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 3kix_1_c DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.877 174.900 -0.039 0.000 0.946 2 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 3 N N 0.760 119.433 118.700 -0.045 0.000 3.293 3 N HA 0.403 5.143 4.740 -0.000 0.000 0.301 3 N C -0.420 175.047 175.510 -0.072 0.000 1.491 3 N CA -0.717 52.301 53.050 -0.053 0.000 0.769 3 N CB -0.308 38.152 38.487 -0.044 0.000 2.393 3 N HN 0.074 nan 8.380 nan 0.000 0.487 4 K N 1.386 121.736 120.400 -0.084 0.000 5.163 4 K HA -0.155 4.165 4.320 -0.000 0.000 0.320 4 K C -0.079 176.438 176.600 -0.139 0.000 0.822 4 K CA 0.068 56.278 56.287 -0.129 0.000 0.981 4 K CB -1.559 30.860 32.500 -0.135 0.000 1.877 4 K HN 0.532 nan 8.250 nan 0.000 0.400 5 I N -0.402 120.082 120.570 -0.143 0.000 2.836 5 I HA 0.047 4.217 4.170 -0.000 0.000 0.285 5 I C 0.981 177.037 176.117 -0.100 0.000 1.174 5 I CA -0.016 61.220 61.300 -0.107 0.000 1.405 5 I CB 0.132 38.072 38.000 -0.101 0.000 1.385 5 I HN 0.523 nan 8.210 nan 0.000 0.594 6 H N 6.401 125.379 119.070 -0.153 0.000 3.187 6 H HA -0.043 4.513 4.556 -0.000 0.000 0.311 6 H C -1.618 173.635 175.328 -0.126 0.000 0.986 6 H CA 0.679 56.612 56.048 -0.191 0.000 1.323 6 H CB 0.513 30.203 29.762 -0.121 0.000 1.220 6 H HN 0.484 nan 8.280 nan 0.000 0.591 7 P HA -0.069 nan 4.420 nan 0.000 0.239 7 P C 0.859 178.304 177.300 0.242 0.000 1.188 7 P CA 0.679 63.841 63.100 0.104 0.000 0.794 7 P CB 0.659 32.368 31.700 0.014 0.000 0.937 8 I N 0.565 121.350 120.570 0.359 0.000 2.385 8 I HA 0.057 4.227 4.170 -0.000 0.000 0.244 8 I C 2.612 178.749 176.117 0.033 0.000 1.089 8 I CA 1.412 62.835 61.300 0.204 0.000 1.410 8 I CB -2.195 35.949 38.000 0.240 0.000 1.117 8 I HN -0.034 nan 8.210 nan 0.000 0.429 9 G N 0.031 108.808 108.800 -0.039 0.000 2.564 9 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 9 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 9 G C 1.381 176.297 174.900 0.027 0.000 1.124 9 G CA 0.188 45.221 45.100 -0.113 0.000 0.764 9 G HN 0.336 nan 8.290 nan 0.000 0.550 10 F N 0.044 119.957 119.950 -0.062 0.000 2.695 10 F HA 0.430 4.957 4.527 -0.000 0.000 0.303 10 F C 1.927 177.707 175.800 -0.034 0.000 1.091 10 F CA -0.413 57.565 58.000 -0.037 0.000 1.300 10 F CB 0.471 39.464 39.000 -0.011 0.000 1.071 10 F HN -0.073 nan 8.300 nan 0.000 0.578 11 R N -0.498 119.919 120.500 -0.140 0.000 2.435 11 R HA 0.252 4.592 4.340 -0.000 0.000 0.221 11 R C 2.158 178.342 176.300 -0.194 0.000 0.885 11 R CA 0.167 56.140 56.100 -0.212 0.000 1.018 11 R CB -0.629 29.609 30.300 -0.103 0.000 1.259 11 R HN 0.316 nan 8.270 nan 0.000 0.597 12 L N 0.478 121.542 121.223 -0.265 0.000 2.149 12 L HA -0.308 4.032 4.340 -0.000 0.000 0.223 12 L C 2.186 178.849 176.870 -0.344 0.000 1.089 12 L CA 2.035 56.576 54.840 -0.498 0.000 0.800 12 L CB -1.041 40.508 42.059 -0.850 0.000 0.897 12 L HN 0.308 nan 8.230 nan 0.000 0.443 13 G N -0.394 108.304 108.800 -0.170 0.000 2.666 13 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 13 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 13 G C 1.011 175.950 174.900 0.065 0.000 1.294 13 G CA 0.954 46.068 45.100 0.022 0.000 0.811 13 G HN 0.291 nan 8.290 nan 0.000 0.594 14 I N -1.743 118.820 120.570 -0.012 0.000 4.575 14 I HA 0.203 4.373 4.170 -0.000 0.000 0.212 14 I C 2.225 178.339 176.117 -0.006 0.000 1.552 14 I CA 0.510 61.813 61.300 0.006 0.000 1.147 14 I CB 0.573 38.560 38.000 -0.021 0.000 1.680 14 I HN 0.470 nan 8.210 nan 0.000 0.682 15 T N 0.519 115.068 114.554 -0.009 0.000 12.246 15 T HA -0.372 3.978 4.350 -0.000 0.000 0.410 15 T C 0.554 175.265 174.700 0.018 0.000 1.451 15 T CA 2.150 64.249 62.100 -0.002 0.000 2.343 15 T CB -0.900 67.957 68.868 -0.019 0.000 2.798 15 T HN 0.572 nan 8.240 nan 0.000 0.792 16 R N 3.321 123.823 120.500 0.003 0.000 2.297 16 R HA 0.464 4.804 4.340 -0.000 0.000 0.308 16 R C -1.200 175.125 176.300 0.042 0.000 1.029 16 R CA -0.299 55.813 56.100 0.020 0.000 0.929 16 R CB 0.687 30.987 30.300 -0.001 0.000 1.046 16 R HN 0.436 nan 8.270 nan 0.000 0.461 17 D N 2.310 122.787 120.400 0.129 0.000 2.294 17 D HA 0.175 4.815 4.640 -0.000 0.000 0.250 17 D C -0.138 176.351 176.300 0.315 0.000 1.058 17 D CA -0.024 54.162 54.000 0.309 0.000 0.950 17 D CB 0.502 41.458 40.800 0.261 0.000 1.158 17 D HN 0.345 nan 8.370 nan 0.000 0.453 18 W N 1.007 122.301 121.300 -0.010 0.000 2.391 18 W HA -0.067 4.593 4.660 -0.000 0.000 0.339 18 W C 1.540 178.055 176.519 -0.008 0.000 1.252 18 W CA 0.118 57.448 57.345 -0.026 0.000 1.304 18 W CB 0.447 29.870 29.460 -0.061 0.000 1.179 18 W HN 0.652 nan 8.180 nan 0.000 0.567 19 E N 1.330 121.631 120.200 0.168 0.000 2.274 19 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 19 E C 0.269 176.953 176.600 0.140 0.000 0.996 19 E CA 0.698 57.163 56.400 0.109 0.000 0.840 19 E CB 0.273 30.003 29.700 0.051 0.000 0.772 19 E HN 0.159 nan 8.360 nan 0.000 0.491 20 S N -0.264 115.543 115.700 0.179 0.000 2.736 20 S HA 0.332 4.802 4.470 -0.000 0.000 0.285 20 S C -1.401 173.230 174.600 0.051 0.000 1.163 20 S CA -0.944 57.371 58.200 0.192 0.000 1.025 20 S CB 0.662 64.001 63.200 0.231 0.000 1.030 20 S HN 0.261 nan 8.310 nan 0.000 0.486 21 R N 4.546 125.099 120.500 0.088 0.000 2.451 21 R HA 0.764 5.104 4.340 -0.000 0.000 0.307 21 R C -0.490 175.849 176.300 0.065 0.000 0.965 21 R CA -0.773 55.263 56.100 -0.105 0.000 0.865 21 R CB 0.985 31.236 30.300 -0.080 0.000 1.174 21 R HN 0.665 nan 8.270 nan 0.000 0.455 22 W N 1.598 122.843 121.300 -0.092 0.000 2.751 22 W HA 0.330 4.990 4.660 -0.000 0.000 0.442 22 W C -1.893 174.576 176.519 -0.082 0.000 0.975 22 W CA -1.121 56.183 57.345 -0.069 0.000 1.313 22 W CB 0.169 29.602 29.460 -0.044 0.000 1.410 22 W HN 0.442 nan 8.180 nan 0.000 0.636 23 Y N 1.476 121.928 120.300 0.252 0.000 2.602 23 Y HA 0.752 5.302 4.550 -0.000 0.000 0.342 23 Y C -0.962 175.027 175.900 0.148 0.000 1.029 23 Y CA -0.670 57.450 58.100 0.034 0.000 1.080 23 Y CB 1.906 40.372 38.460 0.010 0.000 1.284 23 Y HN 0.718 nan 8.280 nan 0.000 0.485 24 A N 2.087 124.288 122.820 -1.031 0.000 2.540 24 A HA 0.636 4.956 4.320 -0.000 0.000 0.297 24 A C -0.837 176.352 177.584 -0.658 0.000 1.056 24 A CA -0.255 51.454 52.037 -0.547 0.000 0.700 24 A CB 0.773 19.472 19.000 -0.502 0.000 1.280 24 A HN 1.227 nan 8.150 nan 0.000 0.398 25 G N 0.190 108.922 108.800 -0.114 0.000 2.507 25 G HA2 0.452 4.412 3.960 -0.000 0.000 0.271 25 G HA3 0.452 4.412 3.960 -0.000 0.000 0.271 25 G C 0.317 175.244 174.900 0.045 0.000 1.189 25 G CA -0.668 44.452 45.100 0.034 0.000 0.859 25 G HN 0.790 nan 8.290 nan 0.000 0.542 26 K N -0.061 120.376 120.400 0.063 0.000 2.640 26 K HA -0.054 4.266 4.320 -0.000 0.000 0.193 26 K C 0.956 177.596 176.600 0.067 0.000 1.036 26 K CA 0.818 57.145 56.287 0.066 0.000 0.962 26 K CB 0.049 32.584 32.500 0.059 0.000 0.791 26 K HN 0.409 nan 8.250 nan 0.000 0.491 27 K N -0.891 119.560 120.400 0.085 0.000 2.517 27 K HA 0.115 4.435 4.320 -0.000 0.000 0.210 27 K C 1.220 177.903 176.600 0.138 0.000 1.166 27 K CA -0.091 56.254 56.287 0.096 0.000 1.030 27 K CB 0.863 33.424 32.500 0.101 0.000 0.974 27 K HN -0.067 nan 8.250 nan 0.000 0.585 28 Q N -0.711 119.172 119.800 0.139 0.000 2.471 28 Q HA 0.158 4.498 4.340 -0.000 0.000 0.259 28 Q C 1.364 177.475 176.000 0.185 