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 1l28_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKGVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.813 176.300 -0.812 0.000 1.140 1 M CA 0.000 54.784 55.300 -0.859 0.000 0.988 1 M CB 0.000 31.635 32.600 -1.608 0.000 1.302 2 N N 1.838 120.171 118.700 -0.612 0.000 2.853 2 N HA 0.476 5.215 4.740 -0.001 0.000 0.258 2 N C -0.112 175.263 175.510 -0.225 0.000 1.444 2 N CA -0.829 52.059 53.050 -0.269 0.000 0.837 2 N CB 0.453 38.904 38.487 -0.060 0.000 1.489 2 N HN 0.623 nan 8.380 nan 0.000 0.529 3 I N -0.258 120.258 120.570 -0.089 0.000 2.194 3 I HA -0.078 4.091 4.170 -0.001 0.000 0.246 3 I C 1.166 177.098 176.117 -0.309 0.000 1.093 3 I CA 1.458 62.635 61.300 -0.206 0.000 1.355 3 I CB -0.556 37.272 38.000 -0.287 0.000 1.046 3 I HN 0.612 nan 8.210 nan 0.000 0.413 4 F N 0.807 120.663 119.950 -0.156 0.000 2.113 4 F HA -0.168 4.358 4.527 -0.001 0.000 0.297 4 F C 2.510 178.333 175.800 0.039 0.000 1.103 4 F CA 1.799 59.734 58.000 -0.107 0.000 1.248 4 F CB -0.743 38.161 39.000 -0.161 0.000 0.999 4 F HN 0.103 nan 8.300 nan 0.000 0.475 5 E N -0.150 120.102 120.200 0.087 0.000 2.072 5 E HA -0.247 4.102 4.350 -0.001 0.000 0.191 5 E C 2.220 178.764 176.600 -0.093 0.000 0.985 5 E CA 1.227 57.617 56.400 -0.017 0.000 0.801 5 E CB -0.267 29.349 29.700 -0.141 0.000 0.750 5 E HN 0.404 nan 8.360 nan 0.000 0.452 6 M N 0.671 120.129 119.600 -0.237 0.000 2.067 6 M HA -0.197 4.282 4.480 -0.001 0.000 0.260 6 M C 2.134 178.351 176.300 -0.139 0.000 1.069 6 M CA 1.563 56.650 55.300 -0.356 0.000 1.117 6 M CB -0.038 32.309 32.600 -0.422 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.337 120.831 121.223 -0.091 0.000 2.131 7 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 7 L C 2.579 179.425 176.870 -0.039 0.000 1.092 7 L CA 1.058 55.849 54.840 -0.082 0.000 0.759 7 L CB -0.605 41.321 42.059 -0.222 0.000 0.903 7 L HN 0.334 nan 8.230 nan 0.000 0.435 8 R N 0.773 121.296 120.500 0.038 0.000 2.115 8 R HA -0.117 4.222 4.340 -0.001 0.000 0.230 8 R C 1.996 178.289 176.300 -0.011 0.000 1.111 8 R CA 1.489 57.563 56.100 -0.043 0.000 0.976 8 R CB -0.415 29.911 30.300 0.044 0.000 0.870 8 R HN 0.277 nan 8.270 nan 0.000 0.445 9 I N 0.358 120.954 120.570 0.043 0.000 2.233 9 I HA -0.213 3.956 4.170 -0.001 0.000 0.243 9 I C 1.400 177.574 176.117 0.095 0.000 1.093 9 I CA 1.435 62.788 61.300 0.088 0.000 1.380 9 I CB -0.250 37.864 38.000 0.191 0.000 1.067 9 I HN 0.178 nan 8.210 nan 0.000 0.413 10 D N 0.405 120.882 120.400 0.129 0.000 2.178 10 D HA -0.133 4.506 4.640 -0.001 0.000 0.202 10 D C 2.063 178.412 176.300 0.082 0.000 0.974 10 D CA 1.096 55.172 54.000 0.126 0.000 0.841 10 D CB -0.016 40.889 40.800 0.175 0.000 0.953 10 D HN 0.341 nan 8.370 nan 0.000 0.478 11 E N -0.188 120.039 120.200 0.045 0.000 2.340 11 E HA 0.240 4.589 4.350 -0.001 0.000 0.198 11 E C 1.313 177.921 176.600 0.014 0.000 0.961 11 E CA 0.503 56.942 56.400 0.065 0.000 0.905 11 E CB 0.873 30.613 29.700 0.068 0.000 0.884 11 E HN 0.186 nan 8.360 nan 0.000 0.491 12 G N 1.531 110.310 108.800 -0.036 0.000 2.796 12 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.571 12 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.571 12 G C -1.115 173.731 174.900 -0.089 0.000 1.370 12 G CA -0.204 44.856 45.100 -0.067 0.000 0.856 12 G HN 0.149 nan 8.290 nan 0.000 0.538 13 L N -0.003 121.166 121.223 -0.091 0.000 2.406 13 L HA 0.895 5.234 4.340 -0.001 0.000 0.272 13 L C -0.080 176.747 176.870 -0.071 0.000 0.980 13 L CA -0.760 54.039 54.840 -0.069 0.000 0.831 13 L CB 1.676 43.701 42.059 -0.056 0.000 1.253 13 L HN 0.785 nan 8.230 nan 0.000 0.406 14 R N 5.609 126.093 120.500 -0.026 0.000 2.538 14 R HA 0.464 4.803 4.340 -0.001 0.000 0.292 14 R C -0.098 176.257 176.300 0.092 0.000 1.008 14 R CA -0.657 55.430 56.100 -0.022 0.000 0.896 14 R CB 1.842 32.016 30.300 -0.211 0.000 1.187 14 R HN 0.735 nan 8.270 nan 0.000 0.440 15 L N 1.337 122.598 121.223 0.063 0.000 2.592 15 L HA 0.200 4.539 4.340 -0.001 0.000 0.227 15 L C 0.466 177.386 176.870 0.084 0.000 1.127 15 L CA 0.410 55.291 54.840 0.069 0.000 0.884 15 L CB -0.128 41.954 42.059 0.038 0.000 1.065 15 L HN 0.311 nan 8.230 nan 0.000 0.457 16 K N 0.636 121.107 120.400 0.118 0.000 2.318 16 K HA 0.462 4.782 4.320 -0.001 0.000 0.249 16 K C -0.266 176.451 176.600 0.196 0.000 0.942 16 K CA -0.623 55.736 56.287 0.120 0.000 0.808 16 K CB 1.581 34.136 32.500 0.092 0.000 1.189 16 K HN -0.137 nan 8.250 nan 0.000 0.428 17 I N 4.868 125.521 120.570 0.138 0.000 2.919 17 I HA -0.059 4.111 4.170 -0.001 0.000 0.303 17 I C -0.166 176.102 176.117 0.251 0.000 1.221 17 I CA 0.696 62.077 61.300 0.136 0.000 1.444 17 I CB -0.161 37.860 38.000 0.034 0.000 1.331 17 I HN 0.643 nan 8.210 nan 0.000 0.572 18 Y N 4.244 124.649 120.300 0.175 0.000 2.644 18 Y HA 0.632 5.181 4.550 -0.001 0.000 0.338 18 Y C -1.257 174.747 175.900 0.174 0.000 1.119 18 Y CA -1.558 56.636 58.100 0.156 