0.345 118 F C 1.500 177.306 175.800 0.010 0.000 1.110 118 F CA -0.069 57.908 58.000 -0.038 0.000 1.130 118 F CB 1.718 40.622 39.000 -0.161 0.000 1.129 118 F HN 0.676 nan 8.300 nan 0.000 0.500 119 S N 1.851 117.765 115.700 0.358 0.000 2.851 119 S HA 0.091 4.561 4.470 -0.000 0.000 0.227 119 S C -0.308 174.646 174.600 0.590 0.000 0.958 119 S CA 0.164 58.632 58.200 0.447 0.000 0.990 119 S CB -1.348 62.105 63.200 0.420 0.000 0.790 119 S HN 0.853 nan 8.310 nan 0.000 0.509 120 H N -3.951 115.328 119.070 0.348 0.000 2.902 120 H HA 0.570 5.126 4.556 -0.000 0.000 0.297 120 H C -3.143 172.284 175.328 0.165 0.000 1.406 120 H CA -1.694 54.470 56.048 0.194 0.000 1.134 120 H CB -0.187 29.630 29.762 0.093 0.000 1.833 120 H HN -0.168 nan 8.280 nan 0.000 0.527 121 P HA -0.093 nan 4.420 nan 0.000 0.197 121 P C 0.225 177.487 177.300 -0.063 0.000 1.076 121 P CA 1.484 64.608 63.100 0.041 0.000 0.876 121 P CB -0.496 31.256 31.700 0.088 0.000 0.705 122 S N 1.061 116.719 115.700 -0.070 0.000 2.587 122 S HA -0.098 4.372 4.470 -0.000 0.000 0.257 122 S C 0.835 175.426 174.600 -0.014 0.000 1.397 122 S CA 0.042 58.228 58.200 -0.024 0.000 0.983 122 S CB -0.821 62.363 63.200 -0.026 0.000 0.885 122 S HN 0.377 nan 8.310 nan 0.000 0.556 123 N N 1.662 120.359 118.700 -0.004 0.000 3.111 123 N HA 0.152 4.892 4.740 -0.000 0.000 0.302 123 N C 0.215 175.719 175.510 -0.010 0.000 1.317 123 N CA -0.179 52.869 53.050 -0.004 0.000 1.151 123 N CB -1.459 37.029 38.487 0.002 0.000 1.456 123 N HN 0.744 nan 8.380 nan 0.000 0.547 124 L N -1.448 119.781 121.223 0.008 0.000 0.611 124 L HA -0.277 4.063 4.340 -0.000 0.000 0.356 124 L C 0.547 177.402 176.870 -0.026 0.000 1.007 124 L CA 0.459 55.314 54.840 0.025 0.000 1.222 124 L CB -0.359 41.735 42.059 0.058 0.000 0.016 124 L HN 0.220 nan 8.230 nan 0.000 0.101 125 D N 0.321 120.700 120.400 -0.036 0.000 2.219 125 D HA 0.215 4.855 4.640 -0.000 0.000 0.205 125 D C 0.647 176.743 176.300 -0.339 0.000 0.970 125 D CA 1.851 55.775 54.000 -0.127 0.000 0.851 125 D CB 0.150 40.919 40.800 -0.051 0.000 0.943 125 D HN 0.653 nan 8.370 nan 0.000 0.488 126 A N -1.038 121.633 122.820 -0.248 0.000 2.594 126 A HA 0.525 4.845 4.320 -0.000 0.000 0.296 126 A C -1.036 176.483 177.584 -0.108 0.000 1.056 126 A CA -0.635 51.238 52.037 -0.273 0.000 0.693 126 A CB 1.407 20.151 19.000 -0.426 0.000 1.278 126 A HN -0.113 nan 8.150 nan 0.000 0.408 127 T N 1.530 116.037 114.554 -0.078 0.000 2.809 127 T HA 0.549 4.899 4.350 -0.000 0.000 0.284 127 T C -0.734 174.007 174.700 0.069 0.000 0.992 127 T CA -0.299 61.813 62.100 0.019 0.000 0.957 127 T CB 1.145 70.044 68.868 0.052 0.000 0.942 127 T HN 0.676 nan 8.240 nan 0.000 0.439 128 V N 4.327 124.302 119.914 0.102 0.000 2.370 128 V HA 0.372 4.492 4.120 -0.000 0.000 0.283 128 V C -0.007 176.200 176.094 0.189 0.000 1.023 128 V CA -0.714 61.667 62.300 0.135 0.000 0.857 128 V CB 1.676 33.559 31.823 0.101 0.000 0.985 128 V HN 0.675 nan 8.190 nan 0.000 0.443 129 V N 6.057 126.117 119.914 0.243 0.000 2.277 129 V HA 0.240 4.360 4.120 -0.000 0.000 0.269 129 V C -0.258 175.932 176.094 0.161 0.000 1.036 129 V CA -0.672 61.719 62.300 0.151 0.000 0.821 129 V CB 0.512 32.302 31.823 -0.054 0.000 1.052 129 V HN 0.766 nan 8.190 nan 0.000 0.462 130 Y N 4.104 124.437 120.300 0.055 0.000 2.717 130 Y HA 0.372 4.922 4.550 -0.000 0.000 0.330 130 Y C 1.407 177.354 175.900 0.078 0.000 1.217 130 Y CA 1.946 60.069 58.100 0.038 0.000 1.506 130 Y CB 0.765 39.215 38.460 -0.016 0.000 1.268 130 Y HN 0.838 nan 8.280 nan 0.000 0.561 131 G N 2.479 111.100 108.800 -0.298 0.000 2.279 131 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.223 131 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.223 131 G C 0.446 175.334 174.900 -0.019 0.000 1.015 131 G CA 0.308 45.359 45.100 -0.081 0.000 0.621 131 G HN 0.674 nan 8.290 nan 0.000 0.506 132 V N 1.071 121.034 119.914 0.082 0.000 2.854 132 V HA 0.225 4.345 4.120 -0.000 0.000 0.236 132 V C 1.527 177.694 176.094 0.122 0.000 1.157 132 V CA 1.776 64.193 62.300 0.194 0.000 1.187 132 V CB 0.223 32.218 31.823 0.286 0.000 0.949 132 V HN 0.678 nan 8.190 nan 0.000 0.488 133 N N 0.456 119.218 118.700 0.103 0.000 2.240 133 N HA -0.027 4.713 4.740 -0.000 0.000 0.240 133 N C 1.442 176.936 175.510 -0.027 0.000 1.277 133 N CA 0.083 53.159 53.050 0.043 0.000 0.873 133 N CB -0.076 38.439 38.487 0.047 0.000 1.222 133 N HN 0.505 nan 8.380 nan 0.000 0.507 134 Q N 0.601 120.334 119.800 -0.113 0.000 2.234 134 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 134 Q C -0.147 175.811 176.000 -0.071 0.000 0.980 134 Q CA 1.413 57.151 55.803 -0.108 0.000 0.869 134 Q CB -0.458 28.129 28.738 -0.251 0.000 0.912 134 Q HN 0.211 nan 8.270 nan 0.000 0.436 135 D N 0.921 121.268 120.400 -0.090 0.000 2.363 135 D HA -0.057 4.583 4.640 -0.000 0.000 0.220 135 D C 1.473 177.756 176.300 -0.028 0.000 0.994 135 D CA 0.371 54.335 54.000 -0.060 0.000 0.890 135 D CB 0.179 40.935 40.800 -0.074 0.000 0.906 135 D HN 0.350 nan 8.370 nan 0.000 0.530 136 Q N 0.085 119.877 119.800 -0.013 0.000 2.472 136 Q HA 0.050 4.390 4.340 -0.000 0.000 0.208 136 Q C 0.950 177.017 176.000 0.111 0.000 0.958 136 Q CA 0.122 55.939 55.803 0.023 0.000 0.932 136 Q CB 0.414 29.148 28.738 -0.007 0.000 1.007 136 Q HN 0.376 nan 8.270 nan 0.000 0.508 137 L N 1.849 123.131 121.223 0.099 0.000 2.439 137 L HA 0.086 4.426 4.340 -0.000 0.000 0.269 137 L C 0.497 177.359 176.870 -0.013 0.000 1.179 137 L CA 0.239 55.190 54.840 0.185 0.000 0.828 137 L CB 0.340 42.473 42.059 0.124 0.000 1.106 137 L HN -0.134 nan 8.230 nan 0.000 0.467 138 R N 1.163 121.512 120.500 -0.250 0.000 2.771 138 R HA 0.404 4.744 4.340 -0.000 0.000 0.274 138 R C 0.483 176.602 176.300 -0.302 0.000 0.987 138 R CA -0.366 55.511 56.100 -0.372 0.000 0.908 138 R CB 1.480 31.398 30.300 -0.636 0.000 1.213 138 R HN 0.673 nan 8.270 nan 0.000 0.468 139 A N 1.480 124.189 122.820 -0.186 0.000 1.997 139 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 139 A C 1.341 178.858 177.584 -0.111 0.000 1.172 139 A CA 2.119 54.085 52.037 -0.118 0.000 0.645 139 A CB -0.346 18.601 19.000 -0.088 0.000 0.813 139 A HN 0.722 nan 8.150 nan 0.000 0.454 140 E N 0.262 120.362 120.200 -0.166 0.000 2.489 140 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 140 E C -0.410 176.187 176.600 -0.004 0.000 1.057 140 E CA -0.073 56.273 56.400 -0.089 0.000 0.866 140 E CB -0.714 28.941 29.700 -0.077 0.000 0.916 140 E HN 0.812 nan 8.360 nan 0.000 0.500 141 H N 1.252 120.309 119.070 -0.021 0.000 3.015 141 H HA 0.244 4.800 4.556 -0.000 0.000 0.268 141 H C 0.711 176.026 175.328 -0.022 0.000 1.113 141 H CA -0.339 55.698 56.048 -0.018 0.000 1.479 141 H CB 0.771 30.520 29.762 -0.021 0.000 1.493 141 H HN 0.039 nan 8.280 nan 0.000 0.486 142 R N 2.676 123.239 120.500 0.105 0.000 2.195 142 R HA 0.224 4.564 4.340 -0.000 0.000 0.197 142 R C -0.038 176.270 176.300 0.014 0.000 0.990 142 R CA 0.501 56.624 56.100 0.039 0.000 1.048 142 R CB 0.786 31.105 30.300 0.031 0.000 0.997 142 R HN 0.453 nan 8.270 nan 0.000 0.502 143 I N 1.511 122.104 120.570 0.039 0.000 2.420 143 I HA 0.279 4.449 4.170 -0.000 0.000 0.282 143 I C -1.056 175.095 176.117 0.056 0.000 1.019 143 I CA -0.744 60.584 61.300 0.047 0.000 1.130 143 I CB 2.045 40.118 38.000 0.122 0.000 1.262 143 I HN -0.236 nan 8.210 nan 0.000 0.454 144 V N 4.197 124.127 119.914 0.026 0.000 2.680 144 V HA 0.477 4.597 4.120 -0.000 0.000 0.309 144 V C -0.043 176.107 176.094 0.093 0.000 1.052 144 V CA -0.590 61.726 62.300 0.026 0.000 0.908 144 V CB 2.208 34.024 31.823 -0.012 0.000 1.001 144 V HN 0.726 nan 8.190 