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 2xsy_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 0.000 174.888 174.900 -0.020 0.000 0.946 2 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 3 N N -0.119 118.569 118.700 -0.020 0.000 3.278 3 N HA 0.638 5.378 4.740 -0.000 0.000 0.307 3 N C -0.666 174.819 175.510 -0.043 0.000 1.551 3 N CA -0.602 52.426 53.050 -0.035 0.000 0.794 3 N CB 0.883 39.353 38.487 -0.028 0.000 1.770 3 N HN 0.080 nan 8.380 nan 0.000 0.612 4 K N 0.303 120.661 120.400 -0.070 0.000 4.754 4 K HA -0.092 4.227 4.320 -0.000 0.000 0.933 4 K C -0.176 176.353 176.600 -0.118 0.000 1.744 4 K CA -0.067 56.166 56.287 -0.090 0.000 1.399 4 K CB -0.886 31.596 32.500 -0.030 0.000 2.862 4 K HN 0.633 nan 8.250 nan 0.000 0.194 5 I N 1.317 121.769 120.570 -0.197 0.000 2.813 5 I HA 0.048 4.218 4.170 -0.000 0.000 0.287 5 I C 0.857 176.909 176.117 -0.108 0.000 1.196 5 I CA 0.240 61.423 61.300 -0.196 0.000 1.421 5 I CB 0.152 37.938 38.000 -0.357 0.000 1.365 5 I HN 0.618 nan 8.210 nan 0.000 0.591 6 H N 7.794 126.726 119.070 -0.229 0.000 3.157 6 H HA 0.050 4.606 4.556 -0.000 0.000 0.299 6 H C -1.405 173.773 175.328 -0.249 0.000 0.961 6 H CA -1.041 54.812 56.048 -0.325 0.000 1.428 6 H CB 0.860 30.459 29.762 -0.271 0.000 1.459 6 H HN 0.495 nan 8.280 nan 0.000 0.566 7 P HA -0.178 nan 4.420 nan 0.000 0.229 7 P C 0.956 178.107 177.300 -0.248 0.000 1.150 7 P CA 0.768 63.788 63.100 -0.133 0.000 0.765 7 P CB 0.318 31.936 31.700 -0.137 0.000 0.783 8 I N 0.217 120.433 120.570 -0.590 0.000 2.594 8 I HA 0.041 4.211 4.170 -0.000 0.000 0.237 8 I C 2.722 178.607 176.117 -0.386 0.000 1.071 8 I CA 1.481 62.441 61.300 -0.567 0.000 1.427 8 I CB -2.106 35.373 38.000 -0.868 0.000 1.218 8 I HN -0.009 nan 8.210 nan 0.000 0.444 9 G N 0.559 109.122 108.800 -0.395 0.000 2.549 9 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.222 9 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.222 9 G C 1.529 176.403 174.900 -0.044 0.000 1.100 9 G CA 0.350 45.344 45.100 -0.177 0.000 0.739 9 G HN 0.261 nan 8.290 nan 0.000 0.577 10 F N 0.989 120.811 119.950 -0.213 0.000 2.512 10 F HA 0.268 4.795 4.527 -0.000 0.000 0.296 10 F C 2.203 177.910 175.800 -0.156 0.000 1.110 10 F CA -0.018 57.889 58.000 -0.154 0.000 1.446 10 F CB 0.007 38.922 39.000 -0.141 0.000 1.092 10 F HN -0.017 nan 8.300 nan 0.000 0.554 11 R N 0.087 120.495 120.500 -0.153 0.000 1.981 11 R HA 0.140 4.480 4.340 -0.000 0.000 0.207 11 R C 1.994 178.132 176.300 -0.270 0.000 1.375 11 R CA 0.811 56.752 56.100 -0.265 0.000 1.068 11 R CB -1.067 29.088 30.300 -0.240 0.000 0.890 11 R HN 0.215 nan 8.270 nan 0.000 0.481 12 L N -0.956 120.045 121.223 -0.370 0.000 3.533 12 L HA -0.386 3.954 4.340 -0.000 0.000 0.053 12 L C 2.113 178.685 176.870 -0.496 0.000 4.304 12 L CA 1.924 56.386 54.840 -0.629 0.000 0.731 12 L CB -2.043 39.573 42.059 -0.739 0.000 3.468 12 L HN 0.599 nan 8.230 nan 0.000 0.716 13 G N 0.011 108.641 108.800 -0.283 0.000 2.550 13 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.222 13 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.222 13 G C 0.429 175.299 174.900 -0.049 0.000 1.113 13 G CA 1.435 46.508 45.100 -0.044 0.000 0.748 13 G HN 0.510 nan 8.290 nan 0.000 0.585 14 I N -3.366 117.131 120.570 -0.122 0.000 2.969 14 I HA 0.472 4.642 4.170 -0.000 0.000 0.307 14 I C 0.954 176.994 176.117 -0.128 0.000 1.149 14 I CA 0.287 61.530 61.300 -0.096 0.000 1.008 14 I CB 1.795 39.738 38.000 -0.096 0.000 1.232 14 I HN 0.216 nan 8.210 nan 0.000 0.435 15 T N 1.620 116.118 114.554 -0.093 0.000 13.777 15 T HA -0.301 4.049 4.350 -0.000 0.000 0.419 15 T C 0.240 174.883 174.700 -0.096 0.000 1.441 15 T CA 1.507 63.551 62.100 -0.093 0.000 2.345 15 T CB -1.055 67.743 68.868 -0.118 0.000 2.780 15 T HN 0.890 nan 8.240 nan 0.000 0.449 16 R N 4.451 124.865 120.500 -0.143 0.000 2.490 16 R HA 0.489 4.829 4.340 -0.000 0.000 0.278 16 R C -1.025 175.165 176.300 -0.183 0.000 1.069 16 R CA -0.137 55.874 56.100 -0.149 0.000 1.080 16 R CB 0.316 30.506 30.300 -0.184 0.000 1.030 16 R HN 0.462 nan 8.270 nan 0.000 0.491 17 D N 1.891 122.227 120.400 -0.107 0.000 2.384 17 D HA 0.245 4.885 4.640 -0.000 0.000 0.250 17 D C -0.194 176.069 176.300 -0.060 0.000 1.029 17 D CA -0.229 53.749 54.000 -0.038 0.000 0.990 17 D CB 0.426 41.276 40.800 0.083 0.000 1.175 17 D HN 0.392 nan 8.370 nan 0.000 0.532 18 W N 0.679 121.965 121.300 -0.023 0.000 2.193 18 W HA 0.003 4.663 4.660 -0.000 0.000 0.338 18 W C 1.358 177.868 176.519 -0.015 0.000 1.310 18 W CA 0.178 57.505 57.345 -0.031 0.000 1.243 18 W CB 0.477 29.901 29.460 -0.060 0.000 1.165 18 W HN 0.551 nan 8.180 nan 0.000 0.566 19 E N 1.028 121.344 120.200 0.193 0.000 2.512 19 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 19 E C -0.081 176.611 176.600 0.152 0.000 1.083 19 E CA 0.317 56.792 56.400 0.127 0.000 0.873 19 E CB 0.200 29.951 29.700 0.084 0.000 0.897 19 E HN 0.319 nan 8.360 nan 0.000 0.514 20 S N -0.158 115.658 115.700 0.192 0.000 2.604 20 S HA 0.291 4.761 4.470 -0.000 0.000 0.296 20 S C -1.134 173.444 174.600 -0.036 0.000 1.097 20 S CA -1.253 57.036 58.200 0.149 0.000 0.883 20 S CB 0.899 64.229 63.200 0.216 0.000 1.081 20 S HN 0.196 nan 8.310 nan 0.000 0.448 21 R N 2.539 123.013 120.500 -0.044 0.000 2.472 21 R HA 0.580 4.920 4.340 -0.000 0.000 0.294 21 R C -0.718 175.514 176.300 -0.113 0.000 1.243 21 R CA -0.743 55.210 56.100 -0.246 0.000 1.023 21 R CB 0.699 30.932 30.300 -0.112 0.000 1.157 21 R HN 0.827 nan 8.270 nan 0.000 0.530 22 W N 1.569 122.786 121.300 -0.138 0.000 3.698 22 W HA 0.535 5.195 4.660 -0.000 0.000 0.348 22 W C -1.278 175.180 176.519 -0.101 0.000 1.157 22 W CA -1.337 55.949 57.345 -0.099 0.000 0.951 22 W CB 0.133 29.532 29.460 -0.102 0.000 1.671 22 W HN 0.261 nan 8.180 nan 0.000 0.615 23 Y N 0.505 120.967 120.300 0.268 0.000 2.638 23 Y HA 0.687 5.237 4.550 -0.000 0.000 0.339 23 Y C -0.954 175.056 175.900 0.184 0.000 1.084 23 Y CA -0.968 57.181 58.100 0.082 0.000 1.068 23 Y CB 1.891 40.359 38.460 0.013 0.000 1.294 23 Y HN 0.775 nan 8.280 nan 0.000 0.480 24 A N 1.450 123.616 122.820 -1.091 0.000 2.594 24 A HA 0.535 4.855 4.320 -0.000 0.000 0.301 24 A C -0.949 176.159 177.584 -0.794 0.000 1.022 24 A CA -0.285 51.361 52.037 -0.651 0.000 0.738 24 A CB -0.137 18.759 19.000 -0.172 0.000 1.263 24 A HN 1.389 nan 8.150 nan 0.000 0.409 25 G N 0.586 109.186 108.800 -0.333 0.000 2.569 25 G HA2 0.451 4.411 3.960 -0.000 0.000 0.249 25 G HA3 0.451 4.411 3.960 -0.000 0.000 0.249 25 G C 0.565 175.458 174.900 -0.011 0.000 1.216 25 G CA -0.166 44.871 45.100 -0.104 0.000 0.845 25 G HN 1.121 nan 8.290 nan 0.000 0.568 26 K N 0.183 120.597 120.400 0.023 0.000 2.914 26 K HA 0.068 4.388 4.320 -0.000 0.000 0.246 26 K C 0.590 177.214 176.600 0.039 0.000 0.949 26 K CA 0.515 56.825 56.287 0.039 0.000 1.136 26 K CB 0.003 32.514 32.500 0.019 0.000 0.976 26 K HN 0.462 nan 8.250 nan 0.000 0.473 27 K N -0.173 120.262 120.400 0.058 0.000 2.504 27 K HA 0.084 4.404 4.320 -0.000 0.000 0.203 27 K C 1.645 178.322 176.600 0.129 0.000 1.350 27 K CA -0.138 56.194 56.287 0.076 0.000 0.953 27 K CB 0.535 33.075 32.500 0.067 0.000 1.243 27 K HN 0.047 nan 8.250 nan 0.000 0.534 28 Q N -0.227 119.646 119.800 0.121 0.000 2.390 28 Q HA 0.081 4.421 4.340 -0.000 