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 159l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLAM LQAKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.780 176.300 -0.866 0.000 1.140 1 M CA 0.000 54.814 55.300 -0.811 0.000 0.988 1 M CB 0.000 31.775 32.600 -1.375 0.000 1.302 2 N N 1.815 120.074 118.700 -0.736 0.000 3.106 2 N HA 0.457 5.196 4.740 -0.001 0.000 0.253 2 N C -0.136 175.205 175.510 -0.281 0.000 1.506 2 N CA -0.619 52.203 53.050 -0.380 0.000 0.876 2 N CB 0.173 38.610 38.487 -0.083 0.000 1.452 2 N HN 0.597 nan 8.380 nan 0.000 0.542 3 I N -0.233 120.291 120.570 -0.077 0.000 2.151 3 I HA -0.071 4.098 4.170 -0.001 0.000 0.243 3 I C 1.293 177.262 176.117 -0.246 0.000 1.080 3 I CA 1.517 62.716 61.300 -0.168 0.000 1.339 3 I CB -0.577 37.284 38.000 -0.232 0.000 1.039 3 I HN 0.599 nan 8.210 nan 0.000 0.409 4 F N 0.949 120.823 119.950 -0.128 0.000 2.102 4 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 4 F C 2.530 178.368 175.800 0.063 0.000 1.105 4 F CA 1.925 59.897 58.000 -0.047 0.000 1.239 4 F CB -0.740 38.208 39.000 -0.086 0.000 0.991 4 F HN 0.131 nan 8.300 nan 0.000 0.474 5 E N -0.220 120.048 120.200 0.113 0.000 2.110 5 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 5 E C 2.200 178.742 176.600 -0.096 0.000 0.988 5 E CA 1.272 57.665 56.400 -0.011 0.000 0.804 5 E CB -0.286 29.328 29.700 -0.144 0.000 0.745 5 E HN 0.444 nan 8.360 nan 0.000 0.458 6 M N 0.672 120.136 119.600 -0.226 0.000 2.099 6 M HA -0.162 4.317 4.480 -0.001 0.000 0.262 6 M C 2.103 178.313 176.300 -0.149 0.000 1.067 6 M CA 1.472 56.559 55.300 -0.354 0.000 1.124 6 M CB 0.025 32.362 32.600 -0.440 0.000 1.353 6 M HN 0.119 nan 8.290 nan 0.000 0.410 7 L N -0.194 120.970 121.223 -0.098 0.000 2.201 7 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 7 L C 2.591 179.412 176.870 -0.081 0.000 1.105 7 L CA 0.973 55.754 54.840 -0.098 0.000 0.775 7 L CB -0.551 41.390 42.059 -0.198 0.000 0.913 7 L HN 0.346 nan 8.230 nan 0.000 0.440 8 R N 0.742 121.229 120.500 -0.022 0.000 2.115 8 R HA -0.125 4.214 4.340 -0.001 0.000 0.230 8 R C 2.031 178.301 176.300 -0.049 0.000 1.111 8 R CA 1.470 57.503 56.100 -0.111 0.000 0.976 8 R CB -0.356 29.929 30.300 -0.025 0.000 0.870 8 R HN 0.266 nan 8.270 nan 0.000 0.445 9 I N 0.394 120.973 120.570 0.015 0.000 2.202 9 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 9 I C 1.381 177.549 176.117 0.084 0.000 1.091 9 I CA 1.436 62.777 61.300 0.069 0.000 1.368 9 I CB -0.243 37.858 38.000 0.168 0.000 1.058 9 I HN 0.197 nan 8.210 nan 0.000 0.410 10 D N 0.344 120.816 120.400 0.120 0.000 2.178 10 D HA -0.128 4.511 4.640 -0.001 0.000 0.202 10 D C 2.055 178.404 176.300 0.082 0.000 0.974 10 D CA 1.055 55.131 54.000 0.126 0.000 0.841 10 D CB 0.002 40.910 40.800 0.179 0.000 0.953 10 D HN 0.326 nan 8.370 nan 0.000 0.478 11 E N -0.178 120.045 120.200 0.038 0.000 2.340 11 E HA 0.223 4.573 4.350 -0.001 0.000 0.198 11 E C 1.367 177.970 176.600 0.005 0.000 0.961 11 E CA 0.513 56.947 56.400 0.057 0.000 0.905 11 E CB 0.749 30.480 29.700 0.052 0.000 0.884 11 E HN 0.183 nan 8.360 nan 0.000 0.491 12 G N 1.574 110.344 108.800 -0.049 0.000 2.741 12 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.222 12 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.222 12 G C -0.970 173.864 174.900 -0.110 0.000 1.364 12 G CA -0.118 44.933 45.100 -0.082 0.000 0.866 12 G HN 0.189 nan 8.290 nan 0.000 0.555 13 L N -0.165 120.987 121.223 -0.117 0.000 2.476 13 L HA 0.862 5.201 4.340 -0.001 0.000 0.269 13 L C -0.250 176.554 176.870 -0.109 0.000 0.965 13 L CA -0.726 54.056 54.840 -0.097 0.000 0.845 13 L CB 1.731 43.742 42.059 -0.080 0.000 1.259 13 L HN 0.830 nan 8.230 nan 0.000 0.403 14 R N 5.460 125.908 120.500 -0.086 0.000 2.575 14 R HA 0.492 4.831 4.340 -0.001 0.000 0.293 14 R C 0.075 176.414 176.300 0.064 0.000 0.983 14 R CA -0.733 55.318 56.100 -0.082 0.000 0.887 14 R CB 1.952 32.067 30.300 -0.308 0.000 1.184 14 R HN 0.722 nan 8.270 nan 0.000 0.445 15 L N 1.863 123.114 121.223 0.047 0.000 2.558 15 L HA 0.091 4.431 4.340 -0.001 0.000 0.225 15 L C 0.383 177.307 176.870 0.089 0.000 1.128 15 L CA 0.833 55.711 54.840 0.064 0.000 0.868 15 L CB -0.257 41.822 42.059 0.034 0.000 1.006 15 L HN 0.401 nan 8.230 nan 0.000 0.454 16 K N 0.218 120.690 120.400 0.121 0.000 2.340 16 K HA 0.494 4.813 4.320 -0.001 0.000 0.244 16 K C -0.405 176.330 176.600 0.224 0.000 0.973 16 K CA -1.041 55.325 56.287 0.132 0.000 0.828 16 K CB 2.203 34.760 32.500 0.096 0.000 1.226 16 K HN -0.181 nan 8.250 nan 0.000 0.437 17 I N 2.434 123.099 120.570 0.158 0.000 2.845 17 I HA -0.119 4.051 4.170 -0.001 0.000 0.296 17 I C -0.301 175.981 176.117 0.274 0.000 1.216 17 I CA 0.437 61.832 61.300 0.159 0.000 1.438 17 I CB -0.413 37.612 38.000 0.042 0.000 1.342 17 I HN 0.620 nan 8.210 nan 0.000 0.577 18 Y N 4.535 124.940 120.300 0.175 0.000 2.677 18 Y HA 0.635 5.184 4.550 -0.001 0.000 0.334 18 Y C -1.144 174.862 175.900 0.177 0.000 1.154 18 Y CA -1.609 56.586 58.100 0.158 0.000 1.070 18 Y CB 0.892 39.407 38.460 0.091 0.000 1.294 18 Y HN 0.249 nan 8.280 nan 0.000 0.475 19 K N 2.051 122.539 120.400 0.146 0.000 2.159 19 K HA 0.221 4.540 4.320 -0.001 0.000 0.266 19 K C -0.890 175.729 176.600 0.031 0.000 0.975 19 K CA -0.777 55.474 56.287 -0.061 0.000 0.865 19 K CB 1.385 33.807 32.500 -0.130 0.000 1.087 19 K HN 0.883 nan 8.250 nan 0.000 0.446 20 D N 0.393 120.748 120.400 -0.074 0.000 2.398 20 D HA -0.065 4.575 4.640 -0.001 0.000 0.264 20 D C 1.138 177.436 176.300 -0.004 0.000 1.263 20 D CA -0.169 53.858 54.000 0.045 0.000 1.037 20 D CB 0.020 40.844 40.800 0.040 0.000 1.101 20 D HN 0.569 nan 8.370 nan 0.000 0.551 21 T N -2.834 111.733 114.554 0.022 0.000 2.897 21 T HA -0.155 4.194 4.350 -0.001 0.000 0.271 21 T C 1.061 175.700 