0.000 1.060 18 Y CB 0.994 39.509 38.460 0.091 0.000 1.294 18 Y HN 0.264 nan 8.280 nan 0.000 0.472 19 K N 2.292 122.801 120.400 0.183 0.000 2.159 19 K HA 0.212 4.532 4.320 -0.001 0.000 0.266 19 K C -0.816 175.834 176.600 0.083 0.000 0.975 19 K CA -0.832 55.439 56.287 -0.026 0.000 0.865 19 K CB 1.160 33.603 32.500 -0.095 0.000 1.087 19 K HN 0.846 nan 8.250 nan 0.000 0.446 20 D N 0.647 121.027 120.400 -0.033 0.000 2.376 20 D HA -0.071 4.568 4.640 -0.001 0.000 0.268 20 D C 1.128 177.450 176.300 0.038 0.000 1.252 20 D CA -0.094 53.959 54.000 0.088 0.000 1.041 20 D CB -0.002 40.838 40.800 0.066 0.000 1.109 20 D HN 0.565 nan 8.370 nan 0.000 0.552 21 T N -2.993 111.589 114.554 0.047 0.000 2.915 21 T HA -0.113 4.236 4.350 -0.001 0.000 0.269 21 T C 1.139 175.787 174.700 -0.087 0.000 1.071 21 T CA 0.834 62.934 62.100 -0.001 0.000 1.132 21 T CB -0.247 68.634 68.868 0.022 0.000 0.878 21 T HN 0.396 nan 8.240 nan 0.000 0.479 22 E N 1.056 121.155 120.200 -0.168 0.000 2.489 22 E HA 0.219 4.568 4.350 -0.001 0.000 0.193 22 E C 1.603 177.851 176.600 -0.587 0.000 1.057 22 E CA 0.552 56.724 56.400 -0.379 0.000 0.866 22 E CB -0.009 29.382 29.700 -0.515 0.000 0.916 22 E HN 0.769 nan 8.360 nan 0.000 0.500 23 G N 1.082 109.642 108.800 -0.399 0.000 2.141 23 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.242 23 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.242 23 G C -0.055 174.623 174.900 -0.369 0.000 0.982 23 G CA 0.043 44.930 45.100 -0.355 0.000 0.662 23 G HN 0.301 nan 8.290 nan 0.000 0.527 24 Y N -0.831 119.357 120.300 -0.188 0.000 2.335 24 Y HA 0.576 5.125 4.550 -0.001 0.000 0.323 24 Y C 0.955 176.699 175.900 -0.260 0.000 1.224 24 Y CA -1.433 56.528 58.100 -0.232 0.000 1.241 24 Y CB 0.845 39.234 38.460 -0.118 0.000 1.235 24 Y HN 0.138 nan 8.280 nan 0.000 0.492 25 Y N 1.556 121.902 120.300 0.077 0.000 2.569 25 Y HA 0.157 4.706 4.550 -0.001 0.000 0.332 25 Y C 0.329 176.142 175.900 -0.145 0.000 1.120 25 Y CA 0.174 58.239 58.100 -0.059 0.000 1.416 25 Y CB 0.464 38.910 38.460 -0.023 0.000 1.210 25 Y HN 0.525 nan 8.280 nan 0.000 0.528 26 T N 4.851 119.303 114.554 -0.169 0.000 2.883 26 T HA 0.676 5.025 4.350 -0.001 0.000 0.296 26 T C -1.253 173.244 174.700 -0.339 0.000 1.117 26 T CA -0.729 61.166 62.100 -0.342 0.000 1.006 26 T CB 2.200 70.683 68.868 -0.642 0.000 1.191 26 T HN 0.524 nan 8.240 nan 0.000 0.508 27 I N -0.417 120.131 120.570 -0.036 0.000 3.093 27 I HA 0.594 4.763 4.170 -0.001 0.000 0.308 27 I C 0.521 176.803 176.117 0.275 0.000 1.303 27 I CA 0.344 61.746 61.300 0.170 0.000 0.975 27 I CB 1.645 39.724 38.000 0.132 0.000 1.286 27 I HN 0.929 nan 8.210 nan 0.000 0.459 28 G N 4.402 113.361 108.800 0.264 0.000 2.531 28 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.274 28 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.274 28 G C -0.168 174.822 174.900 0.149 0.000 1.159 28 G CA 0.276 45.477 45.100 0.168 0.000 0.969 28 G HN 0.749 nan 8.290 nan 0.000 0.554 29 I N 2.687 123.294 120.570 0.062 0.000 2.318 29 I HA 0.485 4.655 4.170 -0.001 0.000 0.285 29 I C 1.401 177.617 176.117 0.164 0.000 1.127 29 I CA 0.927 62.181 61.300 -0.076 0.000 1.243 29 I CB 0.294 37.903 38.000 -0.652 0.000 1.498 29 I HN 1.854 nan 8.210 nan 0.000 0.535 30 G N 2.764 111.734 108.800 0.282 0.000 2.179 30 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.257 30 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.257 30 G C 0.209 175.240 174.900 0.218 0.000 1.010 30 G CA 0.005 45.308 45.100 0.338 0.000 0.736 30 G HN 0.736 nan 8.290 nan 0.000 0.513 31 H N -0.172 118.974 119.070 0.126 0.000 3.067 31 H HA 0.516 5.071 4.556 -0.001 0.000 0.265 31 H C 0.799 176.119 175.328 -0.014 0.000 1.234 31 H CA -0.783 55.288 56.048 0.039 0.000 1.452 31 H CB 0.206 30.012 29.762 0.073 0.000 1.527 31 H HN 0.372 nan 8.280 nan 0.000 0.486 32 L N 5.322 126.308 121.223 -0.396 0.000 2.540 32 L HA -0.004 4.335 4.340 -0.001 0.000 0.276 32 L C -0.059 176.635 176.870 -0.294 0.000 1.212 32 L CA 0.588 55.264 54.840 -0.274 0.000 0.893 32 L CB 0.282 42.194 42.059 -0.245 0.000 1.138 32 L HN 0.853 nan 8.230 nan 0.000 0.491 33 L N 2.863 124.031 121.223 -0.092 0.000 2.269 33 L HA 0.248 4.587 4.340 -0.001 0.000 0.200 33 L C 0.779 177.626 176.870 -0.038 0.000 1.069 33 L CA 0.749 55.583 54.840 -0.011 0.000 0.804 33 L CB -0.048 42.045 42.059 0.057 0.000 0.987 33 L HN 0.792 nan 8.230 nan 0.000 0.468 34 T N -1.677 112.855 114.554 -0.036 0.000 2.957 34 T HA 0.199 4.548 4.350 -0.001 0.000 0.336 34 T C -0.292 174.313 174.700 -0.158 0.000 1.462 34 T CA -0.652 61.407 62.100 -0.068 0.000 1.073 34 T CB 1.537 70.409 68.868 0.007 0.000 1.319 34 T HN -0.005 nan 8.240 nan 0.000 0.485 35 K N 1.359 121.567 120.400 -0.319 0.000 2.426 35 K HA 0.144 4.463 4.320 -0.001 0.000 0.193 35 K C 1.006 177.520 176.600 -0.143 0.000 1.028 35 K CA -0.010 55.915 56.287 -0.603 0.000 1.047 35 K CB 0.235 32.299 32.500 -0.727 0.000 0.821 35 K HN 0.522 nan 8.250 nan 0.000 