nan 0.000 0.431 145 S N 2.276 118.032 115.700 0.093 0.000 2.565 145 S HA 0.381 4.851 4.470 -0.000 0.000 0.290 145 S C 0.388 175.045 174.600 0.096 0.000 1.150 145 S CA -0.487 57.784 58.200 0.118 0.000 1.058 145 S CB 1.121 64.368 63.200 0.078 0.000 1.032 145 S HN 0.764 nan 8.310 nan 0.000 0.510 146 N N 2.265 121.041 118.700 0.127 0.000 2.276 146 N HA 0.417 5.157 4.740 -0.000 0.000 0.212 146 N C 0.659 176.335 175.510 0.276 0.000 1.127 146 N CA 0.742 53.866 53.050 0.124 0.000 0.834 146 N CB -0.067 38.391 38.487 -0.048 0.000 1.014 146 N HN 0.924 nan 8.380 nan 0.000 0.491 147 A N -0.563 122.397 122.820 0.234 0.000 5.471 147 A HA -0.194 4.126 4.320 -0.000 0.000 0.292 147 A C 0.288 178.033 177.584 0.268 0.000 2.024 147 A CA 0.963 53.131 52.037 0.218 0.000 0.716 147 A CB -2.056 17.053 19.000 0.182 0.000 1.221 147 A HN 0.937 nan 8.150 nan 0.000 0.364 148 S N -2.443 113.340 115.700 0.140 0.000 2.656 148 S HA 0.845 5.314 4.470 -0.000 0.000 0.273 148 S C 0.717 175.098 174.600 -0.365 0.000 1.168 148 S CA 0.453 58.485 58.200 -0.281 0.000 0.817 148 S CB 1.112 64.227 63.200 -0.141 0.000 1.146 148 S HN 2.414 nan 8.310 nan 0.000 0.475 149 A N 1.084 123.522 122.820 -0.637 0.000 1.930 149 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 149 A C 2.179 179.738 177.584 -0.040 0.000 1.175 149 A CA 2.295 54.183 52.037 -0.248 0.000 0.627 149 A CB -1.743 17.144 19.000 -0.188 0.000 0.815 149 A HN 1.346 nan 8.150 nan 0.000 0.443 150 T N -2.442 112.082 114.554 -0.050 0.000 2.942 150 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 150 T C 1.864 176.551 174.700 -0.022 0.000 1.062 150 T CA 1.808 63.895 62.100 -0.020 0.000 1.139 150 T CB -1.062 67.800 68.868 -0.010 0.000 0.883 150 T HN 0.561 nan 8.240 nan 0.000 0.468 151 T N 0.938 115.481 114.554 -0.018 0.000 2.857 151 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 151 T C 1.987 176.663 174.700 -0.041 0.000 1.048 151 T CA 0.827 62.907 62.100 -0.033 0.000 1.139 151 T CB -0.629 68.228 68.868 -0.019 0.000 0.874 151 T HN 0.310 nan 8.240 nan 0.000 0.455 152 N N 1.261 119.981 118.700 0.035 0.000 2.272 152 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 152 N C 2.093 177.624 175.510 0.034 0.000 1.014 152 N CA 1.425 54.514 53.050 0.065 0.000 0.870 152 N CB -0.209 38.395 38.487 0.195 0.000 0.975 152 N HN 0.514 nan 8.380 nan 0.000 0.433 153 S N 0.430 116.143 115.700 0.022 0.000 2.406 153 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 153 S C 1.736 176.313 174.600 -0.038 0.000 1.030 153 S CA 0.214 58.418 58.200 0.007 0.000 0.958 153 S CB 0.131 63.335 63.200 0.006 0.000 0.811 153 S HN 0.146 nan 8.310 nan 0.000 0.489 154 I N 0.862 121.400 120.570 -0.054 0.000 3.462 154 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 154 I C 1.687 177.764 176.117 -0.066 0.000 1.236 154 I CA 0.287 61.550 61.300 -0.062 0.000 1.418 154 I CB -0.146 37.823 38.000 -0.051 0.000 1.102 154 I HN 0.306 nan 8.210 nan 0.000 0.441 155 I N 1.560 122.071 120.570 -0.099 0.000 2.226 155 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 155 I C -0.493 175.591 176.117 -0.055 0.000 1.100 155 I CA 1.402 62.637 61.300 -0.109 0.000 1.374 155 I CB -1.475 36.246 38.000 -0.465 0.000 1.057 155 I HN 0.181 nan 8.210 nan 0.000 0.413 156 P HA -0.117 nan 4.420 nan 0.000 0.217 156 P C 1.946 179.087 177.300 -0.266 0.000 1.150 156 P CA 1.177 64.142 63.100 -0.225 0.000 0.832 156 P CB 0.055 31.576 31.700 -0.298 0.000 0.787 157 V N -0.459 119.350 119.914 -0.175 0.000 2.307 157 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 157 V C 2.351 178.396 176.094 -0.083 0.000 1.045 157 V CA 1.596 63.815 62.300 -0.136 0.000 1.024 157 V CB -1.109 30.661 31.823 -0.088 0.000 0.651 157 V HN 0.024 nan 8.190 nan 0.000 0.449 158 I N -0.032 120.510 120.570 -0.047 0.000 2.151 158 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 158 I C 2.634 178.697 176.117 -0.091 0.000 1.080 158 I CA 2.029 63.298 61.300 -0.053 0.000 1.339 158 I CB -0.444 37.517 38.000 -0.066 0.000 1.039 158 I HN 0.275 nan 8.210 nan 0.000 0.409 159 K N 1.034 121.429 120.400 -0.008 0.000 2.074 159 K HA -0.220 4.099 4.320 -0.000 0.000 0.209 159 K C 2.142 178.740 176.600 -0.002 0.000 1.048 159 K CA 1.673 57.997 56.287 0.062 0.000 0.926 159 K CB -0.146 32.532 32.500 0.296 0.000 0.713 159 K HN 0.297 nan 8.250 nan 0.000 0.444 160 L N 0.651 121.835 121.223 -0.066 0.000 2.109 160 L HA -0.126 4.213 4.340 -0.000 0.000 0.207 160 L C 2.301 179.099 176.870 -0.121 0.000 1.086 160 L CA 0.672 55.458 54.840 -0.089 0.000 0.760 160 L CB -0.155 41.812 42.059 -0.153 0.000 0.910 160 L HN 0.178 nan 8.230 nan 0.000 0.437 161 L N -0.752 120.426 121.223 -0.076 0.000 2.156 161 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 161 L C 2.119 178.959 176.870 -0.050 0.000 1.095 161 L CA 0.955 55.773 54.840 -0.035 0.000 0.770 161 L CB -0.459 41.653 42.059 0.089 0.000 0.914 161 L HN 0.241 nan 8.230 nan 0.000 0.439 162 D N 0.208 120.593 120.400 -0.025 0.000 2.097 162 D HA -0.210 4.429 4.640 -0.000 0.000 0.197 162 D C 1.739 178.030 176.300 -0.014 0.000 0.984 162 D CA 1.266 55.281 54.000 0.026 0.000 0.826 162 D CB 0.108 40.945 40.800 0.062 0.000 0.973 162 D HN 0.148 nan 8.370 nan 0.000 0.460 163 D N -0.311 120.060 120.400 -0.048 0.000 2.149 163 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 163 D C 1.815 178.035 176.300 -0.134 0.000 0.990 163 D CA 1.348 55.318 54.000 -0.050 0.000 0.839 163 D CB -0.257 40.532 40.800 -0.019 0.000 0.948 163 D HN 0.345 nan 8.370 nan 0.000 0.460 164 A N -0.746 121.883 122.820 -0.317 0.000 1.911 164 A HA -0.015 4.304 4.320 -0.000 0.000 0.212 164 A C 1.416 178.727 177.584 -0.454 0.000 1.189 164 A CA 0.625 52.314 52.037 -0.580 0.000 0.639 164 A CB -0.308 17.982 19.000 -1.183 0.000 0.839 164 A HN 0.321 nan 8.150 nan 0.000 0.449 165 Y N -1.238 119.074 120.300 0.021 0.000 2.432 165 Y HA 0.416 4.966 4.550 -0.000 0.000 0.252 165 Y C 1.231 177.154 175.900 0.040 0.000 1.097 165 Y CA -0.193 57.919 58.100 0.021 0.000 1.250 165 Y CB 0.421 38.883 38.460 0.003 0.000 1.245 165 Y HN 0.359 nan 8.280 nan 0.000 0.522 166 G N 2.692 111.578 108.800 0.144 0.000 2.920 166 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.210 166 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.210 166 G C -0.534 174.456 174.900 0.149 0.000 0.806 166 G CA -0.453 44.728 45.100 0.136 0.000 0.853 166 G HN 0.321 nan 8.290 nan 0.000 0.333 167 I N 1.244 121.910 120.570 0.161 0.000 2.529 167 I HA 0.209 4.378 4.170 -0.000 0.000 0.284 167 I C 1.407 177.585 176.117 0.103 0.000 1.082 167 I CA 0.205 61.547 61.300 0.071 0.000 1.406 167 I CB 1.453 39.399 38.000 -0.091 0.000 1.405 167 I HN 0.788 nan 8.210 nan 0.000 0.548 168 E N 3.367 123.573 120.200 0.009 0.000 2.244 168 E HA 0.148 4.498 4.350 -0.000 0.000 0.196 168 E C -0.122 176.446 176.600 -0.054 0.000 0.939 168 E CA 0.301 56.717 56.400 0.026 0.000 0.884 168 E CB 0.600 30.303 29.700 0.006 0.000 0.850 168 E HN 0.575 nan 8.360 nan 0.000 0.481 169 S N -1.567 114.014 115.700 -0.198 0.000 2.552 169 S HA 0.716 5.186 4.470 -0.000 0.000 0.272 169 S C -1.037 173.221 174.600 -0.570 0.000 1.150 169 S CA -0.415 57.592 58.200 -0.322 0.000 0.849 169 S CB 1.744 64.819 63.200 -0.209 0.000 1.113 169 S HN 0.328 nan 8.310 nan 0.000 0.458 170 G N 0.426 108.630 108.800 -0.992 0.000 2.718 170 G HA2 0.673 4.633 3.960 -0.000 0.000 0.295 170 G HA3 0.673 4.633 3.960 -0.000 0.000 0.295 170 G C -1.508 172.744 174.900 -1.079 0.000 1.421 170 G CA -0.359 43.933 45.100 -1.347 0.000 0.902 170 G HN 0.625 nan 8.290 nan 0.000 0.501 171 T N -0.587 113.625 114.554 -0.570 0.000 2.952 171 