174.700 -0.102 0.000 1.084 21 T CA 1.027 63.117 62.100 -0.018 0.000 1.123 21 T CB -0.280 68.598 68.868 0.018 0.000 0.865 21 T HN 0.457 nan 8.240 nan 0.000 0.496 22 E N 1.000 121.078 120.200 -0.203 0.000 2.479 22 E HA 0.245 4.594 4.350 -0.001 0.000 0.193 22 E C 1.538 177.734 176.600 -0.673 0.000 1.049 22 E CA 0.488 56.633 56.400 -0.425 0.000 0.870 22 E CB 0.067 29.435 29.700 -0.555 0.000 0.944 22 E HN 0.741 nan 8.360 nan 0.000 0.492 23 G N 1.468 109.983 108.800 -0.475 0.000 2.149 23 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.235 23 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.235 23 G C -0.421 174.197 174.900 -0.471 0.000 1.018 23 G CA -0.077 44.779 45.100 -0.407 0.000 0.728 23 G HN 0.125 nan 8.290 nan 0.000 0.508 24 Y N -0.636 119.539 120.300 -0.207 0.000 2.361 24 Y HA 0.636 5.185 4.550 -0.001 0.000 0.332 24 Y C 0.665 176.406 175.900 -0.267 0.000 1.101 24 Y CA -2.167 55.785 58.100 -0.246 0.000 1.137 24 Y CB 0.595 38.978 38.460 -0.128 0.000 1.207 24 Y HN 0.168 nan 8.280 nan 0.000 0.463 25 Y N 1.446 121.794 120.300 0.081 0.000 2.544 25 Y HA 0.274 4.824 4.550 -0.001 0.000 0.330 25 Y C 0.653 176.469 175.900 -0.140 0.000 1.136 25 Y CA 0.119 58.184 58.100 -0.058 0.000 1.417 25 Y CB 0.103 38.551 38.460 -0.019 0.000 1.229 25 Y HN 0.514 nan 8.280 nan 0.000 0.532 26 T N 4.460 118.916 114.554 -0.164 0.000 2.841 26 T HA 0.737 5.086 4.350 -0.001 0.000 0.296 26 T C -1.263 173.221 174.700 -0.359 0.000 1.166 26 T CA -0.713 61.181 62.100 -0.344 0.000 1.007 26 T CB 2.140 70.593 68.868 -0.693 0.000 1.253 26 T HN 0.496 nan 8.240 nan 0.000 0.511 27 I N -0.527 120.024 120.570 -0.032 0.000 3.093 27 I HA 0.575 4.744 4.170 -0.001 0.000 0.308 27 I C 0.517 176.841 176.117 0.344 0.000 1.303 27 I CA 0.414 61.850 61.300 0.228 0.000 0.975 27 I CB 1.620 39.722 38.000 0.170 0.000 1.286 27 I HN 0.921 nan 8.210 nan 0.000 0.459 28 G N 4.512 113.508 108.800 0.327 0.000 2.536 28 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.280 28 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.280 28 G C -0.054 174.953 174.900 0.178 0.000 1.152 28 G CA 0.322 45.542 45.100 0.201 0.000 0.970 28 G HN 0.761 nan 8.290 nan 0.000 0.549 29 I N 2.810 123.443 120.570 0.106 0.000 2.325 29 I HA 0.468 4.637 4.170 -0.001 0.000 0.285 29 I C 1.431 177.677 176.117 0.215 0.000 1.128 29 I CA 0.812 62.088 61.300 -0.040 0.000 1.261 29 I CB 0.116 37.760 38.000 -0.592 0.000 1.529 29 I HN 1.794 nan 8.210 nan 0.000 0.557 30 G N 2.624 111.625 108.800 0.335 0.000 2.198 30 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.260 30 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.260 30 G C 0.162 175.224 174.900 0.270 0.000 1.025 30 G CA 0.006 45.338 45.100 0.386 0.000 0.769 30 G HN 0.732 nan 8.290 nan 0.000 0.507 31 H N -0.271 118.898 119.070 0.165 0.000 2.846 31 H HA 0.530 5.085 4.556 -0.001 0.000 0.278 31 H C 0.699 176.027 175.328 0.001 0.000 1.117 31 H CA -0.787 55.300 56.048 0.065 0.000 1.406 31 H CB 0.401 30.223 29.762 0.100 0.000 1.445 31 H HN 0.384 nan 8.280 nan 0.000 0.469 32 L N 5.548 126.506 121.223 -0.443 0.000 2.455 32 L HA 0.055 4.394 4.340 -0.001 0.000 0.272 32 L C -0.160 176.522 176.870 -0.313 0.000 1.174 32 L CA 0.488 55.149 54.840 -0.298 0.000 0.869 32 L CB 0.294 42.202 42.059 -0.253 0.000 1.130 32 L HN 0.863 nan 8.230 nan 0.000 0.474 33 L N 2.953 124.117 121.223 -0.099 0.000 2.189 33 L HA 0.260 4.599 4.340 -0.001 0.000 0.199 33 L C 0.822 177.669 176.870 -0.037 0.000 1.074 33 L CA 0.740 55.572 54.840 -0.014 0.000 0.783 33 L CB -0.082 42.013 42.059 0.061 0.000 0.955 33 L HN 0.792 nan 8.230 nan 0.000 0.460 34 T N -1.834 112.704 114.554 -0.027 0.000 2.886 34 T HA 0.221 4.571 4.350 -0.001 0.000 0.330 34 T C -0.405 174.216 174.700 -0.131 0.000 1.488 34 T CA -0.629 61.436 62.100 -0.059 0.000 1.054 34 T CB 1.640 70.518 68.868 0.018 0.000 1.348 34 T HN -0.017 nan 8.240 nan 0.000 0.489 35 K N 1.063 121.299 120.400 -0.274 0.000 2.393 35 K HA 0.232 4.551 4.320 -0.001 0.000 0.193 35 K C 0.892 177.411 176.600 -0.136 0.000 1.026 35 K CA -0.086 55.880 56.287 -0.534 0.000 1.064 35 K CB 0.363 32.401 32.500 -0.770 0.000 0.833 35 K HN 0.425 nan 8.250 nan 0.000 0.521 36 S N 1.828 117.516 115.700 -0.019 0.000 2.572 36 S HA 0.106 4.575 4.470 -0.001 0.000 0.279 36 S C -1.979 172.723 174.600 0.170 0.000 1.341 36 S CA -1.311 56.927 58.200 0.064 0.000 1.043 36 S CB 0.592 63.822 63.200 0.050 0.000 0.887 36 S HN -0.002 nan 8.310 nan 0.000 0.516 37 P HA 0.182 nan 4.420 nan 0.000 0.258 37 P C -0.538 176.923 177.300 0.268 0.000 1.416 37 P CA -0.039 63.176 63.100 0.191 0.000 0.927 37 P CB -0.003 31.761 31.700 0.106 0.000 1.444 38 S N 0.575 116.419 115.700 0.240 0.000 2.456 38 S HA 0.277 4.746 4.470 -0.001 0.000 0.316 38 S C 0.857 175.467 174.600 0.015 0.000 1.089 38 S CA -0.684 57.598 58.200 0.137 0.000 1.101 38 S CB 0.686 63.924 63.200 0.062 0.000 0.995 38 S HN -0.105 nan 8.310 nan 0.000 0.468 39 L N 5.768 126.923 121.223 -0.114 0.000 2.131 39 L HA 0.030 4.369 4.340 -0.001 0.000 0.210 39 L C 1.887 178.593 176.870 -0.273 0.000 1.092 39 L CA 1.853 56.424 54.840 -0.449 0.000 0.759 39 L CB -0.720 41.155 42.059 -0.307 0.000 0.903 39 L HN 0.713 nan 8.230 nan 0.000 0.435 40 N N -0.002 118.619 118.700 -0.131 0.000 2.171 40 N HA -0.102 4.637 4.740 -0.001 0.000 0.184 40 N C 1.840 177.305 175.510 -0.076 0.000 1.021 40 N CA 1.404 54.402 53.050 -0.086 0.000 0.854 40 N CB -0.274 38.186 38.487 -0.044 0.000 0.994 40 N HN 0.495 nan 8.380 nan 0.000 0.426 41 A N 1.322 124.109 122.820 -0.056 0.000 1.940 41 A HA -0.060 4.259 4.320 -0.001 0.000 0.219 41 A C 2.386 179.938 177.584 -0.053 0.000 1.176 41 A CA 1.989 54.007 52.037 -0.033 0.000 0.631 41 A CB -0.715 18.286 19.000 0.001 0.000 0.814 41 A HN 0.336 nan 8.150 nan 0.000 0.446 