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_P 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 HXXXXXXXXX HPDLRRTRAA DATA SEQUENCE SQSIIPVDTK LAAGITRFFP QFNDRFEAIA VRVPTINVTA IDLSVTVKKP DATA SEQUENCE VKANEVNLLL QKAAQGAFHG IVDYTELPLV SVDFNHDPHS AIVDGTQTRV DATA SEQUENCE SGAHLIKTLV WcDNEWGFAN RMLDTTLAMA TVA 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 -0.074 0.000 1.109 0 T CA 0.000 62.061 62.100 -0.064 0.000 1.349 0 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 1 V N 4.446 124.307 119.914 -0.090 0.000 2.521 1 V HA 0.378 4.498 4.120 -0.000 0.000 0.286 1 V C 0.979 177.002 176.094 -0.119 0.000 1.034 1 V CA -0.349 61.890 62.300 -0.103 0.000 1.045 1 V CB 0.127 31.882 31.823 -0.113 0.000 0.974 1 V HN 0.848 nan 8.190 nan 0.000 0.480 2 R N 4.490 124.918 120.500 -0.121 0.000 2.297 2 R HA 0.715 5.055 4.340 -0.000 0.000 0.308 2 R C -0.618 175.571 176.300 -0.186 0.000 1.029 2 R CA -0.539 55.478 56.100 -0.137 0.000 0.929 2 R CB 1.470 31.699 30.300 -0.118 0.000 1.046 2 R HN 0.598 nan 8.270 nan 0.000 0.461 3 V N -1.302 118.486 119.914 -0.211 0.000 2.962 3 V HA 0.933 5.053 4.120 -0.000 0.000 0.313 3 V C -0.747 175.151 176.094 -0.328 0.000 1.099 3 V CA -0.940 61.194 62.300 -0.277 0.000 0.971 3 V CB 1.974 33.651 31.823 -0.244 0.000 1.028 3 V HN 0.927 nan 8.190 nan 0.000 0.430 4 A N 4.257 126.788 122.820 -0.483 0.000 2.355 4 A HA 0.934 5.253 4.320 -0.000 0.000 0.324 4 A C -0.722 176.628 177.584 -0.391 0.000 1.117 4 A CA -0.841 50.870 52.037 -0.545 0.000 0.785 4 A CB 1.282 19.564 19.000 -1.197 0.000 1.254 4 A HN 0.988 nan 8.150 nan 0.000 0.453 5 I N 1.806 122.250 120.570 -0.210 0.000 2.378 5 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 5 I C -0.382 175.756 176.117 0.036 0.000 0.992 5 I CA -0.582 60.670 61.300 -0.079 0.000 1.154 5 I CB 1.825 39.833 38.000 0.013 0.000 1.315 5 I HN 0.627 nan 8.210 nan 0.000 0.448 6 N N 5.009 123.755 118.700 0.076 0.000 2.485 6 N HA 0.586 5.326 4.740 -0.000 0.000 0.243 6 N C -0.364 175.265 175.510 0.198 0.000 0.987 6 N CA 0.163 53.325 53.050 0.186 0.000 0.940 6 N CB 1.169 39.795 38.487 0.232 0.000 1.122 6 N HN 0.861 nan 8.380 nan 0.000 0.509 7 G N 2.698 111.625 108.800 0.211 0.000 3.421 7 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 7 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 7 G C -0.951 174.132 174.900 0.305 0.000 1.056 7 G CA -0.804 44.437 45.100 0.236 0.000 0.891 7 G HN 0.439 nan 8.290 nan 0.000 0.514 8 F N 3.975 123.973 119.950 0.080 0.000 2.848 8 F HA 0.552 5.079 4.527 -0.000 0.000 0.321 8 F C 1.164 177.008 175.800 0.074 0.000 1.281 8 F CA -0.274 57.764 58.000 0.064 0.000 1.209 8 F CB 0.162 39.193 39.000 0.052 0.000 1.152 8 F HN 0.722 nan 8.300 nan 0.000 0.521 9 G N 0.833 109.679 108.800 0.077 0.000 2.531 9 G HA2 0.139 4.098 3.960 -0.000 0.000 0.253 9 G HA3 0.139 4.098 3.960 -0.000 0.000 0.253 9 G C 1.187 176.043 174.900 -0.072 0.000 1.439 9 G CA -0.469 44.640 45.100 0.015 0.000 1.056 9 G HN 0.279 nan 8.290 nan 0.000 0.555 10 R N -1.150 119.347 120.500 -0.006 0.000 2.096 10 R HA -0.089 4.251 4.340 -0.000 0.000 0.240 10 R C 2.565 178.866 176.300 0.002 0.000 1.139 10 R CA 1.406 57.507 56.100 0.001 0.000 0.952 10 R CB -0.480 29.857 30.300 0.062 0.000 0.854 10 R HN 0.470 nan 8.270 nan 0.000 0.436 11 I N -0.333 120.262 120.570 0.041 0.000 2.252 11 I HA -0.153 4.016 4.170 -0.000 0.000 0.245 11 I C 2.559 178.696 176.117 0.033 0.000 1.102 11 I CA 1.413 62.761 61.300 0.081 0.000 1.385 11 I CB -0.509 37.583 38.000 0.152 0.000 1.064 11 I HN 0.293 nan 8.210 nan 0.000 0.414 12 G N 0.627 109.441 108.800 0.024 0.000 2.402 12 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 12 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 12 G C 1.794 176.667 174.900 -0.046 0.000 1.162 12 G CA 0.299 45.446 45.100 0.077 0.000 0.777 12 G HN 0.262 nan 8.290 nan 0.000 0.539 13 R N 0.253 120.493 120.500 -0.432 0.000 2.081 13 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 13 R C 2.289 178.451 176.300 -0.231 0.000 1.131 13 R CA 1.176 56.906 56.100 -0.616 0.000 0.960 13 R CB -0.346 29.519 30.300 -0.725 0.000 0.856 13 R HN 0.230 nan 8.270 nan 0.000 0.436 14 N N 0.525 119.157 118.700 -0.114 0.000 2.244 14 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 14 N C 1.869 177.310 175.510 -0.115 0.000 1.016 14 N CA 0.826 53.859 53.050 -0.027 0.000 0.866 14 N CB -0.222 38.294 38.487 0.048 0.000 0.980 14 N HN -0.001 nan 8.380 nan 0.000 0.430 15 V N 0.632 120.479 119.914 -0.112 0.000 2.343 15 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 15 V C 2.364 178.401 176.094 -0.095 0.000 1.051 15 V CA 1.169 63.380 62.300 -0.148 0.000 1.036 15 V CB -0.412 31.354 31.823 -0.096 0.000 0.654 15 V HN 0.064 nan 8.190 nan 0.000 0.451 16 V N -0.350 119.566 119.914 0.002 0.000 2.270 16 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 16 V C 2.562 178.717 176.094 0.101 0.000 1.043 16 V CA 2.038 64.399 62.300 0.102 0.000 1.014 16 V CB -0.769 31.180 31.823 0.210 0.000 0.645 16 V HN 0.446 nan 8.190 nan 0.000 0.447 17 R N 0.132 120.571 120.500 -0.102 0.000 2.094 17 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 17 R C 2.457 178.916 176.300 0.264 0.000 1.137 17 R CA 1.721 57.759 56.100 -0.104 0.000 0.943 17 R CB -0.733 29.491 30.300 -0.126 0.000 0.850 17 R HN 0.545 nan 8.270 nan 0.000 0.433 18 A N 1.280 124.115 122.820 0.024 0.000 1.883 18 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 18 A C 2.125 179.641 177.584 -0.114 0.000 1.186 18 A CA 1.267 53.142 52.037 -0.269 0.000 0.624 18 A CB -0.602 17.901 19.000 -0.829 0.000 0.822 18 A HN 0.277 nan 8.150 nan 0.000 0.444 19 L N -1.344 119.804 121.223 -0.126 0.000 1.990 19 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 19 L C 2.352 179.081 176.870 -0.235 0.000 1.072 19 L CA 2.266 56.988 54.840 -0.197 0.000 0.755 19 L CB -0.845 41.072 42.059 -0.236 0.000 0.889 19 L HN 0.483 nan 8.230 nan 0.000 0.432 20 Y N -0.101 120.103 120.300 -0.160 0.000 2.293 20 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 20 Y C 2.127 177.974 175.900 -0.089 0.000 1.137 20 Y CA 1.407 59.267 58.100 -0.400 0.000 1.202 20 Y CB -0.202 37.732 38.460 -0.878 0.000 0.990 20 Y HN 0.345 nan 8.280 nan 0.000 0.537 21 E N -0.220 120.152 120.200 0.286 0.000 2.359 21 E HA 0.037 4.386 4.350 -0.000 0.000 0.187 21 E C 0.801 177.562 176.600 0.268 0.000 1.081 21 E CA 0.068 56.719 56.400 0.418 0.000 0.929 21 E CB 0.267 30.306 29.700 0.566 0.000 1.086 21 E HN 0.119 nan 8.360 nan 0.000 0.462 22 R N -2.016 118.332 120.500 -0.254 0.000 1.812 22 R HA -0.009 4.331 4.340 -0.000 0.000 0.325 22 R C 0.560 176.750 176.300 -0.184 0.000 0.315 22 R CA 0.910 56.813 56.100 -0.328 0.000 1.365 22 R CB -1.607 28.387 30.300 -0.510 0.000 1.658 22 R HN 0.086 nan 8.270 nan 0.000 0.354 23 A N 0.973 123.719 122.820 -0.123 0.000 2.132 23 A HA 0.110 4.430 4.320 -0.000 0.000 0.213 23 A C 1.348 178.883 177.584 -0.081 0.000 1.154 23 A CA 1.132 53.123 52.037 -0.077 0.000 0.753 23 A CB -0.134 18.838 19.000 -0.047 0.000 0.826 23 A HN 0.533 nan 8.150 nan 0.000 0.469 24 E N -1.255 118.883 120.200 -0.104 0.000 2.453 24 E HA 0.222 4.572 4.350 -0.000 0.000 0.211 24 E C -0.461 176.067 176.600 -0.119 0.000 0.897 24 E CA -0.131 56.209 56.400 -0.100 0.000 1.063 24 E CB 0.378 30.021 29.700 -0.095 0.000 1.080 24 E HN 0.365 nan 8.360 nan 0.000 0.512 25 I N 2.335 122.815 120.570 -0.151 0.000 2.498 25 I HA 0.309 4.478 4.170 -0.000 0.000 0.290 25 I C -0.568 175.442 176.117 -0.179 0.000 1.032 25 I CA -0.648 60.552 61.300 -0.165 0.000 1.073 25 I CB 1.697 39.583 38.000 -0.191 0.000 1.251 25 I HN -0.170 nan 8.210 nan 0.000 0.426 26 T N 4.712 119.175 114.554 -0.151 0.000 2.792 26 T HA 0.500 4.850 4.350 -0.000 0.000 0.280 26 T C -0.043 174.578 174.700 -0.133 0.000 0.990 26 T CA -0.563 61.455 62.100 -0.137 0.000 0.960 26 T CB 2.181 70.992 68.868 -0.096 0.000 0.939 26 T HN 0.211 nan 8.240 nan 0.000 0.439 27 V N 4.538 124.383 119.914 -0.114 0.000 2.372 27 V HA 0.091 4.211 4.120 -0.000 0.000 0.261 27 V C 1.574 177.613 176.094 -0.091 0.000 1.055 27 V CA -0.189 62.048 62.300 -0.105 0.000 0.930 27 V CB 0.541 32.330 31.823 -0.056 0.000 1.031 27 V HN 0.916 nan 8.190 nan 0.000 0.479 28 V N 2.319 122.161 119.914 -0.119 0.000 3.052 28 V HA 0.587 4.707 4.120 -0.000 0.000 0.254 28 V C 0.760 176.805 176.094 -0.082 0.000 1.100 28 V CA 0.968 63.214 62.300 -0.091 0.000 1.112 28 V CB -0.187 31.583 31.823 -0.088 0.000 0.738 28 V HN 0.894 nan 8.190 nan 0.000 0.469 29 A N -0.277 122.479 122.820 -0.108 0.000 2.577 29 A HA 0.809 5.129 4.320 -0.000 0.000 0.297 29 A C -1.295 176.233 177.584 -0.093 0.000 1.060 29 A CA -0.508 51.492 52.037 -0.061 0.000 0.697 29 A CB 1.377 20.428 19.000 0.085 0.000 1.281 29 A HN 0.281 nan 8.150 nan 0.000 0.402 30 I N 1.779 122.279 120.570 -0.117 0.000 2.466 30 I HA 0.350 4.519 4.170 -0.000 0.000 0.289 30 I C -0.508 175.553 176.117 -0.092 0.000 1.026 30 I CA -0.650 60.554 61.300 -0.159 0.000 1.078 30 I CB 2.316 40.041 38.000 -0.458 0.000 1.249 30 I HN 0.661 nan 8.210 nan 0.000 0.429 31 N N 4.875 123.595 118.700 0.034 0.000 2.408 31 N HA 0.516 5.256 4.740 -0.000 0.000 0.280 31 N C -1.190 174.344 175.510 0.039 0.000 1.002 31 N CA -0.177 52.889 53.050 0.027 0.000 0.907 31 N CB 1.194 39.757 38.487 0.128 0.000 1.161 31 N HN 0.573 nan 8.380 nan 0.000 0.488 32 E N 3.202 123.400 120.200 -0.004 0.000 2.347 32 E HA 0.232 4.582 4.350 -0.000 0.000 0.285 32 E C -0.535 176.145 176.600 0.134 0.000 0.925 32 E CA -0.517 55.938 56.400 0.092 0.000 0.779 32 E CB 0.609 30.378 29.700 0.115 0.000 1.233 32 E HN 0.478 nan 8.360 nan 0.000 0.414 33 L N 1.755 123.081 121.223 0.172 0.000 2.027 33 L HA 0.155 4.495 4.340 -0.000 0.000 0.206 33 L C 1.401 178.411 176.870 0.233 0.000 1.074 33 L CA 1.278 56.238 54.840 0.199 0.000 0.745 33 L CB -0.508 41.633 42.059 0.137 0.000 0.898 33 L HN 0.731 nan 8.230 nan 0.000 0.433 37 A N 1.736 124.681 122.820 0.208 0.000 1.933 37 A HA 0.219 4.539 4.320 -0.000 0.000 0.218 37 A C 2.187 179.865 177.584 0.157 0.000 1.175 37 A CA 2.605 54.743 52.037 0.168 0.000 0.628 37 A CB -0.973 18.114 19.000 0.145 0.000 0.814 37 A HN 1.022 nan 8.150 nan 0.000 0.444 38 A N -0.444 122.461 122.820 0.142 0.000 1.933 38 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 38 A C 2.394 180.085 177.584 0.179 0.000 1.175 38 A CA 1.919 54.042 52.037 0.145 0.000 0.628 38 A CB -1.336 17.728 19.000 0.107 0.000 0.814 38 A HN 0.717 nan 8.150 nan 0.000 0.444 39 G N -0.585 108.315 108.800 0.167 0.000 2.418 39 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.217 39 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.217 39 G C 1.630 176.679 174.900 0.249 0.000 1.158 39 G CA 1.176 46.392 45.100 0.192 0.000 0.771 39 G HN 0.478 nan 8.290 nan 0.000 0.545 40 M N 0.896 120.654 119.600 0.262 0.000 2.080 40 M HA -0.055 4.425 4.480 -0.000 0.000 0.260 40 M C 3.025 179.535 176.300 0.351 0.000 1.068 40 M CA 1.646 57.166 55.300 0.366 0.000 1.109 40 M CB -0.279 32.531 32.600 0.350 0.000 1.342 40 M HN 0.306 nan 8.290 nan 0.000 0.405 41 A N -0.762 122.227 122.820 0.281 0.000 1.873 41 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 41 A C 1.853 179.590 177.584 0.255 0.000 1.186 41 A CA 2.077 54.268 52.037 0.255 0.000 0.616 41 A CB -1.114 18.020 19.000 0.222 0.000 0.823 41 A HN 0.597 nan 8.150 nan 0.000 0.442 42 H N -0.107 119.088 119.070 0.208 0.000 2.319 42 