T HA 0.632 4.982 4.350 -0.000 0.000 0.305 171 T C -1.569 173.070 174.700 -0.103 0.000 1.064 171 T CA -0.433 61.514 62.100 -0.255 0.000 1.008 171 T CB 1.760 70.520 68.868 -0.179 0.000 1.078 171 T HN 1.121 nan 8.240 nan 0.000 0.459 172 V N 4.051 123.967 119.914 0.003 0.000 2.841 172 V HA 0.827 4.947 4.120 -0.000 0.000 0.310 172 V C -0.895 175.195 176.094 -0.007 0.000 1.090 172 V CA -0.227 62.087 62.300 0.023 0.000 0.930 172 V CB 2.519 34.411 31.823 0.115 0.000 1.014 172 V HN 1.017 nan 8.190 nan 0.000 0.425 173 T N 4.131 118.658 114.554 -0.045 0.000 2.824 173 T HA 0.487 4.837 4.350 -0.000 0.000 0.282 173 T C -0.423 174.213 174.700 -0.106 0.000 0.993 173 T CA -0.317 61.748 62.100 -0.059 0.000 0.967 173 T CB 1.447 70.277 68.868 -0.062 0.000 0.960 173 T HN 0.763 nan 8.240 nan 0.000 0.441 174 T N 3.546 118.020 114.554 -0.132 0.000 2.767 174 T HA 0.469 4.819 4.350 -0.000 0.000 0.288 174 T C 0.349 174.901 174.700 -0.247 0.000 0.963 174 T CA -0.484 61.453 62.100 -0.271 0.000 1.019 174 T CB 0.282 68.862 68.868 -0.480 0.000 0.923 174 T HN 0.445 nan 8.240 nan 0.000 0.468 175 I N 4.751 125.190 120.570 -0.219 0.000 2.313 175 I HA 0.181 4.351 4.170 -0.000 0.000 0.286 175 I C 0.563 176.626 176.117 -0.090 0.000 1.091 175 I CA -0.680 60.552 61.300 -0.113 0.000 1.216 175 I CB 0.043 38.000 38.000 -0.071 0.000 1.434 175 I HN 0.504 nan 8.210 nan 0.000 0.487 176 H N 3.960 123.040 119.070 0.016 0.000 2.652 176 H HA 0.195 4.751 4.556 -0.000 0.000 0.349 176 H C 0.605 175.958 175.328 0.042 0.000 1.099 176 H CA -0.136 55.930 56.048 0.030 0.000 1.417 176 H CB 1.334 31.104 29.762 0.014 0.000 1.457 176 H HN 0.545 nan 8.280 nan 0.000 0.568 177 S N 1.544 117.361 115.700 0.195 0.000 2.626 177 S HA 0.369 4.838 4.470 -0.000 0.000 0.257 177 S C 0.519 175.167 174.600 0.081 0.000 1.288 177 S CA -0.701 57.578 58.200 0.132 0.000 0.980 177 S CB 0.593 63.875 63.200 0.137 0.000 0.975 177 S HN 0.782 nan 8.310 nan 0.000 0.577 178 A N 0.631 123.458 122.820 0.012 0.000 2.565 178 A HA 0.313 4.632 4.320 -0.000 0.000 0.237 178 A C 0.179 177.669 177.584 -0.157 0.000 1.053 178 A CA 0.209 52.193 52.037 -0.089 0.000 0.755 178 A CB -0.776 18.135 19.000 -0.149 0.000 0.980 178 A HN 0.753 nan 8.150 nan 0.000 0.506 179 M N 2.644 122.141 119.600 -0.173 0.000 2.101 179 M HA 0.262 4.742 4.480 -0.000 0.000 0.340 179 M C 0.201 176.392 176.300 -0.181 0.000 1.057 179 M CA -0.318 54.898 55.300 -0.141 0.000 0.984 179 M CB 1.299 33.804 32.600 -0.158 0.000 1.560 179 M HN 0.901 nan 8.290 nan 0.000 0.435 180 H N 0.508 119.557 119.070 -0.034 0.000 2.389 180 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 180 H C 1.199 176.504 175.328 -0.038 0.000 1.081 180 H CA 1.874 57.908 56.048 -0.023 0.000 1.345 180 H CB -0.041 29.720 29.762 -0.001 0.000 1.393 180 H HN 0.698 nan 8.280 nan 0.000 0.520 181 D N -0.039 120.390 120.400 0.050 0.000 2.324 181 D HA -0.070 4.570 4.640 -0.000 0.000 0.235 181 D C 0.993 177.258 176.300 -0.059 0.000 1.095 181 D CA 0.239 54.232 54.000 -0.011 0.000 0.871 181 D CB 0.016 40.798 40.800 -0.030 0.000 0.906 181 D HN 0.275 nan 8.370 nan 0.000 0.522 182 Q N -0.242 119.508 119.800 -0.084 0.000 2.194 182 Q HA 0.109 4.449 4.340 -0.000 0.000 0.214 182 Q C 0.089 176.010 176.000 -0.132 0.000 0.838 182 Q CA -0.024 55.706 55.803 -0.122 0.000 0.972 182 Q CB 0.656 29.313 28.738 -0.135 0.000 1.131 182 Q HN 0.372 nan 8.270 nan 0.000 0.498 183 Q N 1.165 120.911 119.800 -0.091 0.000 2.373 183 Q HA 0.254 4.594 4.340 -0.000 0.000 0.255 183 Q C 0.244 176.199 176.000 -0.074 0.000 0.980 183 Q CA -0.122 55.635 55.803 -0.077 0.000 0.882 183 Q CB 1.342 30.056 28.738 -0.039 0.000 1.249 183 Q HN 0.032 nan 8.270 nan 0.000 0.438 184 V N -0.755 119.120 119.914 -0.065 0.000 2.735 184 V HA 0.447 4.567 4.120 -0.000 0.000 0.310 184 V C 0.312 176.409 176.094 0.005 0.000 1.061 184 V CA -0.655 61.632 62.300 -0.021 0.000 0.913 184 V CB 1.391 33.192 31.823 -0.036 0.000 1.005 184 V HN 0.665 nan 8.190 nan 0.000 0.428 185 I N 1.242 121.831 120.570 0.033 0.000 2.729 185 I HA 0.170 4.340 4.170 -0.000 0.000 0.256 185 I C 1.835 177.970 176.117 0.030 0.000 1.115 185 I CA 0.903 62.218 61.300 0.026 0.000 1.446 185 I CB -0.296 37.721 38.000 0.028 0.000 1.176 185 I HN 0.632 nan 8.210 nan 0.000 0.446 186 D N 0.685 121.117 120.400 0.053 0.000 2.144 186 D HA -0.024 4.616 4.640 -0.000 0.000 0.199 186 D C 1.780 178.115 176.300 0.058 0.000 0.984 186 D CA 1.835 55.872 54.000 0.062 0.000 0.834 186 D CB 0.113 40.962 40.800 0.082 0.000 0.955 186 D HN 0.357 nan 8.370 nan 0.000 0.465 187 A N -2.769 120.071 122.820 0.033 0.000 3.447 187 A HA -0.188 4.132 4.320 -0.000 0.000 0.209 187 A C 0.184 177.656 177.584 -0.186 0.000 0.759 187 A CA 0.157 52.154 52.037 -0.066 0.000 2.053 187 A CB -1.432 17.537 19.000 -0.051 0.000 0.714 187 A HN 0.263 nan 8.150 nan 0.000 0.635 191 P HA -0.119 nan 4.420 nan 0.000 0.219 191 P C 0.359 177.746 177.300 0.145 0.000 1.146 191 P CA 0.973 64.061 63.100 -0.019 0.000 0.808 191 P CB 0.306 31.930 31.700 -0.127 0.000 0.779 192 D N 0.046 120.702 120.400 0.426 0.000 2.411 192 D HA 0.097 4.737 4.640 -0.000 0.000 0.225 192 D C 1.299 177.703 176.300 0.174 0.000 1.156 192 D CA -0.290 53.869 54.000 0.265 0.000 0.874 192 D CB 0.172 41.100 40.800 0.214 0.000 1.034 192 D HN -0.063 nan 8.370 nan 0.000 0.502 193 L N 3.264 124.555 121.223 0.113 0.000 2.353 193 L HA -0.109 4.231 4.340 -0.000 0.000 0.220 193 L C 2.287 179.171 176.870 0.023 0.000 1.133 193 L CA 0.733 55.617 54.840 0.075 0.000 0.798 193 L CB -0.105 41.995 42.059 0.069 0.000 0.922 193 L HN 0.289 nan 8.230 nan 0.000 0.445 194 R N -0.209 120.297 120.500 0.009 0.000 2.148 194 R HA -0.098 4.242 4.340 -0.000 0.000 0.227 194 R C 2.147 178.414 176.300 -0.055 0.000 1.103 194 R CA 0.867 56.956 56.100 -0.019 0.000 0.983 194 R CB -0.229 30.062 30.300 -0.016 0.000 0.874 194 R HN 0.312 nan 8.270 nan 0.000 0.451 195 R N 0.075 120.522 120.500 -0.089 0.000 2.276 195 R HA -0.027 4.313 4.340 -0.000 0.000 0.203 195 R C 1.810 178.030 176.300 -0.133 0.000 1.017 195 R CA 1.425 57.424 56.100 -0.168 0.000 1.010 195 R CB 0.072 30.145 30.300 -0.379 0.000 0.900 195 R HN 0.324 nan 8.270 nan 0.000 0.469 196 T N -1.629 112.875 114.554 -0.083 0.000 3.081 196 T HA 0.121 4.471 4.350 -0.000 0.000 0.255 196 T C 0.796 175.447 174.700 -0.083 0.000 1.113 196 T CA -0.212 61.837 62.100 -0.085 0.000 1.082 196 T CB 0.205 69.012 68.868 -0.102 0.000 0.939 196 T HN -0.139 nan 8.240 nan 0.000 0.506 197 R N 1.990 122.450 120.500 -0.068 0.000 2.539 197 R HA 0.662 5.002 4.340 -0.000 0.000 0.275 197 R C 0.239 176.507 176.300 -0.054 0.000 1.077 197 R CA -0.378 55.689 56.100 -0.056 0.000 1.097 197 R CB -0.132 30.143 30.300 -0.042 0.000 1.018 197 R HN 0.360 nan 8.270 nan 0.000 0.483 198 A N 1.549 124.341 122.820 -0.046 0.000 2.524 198 A HA 0.343 4.663 4.320 -0.000 0.000 0.250 198 A C 1.125 178.686 177.584 -0.038 0.000 1.078 198 A CA 0.461 52.473 52.037 -0.042 0.000 0.761 198 A CB 0.148 19.128 19.000 -0.034 0.000 1.012 198 A HN 0.837 nan 8.150 nan 0.000 0.500 199 A N 2.246 125.041 122.820 -0.042 0.000 2.081 199 A HA 0.128 4.448 4.320 -0.000 0.000 0.214 199 A C 2.192 179.758 177.584 -0.030 0.000 1.158 199 A CA 1.396 53.409 52.037 -0.041 0.000 0.724 199 A CB -0.307 18.660 19.000 -0.055 0.000 0.826 199 A HN 0.728 nan 8.150 nan 0.000 0.463 200 S N -0.197 115.487 115.700 -0.028 0.000 2.423 200 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 200 S C 1.760 176.352 174.600 -0.014 0.000 1.014 200 S CA 1.391 59.579 58.200 -0.020 0.000 0.965 200 S CB -0.105 63.083 63.200 -0.019 0.000 0.785 200 S HN 0.641 