0.513 36 S N 1.916 117.603 115.700 -0.021 0.000 2.562 36 S HA 0.101 4.571 4.470 -0.001 0.000 0.281 36 S C -1.766 172.943 174.600 0.181 0.000 1.333 36 S CA -1.303 56.938 58.200 0.069 0.000 1.052 36 S CB 0.807 64.036 63.200 0.048 0.000 0.884 36 S HN -0.071 nan 8.310 nan 0.000 0.506 37 P HA 0.085 nan 4.420 nan 0.000 0.237 37 P C 0.126 177.608 177.300 0.303 0.000 1.178 37 P CA 0.282 63.496 63.100 0.190 0.000 0.766 37 P CB -0.044 31.720 31.700 0.108 0.000 0.876 38 S N 0.416 116.251 115.700 0.225 0.000 2.452 38 S HA 0.192 4.661 4.470 -0.001 0.000 0.284 38 S C 0.989 175.596 174.600 0.012 0.000 1.171 38 S CA -0.711 57.569 58.200 0.133 0.000 1.064 38 S CB 0.187 63.419 63.200 0.053 0.000 0.967 38 S HN -0.104 nan 8.310 nan 0.000 0.484 39 L N 5.861 127.009 121.223 -0.125 0.000 2.362 39 L HA 0.059 4.398 4.340 -0.001 0.000 0.219 39 L C 1.719 178.406 176.870 -0.305 0.000 1.134 39 L CA 1.668 56.191 54.840 -0.529 0.000 0.807 39 L CB -0.582 41.295 42.059 -0.303 0.000 0.927 39 L HN 0.653 nan 8.230 nan 0.000 0.447 40 N N 0.161 118.775 118.700 -0.143 0.000 2.207 40 N HA -0.036 4.703 4.740 -0.001 0.000 0.182 40 N C 1.849 177.309 175.510 -0.083 0.000 1.020 40 N CA 1.396 54.391 53.050 -0.092 0.000 0.858 40 N CB -0.262 38.198 38.487 -0.045 0.000 0.991 40 N HN 0.491 nan 8.380 nan 0.000 0.427 41 A N 0.982 123.764 122.820 -0.064 0.000 1.972 41 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 41 A C 2.304 179.850 177.584 -0.064 0.000 1.169 41 A CA 1.845 53.858 52.037 -0.040 0.000 0.635 41 A CB -0.561 18.437 19.000 -0.004 0.000 0.810 41 A HN 0.327 nan 8.150 nan 0.000 0.446 42 A N -0.276 122.459 122.820 -0.141 0.000 1.897 42 A HA -0.073 4.246 4.320 -0.001 0.000 0.215 42 A C 2.075 179.582 177.584 -0.129 0.000 1.181 42 A CA 1.696 53.633 52.037 -0.167 0.000 0.620 42 A CB -0.356 18.383 19.000 -0.436 0.000 0.821 42 A HN 0.483 nan 8.150 nan 0.000 0.443 43 K N -0.257 120.054 120.400 -0.148 0.000 2.147 43 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 43 K C 2.377 178.945 176.600 -0.053 0.000 1.049 43 K CA 1.278 57.510 56.287 -0.092 0.000 0.936 43 K CB -0.138 32.309 32.500 -0.088 0.000 0.722 43 K HN 0.452 nan 8.250 nan 0.000 0.446 44 S N 0.668 116.339 115.700 -0.049 0.000 2.371 44 S HA -0.121 4.348 4.470 -0.001 0.000 0.224 44 S C 1.764 176.353 174.600 -0.017 0.000 1.029 44 S CA 1.022 59.204 58.200 -0.029 0.000 0.978 44 S CB -0.057 63.128 63.200 -0.026 0.000 0.833 44 S HN 0.186 nan 8.310 nan 0.000 0.466 45 E N 0.971 121.162 120.200 -0.015 0.000 2.110 45 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 45 E C 2.068 178.678 176.600 0.015 0.000 0.988 45 E CA 0.773 57.175 56.400 0.004 0.000 0.804 45 E CB -0.599 29.107 29.700 0.011 0.000 0.745 45 E HN 0.476 nan 8.360 nan 0.000 0.458 46 L N 1.884 123.110 121.223 0.005 0.000 2.012 46 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 46 L C 1.561 178.429 176.870 -0.005 0.000 1.073 46 L CA 1.963 56.807 54.840 0.007 0.000 0.748 46 L CB -0.487 41.571 42.059 -0.002 0.000 0.891 46 L HN -0.086 nan 8.230 nan 0.000 0.431 47 D N -0.423 119.972 120.400 -0.009 0.000 2.144 47 D HA -0.219 4.420 4.640 -0.001 0.000 0.199 47 D C 2.129 178.425 176.300 -0.008 0.000 0.984 47 D CA 1.371 55.365 54.000 -0.010 0.000 0.834 47 D CB -0.092 40.701 40.800 -0.012 0.000 0.955 47 D HN 0.428 nan 8.370 nan 0.000 0.465 48 K N 0.674 121.071 120.400 -0.004 0.000 2.057 48 K HA -0.085 4.234 4.320 -0.001 0.000 0.207 48 K C 1.955 178.554 176.600 -0.001 0.000 1.049 48 K CA 1.299 57.585 56.287 -0.001 0.000 0.931 48 K CB -0.008 32.493 32.500 0.002 0.000 0.714 48 K HN 0.022 nan 8.250 nan 0.000 0.440 49 A N 0.944 123.764 122.820 -0.001 0.000 1.930 49 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 49 A C 1.925 179.487 177.584 -0.036 0.000 1.175 49 A CA 1.074 53.100 52.037 -0.018 0.000 0.627 49 A CB -0.236 18.747 19.000 -0.029 0.000 0.815 49 A HN 0.301 nan 8.150 nan 0.000 0.443 50 I N -1.697 118.855 120.570 -0.029 0.000 3.035 50 I HA 0.128 4.297 4.170 -0.001 0.000 0.271 50 I C 1.807 177.916 176.117 -0.014 0.000 1.190 50 I CA 1.371 62.656 61.300 -0.025 0.000 1.472 50 I CB -1.303 36.684 38.000 -0.021 0.000 1.116 50 I HN 0.512 nan 8.210 nan 0.000 0.443 51 G N 2.699 111.492 108.800 -0.011 0.000 2.132 51 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.228 51 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.228 51 G C 0.402 175.298 174.900 -0.006 0.000 1.000 51 G CA 0.479 45.575 45.100 -0.007 0.000 0.693 51 G HN 0.586 nan 8.290 nan 0.000 0.515 52 R N -1.743 118.753 120.500 -0.007 0.000 2.795 52 R HA 0.584 4.923 4.340 -0.001 0.000 0.268 52 R C -1.265 175.031 176.300 -0.006 0.000 1.041 52 R CA -0.973 55.123 56.100 -0.006 0.000 0.927 52 R CB 0.308 30.606 30.300 -0.004 0.000 1.235 52 R HN -0.010 nan 8.270 nan 0.000 0.463 53 N N 0.066 118.762 118.700 -0.006 0.000 2.415 53 N HA 0.218 4.957 4.740 -0.001 0.000 0.246 53 N C -0.243 175.264 175.510 -0.006 0.000 1.078 53 N CA -0.308 52.738 