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 42 H C 1.715 177.204 175.328 0.268 0.000 1.092 42 H CA 2.074 58.277 56.048 0.257 0.000 1.302 42 H CB -0.239 29.643 29.762 0.200 0.000 1.373 42 H HN 0.348 nan 8.280 nan 0.000 0.497 43 L N -0.531 120.806 121.223 0.189 0.000 2.156 43 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 43 L C 2.320 179.195 176.870 0.008 0.000 1.095 43 L CA 0.515 55.408 54.840 0.088 0.000 0.770 43 L CB -0.255 41.868 42.059 0.107 0.000 0.914 43 L HN 0.315 nan 8.230 nan 0.000 0.439 44 L N 0.205 121.453 121.223 0.042 0.000 2.093 44 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 44 L C 2.479 179.330 176.870 -0.032 0.000 1.085 44 L CA 1.768 56.593 54.840 -0.025 0.000 0.755 44 L CB -0.425 41.710 42.059 0.126 0.000 0.904 44 L HN 0.035 nan 8.230 nan 0.000 0.435 45 K N -0.998 119.399 120.400 -0.005 0.000 2.062 45 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 45 K C -0.364 176.027 176.600 -0.348 0.000 1.051 45 K CA 1.163 57.366 56.287 -0.141 0.000 0.941 45 K CB -0.194 32.140 32.500 -0.277 0.000 0.719 45 K HN 0.314 nan 8.250 nan 0.000 0.440 46 Y N -0.122 120.110 120.300 -0.115 0.000 2.364 46 Y HA 0.404 4.954 4.550 -0.000 0.000 0.340 46 Y C -0.988 174.862 175.900 -0.082 0.000 0.975 46 Y CA -1.301 56.725 58.100 -0.124 0.000 1.089 46 Y CB 1.825 40.134 38.460 -0.252 0.000 1.192 46 Y HN -0.048 nan 8.280 nan 0.000 0.454 47 D N 0.009 120.472 120.400 0.104 0.000 2.966 47 D HA 0.151 4.791 4.640 -0.000 0.000 0.222 47 D C 0.553 176.868 176.300 0.024 0.000 1.292 47 D CA -0.271 53.764 54.000 0.059 0.000 0.907 47 D CB 1.433 42.273 40.800 0.067 0.000 1.621 47 D HN 0.548 nan 8.370 nan 0.000 0.557 48 T N -0.129 114.426 114.554 0.002 0.000 2.833 48 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 48 T C 1.561 176.204 174.700 -0.096 0.000 1.054 48 T CA 1.449 63.533 62.100 -0.027 0.000 1.135 48 T CB -0.114 68.746 68.868 -0.014 0.000 0.869 48 T HN 0.186 nan 8.240 nan 0.000 0.466 49 S N 0.806 116.392 115.700 -0.189 0.000 2.348 49 S HA -0.012 4.458 4.470 -0.000 0.000 0.219 49 S C 1.799 176.142 174.600 -0.428 0.000 1.033 49 S CA 0.778 58.743 58.200 -0.391 0.000 0.974 49 S CB -0.331 62.444 63.200 -0.708 0.000 0.868 49 S HN 0.682 nan 8.310 nan 0.000 0.459 50 H N 0.567 119.591 119.070 -0.078 0.000 2.586 50 H HA 0.374 4.930 4.556 -0.000 0.000 0.273 50 H C 1.458 176.636 175.328 -0.250 0.000 0.997 50 H CA 0.530 56.442 56.048 -0.227 0.000 1.177 50 H CB -0.160 29.509 29.762 -0.155 0.000 1.471 50 H HN 0.471 nan 8.280 nan 0.000 0.538 51 G N 1.694 110.458 108.800 -0.059 0.000 2.693 51 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.226 51 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.226 51 G C -0.298 174.597 174.900 -0.009 0.000 1.354 51 G CA -0.602 44.472 45.100 -0.042 0.000 0.873 51 G HN 0.366 nan 8.290 nan 0.000 0.562 52 R N -0.763 119.729 120.500 -0.014 0.000 2.401 52 R HA 0.354 4.694 4.340 -0.000 0.000 0.299 52 R C 0.398 176.729 176.300 0.051 0.000 1.064 52 R CA -0.380 55.692 56.100 -0.046 0.000 1.000 52 R CB 0.037 30.295 30.300 -0.071 0.000 0.973 52 R HN 0.438 nan 8.270 nan 0.000 0.438 53 F N 2.969 122.849 119.950 -0.117 0.000 2.578 53 F HA 0.053 4.580 4.527 -0.000 0.000 0.381 53 F C 0.984 176.797 175.800 0.022 0.000 1.069 53 F CA -0.523 57.473 58.000 -0.007 0.000 1.231 53 F CB 0.562 39.565 39.000 0.005 0.000 1.086 53 F HN 0.682 nan 8.300 nan 0.000 0.564 54 A N 5.830 128.634 122.820 -0.027 0.000 2.067 54 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 54 A C 0.259 177.577 177.584 -0.443 0.000 1.158 54 A CA 0.385 52.298 52.037 -0.206 0.000 0.661 54 A CB -0.727 18.183 19.000 -0.151 0.000 0.801 54 A HN 0.692 nan 8.150 nan 0.000 0.452 55 W N 0.396 121.154 121.300 -0.903 0.000 2.376 55 W HA 0.500 5.160 4.660 -0.000 0.000 0.322 55 W C 0.517 176.740 176.519 -0.493 0.000 1.160 55 W CA -0.890 56.010 57.345 -0.742 0.000 1.218 55 W CB 0.433 29.278 29.460 -1.025 0.000 1.205 55 W HN 0.206 nan 8.180 nan 0.000 0.559 56 E N 1.108 121.262 120.200 -0.077 0.000 2.413 56 E HA 0.215 4.565 4.350 -0.000 0.000 0.263 56 E C -1.114 175.516 176.600 0.049 0.000 1.015 56 E CA 0.126 56.512 56.400 -0.024 0.000 0.916 56 E CB 0.687 30.379 29.700 -0.014 0.000 0.947 56 E HN 0.251 nan 8.360 nan 0.000 0.440 57 V N 5.778 125.740 119.914 0.080 0.000 2.409 57 V HA 0.398 4.517 4.120 -0.000 0.000 0.290 57 V C -0.262 175.925 176.094 0.155 0.000 1.017 57 V CA -0.611 61.776 62.300 0.145 0.000 0.841 57 V CB 1.454 33.385 31.823 0.180 0.000 1.003 57 V HN 0.678 nan 8.190 nan 0.000 0.426 58 R N 3.049 123.677 120.500 0.213 0.000 2.854 58 R HA 0.745 5.085 4.340 -0.000 0.000 0.271 58 R C -1.083 175.421 176.300 0.340 0.000 0.996 58 R CA -0.856 55.390 56.100 0.242 0.000 0.961 58 R CB 2.252 32.650 30.300 0.163 0.000 1.182 58 R HN 0.567 nan 8.270 nan 0.000 0.479 59 Q N 2.079 122.054 119.800 0.291 0.000 2.263 59 Q HA 0.271 4.611 4.340 -0.000 0.000 0.262 59 Q C -1.776 174.368 176.000 0.241 0.000 0.984 59 Q CA -0.407 55.547 55.803 0.252 0.000 0.813 59 Q CB 2.322 31.166 28.738 0.176 0.000 1.299 59 Q HN 0.605 nan 8.270 nan 0.000 0.428 60 E N 3.130 123.492 120.200 0.271 0.000 2.281 60 E HA 0.495 4.845 4.350 -0.000 0.000 0.266 60 E C -0.550 176.147 176.600 0.162 0.000 0.893 60 E CA -0.146 56.390 56.400 0.226 0.000 0.798 60 E CB 1.158 31.050 29.700 0.320 0.000 1.245 60 E HN 0.760 nan 8.360 nan 0.000 0.410 61 R N 1.371 121.940 120.500 0.115 0.000 3.988 61 R HA -0.213 4.126 4.340 -0.000 0.000 0.345 61 R C 0.031 176.380 176.300 0.082 0.000 0.241 61 R CA 2.016 58.170 56.100 0.090 0.000 1.136 61 R CB -1.055 29.296 30.300 0.085 0.000 1.014 61 R HN 0.765 nan 8.270 nan 0.000 0.555 62 D N 1.616 122.048 120.400 0.054 0.000 2.427 62 D HA 0.032 4.672 4.640 -0.000 0.000 0.224 62 D C -0.375 175.885 176.300 -0.067 0.000 1.157 62 D CA 0.334 54.348 54.000 0.024 0.000 0.828 62 D CB 0.316 41.131 40.800 0.025 0.000 0.974 62 D HN 0.228 nan 8.370 nan 0.000 0.498 63 Q N 0.621 120.360 119.800 -0.101 0.000 2.353 63 Q HA 0.431 4.771 4.340 -0.000 0.000 0.268 63 Q C -1.243 174.548 176.000 -0.349 0.000 1.045 63 Q CA -1.035 54.576 55.803 -0.320 0.000 0.811 63 Q CB 3.056 31.487 28.738 -0.512 0.000 1.305 63 Q HN 0.120 nan 8.270 nan 0.000 0.447 64 L N 2.810 123.791 121.223 -0.403 0.000 2.305 64 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 64 L C -1.607 175.061 176.870 -0.337 0.000 1.013 64 L CA -0.237 54.461 54.840 -0.238 0.000 0.819 64 L CB 0.658 42.623 42.059 -0.157 0.000 1.227 64 L HN 0.415 nan 8.230 nan 0.000 0.417 65 F N 5.055 125.023 119.950 0.030 0.000 2.388 65 F HA 0.530 5.057 4.527 -0.000 0.000 0.358 65 F C 0.007 175.818 175.800 0.018 0.000 1.122 65 F CA -0.771 57.246 58.000 0.030 0.000 1.056 65 F CB 1.558 40.580 39.000 0.037 0.000 1.155 65 F HN 0.074 nan 8.300 nan 0.000 0.461 66 V N 4.005 123.991 119.914 0.119 0.000 2.334 66 V HA 0.664 4.784 4.120 -0.000 0.000 0.281 66 V C 0.676 176.782 176.094 0.019 0.000 1.016 66 V CA -0.204 62.063 62.300 -0.055 0.000 0.832 66 V CB 0.494 32.051 31.823 -0.443 0.000 0.999 66 V HN 1.091 nan 8.190 nan 0.000 0.439 67 G N 4.861 113.747 108.800 0.143 0.000 2.591 67 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.298 67 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.298 67 G C 0.417 175.438 174.900 0.202 0.000 1.195 67 G CA 0.674 45.933 45.100 0.264 0.000 0.989 67 G HN 0.620 nan 8.290 nan 0.000 0.551 68 D N 1.964 122.499 120.400 0.225 0.000 2.363 68 D HA 0.181 4.821 4.640 -0.000 0.000 0.214 68 D C -0.165 176.279 176.300 0.240 0.000 1.093 68 D CA 0.111 54.230 54.000 0.197 0.000 0.837 68 D CB 0.065 40.946 40.800 0.134 0.000 0.948 68 D HN 0.349 nan 8.370 nan 0.000 0.507 69 D N 1.344 121.893 120.400 0.248 0.000 2.348 69 D HA 0.292 4.931 4.640 -0.000 0.000 0.253 69 D C 0.242 176.651 176.300 0.181 0.000 1.161 69 D CA 0.059 54.185 54.000 0.209 0.000 0.876 69 D CB 1.505 42.449 40.800 0.240 0.000 1.160 69 D HN -0.044 nan 8.370 nan 0.000 0.459 70 A N 3.218 126.104 122.820 0.110 0.000 2.301 70 A HA 0.588 4.908 4.320 -0.000 0.000 0.298 70 A C -0.023 177.466 177.584 -0.157 0.000 1.185 70 A CA -0.529 51.425 52.037 -0.139 0.000 0.830 70 A CB 0.367 19.312 19.000 -0.090 0.000 1.112 70 A HN 0.582 nan 8.150 nan 0.000 0.508 71 I N 1.626 122.038 120.570 -0.263 0.000 2.509 71 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 71 I C 0.355 176.339 176.117 -0.222 0.000 1.020 71 I CA -0.540 60.650 61.300 -0.183 0.000 1.088 71 I CB 2.017 39.928 38.000 -0.149 0.000 1.267 71 I HN 0.794 nan 8.210 nan 0.000 0.430 72 R N 5.047 125.456 120.500 -0.151 0.000 2.340 72 R HA 0.564 4.904 4.340 -0.000 0.000 0.300 72 R C -1.308 174.907 176.300 -0.143 0.000 1.069 72 R CA -0.362 55.660 56.100 -0.129 0.000 0.984 72 R CB 1.009 31.271 30.300 -0.063 0.000 1.003 72 R HN 0.454 nan 8.270 nan 0.000 0.459 73 V N 6.620 126.435 119.914 -0.164 0.000 2.472 73 V HA 0.387 4.507 4.120 -0.000 0.000 0.290 73 V C 0.023 175.964 176.094 -0.255 0.000 1.037 73 V CA -0.638 61.525 62.300 -0.229 0.000 0.908 73 V CB 1.434 33.120 31.823 -0.228 0.000 0.985 73 V HN 0.665 nan 8.190 nan 0.000 0.454 74 L N 4.065 125.097 121.223 -0.319 0.000 2.323 74 L HA 0.649 4.989 4.340 -0.000 0.000 0.265 74 L C -0.210 176.339 176.870 -0.534 0.000 1.012 74 L CA -0.717 53.944 54.840 -0.300 0.000 0.820 74 L CB 1.958 43.939 42.059 -0.131 0.000 1.334 74 L HN 0.633 nan 8.230 nan 0.000 0.427 75 H N 0.393 119.456 119.070 -0.011 0.000 2.535 75 H HA 0.302 4.858 4.556 -0.000 0.000 0.232 75 H C -1.061 174.260 175.328 -0.011 0.000 1.405 75 H CA -0.379 55.671 56.048 0.003 0.000 1.224 75 H CB 0.961 30.729 29.762 0.010 0.000 1.763 75 H HN 0.451 nan 8.280 nan 0.000 0.529 76 E N 1.301 121.516 120.200 0.025 0.000 2.134 76 E HA 0.216 4.566 4.350 -0.000 0.000 0.278 76 E C 0.775 177.369 176.600 -0.009 0.000 0.959 76 E CA -0.532 55.858 56.400 -0.017 0.000 0.783 76 E CB 0.884 30.520 29.700 -0.107 0.000 1.095 76 E HN 0.319 nan 8.360 nan 0.000 0.399 77 R N 0.978 121.489 120.500 0.018 0.000 2.236 77 R HA 0.167 4.506 4.340 -0.000 0.000 0.208 77 R C 0.086 176.401 176.300 0.024 0.000 1.036 77 R CA 0.238 56.368 56.100 0.050 0.000 1.001 77 R CB 0.184 30.521 30.300 0.062 0.000 0.896 77 R HN 0.082 nan 8.270 nan 0.000 0.464 78 S N 0.945 116.620 115.700 -0.043 0.000 2.461 78 S HA 0.286 4.756 4.470 -0.000 0.000 0.322 78 S C 0.960 175.452 174.600 -0.180 0.000 1.063 78 S CA -0.637 57.520 58.200 -0.071 0.000 1.120 78 S CB 1.024 64.191 63.200 -0.054 0.000 0.968 78 S HN 0.111 nan 8.310 nan 0.000 0.467 79 L N 2.616 123.698 121.223 -0.235 0.000 2.089 79 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 79 L C 2.401 179.061 176.870 -0.349 0.000 1.079 79 L CA 1.467 56.061 54.840 -0.410 0.000 0.758 79 L CB -0.621 41.157 42.059 -0.469 0.000 0.891 79 L HN 0.628 nan 8.230 nan 0.000 0.433 80 Q N -0.203 119.472 119.800 -0.207 0.000 2.170 80 Q HA -0.145 4.195 4.340 -0.000 0.000 0.203 80 Q C 2.089 177.978 176.000 -0.184 0.000 0.976 80 Q CA 1.635 57.344 55.803 -0.157 0.000 0.858 80 Q CB -0.488 28.198 28.738 -0.086 0.000 0.907 80 Q HN 0.545 nan 8.270 nan 0.000 0.433 81 S N -0.203 115.374 115.700 -0.206 0.000 2.575 81 S HA 0.168 4.638 4.470 -0.000 0.000 0.215 81 S C 0.430 174.842 174.600 -0.313 0.000 0.966 81 S CA -0.514 57.564 58.200 -0.203 0.000 0.911 81 S CB -0.159 62.955 63.200 -0.143 0.000 0.780 81 S HN 0.222 nan 8.310 nan 0.000 0.514 82 L N 3.166 124.084 121.223 -0.509 0.000 2.455 82 L HA 0.271 4.611 4.340 -0.000 