0.000 0.216 28 Q C 1.662 177.771 176.000 0.182 0.000 0.916 28 Q CA 0.492 56.387 55.803 0.153 0.000 0.911 28 Q CB -0.065 28.716 28.738 0.072 0.000 1.035 28 Q HN 0.304 nan 8.270 nan 0.000 0.541 29 Y N 2.615 122.944 120.300 0.049 0.000 2.062 29 Y HA -0.418 4.132 4.550 -0.000 0.000 0.273 29 Y C 2.792 178.752 175.900 0.100 0.000 1.206 29 Y CA 2.263 60.450 58.100 0.145 0.000 1.125 29 Y CB 0.066 38.549 38.460 0.040 0.000 0.951 29 Y HN 0.084 nan 8.280 nan 0.000 0.501 30 R N -0.614 120.000 120.500 0.190 0.000 2.094 30 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 30 R C 2.048 178.324 176.300 -0.040 0.000 1.137 30 R CA 2.160 58.243 56.100 -0.029 0.000 0.943 30 R CB -0.620 29.507 30.300 -0.288 0.000 0.850 30 R HN 0.490 nan 8.270 nan 0.000 0.433 31 H N 0.316 119.443 119.070 0.095 0.000 2.491 31 H HA -0.048 4.508 4.556 -0.000 0.000 0.290 31 H C 2.083 177.400 175.328 -0.018 0.000 1.050 31 H CA 1.234 57.302 56.048 0.033 0.000 1.309 31 H CB 0.021 29.784 29.762 0.003 0.000 1.392 31 H HN 0.301 nan 8.280 nan 0.000 0.554 32 L N 0.105 121.355 121.223 0.045 0.000 2.313 32 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 32 L C 2.370 179.164 176.870 -0.126 0.000 1.119 32 L CA 0.149 54.836 54.840 -0.256 0.000 0.809 32 L CB -0.130 41.479 42.059 -0.749 0.000 0.933 32 L HN 0.135 nan 8.230 nan 0.000 0.449 33 L N -0.083 121.266 121.223 0.210 0.000 2.068 33 L HA -0.135 4.205 4.340 -0.000 0.000 0.204 33 L C 2.229 179.209 176.870 0.184 0.000 1.076 33 L CA 1.457 56.510 54.840 0.355 0.000 0.753 33 L CB -0.506 41.795 42.059 0.403 0.000 0.910 33 L HN 0.096 nan 8.230 nan 0.000 0.439 34 L N -0.278 121.022 121.223 0.128 0.000 2.043 34 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 34 L C 2.485 179.394 176.870 0.065 0.000 1.075 34 L CA 2.261 57.155 54.840 0.090 0.000 0.752 34 L CB -0.353 41.760 42.059 0.091 0.000 0.891 34 L HN 0.606 nan 8.230 nan 0.000 0.432 35 E N 0.022 120.244 120.200 0.037 0.000 2.005 35 E HA -0.304 4.045 4.350 -0.000 0.000 0.198 35 E C 1.684 178.288 176.600 0.007 0.000 1.010 35 E CA 2.014 58.410 56.400 -0.007 0.000 0.825 35 E CB -0.125 29.527 29.700 -0.080 0.000 0.769 35 E HN 0.458 nan 8.360 nan 0.000 0.456 36 D N 0.161 120.568 120.400 0.012 0.000 2.192 36 D HA -0.246 4.394 4.640 -0.000 0.000 0.189 36 D C 2.028 178.374 176.300 0.076 0.000 1.007 36 D CA 1.701 55.740 54.000 0.065 0.000 0.859 36 D CB -0.579 40.326 40.800 0.175 0.000 0.936 36 D HN 0.165 nan 8.370 nan 0.000 0.447 37 Q N 0.173 120.030 119.800 0.094 0.000 2.197 37 Q HA -0.149 4.191 4.340 -0.000 0.000 0.207 37 Q C 1.820 177.851 176.000 0.051 0.000 0.984 37 Q CA 1.530 57.380 55.803 0.078 0.000 0.869 37 Q CB -0.121 28.667 28.738 0.083 0.000 0.906 37 Q HN 0.513 nan 8.270 nan 0.000 0.426 38 R N -1.049 119.475 120.500 0.041 0.000 2.297 38 R HA 0.108 4.448 4.340 -0.000 0.000 0.197 38 R C 1.697 178.010 176.300 0.021 0.000 0.943 38 R CA 0.578 56.695 56.100 0.027 0.000 1.038 38 R CB -0.139 30.174 30.300 0.022 0.000 0.957 38 R HN 0.258 nan 8.270 nan 0.000 0.484 39 I N 1.345 121.929 120.570 0.023 0.000 2.185 39 I HA -0.099 4.071 4.170 -0.000 0.000 0.235 39 I C 2.307 178.439 176.117 0.025 0.000 1.069 39 I CA 0.753 62.064 61.300 0.019 0.000 1.354 39 I CB -0.334 37.676 38.000 0.017 0.000 1.093 39 I HN 0.041 nan 8.210 nan 0.000 0.411 40 R N 1.040 121.561 120.500 0.035 0.000 2.261 40 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 40 R C 2.146 178.461 176.300 0.024 0.000 1.141 40 R CA 1.304 57.423 56.100 0.033 0.000 1.001 40 R CB -0.584 29.743 30.300 0.045 0.000 0.866 40 R HN 0.537 nan 8.270 nan 0.000 0.468 41 G N 0.926 109.740 108.800 0.024 0.000 2.417 41 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.212 41 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.212 41 G C 1.271 176.178 174.900 0.013 0.000 1.187 41 G CA -0.091 45.019 45.100 0.016 0.000 0.804 41 G HN 0.162 nan 8.290 nan 0.000 0.534 42 L N 0.529 121.761 121.223 0.015 0.000 2.131 42 L HA 0.135 4.475 4.340 -0.000 0.000 0.210 42 L C 2.533 179.414 176.870 0.018 0.000 1.092 42 L CA 1.344 56.193 54.840 0.014 0.000 0.759 42 L CB -0.424 41.642 42.059 0.013 0.000 0.903 42 L HN 0.190 nan 8.230 nan 0.000 0.435 43 L N -1.107 120.129 121.223 0.020 0.000 2.068 43 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 43 L C 2.323 179.211 176.870 0.030 0.000 1.076 43 L CA 0.851 55.706 54.840 0.026 0.000 0.753 43 L CB -0.450 41.624 42.059 0.025 0.000 0.910 43 L HN 0.246 nan 8.230 nan 0.000 0.439 44 E N 0.139 120.351 120.200 0.020 0.000 2.448 44 E HA -0.209 4.141 4.350 -0.000 0.000 0.203 44 E C 1.361 177.968 176.600 0.011 0.000 1.046 44 E CA 0.826 57.232 56.400 0.010 0.000 0.871 44 E CB 0.191 29.883 29.700 -0.012 0.000 0.790 44 E HN 0.481 nan 8.360 nan 0.000 0.545 45 K N 0.634 121.048 120.400 0.024 0.000 2.890 45 K HA 0.048 4.368 4.320 -0.000 0.000 0.187 45 K C 0.282 176.922 176.600 0.067 0.000 1.103 45 K CA -0.035 56.272 56.287 0.034 0.000 1.284 45 K CB -0.053 32.460 32.500 0.021 0.000 1.754 45 K HN -0.126 nan 8.250 nan 0.000 0.471 46 E N 1.436 121.665 120.200 0.049 0.000 2.311 46 E HA -0.009 4.341 4.350 -0.000 0.000 0.247 46 E C -0.415 176.219 176.600 0.056 0.000 1.215 46 E CA 0.408 56.837 56.400 0.048 0.000 0.957 46 E CB 0.177 29.896 29.700 0.031 0.000 1.020 46 E HN 0.258 nan 8.360 nan 0.000 0.461 47 L N 2.750 124.019 121.223 0.078 0.000 1.121 47 L HA -0.122 4.218 4.340 -0.000 0.000 0.502 47 L C 0.464 177.412 176.870 0.129 0.000 0.786 47 L CA 0.188 55.074 54.840 0.077 0.000 2.110 47 L CB -1.003 41.098 42.059 0.070 0.000 1.245 47 L HN 0.583 nan 8.230 nan 0.000 0.457 48 Y N 0.543 120.842 120.300 -0.002 0.000 2.403 48 Y HA -0.024 4.526 4.550 -0.000 0.000 0.291 48 Y C 2.078 177.977 175.900 -0.003 0.000 1.143 48 Y CA 1.908 60.005 58.100 -0.006 0.000 1.257 48 Y CB -0.241 38.212 38.460 -0.012 0.000 0.984 48 Y HN 0.200 nan 8.280 nan 0.000 0.550 49 S N -0.357 115.287 115.700 -0.094 0.000 2.474 49 S HA 0.009 4.479 4.470 -0.000 0.000 0.235 49 S C 1.996 176.517 174.600 -0.132 0.000 0.997 49 S CA 0.777 58.857 58.200 -0.199 0.000 0.949 49 S CB -0.319 62.826 63.200 -0.093 0.000 0.766 49 S HN 0.587 nan 8.310 nan 0.000 0.517 50 A N 0.290 123.082 122.820 -0.047 0.000 2.197 50 A HA 0.560 4.880 4.320 -0.000 0.000 0.210 50 A C 1.230 178.821 177.584 0.013 0.000 1.180 50 A CA 0.455 52.484 52.037 -0.013 0.000 0.846 50 A CB -0.345 18.664 19.000 0.015 0.000 0.884 50 A HN 0.799 nan 8.150 nan 0.000 0.487 51 G N 0.917 109.750 108.800 0.055 0.000 2.462 51 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.283 51 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.283 51 G C -0.068 174.894 174.900 0.103 0.000 1.043 51 G CA 0.185 45.359 45.100 0.124 0.000 1.300 51 G HN 1.358 nan 8.290 nan 0.000 0.518 52 L N -0.599 120.689 121.223 0.109 0.000 2.417 52 L HA 0.802 5.142 4.340 -0.000 0.000 0.268 52 L C 1.106 178.014 176.870 0.063 0.000 1.158 52 L CA -0.221 54.664 54.840 0.077 0.000 0.819 52 L CB 1.451 43.545 42.059 0.059 0.000 1.112 52 L HN 0.564 nan 8.230 nan 0.000 0.458 53 A N 2.502 125.354 122.820 0.053 0.000 2.538 53 A HA 0.480 4.800 4.320 -0.000 0.000 0.269 53 A C 0.543 178.128 177.584 0.003 0.000 1.231 53 A CA -0.301 51.758 52.037 0.038 0.000 0.948 53 A CB 0.105 19.138 19.000 0.056 0.000 1.110 53 A HN 