53.050 -0.007 0.000 0.942 53 N CB 0.856 39.339 38.487 -0.006 0.000 1.140 53 N HN 0.522 nan 8.380 nan 0.000 0.501 54 C N 1.365 120.661 119.300 -0.007 0.000 2.611 54 C HA 0.225 4.684 4.460 -0.001 0.000 0.282 54 C C 1.084 176.072 174.990 -0.004 0.000 1.321 54 C CA -0.261 58.755 59.018 -0.004 0.000 1.747 54 C CB -1.325 26.413 27.740 -0.003 0.000 2.124 54 C HN 0.962 nan 8.230 nan 0.000 0.531 55 N N -0.074 118.620 118.700 -0.009 0.000 2.758 55 N HA -0.121 4.618 4.740 -0.001 0.000 0.248 55 N C 0.668 176.173 175.510 -0.009 0.000 1.076 55 N CA 1.398 54.441 53.050 -0.011 0.000 0.696 55 N CB -1.328 37.155 38.487 -0.006 0.000 0.979 55 N HN 0.942 nan 8.380 nan 0.000 0.550 56 G N -2.702 106.090 108.800 -0.013 0.000 2.162 56 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.260 56 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.260 56 G C -0.025 174.885 174.900 0.017 0.000 0.976 56 G CA 0.511 45.607 45.100 -0.007 0.000 0.655 56 G HN 1.008 nan 8.290 nan 0.000 0.533 57 V N 1.479 121.402 119.914 0.016 0.000 2.789 57 V HA 0.813 4.932 4.120 -0.001 0.000 0.311 57 V C 0.347 176.454 176.094 0.022 0.000 1.073 57 V CA -0.375 61.941 62.300 0.026 0.000 0.921 57 V CB 2.097 33.933 31.823 0.021 0.000 1.009 57 V HN 0.796 nan 8.190 nan 0.000 0.426 58 I N 0.469 121.057 120.570 0.029 0.000 3.145 58 I HA 0.876 5.046 4.170 -0.001 0.000 0.313 58 I C 0.133 176.264 176.117 0.023 0.000 1.122 58 I CA -0.607 60.706 61.300 0.023 0.000 0.987 58 I CB 2.562 40.576 38.000 0.023 0.000 1.236 58 I HN 0.676 nan 8.210 nan 0.000 0.453 59 T N -0.836 113.729 114.554 0.018 0.000 2.881 59 T HA 0.316 4.665 4.350 -0.001 0.000 0.278 59 T C 0.801 175.514 174.700 0.021 0.000 0.982 59 T CA -0.446 61.664 62.100 0.017 0.000 0.989 59 T CB 1.737 70.612 68.868 0.012 0.000 1.058 59 T HN 0.886 nan 8.240 nan 0.000 0.529 60 K N 0.432 120.843 120.400 0.019 0.000 2.044 60 K HA -0.216 4.103 4.320 -0.001 0.000 0.210 60 K C 1.708 178.326 176.600 0.030 0.000 1.049 60 K CA 2.293 58.593 56.287 0.022 0.000 0.927 60 K CB -0.542 31.967 32.500 0.015 0.000 0.713 60 K HN 0.731 nan 8.250 nan 0.000 0.443 61 D N 0.152 120.565 120.400 0.022 0.000 2.133 61 D HA -0.184 4.455 4.640 -0.001 0.000 0.192 61 D C 1.713 178.031 176.300 0.030 0.000 1.001 61 D CA 1.805 55.818 54.000 0.022 0.000 0.844 61 D CB 0.058 40.865 40.800 0.012 0.000 0.944 61 D HN 0.353 nan 8.370 nan 0.000 0.447 62 E N -0.037 120.178 120.200 0.024 0.000 2.110 62 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 62 E C 2.110 178.729 176.600 0.033 0.000 0.988 62 E CA 0.864 57.276 56.400 0.019 0.000 0.804 62 E CB -0.080 29.625 29.700 0.009 0.000 0.745 62 E HN 0.277 nan 8.360 nan 0.000 0.458 63 A N 1.279 124.127 122.820 0.047 0.000 1.902 63 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 63 A C 1.915 179.578 177.584 0.131 0.000 1.181 63 A CA 1.455 53.534 52.037 0.070 0.000 0.623 63 A CB -0.333 18.701 19.000 0.057 0.000 0.818 63 A HN 0.135 nan 8.150 nan 0.000 0.443 64 E N -0.686 119.592 120.200 0.131 0.000 2.152 64 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 64 E C 2.034 178.750 176.600 0.194 0.000 0.983 64 E CA 1.144 57.669 56.400 0.209 0.000 0.818 64 E CB -0.039 29.742 29.700 0.135 0.000 0.758 64 E HN 0.673 nan 8.360 nan 0.000 0.467 65 K N 0.973 121.440 120.400 0.112 0.000 2.025 65 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 65 K C 2.018 178.684 176.600 0.110 0.000 1.049 65 K CA 0.885 57.221 56.287 0.083 0.000 0.933 65 K CB -0.032 32.491 32.500 0.038 0.000 0.714 65 K HN 0.063 nan 8.250 nan 0.000 0.438 66 L N 0.314 121.593 121.223 0.092 0.000 2.042 66 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 66 L C 2.436 179.475 176.870 0.281 0.000 1.076 66 L CA 1.543 56.423 54.840 0.067 0.000 0.749 66 L CB -0.505 41.489 42.059 -0.109 0.000 0.893 66 L HN 0.274 nan 8.230 nan 0.000 0.432 67 F N 0.982 121.037 119.950 0.175 0.000 2.102 67 F HA -0.277 4.249 4.527 -0.001 0.000 0.298 67 F C 2.263 178.265 175.800 0.337 0.000 1.105 67 F CA 1.717 59.893 58.000 0.292 0.000 1.239 67 F CB -0.083 39.079 39.000 0.269 0.000 0.991 67 F HN 0.153 nan 8.300 nan 0.000 0.474 68 N N -0.095 118.776 118.700 0.285 0.000 2.069 68 N HA -0.266 4.474 4.740 -0.001 0.000 0.191 68 N C 1.661 177.270 175.510 0.165 0.000 1.031 68 N CA 1.759 54.920 53.050 0.187 0.000 0.852 68 N CB -0.214 38.317 38.487 0.074 0.000 1.018 68 N HN 0.460 nan 8.380 nan 0.000 0.423 69 Q N 0.343 120.235 119.800 0.154 0.000 2.084 69 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 69 Q C 1.085 177.172 176.000 0.144 0.000 0.978 69 Q CA 1.139 57.016 55.803 0.123 0.000 0.844 69 Q CB 0.056 28.853 28.738 0.098 0.000 0.898 69 Q HN 0.405 nan 8.270 nan 0.000 0.426 70 D N -0.093 120.445 120.400 0.230 0.000 2.144 70 D HA -0.105 4.535 4.640 -0.001 0.000 0.200 70 D C 1.967 178.409 176.300 0.235 0.000 0.978 70 D CA 0.821 54.956 54.000 0.226 0.000 0.833 70 D CB -0.091 40.874 40.800 0.275 0.000 0.961 70 D HN 0.055 nan 8.370 nan 0.000 0.470 