nan 8.310 nan 0.000 0.495 201 Q N 0.424 120.215 119.800 -0.015 0.000 2.392 201 Q HA 0.347 4.687 4.340 -0.000 0.000 0.203 201 Q C -0.056 175.940 176.000 -0.008 0.000 0.917 201 Q CA 0.120 55.916 55.803 -0.011 0.000 0.939 201 Q CB 0.692 29.423 28.738 -0.012 0.000 1.063 201 Q HN 0.169 nan 8.270 nan 0.000 0.516 202 S N -0.688 115.007 115.700 -0.009 0.000 2.569 202 S HA 0.546 5.016 4.470 -0.000 0.000 0.280 202 S C -0.616 173.983 174.600 -0.002 0.000 1.111 202 S CA -0.777 57.419 58.200 -0.006 0.000 0.887 202 S CB 1.386 64.579 63.200 -0.010 0.000 1.095 202 S HN 0.105 nan 8.310 nan 0.000 0.476 203 I N 2.488 123.059 120.570 0.002 0.000 2.416 203 I HA 0.305 4.475 4.170 -0.000 0.000 0.288 203 I C -0.626 175.494 176.117 0.004 0.000 1.051 203 I CA 0.199 61.504 61.300 0.007 0.000 1.375 203 I CB 0.264 38.269 38.000 0.009 0.000 1.407 203 I HN 0.379 nan 8.210 nan 0.000 0.516 204 I N 8.513 129.087 120.570 0.006 0.000 2.418 204 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 204 I C -2.417 173.706 176.117 0.010 0.000 1.008 204 I CA -2.179 59.121 61.300 0.000 0.000 1.104 204 I CB 1.942 39.933 38.000 -0.014 0.000 1.264 204 I HN 0.213 nan 8.210 nan 0.000 0.438 205 P HA 0.146 nan 4.420 nan 0.000 0.271 205 P C -0.915 176.394 177.300 0.014 0.000 1.216 205 P CA -0.065 63.046 63.100 0.018 0.000 0.776 205 P CB 1.155 32.864 31.700 0.014 0.000 0.881 206 V N 2.600 122.530 119.914 0.027 0.000 2.971 206 V HA 0.324 4.444 4.120 -0.000 0.000 0.309 206 V C -1.164 174.946 176.094 0.026 0.000 1.130 206 V CA -0.837 61.469 62.300 0.009 0.000 0.964 206 V CB 2.373 34.187 31.823 -0.014 0.000 1.029 206 V HN 0.320 nan 8.190 nan 0.000 0.427 207 D N 2.663 123.070 120.400 0.011 0.000 2.382 207 D HA 0.412 5.052 4.640 -0.000 0.000 0.245 207 D C -0.090 176.232 176.300 0.038 0.000 1.120 207 D CA 0.643 54.658 54.000 0.025 0.000 0.890 207 D CB 1.585 42.395 40.800 0.018 0.000 1.201 207 D HN 0.717 nan 8.370 nan 0.000 0.433 208 T N 0.898 115.486 114.554 0.057 0.000 2.893 208 T HA 0.285 4.635 4.350 -0.000 0.000 0.291 208 T C 0.345 175.084 174.700 0.064 0.000 1.028 208 T CA -0.703 61.446 62.100 0.082 0.000 0.995 208 T CB 0.962 69.895 68.868 0.109 0.000 1.051 208 T HN -0.021 nan 8.240 nan 0.000 0.470 209 K N 3.178 123.616 120.400 0.064 0.000 2.373 209 K HA 0.239 4.559 4.320 -0.000 0.000 0.202 209 K C 1.488 178.123 176.600 0.058 0.000 1.025 209 K CA -0.155 56.165 56.287 0.056 0.000 1.115 209 K CB -0.095 32.434 32.500 0.049 0.000 0.858 209 K HN 0.458 nan 8.250 nan 0.000 0.525 210 L N 1.156 122.417 121.223 0.063 0.000 2.046 210 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 210 L C 1.854 178.750 176.870 0.043 0.000 1.077 210 L CA 1.932 56.801 54.840 0.048 0.000 0.747 210 L CB -0.590 41.494 42.059 0.043 0.000 0.896 210 L HN 0.151 nan 8.230 nan 0.000 0.432 211 A N -1.046 121.819 122.820 0.075 0.000 2.014 211 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 211 A C 2.391 180.024 177.584 0.081 0.000 1.163 211 A CA 1.234 53.331 52.037 0.101 0.000 0.652 211 A CB -0.858 18.252 19.000 0.183 0.000 0.808 211 A HN 0.522 nan 8.150 nan 0.000 0.449 212 A N -0.219 122.646 122.820 0.076 0.000 1.930 212 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 212 A C 2.367 179.990 177.584 0.065 0.000 1.175 212 A CA 1.753 53.832 52.037 0.071 0.000 0.627 212 A CB -1.300 17.737 19.000 0.062 0.000 0.815 212 A HN 0.651 nan 8.150 nan 0.000 0.443 213 G N 0.281 109.114 108.800 0.055 0.000 2.446 213 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 213 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 213 G C 1.529 176.468 174.900 0.066 0.000 1.168 213 G CA 1.211 46.345 45.100 0.057 0.000 0.771 213 G HN 0.477 nan 8.290 nan 0.000 0.551 214 I N 1.465 122.045 120.570 0.018 0.000 2.179 214 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 214 I C 3.223 179.432 176.117 0.153 0.000 1.088 214 I CA 1.843 63.149 61.300 0.009 0.000 1.357 214 I CB -0.544 37.263 38.000 -0.321 0.000 1.051 214 I HN 0.360 nan 8.210 nan 0.000 0.409 215 T N -1.538 113.088 114.554 0.120 0.000 2.904 215 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 215 T C 2.033 176.810 174.700 0.129 0.000 1.059 215 T CA 0.635 62.842 62.100 0.179 0.000 1.137 215 T CB -0.311 68.657 68.868 0.167 0.000 0.879 215 T HN 0.250 nan 8.240 nan 0.000 0.467 216 R N -0.486 120.071 120.500 0.094 0.000 2.081 216 R HA 0.058 4.397 4.340 -0.000 0.000 0.235 216 R C 2.158 178.460 176.300 0.002 0.000 1.131 216 R CA 1.616 57.743 56.100 0.046 0.000 0.960 216 R CB -0.489 29.838 30.300 0.045 0.000 0.856 216 R HN 0.484 nan 8.270 nan 0.000 0.436 217 F N -0.437 119.434 119.950 -0.131 0.000 2.234 217 F HA -0.017 4.510 4.527 -0.000 0.000 0.296 217 F C 0.114 175.633 175.800 -0.468 0.000 1.089 217 F CA 0.918 58.720 58.000 -0.330 0.000 1.343 217 F CB 0.414 39.150 39.000 -0.440 0.000 1.040 217 F HN -0.183 nan 8.300 nan 0.000 0.498 218 F N 1.115 121.173 119.950 0.180 0.000 2.564 218 F HA 0.369 4.896 4.527 -0.000 0.000 0.368 218 F C -1.931 173.828 175.800 -0.068 0.000 1.127 218 F CA -2.714 55.298 58.000 0.020 0.000 1.170 218 F CB 0.486 39.517 39.000 0.053 0.000 1.397 218 F HN -0.217 nan 8.300 nan 0.000 0.493 219 P HA -0.181 nan 4.420 nan 0.000 0.226 219 P C 1.530 178.837 177.300 0.011 0.000 1.153 219 P CA 0.969 64.091 63.100 0.037 0.000 0.777 219 P CB 0.141 31.837 31.700 -0.006 0.000 0.794 220 Q N -0.587 119.152 119.800 -0.100 0.000 2.443 220 Q HA -0.128 4.212 4.340 -0.000 0.000 0.213 220 Q C 1.322 177.281 176.000 -0.068 0.000 0.982 220 Q CA 1.362 57.069 55.803 -0.160 0.000 0.894 220 Q CB -1.342 27.205 28.738 -0.317 0.000 0.947 220 Q HN 0.351 nan 8.270 nan 0.000 0.480 221 F N 1.243 121.293 119.950 0.166 0.000 2.765 221 F HA 0.178 4.705 4.527 -0.000 0.000 0.302 221 F C 0.566 176.479 175.800 0.189 0.000 1.111 221 F CA -1.000 57.121 58.000 0.202 0.000 1.359 221 F CB 0.206 39.367 39.000 0.269 0.000 1.097 221 F HN -0.037 nan 8.300 nan 0.000 0.577 222 N N 1.853 120.720 118.700 0.278 0.000 2.356 222 N HA -0.122 4.618 4.740 -0.000 0.000 0.252 222 N C 0.248 175.866 175.510 0.180 0.000 1.241 222 N CA 1.004 54.172 53.050 0.196 0.000 0.861 222 N CB 0.135 38.695 38.487 0.123 0.000 1.075 222 N HN 0.269 nan 8.380 nan 0.000 0.461 223 D N 0.689 121.181 120.400 0.153 0.000 2.983 223 D HA -0.222 4.418 4.640 -0.000 0.000 0.225 223 D C 0.430 176.803 176.300 0.122 0.000 1.174 223 D CA 0.874 54.944 54.000 0.116 0.000 0.831 223 D CB -0.636 40.215 40.800 0.085 0.000 1.104 223 D HN 0.656 nan 8.370 nan 0.000 0.421 224 R N -1.237 119.374 120.500 0.184 0.000 2.531 224 R HA 0.288 4.628 4.340 -0.000 0.000 0.316 224 R C -0.082 176.229 176.300 0.018 0.000 0.955 224 R CA -0.087 56.084 56.100 0.118 0.000 1.120 224 R CB 0.942 31.356 30.300 0.191 0.000 1.361 224 R HN -0.025 nan 8.270 nan 0.000 0.534 225 F N 0.808 120.767 119.950 0.015 0.000 2.565 225 F HA 0.405 4.932 4.527 -0.000 0.000 0.313 225 F C -0.248 175.556 175.800 0.007 0.000 1.091 225 F CA -0.723 57.268 58.000 -0.016 0.000 0.915 225 F CB 2.044 41.047 39.000 0.006 0.000 1.208 225 F HN -0.257 nan 8.300 nan 0.000 0.453 226 E N 1.774 122.053 120.200 0.131 0.000 2.416 226 E HA 0.847 5.197 4.350 -0.000 0.000 0.273 226 E C -1.472 175.202 176.600 0.124 0.000 0.935 226 E CA -1.165 55.301 56.400 0.109 0.000 0.784 226 E CB 2.296 32.013 29.700 0.029 0.000 1.301 226 E HN 0.599 nan 8.360 nan 0.000 0.454 227 A N 1.122 123.997 122.820 0.093 0.000 2.520 227 A HA 0.771 5.091 4.320 -0.000 0.000 0.298 227 A C -0.839 176.774 177.584 0.049 0.000 1.051 227 A CA -0.698 51.386 52.037 0.077 0.000 0.690 227 A CB 0.871 19.928 19.000 0.095 0.000 1.281 