0.000 0.272 82 L C -1.971 174.465 176.870 -0.723 0.000 1.174 82 L CA -1.507 52.816 54.840 -0.861 0.000 0.869 82 L CB 0.314 41.421 42.059 -1.586 0.000 1.130 82 L HN 0.107 nan 8.230 nan 0.000 0.474 83 P HA -0.001 nan 4.420 nan 0.000 0.220 83 P C 0.370 177.762 177.300 0.153 0.000 1.806 83 P CA 0.039 63.058 63.100 -0.135 0.000 0.976 83 P CB -0.177 31.492 31.700 -0.051 0.000 1.952 84 W N 0.661 121.952 121.300 -0.015 0.000 2.408 84 W HA -0.018 4.642 4.660 -0.000 0.000 0.311 84 W C 2.687 179.195 176.519 -0.018 0.000 1.190 84 W CA -0.259 57.077 57.345 -0.014 0.000 1.321 84 W CB -0.459 29.003 29.460 0.003 0.000 1.143 84 W HN 0.129 nan 8.180 nan 0.000 0.501 85 R N 1.343 121.975 120.500 0.220 0.000 2.094 85 R HA -0.258 4.082 4.340 -0.000 0.000 0.239 85 R C 2.151 178.502 176.300 0.085 0.000 1.137 85 R CA 2.352 58.521 56.100 0.115 0.000 0.943 85 R CB -0.695 29.648 30.300 0.071 0.000 0.850 85 R HN 0.164 nan 8.270 nan 0.000 0.433 86 E N 0.214 120.459 120.200 0.075 0.000 2.068 86 E HA -0.263 4.087 4.350 -0.000 0.000 0.207 86 E C 1.717 178.354 176.600 0.062 0.000 1.032 86 E CA 2.036 58.469 56.400 0.056 0.000 0.839 86 E CB -0.207 29.521 29.700 0.046 0.000 0.758 86 E HN 0.457 nan 8.360 nan 0.000 0.457 87 L N -0.468 120.815 121.223 0.100 0.000 2.599 87 L HA 0.139 4.479 4.340 -0.000 0.000 0.230 87 L C 1.305 178.195 176.870 0.034 0.000 1.141 87 L CA 0.389 55.273 54.840 0.074 0.000 0.877 87 L CB 0.177 42.305 42.059 0.115 0.000 1.009 87 L HN 0.502 nan 8.230 nan 0.000 0.447 88 G N 0.507 109.332 108.800 0.042 0.000 2.221 88 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.265 88 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.265 88 G C 0.195 175.072 174.900 -0.039 0.000 1.041 88 G CA 0.089 45.193 45.100 0.005 0.000 0.807 88 G HN 0.098 nan 8.290 nan 0.000 0.502 89 V N 0.680 120.560 119.914 -0.057 0.000 2.493 89 V HA 0.078 4.198 4.120 -0.000 0.000 0.292 89 V C 1.429 177.420 176.094 -0.171 0.000 1.016 89 V CA 0.672 62.855 62.300 -0.195 0.000 1.097 89 V CB 1.030 32.598 31.823 -0.425 0.000 0.947 89 V HN 0.384 nan 8.190 nan 0.000 0.479 90 D N 3.117 123.412 120.400 -0.175 0.000 2.162 90 D HA 0.052 4.692 4.640 -0.000 0.000 0.205 90 D C 0.271 176.466 176.300 -0.176 0.000 0.964 90 D CA 1.163 55.078 54.000 -0.141 0.000 0.847 90 D CB 0.682 41.409 40.800 -0.120 0.000 0.988 90 D HN 0.418 nan 8.370 nan 0.000 0.480 91 V N 1.287 121.055 119.914 -0.244 0.000 2.733 91 V HA 0.258 4.377 4.120 -0.000 0.000 0.306 91 V C -0.245 175.610 176.094 -0.398 0.000 1.084 91 V CA -0.960 61.175 62.300 -0.275 0.000 0.905 91 V CB 2.555 34.242 31.823 -0.226 0.000 1.010 91 V HN -0.255 nan 8.190 nan 0.000 0.424 92 V N 5.113 124.749 119.914 -0.463 0.000 2.364 92 V HA 0.395 4.515 4.120 -0.000 0.000 0.272 92 V C -0.214 175.605 176.094 -0.458 0.000 1.036 92 V CA -0.516 61.433 62.300 -0.585 0.000 0.880 92 V CB 1.048 32.436 31.823 -0.725 0.000 0.991 92 V HN 0.622 nan 8.190 nan 0.000 0.460 93 L N 4.760 125.770 121.223 -0.355 0.000 2.342 93 L HA 0.336 4.676 4.340 -0.000 0.000 0.285 93 L C 0.492 177.246 176.870 -0.194 0.000 1.095 93 L CA 0.578 55.268 54.840 -0.249 0.000 0.843 93 L CB 0.164 42.116 42.059 -0.177 0.000 1.201 93 L HN 0.619 nan 8.230 nan 0.000 0.445 94 D N 2.902 123.175 120.400 -0.211 0.000 2.359 94 D HA 0.153 4.793 4.640 -0.000 0.000 0.230 94 D C -0.403 176.006 176.300 0.182 0.000 1.118 94 D CA -0.244 53.733 54.000 -0.037 0.000 0.844 94 D CB 1.135 41.870 40.800 -0.109 0.000 1.059 94 D HN 0.577 nan 8.370 nan 0.000 0.493 95 C N 3.093 122.511 119.300 0.196 0.000 2.742 95 C HA 0.099 4.559 4.460 -0.000 0.000 0.283 95 C C 2.079 177.204 174.990 0.225 0.000 1.451 95 C CA -0.296 58.855 59.018 0.222 0.000 1.785 95 C CB -1.225 26.614 27.740 0.165 0.000 2.664 95 C HN 0.699 nan 8.230 nan 0.000 0.544 96 T N -2.034 112.687 114.554 0.278 0.000 2.904 96 T HA 0.152 4.502 4.350 -0.000 0.000 0.267 96 T C 1.912 176.681 174.700 0.114 0.000 1.059 96 T CA 1.392 63.635 62.100 0.237 0.000 1.137 96 T CB -0.315 68.775 68.868 0.369 0.000 0.879 96 T HN 0.977 nan 8.240 nan 0.000 0.467 97 G N 0.164 109.003 108.800 0.065 0.000 2.153 97 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.252 97 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.252 97 G C 0.638 175.356 174.900 -0.303 0.000 0.994 97 G CA 0.393 45.329 45.100 -0.273 0.000 0.698 97 G HN 0.611 nan 8.290 nan 0.000 0.521 98 V N -1.254 118.581 119.914 -0.132 0.000 3.097 98 V HA 0.320 4.440 4.120 -0.000 0.000 0.223 98 V C 1.372 177.328 176.094 -0.230 0.000 1.199 98 V CA 0.538 62.693 62.300 -0.242 0.000 1.260 98 V CB -0.655 30.940 31.823 -0.381 0.000 1.155 98 V HN 0.249 nan 8.190 nan 0.000 0.509 99 Y N 1.383 121.658 120.300 -0.042 0.000 2.702 99 Y HA 0.422 4.972 4.550 -0.000 0.000 0.336 99 Y C 1.237 177.154 175.900 0.029 0.000 1.235 99 Y CA 1.285 59.295 58.100 -0.150 0.000 1.492 99 Y CB 0.239 38.726 38.460 0.046 0.000 1.308 99 Y HN 0.318 nan 8.280 nan 0.000 0.589 100 G N -0.163 108.567 108.800 -0.116 0.000 4.616 100 G HA2 0.015 3.974 3.960 -0.000 0.000 0.214 100 G HA3 0.015 3.974 3.960 -0.000 0.000 0.214 100 G C -0.462 174.055 174.900 -0.640 0.000 0.653 100 G CA 0.063 44.605 45.100 -0.931 0.000 0.816 100 G HN 0.678 nan 8.290 nan 0.000 0.601 101 S N -0.322 115.319 115.700 -0.099 0.000 2.687 101 S HA 0.563 5.033 4.470 -0.000 0.000 0.283 101 S C 1.235 175.835 174.600 0.000 0.000 1.170 101 S CA -0.576 57.552 58.200 -0.119 0.000 1.008 101 S CB 2.103 65.169 63.200 -0.224 0.000 1.026 101 S HN 0.150 nan 8.310 nan 0.000 0.541 102 R N 1.045 121.552 120.500 0.012 0.000 2.154 102 R HA -0.188 4.151 4.340 -0.000 0.000 0.248 102 R C 2.344 178.695 176.300 0.085 0.000 1.155 102 R CA 2.038 58.186 56.100 0.079 0.000 0.979 102 R CB -0.489 29.834 30.300 0.040 0.000 0.869 102 R HN 0.960 nan 8.270 nan 0.000 0.452 103 E N 0.204 120.395 120.200 -0.014 0.000 2.028 103 E HA -0.207 4.143 4.350 -0.000 0.000 0.190 103 E C 1.580 178.240 176.600 0.100 0.000 0.984 103 E CA 1.272 57.663 56.400 -0.015 0.000 0.800 103 E CB -0.574 29.060 29.700 -0.110 0.000 0.758 103 E HN 0.544 nan 8.360 nan 0.000 0.448 104 H N 0.760 119.970 119.070 0.234 0.000 2.321 104 H HA -0.103 4.453 4.556 -0.000 0.000 0.295 104 H C 2.337 177.922 175.328 0.428 0.000 1.102 104 H CA 1.123 57.378 56.048 0.346 0.000 1.266 104 H CB -0.372 29.708 29.762 0.529 0.000 1.363 104 H HN 0.432 nan 8.280 nan 0.000 0.492 105 G N 0.816 109.994 108.800 0.631 0.000 2.446 105 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 105 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 105 G C 1.526 176.596 174.900 0.285 0.000 1.168 105 G CA 0.905 46.285 45.100 0.467 0.000 0.771 105 G HN 0.322 nan 8.290 nan 0.000 0.551 106 E N 0.887 121.214 120.200 0.212 0.000 2.077 106 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 106 E C 2.944 179.615 176.600 0.118 0.000 0.989 106 E CA 1.007 57.488 56.400 0.135 0.000 0.800 106 E CB -0.602 29.152 29.700 0.091 0.000 0.746 106 E HN 0.363 nan 8.360 nan 0.000 0.452 107 A N 1.847 124.734 122.820 0.112 0.000 1.865 107 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 107 A C 2.031 179.622 177.584 0.011 0.000 1.191 107 A CA 1.627 53.680 52.037 0.027 0.000 0.623 107 A CB -0.944 18.045 19.000 -0.018 0.000 0.826 107 A HN 0.287 nan 8.150 nan 0.000 0.444 108 H N -0.217 118.926 119.070 0.121 0.000 2.319 108 H HA -0.144 4.412 4.556 -0.000 0.000 0.297 108 H C 2.163 177.622 175.328 0.217 0.000 1.097 108 H CA 2.037 58.211 56.048 0.209 0.000 1.285 108 H CB -0.388 29.512 29.762 0.229 0.000 1.368 108 H HN 0.522 nan 8.280 nan 0.000 0.495 109 I N 0.486 121.207 120.570 0.252 0.000 2.226 109 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 109 I C 2.856 179.047 176.117 0.123 0.000 1.100 109 I CA 0.961 62.358 61.300 0.161 0.000 1.374 109 I CB -0.306 37.759 38.000 0.109 0.000 1.057 109 I HN 0.150 nan 8.210 nan 0.000 0.413 110 A N 0.749 123.625 122.820 0.093 0.000 1.930 110 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 110 A C 2.470 180.079 177.584 0.041 0.000 1.175 110 A CA 1.550 53.619 52.037 0.053 0.000 0.627 110 A CB -0.726 18.292 19.000 0.030 0.000 0.815 110 A HN 0.414 nan 8.150 nan 0.000 0.443 111 A N -1.859 120.982 122.820 0.036 0.000 2.172 111 A HA 0.352 4.672 4.320 -0.000 0.000 0.216 111 A C 1.734 179.379 177.584 0.103 0.000 1.154 111 A CA 1.581 53.615 52.037 -0.005 0.000 0.701 111 A CB -0.743 18.156 19.000 -0.169 0.000 0.789 111 A HN 1.840 nan 8.150 nan 0.000 0.465 112 G N -3.027 105.876 108.800 0.172 0.000 2.164 112 G HA2 0.239 4.199 3.960 -0.000 0.000 0.154 112 G HA3 0.239 4.199 3.960 -0.000 0.000 0.154 112 G C 0.184 175.200 174.900 0.192 0.000 1.014 112 G CA -0.016 45.185 45.100 0.169 0.000 0.683 112 G HN 1.421 nan 8.290 nan 0.000 0.500 113 A N 0.239 123.208 122.820 0.249 0.000 2.320 113 A HA 0.734 5.053 4.320 -0.000 0.000 0.287 113 A C 1.299 178.901 177.584 0.030 0.000 1.181 113 A CA 0.533 52.612 52.037 0.071 0.000 0.831 113 A CB 0.588 19.579 19.000 -0.015 0.000 1.102 113 A HN 0.187 nan 8.150 nan 0.000 0.513 114 K N 1.196 121.582 120.400 -0.023 0.000 2.057 114 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 114 K C 0.412 176.995 176.600 -0.028 0.000 1.049 114 K CA 1.687 57.962 56.287 -0.021 0.000 0.931 114 K CB -0.120 32.358 32.500 -0.036 0.000 0.714 114 K HN 0.729 nan 8.250 nan 0.000 0.440 115 K N -0.938 119.420 120.400 -0.069 0.000 2.495 115 K HA 0.564 4.883 4.320 -0.000 0.000 0.268 115 K C -1.423 175.091 176.600 -0.144 0.000 1.008 115 K CA -0.933 55.309 56.287 -0.075 0.000 0.882 115 K CB 2.958 35.418 32.500 -0.067 0.000 1.443 115 K HN -0.321 nan 8.250 nan 0.000 0.447 116 V N 1.880 121.700 119.914 -0.157 0.000 2.686 116 V HA 0.432 4.552 4.120 -0.000 0.000 0.306 116 V C -1.530 174.371 176.094 -0.321 0.000 1.065 116 V CA -0.894 61.220 62.300 -0.310 0.000 0.894 116 V CB 1.770 33.381 31.823 -0.352 0.000 1.004 116 V HN 0.526 nan 8.190 nan 0.000 0.424 117 L N 5.062 126.047 121.223 -0.396 0.000 2.372 117 L HA 0.702 5.042 4.340 -0.000 0.000 0.274 117 L C -1.134 175.556 176.870 -0.299 0.000 0.988 117 L CA 0.070 54.750 54.840 -0.266 0.000 0.833 117 L CB 1.181 43.130 42.059 -0.184 0.000 1.236 117 L HN 0.462 nan 8.230 nan 0.000 0.410 118 F N 2.134 122.076 119.950 -0.014 0.000 2.379 118 F HA 0.330 4.857 4.527 -0.000 0.000 0.332 118 F C 1.447 177.292 175.800 0.076 0.000 1.096 118 F CA -0.009 58.008 58.000 0.028 0.000 1.105 118 F CB 1.872 40.837 39.000 -0.059 0.000 1.189 118 F HN 0.635 nan 8.300 nan 0.000 0.515 119 S N 0.414 116.375 115.700 0.435 0.000 2.679 119 S HA 0.209 4.679 4.470 -0.000 0.000 0.233 119 S C -0.405 174.523 174.600 0.546 0.000 0.951 119 S CA -0.055 58.430 58.200 0.476 0.000 0.973 119 S CB -1.229 62.228 63.200 0.428 0.000 0.778 119 S HN 0.862 nan 8.310 nan 0.000 0.477 120 H N -3.037 116.208 119.070 0.291 0.000 2.902 120 H HA 0.606 5.162 4.556 -0.000 0.000 0.297 120 H C -3.127 172.276 175.328 0.124 0.000 1.406 120 H CA -1.669 54.469 56.048 0.149 0.000 1.134 120 H CB -0.242 29.566 29.762 0.076 0.000 1.833 120 H HN -0.156 nan 8.280 nan 0.000 0.527 121 P HA -0.167 nan 4.420 nan 0.000 0.226 121 P C 0.175 177.397 177.300 -0.130 0.000 1.275 121 P CA 0.689 63.801 63.100 0.020 0.000 0.772 121 P CB -0.330 31.425 31.700 0.092 0.000 0.766 122 S N -0.101 115.541 115.700 -0.097 0.000 2.589 122 S HA 0.066 4.536 4.470 -0.000 0.000 0.265 122 S C 0.714 175.295 174.600 -0.031 0.000 1.342 122 S CA -0.648 57.526 58.200 -0.044 