0.000 0.850 28 Q CA 0.184 56.106 55.803 0.198 0.000 0.981 28 Q CB 0.132 28.975 28.738 0.175 0.000 1.180 28 Q HN 0.304 nan 8.270 nan 0.000 0.571 29 Y N 2.239 122.564 120.300 0.041 0.000 2.133 29 Y HA -0.407 4.143 4.550 -0.000 0.000 0.279 29 Y C 2.592 178.510 175.900 0.030 0.000 1.209 29 Y CA 1.856 60.003 58.100 0.079 0.000 1.152 29 Y CB 0.210 38.657 38.460 -0.021 0.000 0.961 29 Y HN 0.102 nan 8.280 nan 0.000 0.512 30 R N -0.641 119.873 120.500 0.024 0.000 2.081 30 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 30 R C 1.943 178.171 176.300 -0.120 0.000 1.131 30 R CA 1.946 57.945 56.100 -0.168 0.000 0.960 30 R CB -0.347 29.736 30.300 -0.363 0.000 0.856 30 R HN 0.487 nan 8.270 nan 0.000 0.436 31 H N 0.028 119.176 119.070 0.130 0.000 2.448 31 H HA -0.017 4.539 4.556 -0.000 0.000 0.292 31 H C 2.139 177.533 175.328 0.110 0.000 1.035 31 H CA 0.944 57.048 56.048 0.093 0.000 1.349 31 H CB -0.086 29.712 29.762 0.059 0.000 1.425 31 H HN 0.238 nan 8.280 nan 0.000 0.539 32 L N 0.282 121.658 121.223 0.256 0.000 2.275 32 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 32 L C 2.190 179.289 176.870 0.381 0.000 1.119 32 L CA 0.372 55.319 54.840 0.179 0.000 0.790 32 L CB -0.037 42.107 42.059 0.142 0.000 0.919 32 L HN 0.126 nan 8.230 nan 0.000 0.443 33 L N -1.040 120.441 121.223 0.430 0.000 2.286 33 L HA -0.026 4.314 4.340 -0.000 0.000 0.203 33 L C 2.043 179.038 176.870 0.208 0.000 1.068 33 L CA 1.146 56.216 54.840 0.382 0.000 0.811 33 L CB -0.220 42.002 42.059 0.272 0.000 0.989 33 L HN 0.047 nan 8.230 nan 0.000 0.467 34 L N -0.342 120.971 121.223 0.150 0.000 2.012 34 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 34 L C 2.473 179.405 176.870 0.103 0.000 1.073 34 L CA 2.154 57.058 54.840 0.106 0.000 0.748 34 L CB -0.224 41.899 42.059 0.106 0.000 0.891 34 L HN 0.527 nan 8.230 nan 0.000 0.431 35 E N -0.195 120.071 120.200 0.111 0.000 2.017 35 E HA -0.335 4.015 4.350 -0.000 0.000 0.193 35 E C 1.824 178.471 176.600 0.079 0.000 0.997 35 E CA 1.642 58.086 56.400 0.074 0.000 0.804 35 E CB -0.250 29.478 29.700 0.047 0.000 0.757 35 E HN 0.455 nan 8.360 nan 0.000 0.448 36 D N -0.262 120.208 120.400 0.115 0.000 2.292 36 D HA -0.221 4.419 4.640 -0.000 0.000 0.205 36 D C 1.826 178.209 176.300 0.139 0.000 0.994 36 D CA 1.185 55.279 54.000 0.156 0.000 0.897 36 D CB 0.005 41.009 40.800 0.340 0.000 0.907 36 D HN 0.183 nan 8.370 nan 0.000 0.467 37 Q N 0.161 120.031 119.800 0.117 0.000 2.063 37 Q HA 0.044 4.384 4.340 -0.000 0.000 0.194 37 Q C 2.069 178.104 176.000 0.059 0.000 0.974 37 Q CA 1.306 57.160 55.803 0.086 0.000 0.827 37 Q CB -0.168 28.615 28.738 0.075 0.000 0.902 37 Q HN 0.330 nan 8.270 nan 0.000 0.462 38 R N 0.166 120.698 120.500 0.052 0.000 2.316 38 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 38 R C 1.782 178.101 176.300 0.031 0.000 1.137 38 R CA 1.417 57.539 56.100 0.037 0.000 1.012 38 R CB -0.681 29.640 30.300 0.034 0.000 0.859 38 R HN 0.325 nan 8.270 nan 0.000 0.474 39 I N 0.852 121.445 120.570 0.038 0.000 2.270 39 I HA -0.101 4.068 4.170 -0.000 0.000 0.239 39 I C 2.427 178.563 176.117 0.031 0.000 1.080 39 I CA 0.699 62.019 61.300 0.032 0.000 1.383 39 I CB -0.238 37.783 38.000 0.035 0.000 1.097 39 I HN 0.068 nan 8.210 nan 0.000 0.420 40 R N 0.880 121.404 120.500 0.040 0.000 2.249 40 R HA -0.114 4.226 4.340 -0.000 0.000 0.230 40 R C 2.075 178.387 176.300 0.019 0.000 1.121 40 R CA 1.208 57.327 56.100 0.032 0.000 0.997 40 R CB -0.368 29.957 30.300 0.042 0.000 0.867 40 R HN 0.476 nan 8.270 nan 0.000 0.465 41 G N 0.296 109.107 108.800 0.020 0.000 2.490 41 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.211 41 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.211 41 G C 1.127 176.030 174.900 0.006 0.000 1.159 41 G CA -0.256 44.850 45.100 0.009 0.000 0.819 41 G HN 0.139 nan 8.290 nan 0.000 0.539 42 L N 0.797 122.028 121.223 0.012 0.000 2.465 42 L HA 0.344 4.684 4.340 -0.000 0.000 0.224 42 L C 2.166 179.045 176.870 0.015 0.000 1.145 42 L CA 0.885 55.732 54.840 0.012 0.000 0.834 42 L CB -0.210 41.857 42.059 0.013 0.000 0.944 42 L HN 0.151 nan 8.230 nan 0.000 0.451 43 L N -1.735 119.498 121.223 0.017 0.000 2.354 43 L HA 0.027 4.367 4.340 -0.000 0.000 0.212 43 L C 2.207 179.093 176.870 0.026 0.000 1.091 43 L CA 0.156 55.009 54.840 0.023 0.000 0.828 43 L CB -0.240 41.832 42.059 0.022 0.000 0.973 43 L HN 0.143 nan 8.230 nan 0.000 0.461 44 E N 1.032 121.239 120.200 0.012 0.000 2.085 44 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 44 E C 1.810 178.413 176.600 0.005 0.000 0.994 44 E CA 1.358 57.756 56.400 -0.004 0.000 0.801 44 E CB 0.173 29.851 29.700 -0.036 0.000 0.743 44 E HN 0.347 nan 8.360 nan 0.000 0.453 45 K N 0.426 120.830 120.400 0.007 0.000 2.011 45 K HA -0.018 4.302 4.320 -0.000 0.000 0.216 45 K C 0.363 177.012 176.600 0.080 0.000 1.026 45 K CA 0.774 57.075 56.287 0.025 0.000 0.987 45 K CB -0.373 32.134 32.500 0.012 0.000 0.907 45 K HN 0.019 nan 8.250 nan 0.000 0.448 46 E N 1.658 121.892 120.200 0.056 0.000 1.909 46 E HA -0.024 4.326 4.350 -0.000 0.000 0.253 46 E C -0.006 176.628 176.600 0.055 0.000 1.268 46 E CA 0.161 56.594 56.400 0.055 0.000 0.999 46 E CB 0.040 29.760 29.700 0.033 0.000 1.072 46 E HN 0.259 nan 8.360 nan 0.000 0.428 47 L N 2.060 123.330 121.223 0.078 0.000 2.312 47 L HA -0.116 4.224 4.340 -0.000 0.000 0.517 47 L C 0.566 177.497 176.870 0.101 0.000 0.768 47 L CA 0.365 55.243 54.840 0.065 0.000 2.062 47 L CB -1.091 41.001 42.059 0.055 0.000 1.430 47 L HN 0.434 nan 8.230 nan 0.000 0.437 48 Y N 1.398 121.689 120.300 -0.014 0.000 2.207 48 Y HA -0.127 4.423 4.550 -0.000 0.000 0.287 48 Y C 2.241 178.129 175.900 -0.020 0.000 1.156 48 Y CA 2.261 60.348 58.100 -0.022 0.000 1.182 48 Y CB -0.676 37.769 38.460 -0.026 0.000 0.979 48 Y HN 0.272 nan 8.280 nan 0.000 0.521 49 S N 0.184 115.764 115.700 -0.201 0.000 2.419 49 S HA -0.180 4.290 4.470 -0.000 0.000 0.235 49 S C 2.195 176.686 174.600 -0.181 0.000 1.019 49 S CA 0.993 59.022 58.200 -0.286 0.000 0.982 49 S CB -0.645 62.464 63.200 -0.152 0.000 0.789 49 S HN 0.654 nan 8.310 nan 0.000 0.490 50 A N 0.430 123.198 122.820 -0.087 0.000 1.975 50 A HA 0.465 4.785 4.320 -0.000 0.000 0.215 50 A C 1.480 179.040 177.584 -0.040 0.000 1.170 50 A CA 0.837 52.846 52.037 -0.047 0.000 0.656 50 A CB -0.668 18.327 19.000 -0.008 0.000 0.821 50 A HN 1.045 nan 8.150 nan 0.000 0.449 51 G N 0.337 109.125 108.800 -0.020 0.000 2.638 51 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.269 51 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.269 51 G C -0.042 174.887 174.900 0.048 0.000 1.141 51 G CA -0.152 44.963 45.100 0.024 0.000 1.081 51 G HN 1.445 nan 8.290 nan 0.000 0.527 52 L N -1.456 119.809 121.223 0.069 0.000 2.584 52 L HA 0.541 4.881 4.340 -0.000 0.000 0.272 52 L C 1.101 177.988 176.870 0.028 0.000 1.195 52 L CA 0.388 55.256 54.840 0.047 0.000 0.920 52 L CB 0.661 42.744 42.059 0.041 0.000 1.173 52 L HN 0.634 nan 8.230 nan 0.000 0.489 53 A N 4.526 127.361 122.820 0.025 0.000 2.500 53 A HA 0.440 4.760 4.320 -0.000 0.000 0.267 53 A C 0.596 178.165 177.584 -0.024 0.000 1.290 53 A CA -0.347 51.696 52.037 0.009 0.000 0.928 53 A CB -0.015 19.004 19.000 0.032 0.000 1.066 53 A HN 0.914 nan 8.150 nan 0.000 0.516 54 R N -1.900 118.559 120.500 -0.068 