71 V N 0.984 121.022 119.914 0.207 0.000 2.307 71 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 71 V C 2.123 178.223 176.094 0.009 0.000 1.045 71 V CA 1.805 64.114 62.300 0.015 0.000 1.024 71 V CB -0.478 31.051 31.823 -0.489 0.000 0.651 71 V HN 0.084 nan 8.190 nan 0.000 0.449 72 D N 0.300 120.727 120.400 0.046 0.000 2.104 72 D HA -0.176 4.463 4.640 -0.001 0.000 0.194 72 D C 2.111 178.423 176.300 0.020 0.000 0.994 72 D CA 1.619 55.641 54.000 0.037 0.000 0.830 72 D CB -0.157 40.677 40.800 0.056 0.000 0.959 72 D HN 0.374 nan 8.370 nan 0.000 0.452 73 A N 0.314 123.154 122.820 0.034 0.000 1.933 73 A HA 0.052 4.371 4.320 -0.001 0.000 0.218 73 A C 2.339 179.922 177.584 -0.001 0.000 1.175 73 A CA 2.039 54.084 52.037 0.014 0.000 0.628 73 A CB -1.026 17.985 19.000 0.018 0.000 0.814 73 A HN 0.329 nan 8.150 nan 0.000 0.444 74 A N -0.391 122.443 122.820 0.023 0.000 1.865 74 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 74 A C 2.243 179.810 177.584 -0.029 0.000 1.191 74 A CA 1.932 53.983 52.037 0.024 0.000 0.623 74 A CB -1.110 17.959 19.000 0.115 0.000 0.826 74 A HN 0.410 nan 8.150 nan 0.000 0.444 75 V N 0.006 119.892 119.914 -0.046 0.000 2.255 75 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 75 V C 2.663 178.667 176.094 -0.151 0.000 1.051 75 V CA 2.416 64.644 62.300 -0.120 0.000 1.018 75 V CB -0.862 30.908 31.823 -0.088 0.000 0.641 75 V HN 0.528 nan 8.190 nan 0.000 0.445 76 R N -0.052 120.397 120.500 -0.086 0.000 2.105 76 R HA -0.122 4.217 4.340 -0.001 0.000 0.239 76 R C 2.450 178.705 176.300 -0.075 0.000 1.135 76 R CA 1.450 57.506 56.100 -0.073 0.000 0.967 76 R CB -0.799 29.479 30.300 -0.038 0.000 0.861 76 R HN 0.621 nan 8.270 nan 0.000 0.442 77 G N 1.010 109.770 108.800 -0.065 0.000 2.402 77 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.216 77 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.216 77 G C 1.434 176.289 174.900 -0.076 0.000 1.162 77 G CA 0.503 45.568 45.100 -0.058 0.000 0.777 77 G HN 0.158 nan 8.290 nan 0.000 0.539 78 I N 0.519 121.020 120.570 -0.113 0.000 2.163 78 I HA -0.171 3.998 4.170 -0.001 0.000 0.243 78 I C 2.625 178.651 176.117 -0.153 0.000 1.085 78 I CA 0.886 62.100 61.300 -0.143 0.000 1.347 78 I CB -0.186 37.660 38.000 -0.257 0.000 1.044 78 I HN 0.118 nan 8.210 nan 0.000 0.408 79 L N -0.122 120.985 121.223 -0.193 0.000 2.275 79 L HA -0.142 4.197 4.340 -0.001 0.000 0.215 79 L C 2.431 179.256 176.870 -0.075 0.000 1.119 79 L CA 1.082 55.833 54.840 -0.148 0.000 0.790 79 L CB -0.504 41.465 42.059 -0.151 0.000 0.919 79 L HN 0.175 nan 8.230 nan 0.000 0.443 80 R N -0.641 119.821 120.500 -0.064 0.000 2.280 80 R HA 0.058 4.397 4.340 -0.001 0.000 0.195 80 R C 0.648 176.931 176.300 -0.029 0.000 0.935 80 R CA -0.089 55.988 56.100 -0.038 0.000 1.033 80 R CB 0.051 30.331 30.300 -0.034 0.000 0.964 80 R HN 0.217 nan 8.270 nan 0.000 0.489 81 N N 0.614 119.295 118.700 -0.032 0.000 2.426 81 N HA 0.111 4.851 4.740 -0.001 0.000 0.275 81 N C 0.523 176.028 175.510 -0.008 0.000 1.019 81 N CA 0.115 53.154 53.050 -0.018 0.000 0.941 81 N CB 1.723 40.199 38.487 -0.019 0.000 1.123 81 N HN -0.011 nan 8.380 nan 0.000 0.486 82 A N 5.268 128.087 122.820 -0.002 0.000 1.859 82 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 82 A C 2.002 179.594 177.584 0.014 0.000 1.209 82 A CA 1.867 53.907 52.037 0.006 0.000 0.639 82 A CB -0.477 18.526 19.000 0.005 0.000 0.835 82 A HN 0.806 nan 8.150 nan 0.000 0.450 83 K N -0.411 119.998 120.400 0.014 0.000 2.020 83 K HA -0.121 4.198 4.320 -0.001 0.000 0.212 83 K C 1.926 178.545 176.600 0.030 0.000 1.050 83 K CA 1.854 58.153 56.287 0.020 0.000 0.929 83 K CB -0.485 32.027 32.500 0.019 0.000 0.714 83 K HN 0.532 nan 8.250 nan 0.000 0.443 84 L N 0.602 121.840 121.223 0.026 0.000 2.027 84 L HA -0.169 4.171 4.340 -0.001 0.000 0.206 84 L C 2.553 179.465 176.870 0.071 0.000 1.074 84 L CA 1.323 56.187 54.840 0.041 0.000 0.745 84 L CB -0.482 41.586 42.059 0.015 0.000 0.898 84 L HN 0.188 nan 8.230 nan 0.000 0.433 85 K N 0.455 120.878 120.400 0.039 0.000 2.113 85 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 85 K C 2.031 178.699 176.600 0.112 0.000 1.047 85 K CA 1.562 57.883 56.287 0.057 0.000 0.928 85 K CB -0.333 32.177 32.500 0.016 0.000 0.716 85 K HN 0.342 nan 8.250 nan 0.000 0.446 86 G N 0.227 109.073 108.800 0.077 0.000 2.422 86 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.218 86 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.218 86 G C 1.440 176.394 174.900 0.090 0.000 1.146 86 G CA 0.936 46.079 45.100 0.072 0.000 0.769 86 G HN 0.211 nan 8.290 nan 0.000 0.547 87 V N -0.296 119.679 119.914 0.102 0.000 2.307 87 V HA -0.161 3.959 4.120 -0.001 0.000 0.245 87 V C 2.240 178.426 176.094 0.153 0.000 1.045 87 V CA 1.615 63.980 62.300 0.108 0.000 1.024 87 V CB -0.834 31.046 31.823 0.094 0.000 0.651 87 V HN 0.430 nan 8.190 nan 0.000 0.449 88 Y N 1.662 121.994 120.300 0.053 0.000 2.081 88 Y HA -0.307 4.241 4.550 -0.002 0.000 0.280 88 Y C 2.444 178.375 175.900 0.051 0.000 1.163 88 Y CA 2.267 60.400 58.100 0.055 0.000 1.135 88 Y CB -0.302 38.181 38.460 0.038 0.000 0.970 88 Y HN 0.300 nan 8.280 nan 0.000 0.498 89 D N -0.853 119.694 120.400 0.244 0.000 2.218 89 D HA -0.156 4.483 4.640 -0.001 0.000 0.204 89 D C 2.312 178.644 176.300 0.055 0.000 0.976 89 D CA 1.549 55.633 54.000 0.139 0.000 0.853 89 D CB -0.442 40.435 40.800 0.128 0.000 0.939 89 D HN 0.494 nan 8.370 nan 0.000 0.481 90 S N -0.667 115.068 115.700 0.058 0.000 2.527 90 S HA 0.036 4.505 4.470 -0.001 0.000 0.222 90 S C 1.000 175.635 174.600 0.057 0.000 0.985 90 S CA -0.143 58.089 58.200 0.052 0.000 0.921 90 S CB -0.046 63.188 63.200 0.057 0.000 0.772 90 S HN 0.084 nan 8.310 nan 0.000 0.529 91 L N 2.876 124.106 121.223 0.011 0.000 2.399 91 L HA 0.385 4.724 4.340 -0.001 0.000 0.265 91 L C 0.551 177.381 176.870 -0.066 0.000 1.089 91 L CA -0.965 53.883 54.840 0.012 0.000 0.802 91 L CB 0.626 42.665 42.059 -0.034 0.000 1.180 91 L HN 0.374 nan 8.230 nan 0.000 0.454 92 D N 1.050 121.416 120.400 -0.057 0.000 2.384 92 D HA 0.069 4.709 4.640 -0.001 0.000 0.244 92 D C 0.777 176.981 176.300 -0.161 0.000 1.251 92 D CA -0.090 53.852 54.000 -0.096 0.000 0.961 92 D CB 1.345 42.088 40.800 -0.095 0.000 1.116 92 D HN 0.574 nan 8.370 nan 0.000 0.484 93 A N 0.748 123.490 122.820 -0.130 0.000 1.883 93 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 93 A C 2.398 179.879 177.584 -0.171 0.000 1.186 93 A CA 1.791 53.756 52.037 -0.120 0.000 0.624 93 A CB -0.961 18.017 19.000 -0.036 0.000 0.822 93 A HN 0.450 nan 8.150 nan 0.000 0.444 94 V N -0.033 119.724 119.914 -0.262 0.000 2.307 94 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 94 V C 2.599 178.377 176.094 -0.527 0.000 1.045 94 V CA 2.188 64.178 62.300 -0.516 0.000 1.024 94 V CB -0.856 30.518 31.823 -0.748 0.000 0.651 94 V HN 0.531 nan 8.190 nan 0.000 0.449 95 R N -0.193 120.058 120.500 -0.415 0.000 2.120 95 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 95 R C 2.502 178.651 176.300 -0.251 0.000 1.123 95 R CA 1.269 57.165 56.100 -0.340 0.000 0.975 95 R CB -0.378 29.800 30.300 -0.203 0.000 0.866 95 R HN 0.475 nan 8.270 nan 0.000 0.446 96 R N 0.019 120.364 120.500 -0.257 0.000 2.105 96 R HA -0.145 4.194 4.340 -0.001 0.000 0.239 96 R C 2.385 178.615 176.300 -0.116 0.000 1.135 96 R CA 1.614 57.546 56.100 -0.281 0.000 0.967 96 R CB -0.462 29.527 30.300 -0.518 0.000 0.861 96 R HN 0.271 nan 8.270 nan 0.000 0.442 97 C N -0.159 119.046 119.300 -0.160 0.000 2.425 97 C HA -0.079 4.381 4.460 -0.001 0.000 0.277 97 C C 2.898 177.777 174.990 -0.185 0.000 1.280 97 C CA 0.731 59.688 59.018 -0.101 0.000 1.744 97 C CB -0.948 26.794 27.740 0.003 0.000 1.989 97 C HN 0.602 nan 8.230 nan 0.000 0.491 98 A N -0.053 122.525 122.820 -0.404 0.000 1.902 98 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 98 A C 2.027 179.391 177.584 -0.366 0.000 1.181 98 A CA 1.552 53.220 52.037 -0.615 0.000 0.623 98 A CB -0.583 17.537 19.000 -1.467 0.000 0.818 98 A HN 0.498 nan 8.150 nan 0.000 0.443 99 L N -0.113 121.047 121.223 -0.104 0.000 2.093 99 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 99 L C 2.173 179.104 176.870 0.100 0.000 1.085 99 L CA 1.474 56.428 54.840 0.189 0.000 0.755 99 L CB -0.320 41.926 42.059 0.312 0.000 0.904 99 L HN 0.434 nan 8.230 nan 0.000 0.435 100 I N -0.496 120.124 120.570 0.083 0.000 2.315 100 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 100 I C 2.324 178.475 176.117 0.056 0.000 1.117 100 I CA 1.161 62.504 61.300 0.071 0.000 1.404 100 I CB -0.614 37.416 38.000 0.050 0.000 1.071 100 I HN 0.420 nan 8.210 nan 0.000 0.419 101 N N 1.569 120.273 118.700 0.006 0.000 2.069 101 N HA -0.207 4.532 4.740 -0.001 0.000 0.191 101 N C 1.965 177.539 175.510 0.106 0.000 1.031 101 N CA 1.828 54.897 53.050 0.031 0.000 0.852 101 N CB -0.127 38.366 38.487 0.010 0.000 1.018 101 N HN 0.272 nan 8.380 nan 0.000 0.423 102 M N 0.007 119.624 119.600 0.027 0.000 2.080 102 M HA -0.157 4.323 4.480 -0.001 0.000 0.260 102 M C 2.237 178.493 176.300 -0.074 0.000 1.068 102 M CA 1.260 56.494 55.300 -0.110 0.000 1.109 102 M CB -0.288 32.132 32.600 -0.301 0.000 1.342 102 M HN -0.042 nan 8.290 nan 0.000 0.405 103 V N -0.220 119.689 119.914 -0.008 0.000 2.407 103 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 103 V C 2.100 178.241 176.094 0.078 0.000 1.055 103 V CA 1.814 64.119 62.300 0.008 0.000 1.049 103 V CB -0.801 31.029 31.823 0.012 0.000 0.662 103 V HN 0.372 nan 8.190 nan 0.000 0.455 104 F N 0.543 120.484 119.950 -0.015 0.000 2.134 104 F HA -0.217 4.309 4.527 -0.002 0.000 0.299 104 F C 2.567 178.389 175.800 0.036 0.000 1.097 104 F CA 2.309 60.322 58.000 0.021 0.000 1.264 104 F CB -0.122 38.908 39.000 0.050 0.000 1.001 104 F HN 0.103 nan 8.300 nan 0.000 0.479 105 Q N -0.002 119.992 119.800 0.323 0.000 2.049 105 Q HA -0.172 4.167 4.340 -0.001 0.000 0.198 105 Q C 1.964 178.013 176.000 0.083 0.000 0.971 