0.000 1.005 122 S CB -0.638 62.535 63.200 -0.045 0.000 0.909 122 S HN 0.379 nan 8.310 nan 0.000 0.555 123 N N 2.172 120.862 118.700 -0.015 0.000 3.210 123 N HA 0.261 5.001 4.740 -0.000 0.000 0.314 123 N C 0.052 175.556 175.510 -0.009 0.000 1.291 123 N CA -0.112 52.932 53.050 -0.010 0.000 1.202 123 N CB -1.317 37.167 38.487 -0.004 0.000 1.475 123 N HN 0.699 nan 8.380 nan 0.000 0.554 124 L N -1.504 119.730 121.223 0.020 0.000 0.592 124 L HA -0.198 4.142 4.340 -0.000 0.000 0.356 124 L C 0.102 177.002 176.870 0.049 0.000 1.048 124 L CA -0.393 54.478 54.840 0.052 0.000 1.223 124 L CB -0.316 41.783 42.059 0.067 0.000 0.025 124 L HN 0.091 nan 8.230 nan 0.000 0.091 125 D N 0.477 120.929 120.400 0.086 0.000 2.106 125 D HA 0.038 4.678 4.640 -0.000 0.000 0.191 125 D C 0.653 176.934 176.300 -0.032 0.000 0.997 125 D CA 2.369 56.452 54.000 0.138 0.000 0.834 125 D CB 0.115 41.087 40.800 0.286 0.000 0.956 125 D HN 0.646 nan 8.370 nan 0.000 0.448 126 A N -1.216 121.524 122.820 -0.134 0.000 2.587 126 A HA 0.597 4.916 4.320 -0.000 0.000 0.293 126 A C -0.888 176.637 177.584 -0.098 0.000 1.087 126 A CA -0.562 51.335 52.037 -0.233 0.000 0.692 126 A CB 1.901 20.603 19.000 -0.496 0.000 1.291 126 A HN -0.073 nan 8.150 nan 0.000 0.407 127 T N 1.171 115.679 114.554 -0.078 0.000 2.792 127 T HA 0.564 4.914 4.350 -0.000 0.000 0.280 127 T C -0.917 173.820 174.700 0.061 0.000 0.990 127 T CA -0.253 61.854 62.100 0.013 0.000 0.960 127 T CB 1.103 70.001 68.868 0.050 0.000 0.939 127 T HN 0.601 nan 8.240 nan 0.000 0.439 128 V N 4.249 124.213 119.914 0.084 0.000 2.378 128 V HA 0.384 4.504 4.120 -0.000 0.000 0.288 128 V C -0.138 176.035 176.094 0.131 0.000 1.016 128 V CA -0.811 61.552 62.300 0.104 0.000 0.840 128 V CB 1.790 33.645 31.823 0.054 0.000 0.994 128 V HN 0.692 nan 8.190 nan 0.000 0.431 129 V N 5.780 125.790 119.914 0.160 0.000 2.334 129 V HA 0.253 4.373 4.120 -0.000 0.000 0.267 129 V C -0.296 175.858 176.094 0.101 0.000 1.040 129 V CA -0.607 61.727 62.300 0.056 0.000 0.866 129 V CB 0.608 32.316 31.823 -0.192 0.000 1.019 129 V HN 0.762 nan 8.190 nan 0.000 0.468 130 Y N 4.173 124.466 120.300 -0.013 0.000 2.511 130 Y HA 0.469 5.019 4.550 -0.000 0.000 0.332 130 Y C 1.328 177.233 175.900 0.009 0.000 1.177 130 Y CA 1.543 59.629 58.100 -0.023 0.000 1.422 130 Y CB 1.045 39.460 38.460 -0.074 0.000 1.271 130 Y HN 0.826 nan 8.280 nan 0.000 0.550 131 G N 2.576 111.178 108.800 -0.329 0.000 2.279 131 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.223 131 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.223 131 G C 0.626 175.406 174.900 -0.199 0.000 1.015 131 G CA 0.699 45.679 45.100 -0.200 0.000 0.621 131 G HN 1.381 nan 8.290 nan 0.000 0.506 132 V N 0.160 120.073 119.914 -0.002 0.000 2.908 132 V HA 0.380 4.499 4.120 -0.000 0.000 0.240 132 V C 1.144 177.273 176.094 0.059 0.000 1.117 132 V CA 1.957 64.333 62.300 0.127 0.000 1.133 132 V CB 0.304 32.326 31.823 0.332 0.000 0.857 132 V HN 0.898 nan 8.190 nan 0.000 0.478 133 N N 0.507 119.227 118.700 0.033 0.000 2.377 133 N HA 0.057 4.796 4.740 -0.000 0.000 0.259 133 N C 1.326 176.786 175.510 -0.083 0.000 1.332 133 N CA 0.293 53.339 53.050 -0.008 0.000 0.877 133 N CB -0.199 38.308 38.487 0.034 0.000 1.299 133 N HN 0.673 nan 8.380 nan 0.000 0.501 134 Q N 0.816 120.508 119.800 -0.181 0.000 2.488 134 Q HA -0.122 4.218 4.340 -0.000 0.000 0.211 134 Q C 0.222 176.149 176.000 -0.122 0.000 0.967 134 Q CA 1.088 56.782 55.803 -0.181 0.000 0.926 134 Q CB -0.226 28.275 28.738 -0.395 0.000 0.992 134 Q HN 0.513 nan 8.270 nan 0.000 0.506 135 D N 1.144 121.473 120.400 -0.118 0.000 2.183 135 D HA -0.191 4.449 4.640 -0.000 0.000 0.203 135 D C 1.311 177.587 176.300 -0.039 0.000 0.969 135 D CA 0.632 54.587 54.000 -0.075 0.000 0.842 135 D CB -0.335 40.419 40.800 -0.076 0.000 0.957 135 D HN 0.410 nan 8.370 nan 0.000 0.484 136 Q N 0.228 119.998 119.800 -0.050 0.000 2.541 136 Q HA 0.115 4.455 4.340 -0.000 0.000 0.215 136 Q C 0.617 176.618 176.000 0.002 0.000 0.977 136 Q CA 0.068 55.850 55.803 -0.034 0.000 0.934 136 Q CB 0.177 28.862 28.738 -0.089 0.000 0.988 136 Q HN 0.374 nan 8.270 nan 0.000 0.521 137 L N 2.114 123.344 121.223 0.011 0.000 2.331 137 L HA 0.191 4.530 4.340 -0.000 0.000 0.278 137 L C 0.180 177.188 176.870 0.231 0.000 1.106 137 L CA -0.151 54.758 54.840 0.115 0.000 0.824 137 L CB 0.514 42.601 42.059 0.047 0.000 1.142 137 L HN 0.051 nan 8.230 nan 0.000 0.443 138 R N 2.475 123.265 120.500 0.483 0.000 2.803 138 R HA 0.403 4.743 4.340 -0.000 0.000 0.276 138 R C 0.539 176.842 176.300 0.004 0.000 0.978 138 R CA -0.500 55.640 56.100 0.066 0.000 0.939 138 R CB 1.573 31.753 30.300 -0.199 0.000 1.179 138 R HN 0.700 nan 8.270 nan 0.000 0.472 139 A N 1.703 124.505 122.820 -0.030 0.000 2.032 139 A HA -0.204 4.115 4.320 -0.000 0.000 0.221 139 A C 1.287 178.839 177.584 -0.054 0.000 1.165 139 A CA 1.693 53.714 52.037 -0.028 0.000 0.645 139 A CB -0.278 18.703 19.000 -0.031 0.000 0.807 139 A HN 0.774 nan 8.150 nan 0.000 0.453 140 E N -0.411 119.708 120.200 -0.134 0.000 2.418 140 E HA -0.051 4.299 4.350 -0.000 0.000 0.197 140 E C -0.037 176.470 176.600 -0.156 0.000 1.026 140 E CA 0.388 56.692 56.400 -0.159 0.000 0.862 140 E CB -0.317 29.254 29.700 -0.216 0.000 0.799 140 E HN 0.811 nan 8.360 nan 0.000 0.518 141 H N 0.204 119.268 119.070 -0.009 0.000 3.015 141 H HA 0.249 4.805 4.556 -0.000 0.000 0.268 141 H C 0.797 176.121 175.328 -0.007 0.000 1.113 141 H CA -0.156 55.889 56.048 -0.005 0.000 1.479 141 H CB 0.675 30.433 29.762 -0.008 0.000 1.493 141 H HN -0.011 nan 8.280 nan 0.000 0.486 142 R N 2.592 123.160 120.500 0.114 0.000 2.257 142 R HA 0.256 4.596 4.340 -0.000 0.000 0.195 142 R C -0.159 176.173 176.300 0.054 0.000 0.921 142 R CA 0.312 56.447 56.100 0.059 0.000 1.069 142 R CB 0.829 31.156 30.300 0.045 0.000 1.115 142 R HN 0.439 nan 8.270 nan 0.000 0.571 143 I N 1.698 122.324 120.570 0.094 0.000 2.405 143 I HA 0.273 4.443 4.170 -0.000 0.000 0.280 143 I C -0.989 175.205 176.117 0.128 0.000 1.027 143 I CA -0.636 60.737 61.300 0.121 0.000 1.161 143 I CB 1.891 40.007 38.000 0.192 0.000 1.300 143 I HN -0.239 nan 8.210 nan 0.000 0.463 144 V N 4.047 124.013 119.914 0.087 0.000 2.769 144 V HA 0.550 4.670 4.120 -0.000 0.000 0.312 144 V C -0.093 176.074 176.094 0.122 0.000 1.061 144 V CA -0.587 61.749 62.300 0.060 0.000 0.931 144 V CB 2.241 34.062 31.823 -0.004 0.000 1.010 144 V HN 0.707 nan 8.190 nan 0.000 0.433 145 S N 2.004 117.765 115.700 0.102 0.000 2.532 145 S HA 0.421 4.891 4.470 -0.000 0.000 0.301 145 S C 0.249 174.900 174.600 0.084 0.000 1.083 145 S CA -0.545 57.727 58.200 0.121 0.000 1.025 145 S CB 1.439 64.683 63.200 0.072 0.000 1.056 145 S HN 0.730 nan 8.310 nan 0.000 0.494 146 N N 2.187 120.952 118.700 0.110 0.000 2.268 146 N HA 0.451 5.191 4.740 -0.000 0.000 0.204 146 N C 0.497 176.135 175.510 0.214 0.000 1.124 146 N CA 0.836 53.944 53.050 0.096 0.000 0.838 146 N CB 0.024 38.492 38.487 -0.032 0.000 0.994 146 N HN 1.019 nan 8.380 nan 0.000 0.489 147 A N -0.808 122.130 122.820 0.196 0.000 6.058 147 A HA -0.103 4.217 4.320 -0.000 0.000 0.237 147 A C 0.119 177.855 177.584 0.253 0.000 2.308 147 A CA 0.392 52.544 52.037 0.192 0.000 0.701 147 A CB -1.995 17.100 19.000 0.159 0.000 0.931 147 A HN 0.758 nan 8.150 nan 0.000 0.347 148 S N -2.337 113.443 115.700 0.132 0.000 2.671 148 S HA 0.593 5.063 4.470 -0.000 0.000 0.299 148 S C 1.022 175.453 174.600 -0.282 0.000 1.116 148 S CA 0.079 58.197 58.200 -0.137 0.000 0.912 148 S CB 1.219 64.370 63.200 -0.082 0.000 1.130 148 S HN 1.888 nan 8.310 nan 0.000 0.501 149 C N 1.110 120.060 119.300 -0.583 0.000 2.432 149 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 149 C C 2.755 177.712 174.990 -0.056 0.000 1.249 149 C CA 1.266 60.066 59.018 -0.365 0.000 1.725 149 C CB -1.928 25.631 27.740 -0.301 0.000 2.028 149 C HN 0.980 nan 8.230 nan 0.000 0.477 150 T N 0.418 114.945 114.554 -0.044 0.000 2.942 150 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 150 T C 1.839 176.533 174.700 -0.011 0.000 1.062 150 T CA 1.769 63.870 62.100 0.002 0.000 1.139 150 T CB -0.429 68.462 68.868 0.038 0.000 0.883 150 T HN 0.566 nan 8.240 nan 0.000 0.468 151 T N 2.450 116.992 114.554 -0.020 0.000 2.788 151 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 151 T C 2.028 176.699 174.700 -0.048 0.000 1.044 151 T CA 0.761 62.836 62.100 -0.043 0.000 1.139 151 T CB -0.291 68.554 68.868 -0.039 0.000 0.867 151 T HN 0.308 nan 8.240 nan 0.000 0.454 152 N N 0.458 119.174 118.700 0.027 0.000 2.223 152 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 152 N C 1.993 177.533 175.510 0.051 0.000 1.016 152 N CA 0.917 54.008 53.050 0.069 0.000 0.863 152 N CB -0.272 38.356 38.487 0.236 0.000 0.983 152 N HN 0.406 nan 8.380 nan 0.000 0.429 153 c N 0.003 118.631 118.600 0.046 0.000 2.429 153 c HA -0.031 4.539 4.570 -0.000 0.000 0.277 153 c C 2.547 176.633 174.090 -0.007 0.000 1.262 153 c CA 0.121 56.470 56.329 0.032 0.000 1.733 153 c CB -0.819 41.706 42.510 0.024 0.000 2.010 153 c HN 0.375 nan 8.230 nan 0.000 0.483 154 I N -0.190 120.363 120.570 -0.029 0.000 3.526 154 I HA 0.165 4.335 4.170 -0.000 0.000 0.294 154 I C 2.006 178.100 176.117 -0.038 0.000 1.229 154 I CA 0.719 61.994 61.300 -0.041 0.000 1.408 154 I CB -0.400 37.575 38.000 -0.042 0.000 1.127 154 I HN 0.220 nan 8.210 nan 0.000 0.439 155 I N 1.859 122.392 120.570 -0.062 0.000 2.163 155 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 155 I C -0.427 175.706 176.117 0.027 0.000 1.085 155 I CA 1.543 62.814 61.300 -0.047 0.000 1.347 155 I CB -1.733 36.051 38.000 -0.361 0.000 1.044 155 I HN 0.182 nan 8.210 nan 0.000 0.408 156 P HA -0.120 nan 4.420 nan 0.000 0.215 156 P C 1.978 179.151 177.300 -0.211 0.000 1.153 156 P CA 1.181 64.246 63.100 -0.057 0.000 0.853 156 P CB 0.014 31.701 31.700 -0.021 0.000 0.788 157 V N -0.539 119.289 119.914 -0.143 0.000 2.343 157 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 157 V C 2.327 178.370 176.094 -0.085 0.000 1.051 157 V CA 1.621 63.839 62.300 -0.137 0.000 1.036 157 V CB -1.079 30.692 31.823 -0.086 0.000 0.654 157 V HN 0.040 nan 8.190 nan 0.000 0.451 158 I N -0.589 119.961 120.570 -0.032 0.000 2.226 158 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 158 I C 2.653 178.731 176.117 -0.064 0.000 1.100 158 I CA 1.374 62.651 61.300 -0.038 0.000 1.374 158 I CB -0.469 37.509 38.000 -0.037 0.000 1.057 158 I HN 0.184 nan 8.210 nan 0.000 0.413 159 K N 1.251 121.681 120.400 0.049 0.000 2.001 159 K HA -0.187 4.133 4.320 -0.000 0.000 0.214 159 K C 2.174 178.780 176.600 0.009 0.000 1.050 159 K CA 1.854 58.222 56.287 0.134 0.000 0.934 159 K CB -0.637 32.061 32.500 0.331 0.000 0.718 159 K HN 0.262 nan 8.250 nan 0.000 0.443 160 L N 0.851 122.008 121.223 -0.110 0.000 2.013 160 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 160 L C 2.519 179.304 176.870 -0.141 0.000 1.073 160 L CA 1.369 56.113 54.840 -0.160 0.000 0.753 160 L CB -0.418 41.475 42.059 -0.277 0.000 0.890 160 L HN 0.184 nan 8.230 nan 0.000 0.432 161 L N -1.053 120.118 121.223 -0.087 0.000 2.156 161 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 161 L C 2.191 179.049 176.870 -0.019 0.000 1.095 161 L CA 0.961 55.788 54.840 -0.022 0.000 0.770 161 L CB -0.562 41.549 42.059 0.087 0.000 0.914 161 L HN 0.273 nan 8.230 nan 0.000 0.439 162 D N 0.340 120.731 120.400 -0.016 0.000 2.117 162 