0.834 nan 8.150 nan 0.000 0.529 54 R N -1.552 118.919 120.500 -0.048 0.000 2.858 54 R HA 0.339 4.679 4.340 -0.000 0.000 0.252 54 R C -2.050 174.116 176.300 -0.223 0.000 1.063 54 R CA -0.367 55.637 56.100 -0.160 0.000 0.955 54 R CB 1.770 31.869 30.300 -0.334 0.000 1.259 54 R HN -0.013 nan 8.270 nan 0.000 0.477 55 V N 1.855 121.674 119.914 -0.159 0.000 2.384 55 V HA 0.143 4.263 4.120 -0.000 0.000 0.257 55 V C -0.690 175.361 176.094 -0.071 0.000 0.969 55 V CA -0.607 61.636 62.300 -0.096 0.000 0.910 55 V CB 0.963 32.775 31.823 -0.019 0.000 1.150 55 V HN 0.653 nan 8.190 nan 0.000 0.481 56 D N 2.613 122.921 120.400 -0.152 0.000 2.358 56 D HA 0.360 4.999 4.640 -0.000 0.000 0.258 56 D C -0.334 176.005 176.300 0.065 0.000 1.223 56 D CA 0.541 54.527 54.000 -0.023 0.000 0.886 56 D CB 0.570 41.375 40.800 0.008 0.000 1.120 56 D HN 0.400 nan 8.370 nan 0.000 0.482 57 I N 3.391 124.031 120.570 0.117 0.000 2.433 57 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 57 I C 0.009 176.266 176.117 0.233 0.000 1.001 57 I CA -0.626 60.766 61.300 0.153 0.000 1.119 57 I CB 1.616 39.709 38.000 0.155 0.000 1.289 57 I HN 0.356 nan 8.210 nan 0.000 0.438 58 E N 5.934 126.244 120.200 0.183 0.000 2.392 58 E HA 0.749 5.099 4.350 -0.000 0.000 0.269 58 E C -1.104 175.576 176.600 0.132 0.000 0.924 58 E CA -1.085 55.435 56.400 0.199 0.000 0.784 58 E CB 3.203 32.983 29.700 0.132 0.000 1.292 58 E HN 0.418 nan 8.360 nan 0.000 0.447 59 R N -0.562 120.023 120.500 0.141 0.000 2.753 59 R HA 0.551 4.891 4.340 -0.000 0.000 0.272 59 R C -1.126 175.225 176.300 0.085 0.000 1.034 59 R CA -0.070 56.064 56.100 0.056 0.000 0.869 59 R CB 1.589 31.843 30.300 -0.075 0.000 1.264 59 R HN 0.607 nan 8.270 nan 0.000 0.481 60 A N 0.072 122.918 122.820 0.044 0.000 2.189 60 A HA 0.591 4.911 4.320 -0.000 0.000 0.177 60 A C -0.437 177.167 177.584 0.034 0.000 1.745 60 A CA 0.751 52.821 52.037 0.055 0.000 1.284 60 A CB 1.108 20.132 19.000 0.040 0.000 1.508 60 A HN 0.811 nan 8.150 nan 0.000 0.440 61 A N -0.091 122.732 122.820 0.005 0.000 2.188 61 A HA 0.493 4.812 4.320 -0.000 0.000 0.243 61 A C -0.061 177.510 177.584 -0.021 0.000 1.509 61 A CA 0.485 52.520 52.037 -0.004 0.000 1.574 61 A CB -0.875 18.130 19.000 0.007 0.000 1.049 61 A HN 0.493 nan 8.150 nan 0.000 0.850 62 D N -0.279 120.095 120.400 -0.043 0.000 2.439 62 D HA -0.193 4.447 4.640 -0.000 0.000 0.172 62 D C 0.401 176.676 176.300 -0.043 0.000 1.026 62 D CA 1.650 55.619 54.000 -0.052 0.000 1.043 62 D CB -0.983 39.794 40.800 -0.038 0.000 1.098 62 D HN 0.852 nan 8.370 nan 0.000 0.467 63 N N 1.774 120.458 118.700 -0.027 0.000 3.027 63 N HA 0.082 4.822 4.740 -0.000 0.000 0.309 63 N C -0.268 175.233 175.510 -0.015 0.000 1.222 63 N CA 0.115 53.156 53.050 -0.014 0.000 1.187 63 N CB -0.073 38.414 38.487 -0.001 0.000 1.458 63 N HN 0.123 nan 8.380 nan 0.000 0.535 64 V N 1.043 120.939 119.914 -0.031 0.000 2.493 64 V HA 0.085 4.205 4.120 -0.000 0.000 0.292 64 V C 1.772 177.866 176.094 0.000 0.000 1.016 64 V CA -0.049 62.230 62.300 -0.035 0.000 1.097 64 V CB -0.130 31.660 31.823 -0.055 0.000 0.947 64 V HN 0.627 nan 8.190 nan 0.000 0.479 65 A N 4.955 127.790 122.820 0.025 0.000 1.821 65 A HA 0.146 4.466 4.320 -0.000 0.000 0.215 65 A C 1.073 178.686 177.584 0.048 0.000 1.214 65 A CA 1.109 53.174 52.037 0.047 0.000 0.608 65 A CB -0.374 18.671 19.000 0.075 0.000 0.862 65 A HN 1.516 nan 8.150 nan 0.000 0.448 66 V N 0.618 120.566 119.914 0.056 0.000 5.406 66 V HA -0.157 3.963 4.120 -0.000 0.000 0.323 66 V C -0.326 175.810 176.094 0.070 0.000 0.668 66 V CA 0.853 63.184 62.300 0.052 0.000 1.227 66 V CB -2.645 29.198 31.823 0.032 0.000 1.455 66 V HN 0.674 nan 8.190 nan 0.000 0.456 67 T N 3.951 118.564 114.554 0.099 0.000 2.821 67 T HA 0.519 4.869 4.350 -0.000 0.000 0.307 67 T C 0.075 174.871 174.700 0.160 0.000 1.034 67 T CA -0.545 61.656 62.100 0.169 0.000 0.953 67 T CB 1.687 70.714 68.868 0.264 0.000 0.968 67 T HN 0.411 nan 8.240 nan 0.000 0.462 68 V N 5.326 125.327 119.914 0.146 0.000 2.338 68 V HA 0.151 4.271 4.120 -0.000 0.000 0.255 68 V C 0.371 176.588 176.094 0.205 0.000 1.082 68 V CA -0.666 61.692 62.300 0.097 0.000 0.951 68 V CB -1.010 30.855 31.823 0.069 0.000 1.102 68 V HN 0.894 nan 8.190 nan 0.000 0.489 69 H N 3.061 122.152 119.070 0.035 0.000 2.782 69 H HA 0.538 5.094 4.556 -0.000 0.000 0.285 69 H C -0.252 175.094 175.328 0.030 0.000 1.093 69 H CA -0.711 55.354 56.048 0.030 0.000 1.410 69 H CB 1.152 30.932 29.762 0.029 0.000 1.439 69 H HN 0.440 nan 8.280 nan 0.000 0.469 70 V N 1.471 121.472 119.914 0.144 0.000 3.155 70 V HA 0.473 4.593 4.120 -0.000 0.000 0.313 70 V C 0.504 176.633 176.094 0.059 0.000 1.162 70 V CA -0.621 61.731 62.300 0.086 0.000 1.048 70 V CB 1.893 33.754 31.823 0.063 0.000 1.092 70 V HN 0.840 nan 8.190 nan 0.000 0.447 71 A N 0.635 123.479 122.820 0.041 0.000 2.545 71 A HA 0.436 4.756 4.320 -0.000 0.000 0.263 71 A C 0.669 178.261 177.584 0.013 0.000 1.202 71 A CA 0.139 52.191 52.037 0.025 0.000 0.959 71 A CB 0.081 19.094 19.000 0.022 0.000 1.124 71 A HN 0.464 nan 8.150 nan 0.000 0.543 72 K N 1.136 121.545 120.400 0.015 0.000 3.163 72 K HA 0.296 4.616 4.320 -0.000 0.000 0.186 72 K C -2.061 174.545 176.600 0.010 0.000 1.111 72 K CA -2.386 53.904 56.287 0.005 0.000 0.918 72 K CB 0.647 33.143 32.500 -0.006 0.000 1.059 72 K HN 0.117 nan 8.250 nan 0.000 0.558 73 P HA -0.183 nan 4.420 nan 0.000 0.219 73 P C 1.190 178.495 177.300 0.009 0.000 1.144 73 P CA 1.212 64.321 63.100 0.015 0.000 0.806 73 P CB 0.318 32.025 31.700 0.012 0.000 0.771 74 G N 1.273 110.075 108.800 0.004 0.000 2.739 74 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 74 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 74 G C 1.702 176.603 174.900 0.001 0.000 1.298 74 G CA 2.097 47.198 45.100 0.001 0.000 0.804 74 G HN 0.181 nan 8.290 nan 0.000 0.623 75 V N 1.681 121.594 119.914 -0.002 0.000 2.370 75 V HA -0.257 3.863 4.120 -0.000 0.000 0.252 75 V C 3.192 179.289 176.094 0.006 0.000 1.068 75 V CA 2.083 64.382 62.300 -0.002 0.000 1.061 75 V CB -1.383 30.435 31.823 -0.008 0.000 0.656 75 V HN 0.500 nan 8.190 nan 0.000 0.455 76 V N -1.417 118.504 119.914 0.011 0.000 2.490 76 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 76 V C 2.057 178.160 176.094 0.015 0.000 1.061 76 V CA 2.113 64.424 62.300 0.017 0.000 1.064 76 V CB -0.718 31.121 31.823 0.026 0.000 0.670 76 V HN 0.491 nan 8.190 nan 0.000 0.461 77 I N 0.739 121.316 120.570 0.011 0.000 3.228 77 I HA 0.499 4.669 4.170 -0.000 0.000 0.279 77 I C 1.451 177.572 176.117 0.007 0.000 1.221 77 I CA 0.800 62.106 61.300 0.010 0.000 1.458 77 I CB -0.238 37.766 38.000 0.008 0.000 1.105 77 I HN 0.649 nan 8.210 nan 0.000 0.445 78 G N 2.374 111.177 108.800 0.005 0.000 2.627 78 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.214 78 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.214 78 G C -0.230 174.671 174.900 0.002 0.000 1.331 78 G CA -0.509 44.593 45.100 0.003 0.000 0.891 78 G HN 0.441 nan 8.290 nan 0.000 0.539 79 R N 0.094 120.595 120.500 0.001 0.000 2.575 79 R HA 0.592 4.931 4.340 -0.000 0.000 0.281 79 R C 0.955 177.256 176.300 0.001 0.000 1.272 79 R CA 0.103 56.204 56.100 0.000 0.000 1.417 79 R CB 0.620 30.919 30.300 -0.001 0.000 1.121 79 R HN 2.525 nan 8.270 nan 