42 A N -0.415 122.336 122.820 -0.116 0.000 1.930 42 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 42 A C 2.090 179.611 177.584 -0.105 0.000 1.175 42 A CA 1.792 53.751 52.037 -0.131 0.000 0.627 42 A CB -0.381 18.398 19.000 -0.368 0.000 0.815 42 A HN 0.539 nan 8.150 nan 0.000 0.443 43 K N -0.311 120.014 120.400 -0.126 0.000 2.148 43 K HA -0.087 4.232 4.320 -0.001 0.000 0.204 43 K C 2.382 178.956 176.600 -0.044 0.000 1.050 43 K CA 1.284 57.523 56.287 -0.079 0.000 0.942 43 K CB -0.129 32.324 32.500 -0.078 0.000 0.724 43 K HN 0.487 nan 8.250 nan 0.000 0.446 44 S N 0.804 116.480 115.700 -0.041 0.000 2.387 44 S HA -0.110 4.360 4.470 -0.001 0.000 0.226 44 S C 1.790 176.383 174.600 -0.010 0.000 1.026 44 S CA 0.940 59.127 58.200 -0.022 0.000 0.972 44 S CB -0.033 63.155 63.200 -0.020 0.000 0.814 44 S HN 0.162 nan 8.310 nan 0.000 0.477 45 E N 1.008 121.203 120.200 -0.007 0.000 2.106 45 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 45 E C 2.057 178.671 176.600 0.024 0.000 0.984 45 E CA 0.843 57.250 56.400 0.012 0.000 0.806 45 E CB -0.595 29.116 29.700 0.018 0.000 0.750 45 E HN 0.512 nan 8.360 nan 0.000 0.458 46 L N 1.734 122.966 121.223 0.014 0.000 2.046 46 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 46 L C 1.479 178.352 176.870 0.004 0.000 1.077 46 L CA 1.882 56.733 54.840 0.018 0.000 0.747 46 L CB -0.378 41.687 42.059 0.011 0.000 0.896 46 L HN -0.100 nan 8.230 nan 0.000 0.432 47 D N -0.392 120.007 120.400 -0.002 0.000 2.144 47 D HA -0.204 4.435 4.640 -0.001 0.000 0.200 47 D C 2.091 178.390 176.300 -0.002 0.000 0.978 47 D CA 1.282 55.280 54.000 -0.004 0.000 0.833 47 D CB -0.054 40.742 40.800 -0.007 0.000 0.961 47 D HN 0.440 nan 8.370 nan 0.000 0.470 48 K N 0.837 121.237 120.400 0.001 0.000 2.057 48 K HA -0.071 4.248 4.320 -0.001 0.000 0.207 48 K C 1.955 178.558 176.600 0.004 0.000 1.049 48 K CA 1.305 57.594 56.287 0.004 0.000 0.931 48 K CB -0.007 32.497 32.500 0.007 0.000 0.714 48 K HN 0.010 nan 8.250 nan 0.000 0.440 49 A N 0.958 123.781 122.820 0.006 0.000 1.930 49 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 49 A C 1.930 179.497 177.584 -0.027 0.000 1.175 49 A CA 1.071 53.103 52.037 -0.008 0.000 0.627 49 A CB -0.256 18.736 19.000 -0.014 0.000 0.815 49 A HN 0.320 nan 8.150 nan 0.000 0.443 50 I N -1.436 119.121 120.570 -0.022 0.000 3.228 50 I HA 0.117 4.286 4.170 -0.001 0.000 0.279 50 I C 1.718 177.829 176.117 -0.010 0.000 1.221 50 I CA 1.294 62.582 61.300 -0.019 0.000 1.458 50 I CB -1.366 36.626 38.000 -0.014 0.000 1.105 50 I HN 0.500 nan 8.210 nan 0.000 0.445 51 G N 3.083 111.879 108.800 -0.007 0.000 2.182 51 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.248 51 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.248 51 G C 0.331 175.229 174.900 -0.003 0.000 1.042 51 G CA 0.509 45.606 45.100 -0.004 0.000 0.775 51 G HN 0.624 nan 8.290 nan 0.000 0.501 52 R N -2.061 118.437 120.500 -0.004 0.000 2.712 52 R HA 0.466 4.806 4.340 -0.001 0.000 0.272 52 R C -1.185 175.113 176.300 -0.003 0.000 1.032 52 R CA -0.934 55.165 56.100 -0.003 0.000 0.874 52 R CB 0.186 30.485 30.300 -0.002 0.000 1.256 52 R HN 0.013 nan 8.270 nan 0.000 0.468 53 N N 0.805 119.503 118.700 -0.003 0.000 2.402 53 N HA 0.041 4.780 4.740 -0.001 0.000 0.259 53 N C 0.718 176.226 175.510 -0.003 0.000 1.167 53 N CA 0.404 53.451 53.050 -0.004 0.000 0.949 53 N CB 1.365 39.849 38.487 -0.004 0.000 1.212 53 N HN 0.672 nan 8.380 nan 0.000 0.493 54 T N 0.147 114.699 114.554 -0.004 0.000 3.009 54 T HA 0.024 4.373 4.350 -0.001 0.000 0.258 54 T C 0.953 175.653 174.700 -0.001 0.000 1.063 54 T CA 0.283 62.383 62.100 -0.001 0.000 1.139 54 T CB -0.116 68.753 68.868 0.001 0.000 0.890 54 T HN 0.539 nan 8.240 nan 0.000 0.471 55 N N 0.683 119.379 118.700 -0.006 0.000 2.776 55 N HA -0.143 4.596 4.740 -0.001 0.000 0.250 55 N C 0.903 176.409 175.510 -0.007 0.000 1.112 55 N CA 1.511 54.557 53.050 -0.008 0.000 0.733 55 N CB -1.564 36.921 38.487 -0.004 0.000 1.097 55 N HN 1.211 nan 8.380 nan 0.000 0.558 56 G N -2.772 106.024 108.800 -0.007 0.000 2.159 56 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.256 56 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.256 56 G C -0.103 174.810 174.900 0.022 0.000 0.977 56 G CA 0.409 45.508 45.100 -0.002 0.000 0.652 56 G HN 0.928 nan 8.290 nan 0.000 0.531 57 V N 1.592 121.519 119.914 0.021 0.000 2.709 57 V HA 0.810 4.930 4.120 -0.001 0.000 0.308 57 V C 0.445 176.555 176.094 0.026 0.000 1.062 57 V CA -0.391 61.927 62.300 0.030 0.000 0.901 57 V CB 1.965 33.801 31.823 0.023 0.000 1.003 57 V HN 0.744 nan 8.190 nan 0.000 0.425 58 I N 0.734 121.323 120.570 0.032 0.000 3.239 58 I HA 0.907 5.076 4.170 -0.001 0.000 0.314 58 I C 0.131 176.262 176.117 0.024 0.000 1.126 58 I CA -0.658 60.657 61.300 0.025 0.000 0.973 58 I CB 2.528 40.545 38.000 0.028 0.000 1.252 58 I HN 0.655 nan 8.210 nan 0.000 0.463 59 T N -1.468 113.098 114.554 0.019 0.000 2.912 59 T HA 0.341 4.690 4.350 -0.001 0.000 0.280 59 T C 0.754 175.467 174.700 0.022 0.000 0.989 59 T CA -0.542 61.568 62.100 0.017 0.000 0.995 59 T CB 1.866 70.742 68.868 0.012 0.000 1.077 59 T HN 0.875 nan 8.240 nan 0.000 0.531 60 K N 0.124 120.535 120.400 0.018 0.000 2.032 60 K HA -0.199 4.121 4.320 -0.001 0.000 0.209 60 K C 1.548 178.166 176.600 0.029 0.000 1.048 60 K CA 2.093 58.393 56.287 0.021 0.000 0.927 60 K CB -0.439 32.069 32.500 0.013 0.000 0.712 60 K HN 0.634 nan 8.250 nan 0.000 0.441 61 D N 0.494 120.907 120.400 0.023 0.000 2.123 61 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 61 D C 1.704 178.023 176.300 0.032 0.000 0.992 61 D CA 1.330 55.345 54.000 0.024 0.000 0.833 61 D CB -0.007 40.801 40.800 0.014 0.000 0.954 61 D HN 0.345 nan 8.370 nan 0.000 0.455 62 E N 0.021 120.236 120.200 0.026 0.000 