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 162 D C 1.703 178.004 176.300 0.001 0.000 0.982 162 D CA 1.211 55.233 54.000 0.037 0.000 0.828 162 D CB 0.093 40.919 40.800 0.042 0.000 0.967 162 D HN 0.138 nan 8.370 nan 0.000 0.464 163 D N -0.506 119.872 120.400 -0.036 0.000 2.178 163 D HA -0.071 4.568 4.640 -0.000 0.000 0.201 163 D C 1.767 177.989 176.300 -0.131 0.000 0.980 163 D CA 1.303 55.277 54.000 -0.043 0.000 0.842 163 D CB -0.256 40.539 40.800 -0.007 0.000 0.948 163 D HN 0.320 nan 8.370 nan 0.000 0.472 164 A N -1.113 121.515 122.820 -0.320 0.000 1.943 164 A HA 0.006 4.326 4.320 -0.000 0.000 0.213 164 A C 1.275 178.593 177.584 -0.443 0.000 1.181 164 A CA 0.645 52.330 52.037 -0.587 0.000 0.653 164 A CB -0.190 18.058 19.000 -1.254 0.000 0.833 164 A HN 0.342 nan 8.150 nan 0.000 0.451 165 Y N -1.594 118.722 120.300 0.026 0.000 2.476 165 Y HA 0.405 4.955 4.550 -0.000 0.000 0.261 165 Y C 1.178 177.106 175.900 0.045 0.000 1.077 165 Y CA -0.153 57.965 58.100 0.029 0.000 1.240 165 Y CB 0.589 39.058 38.460 0.015 0.000 1.317 165 Y HN 0.356 nan 8.280 nan 0.000 0.540 166 G N 2.685 111.581 108.800 0.162 0.000 2.684 166 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.229 166 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.229 166 G C -0.542 174.453 174.900 0.159 0.000 0.927 166 G CA -0.439 44.750 45.100 0.148 0.000 1.147 166 G HN 0.314 nan 8.290 nan 0.000 0.402 167 I N 1.541 122.214 120.570 0.172 0.000 2.496 167 I HA 0.138 4.308 4.170 -0.000 0.000 0.285 167 I C 1.478 177.677 176.117 0.138 0.000 1.080 167 I CA -0.054 61.290 61.300 0.074 0.000 1.404 167 I CB 0.869 38.808 38.000 -0.102 0.000 1.403 167 I HN 0.679 nan 8.210 nan 0.000 0.539 168 E N 3.447 123.665 120.200 0.029 0.000 2.110 168 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 168 E C 0.169 176.747 176.600 -0.037 0.000 0.950 168 E CA 0.467 56.895 56.400 0.047 0.000 0.840 168 E CB 0.365 30.067 29.700 0.003 0.000 0.809 168 E HN 0.732 nan 8.360 nan 0.000 0.465 169 S N -0.367 115.223 115.700 -0.184 0.000 2.588 169 S HA 0.751 5.221 4.470 -0.000 0.000 0.275 169 S C -0.316 173.932 174.600 -0.585 0.000 1.130 169 S CA -0.623 57.385 58.200 -0.320 0.000 0.855 169 S CB 2.359 65.437 63.200 -0.203 0.000 1.116 169 S HN 0.182 nan 8.310 nan 0.000 0.472 170 G N -0.492 107.694 108.800 -1.023 0.000 2.696 170 G HA2 0.682 4.642 3.960 -0.000 0.000 0.295 170 G HA3 0.682 4.642 3.960 -0.000 0.000 0.295 170 G C -1.484 172.768 174.900 -1.080 0.000 1.398 170 G CA -0.638 43.582 45.100 -1.468 0.000 0.920 170 G HN 0.873 nan 8.290 nan 0.000 0.492 171 T N -0.538 113.689 114.554 -0.545 0.000 2.993 171 T HA 0.594 4.944 4.350 -0.000 0.000 0.312 171 T C -1.304 173.359 174.700 -0.062 0.000 1.115 171 T CA -0.294 61.679 62.100 -0.211 0.000 1.027 171 T CB 1.579 70.351 68.868 -0.161 0.000 1.116 171 T HN 0.825 nan 8.240 nan 0.000 0.464 172 V N 3.457 123.390 119.914 0.031 0.000 2.709 172 V HA 0.674 4.794 4.120 -0.000 0.000 0.308 172 V C -0.080 176.016 176.094 0.003 0.000 1.062 172 V CA -0.887 61.434 62.300 0.035 0.000 0.901 172 V CB 2.158 34.037 31.823 0.094 0.000 1.003 172 V HN 0.953 nan 8.190 nan 0.000 0.425 173 T N 2.335 116.870 114.554 -0.032 0.000 2.797 173 T HA 0.525 4.874 4.350 -0.000 0.000 0.279 173 T C -0.121 174.531 174.700 -0.079 0.000 0.991 173 T CA -0.322 61.753 62.100 -0.042 0.000 0.979 173 T CB 1.493 70.334 68.868 -0.045 0.000 0.943 173 T HN 0.740 nan 8.240 nan 0.000 0.444 174 T N 3.625 118.124 114.554 -0.092 0.000 2.771 174 T HA 0.491 4.840 4.350 -0.000 0.000 0.281 174 T C 0.222 174.806 174.700 -0.193 0.000 0.982 174 T CA -0.491 61.489 62.100 -0.202 0.000 0.978 174 T CB 0.372 69.051 68.868 -0.315 0.000 0.930 174 T HN 0.433 nan 8.240 nan 0.000 0.447 175 I N 4.805 125.265 120.570 -0.184 0.000 2.282 175 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 175 I C 0.560 176.624 176.117 -0.088 0.000 1.090 175 I CA -0.686 60.562 61.300 -0.088 0.000 1.231 175 I CB 0.110 38.090 38.000 -0.035 0.000 1.434 175 I HN 0.492 nan 8.210 nan 0.000 0.487 176 H N 3.850 122.939 119.070 0.032 0.000 2.562 176 H HA 0.240 4.796 4.556 -0.000 0.000 0.352 176 H C 0.551 175.908 175.328 0.049 0.000 1.125 176 H CA -0.103 55.968 56.048 0.038 0.000 1.379 176 H CB 1.687 31.462 29.762 0.022 0.000 1.464 176 H HN 0.578 nan 8.280 nan 0.000 0.563 177 S N 1.288 117.106 115.700 0.197 0.000 2.646 177 S HA 0.413 4.882 4.470 -0.000 0.000 0.273 177 S C 0.432 175.096 174.600 0.107 0.000 1.168 177 S CA -0.523 57.755 58.200 0.130 0.000 1.013 177 S CB 0.656 63.922 63.200 0.110 0.000 1.098 177 S HN 0.724 nan 8.310 nan 0.000 0.544 178 A N 1.799 124.663 122.820 0.074 0.000 2.752 178 A HA 0.455 4.774 4.320 -0.000 0.000 0.292 178 A C 0.367 177.987 177.584 0.060 0.000 1.597 178 A CA -0.258 51.814 52.037 0.058 0.000 1.241 178 A CB -1.419 17.607 19.000 0.045 0.000 1.061 178 A HN 0.928 nan 8.150 nan 0.000 0.576 179 M N 1.551 121.182 119.600 0.052 0.000 3.007 179 M HA 0.720 5.200 4.480 -0.000 0.000 0.306 179 M C -0.702 175.638 176.300 0.066 0.000 1.315 179 M CA -0.269 55.056 55.300 0.042 0.000 0.883 179 M CB 0.724 33.306 32.600 -0.030 0.000 1.944 179 M HN 0.802 nan 8.290 nan 0.000 0.501 191 P HA 0.331 nan 4.420 nan 0.000 0.276 191 P C -1.225 176.076 177.300 0.002 0.000 1.243 191 P CA -0.245 62.856 63.100 0.001 0.000 0.768 191 P CB 1.283 32.984 31.700 0.000 0.000 0.856 192 D N 2.796 123.197 120.400 0.002 0.000 2.380 192 D HA 0.089 4.729 4.640 -0.000 0.000 0.230 192 D C 1.043 177.345 176.300 0.003 0.000 1.154 192 D CA -0.377 53.626 54.000 0.004 0.000 0.859 192 D CB 0.907 41.710 40.800 0.005 0.000 1.045 192 D HN 0.279 nan 8.370 nan 0.000 0.495 193 L N 3.516 124.742 121.223 0.004 0.000 2.456 193 L HA -0.027 4.313 4.340 -0.000 0.000 0.224 193 L C 2.303 179.175 176.870 0.005 0.000 1.148 193 L CA 0.632 55.474 54.840 0.004 0.000 0.825 193 L CB 0.050 42.111 42.059 0.004 0.000 0.937 193 L HN 0.274 nan 8.230 nan 0.000 0.450 194 R N -0.682 119.821 120.500 0.006 0.000 2.200 194 R HA 0.005 4.345 4.340 -0.000 0.000 0.208 194 R C 2.037 178.341 176.300 0.007 0.000 1.033 194 R CA 0.308 56.413 56.100 0.008 0.000 1.000 194 R CB -0.068 30.239 30.300 0.011 0.000 0.906 194 R HN 0.329 nan 8.270 nan 0.000 0.462 195 R N -0.005 120.499 120.500 0.005 0.000 2.235 195 R HA -0.016 4.324 4.340 -0.000 0.000 0.213 195 R C 1.576 177.876 176.300 0.001 0.000 1.059 195 R CA 1.117 57.218 56.100 0.003 0.000 0.997 195 R CB -0.084 30.216 30.300 0.000 0.000 0.884 195 R HN 0.123 nan 8.270 nan 0.000 0.462 196 T N 0.874 115.429 114.554 0.001 0.000 2.915 196 T HA -0.032 4.318 4.350 -0.000 0.000 0.269 196 T C 0.805 175.506 174.700 0.002 0.000 1.071 196 T CA 0.928 63.028 62.100 -0.000 0.000 1.132 196 T CB 0.028 68.896 68.868 0.000 0.000 0.878 196 T HN 0.097 nan 8.240 nan 0.000 0.479 197 R N 1.829 122.331 120.500 0.005 0.000 2.308 197 R HA 0.600 4.940 4.340 -0.000 0.000 0.305 197 R C -0.090 176.215 176.300 0.008 0.000 1.053 197 R CA -0.391 55.713 56.100 0.006 0.000 0.957 197 R CB 0.310 30.615 30.300 0.008 0.000 1.022 197 R HN 0.195 nan 8.270 nan 0.000 0.461 198 A N 2.242 125.067 122.820 0.008 0.000 2.492 198 A HA 0.305 4.625 4.320 -0.000 0.000 0.254 198 A C 1.383 178.975 177.584 0.012 0.000 1.091 198 A CA 0.405 52.447 52.037 0.008 0.000 0.768 198 A CB 0.277 19.281 19.000 0.007 0.000 1.028 198 A HN 0.881 nan 8.150 nan 0.000 0.498 199 A N 2.515 125.343 122.820 0.014 0.000 2.024 199 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 199 A C 2.226 179.822 177.584 0.020 0.000 1.164 199 A CA 2.101 54.150 52.037 0.020 0.000 0.643 199 A CB -0.448 18.566 19.000 0.023 0.000 0.806 199 A HN 0.787 nan 8.150 nan 0.000 0.451 200 S N -0.370 115.340 115.700 0.016 0.000 2.522 200 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 200 S C 2.023 176.632 174.600 0.015 0.000 0.986 200 S CA 1.191 59.400 58.200 0.015 0.000 0.929 200 S CB -0.078 63.128 63.200 0.011 0.000 0.769 200 S HN 0.863 nan 8.310 nan 0.000 0.529 201 Q N -0.120 119.689 119.800 0.015 0.000 2.462 201 Q HA 0.314 4.654 4.340 -0.000 0.000 0.224 201 Q C 0.501 176.511 176.000 0.017 0.000 0.911 201 Q CA 0.365 56.176 55.803 0.014 0.000 0.925 201 Q CB -0.213 28.531 28.738 0.011 0.000 1.063 201 Q HN 0.215 nan 8.270 nan 0.000 0.572 202 S N 0.878 116.589 115.700 0.018 0.000 2.687 202 S HA 0.565 5.035 4.470 -0.000 0.000 0.283 202 S C 0.084 174.699 174.600 0.024 0.000 1.170 202 S CA -0.691 57.520 58.200 0.019 0.000 1.008 202 S CB 0.960 64.171 63.200 0.017 0.000 1.026 202 S HN 0.213 nan 8.310 nan 0.000 0.541 203 I N 2.208 122.793 120.570 0.024 0.000 2.396 203 I HA 0.271 4.440 4.170 -0.000 0.000 0.289 203 I C -0.627 175.506 176.117 0.027 0.000 1.056 203 I CA 0.264 61.581 61.300 0.028 0.000 1.365 203 I CB 0.189 38.204 38.000 0.024 0.000 1.407 203 I HN 0.366 nan 8.210 nan 0.000 0.509 204 I N 8.822 129.412 120.570 0.033 0.000 2.382 204 I HA 0.328 4.498 4.170 -0.000 0.000 0.285 204 I C -2.295 173.844 176.117 0.036 0.000 1.007 204 I CA -2.088 59.230 61.300 0.030 0.000 1.142 204 I CB 1.439 39.456 38.000 0.029 0.000 1.289 204 I HN 0.254 nan 8.210 nan 0.000 0.453 205 P HA 0.066 nan 4.420 nan 0.000 0.266 205 P C -0.832 176.489 177.300 0.035 0.000 1.195 205 P CA -0.015 63.105 63.100 0.034 0.000 0.768 205 P CB 0.651 32.366 31.700 0.025 0.000 0.838 206 V N -0.528 119.413 119.914 0.045 0.000 3.007 206 V HA 0.560 4.680 4.120 -0.000 0.000 0.311 206 V C -0.738 175.379 176.094 0.039 0.000 1.120 206 V CA -1.075 61.246 62.300 0.035 0.000 0.980 206 V CB 2.337 34.177 31.823 0.028 0.000 1.033 206 V HN 0.210 nan 8.190 nan 0.000 0.429 207 D N 1.672 122.086 120.400 0.023 0.000 2.341 207 D HA 0.522 5.162 4.640 -0.000 0.000 0.245 207 D C -0.048 176.272 176.300 0.033 0.000 1.106 207 D CA 0.405 54.420 54.000 0.027 0.000 0.905 207 D CB 1.738 42.548 40.800 0.017 0.000 1.202 207 D HN 0.911 nan 8.370 nan 0.000 0.426 208 T N -0.249 114.333 114.554 0.047 0.000 2.933 208 T HA 0.292 4.642 4.350 -0.000 0.000 0.305 208 T C -0.246 174.485 174.700 0.051 0.000 1.092 208 T CA -0.803 61.336 62.100 0.064 0.000 1.008 208 T CB 0.808 69.736 68.868 0.100 0.000 1.102 208 T HN 0.210 nan 8.240 nan 0.000 0.469 209 K N 3.883 124.310 120.400 0.045 0.000 2.498 209 K HA 0.184 4.504 4.320 -0.000 0.000 0.207 209 K C 1.273 177.898 176.600 0.042 0.000 1.033 209 K CA -0.338 55.974 56.287 0.040 0.000 1.138 209 K CB 0.379 32.898 32.500 0.030 0.000 0.860 209 K HN 0.321 nan 8.250 nan 0.000 0.490 210 L N 1.823 123.075 121.223 0.049 0.000 2.012 210 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 210 L C 2.207 179.092 176.870 0.026 0.000 1.073 210 L CA 1.995 56.855 54.840 0.035 0.000 0.748 210 L CB -0.660 41.422 42.059 0.039 0.000 0.891 210 L HN 0.252 nan 8.230 nan 0.000 0.431 211 A N -0.565 122.290 122.820 0.059 0.000 1.858 211 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 211 A C 2.485 180.105 177.584 0.060 0.000 1.190 211 A CA 2.121 54.205 52.037 0.079 0.000 0.617 211 A CB -1.347 17.743 19.000 0.150 0.000 0.827 211 A HN 0.596 nan 8.150 nan 0.000 0.443 212 A N -0.487 122.372 122.820 0.064 0.000 1.915 212 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 212 A C 2.464 180.080 177.584 0.053 0.000 1.198 212 A CA 2.531 54.604 52.037 0.059 0.000 0.647 212 A CB -1.611 17.419 19.000 0.050 0.000 0.825 212 A HN 0.925 nan 8.150 nan 0.000 0.456 213 G N -0.815 108.008 108.800 0.038 0.000 2.422 213 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.218 213 