0.000 4.498 54 R HA 0.150 4.490 4.340 -0.000 0.000 0.244 54 R C -1.403 174.787 176.300 -0.184 0.000 0.975 54 R CA -0.275 55.729 56.100 -0.159 0.000 1.233 54 R CB 0.653 30.768 30.300 -0.308 0.000 1.221 54 R HN 0.011 nan 8.270 nan 0.000 0.619 55 V N 1.339 121.181 119.914 -0.119 0.000 3.043 55 V HA 0.104 4.224 4.120 -0.000 0.000 0.357 55 V C 0.163 176.225 176.094 -0.054 0.000 1.372 55 V CA -0.242 62.018 62.300 -0.066 0.000 1.214 55 V CB 0.018 31.834 31.823 -0.011 0.000 1.224 55 V HN 0.756 nan 8.190 nan 0.000 0.507 56 D N 1.653 121.970 120.400 -0.137 0.000 2.973 56 D HA -0.089 4.551 4.640 -0.000 0.000 0.214 56 D C -0.337 175.992 176.300 0.048 0.000 1.079 56 D CA 1.409 55.377 54.000 -0.053 0.000 0.797 56 D CB 0.337 41.055 40.800 -0.137 0.000 1.168 56 D HN 0.388 nan 8.370 nan 0.000 0.515 57 I N 2.418 123.059 120.570 0.118 0.000 2.865 57 I HA 0.411 4.581 4.170 -0.000 0.000 0.302 57 I C -0.256 175.991 176.117 0.215 0.000 1.140 57 I CA -0.857 60.535 61.300 0.153 0.000 1.021 57 I CB 2.226 40.334 38.000 0.180 0.000 1.233 57 I HN 0.408 nan 8.210 nan 0.000 0.427 58 E N 3.998 124.292 120.200 0.157 0.000 2.366 58 E HA 0.658 5.008 4.350 -0.000 0.000 0.278 58 E C -1.446 175.170 176.600 0.027 0.000 0.923 58 E CA -1.027 55.473 56.400 0.166 0.000 0.761 58 E CB 3.322 33.093 29.700 0.117 0.000 1.231 58 E HN 0.424 nan 8.360 nan 0.000 0.443 59 R N 0.359 120.858 120.500 -0.002 0.000 2.629 59 R HA 0.570 4.910 4.340 -0.000 0.000 0.266 59 R C -0.506 175.767 176.300 -0.044 0.000 1.051 59 R CA -0.334 55.689 56.100 -0.128 0.000 0.895 59 R CB 1.677 31.735 30.300 -0.404 0.000 1.246 59 R HN 0.592 nan 8.270 nan 0.000 0.459 60 A N 0.731 123.521 122.820 -0.050 0.000 2.026 60 A HA 0.694 5.014 4.320 -0.000 0.000 0.198 60 A C -0.121 177.447 177.584 -0.027 0.000 1.390 60 A CA 0.744 52.773 52.037 -0.014 0.000 0.915 60 A CB 0.783 19.776 19.000 -0.012 0.000 0.974 60 A HN 0.780 nan 8.150 nan 0.000 0.477 61 A N -0.221 122.565 122.820 -0.055 0.000 1.818 61 A HA 0.472 4.792 4.320 -0.000 0.000 0.267 61 A C -0.674 176.876 177.584 -0.057 0.000 0.972 61 A CA -0.002 52.004 52.037 -0.051 0.000 0.890 61 A CB -0.840 18.145 19.000 -0.024 0.000 0.973 61 A HN 0.643 nan 8.150 nan 0.000 0.332 62 D N 0.522 120.877 120.400 -0.075 0.000 2.809 62 D HA -0.152 4.488 4.640 -0.000 0.000 0.234 62 D C 0.231 176.493 176.300 -0.064 0.000 1.111 62 D CA 1.883 55.844 54.000 -0.064 0.000 0.726 62 D CB -1.029 39.746 40.800 -0.042 0.000 1.089 62 D HN 1.145 nan 8.370 nan 0.000 0.436 63 N N -1.846 116.803 118.700 -0.086 0.000 3.522 63 N HA 0.701 5.441 4.740 -0.000 0.000 0.328 63 N C -1.418 174.035 175.510 -0.093 0.000 1.623 63 N CA -0.610 52.397 53.050 -0.072 0.000 0.812 63 N CB 1.533 39.987 38.487 -0.055 0.000 2.008 63 N HN -0.015 nan 8.380 nan 0.000 0.601 64 V N -1.124 118.749 119.914 -0.067 0.000 3.023 64 V HA 0.669 4.789 4.120 -0.000 0.000 0.294 64 V C -0.683 175.396 176.094 -0.025 0.000 1.324 64 V CA -0.395 61.868 62.300 -0.062 0.000 0.979 64 V CB 1.536 33.332 31.823 -0.046 0.000 1.093 64 V HN 1.072 nan 8.190 nan 0.000 0.434 65 A N 3.105 125.922 122.820 -0.006 0.000 2.676 65 A HA 0.590 4.910 4.320 -0.000 0.000 0.297 65 A C 0.114 177.725 177.584 0.045 0.000 1.132 65 A CA -0.237 51.814 52.037 0.023 0.000 0.972 65 A CB 0.166 19.189 19.000 0.038 0.000 1.197 65 A HN 0.802 nan 8.150 nan 0.000 0.524 66 V N 1.113 121.048 119.914 0.035 0.000 2.790 66 V HA 0.059 4.179 4.120 -0.000 0.000 0.304 66 V C 0.535 176.666 176.094 0.062 0.000 1.142 66 V CA 1.351 63.677 62.300 0.044 0.000 1.282 66 V CB 0.547 32.389 31.823 0.031 0.000 0.877 66 V HN 0.537 nan 8.190 nan 0.000 0.504 67 T N 3.960 118.562 114.554 0.081 0.000 3.201 67 T HA 0.177 4.527 4.350 -0.000 0.000 0.338 67 T C -0.302 174.499 174.700 0.169 0.000 1.095 67 T CA -0.416 61.771 62.100 0.146 0.000 1.426 67 T CB 0.838 69.843 68.868 0.229 0.000 0.956 67 T HN 0.317 nan 8.240 nan 0.000 0.551 68 V N 4.611 124.592 119.914 0.111 0.000 2.304 68 V HA 0.014 4.134 4.120 -0.000 0.000 0.239 68 V C 0.984 177.179 176.094 0.167 0.000 1.201 68 V CA -0.068 62.281 62.300 0.083 0.000 1.254 68 V CB -1.630 30.227 31.823 0.056 0.000 1.335 68 V HN 0.808 nan 8.190 nan 0.000 0.491 69 H N 2.243 121.326 119.070 0.022 0.000 2.972 69 H HA 0.385 4.941 4.556 -0.000 0.000 0.343 69 H C -0.287 175.047 175.328 0.011 0.000 1.054 69 H CA -0.478 55.579 56.048 0.016 0.000 1.412 69 H CB 0.828 30.600 29.762 0.017 0.000 1.385 69 H HN 0.405 nan 8.280 nan 0.000 0.600 70 V N 1.149 121.140 119.914 0.129 0.000 2.823 70 V HA 0.120 4.239 4.120 -0.000 0.000 0.296 70 V C 0.413 176.527 176.094 0.034 0.000 1.250 70 V CA -0.497 61.842 62.300 0.065 0.000 0.939 70 V CB 1.683 33.531 31.823 0.042 0.000 1.062 70 V HN 0.949 nan 8.190 nan 0.000 0.433 71 A N 3.356 126.189 122.820 0.021 0.000 2.209 71 A HA 0.062 4.382 4.320 -0.000 0.000 0.212 71 A C 1.014 178.595 177.584 -0.005 0.000 1.158 71 A CA 1.226 53.266 52.037 0.004 0.000 0.742 71 A CB -0.031 18.968 19.000 -0.000 0.000 0.790 71 A HN 0.683 nan 8.150 nan 0.000 0.472 72 K N 0.388 120.785 120.400 -0.004 0.000 2.701 72 K HA 0.249 4.569 4.320 -0.000 0.000 0.212 72 K C -2.459 174.136 176.600 -0.009 0.000 1.035 72 K CA -1.917 54.362 56.287 -0.013 0.000 1.048 72 K CB 1.754 34.239 32.500 -0.025 0.000 1.234 72 K HN 0.053 nan 8.250 nan 0.000 0.540 73 P HA -0.088 nan 4.420 nan 0.000 0.206 73 P C 1.036 178.332 177.300 -0.007 0.000 1.085 73 P CA 1.600 64.700 63.100 -0.001 0.000 0.746 73 P CB -0.000 31.700 31.700 -0.001 0.000 0.586 74 G N -0.380 108.416 108.800 -0.007 0.000 2.952 74 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.346 74 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.346 74 G C 1.392 176.286 174.900 -0.009 0.000 1.191 74 G CA 1.556 46.650 45.100 -0.010 0.000 0.961 74 G HN 0.334 nan 8.290 nan 0.000 0.588 75 V N 2.940 122.846 119.914 -0.014 0.000 3.099 75 V HA -0.168 3.952 4.120 -0.000 0.000 0.269 75 V C 3.030 179.122 176.094 -0.005 0.000 1.150 75 V CA 2.483 64.775 62.300 -0.013 0.000 1.165 75 V CB -1.080 30.729 31.823 -0.024 0.000 0.756 75 V HN 1.134 nan 8.190 nan 0.000 0.527 76 V N -1.410 118.504 119.914 -0.001 0.000 2.307 76 V HA -0.152 3.967 4.120 -0.000 0.000 0.245 76 V C 1.932 178.030 176.094 0.007 0.000 1.045 76 V CA 2.078 64.382 62.300 0.007 0.000 1.024 76 V CB -0.535 31.295 31.823 0.012 0.000 0.651 76 V HN 0.439 nan 8.190 nan 0.000 0.449 77 I N -0.032 120.540 120.570 0.004 0.000 3.039 77 I HA 0.600 4.770 4.170 -0.000 0.000 0.270 77 I C 1.494 177.611 176.117 0.001 0.000 1.150 77 I CA 0.938 62.240 61.300 0.003 0.000 1.448 77 I CB 0.265 38.266 38.000 0.002 0.000 1.197 77 I HN 0.647 nan 8.210 nan 0.000 0.450 78 G N 2.209 111.008 108.800 -0.002 0.000 2.408 78 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.204 78 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.204 78 G C -0.227 174.670 174.900 -0.004 0.000 1.186 78 G CA -0.214 44.884 45.100 -0.003 0.000 1.139 78 G HN 0.371 nan 8.290 nan 0.000 0.563 79 R N 0.477 120.975 120.500 -0.004 0.000 3.220 79 R HA 0.640 4.980 4.340 -0.000 0.000 0.324 79 R C 0.960 177.258 176.300 -0.003 0.000 1.283 79 R CA 0.493 56.590 56.100 -0.004 0.000 1.387 79 R CB 0.516 30.813 30.300 -0.005 0.000 1.413 79 R HN 2.211 nan 8.270 nan 0.000 0.610 80 G N -0.322 108.477 108.800 -0.003 0.000 4.077 