2.077 62 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 62 E C 2.087 178.708 176.600 0.036 0.000 0.989 62 E CA 0.968 57.381 56.400 0.022 0.000 0.800 62 E CB -0.077 29.631 29.700 0.013 0.000 0.746 62 E HN 0.233 nan 8.360 nan 0.000 0.452 63 A N 1.290 124.140 122.820 0.050 0.000 1.902 63 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 63 A C 1.898 179.564 177.584 0.135 0.000 1.181 63 A CA 1.540 53.622 52.037 0.075 0.000 0.623 63 A CB -0.399 18.638 19.000 0.061 0.000 0.818 63 A HN 0.161 nan 8.150 nan 0.000 0.443 64 E N -0.768 119.512 120.200 0.133 0.000 2.204 64 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 64 E C 2.026 178.747 176.600 0.202 0.000 0.989 64 E CA 1.213 57.739 56.400 0.210 0.000 0.824 64 E CB -0.045 29.737 29.700 0.137 0.000 0.756 64 E HN 0.667 nan 8.360 nan 0.000 0.477 65 K N 0.827 121.299 120.400 0.120 0.000 2.062 65 K HA -0.067 4.252 4.320 -0.001 0.000 0.205 65 K C 2.005 178.668 176.600 0.105 0.000 1.051 65 K CA 0.656 56.996 56.287 0.087 0.000 0.941 65 K CB 0.067 32.592 32.500 0.040 0.000 0.719 65 K HN 0.057 nan 8.250 nan 0.000 0.440 66 L N 0.358 121.632 121.223 0.084 0.000 2.131 66 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 66 L C 2.350 179.377 176.870 0.261 0.000 1.092 66 L CA 0.865 55.729 54.840 0.039 0.000 0.759 66 L CB -0.470 41.511 42.059 -0.130 0.000 0.903 66 L HN 0.236 nan 8.230 nan 0.000 0.435 67 F N 1.592 121.638 119.950 0.161 0.000 2.075 67 F HA -0.206 4.321 4.527 -0.001 0.000 0.297 67 F C 2.442 178.436 175.800 0.323 0.000 1.113 67 F CA 1.468 59.637 58.000 0.281 0.000 1.218 67 F CB -0.565 38.593 39.000 0.263 0.000 0.984 67 F HN 0.105 nan 8.300 nan 0.000 0.472 68 N N 0.628 119.471 118.700 0.239 0.000 2.061 68 N HA -0.226 4.513 4.740 -0.001 0.000 0.193 68 N C 1.859 177.450 175.510 0.136 0.000 1.030 68 N CA 1.840 54.989 53.050 0.164 0.000 0.856 68 N CB -0.654 37.884 38.487 0.084 0.000 1.023 68 N HN 0.534 nan 8.380 nan 0.000 0.424 69 Q N 0.239 120.119 119.800 0.133 0.000 2.084 69 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 69 Q C 1.100 177.175 176.000 0.125 0.000 0.978 69 Q CA 1.101 56.968 55.803 0.106 0.000 0.844 69 Q CB -0.038 28.753 28.738 0.088 0.000 0.898 69 Q HN 0.363 nan 8.270 nan 0.000 0.426 70 D N -0.097 120.426 120.400 0.205 0.000 2.178 70 D HA -0.099 4.540 4.640 -0.001 0.000 0.202 70 D C 1.913 178.347 176.300 0.223 0.000 0.974 70 D CA 0.823 54.956 54.000 0.222 0.000 0.841 70 D CB 0.040 41.041 40.800 0.335 0.000 0.953 70 D HN 0.057 nan 8.370 nan 0.000 0.478 71 V N 0.855 120.855 119.914 0.143 0.000 2.488 71 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 71 V C 2.029 178.109 176.094 -0.024 0.000 1.046 71 V CA 1.364 63.645 62.300 -0.031 0.000 1.053 71 V CB -0.294 31.195 31.823 -0.556 0.000 0.679 71 V HN 0.043 nan 8.190 nan 0.000 0.458 72 D N 0.588 121.000 120.400 0.020 0.000 2.117 72 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 72 D C 2.140 178.445 176.300 0.009 0.000 0.987 72 D CA 1.512 55.526 54.000 0.023 0.000 0.829 72 D CB -0.070 40.759 40.800 0.048 0.000 0.961 72 D HN 0.359 nan 8.370 nan 0.000 0.460 73 A N 0.400 123.234 122.820 0.023 0.000 1.902 73 A HA 0.050 4.370 4.320 -0.001 0.000 0.217 73 A C 2.346 179.923 177.584 -0.013 0.000 1.181 73 A CA 2.105 54.145 52.037 0.005 0.000 0.623 73 A CB -0.976 18.031 19.000 0.012 0.000 0.818 73 A HN 0.297 nan 8.150 nan 0.000 0.443 74 A N -0.447 122.378 122.820 0.007 0.000 1.858 74 A HA -0.026 4.294 4.320 -0.001 0.000 0.216 74 A C 2.241 179.794 177.584 -0.052 0.000 1.190 74 A CA 1.860 53.899 52.037 0.002 0.000 0.617 74 A CB -1.081 17.972 19.000 0.089 0.000 0.827 74 A HN 0.398 nan 8.150 nan 0.000 0.443 75 V N 0.067 119.943 119.914 -0.064 0.000 2.255 75 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 75 V C 2.659 178.657 176.094 -0.160 0.000 1.051 75 V CA 2.419 64.636 62.300 -0.139 0.000 1.018 75 V CB -0.837 30.930 31.823 -0.093 0.000 0.641 75 V HN 0.529 nan 8.190 nan 0.000 0.445 76 R N -0.093 120.353 120.500 -0.091 0.000 2.115 76 R HA -0.079 4.261 4.340 -0.001 0.000 0.230 76 R C 2.429 178.678 176.300 -0.084 0.000 1.111 76 R CA 1.223 57.275 56.100 -0.081 0.000 0.976 76 R CB -0.701 29.573 30.300 -0.043 0.000 0.870 76 R HN 0.619 nan 8.270 nan 0.000 0.445 77 G N 1.212 109.966 108.800 -0.076 0.000 2.402 77 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.216 77 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.216 77 G C 1.435 176.281 174.900 -0.089 0.000 1.162 77 G CA 0.434 45.493 45.100 -0.068 0.000 0.777 77 G HN 0.146 nan 8.290 nan 0.000 0.539 78 I N 0.526 121.016 120.570 -0.133 0.000 2.151 78 I HA -0.193 3.977 4.170 -0.001 0.000 0.243 78 I C 2.645 178.659 176.117 -0.171 0.000 1.080 78 I CA 0.943 62.142 61.300 -0.169 0.000 1.339 78 I CB -0.175 37.629 38.000 -0.326 0.000 1.039 78 I HN 0.130 nan 8.210 nan 0.000 0.409 79 L N 0.127 121.223 121.223 -0.212 0.000 2.275 79 L HA -0.144 4.195 4.340 -0.001 0.000 0.215 79 L C 2.192 179.016 176.870 -0.076 0.000 1.119 79 L CA 1.096 55.846 54.840 -0.150 0.000 0.790 79 L CB -0.476 41.496 42.059 -0.144 0.000 0.919 79 L HN 0.257 nan 8.230 nan 0.000 0.443 80 R N -0.852 119.607 120.500 -0.067 0.000 2.334 80 R HA 0.100 4.440 4.340 -0.001 0.000 0.216 80 R C 0.534 176.815 176.300 -0.030 0.000 0.905 80 R CA -0.157 55.919 56.100 -0.040 0.000 1.064 80 R CB -0.188 30.091 30.300 -0.034 0.000 1.046 80 R HN 0.170 nan 8.270 nan 0.000 0.508 81 N N 1.288 119.967 118.700 -0.035 0.000 2.419 81 N HA 0.126 4.866 4.740 -0.001 0.000 0.264 81 N C 0.516 176.021 175.510 -0.009 0.000 1.031 81 N CA 0.042 53.079 53.050 -0.021 0.000 0.951 81 N CB 1.715 40.187 38.487 -0.024 0.000 1.101 81 N HN 0.073 nan 8.380 nan 0.000 0.488 82 A N 4.203 127.021 122.820 -0.003 0.000 2.070 82 A HA -0.122 4.198 4.320 -0.001 0.000 0.220 82 