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.218 213 G C 1.520 176.446 174.900 0.043 0.000 1.146 213 G CA 1.114 46.235 45.100 0.035 0.000 0.769 213 G HN 0.503 nan 8.290 nan 0.000 0.547 214 I N 0.350 120.924 120.570 0.007 0.000 2.277 214 I HA -0.083 4.087 4.170 -0.000 0.000 0.243 214 I C 2.992 179.208 176.117 0.165 0.000 1.094 214 I CA 1.125 62.433 61.300 0.013 0.000 1.393 214 I CB -0.370 37.440 38.000 -0.317 0.000 1.078 214 I HN 0.054 nan 8.210 nan 0.000 0.417 215 T N 0.577 115.202 114.554 0.119 0.000 2.580 215 T HA -0.257 4.093 4.350 -0.000 0.000 0.265 215 T C 2.038 176.819 174.700 0.134 0.000 1.063 215 T CA 1.640 63.843 62.100 0.171 0.000 1.170 215 T CB -0.302 68.651 68.868 0.141 0.000 0.863 215 T HN 0.238 nan 8.240 nan 0.000 0.418 216 R N -0.477 120.080 120.500 0.094 0.000 2.134 216 R HA -0.162 4.178 4.340 -0.000 0.000 0.248 216 R C 2.233 178.550 176.300 0.028 0.000 1.143 216 R CA 2.040 58.174 56.100 0.058 0.000 0.957 216 R CB -0.572 29.763 30.300 0.059 0.000 0.867 216 R HN 0.392 nan 8.270 nan 0.000 0.441 217 F N -0.523 119.354 119.950 -0.122 0.000 2.234 217 F HA 0.017 4.544 4.527 -0.000 0.000 0.296 217 F C 0.264 175.790 175.800 -0.458 0.000 1.089 217 F CA 0.832 58.646 58.000 -0.310 0.000 1.343 217 F CB 0.420 39.168 39.000 -0.421 0.000 1.040 217 F HN -0.188 nan 8.300 nan 0.000 0.498 218 F N 1.102 121.152 119.950 0.167 0.000 2.453 218 F HA 0.377 4.904 4.527 -0.000 0.000 0.358 218 F C -1.991 173.788 175.800 -0.035 0.000 1.129 218 F CA -2.700 55.314 58.000 0.025 0.000 1.200 218 F CB 0.346 39.428 39.000 0.137 0.000 1.431 218 F HN -0.191 nan 8.300 nan 0.000 0.503 219 P HA -0.184 nan 4.420 nan 0.000 0.225 219 P C 1.596 178.901 177.300 0.008 0.000 1.148 219 P CA 0.889 64.012 63.100 0.038 0.000 0.779 219 P CB 0.125 31.819 31.700 -0.009 0.000 0.780 220 Q N -0.765 118.976 119.800 -0.097 0.000 2.508 220 Q HA -0.105 4.235 4.340 -0.000 0.000 0.214 220 Q C 0.955 176.852 176.000 -0.172 0.000 0.979 220 Q CA 1.370 57.056 55.803 -0.195 0.000 0.911 220 Q CB -1.142 27.399 28.738 -0.328 0.000 0.969 220 Q HN 0.348 nan 8.270 nan 0.000 0.504 221 F N 0.826 120.879 119.950 0.171 0.000 2.664 221 F HA 0.258 4.784 4.527 -0.000 0.000 0.303 221 F C 0.576 176.493 175.800 0.195 0.000 1.092 221 F CA -1.021 57.105 58.000 0.209 0.000 1.305 221 F CB 0.294 39.485 39.000 0.318 0.000 1.054 221 F HN -0.049 nan 8.300 nan 0.000 0.565 222 N N 2.300 121.161 118.700 0.269 0.000 2.217 222 N HA -0.182 4.557 4.740 -0.000 0.000 0.268 222 N C 0.301 175.915 175.510 0.173 0.000 1.290 222 N CA 1.254 54.416 53.050 0.186 0.000 0.831 222 N CB 0.104 38.658 38.487 0.113 0.000 1.057 222 N HN 0.356 nan 8.380 nan 0.000 0.481 223 D N 0.706 121.198 120.400 0.153 0.000 3.059 223 D HA -0.192 4.447 4.640 -0.000 0.000 0.220 223 D C 0.039 176.414 176.300 0.126 0.000 1.169 223 D CA 0.782 54.853 54.000 0.119 0.000 0.902 223 D CB -0.089 40.762 40.800 0.085 0.000 1.116 223 D HN 0.617 nan 8.370 nan 0.000 0.417 224 R N -0.707 119.910 120.500 0.195 0.000 2.616 224 R HA 0.260 4.600 4.340 -0.000 0.000 0.427 224 R C -0.387 175.945 176.300 0.055 0.000 1.030 224 R CA -0.103 56.079 56.100 0.137 0.000 1.133 224 R CB 0.513 30.947 30.300 0.224 0.000 1.444 224 R HN 0.030 nan 8.270 nan 0.000 0.578 225 F N 0.557 120.526 119.950 0.032 0.000 2.605 225 F HA 0.339 4.866 4.527 -0.000 0.000 0.320 225 F C -0.390 175.419 175.800 0.016 0.000 1.159 225 F CA -0.643 57.358 58.000 0.002 0.000 0.999 225 F CB 1.970 40.987 39.000 0.028 0.000 1.258 225 F HN -0.227 nan 8.300 nan 0.000 0.464 226 E N 2.262 122.562 120.200 0.167 0.000 2.392 226 E HA 0.894 5.244 4.350 -0.000 0.000 0.269 226 E C -1.429 175.256 176.600 0.141 0.000 0.924 226 E CA -1.258 55.218 56.400 0.128 0.000 0.784 226 E CB 2.500 32.225 29.700 0.042 0.000 1.292 226 E HN 0.596 nan 8.360 nan 0.000 0.447 227 A N 1.251 124.132 122.820 0.100 0.000 2.566 227 A HA 0.678 4.998 4.320 -0.000 0.000 0.297 227 A C -0.815 176.801 177.584 0.053 0.000 1.059 227 A CA -0.738 51.348 52.037 0.082 0.000 0.691 227 A CB 0.799 19.858 19.000 0.099 0.000 1.282 227 A HN 0.572 nan 8.150 nan 0.000 0.401 228 I N -1.263 119.329 120.570 0.036 0.000 3.133 228 I HA 1.025 5.195 4.170 -0.000 0.000 0.311 228 I C -0.106 176.033 176.117 0.037 0.000 1.072 228 I CA -1.221 60.099 61.300 0.034 0.000 1.015 228 I CB 2.277 40.289 38.000 0.021 0.000 1.233 228 I HN 1.089 nan 8.210 nan 0.000 0.473 229 A N 1.920 124.772 122.820 0.054 0.000 2.594 229 A HA 0.809 5.128 4.320 -0.000 0.000 0.295 229 A C -0.945 176.690 177.584 0.085 0.000 1.071 229 A CA -0.328 51.756 52.037 0.079 0.000 0.685 229 A CB 1.691 20.799 19.000 0.180 0.000 1.285 229 A HN 1.407 nan 8.150 nan 0.000 0.405 230 V N -1.435 118.533 119.914 0.089 0.000 3.102 230 V HA 0.876 4.996 4.120 -0.000 0.000 0.312 230 V C -0.631 175.538 176.094 0.125 0.000 1.135 230 V CA -1.115 61.235 62.300 0.083 0.000 1.022 230 V CB 1.935 33.786 31.823 0.045 0.000 1.056 230 V HN 0.953 nan 8.190 nan 0.000 0.436 231 R N 0.806 121.367 120.500 0.102 0.000 2.599 231 R HA 0.857 5.197 4.340 -0.000 0.000 0.295 231 R C -0.940 175.406 176.300 0.076 0.000 0.963 231 R CA -0.562 55.605 56.100 0.111 0.000 0.883 231 R CB 2.198 32.548 30.300 0.084 0.000 1.171 231 R HN 1.009 nan 8.270 nan 0.000 0.450 232 V N -0.304 119.658 119.914 0.080 0.000 3.074 232 V HA 0.669 4.788 4.120 -0.000 0.000 0.314 232 V C -2.536 173.594 176.094 0.061 0.000 1.117 232 V CA -2.448 59.889 62.300 0.062 0.000 1.014 232 V CB 2.210 34.070 31.823 0.061 0.000 1.057 232 V HN 0.676 nan 8.190 nan 0.000 0.438 233 P HA 0.279 nan 4.420 nan 0.000 0.225 233 P C -0.114 177.211 177.300 0.042 0.000 1.830 233 P CA 0.207 63.332 63.100 0.042 0.000 1.051 233 P CB -0.297 31.422 31.700 0.031 0.000 1.929 234 T N -0.541 114.045 114.554 0.054 0.000 2.940 234 T HA 0.650 5.000 4.350 -0.000 0.000 0.288 234 T C 0.799 175.526 174.700 0.045 0.000 1.045 234 T CA -0.824 61.307 62.100 0.051 0.000 1.018 234 T CB 0.871 69.784 68.868 0.075 0.000 1.151 234 T HN -0.030 nan 8.240 nan 0.000 0.529 235 I N 0.058 120.646 120.570 0.030 0.000 3.488 235 I HA 0.279 4.449 4.170 -0.000 0.000 0.259 235 I C 1.434 177.573 176.117 0.038 0.000 1.247 235 I CA -1.180 60.131 61.300 0.017 0.000 0.812 235 I CB -0.396 37.596 38.000 -0.013 0.000 1.672 235 I HN 0.719 nan 8.210 nan 0.000 0.819 236 N N 0.153 118.864 118.700 0.018 0.000 2.734 236 N HA -0.058 4.682 4.740 -0.000 0.000 0.201 236 N C -0.482 175.093 175.510 0.107 0.000 1.458 236 N CA 0.262 53.339 53.050 0.045 0.000 0.931 236 N CB -1.065 37.409 38.487 -0.022 0.000 1.119 236 N HN 0.409 nan 8.380 nan 0.000 0.454 237 V N 0.341 120.331 119.914 0.128 0.000 2.495 237 V HA 0.265 4.385 4.120 -0.000 0.000 0.298 237 V C 0.204 176.431 176.094 0.223 0.000 1.031 237 V CA -0.729 61.685 62.300 0.190 0.000 0.871 237 V CB 1.829 33.768 31.823 0.193 0.000 0.988 237 V HN 0.071 nan 8.190 nan 0.000 0.432 238 T N 4.076 118.761 114.554 0.218 0.000 2.875 238 T HA 0.663 5.012 4.350 -0.000 0.000 0.284 238 T C 0.095 174.901 174.700 0.177 0.000 0.995 238 T CA -0.191 61.995 62.100 0.144 0.000 1.060 238 T CB 1.490 70.388 68.868 0.049 0.000 0.967 238 T HN 0.919 nan 8.240 nan 0.000 0.476 239 A N 3.489 126.336 122.820 0.045 0.000 2.304 239 A HA 0.754 5.074 4.320 -0.000 0.000 0.323 239 A C -0.406 177.042 177.584 -0.226 0.000 1.195 239 A CA -0.712 51.208 52.037 -0.195 0.000 0.826 239 A CB 0.277 19.097 19.000 -0.300 0.000 1.184 239 A HN 0.857 nan 8.150 nan 0.000 0.496 240 I N 2.373 122.785 120.570 -0.264 0.000 2.382 240 I HA 0.232 4.402 4.170 -0.000 0.000 0.286 240 I C -0.872 175.114 176.117 -0.217 0.000 1.002 240 I CA -0.522 60.656 61.300 -0.203 0.000 1.135 240 I CB 1.901 39.812 38.000 -0.149 0.000 1.288 240 I HN 0.611 nan 8.210 nan 0.000 0.448 241 D N 7.742 128.040 120.400 -0.170 0.000 2.443 241 D HA 0.277 4.917 4.640 -0.000 0.000 0.221 241 D C -1.152 175.087 176.300 -0.102 0.000 1.097 241 D CA -0.393 53.515 54.000 -0.154 0.000 0.865 241 D CB 1.133 41.851 40.800 -0.137 0.000 1.034 241 D HN 0.241 nan 8.370 nan 0.000 0.511 242 L N 3.021 124.187 121.223 -0.095 0.000 2.272 242 L HA 0.485 4.825 4.340 -0.000 0.000 0.289 242 L C -0.845 175.983 176.870 -0.070 0.000 1.032 242 L CA -0.144 54.664 54.840 -0.054 0.000 0.810 242 L CB 1.569 43.612 42.059 -0.027 0.000 1.205 242 L HN 0.185 nan 8.230 nan 0.000 0.422 243 S N 4.963 120.612 115.700 -0.085 0.000 2.601 243 S HA 0.610 5.080 4.470 -0.000 0.000 0.312 243 S C -0.625 173.876 174.600 -0.165 0.000 1.107 243 S CA -0.617 57.516 58.200 -0.111 0.000 1.129 243 S CB 1.008 64.143 63.200 -0.108 0.000 0.982 243 S HN 0.600 nan 8.310 nan 0.000 0.469 244 V N 1.041 120.868 119.914 -0.144 0.000 2.715 244 V HA 0.865 4.985 4.120 -0.000 0.000 0.310 244 V C 0.154 176.166 176.094 -0.136 0.000 1.054 244 V CA -0.923 61.260 62.300 -0.195 0.000 0.928 244 V CB 1.414 33.134 31.823 -0.171 0.000 1.007 244 V HN 0.725 nan 8.190 nan 0.000 0.437 245 T N 1.842 116.307 114.554 -0.147 0.000 2.856 245 T HA 0.739 5.089 4.350 -0.000 0.000 0.292 245 T C -0.031 174.648 174.700 -0.034 0.000 0.980 245 T CA -0.172 61.884 62.100 -0.073 0.000 1.091 245 T CB 1.157 69.979 68.868 -0.077 0.000 0.936 245 T HN 1.750 nan 8.240 nan 0.000 0.503 246 V N 0.921 120.858 119.914 0.038 0.000 3.046 246 V HA 0.579 4.699 4.120 -0.000 0.000 0.316 246 V C 0.884 177.068 176.094 0.149 0.000 1.104 246 V CA -1.220 61.135 62.300 0.091 0.000 1.006 246 V CB 1.835 33.717 31.823 0.099 0.000 1.058 246 V HN 0.868 nan 8.190 nan 0.000 0.440 247 K N 0.404 120.888 120.400 0.140 0.000 2.021 247 K HA 0.126 4.446 4.320 -0.000 0.000 0.205 247 K C 0.573 177.298 176.600 0.207 0.000 1.047 247 K CA 0.730 57.085 56.287 0.113 0.000 0.943 247 K CB -0.116 32.437 32.500 0.088 0.000 0.725 247 K HN 0.605 nan 8.250 nan 0.000 0.439 248 K N 2.087 122.610 120.400 0.205 0.000 2.336 248 K HA 0.076 4.396 4.320 -0.000 0.000 0.262 248 K C -2.471 174.178 176.600 0.081 0.000 0.992 248 K CA -1.378 55.013 56.287 0.172 0.000 0.927 248 K CB -0.035 32.585 32.500 0.201 0.000 0.956 248 K HN -0.046 nan 8.250 nan 0.000 0.495 249 P HA 0.151 nan 4.420 nan 0.000 0.296 249 P C -1.032 176.087 177.300 -0.301 0.000 1.306 249 P CA -0.550 62.346 63.100 -0.339 0.000 0.818 249 P CB 1.227 32.825 31.700 -0.170 0.000 0.969 250 V N 0.175 119.839 119.914 -0.415 0.000 3.130 250 V HA 0.705 4.824 4.120 -0.000 0.000 0.310 250 V C -0.617 175.310 176.094 -0.279 0.000 1.158 250 V CA -1.126 60.947 62.300 -0.379 0.000 1.029 250 V CB 2.360 33.786 31.823 -0.662 0.000 1.057 250 V HN 0.242 nan 8.190 nan 0.000 0.436 251 K N 0.319 120.596 120.400 -0.204 0.000 2.395 251 K HA 0.831 5.150 4.320 -0.000 0.000 0.247 251 K C 0.956 177.491 176.600 -0.110 0.000 0.973 251 K CA -0.153 56.053 56.287 -0.136 0.000 0.828 251 K CB 2.211 34.657 32.500 -0.089 0.000 1.272 251 K HN 0.894 nan 8.250 nan 0.000 0.439 252 A N 1.657 124.431 122.820 -0.077 0.000 1.908 252 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 252 A C 1.574 179.151 177.584 -0.012 0.000 1.181 252 A CA 2.076 54.086 52.037 -0.045 0.000 0.627 252 A CB -0.754 18.229 19.000 -0.029 0.000 0.818 252 A HN 0.911 nan 8.150 nan 0.000 0.445 253 N N 0.241 118.935 118.700 -0.010 0.000 2.309 253 N HA -0.187 4.553 4.740 -0.000 0.000 0.182 253 N C 1.294 176.806 175.510 0.003 0.000 1.018 253 N CA 1.603 54.657 53.050 0.007 0.000 0.876 253 N CB -0.559 37.930 38.487 0.004 0.000 0.972 253 N HN 0.692 nan 8.380 nan 0.000 0.434 254 E N 0.663 120.860 120.200 -0.006 0.000 2.072 254 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 254 E C 2.159 178.799 176.600 0.067 0.000 0.982 254 E CA 0.948 57.360 56.400 0.020 0.000 0.803 254 E CB 0.034 29.738 29.700 0.007 0.000 0.755 254 E HN 0.106 nan 8.360 nan 0.000 0.453 255 V N 2.255 122.195 119.914 0.044 0.000 2.255 255 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 255 V C 1.887 178.026 176.094 0.075 0.000 1.051 255 V CA 1.924 64.285 62.300 0.102 0.000 1.018 255 V CB -0.607 31.235 31.823 0.032 0.000 0.641 255 V HN 0.265 nan 8.190 nan 0.000 0.445 256 N N -0.130 118.602 118.700 0.052 0.000 2.166 256 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 256 N C 1.595 176.989 175.510 -0.193 0.000 1.019 256 N CA 1.201 54.269 53.050 0.029 0.000 0.856 256 N CB -0.479 38.091 38.487 0.138 0.000 0.993 256 N HN 0.393 nan 8.380 nan 0.000 0.426 257 L N 0.522 121.684 121.223 -0.103 0.000 2.109 257 L HA 0.018 4.357 4.340 -0.000 0.000 0.207 257 L C 2.021 178.827 176.870 -0.106 0.000 1.086 257 L CA 0.913 55.676 54.840 -0.128 0.000 0.760 257 L CB -0.667 41.361 42.059 -0.052 0.000 0.910 257 L HN 0.081 nan 8.230 nan 0.000 0.437 258 L N -0.747 120.456 121.223 -0.034 0.000 1.970 258 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 258 L C 2.287 179.121 176.870 -0.059 0.000 1.071 258 L CA 2.042 56.868 54.840 -0.023 0.000 0.751 258 L CB -0.565 41.508 42.059 0.024 0.000 0.889 258 L HN 0.260 nan 8.230 nan 0.000 0.432 259 L N -0.971 120.212 121.223 -0.067 0.000 2.093 259 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 259 L C 2.665 179.461 176.870 -0.123 0.000 1.085 259 L CA 1.551 56.359 54.840 -0.054 0.000 0.755 259 L CB -0.715 41.377 42.059 0.054 0.000 0.904 259 L HN 0.496 nan 8.230 nan 0.000 0.435 260 Q N 0.694 120.245 119.800 -0.415 0.000 2.050 260 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 260 Q C 2.200 178.127 176.000 -0.121 0.000 0.980 260 Q CA 1.585 57.114 55.803 -0.456 0.000 0.840 260 Q CB 0.126 28.422 28.738 -0.737 0.000 0.898 260 Q HN 0.413 nan 8.270 nan 0.000 0.424 261 K N -0.176 120.169 120.400 -0.090 0.000 2.057 261 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 261 K C 2.084 178.720 176.600 0.060 0.000 1.049 261 K CA 1.041 57.324 56.287 -0.007 0.000 0.931 261 K CB -0.171 32.322 32.500 -0.012 0.000 0.714 261 K HN 0.249 nan 8.250 nan 0.000 0.440 262 A N 1.520 124.381 122.820 0.067 0.000 1.972 262 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 262 A C 2.327 180.052 177.584 0.234 0.000 1.169 262 A CA 1.816 53.954 52.037 0.169 0.000 0.635 262 A CB -0.516 18.546 19.000 0.103 0.000 0.810 262 A HN 0.341 nan 8.150 nan 0.000 0.446 263 A N -0.967 121.955 122.820 0.170 0.000 1.968 263 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 263 A C 2.077 179.852 177.584 0.318 0.000 1.169 263 A CA 1.464 53.630 52.037 0.216 0.000 0.638 263 A CB -0.384 18.717 19.000 0.168 0.000 0.812 263 A HN 0.630 nan 8.150 nan 0.000 0.446 264 Q N -0.650 119.289 119.800 0.231 0.000 2.123 264 Q HA 0.044 4.384 4.340 -0.000 0.000 0.199 264 Q C 1.845 177.936 176.000 0.151 0.000 0.966 264 Q CA 1.133 57.059 55.803 0.206 0.000 0.845 264 Q CB -0.134 28.659 28.738 0.090 0.000 0.907 264 Q HN 0.658 nan 8.270 nan 0.000 0.439 265 G N -0.469 108.424 108.800 0.156 0.000 2.754 265 G HA2 0.244 4.204 3.960 -0.000 0.000 0.210 265 G HA3 0.244 4.204 3.960 -0.000 0.000 0.210 265 G C 1.019 176.003 174.900 0.140 0.000 2.092 265 G CA 0.332 45.498 45.100 0.110 0.000 0.766 265 G HN 0.283 nan 8.290 nan 0.000 0.745 266 A N -0.582 122.312 122.820 0.124 0.000 2.015 266 A HA 0.266 4.586 4.320 -0.000 0.000 0.219 266 A C 1.577 179.096 177.584 -0.107 0.000 1.163 266 A CA 0.949 52.987 52.037 0.001 0.000 0.646 266 A CB -0.393 18.596 19.000 -0.019 0.000 0.806 266 A HN 0.315 nan 8.150 nan 0.000 0.448 267 F N -1.066 118.944 119.950 0.100 0.000 2.684 267 F HA 0.228 4.754 4.527 -0.000 0.000 0.298 267 F C 0.709 176.601 175.800 0.153 0.000 1.120 267 F CA -0.742 57.323 58.000 0.108 0.000 1.332 267 F CB -0.331 38.720 39.000 0.086 0.000 0.986 267 F HN 0.278 nan 8.300 nan 0.000 0.524 268 H N 0.107 119.297 119.070 0.201 0.000 3.034 268 H HA 0.336 4.892 4.556 -0.000 0.000 0.324 268 H C 1.373 176.819 175.328 0.197 0.000 1.015 268 H CA 1.104 57.268 56.048 0.193 0.000 1.429 268 H CB 0.501 30.341 29.762 0.130 0.000 1.429 268 H HN 0.474 nan 8.280 nan 0.000 0.585 269 G N 3.993 112.681 108.800 -0.188 0.000 2.205 269 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.261 269 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.261 269 G C 0.704 175.633 174.900 0.048 0.000 0.980 269 G CA 0.594 45.624 45.100 -0.117 0.000 0.632 269 G HN 0.527 nan 8.290 nan 0.000 0.533 270 I N -0.615 120.108 120.570 0.255 0.000 3.443 270 I HA 0.279 4.449 4.170 -0.000 0.000 0.277 270 I C 1.012 177.329 176.117 0.334 0.000 1.169 270 I CA 0.607 62.079 61.300 0.287 0.000 1.419 270 I CB -0.185 38.011 38.000 0.327 0.000 1.331 270 I HN 0.011 nan 8.210 nan 0.000 0.458 271 V N 2.659 122.760 119.914 0.311 0.000 2.459 271 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 271 V C -0.662 175.466 176.094 0.056 0.000 1.029 271 V CA -0.558 61.831 62.300 0.149 0.000 0.874 271 V CB 2.529 34.384 31.823 0.053 0.000 0.985 271 V HN 0.157 nan 8.190 nan 0.000 0.438 272 D N 1.973 122.288 120.400 -0.142 0.000 2.392 272 D HA 0.484 5.124 4.640 -0.000 0.000 0.246 272 D C -1.549 174.743 176.300 -0.013 0.000 1.013 272 D CA -0.290 53.563 54.000 -0.245 0.000 0.993 272 D CB 2.177 42.527 40.800 -0.750 0.000 1.219 272 D HN 0.454 nan 8.370 nan 0.000 0.538 273 Y N -0.138 120.124 120.300 -0.064 0.000 2.492 273 Y HA 0.488 5.038 4.550 -0.000 0.000 0.346 273 Y C -1.160 174.765 175.900 0.041 0.000 0.997 273 Y CA -0.399 57.698 58.100 -0.004 0.000 1.025 273 Y CB 2.112 40.581 38.460 0.016 0.000 1.263 273 Y HN 0.235 nan 8.280 nan 0.000 0.454 274 T N 3.834 118.054 114.554 -0.557 0.000 2.916 274 T HA 0.338 4.688 4.350 -0.000 0.000 0.305 274 T C -0.489 173.957 174.700 -0.424 0.000 1.119 274 T CA -0.415 61.529 62.100 -0.260 0.000 1.008 274 T CB 1.687 70.573 68.868 0.030 0.000 1.129 274 T HN 0.899 nan 8.240 nan 0.000 0.480 275 E N 2.237 122.369 120.200 -0.112 0.000 2.562 275 E HA 0.322 4.672 4.350 -0.000 0.000 0.214 275 E C 0.135 176.751 176.600 0.026 0.000 0.979 275 E CA -0.127 56.261 56.400 -0.019 0.000 1.002 275 E CB 0.528 30.295 29.700 0.113 0.000 1.048 275 E HN 0.521 nan 8.360 nan 0.000 0.488 276 L N 2.703 123.945 121.223 0.032 0.000 2.464 276 L HA 0.208 4.548 4.340 -0.000 0.000 0.264 276 L C -1.933 174.962 176.870 0.041 0.000 1.199 276 L CA -1.668 53.192 54.840 0.034 0.000 0.818 276 L CB 0.059 42.133 42.059 0.023 0.000 1.102 276 L HN -0.109 nan 8.230 nan 0.000 0.473 277 P HA 0.322 nan 4.420 nan 0.000 0.266 277 P C -0.942 176.362 177.300 0.007 0.000 1.586 277 P CA 0.029 63.149 63.100 0.033 0.000 1.088 277 P CB 0.446 32.159 31.700 0.021 0.000 1.584 278 L N 2.882 124.118 121.223 0.023 0.000 2.260 278 L HA 0.741 5.081 4.340 -0.000 0.000 0.265 278 L C 0.641 177.462 176.870 -0.082 0.000 1.015 278 L CA -1.341 53.450 54.840 -0.083 0.000 0.826 278 L CB 1.910 43.858 42.059 -0.185 0.000 1.373 278 L HN 0.100 nan 8.230 nan 0.000 0.450 279 V N -3.262 116.505 119.914 -0.245 0.000 3.141 279 V HA 0.443 4.563 4.120 -0.000 0.000 0.312 279 V C 0.733 176.521 176.094 -0.510 0.000 1.157 279 V CA 0.053 62.200 62.300 -0.255 0.000 1.041 279 V CB 1.489 33.224 31.823 -0.147 0.000 1.071 279 V HN 0.891 nan 8.190 nan 0.000 0.441 280 S N 0.562 115.973 115.700 -0.482 0.000 2.368 280 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 280 S C 1.822 176.271 174.600 -0.251 0.000 1.030 280 S CA 1.815 59.714 58.200 -0.501 0.000 0.999 280 S CB -0.552 62.560 63.200 -0.148 0.000 0.844 280 S HN 1.364 nan 8.310 nan 0.000 0.459 281 V N 2.883 122.676 119.914 -0.202 0.000 2.660 281 V HA -0.188 3.932 4.120 -0.000 0.000 0.257 281 V C 1.598 177.529 176.094 -0.271 0.000 1.088 281 V CA 2.400 64.599 62.300 -0.168 0.000 1.106 281 V CB -0.980 30.764 31.823 -0.131 0.000 0.686 281 V HN 0.470 nan 8.190 nan 0.000 0.481 282 D N -0.295 119.802 120.400 -0.505 0.000 2.351 282 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 282 D C 1.256 177.020 176.300 -0.894 0.000 0.968 282 D CA 1.338 54.889 54.000 -0.748 0.000 0.899 282 D CB -0.119 40.078 40.800 -1.003 0.000 0.907 282 D HN 0.661 nan 8.370 nan 0.000 0.514 283 F N -0.213 119.632 119.950 -0.175 0.000 2.654 283 F HA 0.156 4.683 4.527 -0.000 0.000 0.303 283 F C 0.725 176.538 175.800 0.021 0.000 1.099 283 F CA -0.978 56.981 58.000 -0.068 0.000 1.270 283 F CB -0.243 38.701 39.000 -0.094 0.000 1.024 283 F HN -0.301 nan 8.300 nan 0.000 0.548 284 N N 0.464 119.211 118.700 0.080 0.000 2.483 284 N HA -0.055 4.685 4.740 -0.000 0.000 0.264 284 N C 0.496 176.102 175.510 0.159 0.000 1.197 284 N CA 0.646 53.758 53.050 0.104 0.000 0.927 284 N CB 0.041 38.532 38.487 0.007 0.000 1.065 284 N HN 0.285 nan 8.380 nan 0.000 0.461 285 H N 0.078 119.164 119.070 0.027 0.000 2.992 285 H HA -0.207 4.348 4.556 -0.000 0.000 0.266 285 H C -1.140 174.168 175.328 -0.033 0.000 1.200 285 H CA 1.183 57.072 56.048 -0.264 0.000 1.135 285 H CB -1.276 28.261 29.762 -0.376 0.000 1.282 285 H HN 0.649 nan 8.280 nan 0.000 0.351 286 D N 0.281 120.831 120.400 0.251 0.000 2.277 286 D HA 0.106 4.746 4.640 -0.000 0.000 0.249 286 D C -1.316 175.256 176.300 0.454 0.000 1.134 286 D CA -1.506 52.704 54.000 0.349 0.000 0.863 286 D CB 1.344 42.391 40.800 0.411 0.000 1.143 286 D HN 0.188 nan 8.370 nan 0.000 0.458 287 P HA -0.029 nan 4.420 nan 0.000 0.241 287 P C -0.124 177.165 177.300 -0.017 0.000 1.191 287 P CA 0.295 63.468 63.100 0.123 0.000 0.771 287 P CB 0.211 31.900 31.700 -0.019 0.000 0.929 288 H N -0.521 118.616 119.070 0.112 0.000 2.757 288 H HA 0.155 4.711 4.556 -0.000 0.000 0.370 288 H C 1.745 177.124 175.328 0.085 0.000 1.172 288 H CA 0.526 56.621 56.048 0.079 0.000 1.426 288 H CB 0.420 30.231 29.762 0.082 0.000 1.438 288 H HN -0.123 nan 8.280 nan 0.000 0.612 289 S N 0.524 116.347 115.700 0.205 0.000 2.414 289 S HA 0.172 4.642 4.470 -0.000 0.000 0.227 289 S C 0.617 175.298 174.600 0.134 0.000 1.022 289 S CA 0.766 59.057 58.200 0.152 0.000 0.958 289 S CB 0.368 63.648 63.200 0.135 0.000 0.797 289 S HN 0.757 nan 8.310 nan 0.000 0.493 290 A N 0.587 123.485 122.820 0.131 0.000 2.520 290 A HA 0.730 5.050 4.320 -0.000 0.000 0.298 290 A C -1.634 175.947 177.584 -0.004 0.000 1.051 290 A CA -0.665 51.400 52.037 0.046 0.000 0.690 290 A CB 0.975 19.979 19.000 0.006 0.000 1.281 290 A HN 0.152 nan 8.150 nan 0.000 0.402 291 I N 1.950 122.471 120.570 -0.082 0.000 2.448 291 I HA 0.324 4.493 4.170 -0.000 0.000 0.281 291 I C -0.226 175.800 176.117 -0.151 0.000 1.027 291 I CA -0.453 60.747 61.300 -0.167 0.000 1.111 291 I CB 1.780 39.569 38.000 -0.352 0.000 1.236 291 I HN 0.327 nan 8.210 nan 0.000 0.452 292 V N 4.813 124.663 119.914 -0.105 0.000 2.521 292 V HA 0.051 4.171 4.120 -0.000 0.000 0.286 292 V C 0.304 176.280 176.094 -0.197 0.000 1.034 292 V CA 0.005 62.238 62.300 -0.112 0.000 1.045 292 V CB 0.926 32.771 31.823 0.037 0.000 0.974 292 V HN 0.641 nan 8.190 nan 0.000 0.480 293 D N 4.266 124.556 120.400 -0.184 0.000 2.428 293 D HA 0.241 4.881 4.640 -0.000 0.000 0.221 293 D C 1.142 177.341 176.300 -0.168 0.000 1.123 293 D CA 0.137 54.069 54.000 -0.114 0.000 0.869 293 D CB 1.591 42.410 40.800 0.031 0.000 1.032 293 D HN 0.619 nan 8.370 nan 0.000 0.506 294 