80 G HA2 0.019 3.979 3.960 -0.000 0.000 0.199 80 G HA3 0.019 3.979 3.960 -0.000 0.000 0.199 80 G C 0.534 175.433 174.900 -0.001 0.000 1.302 80 G CA -0.188 44.910 45.100 -0.002 0.000 0.918 80 G HN 0.844 nan 8.290 nan 0.000 0.369 81 G N 0.158 108.958 108.800 -0.001 0.000 3.442 81 G HA2 0.283 4.243 3.960 -0.000 0.000 0.224 81 G HA3 0.283 4.243 3.960 -0.000 0.000 0.224 81 G C 0.377 175.277 174.900 0.001 0.000 0.988 81 G CA 0.985 46.085 45.100 0.000 0.000 1.133 81 G HN 0.590 nan 8.290 nan 0.000 0.659 82 E N 0.356 120.556 120.200 0.000 0.000 2.060 82 E HA 0.150 4.500 4.350 -0.000 0.000 0.189 82 E C 2.196 178.797 176.600 0.002 0.000 0.974 82 E CA 0.926 57.327 56.400 0.001 0.000 0.808 82 E CB -0.060 29.640 29.700 -0.000 0.000 0.768 82 E HN 0.311 nan 8.360 nan 0.000 0.453 83 R N 1.429 121.931 120.500 0.002 0.000 2.096 83 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 83 R C 2.235 178.538 176.300 0.005 0.000 1.134 83 R CA 1.657 57.759 56.100 0.004 0.000 0.917 83 R CB -1.054 29.248 30.300 0.003 0.000 0.832 83 R HN 0.316 nan 8.270 nan 0.000 0.430 84 I N 0.111 120.684 120.570 0.006 0.000 2.236 84 I HA -0.365 3.805 4.170 -0.000 0.000 0.249 84 I C 2.126 178.247 176.117 0.006 0.000 1.102 84 I CA 1.665 62.969 61.300 0.007 0.000 1.365 84 I CB -0.104 37.900 38.000 0.007 0.000 1.051 84 I HN 0.205 nan 8.210 nan 0.000 0.420 85 R N 0.399 120.902 120.500 0.004 0.000 2.057 85 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 85 R C 2.176 178.478 176.300 0.003 0.000 1.136 85 R CA 2.087 58.188 56.100 0.003 0.000 0.952 85 R CB -0.812 29.489 30.300 0.002 0.000 0.848 85 R HN 0.507 nan 8.270 nan 0.000 0.430 86 V N -1.263 118.653 119.914 0.003 0.000 2.759 86 V HA -0.047 4.073 4.120 -0.000 0.000 0.256 86 V C 1.840 177.937 176.094 0.005 0.000 1.080 86 V CA 1.459 63.761 62.300 0.003 0.000 1.101 86 V CB -0.533 31.292 31.823 0.003 0.000 0.698 86 V HN 0.195 nan 8.190 nan 0.000 0.477 87 L N -0.580 120.647 121.223 0.006 0.000 2.249 87 L HA 0.166 4.506 4.340 -0.000 0.000 0.207 87 L C 2.848 179.723 176.870 0.008 0.000 1.090 87 L CA 0.829 55.674 54.840 0.009 0.000 0.802 87 L CB -0.317 41.749 42.059 0.011 0.000 0.947 87 L HN 0.170 nan 8.230 nan 0.000 0.453 88 R N -0.246 120.258 120.500 0.006 0.000 2.307 88 R HA -0.125 4.215 4.340 -0.000 0.000 0.199 88 R C 1.745 178.047 176.300 0.002 0.000 1.000 88 R CA 0.398 56.501 56.100 0.005 0.000 1.023 88 R CB 0.098 30.401 30.300 0.004 0.000 0.908 88 R HN 0.234 nan 8.270 nan 0.000 0.473 89 E N 0.858 121.060 120.200 0.003 0.000 2.086 89 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 89 E C 1.467 178.068 176.600 0.001 0.000 0.975 89 E CA 0.953 57.354 56.400 0.001 0.000 0.813 89 E CB 0.293 29.994 29.700 0.001 0.000 0.768 89 E HN 0.091 nan 8.360 nan 0.000 0.457 90 E N 0.378 120.580 120.200 0.003 0.000 2.152 90 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 90 E C 2.212 178.815 176.600 0.004 0.000 0.983 90 E CA 0.510 56.912 56.400 0.004 0.000 0.818 90 E CB -0.186 29.518 29.700 0.007 0.000 0.758 90 E HN 0.366 nan 8.360 nan 0.000 0.467 91 L N 0.291 121.516 121.223 0.004 0.000 2.079 91 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 91 L C 1.990 178.859 176.870 -0.003 0.000 1.081 91 L CA 1.406 56.247 54.840 0.002 0.000 0.752 91 L CB -0.328 41.732 42.059 0.002 0.000 0.896 91 L HN 0.018 nan 8.230 nan 0.000 0.433 92 A N -1.398 121.420 122.820 -0.004 0.000 2.460 92 A HA 0.078 4.398 4.320 -0.000 0.000 0.258 92 A C 1.585 179.166 177.584 -0.006 0.000 1.300 92 A CA -0.066 51.966 52.037 -0.008 0.000 0.913 92 A CB -0.017 18.978 19.000 -0.009 0.000 1.031 92 A HN 0.036 nan 8.150 nan 0.000 0.512 93 K N -0.068 120.331 120.400 -0.003 0.000 2.417 93 K HA 0.219 4.539 4.320 -0.000 0.000 0.196 93 K C 0.601 177.200 176.600 -0.002 0.000 1.023 93 K CA 0.581 56.866 56.287 -0.002 0.000 1.122 93 K CB -0.041 32.459 32.500 0.000 0.000 0.850 93 K HN 0.473 nan 8.250 nan 0.000 0.521 94 L N -5.463 115.758 121.223 -0.003 0.000 4.117 94 L HA 0.346 4.686 4.340 -0.000 0.000 0.403 94 L C -0.290 176.577 176.870 -0.006 0.000 1.051 94 L CA -0.251 54.588 54.840 -0.002 0.000 1.521 94 L CB 0.019 42.079 42.059 0.002 0.000 1.894 94 L HN -0.273 nan 8.230 nan 0.000 0.632 95 T N 1.881 116.430 114.554 -0.009 0.000 2.874 95 T HA 0.606 4.956 4.350 -0.000 0.000 0.321 95 T C 0.940 175.628 174.700 -0.020 0.000 1.075 95 T CA -0.024 62.067 62.100 -0.015 0.000 0.966 95 T CB 1.256 70.114 68.868 -0.017 0.000 1.001 95 T HN 0.355 nan 8.240 nan 0.000 0.476 96 G N 3.492 112.279 108.800 -0.022 0.000 3.356 96 G HA2 0.132 4.092 3.960 -0.000 0.000 0.239 96 G HA3 0.132 4.092 3.960 -0.000 0.000 0.239 96 G C 0.240 175.123 174.900 -0.028 0.000 1.252 96 G CA 0.007 45.093 45.100 -0.023 0.000 1.611 96 G HN 0.455 nan 8.290 nan 0.000 0.580 97 K N -0.089 120.293 120.400 -0.031 0.000 2.340 97 K HA 0.209 4.529 4.320 -0.000 0.000 0.244 97 K C -0.384 176.197 176.600 -0.031 0.000 0.973 97 K CA -1.052 55.212 56.287 -0.037 0.000 0.828 97 K CB 1.240 33.708 32.500 -0.054 0.000 1.226 97 K HN -0.061 nan 8.250 nan 0.000 0.437 98 N N 2.526 121.206 118.700 -0.032 0.000 2.416 98 N HA -0.022 4.718 4.740 -0.000 0.000 0.291 98 N C -0.501 174.993 175.510 -0.025 0.000 1.257 98 N CA 0.083 53.118 53.050 -0.025 0.000 1.043 98 N CB 0.040 38.512 38.487 -0.025 0.000 1.441 98 N HN 0.368 nan 8.380 nan 0.000 0.490 99 V N 1.595 121.497 119.914 -0.020 0.000 2.341 99 V HA 0.479 4.599 4.120 -0.000 0.000 0.248 99 V C 0.614 176.703 176.094 -0.009 0.000 1.107 99 V CA -1.089 61.201 62.300 -0.016 0.000 1.069 99 V CB -0.474 31.341 31.823 -0.012 0.000 1.177 99 V HN 0.450 nan 8.190 nan 0.000 0.492 100 A N 6.131 128.946 122.820 -0.008 0.000 2.306 100 A HA 0.889 5.209 4.320 -0.000 0.000 0.314 100 A C -0.555 177.033 177.584 0.007 0.000 1.164 100 A CA -0.720 51.317 52.037 -0.001 0.000 0.822 100 A CB 1.475 20.474 19.000 -0.002 0.000 1.130 100 A HN 1.249 nan 8.150 nan 0.000 0.496 101 L N 2.076 123.307 121.223 0.013 0.000 2.303 101 L HA 0.699 5.039 4.340 -0.000 0.000 0.256 101 L C -0.773 176.113 176.870 0.027 0.000 1.034 101 L CA -0.827 54.026 54.840 0.022 0.000 0.832 101 L CB 2.096 44.168 42.059 0.021 0.000 1.403 101 L HN 0.803 nan 8.230 nan 0.000 0.419 102 N N -0.051 118.673 118.700 0.040 0.000 3.439 102 N HA 0.761 5.501 4.740 -0.000 0.000 0.343 102 N C -1.721 173.820 175.510 0.051 0.000 1.597 102 N CA -0.233 52.842 53.050 0.042 0.000 0.733 102 N CB 2.045 40.562 38.487 0.049 0.000 1.973 102 N HN 0.403 nan 8.380 nan 0.000 0.646 103 V N 0.302 120.245 119.914 0.048 0.000 3.242 103 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 103 V C -1.449 174.657 176.094 0.021 0.000 1.352 103 V CA -0.699 61.631 62.300 0.049 0.000 1.052 103 V CB 2.588 34.427 31.823 0.027 0.000 1.101 103 V HN 0.456 nan 8.190 nan 0.000 0.446 104 Q N 1.496 121.303 119.800 0.012 0.000 2.313 104 Q HA 0.388 4.728 4.340 -0.000 0.000 0.255 104 Q C -1.122 174.854 176.000 -0.040 0.000 0.944 104 Q CA -0.323 55.435 55.803 -0.074 0.000 0.881 104 Q CB 2.717 31.276 28.738 -0.299 0.000 1.375 104 Q HN 0.915 nan 8.270 nan 0.000 0.422 105 E N 0.981 121.155 120.200 -0.044 0.000 2.319 105 E HA 0.563 4.913 4.350 -0.000 0.000 0.268 105 E C -0.819 175.762 176.600 -0.031 0.000 1.050 105 E CA -0.582 55.803 56.400 -0.024 0.000 0.878 105 E CB 1.325 31.012 