A C 1.836 179.426 177.584 0.010 0.000 1.159 82 A CA 1.392 53.432 52.037 0.004 0.000 0.656 82 A CB 0.016 19.018 19.000 0.003 0.000 0.800 82 A HN 0.704 nan 8.150 nan 0.000 0.453 83 K N -0.761 119.645 120.400 0.010 0.000 2.211 83 K HA 0.294 4.613 4.320 -0.001 0.000 0.201 83 K C 1.594 178.210 176.600 0.026 0.000 1.052 83 K CA 0.518 56.815 56.287 0.017 0.000 0.973 83 K CB -0.075 32.435 32.500 0.018 0.000 0.766 83 K HN 0.457 nan 8.250 nan 0.000 0.466 84 L N 0.224 121.460 121.223 0.022 0.000 2.202 84 L HA 0.055 4.395 4.340 -0.001 0.000 0.205 84 L C 2.283 179.193 176.870 0.067 0.000 1.083 84 L CA 0.637 55.499 54.840 0.038 0.000 0.790 84 L CB -0.250 41.816 42.059 0.011 0.000 0.942 84 L HN 0.079 nan 8.230 nan 0.000 0.452 85 K N 0.701 121.124 120.400 0.038 0.000 2.059 85 K HA -0.199 4.120 4.320 -0.001 0.000 0.212 85 K C -0.588 176.083 176.600 0.119 0.000 1.050 85 K CA 1.883 58.207 56.287 0.061 0.000 0.927 85 K CB -0.716 31.799 32.500 0.025 0.000 0.714 85 K HN 0.186 nan 8.250 nan 0.000 0.447 86 P HA -0.084 nan 4.420 nan 0.000 0.219 86 P C 1.411 178.766 177.300 0.091 0.000 1.150 86 P CA 0.881 64.026 63.100 0.076 0.000 0.814 86 P CB 0.047 31.775 31.700 0.046 0.000 0.787 87 V N -0.983 118.992 119.914 0.101 0.000 2.307 87 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 87 V C 2.450 178.636 176.094 0.153 0.000 1.045 87 V CA 1.663 64.028 62.300 0.108 0.000 1.024 87 V CB -1.573 30.305 31.823 0.091 0.000 0.651 87 V HN -0.007 nan 8.190 nan 0.000 0.449 88 Y N 1.502 121.834 120.300 0.053 0.000 2.165 88 Y HA -0.275 4.273 4.550 -0.003 0.000 0.286 88 Y C 2.374 178.304 175.900 0.050 0.000 1.155 88 Y CA 2.135 60.268 58.100 0.055 0.000 1.164 88 Y CB -0.296 38.187 38.460 0.038 0.000 0.978 88 Y HN 0.294 nan 8.280 nan 0.000 0.513 89 D N -0.864 119.661 120.400 0.207 0.000 2.178 89 D HA -0.161 4.478 4.640 -0.001 0.000 0.201 89 D C 2.382 178.702 176.300 0.032 0.000 0.980 89 D CA 1.559 55.625 54.000 0.111 0.000 0.842 89 D CB -0.398 40.473 40.800 0.118 0.000 0.948 89 D HN 0.488 nan 8.370 nan 0.000 0.472 90 S N -0.654 115.073 115.700 0.045 0.000 2.489 90 S HA 0.014 4.483 4.470 -0.001 0.000 0.228 90 S C 1.021 175.652 174.600 0.052 0.000 0.995 90 S CA -0.076 58.151 58.200 0.045 0.000 0.934 90 S CB -0.144 63.090 63.200 0.056 0.000 0.771 90 S HN 0.086 nan 8.310 nan 0.000 0.522 91 L N 2.790 124.016 121.223 0.006 0.000 2.439 91 L HA 0.393 4.733 4.340 -0.001 0.000 0.259 91 L C 0.616 177.440 176.870 -0.077 0.000 1.129 91 L CA -0.980 53.865 54.840 0.008 0.000 0.803 91 L CB 0.435 42.477 42.059 -0.028 0.000 1.161 91 L HN 0.359 nan 8.230 nan 0.000 0.462 92 D N 0.764 121.119 120.400 -0.074 0.000 2.398 92 D HA 0.108 4.747 4.640 -0.001 0.000 0.247 92 D C 0.758 176.953 176.300 -0.175 0.000 1.227 92 D CA -0.137 53.796 54.000 -0.111 0.000 0.980 92 D CB 1.342 42.074 40.800 -0.114 0.000 1.106 92 D HN 0.561 nan 8.370 nan 0.000 0.493 93 A N 0.496 123.229 122.820 -0.146 0.000 1.902 93 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 93 A C 2.395 179.861 177.584 -0.197 0.000 1.181 93 A CA 1.654 53.611 52.037 -0.134 0.000 0.623 93 A CB -0.939 18.035 19.000 -0.043 0.000 0.818 93 A HN 0.436 nan 8.150 nan 0.000 0.443 94 V N 0.010 119.733 119.914 -0.318 0.000 2.295 94 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 94 V C 2.598 178.335 176.094 -0.594 0.000 1.049 94 V CA 2.226 64.141 62.300 -0.643 0.000 1.024 94 V CB -0.862 30.457 31.823 -0.840 0.000 0.648 94 V HN 0.522 nan 8.190 nan 0.000 0.447 95 R N -0.305 119.930 120.500 -0.442 0.000 2.120 95 R HA -0.096 4.244 4.340 -0.001 0.000 0.234 95 R C 2.531 178.686 176.300 -0.242 0.000 1.123 95 R CA 1.160 57.046 56.100 -0.356 0.000 0.975 95 R CB -0.336 29.841 30.300 -0.205 0.000 0.866 95 R HN 0.481 nan 8.270 nan 0.000 0.446 96 R N 0.403 120.760 120.500 -0.238 0.000 2.091 96 R HA -0.103 4.236 4.340 -0.001 0.000 0.238 96 R C 2.345 178.605 176.300 -0.067 0.000 1.136 96 R CA 1.429 57.394 56.100 -0.225 0.000 0.959 96 R CB -0.367 29.657 30.300 -0.460 0.000 0.856 96 R HN 0.203 nan 8.270 nan 0.000 0.437 97 A N 1.149 123.893 122.820 -0.127 0.000 1.908 97 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 97 A C 2.352 179.853 177.584 -0.139 0.000 1.181 97 A CA 1.790 53.791 52.037 -0.060 0.000 0.627 97 A CB -0.637 18.395 19.000 0.054 0.000 0.818 97 A HN 0.421 nan 8.150 nan 0.000 0.445 98 A N -0.781 121.832 122.820 -0.345 0.000 1.933 98 A HA -0.006 4.313 4.320 -0.001 0.000 0.218 98 A C 2.110 179.545 177.584 -0.248 0.000 1.175 98 A CA 1.690 53.413 52.037 -0.523 0.000 0.628 98 A CB -0.517 17.614 19.000 -1.449 0.000 0.814 98 A HN 0.634 nan 8.150 nan 0.000 0.444 99 L N -0.084 121.135 121.223 -0.006 0.000 2.109 99 L HA -0.021 4.319 4.340 -0.001 0.000 0.207 99 L C 2.159 179.102 176.870 0.122 0.000 1.086 99 L CA 1.484 56.467 54.840 0.239 0.000 0.760 99 L CB -0.400 41.856 42.059 0.329 0.000 0.910 99 L HN 0.430 nan 8.230 nan 0.000 0.437 100 I N -0.288 120.344 120.570 0.104 0.000 2.226 100 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 100 I C 2.356 178.511 176.117 0.063 0.000 1.100 100 I CA 1.358 62.703 61.300 0.075 0.000 1.374 100 I CB -0.620 37.410 38.000 0.050 0.000 1.057 100 I HN 0.428 nan 8.210 nan 0.000 0.413 101 N N 1.424 120.139 118.700 0.025 0.000 2.120 101 N HA -0.180 4.560 4.740 -0.001 0.000 0.188 101 N C 1.957 177.534 175.510 0.112 0.000 1.024 101 N CA 1.705 54.787 53.050 0.053 0.000 0.852 101 N CB -0.077 38.430 38.487 0.034 0.000 1.003 101 N HN 0.286 nan 8.380 nan 0.000 0.424 102 M N -0.083 119.538 119.600 0.034 0.000 2.117 102 M HA -0.122 4.357 4.480 -0.001 0.000 0.262 102 M C 2.200 178.457 176.300 -0.071 0.000 1.065 102 M CA 1.041 56.279 55.300 -0.104 0.000 1.114 102 M CB -0.125 32.278 32.600 -0.329 0.000 1.361 102 M HN -0.063 nan 8.290 nan 0.000 0.408 103 