0.000 0.583 80 G N 0.404 109.205 108.800 0.001 0.000 2.211 80 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.201 80 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.201 80 G C 0.539 175.441 174.900 0.002 0.000 0.997 80 G CA -0.332 44.768 45.100 0.001 0.000 0.652 80 G HN 1.280 nan 8.290 nan 0.000 0.500 81 G N -0.599 108.203 108.800 0.003 0.000 2.842 81 G HA2 0.205 4.165 3.960 -0.000 0.000 0.242 81 G HA3 0.205 4.165 3.960 -0.000 0.000 0.242 81 G C 0.019 174.921 174.900 0.004 0.000 1.135 81 G CA 0.760 45.862 45.100 0.004 0.000 1.048 81 G HN 0.861 nan 8.290 nan 0.000 0.530 82 E N -1.159 119.043 120.200 0.004 0.000 2.536 82 E HA 0.230 4.580 4.350 -0.000 0.000 0.220 82 E C 1.999 178.602 176.600 0.004 0.000 0.876 82 E CA 0.314 56.715 56.400 0.003 0.000 1.190 82 E CB 0.362 30.064 29.700 0.002 0.000 1.191 82 E HN 0.364 nan 8.360 nan 0.000 0.557 83 R N 1.281 121.785 120.500 0.005 0.000 1.986 83 R HA 0.254 4.594 4.340 -0.000 0.000 0.208 83 R C 1.810 178.115 176.300 0.009 0.000 1.376 83 R CA 0.871 56.975 56.100 0.007 0.000 1.075 83 R CB -0.925 29.379 30.300 0.007 0.000 0.925 83 R HN 0.172 nan 8.270 nan 0.000 0.475 84 I N 0.746 121.322 120.570 0.010 0.000 3.102 84 I HA -0.129 4.041 4.170 -0.000 0.000 0.278 84 I C 0.989 177.112 176.117 0.010 0.000 1.316 84 I CA 1.063 62.370 61.300 0.012 0.000 1.425 84 I CB 0.048 38.056 38.000 0.013 0.000 1.073 84 I HN 0.149 nan 8.210 nan 0.000 0.503 85 R N -0.170 120.335 120.500 0.007 0.000 2.237 85 R HA 0.044 4.384 4.340 -0.000 0.000 0.195 85 R C 2.115 178.418 176.300 0.005 0.000 0.956 85 R CA 1.225 57.328 56.100 0.006 0.000 1.029 85 R CB -0.314 29.989 30.300 0.004 0.000 0.972 85 R HN 0.486 nan 8.270 nan 0.000 0.493 86 V N -1.340 118.578 119.914 0.006 0.000 2.453 86 V HA -0.095 4.025 4.120 -0.000 0.000 0.247 86 V C 1.757 177.854 176.094 0.006 0.000 1.048 86 V CA 1.440 63.743 62.300 0.005 0.000 1.049 86 V CB -0.560 31.266 31.823 0.005 0.000 0.672 86 V HN 0.130 nan 8.190 nan 0.000 0.457 87 L N -0.161 121.067 121.223 0.008 0.000 2.027 87 L HA -0.042 4.298 4.340 -0.000 0.000 0.206 87 L C 3.155 180.030 176.870 0.008 0.000 1.074 87 L CA 1.957 56.803 54.840 0.010 0.000 0.745 87 L CB -0.775 41.292 42.059 0.013 0.000 0.898 87 L HN 0.236 nan 8.230 nan 0.000 0.433 88 R N 0.090 120.594 120.500 0.007 0.000 2.127 88 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 88 R C 2.160 178.461 176.300 0.002 0.000 1.134 88 R CA 1.349 57.452 56.100 0.005 0.000 0.975 88 R CB -0.292 30.011 30.300 0.005 0.000 0.865 88 R HN 0.277 nan 8.270 nan 0.000 0.447 89 E N 1.399 121.601 120.200 0.002 0.000 2.031 89 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 89 E C 1.816 178.416 176.600 -0.001 0.000 0.994 89 E CA 1.543 57.943 56.400 -0.000 0.000 0.800 89 E CB 0.014 29.714 29.700 0.001 0.000 0.752 89 E HN 0.205 nan 8.360 nan 0.000 0.447 90 E N 0.497 120.698 120.200 0.002 0.000 2.051 90 E HA -0.179 4.170 4.350 -0.000 0.000 0.192 90 E C 2.439 179.039 176.600 -0.000 0.000 0.991 90 E CA 1.115 57.516 56.400 0.002 0.000 0.799 90 E CB -0.534 29.169 29.700 0.005 0.000 0.748 90 E HN 0.367 nan 8.360 nan 0.000 0.449 91 L N 0.773 121.996 121.223 0.000 0.000 1.989 91 L HA -0.179 4.160 4.340 -0.000 0.000 0.211 91 L C 2.661 179.525 176.870 -0.010 0.000 1.071 91 L CA 1.473 56.311 54.840 -0.003 0.000 0.749 91 L CB -0.775 41.282 42.059 -0.002 0.000 0.890 91 L HN 0.077 nan 8.230 nan 0.000 0.431 92 A N 0.063 122.877 122.820 -0.010 0.000 2.019 92 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 92 A C 2.291 179.868 177.584 -0.013 0.000 1.164 92 A CA 1.611 53.640 52.037 -0.014 0.000 0.644 92 A CB -0.563 18.429 19.000 -0.012 0.000 0.805 92 A HN 0.396 nan 8.150 nan 0.000 0.449 93 K N -0.130 120.265 120.400 -0.008 0.000 2.585 93 K HA -0.057 4.263 4.320 -0.000 0.000 0.194 93 K C 0.093 176.688 176.600 -0.008 0.000 1.037 93 K CA 1.200 57.483 56.287 -0.007 0.000 0.964 93 K CB -0.349 32.149 32.500 -0.004 0.000 0.787 93 K HN 0.545 nan 8.250 nan 0.000 0.488 94 L N -2.266 118.951 121.223 -0.011 0.000 3.035 94 L HA 0.354 4.694 4.340 -0.000 0.000 0.338 94 L C -1.380 175.480 176.870 -0.018 0.000 1.292 94 L CA -0.540 54.293 54.840 -0.011 0.000 0.764 94 L CB 0.558 42.614 42.059 -0.006 0.000 1.187 94 L HN 0.042 nan 8.230 nan 0.000 0.574 95 T N -3.368 111.173 114.554 -0.023 0.000 3.865 95 T HA 0.319 4.669 4.350 -0.000 0.000 0.190 95 T C 0.318 174.999 174.700 -0.032 0.000 0.531 95 T CA -0.233 61.848 62.100 -0.033 0.000 0.884 95 T CB -0.762 68.082 68.868 -0.041 0.000 1.352 95 T HN 0.686 nan 8.240 nan 0.000 0.506 96 G N 2.663 111.445 108.800 -0.029 0.000 2.513 96 G HA2 0.351 4.311 3.960 -0.000 0.000 0.290 96 G HA3 0.351 4.311 3.960 -0.000 0.000 0.290 96 G C -0.093 174.789 174.900 -0.030 0.000 0.708 96 G CA 0.220 45.304 45.100 -0.026 0.000 2.012 96 G HN 0.830 nan 8.290 nan 0.000 0.493 97 K N 1.184 121.566 120.400 -0.029 0.000 2.548 97 K HA 0.212 4.532 4.320 -0.000 0.000 0.282 97 K C -0.512 176.072 176.600 -0.025 0.000 1.006 97 K CA -1.097 55.171 56.287 -0.032 0.000 0.892 97 K CB 1.124 33.597 32.500 -0.045 0.000 1.499 97 K HN 0.076 nan 8.250 nan 0.000 0.433 98 N N 2.405 121.091 118.700 -0.023 0.000 2.671 98 N HA 0.042 4.782 4.740 -0.000 0.000 0.274 98 N C -0.666 174.834 175.510 -0.016 0.000 1.188 98 N CA -0.042 52.998 53.050 -0.016 0.000 1.065 98 N CB 0.159 38.639 38.487 -0.013 0.000 1.415 98 N HN 0.424 nan 8.380 nan 0.000 0.511 99 V N 1.106 121.011 119.914 -0.015 0.000 2.446 99 V HA 0.282 4.402 4.120 -0.000 0.000 0.276 99 V C 1.137 177.230 176.094 -0.001 0.000 1.030 99 V CA -0.779 61.515 62.300 -0.011 0.000 1.033 99 V CB 0.289 32.106 31.823 -0.010 0.000 0.993 99 V HN 0.441 nan 8.190 nan 0.000 0.477 100 A N 5.819 128.641 122.820 0.005 0.000 2.840 100 A HA 0.403 4.723 4.320 -0.000 0.000 0.269 100 A C 0.570 178.166 177.584 0.021 0.000 1.439 100 A CA -0.394 51.651 52.037 0.013 0.000 1.083 100 A CB -0.709 18.301 19.000 0.015 0.000 1.019 100 A HN 1.094 nan 8.150 nan 0.000 0.607 101 L N 0.807 122.042 121.223 0.020 0.000 2.640 101 L HA -0.040 4.300 4.340 -0.000 0.000 0.280 101 L C -0.389 176.501 176.870 0.033 0.000 1.229 101 L CA 0.467 55.323 54.840 0.028 0.000 0.919 101 L CB 0.116 42.188 42.059 0.022 0.000 1.168 101 L HN 0.477 nan 8.230 nan 0.000 0.496 102 N N 3.423 122.152 118.700 0.048 0.000 2.453 102 N HA 0.586 5.326 4.740 -0.000 0.000 0.290 102 N C -1.409 174.139 175.510 0.063 0.000 1.250 102 N CA -0.490 52.590 53.050 0.050 0.000 0.815 102 N CB 2.355 40.877 38.487 0.057 0.000 1.381 102 N HN 0.327 nan 8.380 nan 0.000 0.510 103 V N 1.424 121.368 119.914 0.050 0.000 2.709 103 V HA 0.366 4.485 4.120 -0.000 0.000 0.308 103 V C -0.752 175.362 176.094 0.034 0.000 1.062 103 V CA -0.595 61.736 62.300 0.051 0.000 0.901 103 V CB 2.066 33.910 31.823 0.035 0.000 1.003 103 V HN 0.503 nan 8.190 nan 0.000 0.425 104 Q N 2.415 122.239 119.800 0.041 0.000 2.413 104 Q HA 0.533 4.873 4.340 -0.000 0.000 0.276 104 Q C -0.590 175.413 176.000 0.005 0.000 1.099 104 Q CA -0.517 55.279 55.803 -0.011 0.000 0.814 104 Q CB 3.101 31.783 28.738 -0.094 0.000 1.379 104 Q HN 0.850 nan 8.270 nan 0.000 0.436 105 E N 0.210 120.401 120.200 -0.016 0.000 2.561 105 E HA 0.620 4.970 4.350 -0.000 0.000 0.254 105 E C -1.077 175.519 176.600 -0.007 0.000 1.213 105 E CA -0.700 55.698 56.400 -0.004 0.000 0.995 105 E CB 1.363 31.058 29.700 -0.008 0.000 1.233 105 E HN 0.258 nan 8.360 nan 0.000 0.556 106 V N 2.182 122.097 119.914 0.003 0.000 2.655 106 V HA 0.053 4.173 4.120 -0.000 0.000 0.301 106 V C 0.600 176.695 176.094 0.002 0.000 1.082 106 V CA -0.648 61.655 62.300 0.005 0.000 0.899 106 V CB 1.474 33.312 31.823 0.026 0.000 1.014 106 V HN 0.767 nan 8.190 nan 0.000 0.429 107 Q N 2.047 121.845 119.800 -0.004 0.000 1.985 107 Q HA -0.093 4.247 4.340 -0.000 0.000 0.207 107 Q C 0.171 176.170 176.000 -0.002 0.000 0.996 107 Q CA 1.525 57.325 55.803 -0.006 0.000 0.851 107 Q CB 0.077 28.810 28.738 -0.008 0.000 0.921 107 Q HN 0.751 nan 8.270 nan 0.000 0.418 108 N N 0.462 119.162 118.700 0.001 0.000 2.569 108 N HA 0.150 4.890 4.740 -0.000 0.000 0.254 108 N C -2.256 173.260 175.510 0.009 0.000 1.004 108 N CA -1.199 51.854 53.050 0.004 0.000 0.904 108 N CB 1.519 40.008 38.487 0.003 0.000 1.165 108 N HN 0.090 nan 8.380 nan 0.000 0.513 109 P HA -0.094 nan 4.420 nan 0.000 0.228 109 P C 0.718 178.029 177.300 0.017 0.000 1.151 109 P CA 0.807 63.918 63.100 0.019 0.000 0.770 109 P CB 0.510 32.221 31.700 0.017 0.000 0.786 110 N N -0.040 118.667 118.700 0.013 0.000 2.573 110 N HA -0.044 4.696 4.740 -0.000 0.000 0.187 110 N C 0.965 176.486 175.510 0.017 0.000 1.107 110 N CA 0.668 53.726 53.050 0.013 0.000 0.918 110 N CB -0.496 37.997 38.487 0.009 0.000 0.966 110 N HN 0.192 nan 8.380 nan 0.000 0.448 111 L N -1.101 120.133 121.223 0.018 0.000 3.347 111 L HA 0.309 4.649 4.340 -0.000 0.000 0.306 111 L C -0.099 176.785 176.870 0.023 0.000 1.301 111 L CA -0.302 54.551 54.840 0.021 0.000 0.985 111 L CB 0.569 42.637 42.059 0.014 0.000 1.400 111 L HN -0.065 nan 8.230 nan 0.000 0.601 112 S N 0.134 115.848 115.700 0.024 0.000 2.601 112 S HA 0.550 5.020 4.470 -0.000 0.000 0.312 112 S C 1.234 175.843 174.600 0.016 0.000 1.107 112 S CA 0.097 58.312 58.200 0.025 0.000 1.129 112 S CB 1.464 64.684 63.200 0.032 0.000 0.982 112 S HN 0.344 nan 8.310 nan 0.000 0.469 113 A N 7.388 130.214 122.820 0.010 0.000 1.915 113 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 113 A C -0.615 176.946 177.584 -0.038 0.000 1.198 113 A CA 2.031 54.058 52.037 -0.016 0.000 0.647 113 A CB -1.941 17.037 19.000 -0.037 0.000 0.825 113 A HN 0.676 nan 8.150 nan 0.000 0.456 114 P HA -0.172 nan 4.420 nan 0.000 0.217 114 P C 1.331 178.626 177.300 -0.008 0.000 1.151 114 P CA 1.182 64.266 63.100 -0.027 0.000 0.849 114 P CB -0.090 31.611 31.700 0.001 0.000 0.787 115 L N -1.976 119.254 121.223 0.012 0.000 2.145 115 L HA -0.067 4.273 4.340 -0.000 0.000 0.201 115 L C 2.374 179.259 176.870 0.025 0.000 1.075 115 L CA 0.654 55.512 54.840 0.031 0.000 0.773 115 L CB -1.098 40.983 42.059 0.036 0.000 0.936 115 L HN -0.201 nan 8.230 nan 0.000 0.451 116 V N 0.792 120.715 119.914 0.014 0.000 2.250 116 V HA -0.417 3.702 4.120 -0.000 0.000 0.253 116 V C 2.843 178.942 176.094 0.009 0.000 1.065 116 V CA 2.166 64.474 62.300 0.013 0.000 1.039 116 V CB -1.367 30.464 31.823 0.013 0.000 0.647 116 V HN 0.521 nan 8.190 nan 0.000 0.446 117 A N -0.679 122.132 122.820 -0.014 0.000 1.892 117 A HA -0.365 3.955 4.320 -0.000 0.000 0.218 117 A C 2.182 179.751 177.584 -0.025 0.000 1.188 117 A CA 2.500 54.516 52.037 -0.035 0.000 0.631 117 A CB -0.619 18.331 19.000 -0.084 0.000 0.822 117 A HN 0.676 nan 8.150 nan 0.000 0.447 118 Q N -1.271 118.528 119.800 -0.000 0.000 2.167 118 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 118 Q C 2.311 178.366 176.000 0.091 0.000 0.970 118 Q CA 1.259 57.091 55.803 0.048 0.000 0.855 118 Q CB -0.161 28.664 28.738 0.146 0.000 0.911 118 Q HN 0.684 nan 8.270 nan 0.000 0.438 119 R N 0.236 120.776 120.500 0.067 0.000 2.082 119 R HA -0.183 4.156 4.340 -0.000 0.000 0.234 119 R C 2.085 178.425 176.300 0.067 0.000 1.136 119 R CA 1.684 57.819 56.100 0.059 0.000 0.935 119 R CB -0.413 29.907 30.300 0.034 0.000 0.842 119 R HN 0.134 nan 8.270 nan 0.000 0.430 120 V N 0.996 120.941 119.914 0.051 0.000 2.214 120 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 120 V C 2.502 178.637 176.094 0.069 0.000 1.047 120 V CA 2.105 64.441 62.300 0.060 0.000 0.998 120 V CB -0.961 30.886 31.823 0.039 0.000 0.633 120 V HN 0.631 nan 8.190 nan 0.000 0.446 121 A N -0.788 122.052 122.820 0.033 0.000 1.940 121 A HA -0.356 3.964 4.320 -0.000 0.000 0.221 121 A C 2.107 179.720 177.584 0.047 0.000 1.190 121 A CA 2.505 54.550 52.037 0.013 0.000 0.647 121 A CB -0.674 18.296 19.000 -0.050 0.000 0.821 121 A HN 0.701 nan 8.150 nan 0.000 0.457 122 E N -0.592 119.660 120.200 0.086 0.000 2.023 122 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 122 E C 2.288 178.959 176.600 0.119 0.000 1.003 122 E CA 1.550 58.016 56.400 0.109 0.000 0.809 122 E CB -0.301 29.473 29.700 0.123 0.000 0.755 122 E HN 0.801 nan 8.360 nan 0.000 0.449 123 Q N 0.187 120.100 119.800 0.189 0.000 2.248 123 Q HA -0.156 4.184 4.340 -0.000 0.000 0.208 123 Q C 2.106 178.236 176.000 0.217 0.000 0.984 123 Q CA 0.895 56.922 55.803 0.374 0.000 0.875 123 Q CB -0.168 28.850 28.738 0.467 0.000 0.910 123 Q HN 0.395 nan 8.270 nan 0.000 0.433 124 I N 0.354 120.996 120.570 0.120 0.000 3.111 124 I HA -0.156 4.014 4.170 -0.000 0.000 0.272 124 I C 1.401 177.515 176.117 -0.004 0.000 1.268 124 I CA 0.797 62.138 61.300 0.068 0.000 1.467 124 I CB 0.087 38.124 38.000 0.062 0.000 1.087 124 I HN 0.211 nan 8.210 nan 0.000 0.467 125 E N 0.278 120.462 120.200 -0.026 0.000 2.452 125 E HA 0.056 4.406 4.350 -0.000 0.000 0.197 125 E C 1.593 178.116 176.600 -0.129 0.000 1.022 125 E CA 0.058 56.421 56.400 -0.062 0.000 0.890 125 E CB 0.385 30.064 29.700 -0.034 0.000 0.918 125 E HN 0.287 nan 8.360 nan 0.000 0.496 126 R N 0.660 121.014 120.500 -0.244 0.000 2.334 126 R HA 0.194 4.534 4.340 -0.000 0.000 0.220 126 R C -0.488 175.377 176.300 -0.725 0.000 0.917 126 R CA -0.057 55.765 56.100 -0.464 0.000 1.073 126 R CB 0.166 30.122 30.300 -0.573 0.000 1.056 126 R HN -0.078 nan 8.270 nan 0.000 0.506 127 R N 0.174 120.391 120.500 -0.471 0.000 2.855 127 R HA -0.158 4.182 4.340 -0.000 0.000 0.288 127 R C -1.293 174.765 176.300 -0.403 0.000 0.942 127 R CA 0.492 56.407 56.100 -0.307 0.000 0.705 127 R CB -2.187 28.003 30.300 -0.183 0.000 1.791 127 R HN 0.043 nan 8.270 nan 0.000 0.478 128 F N 0.069 120.042 119.950 0.039 0.000 2.575 128 F HA 0.687 5.213 4.527 -0.000 0.000 0.330 128 F C 0.997 176.815 175.800 0.031 0.000 1.056 128 F CA -1.337 56.681 58.000 0.030 0.000 0.964 128 F CB 1.104 40.119 39.000 0.025 0.000 1.258 128 F HN 0.311 nan 8.300 nan 0.000 0.484 129 A N 1.148 124.118 122.820 0.251 0.000 2.618 129 A HA 0.290 4.610 4.320 -0.000 0.000 0.293 129 A C 1.079 178.737 177.584 0.124 0.000 1.413 129 A CA -0.149 51.970 52.037 0.137 0.000 1.074 129 A CB -1.061 17.999 19.000 0.100 0.000 1.087 129 A HN 0.730 nan 8.150 nan 0.000 0.553 130 V N 2.985 122.968 119.914 0.115 0.000 2.527 130 V HA -0.315 3.805 4.120 -0.000 0.000 0.255 130 V C 2.506 178.648 176.094 0.081 0.000 1.081 130 V CA 2.549 64.910 62.300 0.102 0.000 1.092 130 V CB -1.138 30.739 31.823 0.089 0.000 0.673 130 V HN 0.941 nan 8.190 nan 0.000 0.470 131 R N 0.786 121.330 120.500 0.072 0.000 2.124 131 R HA -0.075 4.265 4.340 -0.000 0.000 0.215 131 R C 2.490 178.824 176.300 0.056 0.000 