29.700 -0.021 0.000 1.066 105 E HN 0.248 nan 8.360 nan 0.000 0.406 106 V N 3.373 123.279 119.914 -0.014 0.000 2.459 106 V HA 0.077 4.197 4.120 -0.000 0.000 0.295 106 V C -0.273 175.813 176.094 -0.014 0.000 1.029 106 V CA -0.771 61.522 62.300 -0.012 0.000 0.874 106 V CB 1.523 33.348 31.823 0.004 0.000 0.985 106 V HN 0.688 nan 8.190 nan 0.000 0.438 107 Q N 2.799 122.590 119.800 -0.016 0.000 2.362 107 Q HA 0.228 4.568 4.340 -0.000 0.000 0.215 107 Q C 0.292 176.284 176.000 -0.013 0.000 0.944 107 Q CA 0.321 56.115 55.803 -0.015 0.000 0.964 107 Q CB -0.421 28.307 28.738 -0.017 0.000 0.998 107 Q HN 0.635 nan 8.270 nan 0.000 0.488 108 N N -0.526 118.168 118.700 -0.011 0.000 5.326 108 N HA -0.032 4.708 4.740 -0.000 0.000 0.147 108 N C -2.613 172.892 175.510 -0.009 0.000 1.192 108 N CA -0.244 52.800 53.050 -0.010 0.000 1.002 108 N CB 0.887 39.368 38.487 -0.010 0.000 1.610 108 N HN -0.101 nan 8.380 nan 0.000 1.009 109 P HA -0.131 nan 4.420 nan 0.000 0.219 109 P C 0.800 178.092 177.300 -0.012 0.000 1.146 109 P CA 1.048 64.142 63.100 -0.010 0.000 0.808 109 P CB 0.479 32.169 31.700 -0.016 0.000 0.779 110 N N 0.738 119.430 118.700 -0.013 0.000 2.106 110 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 110 N C 1.856 177.361 175.510 -0.007 0.000 1.029 110 N CA 0.944 53.986 53.050 -0.013 0.000 0.848 110 N CB -0.931 37.548 38.487 -0.013 0.000 1.007 110 N HN 0.248 nan 8.380 nan 0.000 0.423 111 L N 0.696 121.917 121.223 -0.004 0.000 2.721 111 L HA 0.025 4.365 4.340 -0.000 0.000 0.241 111 L C 0.698 177.569 176.870 0.001 0.000 1.168 111 L CA 0.346 55.186 54.840 -0.001 0.000 0.866 111 L CB -0.398 41.658 42.059 -0.005 0.000 0.996 111 L HN -0.001 nan 8.230 nan 0.000 0.451 112 S N -0.379 115.320 115.700 -0.002 0.000 2.406 112 S HA 0.507 4.977 4.470 -0.000 0.000 0.224 112 S C 1.110 175.699 174.600 -0.018 0.000 1.426 112 S CA -0.118 58.081 58.200 -0.001 0.000 1.179 112 S CB 1.178 64.383 63.200 0.009 0.000 1.042 112 S HN 0.292 nan 8.310 nan 0.000 0.479 113 A N 6.931 129.734 122.820 -0.027 0.000 1.894 113 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 113 A C -0.567 176.964 177.584 -0.088 0.000 1.237 113 A CA 2.126 54.127 52.037 -0.060 0.000 0.660 113 A CB -2.037 16.912 19.000 -0.085 0.000 0.835 113 A HN 0.644 nan 8.150 nan 0.000 0.461 114 P HA -0.195 nan 4.420 nan 0.000 0.219 114 P C 1.293 178.549 177.300 -0.074 0.000 1.149 114 P CA 1.263 64.297 63.100 -0.109 0.000 0.835 114 P CB -0.126 31.526 31.700 -0.079 0.000 0.778 115 L N -1.813 119.382 121.223 -0.046 0.000 2.062 115 L HA -0.079 4.261 4.340 -0.000 0.000 0.202 115 L C 2.321 179.168 176.870 -0.038 0.000 1.079 115 L CA 0.945 55.767 54.840 -0.029 0.000 0.755 115 L CB -1.389 40.659 42.059 -0.018 0.000 0.913 115 L HN -0.219 nan 8.230 nan 0.000 0.445 116 V N 0.843 120.734 119.914 -0.039 0.000 2.428 116 V HA -0.368 3.752 4.120 -0.000 0.000 0.255 116 V C 2.727 178.794 176.094 -0.046 0.000 1.080 116 V CA 1.900 64.176 62.300 -0.039 0.000 1.083 116 V CB -1.347 30.457 31.823 -0.031 0.000 0.665 116 V HN 0.513 nan 8.190 nan 0.000 0.461 117 A N -0.499 122.284 122.820 -0.062 0.000 1.832 117 A HA -0.259 4.060 4.320 -0.000 0.000 0.214 117 A C 2.200 179.739 177.584 -0.074 0.000 1.200 117 A CA 1.827 53.818 52.037 -0.076 0.000 0.610 117 A CB -0.555 18.371 19.000 -0.124 0.000 0.842 117 A HN 0.578 nan 8.150 nan 0.000 0.444 118 Q N -0.916 118.842 119.800 -0.069 0.000 2.226 118 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 118 Q C 2.244 178.238 176.000 -0.009 0.000 0.975 118 Q CA 1.325 57.109 55.803 -0.032 0.000 0.866 118 Q CB -0.210 28.551 28.738 0.038 0.000 0.915 118 Q HN 0.687 nan 8.270 nan 0.000 0.440 119 R N 0.546 121.028 120.500 -0.029 0.000 2.096 119 R HA -0.174 4.166 4.340 -0.000 0.000 0.229 119 R C 2.124 178.390 176.300 -0.058 0.000 1.134 119 R CA 1.880 57.953 56.100 -0.045 0.000 0.917 119 R CB -0.388 29.879 30.300 -0.054 0.000 0.832 119 R HN 0.074 nan 8.270 nan 0.000 0.430 120 V N 1.378 121.258 119.914 -0.055 0.000 2.237 120 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 120 V C 2.565 178.644 176.094 -0.026 0.000 1.046 120 V CA 2.010 64.278 62.300 -0.053 0.000 1.007 120 V CB -1.081 30.725 31.823 -0.028 0.000 0.638 120 V HN 0.657 nan 8.190 nan 0.000 0.445 121 A N -0.751 122.056 122.820 -0.022 0.000 2.054 121 A HA -0.327 3.993 4.320 -0.000 0.000 0.223 121 A C 2.170 179.754 177.584 0.000 0.000 1.169 121 A CA 2.377 54.401 52.037 -0.020 0.000 0.655 121 A CB -0.495 18.460 19.000 -0.075 0.000 0.812 121 A HN 0.701 nan 8.150 nan 0.000 0.462 122 E N -0.944 119.260 120.200 0.007 0.000 2.021 122 E HA -0.157 4.193 4.350 -0.000 0.000 0.189 122 E C 2.269 178.898 176.600 0.047 0.000 0.980 122 E CA 0.954 57.376 56.400 0.037 0.000 0.803 122 E CB -0.220 29.504 29.700 0.040 0.000 0.766 122 E HN 0.752 nan 8.360 nan 0.000 0.449 123 Q N 0.547 120.345 119.800 -0.003 0.000 2.217 123 Q HA -0.213 4.127 4.340 -0.000 0.000 0.209 123 Q C 2.173 178.307 176.000 0.222 0.000 0.988 123 Q CA 1.159 56.963 55.803 0.002 0.000 0.878 123 Q CB -0.216 28.327 28.738 -0.325 0.000 0.909 123 Q HN 0.369 nan 8.270 nan 0.000 0.424 124 I N 0.843 121.489 120.570 0.128 0.000 2.113 124 I HA -0.289 3.881 4.170 -0.000 0.000 0.238 124 I C 2.016 178.209 176.117 0.127 0.000 1.070 124 I CA 1.414 62.802 61.300 0.147 0.000 1.332 124 I CB -0.357 37.701 38.000 0.097 0.000 1.044 124 I HN 0.252 nan 8.210 nan 0.000 0.402 125 E N 0.606 120.852 120.200 0.077 0.000 2.233 125 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 125 E C 1.959 178.588 176.600 0.048 0.000 1.004 125 E CA 1.070 57.489 56.400 0.030 0.000 0.819 125 E CB -0.228 29.485 29.700 0.023 0.000 0.738 125 E HN 0.480 nan 8.360 nan 0.000 0.478 126 R N 0.534 121.114 120.500 0.133 0.000 2.313 126 R HA 0.110 4.450 4.340 -0.000 0.000 0.199 126 R C -0.438 175.882 176.300 0.033 0.000 0.958 126 R CA -0.139 56.044 56.100 0.137 0.000 1.047 126 R CB 0.083 30.581 30.300 0.331 0.000 0.955 126 R HN -0.068 nan 8.270 nan 0.000 0.481 127 R N -0.442 120.101 120.500 0.070 0.000 1.558 127 R HA -0.186 4.154 4.340 -0.000 0.000 0.397 127 R C -1.323 174.901 176.300 -0.127 0.000 1.289 127 R CA 0.615 56.715 56.100 0.001 0.000 1.129 127 R CB -1.319 28.936 30.300 -0.074 0.000 3.317 127 R HN 0.103 nan 8.270 nan 0.000 0.487 128 F N -0.030 119.946 119.950 0.043 0.000 2.745 128 F HA 0.602 5.129 4.527 -0.000 0.000 0.316 128 F C -0.057 175.766 175.800 0.039 0.000 1.155 128 F CA -0.483 57.538 58.000 0.034 0.000 0.937 128 F CB 1.389 40.405 39.000 0.027 0.000 1.361 128 F HN 0.465 nan 8.300 nan 0.000 0.472 129 A N 1.369 124.388 122.820 0.333 0.000 2.981 129 A HA 0.387 4.707 4.320 -0.000 0.000 0.280 129 A C 0.891 178.568 177.584 0.154 0.000 1.797 129 A CA -0.058 52.090 52.037 0.185 0.000 1.456 129 A CB -1.179 17.916 19.000 0.158 0.000 1.057 129 A HN 0.646 nan 8.150 nan 0.000 0.602 130 V N 1.745 121.745 119.914 0.144 0.000 2.636 130 V HA -0.305 3.815 4.120 -0.000 0.000 0.258 130 V C 2.561 178.705 176.094 0.085 0.000 1.092 130 V CA 2.515 64.883 62.300 0.114 0.000 1.110 130 V CB -1.069 30.821 31.823 0.112 0.000 0.685 130 V HN 0.873 nan 8.190 nan 0.000 0.481 131 R N 0.504 121.053 120.500 0.081 0.000 2.048 131 R HA 0.006 4.346 4.340 -0.000 0.000 0.224 131 R C 2.541 178.874 176.300 0.055 0.000 1.163 131 R CA 1.456 