V N -0.231 119.677 119.914 -0.010 0.000 2.407 103 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 103 V C 2.081 178.216 176.094 0.069 0.000 1.055 103 V CA 1.741 64.040 62.300 -0.001 0.000 1.049 103 V CB -0.735 31.090 31.823 0.003 0.000 0.662 103 V HN 0.387 nan 8.190 nan 0.000 0.455 104 F N 0.607 120.545 119.950 -0.019 0.000 2.171 104 F HA -0.218 4.308 4.527 -0.002 0.000 0.300 104 F C 2.536 178.357 175.800 0.035 0.000 1.090 104 F CA 2.303 60.314 58.000 0.019 0.000 1.293 104 F CB -0.107 38.922 39.000 0.049 0.000 1.013 104 F HN 0.139 nan 8.300 nan 0.000 0.486 105 Q N 0.129 120.111 119.800 0.303 0.000 2.049 105 Q HA -0.163 4.176 4.340 -0.001 0.000 0.198 105 Q C 1.996 178.048 176.000 0.086 0.000 0.971 105 Q CA 1.928 57.866 55.803 0.225 0.000 0.833 105 Q CB -0.079 28.820 28.738 0.268 0.000 0.896 105 Q HN 0.624 nan 8.270 nan 0.000 0.434 106 M N -2.491 117.117 119.600 0.013 0.000 2.308 106 M HA 0.405 4.884 4.480 -0.001 0.000 0.269 106 M C 0.470 176.751 176.300 -0.031 0.000 1.040 106 M CA 0.543 55.834 55.300 -0.016 0.000 1.024 106 M CB 1.302 33.866 32.600 -0.061 0.000 1.465 106 M HN 0.092 nan 8.290 nan 0.000 0.517 107 G N 2.833 111.605 108.800 -0.048 0.000 2.716 107 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.686 107 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.686 107 G C 0.037 174.910 174.900 -0.044 0.000 1.337 107 G CA 0.077 45.146 45.100 -0.052 0.000 0.829 107 G HN 0.749 nan 8.290 nan 0.000 0.599 108 E N -0.292 119.884 120.200 -0.040 0.000 2.204 108 E HA -0.105 4.244 4.350 -0.001 0.000 0.194 108 E C 2.051 178.641 176.600 -0.018 0.000 0.989 108 E CA 1.817 58.197 56.400 -0.034 0.000 0.824 108 E CB -0.232 29.447 29.700 -0.035 0.000 0.756 108 E HN 0.517 nan 8.360 nan 0.000 0.477 109 T N 0.586 115.133 114.554 -0.012 0.000 2.737 109 T HA -0.057 4.292 4.350 -0.001 0.000 0.265 109 T C 1.823 176.542 174.700 0.031 0.000 1.038 109 T CA 1.335 63.439 62.100 0.006 0.000 1.144 109 T CB -0.609 68.261 68.868 0.003 0.000 0.866 109 T HN 0.473 nan 8.240 nan 0.000 0.434 110 G N 1.264 110.082 108.800 0.030 0.000 2.446 110 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 110 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 110 G C 1.703 176.673 174.900 0.116 0.000 1.168 110 G CA 1.081 46.228 45.100 0.079 0.000 0.771 110 G HN 0.439 nan 8.290 nan 0.000 0.551 111 V N 1.668 121.571 119.914 -0.019 0.000 2.343 111 V HA -0.115 4.004 4.120 -0.001 0.000 0.247 111 V C 3.318 179.443 176.094 0.051 0.000 1.051 111 V CA 1.857 64.095 62.300 -0.103 0.000 1.036 111 V CB -0.980 30.730 31.823 -0.189 0.000 0.654 111 V HN 0.472 nan 8.190 nan 0.000 0.451 112 A N 0.673 123.521 122.820 0.046 0.000 2.076 112 A HA -0.107 4.212 4.320 -0.001 0.000 0.220 112 A C 2.231 179.870 177.584 0.092 0.000 1.160 112 A CA 1.730 53.800 52.037 0.055 0.000 0.653 112 A CB -0.915 18.102 19.000 0.028 0.000 0.801 112 A HN 0.580 nan 8.150 nan 0.000 0.455 113 G N -2.252 106.634 108.800 0.144 0.000 2.813 113 G HA2 0.153 4.113 3.960 -0.001 0.000 0.209 113 G HA3 0.153 4.113 3.960 -0.001 0.000 0.209 113 G C 0.360 175.322 174.900 0.103 0.000 1.150 113 G CA -0.066 45.103 45.100 0.115 0.000 0.785 113 G HN 0.367 nan 8.290 nan 0.000 0.535 114 F N 2.244 122.175 119.950 -0.032 0.000 2.913 114 F HA 0.219 4.744 4.527 -0.002 0.000 0.306 114 F C 2.039 177.818 175.800 -0.036 0.000 1.205 114 F CA -0.450 57.529 58.000 -0.035 0.000 1.359 114 F CB -0.526 38.436 39.000 -0.063 0.000 1.260 114 F HN -0.059 nan 8.300 nan 0.000 0.545 115 T N -0.585 114.008 114.554 0.066 0.000 2.624 115 T HA -0.273 4.076 4.350 -0.001 0.000 0.268 115 T C 2.028 176.740 174.700 0.019 0.000 1.041 115 T CA 1.915 64.034 62.100 0.033 0.000 1.159 115 T CB -0.089 68.782 68.868 0.005 0.000 0.863 115 T HN 0.350 nan 8.240 nan 0.000 0.434 116 N N 0.961 119.662 118.700 0.002 0.000 2.142 116 N HA -0.017 4.723 4.740 -0.001 0.000 0.186 116 N C 2.209 177.722 175.510 0.005 0.000 1.023 116 N CA 1.066 54.112 53.050 -0.007 0.000 0.852 116 N CB -0.515 37.957 38.487 -0.024 0.000 0.998 116 N HN 0.305 nan 8.380 nan 0.000 0.424 117 S N 1.503 117.228 115.700 0.041 0.000 2.382 117 S HA 0.040 4.509 4.470 -0.001 0.000 0.228 117 S C 2.186 176.775 174.600 -0.018 0.000 1.027 117 S CA 0.539 58.760 58.200 0.034 0.000 0.991 117 S CB -0.247 63.030 63.200 0.128 0.000 0.823 117 S HN 0.236 nan 8.310 nan 0.000 0.469 118 L N 1.225 122.453 121.223 0.008 0.000 2.042 118 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 118 L C 2.828 179.685 176.870 -0.021 0.000 1.076 118 L CA 1.333 56.166 54.840 -0.012 0.000 0.749 118 L CB -0.776 41.295 42.059 0.020 0.000 0.893 118 L HN 0.332 nan 8.230 nan 0.000 0.432 119 A N -0.395 122.414 122.820 -0.019 0.000 1.933 119 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 119 A C 2.284 179.831 177.584 -0.062 0.000 1.175 119 A CA 1.724 53.742 52.037 -0.033 0.000 0.628 119 A CB -0.443 18.540 19.000 -0.028 0.000 0.814 119 A HN 0.345 nan 8.150 nan 0.000 0.444 120 M N -0.773 118.788 119.600 -0.066 0.000 2.200 120 M HA -0.012 4.468 4.480 -0.001 0.000 0.265 120 M C 2.016 178.229 176.300 -0.146 0.000 1.066 120 M CA 1.086 56.325 55.300 -0.101 0.000 1.127 120 M CB -0.344 32.213 32.600 -0.072 0.000 1.379 120 M HN 0.363 nan 8.290 nan 0.000 0.420 121 L N -0.485 120.685 121.223 -0.089 0.000 2.046 121 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 121 L C 2.598 179.429 176.870 -0.065 0.000 1.077 121 L CA 1.432 56.257 54.840 -0.024 0.000 0.747 121 L CB -0.633 41.414 42.059 -0.021 0.000 0.896 121 L HN 0.385 nan 8.230 nan 0.000 0.432 122 Q N -0.082 119.687 119.800 -0.053 0.000 2.124 122 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 122 Q C 1.994 177.927 176.000 -0.112 0.000 0.977 122 Q CA 1.628 57.406 55.803 -0.041 0.000 0.850 122 Q CB -0.033 28.691 