1.145 131 R CA 1.855 57.993 56.100 0.064 0.000 0.898 131 R CB -0.800 29.534 30.300 0.057 0.000 0.790 131 R HN 0.317 nan 8.270 nan 0.000 0.458 132 R N -0.063 120.466 120.500 0.049 0.000 2.178 132 R HA -0.283 4.057 4.340 -0.000 0.000 0.257 132 R C 1.946 178.260 176.300 0.023 0.000 1.163 132 R CA 1.975 58.094 56.100 0.032 0.000 0.981 132 R CB -0.602 29.713 30.300 0.025 0.000 0.878 132 R HN 0.439 nan 8.270 nan 0.000 0.454 133 A N 0.937 123.780 122.820 0.038 0.000 1.859 133 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 133 A C 2.132 179.731 177.584 0.024 0.000 1.198 133 A CA 1.972 54.027 52.037 0.029 0.000 0.629 133 A CB -0.652 18.394 19.000 0.075 0.000 0.830 133 A HN 0.389 nan 8.150 nan 0.000 0.446 134 I N -1.340 119.253 120.570 0.038 0.000 2.072 134 I HA -0.255 3.915 4.170 -0.000 0.000 0.235 134 I C 2.452 178.585 176.117 0.027 0.000 1.058 134 I CA 1.835 63.154 61.300 0.031 0.000 1.320 134 I CB -0.546 37.477 38.000 0.038 0.000 1.047 134 I HN 0.221 nan 8.210 nan 0.000 0.397 135 K N 0.723 121.144 120.400 0.036 0.000 2.137 135 K HA -0.331 3.989 4.320 -0.000 0.000 0.216 135 K C 2.109 178.724 176.600 0.025 0.000 1.052 135 K CA 2.190 58.499 56.287 0.036 0.000 0.939 135 K CB -0.335 32.188 32.500 0.038 0.000 0.724 135 K HN 0.383 nan 8.250 nan 0.000 0.465 136 Q N -2.194 117.615 119.800 0.015 0.000 2.373 136 Q HA 0.185 4.525 4.340 -0.000 0.000 0.210 136 Q C 1.721 177.724 176.000 0.004 0.000 0.913 136 Q CA 0.578 56.386 55.803 0.007 0.000 0.911 136 Q CB 0.100 28.836 28.738 -0.003 0.000 1.040 136 Q HN 0.380 nan 8.270 nan 0.000 0.521 137 A N 0.053 122.875 122.820 0.004 0.000 2.084 137 A HA -0.161 4.159 4.320 -0.000 0.000 0.221 137 A C 1.909 179.500 177.584 0.012 0.000 1.161 137 A CA 1.527 53.566 52.037 0.004 0.000 0.653 137 A CB -0.418 18.587 19.000 0.009 0.000 0.802 137 A HN 0.279 nan 8.150 nan 0.000 0.457 138 V N -1.041 118.883 119.914 0.016 0.000 2.283 138 V HA -0.200 3.920 4.120 -0.000 0.000 0.239 138 V C 2.430 178.538 176.094 0.023 0.000 1.035 138 V CA 1.772 64.085 62.300 0.021 0.000 1.018 138 V CB -0.966 30.870 31.823 0.023 0.000 0.658 138 V HN 0.628 nan 8.190 nan 0.000 0.459 139 Q N 0.893 120.706 119.800 0.022 0.000 2.094 139 Q HA -0.336 4.004 4.340 -0.000 0.000 0.217 139 Q C 2.170 178.181 176.000 0.019 0.000 1.046 139 Q CA 2.730 58.545 55.803 0.021 0.000 0.911 139 Q CB -0.550 28.197 28.738 0.015 0.000 1.038 139 Q HN 0.468 nan 8.270 nan 0.000 0.422 140 R N -1.033 119.474 120.500 0.013 0.000 2.206 140 R HA -0.280 4.060 4.340 -0.000 0.000 0.240 140 R C 2.213 178.523 176.300 0.018 0.000 1.117 140 R CA 2.568 58.675 56.100 0.011 0.000 0.915 140 R CB -1.205 29.099 30.300 0.007 0.000 0.888 140 R HN 0.325 nan 8.270 nan 0.000 0.432 141 V N 1.213 121.142 119.914 0.024 0.000 2.220 141 V HA -0.375 3.745 4.120 -0.000 0.000 0.250 141 V C 2.470 178.584 176.094 0.034 0.000 1.056 141 V CA 2.274 64.593 62.300 0.031 0.000 1.016 141 V CB -0.532 31.316 31.823 0.042 0.000 0.639 141 V HN 0.389 nan 8.190 nan 0.000 0.446 142 M N -0.558 119.066 119.600 0.041 0.000 2.252 142 M HA -0.248 4.232 4.480 -0.000 0.000 0.257 142 M C 2.051 178.370 176.300 0.032 0.000 1.077 142 M CA 1.710 57.036 55.300 0.043 0.000 1.066 142 M CB -1.421 31.207 32.600 0.045 0.000 1.380 142 M HN 0.566 nan 8.290 nan 0.000 0.412 143 E N -0.373 119.842 120.200 0.024 0.000 2.122 143 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 143 E C 1.883 178.492 176.600 0.015 0.000 0.977 143 E CA 0.742 57.153 56.400 0.018 0.000 0.820 143 E CB 0.414 30.122 29.700 0.013 0.000 0.770 143 E HN 0.408 nan 8.360 nan 0.000 0.462 144 S N -0.508 115.201 115.700 0.015 0.000 2.406 144 S HA 0.047 4.517 4.470 -0.000 0.000 0.211 144 S C 0.906 175.512 174.600 0.011 0.000 1.045 144 S CA 1.087 59.294 58.200 0.011 0.000 1.058 144 S CB 0.032 63.239 63.200 0.011 0.000 1.044 144 S HN 0.401 nan 8.310 nan 0.000 0.413 145 G N -0.122 108.686 108.800 0.014 0.000 2.802 145 G HA2 0.538 4.498 3.960 -0.000 0.000 0.273 145 G HA3 0.538 4.498 3.960 -0.000 0.000 0.273 145 G C -1.130 173.775 174.900 0.008 0.000 3.313 145 G CA -0.004 45.102 45.100 0.010 0.000 0.606 145 G HN 0.763 nan 8.290 nan 0.000 0.377 146 A N 2.141 124.974 122.820 0.023 0.000 2.562 146 A HA 0.612 4.932 4.320 -0.000 0.000 0.305 146 A C 0.129 177.762 177.584 0.081 0.000 1.059 146 A CA -0.744 51.309 52.037 0.026 0.000 0.835 146 A CB 0.820 19.843 19.000 0.038 0.000 1.299 146 A HN 0.483 nan 8.150 nan 0.000 0.392 147 K N 1.518 121.976 120.400 0.097 0.000 3.077 147 K HA 0.364 4.684 4.320 -0.000 0.000 0.269 147 K C 0.606 177.460 176.600 0.422 0.000 0.973 147 K CA 0.739 57.167 56.287 0.235 0.000 1.162 147 K CB -0.257 32.376 32.500 0.223 0.000 1.079 147 K HN 1.551 nan 8.250 nan 0.000 0.456 148 G N -0.228 108.741 108.800 0.282 0.000 2.326 148 G HA2 0.348 4.308 3.960 -0.000 0.000 0.478 148 G HA3 0.348 4.308 3.960 -0.000 0.000 0.478 148 G C -1.782 173.235 174.900 0.196 0.000 1.551 148 G CA -0.596 44.631 45.100 0.212 0.000 0.946 148 G HN 0.295 nan 8.290 nan 0.000 0.671 149 A N 0.806 123.697 122.820 0.118 0.000 2.582 149 A HA 0.935 5.255 4.320 -0.000 0.000 0.297 149 A C -0.664 176.946 177.584 0.043 0.000 1.059 149 A CA 0.203 52.307 52.037 0.110 0.000 0.705 149 A CB 1.864 20.922 19.000 0.097 0.000 1.279 149 A HN 1.888 nan 8.150 nan 0.000 0.404 150 K N 0.827 121.249 120.400 0.035 0.000 2.482 150 K HA 0.899 5.219 4.320 -0.000 0.000 0.257 150 K C -1.815 174.748 176.600 -0.062 0.000 0.969 150 K CA -0.646 55.571 56.287 -0.118 0.000 0.842 150 K CB 2.449 34.745 32.500 -0.341 0.000 1.359 150 K HN 0.809 nan 8.250 nan 0.000 0.441 151 V N 2.725 122.529 119.914 -0.183 0.000 3.120 151 V HA 0.554 4.674 4.120 -0.000 0.000 0.303 151 V C -1.111 174.861 176.094 -0.202 0.000 1.238 151 V CA -0.767 61.477 62.300 -0.093 0.000 1.008 151 V CB 2.008 33.819 31.823 -0.021 0.000 1.064 151 V HN 0.865 nan 8.190 nan 0.000 0.434 152 I N 0.703 121.214 120.570 -0.099 0.000 2.841 152 I HA 0.843 5.013 4.170 -0.000 0.000 0.298 152 I C -1.380 174.753 176.117 0.027 0.000 1.304 152 I CA -1.016 60.227 61.300 -0.095 0.000 1.019 152 I CB 2.197 40.094 38.000 -0.172 0.000 1.282 152 I HN 0.282 nan 8.210 nan 0.000 0.432 153 V N 2.605 122.553 119.914 0.057 0.000 2.715 153 V HA 0.444 4.564 4.120 -0.000 0.000 0.310 153 V C 0.866 177.019 176.094 0.099 0.000 1.054 153 V CA -0.020 62.329 62.300 0.082 0.000 0.928 153 V CB 1.607 33.477 31.823 0.079 0.000 1.007 153 V HN 1.082 nan 8.190 nan 0.000 0.437 154 S N 3.572 119.336 115.700 0.107 0.000 2.154 154 S HA 0.411 4.880 4.470 -0.000 0.000 0.154 154 S C 0.580 175.238 174.600 0.096 0.000 1.392 154 S CA 0.509 58.772 58.200 0.106 0.000 2.418 154 S CB -0.280 62.987 63.200 0.111 0.000 0.325 154 S HN 1.515 nan 8.310 nan 0.000 0.348 155 G N -2.131 106.725 108.800 0.093 0.000 2.696 155 G HA2 0.629 4.589 3.960 -0.000 0.000 0.295 155 G HA3 0.629 4.589 3.960 -0.000 0.000 0.295 155 G C -0.533 174.428 174.900 0.103 0.000 1.398 155 G CA -0.900 44.252 45.100 0.087 0.000 0.920 155 G HN 0.509 nan 8.290 nan 0.000 0.492 156 R N -0.407 120.151 120.500 0.096 0.000 2.830 156 R HA -0.118 4.222 4.340 -0.000 0.000 0.497 156 R C 0.405 176.760 176.300 0.091 0.000 0.768 156 R CA -0.085 56.083 56.100 0.114 0.000 1.182 156 R CB -1.778 28.672 30.300 0.250 0.000 1.987 156 R HN 