G N 2.298 110.890 108.800 -0.347 0.000 2.471 294 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 294 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 294 G C 1.488 176.381 174.900 -0.012 0.000 1.125 294 G CA 1.286 46.294 45.100 -0.154 0.000 0.775 294 G HN 0.573 nan 8.290 nan 0.000 0.548 295 T N -1.961 112.580 114.554 -0.022 0.000 2.962 295 T HA -0.043 4.307 4.350 -0.000 0.000 0.270 295 T C 1.944 176.651 174.700 0.011 0.000 1.088 295 T CA 1.233 63.345 62.100 0.019 0.000 1.127 295 T CB -0.034 68.859 68.868 0.041 0.000 0.883 295 T HN 0.229 nan 8.240 nan 0.000 0.493 296 Q N 0.907 120.700 119.800 -0.013 0.000 2.282 296 Q HA 0.225 4.565 4.340 -0.000 0.000 0.206 296 Q C 0.417 176.391 176.000 -0.043 0.000 0.878 296 Q CA 0.187 55.968 55.803 -0.036 0.000 0.944 296 Q CB 0.221 28.911 28.738 -0.080 0.000 1.100 296 Q HN 0.484 nan 8.270 nan 0.000 0.509 297 T N 2.792 117.333 114.554 -0.022 0.000 2.902 297 T HA 0.208 4.558 4.350 -0.000 0.000 0.301 297 T C 0.295 174.981 174.700 -0.023 0.000 1.012 297 T CA 0.223 62.313 62.100 -0.017 0.000 1.151 297 T CB 0.614 69.496 68.868 0.023 0.000 0.946 297 T HN -0.058 nan 8.240 nan 0.000 0.542 298 R N 1.703 122.180 120.500 -0.039 0.000 2.771 298 R HA 0.687 5.027 4.340 -0.000 0.000 0.274 298 R C -1.480 174.784 176.300 -0.060 0.000 0.987 298 R CA -0.791 55.282 56.100 -0.044 0.000 0.908 298 R CB 2.043 32.316 30.300 -0.045 0.000 1.213 298 R HN 0.415 nan 8.270 nan 0.000 0.468 299 V N 1.064 120.938 119.914 -0.068 0.000 2.577 299 V HA 0.379 4.498 4.120 -0.000 0.000 0.303 299 V C -0.306 175.743 176.094 -0.075 0.000 1.042 299 V CA -0.818 61.429 62.300 -0.088 0.000 0.872 299 V CB 2.135 33.881 31.823 -0.128 0.000 0.998 299 V HN 0.724 nan 8.190 nan 0.000 0.423 300 S N 3.349 119.009 115.700 -0.065 0.000 2.480 300 S HA 0.763 5.233 4.470 -0.000 0.000 0.286 300 S C 0.810 175.383 174.600 -0.045 0.000 1.180 300 S CA 0.247 58.418 58.200 -0.049 0.000 1.075 300 S CB 1.332 64.508 63.200 -0.040 0.000 0.996 300 S HN 1.692 nan 8.310 nan 0.000 0.487 301 G N 2.596 111.372 108.800 -0.039 0.000 2.574 301 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.286 301 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.286 301 G C 0.522 175.365 174.900 -0.096 0.000 1.212 301 G CA 0.145 45.225 45.100 -0.032 0.000 0.979 301 G HN 1.457 nan 8.290 nan 0.000 0.557 302 A N -1.603 121.122 122.820 -0.159 0.000 2.538 302 A HA 0.595 4.914 4.320 -0.000 0.000 0.269 302 A C 1.080 178.236 177.584 -0.714 0.000 1.231 302 A CA 1.118 52.902 52.037 -0.420 0.000 0.948 302 A CB 0.185 18.893 19.000 -0.487 0.000 1.110 302 A HN 0.763 nan 8.150 nan 0.000 0.529 303 H N -2.155 116.859 119.070 -0.094 0.000 3.771 303 H HA 0.164 4.720 4.556 -0.000 0.000 0.260 303 H C -0.602 174.667 175.328 -0.099 0.000 1.158 303 H CA -0.153 55.837 56.048 -0.097 0.000 1.170 303 H CB 0.714 30.434 29.762 -0.069 0.000 1.539 303 H HN 0.323 nan 8.280 nan 0.000 0.634 304 L N 2.934 124.153 121.223 -0.007 0.000 2.314 304 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 304 L C -0.494 176.332 176.870 -0.073 0.000 1.068 304 L CA -0.312 54.503 54.840 -0.042 0.000 0.894 304 L CB -0.377 41.659 42.059 -0.038 0.000 1.275 304 L HN 0.008 nan 8.230 nan 0.000 0.432 305 I N 4.280 124.799 120.570 -0.084 0.000 2.416 305 I HA 0.238 4.408 4.170 -0.000 0.000 0.288 305 I C 0.334 176.406 176.117 -0.075 0.000 1.051 305 I CA -0.119 61.130 61.300 -0.085 0.000 1.375 305 I CB 0.664 38.616 38.000 -0.081 0.000 1.407 305 I HN 0.516 nan 8.210 nan 0.000 0.516 306 K N 5.476 125.833 120.400 -0.071 0.000 2.274 306 K HA 0.533 4.853 4.320 -0.000 0.000 0.262 306 K C -0.778 175.781 176.600 -0.069 0.000 0.961 306 K CA -0.461 55.782 56.287 -0.073 0.000 0.833 306 K CB 1.326 33.781 32.500 -0.074 0.000 1.102 306 K HN 0.763 nan 8.250 nan 0.000 0.436 307 T N 1.439 115.946 114.554 -0.079 0.000 2.876 307 T HA 0.424 4.773 4.350 -0.000 0.000 0.289 307 T C -0.897 173.713 174.700 -0.150 0.000 1.014 307 T CA -0.996 61.050 62.100 -0.091 0.000 0.986 307 T CB 1.377 70.207 68.868 -0.063 0.000 1.021 307 T HN 0.387 nan 8.240 nan 0.000 0.458 308 L N 3.199 124.297 121.223 -0.208 0.000 2.282 308 L HA 0.744 5.084 4.340 -0.000 0.000 0.288 308 L C -1.049 175.552 176.870 -0.448 0.000 1.033 308 L CA -0.489 54.142 54.840 -0.348 0.000 0.807 308 L CB 1.259 43.066 42.059 -0.420 0.000 1.209 308 L HN 0.695 nan 8.230 nan 0.000 0.423 309 V N 4.655 124.287 119.914 -0.469 0.000 2.487 309 V HA 0.421 4.541 4.120 -0.000 0.000 0.298 309 V C -0.778 175.057 176.094 -0.432 0.000 1.028 309 V CA -0.624 61.446 62.300 -0.383 0.000 0.860 309 V CB 1.302 33.004 31.823 -0.202 0.000 0.991 309 V HN 0.764 nan 8.190 nan 0.000 0.427 310 W N 3.570 124.704 121.300 -0.277 0.000 2.516 310 W HA 0.705 5.365 4.660 -0.000 0.000 0.343 310 W C -0.043 176.344 176.519 -0.220 0.000 1.094 310 W CA -0.485 56.674 57.345 -0.310 0.000 1.250 310 W CB 1.744 30.767 29.460 -0.729 0.000 1.308 310 W HN 0.871 nan 8.180 nan 0.000 0.588 311 c N 0.265 118.978 118.600 0.188 0.000 3.181 311 c HA 0.287 4.857 4.570 -0.000 0.000 0.362 311 c C -0.798 173.426 174.090 0.224 0.000 1.125 311 c CA -1.035 55.396 56.329 0.169 0.000 1.265 311 c CB 1.112 43.697 42.510 0.124 0.000 1.632 311 c HN 0.701 nan 8.230 nan 0.000 0.525 312 D N 2.125 122.683 120.400 0.264 0.000 2.435 312 D HA 0.129 4.768 4.640 -0.000 0.000 0.230 312 D C 1.259 177.726 176.300 0.277 0.000 1.215 312 D CA 0.378 54.554 54.000 0.293 0.000 0.947 312 D CB 0.208 41.225 40.800 0.363 0.000 1.048 312 D HN 0.821 nan 8.370 nan 0.000 0.512 313 N N 2.728 121.560 118.700 0.220 0.000 2.094 313 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 313 N C 1.163 176.796 175.510 0.205 0.000 1.023 313 N CA 1.100 54.255 53.050 0.175 0.000 0.857 313 N CB -0.063 38.496 38.487 0.119 0.000 1.013 313 N HN 0.418 nan 8.380 nan 0.000 0.426 314 E N -0.629 119.717 120.200 0.244 0.000 2.072 314 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 314 E C 1.497 178.285 176.600 0.313 0.000 0.982 314 E CA 0.646 57.212 56.400 0.276 0.000 0.803 314 E CB -0.247 29.651 29.700 0.330 0.000 0.755 314 E HN 0.539 nan 8.360 nan 0.000 0.453 315 W N 1.101 122.472 121.300 0.118 0.000 2.443 315 W HA -0.030 4.630 4.660 -0.000 0.000 0.296 315 W C 2.039 178.544 176.519 -0.022 0.000 1.202 315 W CA 1.321 58.642 57.345 -0.039 0.000 1.312 315 W CB -0.077 29.319 29.460 -0.108 0.000 1.120 315 W HN 0.083 nan 8.180 nan 0.000 0.536 316 G N 0.420 109.294 108.800 0.124 0.000 2.440 316 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.218 316 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.218 316 G C 1.373 176.246 174.900 -0.044 0.000 1.154 316 G CA 0.999 46.109 45.100 0.017 0.000 0.767 316 G HN 0.328 nan 8.290 nan 0.000 0.552 317 F N 2.071 121.970 119.950 -0.086 0.000 2.146 317 F HA 0.158 4.685 4.527 -0.000 0.000 0.298 317 F C 2.847 178.543 175.800 -0.173 0.000 1.096 317 F CA 1.250 59.197 58.000 -0.088 0.000 1.275 317 F CB -0.054 38.932 39.000 -0.023 0.000 1.008 317 F HN 0.230 nan 8.300 nan 0.000 0.480 318 A N 0.585 123.303 122.820 -0.169 0.000 1.883 318 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 318 A C 2.104 179.373 177.584 -0.525 0.000 1.186 318 A CA 2.080 53.901 52.037 -0.360 0.000 0.624 318 A CB -1.074 17.656 19.000 -0.449 0.000 0.822 318 A HN 0.538 nan 8.150 nan 0.000 0.444 319 N N -0.807 117.517 118.700 -0.627 0.000 2.244 319 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 319 N C 1.793 177.024 175.510 -0.465 0.000 1.016 319 N CA 0.909 53.619 53.050 -0.567 0.000 0.866 319 N CB -0.229 37.909 38.487 -0.580 0.000 0.980 319 N HN 0.303 nan 8.380 nan 0.000 0.430 320 R N 0.809 121.045 120.500 -0.439 0.000 2.092 320 R HA 0.094 4.434 4.340 -0.000 0.000 0.231 320 R C 2.184 178.193 176.300 -0.486 0.000 1.119 320 R CA 0.464 56.306 56.100 -0.430 0.000 0.970 320 R CB -0.586 29.526 30.300 -0.314 0.000 0.864 320 R HN 0.313 nan 8.270 nan 0.000 0.440 321 M N 0.572 119.840 119.600 -0.554 0.000 2.082 321 M HA -0.166 4.313 4.480 -0.000 0.000 0.258 321 M C 2.369 178.451 176.300 -0.364 0.000 1.069 321 M CA 1.576 56.599 55.300 -0.462 0.000 1.102 321 M CB -0.762 31.578 32.600 -0.434 0.000 1.336 321 M HN 0.086 nan 8.290 nan 0.000 0.404 322 L N -0.413 120.583 121.223 -0.377 0.000 2.083 322 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 322 L C 2.072 178.715 176.870 -0.379 0.000 1.083 322 L CA 0.965 55.601 54.840 -0.339 0.000 0.752 322 L CB -0.778 41.083 42.059 -0.331 0.000 0.899 322 L HN 0.251 nan 8.230 nan 0.000 0.433 323 D N -0.624 119.460 120.400 -0.526 0.000 2.144 323 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 323 D C 2.199 178.106 176.300 -0.656 0.000 0.984 323 D CA 1.551 55.063 54.000 -0.813 0.000 0.834 323 D CB -0.104 39.798 40.800 -1.497 0.000 0.955 323 D HN 0.240 nan 8.370 nan 0.000 0.465 324 T N 0.062 114.369 114.554 -0.413 0.000 2.770 324 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 324 T C 2.004 176.634 174.700 -0.117 0.000 1.039 324 T CA 1.530 63.567 62.100 -0.106 0.000 1.142 324 T CB -0.494 68.324 68.868 -0.084 0.000 0.868 324 T HN 0.108 nan 8.240 nan 0.000 0.435 325 T N 2.400 116.845 114.554 -0.183 0.000 2.653 325 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 325 T C 1.880 176.498 174.700 -0.137 0.000 1.035 325 T CA 1.204 63.204 62.100 -0.168 0.000 1.154 325 T CB -0.531 68.216 68.868 -0.203 0.000 0.862 325 T HN 0.158 nan 8.240 nan 0.000 0.441 326 L N 0.278 121.410 121.223 -0.152 0.000 2.093 326 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 326 L C 2.566 179.403 176.870 -0.055 0.000 1.085 326 L CA 1.240 56.010 54.840 -0.116 0.000 0.755 326 L CB -0.377 41.595 42.059 -0.144 0.000 0.904 326 L HN 0.254 nan 8.230 nan 0.000 0.435 327 A N -1.146 121.668 122.820 -0.010 0.000 2.119 327 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 327 A C 2.125 179.718 177.584 0.016 0.000 1.153 327 A CA 1.183 53.250 52.037 0.051 0.000 0.692 327 A CB -0.396 18.710 19.000 0.176 0.000 0.799 327 A HN 0.487 nan 8.150 nan 0.000 0.458 328 M N -1.368 118.222 119.600 -0.017 0.000 2.435 328 M HA 0.101 4.580 4.480 -0.000 0.000 0.265 328 M C 2.118 178.396 176.300 -0.036 0.000 1.104 328 M CA 0.968 56.254 55.300 -0.023 0.000 1.140 328 M CB 0.131 32.705 32.600 -0.044 0.000 1.372 328 M HN 0.404 nan 8.290 nan 0.000 0.456 329 A N -0.523 122.265 122.820 -0.052 0.000 2.195 329 A HA 0.106 4.425 4.320 -0.000 0.000 0.210 329 A C 0.700 178.259 177.584 -0.042 0.000 1.165 329 A CA 0.579 52.582 52.037 -0.057 0.000 0.806 329 A CB -0.092 18.861 19.000 -0.078 0.000 0.847 329 A HN 0.279 nan 8.150 nan 0.000 0.482 330 T N 0.279 114.814 114.554 -0.032 0.000 3.060 330 T HA 0.436 4.786 4.350 -0.000 0.000 0.367 330 T C 0.088 174.780 174.700 -0.013 0.000 1.229 330 T CA -0.164 61.922 62.100 -0.024 0.000 1.104 330 T CB 1.152 70.006 68.868 -0.023 0.000 1.083 330 T HN -0.069 nan 8.240 nan 0.000 0.524 331 V N 1.007 120.912 119.914 -0.014 0.000 3.398 331 V HA 0.467 4.587 4.120 -0.000 0.000 0.298 331 V C 1.293 177.378 176.094 -0.014 0.000 1.496 331 V CA 0.191 62.485 62.300 -0.010 0.000 1.044 331 V CB -0.511 31.310 31.823 -0.004 0.000 0.880 331 V HN 1.076 nan 8.190 nan 0.000 0.443 332 A N 0.000 122.810 122.820 -0.017 0.000 2.254 332 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 332 A CA 0.000 52.026 52.037 -0.017 0.000 0.836 332 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 332 A HN 0.000 nan 8.150 nan 0.000 0.486