227 A HN 0.573 nan 8.150 nan 0.000 0.402 228 I N -1.776 118.813 120.570 0.031 0.000 3.239 228 I HA 1.036 5.206 4.170 -0.000 0.000 0.314 228 I C -0.286 175.848 176.117 0.028 0.000 1.126 228 I CA -1.238 60.080 61.300 0.029 0.000 0.973 228 I CB 2.289 40.298 38.000 0.015 0.000 1.252 228 I HN 1.275 nan 8.210 nan 0.000 0.463 229 A N 1.643 124.489 122.820 0.045 0.000 2.608 229 A HA 0.782 5.102 4.320 -0.000 0.000 0.292 229 A C -1.143 176.490 177.584 0.082 0.000 1.066 229 A CA -0.230 51.846 52.037 0.065 0.000 0.676 229 A CB 1.496 20.590 19.000 0.157 0.000 1.277 229 A HN 1.604 nan 8.150 nan 0.000 0.413 230 V N -1.533 118.436 119.914 0.091 0.000 3.102 230 V HA 0.901 5.020 4.120 -0.000 0.000 0.312 230 V C -0.564 175.606 176.094 0.125 0.000 1.135 230 V CA -1.140 61.207 62.300 0.078 0.000 1.022 230 V CB 1.876 33.719 31.823 0.034 0.000 1.056 230 V HN 0.951 nan 8.190 nan 0.000 0.436 231 R N 0.887 121.435 120.500 0.079 0.000 2.445 231 R HA 0.848 5.188 4.340 -0.000 0.000 0.308 231 R C -0.772 175.554 176.300 0.044 0.000 0.961 231 R CA -0.487 55.656 56.100 0.071 0.000 0.862 231 R CB 2.058 32.366 30.300 0.014 0.000 1.144 231 R HN 1.030 nan 8.270 nan 0.000 0.447 232 V N 0.394 120.339 119.914 0.052 0.000 3.001 232 V HA 0.590 4.710 4.120 -0.000 0.000 0.314 232 V C -2.422 173.689 176.094 0.028 0.000 1.099 232 V CA -2.277 60.045 62.300 0.037 0.000 0.989 232 V CB 2.233 34.085 31.823 0.049 0.000 1.040 232 V HN 0.611 nan 8.190 nan 0.000 0.434 233 P HA 0.107 nan 4.420 nan 0.000 0.252 233 P C 0.659 177.965 177.300 0.011 0.000 1.265 233 P CA 0.479 63.581 63.100 0.003 0.000 0.775 233 P CB -0.791 30.907 31.700 -0.003 0.000 1.128 234 T N -2.740 111.833 114.554 0.032 0.000 2.860 234 T HA 0.149 4.498 4.350 -0.000 0.000 0.299 234 T C 1.062 175.784 174.700 0.037 0.000 1.045 234 T CA -0.532 61.590 62.100 0.038 0.000 1.071 234 T CB 0.862 69.769 68.868 0.065 0.000 0.985 234 T HN -0.185 nan 8.240 nan 0.000 0.537 235 I N 0.505 121.094 120.570 0.032 0.000 2.716 235 I HA 0.291 4.461 4.170 -0.000 0.000 0.259 235 I C 0.299 176.463 176.117 0.079 0.000 1.172 235 I CA 0.598 61.919 61.300 0.035 0.000 1.478 235 I CB -0.333 37.677 38.000 0.017 0.000 1.104 235 I HN 0.817 nan 8.210 nan 0.000 0.439 236 N N -1.214 117.535 118.700 0.082 0.000 3.043 236 N HA 0.456 5.196 4.740 -0.000 0.000 0.243 236 N C -1.629 173.966 175.510 0.141 0.000 1.347 236 N CA 0.265 53.389 53.050 0.122 0.000 0.896 236 N CB 1.618 40.151 38.487 0.077 0.000 1.501 236 N HN -0.188 nan 8.380 nan 0.000 0.504 237 V N 0.189 120.219 119.914 0.194 0.000 3.242 237 V HA -0.133 3.987 4.120 -0.000 0.000 0.467 237 V C -0.818 175.443 176.094 0.277 0.000 0.682 237 V CA 0.309 62.757 62.300 0.247 0.000 2.006 237 V CB -1.358 30.609 31.823 0.240 0.000 2.468 237 V HN 0.818 nan 8.190 nan 0.000 0.497 238 T N 4.975 119.690 114.554 0.267 0.000 2.855 238 T HA 0.813 5.163 4.350 -0.000 0.000 0.281 238 T C 0.197 174.980 174.700 0.139 0.000 1.007 238 T CA 0.232 62.435 62.100 0.172 0.000 1.009 238 T CB 1.892 70.814 68.868 0.090 0.000 0.983 238 T HN 1.516 nan 8.240 nan 0.000 0.455 239 A N 3.248 126.046 122.820 -0.037 0.000 2.304 239 A HA 0.807 5.127 4.320 -0.000 0.000 0.323 239 A C -0.545 176.855 177.584 -0.308 0.000 1.195 239 A CA -0.664 51.156 52.037 -0.361 0.000 0.826 239 A CB 0.300 18.933 19.000 -0.612 0.000 1.184 239 A HN 0.844 nan 8.150 nan 0.000 0.496 240 I N 1.946 122.322 120.570 -0.325 0.000 2.406 240 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 240 I C -0.902 175.071 176.117 -0.239 0.000 0.999 240 I CA -0.449 60.708 61.300 -0.237 0.000 1.124 240 I CB 2.052 39.949 38.000 -0.172 0.000 1.289 240 I HN 0.651 nan 8.210 nan 0.000 0.441 241 D N 7.540 127.830 120.400 -0.184 0.000 2.460 241 D HA 0.318 4.958 4.640 -0.000 0.000 0.232 241 D C -1.311 174.925 176.300 -0.107 0.000 1.079 241 D CA -0.433 53.468 54.000 -0.164 0.000 0.864 241 D CB 1.168 41.874 40.800 -0.157 0.000 1.048 241 D HN 0.219 nan 8.370 nan 0.000 0.523 242 L N 2.774 123.941 121.223 -0.093 0.000 2.295 242 L HA 0.605 4.945 4.340 -0.000 0.000 0.285 242 L C -0.921 175.909 176.870 -0.067 0.000 1.035 242 L CA -0.135 54.673 54.840 -0.053 0.000 0.806 242 L CB 1.737 43.782 42.059 -0.023 0.000 1.214 242 L HN 0.230 nan 8.230 nan 0.000 0.426 243 S N 4.462 120.110 115.700 -0.087 0.000 2.552 243 S HA 0.783 5.253 4.470 -0.000 0.000 0.314 243 S C -0.953 173.549 174.600 -0.163 0.000 1.099 243 S CA -0.598 57.536 58.200 -0.111 0.000 1.070 243 S CB 1.422 64.554 63.200 -0.113 0.000 0.998 243 S HN 0.657 nan 8.310 nan 0.000 0.474 244 V N 0.438 120.270 119.914 -0.136 0.000 2.841 244 V HA 0.839 4.958 4.120 -0.000 0.000 0.310 244 V C 0.000 176.022 176.094 -0.121 0.000 1.090 244 V CA -1.054 61.137 62.300 -0.182 0.000 0.930 244 V CB 1.333 33.069 31.823 -0.145 0.000 1.014 244 V HN 0.801 nan 8.190 nan 0.000 0.425 245 T N 1.428 115.903 114.554 -0.131 0.000 2.889 245 T HA 0.783 5.133 4.350 -0.000 0.000 0.291 245 T C -0.032 174.659 174.700 -0.015 0.000 0.995 245 T CA -0.146 61.920 62.100 -0.057 0.000 1.092 245 T CB 1.320 70.150 68.868 -0.063 0.000 0.954 245 T HN 1.930 nan 8.240 nan 0.000 0.506 246 V N 0.663 120.615 119.914 0.064 0.000 3.040 246 V HA 0.587 4.707 4.120 -0.000 0.000 0.312 246 V C 0.727 176.946 176.094 0.208 0.000 1.115 246 V CA -1.244 61.125 62.300 0.114 0.000 0.998 246 V CB 1.899 33.792 31.823 0.117 0.000 1.042 246 V HN 0.848 nan 8.190 nan 0.000 0.433 247 K N 0.159 120.665 120.400 0.177 0.000 2.076 247 K HA 0.138 4.458 4.320 -0.000 0.000 0.204 247 K C 0.929 177.683 176.600 0.257 0.000 1.051 247 K CA 0.711 57.103 56.287 0.176 0.000 0.949 247 K CB 0.055 32.621 32.500 0.111 0.000 0.726 247 K HN 0.549 nan 8.250 nan 0.000 0.443 248 K N 2.398 122.912 120.400 0.190 0.000 2.297 248 K HA 0.153 4.473 4.320 -0.000 0.000 0.286 248 K C -2.656 173.896 176.600 -0.079 0.000 1.053 248 K CA -2.084 54.274 56.287 0.118 0.000 0.940 248 K CB 0.885 33.494 32.500 0.180 0.000 1.019 248 K HN -0.183 nan 8.250 nan 0.000 0.475 249 P HA 0.092 nan 4.420 nan 0.000 0.271 249 P C -0.804 176.292 177.300 -0.341 0.000 1.216 249 P CA -0.334 62.503 63.100 -0.438 0.000 0.776 249 P CB 1.046 32.611 31.700 -0.226 0.000 0.881 250 V N 3.046 122.710 119.914 -0.417 0.000 3.206 250 V HA 0.514 4.634 4.120 -0.000 0.000 0.305 250 V C -1.193 174.730 176.094 -0.284 0.000 1.257 250 V CA -0.823 61.239 62.300 -0.396 0.000 1.057 250 V CB 2.694 34.075 31.823 -0.737 0.000 1.075 250 V HN 0.404 nan 8.190 nan 0.000 0.443 251 K N 1.529 121.795 120.400 -0.224 0.000 2.426 251 K HA 0.722 5.042 4.320 -0.000 0.000 0.251 251 K C 0.765 177.295 176.600 -0.116 0.000 0.941 251 K CA -0.005 56.197 56.287 -0.142 0.000 0.808 251 K CB 2.008 34.454 32.500 -0.090 0.000 1.265 251 K HN 0.782 nan 8.250 nan 0.000 0.432 252 A N 2.124 124.897 122.820 -0.079 0.000 1.940 252 A HA -0.281 4.039 4.320 -0.000 0.000 0.221 252 A C 1.712 179.291 177.584 -0.008 0.000 1.190 252 A CA 2.459 54.472 52.037 -0.040 0.000 0.647 252 A CB -0.799 18.189 19.000 -0.021 0.000 0.821 252 A HN 0.956 nan 8.150 nan 0.000 0.457 253 N N -0.124 118.571 118.700 -0.008 0.000 2.331 253 N HA -0.164 4.576 4.740 -0.000 0.000 0.180 253 N C 1.346 176.862 175.510 0.010 0.000 1.019 253 N CA 1.550 54.608 53.050 0.013 0.000 0.881 253 N CB -0.452 38.042 38.487 0.012 0.000 0.972 253 N HN 0.703 nan 8.380 nan 0.000 0.435 254 E N 0.587 120.783 120.200 -0.007 0.000 2.047 254 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 254 E C 2.161 178.801 176.600 0.066 0.000 0.987 254 E CA 0.985 57.395 56.400 0.018 0.000 0.799 254 E CB 0.023 29.719 29.700 -0.007 0.000 0.752 254 E HN 0.098 nan 8.360 nan 0.000 