28.738 -0.022 0.000 0.901 122 Q HN 0.525 nan 8.270 nan 0.000 0.429 123 A N 0.160 122.878 122.820 -0.169 0.000 2.238 123 A HA 0.028 4.347 4.320 -0.001 0.000 0.208 123 A C 0.126 177.492 177.584 -0.363 0.000 1.177 123 A CA 0.458 52.372 52.037 -0.205 0.000 0.804 123 A CB -0.025 18.875 19.000 -0.166 0.000 0.823 123 A HN 0.424 nan 8.150 nan 0.000 0.482 124 K N -0.918 119.099 120.400 -0.639 0.000 3.167 124 K HA -0.163 4.156 4.320 -0.001 0.000 0.272 124 K C -0.582 175.209 176.600 -1.348 0.000 1.137 124 K CA 0.804 56.243 56.287 -1.413 0.000 0.800 124 K CB -1.489 30.487 32.500 -0.874 0.000 1.253 124 K HN 0.590 nan 8.250 nan 0.000 0.497 125 R N 0.406 120.416 120.500 -0.816 0.000 3.070 125 R HA 0.118 4.457 4.340 -0.001 0.000 0.252 125 R C 0.694 176.843 176.300 -0.251 0.000 1.370 125 R CA -0.389 55.443 56.100 -0.448 0.000 1.482 125 R CB -0.097 30.058 30.300 -0.241 0.000 1.220 125 R HN 0.279 nan 8.270 nan 0.000 0.622 126 W N 0.897 122.198 121.300 0.001 0.000 2.333 126 W HA -0.205 4.455 4.660 0.000 0.000 0.316 126 W C 1.241 177.772 176.519 0.021 0.000 1.215 126 W CA 0.523 57.878 57.345 0.017 0.000 1.278 126 W CB -0.088 29.392 29.460 0.033 0.000 1.154 126 W HN 0.381 nan 8.180 nan 0.000 0.486 127 D N 0.194 120.726 120.400 0.220 0.000 2.117 127 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 127 D C 1.784 178.131 176.300 0.079 0.000 0.987 127 D CA 1.599 55.677 54.000 0.129 0.000 0.829 127 D CB -0.520 40.335 40.800 0.092 0.000 0.961 127 D HN 0.270 nan 8.370 nan 0.000 0.460 128 E N 0.337 120.562 120.200 0.041 0.000 2.072 128 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 128 E C 2.097 178.712 176.600 0.024 0.000 0.985 128 E CA 1.017 57.425 56.400 0.013 0.000 0.801 128 E CB -0.084 29.603 29.700 -0.021 0.000 0.750 128 E HN 0.223 nan 8.360 nan 0.000 0.452 129 A N 1.381 124.224 122.820 0.039 0.000 1.902 129 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 129 A C 2.384 180.011 177.584 0.073 0.000 1.181 129 A CA 1.696 53.756 52.037 0.039 0.000 0.623 129 A CB -0.702 18.320 19.000 0.037 0.000 0.818 129 A HN 0.300 nan 8.150 nan 0.000 0.443 130 A N -0.667 122.221 122.820 0.113 0.000 1.933 130 A HA -0.004 4.316 4.320 -0.001 0.000 0.218 130 A C 2.243 179.866 177.584 0.066 0.000 1.175 130 A CA 1.781 53.894 52.037 0.128 0.000 0.628 130 A CB -0.882 18.203 19.000 0.143 0.000 0.814 130 A HN 0.370 nan 8.150 nan 0.000 0.444 131 V N 1.004 120.940 119.914 0.037 0.000 2.295 131 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 131 V C 2.518 178.604 176.094 -0.015 0.000 1.049 131 V CA 2.163 64.458 62.300 -0.008 0.000 1.024 131 V CB -0.840 30.980 31.823 -0.005 0.000 0.648 131 V HN 0.754 nan 8.190 nan 0.000 0.447 132 N N 0.121 118.830 118.700 0.015 0.000 2.142 132 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 132 N C 1.903 177.461 175.510 0.079 0.000 1.023 132 N CA 1.326 54.389 53.050 0.022 0.000 0.852 132 N CB -0.077 38.423 38.487 0.021 0.000 0.998 132 N HN 0.421 nan 8.380 nan 0.000 0.424 133 L N 0.834 122.148 121.223 0.151 0.000 2.127 133 L HA -0.134 4.205 4.340 -0.001 0.000 0.211 133 L C 2.443 179.505 176.870 0.321 0.000 1.089 133 L CA 1.167 56.218 54.840 0.351 0.000 0.757 133 L CB -0.342 41.970 42.059 0.422 0.000 0.899 133 L HN 0.190 nan 8.230 nan 0.000 0.434 134 A N -0.419 122.400 122.820 -0.001 0.000 2.119 134 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 134 A C 1.237 178.640 177.584 -0.302 0.000 1.153 134 A CA 0.636 52.393 52.037 -0.466 0.000 0.692 134 A CB -0.206 18.300 19.000 -0.824 0.000 0.799 134 A HN 0.274 nan 8.150 nan 0.000 0.458 135 K N 1.730 122.083 120.400 -0.078 0.000 2.333 135 K HA 0.283 4.602 4.320 -0.001 0.000 0.241 135 K C -0.613 176.006 176.600 0.032 0.000 1.193 135 K CA 0.185 56.456 56.287 -0.028 0.000 1.142 135 K CB 0.029 32.506 32.500 -0.038 0.000 1.731 135 K HN 0.451 nan 8.250 nan 0.000 0.344 136 S N -1.006 114.776 115.700 0.136 0.000 2.550 136 S HA 0.297 4.766 4.470 -0.001 0.000 0.270 136 S C 0.505 175.268 174.600 0.272 0.000 1.145 136 S CA -1.175 57.144 58.200 0.199 0.000 0.852 136 S CB 2.006 65.470 63.200 0.440 0.000 1.119 136 S HN 0.486 nan 8.310 nan 0.000 0.465 137 R N -0.051 120.590 120.500 0.234 0.000 2.096 137 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 137 R C 1.851 178.336 176.300 0.309 0.000 1.127 137 R CA 1.943 58.176 56.100 0.222 0.000 0.968 137 R CB -0.481 29.930 30.300 0.184 0.000 0.861 137 R HN 0.800 nan 8.270 nan 0.000 0.440 138 W N 0.720 122.165 121.300 0.242 0.000 2.302 138 W HA -0.334 4.326 4.660 0.000 0.000 0.320 138 W C 1.867 178.525 176.519 0.231 0.000 1.241 138 W CA 2.109 59.606 57.345 0.254 0.000 1.264 138 W CB -0.965 28.712 29.460 0.362 0.000 1.154 138 W HN 0.232 nan 8.180 nan 0.000 0.483 139 Y N 1.295 121.598 120.300 0.006 0.000 2.242 139 Y HA -0.172 4.377 4.550 -0.001 0.000 0.291 139 Y C 2.164 177.976 175.900 -0.147 0.000 1.137 139 Y CA 2.621 60.558 58.100 -0.272 0.000 1.181 139 Y CB -0.889 37.514 38.460 -0.095 0.000 0.989 139 Y HN 0.016 nan 8.280 nan 0.000 0.527 140 N N -0.627 118.133 118.700 0.101 0.000 2.244 140 N HA -0.162 4.577 4.740 -0.001 0.000 0.183 140 N C 1.627 177.092 175.510 -0.075 0.000 1.016 140 N CA 1.239 54.295 53.050 0.010 0.000 0.866 140 N CB -0.018 38.534 38.487 0.108 0.000 0.980 140 N HN 0.348 nan 8.380 nan 0.000 0.430 141 Q N -0.516 119.260 119.800 -0.040 0.000 2.163 141 Q HA 0.053 4.392 4.340 -0.001 0.000 0.198 141 Q C 0.521 176.464 176.000 -0.095 0.000 0.954 141 Q CA 1.068 56.849 55.803 -0.037 0.000 0.851 141 Q CB -0.013 28.746 28.738 0.036 0.000 0.928 141 Q HN 0.414 nan 8.270 nan 0.000 0.459 142 T N -1.686 112.764 114.554 -0.173 0.000 3.466 142 T HA 0.293 4.642 4.350 -0.001 0.000 0.297 142 T C -2.292 172.175 174.700 -0.390 0.000 1.640 142 T CA -1.576 60.401 62.100 -0.204 0.000 