105 Q CA 1.897 57.838 55.803 0.229 0.000 0.833 105 Q CB -0.063 28.831 28.738 0.261 0.000 0.896 105 Q HN 0.624 nan 8.270 nan 0.000 0.434 106 M N -2.343 117.265 119.600 0.012 0.000 2.306 106 M HA 0.380 4.860 4.480 -0.001 0.000 0.292 106 M C 0.259 176.542 176.300 -0.029 0.000 1.018 106 M CA 0.513 55.806 55.300 -0.013 0.000 1.007 106 M CB 1.366 33.931 32.600 -0.059 0.000 1.510 106 M HN 0.100 nan 8.290 nan 0.000 0.537 107 G N 1.874 110.646 108.800 -0.045 0.000 2.731 107 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.686 107 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.686 107 G C -0.095 174.780 174.900 -0.041 0.000 1.395 107 G CA 0.085 45.157 45.100 -0.048 0.000 0.870 107 G HN 0.580 nan 8.290 nan 0.000 0.591 108 E N -0.287 119.892 120.200 -0.036 0.000 2.058 108 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 108 E C 2.636 179.228 176.600 -0.014 0.000 0.997 108 E CA 2.107 58.490 56.400 -0.028 0.000 0.801 108 E CB -0.133 29.551 29.700 -0.027 0.000 0.746 108 E HN 0.654 nan 8.360 nan 0.000 0.450 109 T N -0.337 114.214 114.554 -0.006 0.000 2.708 109 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 109 T C 1.726 176.448 174.700 0.036 0.000 1.037 109 T CA 1.183 63.290 62.100 0.012 0.000 1.146 109 T CB -0.666 68.207 68.868 0.008 0.000 0.865 109 T HN 0.391 nan 8.240 nan 0.000 0.435 110 G N 1.114 109.935 108.800 0.035 0.000 2.446 110 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 110 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 110 G C 1.703 176.675 174.900 0.120 0.000 1.168 110 G CA 1.047 46.196 45.100 0.082 0.000 0.771 110 G HN 0.443 nan 8.290 nan 0.000 0.551 111 V N 1.486 121.382 119.914 -0.030 0.000 2.358 111 V HA -0.055 4.064 4.120 -0.001 0.000 0.246 111 V C 3.301 179.416 176.094 0.034 0.000 1.047 111 V CA 1.784 63.996 62.300 -0.147 0.000 1.035 111 V CB -0.763 30.930 31.823 -0.215 0.000 0.658 111 V HN 0.475 nan 8.190 nan 0.000 0.452 112 A N 0.697 123.543 122.820 0.044 0.000 2.076 112 A HA -0.106 4.214 4.320 -0.001 0.000 0.220 112 A C 2.322 179.968 177.584 0.103 0.000 1.160 112 A CA 1.715 53.787 52.037 0.059 0.000 0.653 112 A CB -1.002 18.017 19.000 0.031 0.000 0.801 112 A HN 0.554 nan 8.150 nan 0.000 0.455 113 G N -1.505 107.388 108.800 0.155 0.000 2.509 113 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.218 113 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.218 113 G C 0.684 175.670 174.900 0.143 0.000 1.124 113 G CA 0.173 45.354 45.100 0.134 0.000 0.776 113 G HN 0.505 nan 8.290 nan 0.000 0.547 114 F N 2.159 122.090 119.950 -0.032 0.000 2.783 114 F HA 0.141 4.667 4.527 -0.002 0.000 0.338 114 F C 2.071 177.851 175.800 -0.034 0.000 1.178 114 F CA -0.518 57.462 58.000 -0.033 0.000 1.343 114 F CB -0.272 38.693 39.000 -0.059 0.000 1.496 114 F HN -0.048 nan 8.300 nan 0.000 0.583 115 T N -0.200 114.400 114.554 0.077 0.000 2.592 115 T HA -0.302 4.048 4.350 -0.001 0.000 0.267 115 T C 1.969 176.682 174.700 0.023 0.000 1.060 115 T CA 1.961 64.083 62.100 0.038 0.000 1.167 115 T CB -0.156 68.717 68.868 0.008 0.000 0.863 115 T HN 0.412 nan 8.240 nan 0.000 0.431 116 N N 0.983 119.686 118.700 0.006 0.000 2.084 116 N HA -0.045 4.694 4.740 -0.001 0.000 0.190 116 N C 2.247 177.758 175.510 0.002 0.000 1.030 116 N CA 1.282 54.329 53.050 -0.005 0.000 0.849 116 N CB -0.652 37.823 38.487 -0.020 0.000 1.012 116 N HN 0.320 nan 8.380 nan 0.000 0.423 117 S N 1.641 117.363 115.700 0.035 0.000 2.368 117 S HA -0.003 4.467 4.470 -0.001 0.000 0.225 117 S C 2.205 176.791 174.600 -0.024 0.000 1.030 117 S CA 0.674 58.892 58.200 0.029 0.000 0.999 117 S CB -0.373 62.895 63.200 0.115 0.000 0.844 117 S HN 0.242 nan 8.310 nan 0.000 0.459 118 L N 0.901 122.126 121.223 0.002 0.000 2.042 118 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 118 L C 2.828 179.682 176.870 -0.026 0.000 1.076 118 L CA 1.392 56.221 54.840 -0.019 0.000 0.749 118 L CB -0.485 41.584 42.059 0.017 0.000 0.893 118 L HN 0.256 nan 8.230 nan 0.000 0.432 119 R N 0.018 120.505 120.500 -0.022 0.000 2.081 119 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 119 R C 2.380 178.642 176.300 -0.063 0.000 1.131 119 R CA 1.545 57.625 56.100 -0.034 0.000 0.960 119 R CB -0.131 30.152 30.300 -0.028 0.000 0.856 119 R HN 0.302 nan 8.270 nan 0.000 0.436 120 M N 0.243 119.803 119.600 -0.067 0.000 2.117 120 M HA -0.184 4.296 4.480 -0.001 0.000 0.262 120 M C 2.223 178.437 176.300 -0.144 0.000 1.065 120 M CA 1.584 56.824 55.300 -0.100 0.000 1.114 120 M CB -0.238 32.318 32.600 -0.073 0.000 1.361 120 M HN 0.153 nan 8.290 nan 0.000 0.408 121 L N -0.377 120.787 121.223 -0.098 0.000 2.046 121 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 121 L C 2.677 179.496 176.870 -0.085 0.000 1.077 121 L CA 1.421 56.234 54.840 -0.045 0.000 0.747 121 L CB -0.737 41.301 42.059 -0.036 0.000 0.896 121 L HN 0.402 nan 8.230 nan 0.000 0.432 122 Q N -0.109 119.654 119.800 -0.061 0.000 2.181 122 Q HA -0.256 4.083 4.340 -0.001 