0.449 255 V N 2.261 122.195 119.914 0.035 0.000 2.332 255 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 255 V C 1.913 178.064 176.094 0.095 0.000 1.055 255 V CA 1.719 64.087 62.300 0.113 0.000 1.038 255 V CB -0.523 31.321 31.823 0.035 0.000 0.651 255 V HN 0.266 nan 8.190 nan 0.000 0.450 256 N N -0.186 118.555 118.700 0.069 0.000 2.120 256 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 256 N C 1.630 177.049 175.510 -0.152 0.000 1.024 256 N CA 1.210 54.300 53.050 0.066 0.000 0.852 256 N CB -0.463 38.126 38.487 0.170 0.000 1.003 256 N HN 0.317 nan 8.380 nan 0.000 0.424 257 L N 0.746 121.917 121.223 -0.086 0.000 2.017 257 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 257 L C 2.189 178.995 176.870 -0.107 0.000 1.073 257 L CA 0.952 55.721 54.840 -0.117 0.000 0.745 257 L CB -0.771 41.265 42.059 -0.039 0.000 0.894 257 L HN 0.126 nan 8.230 nan 0.000 0.432 258 L N -1.006 120.202 121.223 -0.025 0.000 1.990 258 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 258 L C 2.270 179.110 176.870 -0.049 0.000 1.072 258 L CA 2.006 56.840 54.840 -0.010 0.000 0.755 258 L CB -0.431 41.661 42.059 0.056 0.000 0.889 258 L HN 0.228 nan 8.230 nan 0.000 0.432 259 L N -1.275 119.909 121.223 -0.065 0.000 2.156 259 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 259 L C 2.624 179.403 176.870 -0.152 0.000 1.095 259 L CA 1.241 56.049 54.840 -0.052 0.000 0.770 259 L CB -0.601 41.490 42.059 0.052 0.000 0.914 259 L HN 0.473 nan 8.230 nan 0.000 0.439 260 Q N 0.762 120.268 119.800 -0.490 0.000 2.050 260 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 260 Q C 2.188 178.073 176.000 -0.191 0.000 0.980 260 Q CA 1.711 57.139 55.803 -0.625 0.000 0.840 260 Q CB 0.126 28.313 28.738 -0.918 0.000 0.898 260 Q HN 0.370 nan 8.270 nan 0.000 0.424 261 K N -0.327 119.998 120.400 -0.125 0.000 2.097 261 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 261 K C 2.023 178.649 176.600 0.043 0.000 1.049 261 K CA 1.008 57.277 56.287 -0.029 0.000 0.933 261 K CB -0.141 32.347 32.500 -0.021 0.000 0.717 261 K HN 0.261 nan 8.250 nan 0.000 0.442 262 A N 1.338 124.196 122.820 0.063 0.000 1.883 262 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 262 A C 2.336 180.066 177.584 0.244 0.000 1.186 262 A CA 1.991 54.139 52.037 0.185 0.000 0.624 262 A CB -0.790 18.302 19.000 0.154 0.000 0.822 262 A HN 0.360 nan 8.150 nan 0.000 0.444 263 A N -0.769 122.156 122.820 0.175 0.000 1.978 263 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 263 A C 2.056 179.814 177.584 0.290 0.000 1.170 263 A CA 1.657 53.833 52.037 0.232 0.000 0.636 263 A CB -0.511 18.607 19.000 0.196 0.000 0.810 263 A HN 0.689 nan 8.150 nan 0.000 0.448 264 Q N -1.046 118.868 119.800 0.190 0.000 2.432 264 Q HA 0.132 4.471 4.340 -0.000 0.000 0.205 264 Q C 1.464 177.509 176.000 0.074 0.000 0.945 264 Q CA 0.523 56.406 55.803 0.133 0.000 0.924 264 Q CB 0.136 28.906 28.738 0.053 0.000 1.016 264 Q HN 0.665 nan 8.270 nan 0.000 0.503 265 G N -0.113 108.760 108.800 0.122 0.000 3.069 265 G HA2 0.306 4.266 3.960 -0.000 0.000 0.205 265 G HA3 0.306 4.266 3.960 -0.000 0.000 0.205 265 G C 0.841 175.793 174.900 0.086 0.000 1.771 265 G CA 0.227 45.371 45.100 0.074 0.000 0.739 265 G HN 0.157 nan 8.290 nan 0.000 0.784 266 A N -0.536 122.310 122.820 0.044 0.000 2.076 266 A HA 0.181 4.501 4.320 -0.000 0.000 0.220 266 A C 1.599 179.001 177.584 -0.304 0.000 1.160 266 A CA 1.234 53.187 52.037 -0.142 0.000 0.653 266 A CB -0.507 18.359 19.000 -0.224 0.000 0.801 266 A HN 0.344 nan 8.150 nan 0.000 0.455 267 F N -1.546 118.467 119.950 0.105 0.000 2.647 267 F HA 0.205 4.732 4.527 -0.000 0.000 0.300 267 F C 0.722 176.632 175.800 0.184 0.000 1.106 267 F CA -0.724 57.351 58.000 0.125 0.000 1.313 267 F CB -0.192 38.870 39.000 0.103 0.000 1.007 267 F HN 0.254 nan 8.300 nan 0.000 0.536 268 H N 0.729 119.920 119.070 0.200 0.000 3.187 268 H HA 0.300 4.856 4.556 -0.000 0.000 0.286 268 H C 1.240 176.691 175.328 0.206 0.000 0.944 268 H CA 0.821 56.987 56.048 0.197 0.000 1.429 268 H CB 0.092 29.929 29.762 0.126 0.000 1.483 268 H HN 0.499 nan 8.280 nan 0.000 0.555 269 G N 4.134 112.910 108.800 -0.040 0.000 2.175 269 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 269 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 269 G C 0.725 175.633 174.900 0.014 0.000 0.982 269 G CA 0.381 45.390 45.100 -0.153 0.000 0.641 269 G HN 0.527 nan 8.290 nan 0.000 0.527 270 I N -0.353 120.382 120.570 0.275 0.000 3.132 270 I HA 0.255 4.425 4.170 -0.000 0.000 0.255 270 I C 1.106 177.443 176.117 0.367 0.000 1.118 270 I CA 0.675 62.163 61.300 0.313 0.000 1.463 270 I CB -0.443 37.783 38.000 0.376 0.000 1.356 270 I HN -0.005 nan 8.210 nan 0.000 0.463 271 V N 2.928 123.049 119.914 0.344 0.000 2.398 271 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 271 V C -0.490 175.669 176.094 0.108 0.000 1.026 271 V CA -0.555 61.852 62.300 0.179 0.000 0.868 271 V CB 2.115 33.968 31.823 0.051 0.000 0.982 271 V HN 0.178 nan 8.190 nan 0.000 0.443 272 D N 2.239 122.563 120.400 -0.127 0.000 2.442 272 D HA 0.489 5.129 4.640 -0.000 0.000 0.254 272 D C -1.438 174.879 176.300 0.029 0.000 1.069 272 D CA -0.308 53.550 54.000 -0.237 0.000 1.017 272 D CB 1.995 42.347 40.800 -0.746 0.000 1.172 272 D HN 0.477 nan 8.370 nan 0.000 0.561 273 Y N -0.167 120.104 120.300 -0.048 0.000 2.433 273 Y HA 0.447 4.997 4.550 -0.000 0.000 0.337 273 Y C -1.264 174.667 175.900 0.052 0.000 1.026 273 Y CA -0.400 57.706 58.100 0.012 0.000 1.037 273 Y CB 1.955 40.433 38.460 0.030 0.000 1.245 273 Y HN 0.239 nan 8.280 nan 0.000 0.443 274 T N 4.146 118.347 114.554 -0.588 0.000 2.903 274 T HA 0.384 4.734 4.350 -0.000 0.000 0.299 274 T C -0.499 173.925 174.700 -0.460 0.000 1.093 274 T CA -0.411 61.502 62.100 -0.312 0.000 1.002 274 T CB 1.652 70.519 68.868 -0.001 0.000 1.127 274 T HN 0.877 nan 8.240 nan 0.000 0.488 275 E N 2.140 122.243 120.200 -0.163 0.000 2.676 275 E HA 0.303 4.653 4.350 -0.000 0.000 0.222 275 E C -0.046 176.556 176.600 0.003 0.000 0.968 275 E CA -0.129 56.233 56.400 -0.063 0.000 1.090 275 E CB 0.613 30.342 29.700 0.047 0.000 1.066 275 E HN 0.499 nan 8.360 nan 0.000 0.496 276 L N 2.962 124.191 121.223 0.010 0.000 2.452 276 L HA 0.170 4.510 4.340 -0.000 0.000 0.267 276 L C -1.836 175.046 176.870 0.020 0.000 1.188 276 L CA -1.563 53.286 54.840 0.015 0.000 0.821 276 L CB 0.106 42.168 42.059 0.005 0.000 1.102 276 L HN -0.112 nan 8.230 nan 0.000 0.470 277 P HA 0.237 nan 4.420 nan 0.000 0.252 277 P C -0.906 176.378 177.300 -0.028 0.000 1.727 277 P CA 0.139 63.245 63.100 0.009 0.000 1.134 277 P CB 0.098 31.799 31.700 0.002 0.000 1.876 278 L N 2.636 123.841 121.223 -0.031 0.000 2.304 278 L HA 0.684 5.023 4.340 -0.000 0.000 0.268 278 L C 0.817 177.596 176.870 -0.151 0.000 1.010 278 L CA -1.317 53.426 54.840 -0.161 0.000 0.813 278 L CB 1.922 43.793 42.059 -0.314 0.000 1.315 278 L HN 0.069 nan 8.230 nan 0.000 0.445 279 V N -2.744 116.999 119.914 -0.284 0.000 3.158 279 V HA 0.442 4.562 4.120 -0.000 0.000 0.315 279 V C 0.889 176.686 176.094 -0.496 0.000 1.148 279 V CA 0.027 62.171 62.300 -0.259 0.000 1.042 279 V CB 1.480 33.217 31.823 -0.143 0.000 1.101 279 V HN 0.905 nan 8.190 nan 0.000 0.448 280 S N 0.333 115.741 115.700 -0.487 0.000 2.383 280 S HA -0.189 4.281 4.470 -0.000 0.000 0.229 280 S C 1.773 176.223 174.600 -0.251 0.000 1.030 280 S CA 1.774 59.663 58.200 -0.519 0.000 1.002 280 S CB -0.690 62.445 63.200 -0.108 0.000 0.829 280 S HN 1.156 nan 8.310 nan 0.000 0.467 281 V N 2.941 122.728 119.914 -0.211 0.000 2.568 281 V HA -0.162 3.958 4.120 -0.000 0.000 0.253 281 