0.646 nan 8.270 nan 0.000 0.423 157 I N 1.163 121.775 120.570 0.069 0.000 2.845 157 I HA -0.092 4.078 4.170 -0.000 0.000 0.296 157 I C 1.710 177.812 176.117 -0.026 0.000 1.216 157 I CA 1.902 63.236 61.300 0.057 0.000 1.438 157 I CB 0.203 38.236 38.000 0.054 0.000 1.342 157 I HN 0.518 nan 8.210 nan 0.000 0.577 158 G N 4.521 113.306 108.800 -0.025 0.000 2.200 158 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.267 158 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.267 158 G C 1.007 175.720 174.900 -0.312 0.000 0.993 158 G CA 0.650 45.692 45.100 -0.097 0.000 0.701 158 G HN 1.773 nan 8.290 nan 0.000 0.524 159 G N -1.663 106.776 108.800 -0.601 0.000 2.147 159 G HA2 0.169 4.129 3.960 -0.000 0.000 0.244 159 G HA3 0.169 4.129 3.960 -0.000 0.000 0.244 159 G C 0.895 175.518 174.900 -0.462 0.000 1.005 159 G CA 1.051 45.492 45.100 -1.098 0.000 0.713 159 G HN 2.274 nan 8.290 nan 0.000 0.515 160 A N -0.702 121.975 122.820 -0.239 0.000 2.387 160 A HA 0.626 4.946 4.320 -0.000 0.000 0.251 160 A C 1.163 178.695 177.584 -0.087 0.000 1.113 160 A CA 1.232 53.197 52.037 -0.120 0.000 0.794 160 A CB 0.323 19.286 19.000 -0.063 0.000 1.069 160 A HN 0.522 nan 8.150 nan 0.000 0.506 161 E N -1.511 118.662 120.200 -0.045 0.000 2.340 161 E HA 0.024 4.374 4.350 -0.000 0.000 0.198 161 E C 0.159 176.761 176.600 0.003 0.000 0.961 161 E CA 0.036 56.426 56.400 -0.016 0.000 0.905 161 E CB 0.282 29.973 29.700 -0.016 0.000 0.884 161 E HN 0.618 nan 8.360 nan 0.000 0.491 162 Q N 0.873 120.673 119.800 -0.000 0.000 2.322 162 Q HA 0.363 4.703 4.340 -0.000 0.000 0.256 162 Q C -1.205 174.806 176.000 0.018 0.000 0.960 162 Q CA -0.313 55.495 55.803 0.010 0.000 0.934 162 Q CB 1.342 30.084 28.738 0.006 0.000 1.200 162 Q HN 0.159 nan 8.270 nan 0.000 0.435 163 A N 5.557 128.395 122.820 0.030 0.000 2.491 163 A HA 0.285 4.605 4.320 -0.000 0.000 0.261 163 A C 0.072 177.681 177.584 0.041 0.000 1.101 163 A CA 0.031 52.093 52.037 0.042 0.000 0.772 163 A CB 0.152 19.182 19.000 0.050 0.000 1.043 163 A HN 0.895 nan 8.150 nan 0.000 0.501 164 R N 0.576 121.105 120.500 0.047 0.000 2.702 164 R HA 0.737 5.077 4.340 -0.000 0.000 0.166 164 R C -0.447 175.894 176.300 0.068 0.000 1.402 164 R CA 0.174 56.304 56.100 0.050 0.000 1.077 164 R CB 0.442 30.769 30.300 0.045 0.000 1.947 164 R HN 0.743 nan 8.270 nan 0.000 0.494 165 T N 0.564 115.167 114.554 0.081 0.000 4.045 165 T HA 0.128 4.478 4.350 -0.000 0.000 0.399 165 T C -1.981 172.800 174.700 0.136 0.000 1.270 165 T CA -0.576 61.590 62.100 0.111 0.000 1.126 165 T CB 1.209 70.151 68.868 0.123 0.000 1.272 165 T HN 0.330 nan 8.240 nan 0.000 0.472 166 E N 3.195 123.479 120.200 0.139 0.000 2.191 166 E HA 0.693 5.043 4.350 -0.000 0.000 0.274 166 E C -0.859 175.870 176.600 0.214 0.000 0.948 166 E CA -0.524 55.973 56.400 0.161 0.000 0.802 166 E CB 1.043 30.812 29.700 0.114 0.000 1.137 166 E HN 0.658 nan 8.360 nan 0.000 0.397 167 W N 3.337 124.650 121.300 0.022 0.000 3.154 167 W HA 0.665 5.325 4.660 -0.000 0.000 0.643 167 W C -0.563 175.965 176.519 0.015 0.000 2.365 167 W CA 0.674 58.026 57.345 0.012 0.000 0.978 167 W CB 0.141 29.601 29.460 -0.000 0.000 3.075 167 W HN 0.637 nan 8.180 nan 0.000 0.635 168 A N 0.483 123.600 122.820 0.495 0.000 2.406 168 A HA 0.403 4.723 4.320 -0.000 0.000 0.668 168 A C -0.613 176.940 177.584 -0.051 0.000 0.230 168 A CA -0.029 52.182 52.037 0.290 0.000 0.150 168 A CB -1.836 17.254 19.000 0.150 0.000 3.867 168 A HN 1.516 nan 8.150 nan 0.000 0.535 169 A N 1.917 124.765 122.820 0.047 0.000 2.470 169 A HA 1.054 5.374 4.320 -0.000 0.000 0.271 169 A C -0.099 177.531 177.584 0.077 0.000 1.269 169 A CA 0.305 52.299 52.037 -0.072 0.000 0.828 169 A CB 1.406 20.264 19.000 -0.236 0.000 1.374 169 A HN 2.230 nan 8.150 nan 0.000 0.454 170 Q N -1.912 117.921 119.800 0.055 0.000 2.617 170 Q HA 0.463 4.803 4.340 -0.000 0.000 0.270 170 Q C -0.066 175.970 176.000 0.061 0.000 0.967 170 Q CA 0.379 56.223 55.803 0.068 0.000 0.887 170 Q CB 1.213 29.987 28.738 0.059 0.000 1.516 170 Q HN 2.753 nan 8.270 nan 0.000 0.395 171 G N 2.471 111.307 108.800 0.062 0.000 2.509 171 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.259 171 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.259 171 G C -1.027 173.896 174.900 0.039 0.000 1.169 171 G CA 0.005 45.143 45.100 0.064 0.000 0.953 171 G HN 0.649 nan 8.290 nan 0.000 0.563 172 R N -0.984 119.529 120.500 0.022 0.000 2.740 172 R HA 0.645 4.985 4.340 -0.000 0.000 0.282 172 R C -1.117 175.031 176.300 -0.253 0.000 0.969 172 R CA -0.669 55.366 56.100 -0.108 0.000 0.918 172 R CB 2.547 32.756 30.300 -0.152 0.000 1.175 172 R HN 0.641 nan 8.270 nan 0.000 0.464 173 V N 2.495 122.231 119.914 -0.297 0.000 2.666 173 V HA 0.177 4.297 4.120 -0.000 0.000 0.261 173 V C -2.382 173.566 176.094 -0.242 0.000 0.892 173 V CA -1.172 60.960 62.300 -0.280 0.000 0.937 173 V CB 1.283 33.058 31.823 -0.081 0.000 1.063 173 V HN 0.685 nan 8.190 nan 0.000 0.494 174 P HA 0.187 nan 4.420 nan 0.000 0.238 174 P C 1.066 178.365 177.300 -0.001 0.000 1.729 174 P CA 0.091 63.083 63.100 -0.181 0.000 1.055 174 P CB 0.140 31.693 31.700 -0.245 0.000 1.980 175 L N -0.447 120.818 121.223 0.071 0.000 2.265 175 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 175 L C 2.217 179.199 176.870 0.187 0.000 1.117 175 L CA 1.390 56.316 54.840 0.144 0.000 0.782 175 L CB -0.972 41.172 42.059 0.142 0.000 0.914 175 L HN 0.454 nan 8.230 nan 0.000 0.441 176 H N -1.063 118.074 119.070 0.113 0.000 2.547 176 H HA 0.097 4.653 4.556 -0.000 0.000 0.272 176 H C 0.295 175.713 175.328 0.150 0.000 0.989 176 H CA 0.423 56.564 56.048 0.155 0.000 1.214 176 H CB 0.263 30.075 29.762 0.083 0.000 1.389 176 H HN 0.248 nan 8.280 nan 0.000 0.577 177 T N 1.995 116.655 114.554 0.176 0.000 2.856 177 T HA 0.073 4.423 4.350 -0.000 0.000 0.292 177 T C 1.260 175.935 174.700 -0.041 0.000 0.980 177 T CA -0.532 61.616 62.100 0.079 0.000 1.091 177 T CB 1.670 70.588 68.868 0.085 0.000 0.936 177 T HN -0.004 nan 8.240 nan 0.000 0.503 178 L N 2.540 123.682 121.223 -0.136 0.000 2.116 178 L HA 0.156 4.496 4.340 -0.000 0.000 0.200 178 L C 1.592 178.352 176.870 -0.182 0.000 1.084 178 L CA 1.471 56.110 54.840 -0.336 0.000 0.766 178 L CB -0.833 41.019 42.059 -0.346 0.000 0.930 178 L HN 0.665 nan 8.230 nan 0.000 0.453 179 R N 0.189 120.632 120.500 -0.095 0.000 3.247 179 R HA 0.385 4.725 4.340 -0.000 0.000 0.212 179 R C 0.466 176.774 176.300 0.012 0.000 1.604 179 R CA 0.656 56.726 56.100 -0.050 0.000 1.279 179 R CB -0.374 29.907 30.300 -0.032 0.000 1.277 179 R HN 0.187 nan 8.270 nan 0.000 0.669 180 A N 2.640 125.483 122.820 0.039 0.000 1.937 180 A HA 0.112 4.431 4.320 -0.000 0.000 0.198 180 A C 0.314 177.979 177.584 0.135 0.000 1.635 180 A CA 0.151 52.306 52.037 0.198 0.000 1.111 180 A CB 0.145 19.317 19.000 0.286 0.000 1.165 180 A HN 0.683 nan 8.150 nan 0.000 0.460 181 N N -0.465 118.267 118.700 0.054 0.000 2.531 181 N HA -0.125 4.615 4.740 -0.000 0.000 0.279 181 N C -1.022 174.545 175.510 0.095 0.000 1.267 181 N CA 0.698 53.752 53.050 0.006 0.000 0.663 181 N CB -1.599 36.846 38.487 -0.071 0.000 0.886 181 N HN 0.461 nan 8.380 nan 0.000 0.544 182 I N 0.992 121.633 120.570 0.118 0.000 2.411 182 I HA 0.282 4.452 4.170 -0.000 0.000 0.284 182 I C 0.172 176.340 