57.596 56.100 0.067 0.000 0.956 131 R CB -0.600 29.739 30.300 0.064 0.000 0.849 131 R HN 0.358 nan 8.270 nan 0.000 0.435 132 R N 0.053 120.589 120.500 0.060 0.000 2.117 132 R HA -0.150 4.190 4.340 -0.000 0.000 0.243 132 R C 1.918 178.234 176.300 0.028 0.000 1.143 132 R CA 1.658 57.787 56.100 0.048 0.000 0.968 132 R CB -0.418 29.922 30.300 0.066 0.000 0.863 132 R HN 0.340 nan 8.270 nan 0.000 0.444 133 A N 1.209 124.047 122.820 0.031 0.000 1.873 133 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 133 A C 2.161 179.734 177.584 -0.019 0.000 1.193 133 A CA 1.756 53.783 52.037 -0.017 0.000 0.629 133 A CB -0.551 18.444 19.000 -0.008 0.000 0.826 133 A HN 0.379 nan 8.150 nan 0.000 0.447 134 I N -1.340 119.233 120.570 0.006 0.000 2.439 134 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 134 I C 2.377 178.487 176.117 -0.011 0.000 1.139 134 I CA 1.433 62.732 61.300 -0.001 0.000 1.438 134 I CB -0.182 37.827 38.000 0.016 0.000 1.085 134 I HN 0.162 nan 8.210 nan 0.000 0.427 135 K N 0.988 121.388 120.400 0.000 0.000 2.211 135 K HA -0.148 4.172 4.320 -0.000 0.000 0.203 135 K C 2.030 178.624 176.600 -0.010 0.000 1.050 135 K CA 1.422 57.707 56.287 -0.003 0.000 0.945 135 K CB -0.023 32.485 32.500 0.014 0.000 0.732 135 K HN 0.361 nan 8.250 nan 0.000 0.451 136 Q N -1.393 118.399 119.800 -0.013 0.000 2.107 136 Q HA 0.126 4.466 4.340 -0.000 0.000 0.195 136 Q C 2.030 178.014 176.000 -0.027 0.000 0.964 136 Q CA 0.897 56.688 55.803 -0.020 0.000 0.833 136 Q CB -0.110 28.611 28.738 -0.028 0.000 0.910 136 Q HN 0.330 nan 8.270 nan 0.000 0.465 137 A N 0.434 123.233 122.820 -0.033 0.000 1.986 137 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 137 A C 2.013 179.583 177.584 -0.024 0.000 1.171 137 A CA 1.509 53.526 52.037 -0.033 0.000 0.640 137 A CB -0.410 18.570 19.000 -0.034 0.000 0.811 137 A HN 0.238 nan 8.150 nan 0.000 0.451 138 V N -0.743 119.156 119.914 -0.025 0.000 3.647 138 V HA -0.012 4.108 4.120 -0.000 0.000 0.279 138 V C 2.071 178.153 176.094 -0.020 0.000 1.314 138 V CA 1.440 63.724 62.300 -0.026 0.000 1.125 138 V CB 0.314 32.106 31.823 -0.052 0.000 0.907 138 V HN 0.653 nan 8.190 nan 0.000 0.434 139 Q N 0.589 120.379 119.800 -0.017 0.000 2.391 139 Q HA 0.074 4.414 4.340 -0.000 0.000 0.211 139 Q C 2.111 178.107 176.000 -0.008 0.000 0.908 139 Q CA 1.086 56.883 55.803 -0.011 0.000 0.920 139 Q CB -0.033 28.700 28.738 -0.009 0.000 1.056 139 Q HN 0.519 nan 8.270 nan 0.000 0.523 140 R N -0.764 119.729 120.500 -0.012 0.000 2.056 140 R HA -0.014 4.326 4.340 -0.000 0.000 0.227 140 R C 1.765 178.061 176.300 -0.005 0.000 1.149 140 R CA 1.499 57.592 56.100 -0.011 0.000 0.937 140 R CB -0.347 29.942 30.300 -0.019 0.000 0.835 140 R HN 0.184 nan 8.270 nan 0.000 0.430 141 V N 1.527 121.439 119.914 -0.004 0.000 2.909 141 V HA -0.271 3.849 4.120 -0.000 0.000 0.265 141 V C 2.231 178.333 176.094 0.013 0.000 1.128 141 V CA 1.255 63.558 62.300 0.005 0.000 1.149 141 V CB -0.433 31.396 31.823 0.011 0.000 0.725 141 V HN 0.415 nan 8.190 nan 0.000 0.511 142 M N -1.033 118.573 119.600 0.010 0.000 2.357 142 M HA 0.037 4.517 4.480 -0.000 0.000 0.266 142 M C 2.061 178.369 176.300 0.013 0.000 1.095 142 M CA 1.256 56.566 55.300 0.016 0.000 1.156 142 M CB -0.488 32.119 32.600 0.012 0.000 1.365 142 M HN 0.398 nan 8.290 nan 0.000 0.447 143 E N -0.088 120.116 120.200 0.007 0.000 2.250 143 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 143 E C 0.902 177.504 176.600 0.003 0.000 0.986 143 E CA 0.589 56.992 56.400 0.005 0.000 0.849 143 E CB 0.135 29.836 29.700 0.002 0.000 0.797 143 E HN 0.362 nan 8.360 nan 0.000 0.482 144 S N 0.596 116.296 115.700 0.001 0.000 2.994 144 S HA 0.309 4.779 4.470 -0.000 0.000 0.247 144 S C 0.625 175.225 174.600 -0.001 0.000 1.323 144 S CA -0.076 58.123 58.200 -0.002 0.000 1.246 144 S CB -0.274 62.923 63.200 -0.005 0.000 0.994 144 S HN 0.249 nan 8.310 nan 0.000 0.484 145 G N 0.218 109.020 108.800 0.002 0.000 2.515 145 G HA2 0.331 4.290 3.960 -0.000 0.000 0.208 145 G HA3 0.331 4.290 3.960 -0.000 0.000 0.208 145 G C -0.039 174.862 174.900 0.002 0.000 0.737 145 G CA -0.188 44.913 45.100 0.001 0.000 0.987 145 G HN 1.795 nan 8.290 nan 0.000 0.307 146 A N 2.131 124.959 122.820 0.013 0.000 2.515 146 A HA 0.867 5.187 4.320 -0.000 0.000 0.292 146 A C 0.369 177.990 177.584 0.061 0.000 1.065 146 A CA 0.146 52.197 52.037 0.024 0.000 0.641 146 A CB 0.623 19.643 19.000 0.035 0.000 1.306 146 A HN 0.748 nan 8.150 nan 0.000 0.441 147 K N -0.565 119.909 120.400 0.123 0.000 2.491 147 K HA 0.388 4.708 4.320 -0.000 0.000 0.211 147 K C 0.439 177.219 176.600 0.299 0.000 1.210 147 K CA 0.715 57.137 56.287 0.226 0.000 1.003 147 K CB 1.737 34.427 32.500 0.316 0.000 1.009 147 K HN 1.095 nan 8.250 nan 0.000 0.577 148 G N 0.644 109.628 108.800 0.305 0.000 2.742 148 G HA2 0.663 4.623 3.960 -0.000 0.000 0.296 148 G HA3 0.663 4.623 3.960 -0.000 0.000 0.296 148 G C -1.900 173.096 174.900 0.159 0.000 1.436 148 G CA -0.481 44.747 45.100 0.214 0.000 0.928 148 G HN 0.063 nan 8.290 nan 0.000 0.520 149 A N 1.202 124.063 122.820 0.067 0.000 2.513 149 A HA 0.850 5.170 4.320 -0.000 0.000 0.296 149 A C -0.984 176.585 177.584 -0.025 0.000 1.052 149 A CA -0.676 51.390 52.037 0.049 0.000 0.714 149 A CB 2.024 21.042 19.000 0.030 0.000 1.279 149 A HN 0.884 nan 8.150 nan 0.000 0.397 150 K N 1.770 122.177 120.400 0.012 0.000 2.501 150 K HA 0.739 5.059 4.320 -0.000 0.000 0.252 150 K C -1.936 174.689 176.600 0.042 0.000 0.934 150 K CA -0.451 55.775 56.287 -0.101 0.000 0.797 150 K CB 2.313 34.691 32.500 -0.204 0.000 1.270 150 K HN 0.600 nan 8.250 nan 0.000 0.431 151 V N 4.949 124.815 119.914 -0.078 0.000 2.888 151 V HA 0.591 4.711 4.120 -0.000 0.000 0.309 151 V C -0.933 175.156 176.094 -0.009 0.000 1.114 151 V CA -0.791 61.528 62.300 0.032 0.000 0.940 151 V CB 2.066 33.898 31.823 0.016 0.000 1.021 151 V HN 0.710 nan 8.190 nan 0.000 0.426 152 I N 3.184 123.819 120.570 0.109 0.000 2.607 152 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 152 I C -0.648 175.564 176.117 0.158 0.000 1.129 152 I CA -0.755 60.629 61.300 0.140 0.000 1.042 152 I CB 2.268 40.391 38.000 0.204 0.000 1.242 152 I HN 0.271 nan 8.210 nan 0.000 0.421 153 V N 4.167 124.166 119.914 0.142 0.000 2.997 153 V HA 0.344 4.464 4.120 -0.000 0.000 0.311 153 V C 0.826 177.002 176.094 0.137 0.000 1.066 153 V CA -0.122 62.260 62.300 0.136 0.000 1.039 153 V CB 1.914 33.806 31.823 0.115 0.000 1.081 153 V HN 1.005 nan 8.190 nan 0.000 0.467 154 S N 2.369 118.151 115.700 0.138 0.000 2.074 154 S HA 0.386 4.856 4.470 -0.000 0.000 0.169 154 S C 0.444 175.103 174.600 0.099 0.000 1.394 154 S CA 0.260 58.534 58.200 0.123 0.000 1.971 154 S CB -0.199 63.084 63.200 0.138 0.000 0.449 154 S HN 1.244 nan 8.310 nan 0.000 0.364 155 G N -1.446 107.410 108.800 0.092 0.000 2.617 155 G HA2 0.623 4.583 3.960 -0.000 0.000 0.306 155 G HA3 0.623 4.583 3.960 -0.000 0.000 0.306 155 G C -0.490 174.453 174.900 0.072 0.000 1.360 155 G CA -0.967 44.175 45.100 0.070 0.000 0.983 155 G HN 0.560 nan 8.290 nan 0.000 0.496 156 R N 0.684 121.207 120.500 0.039 0.000 3.295 156 R HA -0.122 4.218 4.340 -0.000 0.000 0.378 156 R C 0.228 176.521 176.300 -0.013 0.000 1.058 156 R CA -0.161 55.929 56.100 -0.016 0.000 0.854 156 R CB -1.808 28.510 30.300 