V C 1.527 177.461 176.094 -0.266 0.000 1.072 281 V CA 2.195 64.394 62.300 -0.168 0.000 1.084 281 V CB -0.886 30.861 31.823 -0.127 0.000 0.676 281 V HN 0.454 nan 8.190 nan 0.000 0.469 282 D N -0.368 119.736 120.400 -0.493 0.000 2.384 282 D HA -0.120 4.520 4.640 -0.000 0.000 0.222 282 D C 1.399 177.216 176.300 -0.805 0.000 0.976 282 D CA 1.280 54.882 54.000 -0.664 0.000 0.915 282 D CB -0.121 40.179 40.800 -0.834 0.000 0.896 282 D HN 0.634 nan 8.370 nan 0.000 0.523 283 F N -0.286 119.573 119.950 -0.152 0.000 2.678 283 F HA 0.139 4.666 4.527 -0.000 0.000 0.305 283 F C 0.860 176.687 175.800 0.045 0.000 1.090 283 F CA -0.923 57.047 58.000 -0.049 0.000 1.272 283 F CB -0.134 38.819 39.000 -0.078 0.000 1.060 283 F HN -0.307 nan 8.300 nan 0.000 0.576 284 N N 0.827 119.588 118.700 0.101 0.000 2.411 284 N HA -0.121 4.619 4.740 -0.000 0.000 0.261 284 N C 0.405 176.024 175.510 0.182 0.000 1.248 284 N CA 0.946 54.069 53.050 0.123 0.000 0.885 284 N CB -0.151 38.341 38.487 0.009 0.000 1.062 284 N HN 0.301 nan 8.380 nan 0.000 0.471 285 H N 0.031 119.152 119.070 0.085 0.000 3.022 285 H HA -0.205 4.351 4.556 -0.000 0.000 0.258 285 H C -1.080 174.264 175.328 0.026 0.000 1.212 285 H CA 1.164 57.092 56.048 -0.199 0.000 1.126 285 H CB -1.190 28.381 29.762 -0.319 0.000 1.267 285 H HN 0.631 nan 8.280 nan 0.000 0.345 286 D N 0.374 120.939 120.400 0.274 0.000 2.249 286 D HA 0.124 4.764 4.640 -0.000 0.000 0.246 286 D C -1.446 175.121 176.300 0.445 0.000 1.114 286 D CA -1.500 52.711 54.000 0.352 0.000 0.854 286 D CB 1.393 42.430 40.800 0.395 0.000 1.132 286 D HN 0.202 nan 8.370 nan 0.000 0.461 287 P HA 0.004 nan 4.420 nan 0.000 0.245 287 P C -0.144 177.155 177.300 -0.001 0.000 1.212 287 P CA 0.094 63.276 63.100 0.136 0.000 0.774 287 P CB 0.166 31.861 31.700 -0.009 0.000 0.999 288 H N -0.558 118.585 119.070 0.122 0.000 2.757 288 H HA 0.159 4.714 4.556 -0.000 0.000 0.370 288 H C 1.736 177.122 175.328 0.097 0.000 1.172 288 H CA 0.577 56.681 56.048 0.094 0.000 1.426 288 H CB 0.621 30.446 29.762 0.105 0.000 1.438 288 H HN -0.139 nan 8.280 nan 0.000 0.612 289 S N 0.717 116.544 115.700 0.211 0.000 2.406 289 S HA 0.139 4.609 4.470 -0.000 0.000 0.228 289 S C 0.484 175.169 174.600 0.142 0.000 1.020 289 S CA 0.857 59.155 58.200 0.164 0.000 0.965 289 S CB 0.307 63.596 63.200 0.148 0.000 0.798 289 S HN 0.743 nan 8.310 nan 0.000 0.488 290 A N 0.483 123.388 122.820 0.141 0.000 2.520 290 A HA 0.732 5.052 4.320 -0.000 0.000 0.298 290 A C -1.551 176.048 177.584 0.024 0.000 1.051 290 A CA -0.614 51.457 52.037 0.057 0.000 0.690 290 A CB 0.996 20.000 19.000 0.007 0.000 1.281 290 A HN 0.161 nan 8.150 nan 0.000 0.402 291 I N 1.858 122.399 120.570 -0.049 0.000 2.439 291 I HA 0.342 4.512 4.170 -0.000 0.000 0.285 291 I C -0.273 175.782 176.117 -0.103 0.000 1.021 291 I CA -0.482 60.749 61.300 -0.114 0.000 1.091 291 I CB 1.928 39.781 38.000 -0.246 0.000 1.242 291 I HN 0.333 nan 8.210 nan 0.000 0.439 292 V N 5.064 124.944 119.914 -0.056 0.000 2.508 292 V HA 0.082 4.202 4.120 -0.000 0.000 0.281 292 V C 0.246 176.253 176.094 -0.144 0.000 1.041 292 V CA -0.148 62.118 62.300 -0.057 0.000 1.016 292 V CB 1.095 32.975 31.823 0.093 0.000 0.984 292 V HN 0.630 nan 8.190 nan 0.000 0.478 293 D N 4.506 124.838 120.400 -0.112 0.000 2.453 293 D HA 0.185 4.825 4.640 -0.000 0.000 0.223 293 D C 1.300 177.528 176.300 -0.119 0.000 1.183 293 D CA 0.301 54.266 54.000 -0.058 0.000 0.933 293 D CB 1.355 42.225 40.800 0.117 0.000 1.038 293 D HN 0.641 nan 8.370 nan 0.000 0.513 294 G N 2.384 110.995 108.800 -0.314 0.000 2.462 294 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 294 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 294 G C 1.511 176.406 174.900 -0.009 0.000 1.121 294 G CA 1.464 46.481 45.100 -0.138 0.000 0.758 294 G HN 0.565 nan 8.290 nan 0.000 0.559 295 T N -2.039 112.504 114.554 -0.017 0.000 3.007 295 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 295 T C 1.938 176.652 174.700 0.023 0.000 1.107 295 T CA 1.321 63.435 62.100 0.024 0.000 1.118 295 T CB -0.033 68.860 68.868 0.042 0.000 0.889 295 T HN 0.270 nan 8.240 nan 0.000 0.506 296 Q N 1.004 120.810 119.800 0.009 0.000 2.282 296 Q HA 0.200 4.540 4.340 -0.000 0.000 0.206 296 Q C 0.350 176.338 176.000 -0.020 0.000 0.878 296 Q CA 0.176 55.973 55.803 -0.010 0.000 0.944 296 Q CB 0.189 28.905 28.738 -0.037 0.000 1.100 296 Q HN 0.491 nan 8.270 nan 0.000 0.509 297 T N 2.919 117.472 114.554 -0.002 0.000 2.902 297 T HA 0.204 4.554 4.350 -0.000 0.000 0.301 297 T C 0.295 174.990 174.700 -0.009 0.000 1.012 297 T CA 0.180 62.281 62.100 0.001 0.000 1.151 297 T CB 0.609 69.502 68.868 0.041 0.000 0.946 297 T HN -0.062 nan 8.240 nan 0.000 0.542 298 R N 1.901 122.385 120.500 -0.026 0.000 2.744 298 R HA 0.673 5.012 4.340 -0.000 0.000 0.279 298 R C -1.380 174.891 176.300 -0.049 0.000 0.977 298 R CA -0.832 55.248 56.100 -0.033 0.000 0.906 298 R CB 1.984 32.264 30.300 -0.035 0.000 1.197 298 R HN 0.407 nan 8.270 nan 0.000 0.463 299 V N 1.309 121.188 119.914 -0.057 0.000 2.531 299 V HA 0.379 4.499 4.120 -0.000 0.000 0.301 299 V C -0.242 175.816 176.094 -0.061 0.000 1.034 299 V CA -0.707 61.548 62.300 -0.076 0.000 0.865 299 V CB 2.148 33.904 31.823 -0.112 0.000 0.995 299 V HN 0.715 nan 8.190 nan 0.000 0.424 300 S N 3.452 119.120 115.700 -0.053 0.000 2.480 300 S HA 0.770 5.240 4.470 -0.000 0.000 0.286 300 S C 0.706 175.290 174.600 -0.026 0.000 1.180 300 S CA 0.287 58.465 58.200 -0.036 0.000 1.075 300 S CB 1.331 64.512 63.200 -0.031 0.000 0.996 300 S HN 1.624 nan 8.310 nan 0.000 0.487 301 G N 2.495 111.284 108.800 -0.019 0.000 2.552 301 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.265 301 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.265 301 G C 0.534 175.413 174.900 -0.034 0.000 1.234 301 G CA 0.072 45.174 45.100 0.004 0.000 0.944 301 G HN 1.356 nan 8.290 nan 0.000 0.568 302 A N -1.897 120.903 122.820 -0.034 0.000 2.431 302 A HA 0.536 4.856 4.320 -0.000 0.000 0.239 302 A C 1.286 178.575 177.584 -0.492 0.000 1.230 302 A CA 1.183 53.066 52.037 -0.257 0.000 0.928 302 A CB 0.161 18.978 19.000 -0.306 0.000 1.006 302 A HN 0.723 nan 8.150 nan 0.000 0.520 303 H N -1.953 117.070 119.070 -0.078 0.000 3.046 303 H HA 0.217 4.773 4.556 -0.000 0.000 0.262 303 H C -0.651 174.627 175.328 -0.084 0.000 1.044 303 H CA -0.068 55.932 56.048 -0.079 0.000 1.209 303 H CB 0.934 30.662 29.762 -0.057 0.000 1.507 303 H HN 0.333 nan 8.280 nan 0.000 0.507 304 L N 2.506 123.727 121.223 -0.002 0.000 2.283 304 L HA 0.378 4.718 4.340 -0.000 0.000 0.281 304 L C -0.689 176.144 176.870 -0.062 0.000 1.033 304 L CA -0.364 54.456 54.840 -0.033 0.000 0.848 304 L CB 0.168 42.209 42.059 -0.030 0.000 1.226 304 L HN -0.015 nan 8.230 nan 0.000 0.429 305 I N 4.710 125.239 120.570 -0.069 0.000 2.331 305 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 305 I C 0.080 176.160 176.117 -0.062 0.000 0.998 305 I CA -0.473 60.786 61.300 -0.069 0.000 1.267 305 I CB 1.119 39.084 38.000 -0.057 0.000 1.386 305 I HN 0.541 nan 8.210 nan 0.000 0.476 306 K N 4.708 125.073 120.400 -0.058 0.000 2.206 306 K HA 0.507 4.827 4.320 -0.000 0.000 0.264 306 K C -0.803 175.763 176.600 -0.056 0.000 0.967 306 K CA -0.313 55.937 56.287 -0.062 0.000 0.844 306 K CB 1.674 34.136 32.500 -0.063 0.000 1.099 306 K HN 0.626 nan 8.250 nan 0.000 0.441 307 T N 4.038 118.552 114.554 -0.067 0.000 2.886 307 T HA 0.392 4.742 4.350 -0.000 0.000 0.292 307 T C -1.682 172.938 174.700 -0.133 0.000 1.012 307 T CA -0.816 61.239 62.100 -0.075 0.000 0.982 307 T CB 0.940 69.781 68.868 -0.045 0.000 1.018 307 T HN 