176.117 0.085 0.000 1.012 182 I CA -0.969 60.436 61.300 0.174 0.000 1.119 182 I CB 1.390 39.542 38.000 0.254 0.000 1.261 182 I HN 0.354 nan 8.210 nan 0.000 0.448 183 D N 5.579 126.025 120.400 0.076 0.000 2.341 183 D HA 0.126 4.766 4.640 -0.000 0.000 0.245 183 D C -1.524 174.806 176.300 0.049 0.000 1.106 183 D CA 0.326 54.353 54.000 0.045 0.000 0.905 183 D CB 1.481 42.303 40.800 0.035 0.000 1.202 183 D HN 0.461 nan 8.370 nan 0.000 0.426 184 Y N 1.234 121.451 120.300 -0.139 0.000 2.386 184 Y HA 0.519 5.069 4.550 -0.000 0.000 0.334 184 Y C -0.700 175.135 175.900 -0.108 0.000 1.002 184 Y CA -0.591 57.356 58.100 -0.256 0.000 1.068 184 Y CB 1.625 39.902 38.460 -0.307 0.000 1.203 184 Y HN 0.342 nan 8.280 nan 0.000 0.443 185 G N 4.360 112.802 108.800 -0.598 0.000 2.481 185 G HA2 0.592 4.552 3.960 -0.000 0.000 0.315 185 G HA3 0.592 4.552 3.960 -0.000 0.000 0.315 185 G C -2.484 172.090 174.900 -0.542 0.000 1.231 185 G CA -0.716 44.112 45.100 -0.453 0.000 0.968 185 G HN 0.593 nan 8.290 nan 0.000 0.482 186 F N 0.844 120.523 119.950 -0.453 0.000 2.591 186 F HA 0.803 5.330 4.527 -0.000 0.000 0.309 186 F C -0.431 175.268 175.800 -0.168 0.000 1.098 186 F CA -0.964 56.846 58.000 -0.316 0.000 0.937 186 F CB 1.987 40.813 39.000 -0.289 0.000 1.250 186 F HN 0.843 nan 8.300 nan 0.000 0.447 187 A N 4.695 127.088 122.820 -0.712 0.000 2.527 187 A HA 0.820 5.139 4.320 -0.000 0.000 0.293 187 A C -2.267 174.836 177.584 -0.801 0.000 1.117 187 A CA -0.698 50.939 52.037 -0.667 0.000 0.723 187 A CB 1.753 20.571 19.000 -0.303 0.000 1.313 187 A HN 0.634 nan 8.150 nan 0.000 0.411 188 L N 1.768 122.680 121.223 -0.519 0.000 2.435 188 L HA 0.421 4.761 4.340 -0.000 0.000 0.253 188 L C 0.683 177.434 176.870 -0.198 0.000 1.087 188 L CA -0.122 54.508 54.840 -0.350 0.000 0.950 188 L CB -0.033 41.851 42.059 -0.292 0.000 1.304 188 L HN 0.886 nan 8.230 nan 0.000 0.453 189 A N 3.957 126.691 122.820 -0.144 0.000 2.489 189 A HA 0.245 4.565 4.320 -0.000 0.000 0.289 189 A C 0.785 178.303 177.584 -0.110 0.000 1.216 189 A CA -0.211 51.769 52.037 -0.095 0.000 0.883 189 A CB -0.348 18.624 19.000 -0.046 0.000 1.110 189 A HN 0.705 nan 8.150 nan 0.000 0.523 190 R N 2.444 122.870 120.500 -0.123 0.000 2.205 190 R HA 0.470 4.810 4.340 -0.000 0.000 0.342 190 R C 0.039 176.222 176.300 -0.195 0.000 1.058 190 R CA 0.034 56.048 56.100 -0.143 0.000 0.904 190 R CB 0.197 30.428 30.300 -0.115 0.000 1.089 190 R HN 0.543 nan 8.270 nan 0.000 0.471 191 T N -1.147 113.214 114.554 -0.320 0.000 2.876 191 T HA 0.235 4.584 4.350 -0.000 0.000 0.277 191 T C 1.327 175.763 174.700 -0.440 0.000 0.997 191 T CA -0.465 61.350 62.100 -0.475 0.000 0.966 191 T CB 1.224 69.442 68.868 -1.083 0.000 1.312 191 T HN 0.440 nan 8.240 nan 0.000 0.598 192 T N -0.189 114.110 114.554 -0.425 0.000 2.746 192 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 192 T C 0.840 175.441 174.700 -0.165 0.000 1.039 192 T CA 1.389 63.373 62.100 -0.193 0.000 1.142 192 T CB -0.849 67.998 68.868 -0.034 0.000 0.866 192 T HN 0.802 nan 8.240 nan 0.000 0.444 193 Y N 1.532 121.827 120.300 -0.008 0.000 2.827 193 Y HA 0.646 5.196 4.550 -0.000 0.000 0.373 193 Y C 0.821 176.721 175.900 -0.001 0.000 1.198 193 Y CA -1.219 56.879 58.100 -0.004 0.000 1.589 193 Y CB -0.620 37.838 38.460 -0.003 0.000 1.682 193 Y HN 0.390 nan 8.280 nan 0.000 0.506 194 G N -0.383 108.364 108.800 -0.088 0.000 2.660 194 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.247 194 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.247 194 G C -1.531 173.303 174.900 -0.110 0.000 1.328 194 G CA -0.650 44.421 45.100 -0.049 0.000 0.884 194 G HN 0.491 nan 8.290 nan 0.000 0.531 195 V N 0.953 120.842 119.914 -0.042 0.000 2.667 195 V HA 0.783 4.903 4.120 -0.000 0.000 0.308 195 V C 0.167 176.262 176.094 0.002 0.000 1.048 195 V CA -0.880 61.396 62.300 -0.041 0.000 0.928 195 V CB 1.637 33.448 31.823 -0.019 0.000 1.004 195 V HN 0.746 nan 8.190 nan 0.000 0.444 196 L N 3.175 124.392 121.223 -0.010 0.000 2.410 196 L HA 0.634 4.974 4.340 -0.000 0.000 0.270 196 L C 0.335 177.220 176.870 0.025 0.000 0.983 196 L CA -0.032 54.825 54.840 0.029 0.000 0.822 196 L CB 1.765 43.843 42.059 0.033 0.000 1.285 196 L HN 0.798 nan 8.230 nan 0.000 0.409 197 G N 2.422 111.279 108.800 0.096 0.000 2.367 197 G HA2 0.582 4.542 3.960 -0.000 0.000 0.314 197 G HA3 0.582 4.542 3.960 -0.000 0.000 0.314 197 G C -0.893 174.097 174.900 0.149 0.000 1.130 197 G CA -0.250 44.958 45.100 0.181 0.000 0.864 197 G HN 0.291 nan 8.290 nan 0.000 0.486 198 V N 1.786 121.765 119.914 0.107 0.000 2.709 198 V HA 0.561 4.681 4.120 -0.000 0.000 0.308 198 V C -0.289 175.917 176.094 0.187 0.000 1.062 198 V CA -0.866 61.486 62.300 0.087 0.000 0.901 198 V CB 1.966 33.774 31.823 -0.025 0.000 1.003 198 V HN 0.786 nan 8.190 nan 0.000 0.425 199 K N 2.453 122.950 120.400 0.161 0.000 2.426 199 K HA 0.912 5.231 4.320 -0.000 0.000 0.251 199 K C -0.920 175.758 176.600 0.130 0.000 0.941 199 K CA -0.690 55.684 56.287 0.144 0.000 0.808 199 K CB 2.874 35.569 32.500 0.325 0.000 1.265 199 K HN 0.810 nan 8.250 nan 0.000 0.432 200 A N 1.848 124.672 122.820 0.007 0.000 2.386 200 A HA 0.725 5.045 4.320 -0.000 0.000 0.311 200 A C -1.852 175.788 177.584 0.094 0.000 1.068 200 A CA -0.593 51.505 52.037 0.102 0.000 0.743 200 A CB 0.775 19.779 19.000 0.006 0.000 1.258 200 A HN 0.605 nan 8.150 nan 0.000 0.429 201 Y N 1.954 122.272 120.300 0.031 0.000 2.329 201 Y HA 0.544 5.094 4.550 -0.000 0.000 0.328 201 Y C -0.322 175.630 175.900 0.087 0.000 0.992 201 Y CA -0.990 57.164 58.100 0.089 0.000 1.151 201 Y CB 1.777 40.280 38.460 0.071 0.000 1.150 201 Y HN 0.479 nan 8.280 nan 0.000 0.450 202 I N 4.357 125.050 120.570 0.205 0.000 2.466 202 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 202 I C -1.148 175.114 176.117 0.241 0.000 1.026 202 I CA -0.831 60.581 61.300 0.186 0.000 1.078 202 I CB 1.867 39.932 38.000 0.107 0.000 1.249 202 I HN 0.443 nan 8.210 nan 0.000 0.429 203 F N 7.272 127.262 119.950 0.067 0.000 2.334 203 F HA 0.531 5.058 4.527 -0.000 0.000 0.367 203 F C -0.320 175.500 175.800 0.035 0.000 1.115 203 F CA -0.312 57.719 58.000 0.053 0.000 1.116 203 F CB 0.729 39.765 39.000 0.060 0.000 1.230 203 F HN 0.349 nan 8.300 nan 0.000 0.484 204 L N 3.962 124.981 121.223 -0.341 0.000 2.838 204 L HA 0.584 4.924 4.340 -0.000 0.000 0.184 204 L C 1.555 178.118 176.870 -0.511 0.000 1.336 204 L CA -0.026 54.610 54.840 -0.340 0.000 2.330 204 L CB -1.094 40.871 42.059 -0.157 0.000 2.220 204 L HN 0.554 nan 8.230 nan 0.000 1.026 205 G N -1.257 107.352 108.800 -0.318 0.000 2.611 205 G HA2 0.417 4.377 3.960 -0.000 0.000 0.273 205 G HA3 0.417 4.377 3.960 -0.000 0.000 0.273 205 G C -0.584 174.163 174.900 -0.255 0.000 1.305 205 G CA 0.114 45.067 45.100 -0.244 0.000 1.010 205 G HN 0.465 nan 8.290 nan 0.000 0.509 206 E N -2.763 117.355 120.200 -0.138 0.000 1.740 206 E HA 0.340 4.690 4.350 -0.000 0.000 0.141 206 E C 0.123 176.699 176.600 -0.039 0.000 1.657 206 E CA -0.479 55.874 56.400 -0.079 0.000 1.018 206 E CB 0.347 30.011 29.700 -0.061 0.000 1.903 206 E HN 0.451 nan 8.360 nan 0.000 0.626 207 V N 0.000 119.905 119.914 -0.015 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 207 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556