0.030 0.000 1.670 156 R HN 0.622 nan 8.270 nan 0.000 0.470 157 I N 0.573 121.160 120.570 0.028 0.000 2.815 157 I HA -0.088 4.081 4.170 -0.000 0.000 0.291 157 I C 1.845 177.968 176.117 0.010 0.000 1.209 157 I CA 1.929 63.263 61.300 0.057 0.000 1.431 157 I CB 0.361 38.397 38.000 0.060 0.000 1.351 157 I HN 0.563 nan 8.210 nan 0.000 0.585 158 G N 4.139 112.980 108.800 0.069 0.000 2.530 158 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.247 158 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.247 158 G C 1.045 175.915 174.900 -0.050 0.000 1.067 158 G CA 0.560 45.686 45.100 0.044 0.000 0.650 158 G HN 1.681 nan 8.290 nan 0.000 0.531 159 G N -1.059 107.553 108.800 -0.313 0.000 2.485 159 G HA2 0.378 4.338 3.960 -0.000 0.000 0.181 159 G HA3 0.378 4.338 3.960 -0.000 0.000 0.181 159 G C 0.768 175.341 174.900 -0.546 0.000 0.999 159 G CA 1.036 45.587 45.100 -0.915 0.000 0.721 159 G HN 2.253 nan 8.290 nan 0.000 0.486 160 A N 0.784 123.444 122.820 -0.266 0.000 2.587 160 A HA 0.415 4.734 4.320 -0.000 0.000 0.235 160 A C 1.144 178.633 177.584 -0.158 0.000 1.044 160 A CA 1.392 53.333 52.037 -0.161 0.000 0.754 160 A CB 0.054 19.001 19.000 -0.089 0.000 0.968 160 A HN 0.541 nan 8.150 nan 0.000 0.509 161 E N 0.621 120.754 120.200 -0.112 0.000 2.472 161 E HA -0.133 4.217 4.350 -0.000 0.000 0.200 161 E C 0.567 177.137 176.600 -0.050 0.000 1.046 161 E CA 0.699 57.053 56.400 -0.077 0.000 0.871 161 E CB 0.100 29.770 29.700 -0.051 0.000 0.806 161 E HN 0.707 nan 8.360 nan 0.000 0.533 162 Q N 1.249 121.020 119.800 -0.048 0.000 2.844 162 Q HA 0.208 4.548 4.340 -0.000 0.000 0.235 162 Q C -0.840 175.147 176.000 -0.023 0.000 1.336 162 Q CA -0.300 55.485 55.803 -0.029 0.000 1.026 162 Q CB 0.030 28.753 28.738 -0.025 0.000 1.513 162 Q HN 0.129 nan 8.270 nan 0.000 0.577 163 A N 4.773 127.584 122.820 -0.015 0.000 2.544 163 A HA -0.070 4.250 4.320 -0.000 0.000 0.286 163 A C 0.345 177.936 177.584 0.010 0.000 1.274 163 A CA 0.378 52.416 52.037 0.001 0.000 0.943 163 A CB -0.270 18.738 19.000 0.012 0.000 1.032 163 A HN 0.777 nan 8.150 nan 0.000 0.560 164 R N 0.642 121.151 120.500 0.014 0.000 2.240 164 R HA 0.571 4.911 4.340 -0.000 0.000 0.123 164 R C 0.025 176.349 176.300 0.041 0.000 0.659 164 R CA 0.562 56.676 56.100 0.023 0.000 1.732 164 R CB 0.130 30.445 30.300 0.025 0.000 0.775 164 R HN 0.643 nan 8.270 nan 0.000 0.653 165 T N 0.514 115.101 114.554 0.056 0.000 4.124 165 T HA 0.032 4.382 4.350 -0.000 0.000 0.292 165 T C -1.854 172.911 174.700 0.108 0.000 0.676 165 T CA -0.444 61.705 62.100 0.081 0.000 0.903 165 T CB 0.440 69.349 68.868 0.068 0.000 1.257 165 T HN 0.409 nan 8.240 nan 0.000 0.466 166 E N 2.985 123.261 120.200 0.127 0.000 2.313 166 E HA 0.548 4.898 4.350 -0.000 0.000 0.276 166 E C -0.104 176.640 176.600 0.240 0.000 1.031 166 E CA -0.383 56.112 56.400 0.158 0.000 0.857 166 E CB 0.591 30.364 29.700 0.122 0.000 1.040 166 E HN 0.630 nan 8.360 nan 0.000 0.408 167 W N 4.159 125.474 121.300 0.026 0.000 2.727 167 W HA 0.585 5.245 4.660 -0.000 0.000 0.623 167 W C -0.321 176.215 176.519 0.029 0.000 2.049 167 W CA 1.036 58.394 57.345 0.022 0.000 1.011 167 W CB -0.424 29.039 29.460 0.004 0.000 3.084 167 W HN 0.706 nan 8.180 nan 0.000 0.663 168 A N 0.379 123.179 122.820 -0.032 0.000 2.434 168 A HA 0.390 4.710 4.320 -0.000 0.000 0.686 168 A C -0.598 176.651 177.584 -0.559 0.000 0.138 168 A CA 0.023 51.923 52.037 -0.227 0.000 0.027 168 A CB -1.870 17.097 19.000 -0.055 0.000 3.973 168 A HN 1.889 nan 8.150 nan 0.000 0.548 169 A N 2.143 124.630 122.820 -0.554 0.000 2.597 169 A HA 0.893 5.213 4.320 -0.000 0.000 0.292 169 A C -0.727 176.701 177.584 -0.260 0.000 1.057 169 A CA 0.509 52.263 52.037 -0.471 0.000 0.674 169 A CB 1.195 19.743 19.000 -0.753 0.000 1.278 169 A HN 2.090 nan 8.150 nan 0.000 0.416 170 Q N -0.021 119.687 119.800 -0.154 0.000 2.416 170 Q HA 0.567 4.907 4.340 -0.000 0.000 0.281 170 Q C 0.455 176.428 176.000 -0.045 0.000 1.067 170 Q CA 0.409 56.167 55.803 -0.075 0.000 0.809 170 Q CB 2.044 30.758 28.738 -0.041 0.000 1.418 170 Q HN 2.675 nan 8.270 nan 0.000 0.411 171 G N 2.480 111.265 108.800 -0.024 0.000 2.833 171 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 171 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 171 G C -0.751 174.117 174.900 -0.053 0.000 1.412 171 G CA -0.031 45.063 45.100 -0.010 0.000 0.986 171 G HN 0.605 nan 8.290 nan 0.000 0.556 172 R N -1.177 119.262 120.500 -0.101 0.000 2.643 172 R HA 0.589 4.929 4.340 -0.000 0.000 0.269 172 R C -1.569 174.538 176.300 -0.322 0.000 1.037 172 R CA -0.408 55.542 56.100 -0.249 0.000 0.894 172 R CB 2.547 32.592 30.300 -0.425 0.000 1.238 172 R HN 0.799 nan 8.270 nan 0.000 0.459 173 V N 2.267 122.006 119.914 -0.291 0.000 3.138 173 V HA 0.166 4.286 4.120 -0.000 0.000 0.307 173 V C -2.497 173.504 176.094 -0.155 0.000 0.985 173 V CA -1.033 61.153 62.300 -0.191 0.000 1.291 173 V CB 1.375 33.140 31.823 -0.097 0.000 0.933 173 V HN 0.620 nan 8.190 nan 0.000 0.504 174 P HA 0.227 nan 4.420 nan 0.000 0.266 174 P C 0.693 178.000 177.300 0.013 0.000 1.419 174 P CA 0.034 63.093 63.100 -0.068 0.000 1.112 174 P CB 0.585 32.241 31.700 -0.073 0.000 1.438 175 L N 1.614 122.804 121.223 -0.054 0.000 2.610 175 L HA -0.040 4.300 4.340 -0.000 0.000 0.232 175 L C 1.760 178.586 176.870 -0.073 0.000 1.149 175 L CA 1.205 56.001 54.840 -0.073 0.000 0.872 175 L CB -0.805 41.122 42.059 -0.219 0.000 0.992 175 L HN 0.490 nan 8.230 nan 0.000 0.447 176 H N -2.055 117.102 119.070 0.144 0.000 2.654 176 H HA 0.270 4.826 4.556 -0.000 0.000 0.264 176 H C 0.353 175.828 175.328 0.244 0.000 0.954 176 H CA 0.141 56.308 56.048 0.198 0.000 1.199 176 H CB 0.353 30.161 29.762 0.076 0.000 1.446 176 H HN 0.141 nan 8.280 nan 0.000 0.516 177 T N 3.292 117.997 114.554 0.251 0.000 2.832 177 T HA 0.077 4.427 4.350 -0.000 0.000 0.296 177 T C 1.588 176.354 174.700 0.110 0.000 0.968 177 T CA -0.343 61.857 62.100 0.167 0.000 1.107 177 T CB 1.464 70.409 68.868 0.128 0.000 0.916 177 T HN 0.001 nan 8.240 nan 0.000 0.517 178 L N 2.804 124.047 121.223 0.033 0.000 2.102 178 L HA 0.070 4.410 4.340 -0.000 0.000 0.202 178 L C 2.000 178.858 176.870 -0.020 0.000 1.076 178 L CA 1.515 56.301 54.840 -0.090 0.000 0.761 178 L CB -0.694 41.278 42.059 -0.144 0.000 0.921 178 L HN 0.699 nan 8.230 nan 0.000 0.444 179 R N 0.073 120.587 120.500 0.024 0.000 4.860 179 R HA 0.328 4.668 4.340 -0.000 0.000 0.191 179 R C 0.707 177.066 176.300 0.098 0.000 1.936 179 R CA 0.540 56.665 56.100 0.043 0.000 1.609 179 R CB -0.317 30.009 30.300 0.043 0.000 1.392 179 R HN 0.132 nan 8.270 nan 0.000 0.844 180 A N 1.719 124.611 122.820 0.120 0.000 1.964 180 A HA 0.051 4.371 4.320 -0.000 0.000 0.198 180 A C 0.340 178.009 177.584 0.142 0.000 1.599 180 A CA 0.221 52.414 52.037 0.260 0.000 0.968 180 A CB 0.109 19.305 19.000 0.327 0.000 1.029 180 A HN 0.644 nan 8.150 nan 0.000 0.508 181 N N -0.737 118.014 118.700 0.086 0.000 2.402 181 N HA -0.144 4.596 4.740 -0.000 0.000 0.292 181 N C -0.982 174.565 175.510 0.061 0.000 1.488 181 N CA 0.929 53.999 53.050 0.034 0.000 0.667 181 N CB -1.318 37.149 38.487 -0.033 0.000 0.954 181 N HN 0.488 nan 8.380 nan 0.000 0.478 182 I N 1.212 121.852 120.570 0.117 0.000 2.692 182 I HA 0.260 4.430 4.170 -0.000 0.000 0.293 182 I C -0.628 