0.449 nan 8.240 nan 0.000 0.451 308 L N 6.147 127.261 121.223 -0.181 0.000 2.282 308 L HA 0.772 5.112 4.340 -0.000 0.000 0.288 308 L C -1.107 175.529 176.870 -0.390 0.000 1.033 308 L CA -0.258 54.391 54.840 -0.320 0.000 0.807 308 L CB 1.255 43.090 42.059 -0.372 0.000 1.209 308 L HN 0.516 nan 8.230 nan 0.000 0.423 309 V N 4.605 124.254 119.914 -0.440 0.000 2.531 309 V HA 0.394 4.514 4.120 -0.000 0.000 0.301 309 V C -0.753 175.061 176.094 -0.467 0.000 1.034 309 V CA -0.750 61.325 62.300 -0.375 0.000 0.865 309 V CB 1.316 33.021 31.823 -0.197 0.000 0.995 309 V HN 0.742 nan 8.190 nan 0.000 0.424 310 W N 3.573 124.699 121.300 -0.291 0.000 2.283 310 W HA 0.666 5.325 4.660 -0.000 0.000 0.341 310 W C 0.204 176.594 176.519 -0.216 0.000 1.206 310 W CA -0.311 56.839 57.345 -0.327 0.000 1.294 310 W CB 1.287 30.281 29.460 -0.777 0.000 1.154 310 W HN 0.855 nan 8.180 nan 0.000 0.613 311 C N -0.052 119.359 119.300 0.184 0.000 3.171 311 C HA 0.311 4.771 4.460 -0.000 0.000 0.336 311 C C -0.604 174.535 174.990 0.249 0.000 1.198 311 C CA -1.119 58.007 59.018 0.180 0.000 1.319 311 C CB 1.145 28.970 27.740 0.140 0.000 1.682 311 C HN 0.713 nan 8.230 nan 0.000 0.497 312 D N 2.797 123.370 120.400 0.288 0.000 2.349 312 D HA 0.035 4.675 4.640 -0.000 0.000 0.266 312 D C 1.263 177.733 176.300 0.284 0.000 1.293 312 D CA 0.355 54.543 54.000 0.314 0.000 0.926 312 D CB 0.536 41.566 40.800 0.384 0.000 1.090 312 D HN 0.744 nan 8.370 nan 0.000 0.502 313 N N 2.898 121.744 118.700 0.244 0.000 2.609 313 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 313 N C 0.606 176.236 175.510 0.200 0.000 1.157 313 N CA 0.598 53.761 53.050 0.189 0.000 0.918 313 N CB 0.288 38.876 38.487 0.168 0.000 0.978 313 N HN 0.574 nan 8.380 nan 0.000 0.448 314 E N -0.612 119.758 120.200 0.283 0.000 2.288 314 E HA 0.055 4.405 4.350 -0.000 0.000 0.200 314 E C 1.294 178.070 176.600 0.293 0.000 0.880 314 E CA -0.272 56.303 56.400 0.292 0.000 0.971 314 E CB -0.070 29.846 29.700 0.361 0.000 0.954 314 E HN 0.298 nan 8.360 nan 0.000 0.489 315 W N 1.592 122.935 121.300 0.071 0.000 2.494 315 W HA 0.003 4.663 4.660 -0.000 0.000 0.286 315 W C 1.896 178.400 176.519 -0.025 0.000 1.218 315 W CA 1.462 58.765 57.345 -0.069 0.000 1.313 315 W CB 0.122 29.500 29.460 -0.136 0.000 1.105 315 W HN 0.112 nan 8.180 nan 0.000 0.561 316 G N 0.381 109.266 108.800 0.142 0.000 2.421 316 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.216 316 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.216 316 G C 1.394 176.285 174.900 -0.015 0.000 1.171 316 G CA 0.958 46.083 45.100 0.042 0.000 0.775 316 G HN 0.319 nan 8.290 nan 0.000 0.543 317 F N 2.082 121.989 119.950 -0.072 0.000 2.146 317 F HA 0.083 4.610 4.527 0.000 0.000 0.298 317 F C 2.873 178.574 175.800 -0.164 0.000 1.096 317 F CA 1.345 59.300 58.000 -0.075 0.000 1.275 317 F CB 0.035 39.030 39.000 -0.008 0.000 1.008 317 F HN 0.235 nan 8.300 nan 0.000 0.480 318 A N 0.472 123.167 122.820 -0.207 0.000 1.902 318 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 318 A C 2.071 179.328 177.584 -0.546 0.000 1.181 318 A CA 1.950 53.745 52.037 -0.404 0.000 0.623 318 A CB -1.015 17.732 19.000 -0.422 0.000 0.818 318 A HN 0.537 nan 8.150 nan 0.000 0.443 319 N N -0.648 117.678 118.700 -0.624 0.000 2.166 319 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 319 N C 1.809 177.039 175.510 -0.467 0.000 1.019 319 N CA 1.029 53.737 53.050 -0.571 0.000 0.856 319 N CB -0.243 37.900 38.487 -0.574 0.000 0.993 319 N HN 0.293 nan 8.380 nan 0.000 0.426 320 R N 0.943 121.189 120.500 -0.424 0.000 2.096 320 R HA 0.053 4.393 4.340 -0.000 0.000 0.235 320 R C 2.170 178.189 176.300 -0.469 0.000 1.127 320 R CA 0.585 56.437 56.100 -0.414 0.000 0.968 320 R CB -0.670 29.467 30.300 -0.272 0.000 0.861 320 R HN 0.333 nan 8.270 nan 0.000 0.440 321 M N 0.500 119.767 119.600 -0.556 0.000 2.106 321 M HA -0.168 4.311 4.480 -0.000 0.000 0.259 321 M C 2.341 178.419 176.300 -0.371 0.000 1.068 321 M CA 1.548 56.567 55.300 -0.469 0.000 1.100 321 M CB -0.798 31.530 32.600 -0.453 0.000 1.351 321 M HN 0.094 nan 8.290 nan 0.000 0.404 322 L N -0.499 120.491 121.223 -0.388 0.000 2.072 322 L HA -0.191 4.149 4.340 -0.000 0.000 0.205 322 L C 2.149 178.803 176.870 -0.360 0.000 1.079 322 L CA 0.799 55.433 54.840 -0.343 0.000 0.752 322 L CB -0.724 41.129 42.059 -0.344 0.000 0.906 322 L HN 0.238 nan 8.230 nan 0.000 0.436 323 D N -0.294 119.810 120.400 -0.492 0.000 2.104 323 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 323 D C 2.136 178.143 176.300 -0.488 0.000 0.994 323 D CA 1.869 55.443 54.000 -0.709 0.000 0.830 323 D CB -0.257 39.668 40.800 -1.458 0.000 0.959 323 D HN 0.261 nan 8.370 nan 0.000 0.452 324 T N 0.333 114.688 114.554 -0.332 0.000 2.821 324 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 324 T C 2.034 176.682 174.700 -0.085 0.000 1.046 324 T CA 1.397 63.462 62.100 -0.058 0.000 1.139 324 T CB -0.367 68.479 68.868 -0.037 0.000 0.871 324 T HN 0.137 nan 8.240 nan 0.000 0.454 325 T N 2.545 116.999 114.554 -0.166 0.000 2.652 325 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 325 T C 1.883 176.507 174.700 -0.126 0.000 1.039 325 T CA 0.982 62.986 62.100 -0.159 0.000 1.153 325 T CB -0.522 68.225 68.868 -0.201 0.000 0.863 325 T HN 0.111 nan 8.240 nan 0.000 0.428 326 L N 1.256 122.397 121.223 -0.137 0.000 2.042 326 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 326 L C 2.582 179.426 176.870 -0.043 0.000 1.076 326 L CA 1.956 56.736 54.840 -0.101 0.000 0.749 326 L CB -0.972 41.016 42.059 -0.119 0.000 0.893 326 L HN 0.243 nan 8.230 nan 0.000 0.432 327 A N -1.103 121.722 122.820 0.008 0.000 1.930 327 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 327 A C 2.271 179.863 177.584 0.014 0.000 1.175 327 A CA 1.920 53.992 52.037 0.057 0.000 0.627 327 A CB -0.507 18.593 19.000 0.167 0.000 0.815 327 A HN 0.509 nan 8.150 nan 0.000 0.443 328 M N -0.471 119.125 119.600 -0.005 0.000 2.086 328 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 328 M C 2.343 178.619 176.300 -0.040 0.000 1.067 328 M CA 1.629 56.916 55.300 -0.021 0.000 1.116 328 M CB -0.299 32.276 32.600 -0.042 0.000 1.348 328 M HN 0.443 nan 8.290 nan 0.000 0.407 329 A N -1.268 121.517 122.820 -0.058 0.000 2.167 329 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 329 A C 2.025 179.578 177.584 -0.051 0.000 1.151 329 A CA 1.387 53.385 52.037 -0.065 0.000 0.735 329 A CB -0.568 18.381 19.000 -0.085 0.000 0.802 329 A HN 0.429 nan 8.150 nan 0.000 0.467 330 T N -1.755 112.775 114.554 -0.040 0.000 3.033 330 T HA 0.013 4.363 4.350 -0.000 0.000 0.248 330 T C 1.807 176.488 174.700 -0.031 0.000 1.040 330 T CA 0.971 63.051 62.100 -0.033 0.000 1.133 330 T CB 0.019 68.873 68.868 -0.024 0.000 0.895 330 T HN 0.126 nan 8.240 nan 0.000 0.465 331 V N 2.050 121.947 119.914 -0.029 0.000 2.407 331 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 331 V C 2.695 178.763 176.094 -0.045 0.000 1.055 331 V CA 1.976 64.254 62.300 -0.036 0.000 1.049 331 V CB -0.984 30.817 31.823 -0.036 0.000 0.662 331 V HN 0.492 nan 8.190 nan 0.000 0.455 332 A N -0.974 121.820 122.820 -0.044 0.000 1.971 332 A HA -0.042 4.278 4.320 -0.000 0.000 0.222 332 A C 1.296 178.855 177.584 -0.042 0.000 1.182 332 A CA 2.589 54.598 52.037 -0.046 0.000 0.649 332 A CB -0.890 18.082 19.000 -0.046 0.000 0.818 332 A HN 1.053 nan 8.150 nan 0.000 0.458 333 F N 0.000 119.927 119.950 -0.039 0.000 2.286 333 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 333 F CA 0.000 57.979 58.000 -0.034 0.000 1.383 333 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574