1.631 142 T CB 1.286 70.099 68.868 -0.093 0.000 0.928 142 T HN -0.098 nan 8.240 nan 0.000 0.688 143 P HA -0.079 nan 4.420 nan 0.000 0.217 143 P C 1.207 178.228 177.300 -0.464 0.000 1.150 143 P CA 1.036 63.728 63.100 -0.680 0.000 0.832 143 P CB 0.224 31.550 31.700 -0.623 0.000 0.787 144 N N -0.221 118.308 118.700 -0.285 0.000 2.142 144 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 144 N C 2.011 177.414 175.510 -0.177 0.000 1.023 144 N CA 0.862 53.792 53.050 -0.199 0.000 0.852 144 N CB -0.690 37.713 38.487 -0.140 0.000 0.998 144 N HN 0.184 nan 8.380 nan 0.000 0.424 145 R N 0.865 121.271 120.500 -0.157 0.000 2.066 145 R HA 0.021 4.361 4.340 -0.001 0.000 0.232 145 R C 2.027 178.265 176.300 -0.102 0.000 1.131 145 R CA 1.273 57.332 56.100 -0.069 0.000 0.955 145 R CB -0.214 30.097 30.300 0.020 0.000 0.851 145 R HN 0.145 nan 8.270 nan 0.000 0.432 146 A N 1.563 124.158 122.820 -0.375 0.000 1.883 146 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 146 A C 2.004 179.468 177.584 -0.200 0.000 1.186 146 A CA 1.831 53.465 52.037 -0.673 0.000 0.624 146 A CB -0.416 17.810 19.000 -1.290 0.000 0.822 146 A HN 0.375 nan 8.150 nan 0.000 0.444 147 K N -0.687 119.630 120.400 -0.137 0.000 2.103 147 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 147 K C 2.288 178.889 176.600 0.002 0.000 1.048 147 K CA 1.522 57.812 56.287 0.005 0.000 0.930 147 K CB -0.207 32.276 32.500 -0.028 0.000 0.716 147 K HN 0.436 nan 8.250 nan 0.000 0.444 148 R N 0.428 120.890 120.500 -0.063 0.000 2.075 148 R HA -0.081 4.258 4.340 -0.001 0.000 0.232 148 R C 2.339 178.695 176.300 0.094 0.000 1.126 148 R CA 1.192 57.224 56.100 -0.114 0.000 0.963 148 R CB -0.394 29.654 30.300 -0.419 0.000 0.858 148 R HN 0.008 nan 8.270 nan 0.000 0.435 149 V N 1.349 121.388 119.914 0.209 0.000 2.358 149 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 149 V C 2.243 178.488 176.094 0.252 0.000 1.047 149 V CA 1.548 64.002 62.300 0.258 0.000 1.035 149 V CB -0.348 31.742 31.823 0.446 0.000 0.658 149 V HN 0.253 nan 8.190 nan 0.000 0.452 150 I N 0.096 120.889 120.570 0.372 0.000 2.208 150 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 150 I C 2.506 178.777 176.117 0.258 0.000 1.097 150 I CA 1.862 63.409 61.300 0.411 0.000 1.363 150 I CB -0.584 37.614 38.000 0.329 0.000 1.051 150 I HN 0.294 nan 8.210 nan 0.000 0.413 151 T N -0.175 114.465 114.554 0.143 0.000 2.867 151 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 151 T C 1.881 176.597 174.700 0.026 0.000 1.057 151 T CA 1.808 63.953 62.100 0.075 0.000 1.136 151 T CB -0.247 68.644 68.868 0.038 0.000 0.874 151 T HN 0.386 nan 8.240 nan 0.000 0.466 152 T N 1.598 116.155 114.554 0.005 0.000 2.737 152 T HA -0.015 4.334 4.350 -0.001 0.000 0.265 152 T C 1.534 176.098 174.700 -0.226 0.000 1.038 152 T CA 0.980 62.988 62.100 -0.153 0.000 1.144 152 T CB -0.426 68.324 68.868 -0.197 0.000 0.866 152 T HN 0.267 nan 8.240 nan 0.000 0.434 153 F N 1.300 121.197 119.950 -0.088 0.000 2.146 153 F HA 0.098 4.625 4.527 -0.000 0.000 0.298 153 F C 2.589 178.262 175.800 -0.212 0.000 1.096 153 F CA 0.628 58.542 58.000 -0.143 0.000 1.275 153 F CB -0.454 38.569 39.000 0.038 0.000 1.008 153 F HN -0.031 nan 8.300 nan 0.000 0.480 154 R N -0.117 120.467 120.500 0.140 0.000 2.083 154 R HA -0.174 4.165 4.340 -0.001 0.000 0.237 154 R C 2.259 178.499 176.300 -0.099 0.000 1.137 154 R CA 2.249 58.402 56.100 0.088 0.000 0.951 154 R CB -0.510 29.862 30.300 0.121 0.000 0.851 154 R HN 0.431 nan 8.270 nan 0.000 0.434 155 T N -4.415 110.057 114.554 -0.137 0.000 3.044 155 T HA 0.157 4.506 4.350 -0.001 0.000 0.255 155 T C 1.335 175.859 174.700 -0.292 0.000 1.073 155 T CA 0.712 62.708 62.100 -0.173 0.000 1.125 155 T CB 0.552 69.365 68.868 -0.092 0.000 0.908 155 T HN 0.427 nan 8.240 nan 0.000 0.480 156 G N 1.598 110.164 108.800 -0.390 0.000 2.143 156 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.248 156 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.248 156 G C 0.254 174.925 174.900 -0.382 0.000 0.991 156 G CA 0.798 45.636 45.100 -0.437 0.000 0.689 156 G HN 1.266 nan 8.290 nan 0.000 0.522 157 T N -4.621 109.741 114.554 -0.321 0.000 2.888 157 T HA 0.581 4.931 4.350 -0.001 0.000 0.288 157 T C 0.376 174.927 174.700 -0.249 0.000 1.063 157 T CA -0.466 61.474 62.100 -0.267 0.000 1.010 157 T CB 1.320 70.138 68.868 -0.084 0.000 1.214 157 T HN 0.288 nan 8.240 nan 0.000 0.533 158 W N 0.286 121.585 121.300 -0.002 0.000 3.388 158 W HA 0.234 4.893 4.660 -0.000 0.000 0.324 158 W C 0.848 177.428 176.519 0.102 0.000 1.250 158 W CA -0.580 56.800 57.345 0.057 0.000 1.809 158 W CB 0.044 29.516 29.460 0.020 0.000 1.083 158 W HN 0.722 nan 8.180 nan 0.000 0.685 159 D N 0.818 121.349 120.400 0.218 0.000 2.190 159 D HA -0.216 4.423 4.640 -0.001 0.000 0.200 159 D C 2.185 178.556 176.300 0.118 0.000 0.992 159 D CA 1.618 55.705 54.000 0.145 0.000 0.854 159 D CB -0.507 40.336 40.800 0.071 0.000 0.936 159 D HN 0.209 nan 8.370 nan 0.000 0.462 160 A N -0.575 122.312 122.820 0.111 0.000 2.168 160 A HA -0.119 4.201 4.320 -0.001 0.000 0.215 160 A C 1.177 178.650 177.584 -0.186 0.000 1.152 160 A CA 0.666 52.666 52.037 -0.062 0.000 0.716 160 A CB -0.492 18.427 19.000 -0.134 0.000 0.794 160 A HN 0.266 nan 8.150 nan 0.000 0.465 161 Y N -0.244 120.117 120.300 0.102 0.000 2.467 161 Y HA 0.248 4.797 4.550 -0.001 0.000 0.250 161 Y C 0.934 176.856 175.900 0.037 0.000 1.155 161 Y CA -0.116 58.029 58.100 0.075 0.000 1.249 161 Y CB 0.280 38.802 38.460 0.103 0.000 1.146 161 Y HN 0.134 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.484 120.400 0.141 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.336 56.287 0.082 0.000 0.838 162 K CB 0.000 32.551 32.500 0.085 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543