175.571 176.117 0.137 0.000 1.200 182 I CA -0.942 60.456 61.300 0.164 0.000 1.036 182 I CB 1.890 40.061 38.000 0.285 0.000 1.258 182 I HN 0.416 nan 8.210 nan 0.000 0.421 183 D N 3.982 124.446 120.400 0.106 0.000 2.264 183 D HA 0.217 4.857 4.640 -0.000 0.000 0.250 183 D C -1.400 174.933 176.300 0.056 0.000 1.113 183 D CA 0.260 54.305 54.000 0.075 0.000 0.871 183 D CB 0.984 41.804 40.800 0.034 0.000 1.167 183 D HN 0.313 nan 8.370 nan 0.000 0.447 184 Y N 2.435 122.670 120.300 -0.109 0.000 2.328 184 Y HA 0.616 5.166 4.550 -0.000 0.000 0.333 184 Y C -0.455 175.341 175.900 -0.175 0.000 0.958 184 Y CA -0.877 57.047 58.100 -0.293 0.000 1.167 184 Y CB 1.354 39.621 38.460 -0.322 0.000 1.151 184 Y HN 0.320 nan 8.280 nan 0.000 0.470 185 G N 5.328 113.708 108.800 -0.700 0.000 2.495 185 G HA2 0.522 4.482 3.960 -0.000 0.000 0.318 185 G HA3 0.522 4.482 3.960 -0.000 0.000 0.318 185 G C -2.430 172.154 174.900 -0.526 0.000 1.257 185 G CA -0.679 44.076 45.100 -0.574 0.000 0.962 185 G HN 0.581 nan 8.290 nan 0.000 0.483 186 F N 1.861 121.486 119.950 -0.541 0.000 2.547 186 F HA 0.802 5.329 4.527 -0.000 0.000 0.316 186 F C -0.444 175.259 175.800 -0.161 0.000 1.121 186 F CA -1.408 56.404 58.000 -0.312 0.000 0.911 186 F CB 2.085 40.926 39.000 -0.265 0.000 1.179 186 F HN 0.758 nan 8.300 nan 0.000 0.443 187 A N 6.160 128.519 122.820 -0.768 0.000 2.422 187 A HA 0.684 5.004 4.320 -0.000 0.000 0.302 187 A C -2.066 175.108 177.584 -0.684 0.000 1.041 187 A CA -0.714 50.892 52.037 -0.718 0.000 0.708 187 A CB 1.328 20.142 19.000 -0.309 0.000 1.257 187 A HN 0.646 nan 8.150 nan 0.000 0.414 188 L N 2.569 123.443 121.223 -0.582 0.000 2.295 188 L HA 0.451 4.791 4.340 -0.000 0.000 0.288 188 L C 0.925 177.708 176.870 -0.145 0.000 1.079 188 L CA 0.285 54.947 54.840 -0.296 0.000 0.830 188 L CB -0.034 41.895 42.059 -0.218 0.000 1.200 188 L HN 0.877 nan 8.230 nan 0.000 0.438 189 A N 6.250 129.033 122.820 -0.063 0.000 2.340 189 A HA 0.713 5.033 4.320 -0.000 0.000 0.268 189 A C 0.146 177.722 177.584 -0.013 0.000 1.100 189 A CA -0.393 51.632 52.037 -0.020 0.000 0.803 189 A CB 0.542 19.558 19.000 0.026 0.000 1.043 189 A HN 0.767 nan 8.150 nan 0.000 0.488 190 R N 0.336 120.820 120.500 -0.025 0.000 2.564 190 R HA 0.598 4.938 4.340 -0.000 0.000 0.284 190 R C -0.456 175.788 176.300 -0.093 0.000 1.031 190 R CA -0.227 55.846 56.100 -0.046 0.000 0.904 190 R CB 2.416 32.688 30.300 -0.046 0.000 1.199 190 R HN 0.920 nan 8.270 nan 0.000 0.443 191 T N -2.784 111.667 114.554 -0.171 0.000 2.573 191 T HA 0.292 4.642 4.350 -0.000 0.000 0.259 191 T C 0.806 175.322 174.700 -0.306 0.000 0.886 191 T CA -0.603 61.302 62.100 -0.324 0.000 1.110 191 T CB 1.099 69.545 68.868 -0.703 0.000 1.421 191 T HN 0.303 nan 8.240 nan 0.000 0.523 192 T N 0.529 114.834 114.554 -0.415 0.000 3.043 192 T HA 0.063 4.413 4.350 -0.000 0.000 0.263 192 T C 0.609 175.249 174.700 -0.100 0.000 1.094 192 T CA 0.804 62.781 62.100 -0.205 0.000 1.127 192 T CB -0.513 68.278 68.868 -0.130 0.000 0.905 192 T HN 0.734 nan 8.240 nan 0.000 0.490 193 Y N 0.882 121.191 120.300 0.016 0.000 2.801 193 Y HA 0.655 5.205 4.550 -0.000 0.000 0.318 193 Y C 0.680 176.592 175.900 0.020 0.000 1.073 193 Y CA -1.672 56.438 58.100 0.016 0.000 1.360 193 Y CB -0.619 37.851 38.460 0.016 0.000 1.220 193 Y HN 0.185 nan 8.280 nan 0.000 0.536 194 G N -0.705 108.182 108.800 0.146 0.000 2.434 194 G HA2 0.056 4.015 3.960 -0.000 0.000 0.671 194 G HA3 0.056 4.015 3.960 -0.000 0.000 0.671 194 G C -1.531 173.427 174.900 0.095 0.000 1.280 194 G CA -0.709 44.471 45.100 0.133 0.000 0.975 194 G HN 0.329 nan 8.290 nan 0.000 0.510 195 V N 1.284 121.253 119.914 0.091 0.000 2.644 195 V HA 0.741 4.861 4.120 -0.000 0.000 0.295 195 V C 0.761 176.920 176.094 0.109 0.000 1.053 195 V CA -0.702 61.645 62.300 0.079 0.000 0.987 195 V CB 1.366 33.233 31.823 0.073 0.000 1.006 195 V HN 0.760 nan 8.190 nan 0.000 0.472 196 L N 1.693 122.978 121.223 0.103 0.000 2.606 196 L HA 0.979 5.319 4.340 -0.000 0.000 0.255 196 L C 0.361 177.324 176.870 0.153 0.000 1.501 196 L CA -0.198 54.717 54.840 0.126 0.000 1.593 196 L CB 1.455 43.586 42.059 0.120 0.000 2.049 196 L HN 0.870 nan 8.230 nan 0.000 0.576 197 G N -0.423 108.480 108.800 0.172 0.000 2.387 197 G HA2 0.494 4.454 3.960 -0.000 0.000 0.309 197 G HA3 0.494 4.454 3.960 -0.000 0.000 0.309 197 G C -2.070 172.986 174.900 0.260 0.000 1.641 197 G CA -0.353 44.922 45.100 0.292 0.000 0.904 197 G HN 0.218 nan 8.290 nan 0.000 0.661 198 V N 1.368 121.442 119.914 0.267 0.000 2.914 198 V HA 0.771 4.891 4.120 -0.000 0.000 0.314 198 V C -0.228 176.043 176.094 0.295 0.000 1.084 198 V CA -0.992 61.431 62.300 0.205 0.000 0.963 198 V CB 2.314 34.188 31.823 0.086 0.000 1.025 198 V HN 0.748 nan 8.190 nan 0.000 0.432 199 K N 1.855 122.392 120.400 0.229 0.000 2.535 199 K HA 0.809 5.129 4.320 -0.000 0.000 0.250 199 K C -0.952 175.733 176.600 0.142 0.000 0.948 199 K CA -0.432 55.984 56.287 0.215 0.000 0.796 199 K CB 2.550 35.268 32.500 0.363 0.000 1.216 199 K HN 0.867 nan 8.250 nan 0.000 0.432 200 A N 2.525 125.300 122.820 -0.075 0.000 2.340 200 A HA 0.760 5.080 4.320 -0.000 0.000 0.331 200 A C -1.607 175.818 177.584 -0.264 0.000 1.140 200 A CA -0.564 51.444 52.037 -0.047 0.000 0.801 200 A CB 0.584 19.549 19.000 -0.059 0.000 1.234 200 A HN 0.651 nan 8.150 nan 0.000 0.469 201 Y N 2.079 122.422 120.300 0.071 0.000 2.333 201 Y HA 0.389 4.939 4.550 -0.000 0.000 0.324 201 Y C -0.382 175.564 175.900 0.076 0.000 1.033 201 Y CA -0.812 57.344 58.100 0.093 0.000 1.224 201 Y CB 1.418 39.917 38.460 0.066 0.000 1.120 201 Y HN 0.431 nan 8.280 nan 0.000 0.457 202 I N 4.142 124.820 120.570 0.180 0.000 2.312 202 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 202 I C -0.419 175.820 176.117 0.203 0.000 1.008 202 I CA -0.705 60.685 61.300 0.150 0.000 1.226 202 I CB 0.775 38.819 38.000 0.073 0.000 1.371 202 I HN 0.487 nan 8.210 nan 0.000 0.468 203 F N 7.575 127.561 119.950 0.059 0.000 2.509 203 F HA 0.304 4.831 4.527 -0.000 0.000 0.350 203 F C 0.505 176.327 175.800 0.036 0.000 1.220 203 F CA -0.243 57.788 58.000 0.051 0.000 1.151 203 F CB 0.218 39.243 39.000 0.041 0.000 1.379 203 F HN 0.401 nan 8.300 nan 0.000 0.610 204 L N 3.695 124.762 121.223 -0.259 0.000 1.932 204 L HA 0.195 4.535 4.340 -0.000 0.000 0.213 204 L C 1.826 178.416 176.870 -0.466 0.000 1.108 204 L CA 1.030 55.708 54.840 -0.270 0.000 0.778 204 L CB -1.130 40.849 42.059 -0.132 0.000 0.891 204 L HN 0.581 nan 8.230 nan 0.000 0.436 205 G N -1.962 106.593 108.800 -0.410 0.000 2.890 205 G HA2 0.505 4.465 3.960 -0.000 0.000 0.189 205 G HA3 0.505 4.465 3.960 -0.000 0.000 0.189 205 G C -0.819 173.842 174.900 -0.398 0.000 1.342 205 G CA -0.075 44.811 45.100 -0.356 0.000 1.026 205 G HN 0.336 nan 8.290 nan 0.000 0.579 206 E N -2.701 117.400 120.200 -0.166 0.000 1.933 206 E HA 0.385 4.735 4.350 -0.000 0.000 0.195 206 E C 0.027 176.622 176.600 -0.008 0.000 1.449 206 E CA -0.600 55.774 56.400 -0.044 0.000 0.963 206 E CB 0.669 30.384 29.700 0.025 0.000 1.872 206 E HN 0.368 nan 8.360 nan 0.000 0.557 207 V N 0.000 119.928 119.914 0.023 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.312 62.300 0.019 0.000 1.235 207 V CB 0.000 31.835 31.823 0.020 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556