0.000 0.205 122 Q C 1.976 177.906 176.000 -0.118 0.000 0.980 122 Q CA 1.512 57.287 55.803 -0.047 0.000 0.862 122 Q CB 0.057 28.780 28.738 -0.025 0.000 0.905 122 Q HN 0.586 nan 8.270 nan 0.000 0.429 123 Q N -0.203 119.493 119.800 -0.174 0.000 2.444 123 Q HA 0.003 4.343 4.340 -0.001 0.000 0.206 123 Q C -0.416 175.355 176.000 -0.382 0.000 0.948 123 Q CA 0.160 55.834 55.803 -0.215 0.000 0.946 123 Q CB 0.380 29.015 28.738 -0.173 0.000 1.027 123 Q HN 0.176 nan 8.270 nan 0.000 0.513 124 K N 0.306 120.316 120.400 -0.651 0.000 3.129 124 K HA -0.208 4.112 4.320 -0.001 0.000 0.273 124 K C -0.676 175.134 176.600 -1.317 0.000 1.123 124 K CA 0.556 55.985 56.287 -1.429 0.000 0.800 124 K CB -1.437 30.499 32.500 -0.940 0.000 1.238 124 K HN 0.258 nan 8.250 nan 0.000 0.492 125 R N 0.439 120.487 120.500 -0.754 0.000 3.171 125 R HA 0.106 4.445 4.340 -0.001 0.000 0.241 125 R C 0.713 176.884 176.300 -0.215 0.000 1.421 125 R CA -0.352 55.493 56.100 -0.424 0.000 1.444 125 R CB -0.153 30.005 30.300 -0.237 0.000 1.247 125 R HN 0.288 nan 8.270 nan 0.000 0.636 126 W N 0.804 122.100 121.300 -0.007 0.000 2.335 126 W HA -0.194 4.466 4.660 0.000 0.000 0.311 126 W C 1.149 177.675 176.519 0.011 0.000 1.213 126 W CA 0.553 57.902 57.345 0.006 0.000 1.274 126 W CB -0.079 29.395 29.460 0.023 0.000 1.148 126 W HN 0.392 nan 8.180 nan 0.000 0.498 127 D N 0.197 120.722 120.400 0.209 0.000 2.117 127 D HA -0.151 4.489 4.640 -0.001 0.000 0.198 127 D C 1.784 178.129 176.300 0.076 0.000 0.982 127 D CA 1.616 55.690 54.000 0.124 0.000 0.828 127 D CB -0.356 40.495 40.800 0.085 0.000 0.967 127 D HN 0.164 nan 8.370 nan 0.000 0.464 128 E N 0.539 120.763 120.200 0.040 0.000 2.072 128 E HA -0.008 4.342 4.350 -0.001 0.000 0.191 128 E C 2.018 178.632 176.600 0.024 0.000 0.985 128 E CA 1.078 57.486 56.400 0.013 0.000 0.801 128 E CB -0.312 29.376 29.700 -0.020 0.000 0.750 128 E HN 0.234 nan 8.360 nan 0.000 0.452 129 A N 1.169 124.011 122.820 0.036 0.000 1.933 129 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 129 A C 2.360 179.985 177.584 0.067 0.000 1.175 129 A CA 1.720 53.776 52.037 0.032 0.000 0.628 129 A CB -0.798 18.215 19.000 0.022 0.000 0.814 129 A HN 0.282 nan 8.150 nan 0.000 0.444 130 A N -0.652 122.231 122.820 0.105 0.000 1.902 130 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 130 A C 2.230 179.852 177.584 0.062 0.000 1.181 130 A CA 1.752 53.862 52.037 0.122 0.000 0.623 130 A CB -0.846 18.235 19.000 0.135 0.000 0.818 130 A HN 0.361 nan 8.150 nan 0.000 0.443 131 V N 0.998 120.930 119.914 0.031 0.000 2.358 131 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 131 V C 2.499 178.582 176.094 -0.018 0.000 1.047 131 V CA 2.088 64.380 62.300 -0.013 0.000 1.035 131 V CB -0.849 30.970 31.823 -0.008 0.000 0.658 131 V HN 0.740 nan 8.190 nan 0.000 0.452 132 N N 0.157 118.865 118.700 0.013 0.000 2.120 132 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 132 N C 1.898 177.452 175.510 0.074 0.000 1.024 132 N CA 1.404 54.466 53.050 0.021 0.000 0.852 132 N CB -0.074 38.426 38.487 0.022 0.000 1.003 132 N HN 0.417 nan 8.380 nan 0.000 0.424 133 L N 0.798 122.110 121.223 0.147 0.000 2.131 133 L HA -0.100 4.239 4.340 -0.001 0.000 0.210 133 L C 2.417 179.475 176.870 0.313 0.000 1.092 133 L CA 1.032 56.077 54.840 0.341 0.000 0.759 133 L CB -0.313 41.994 42.059 0.414 0.000 0.903 133 L HN 0.177 nan 8.230 nan 0.000 0.435 134 A N -0.565 122.254 122.820 -0.001 0.000 2.168 134 A HA -0.095 4.225 4.320 -0.001 0.000 0.215 134 A C 1.316 178.732 177.584 -0.281 0.000 1.152 134 A CA 0.698 52.456 52.037 -0.464 0.000 0.716 134 A CB -0.246 18.251 19.000 -0.839 0.000 0.794 134 A HN 0.263 nan 8.150 nan 0.000 0.465 135 K N 1.731 122.094 120.400 -0.062 0.000 2.758 135 K HA 0.236 4.556 4.320 -0.001 0.000 0.250 135 K C -0.623 176.000 176.600 0.038 0.000 1.268 135 K CA 0.161 56.438 56.287 -0.017 0.000 1.228 135 K CB -0.084 32.397 32.500 -0.031 0.000 1.715 135 K HN 0.500 nan 8.250 nan 0.000 0.334 136 S N -1.316 114.468 115.700 0.141 0.000 2.570 136 S HA 0.296 4.765 4.470 -0.001 0.000 0.270 136 S C 0.568 175.320 174.600 0.253 0.000 1.149 136 S CA -1.166 57.145 58.200 0.185 0.000 0.837 136 S CB 2.087 65.519 63.200 0.387 0.000 1.124 136 S HN 0.428 nan 8.310 nan 0.000 0.465 137 R N -0.171 120.457 120.500 0.215 0.000 2.091 137 R HA -0.141 4.198 4.340 -0.001 0.000 0.238 137 R C 1.859 178.339 176.300 0.299 0.000 1.136 137 R CA 2.100 58.325 56.100 0.209 0.000 0.959 137 R CB -0.506 29.893 30.300 0.165 0.000 0.856 137 R HN 0.803 nan 8.270 nan 0.000 0.437 138 W N 0.735 122.167 121.300 0.219 0.000 2.301 138 W HA -0.340 4.320 4.660 0.000 0.000 0.325 138 W C 1.951 178.599 176.519 0.216 0.000 1.250 138 W CA 2.183 59.673 57.345 0.241 0.000 1.261 138 W CB -1.096 28.582 29.460 0.362 0.000 1.157 138 W HN 0.214 nan 8.180 nan 0.000 0.473 139 Y N 1.513 121.808 120.300 -0.009 0.000 2.181 139 Y HA -0.253 4.297 4.550 -0.001 0.000 0.288 139 Y C 2.226 178.041 175.900 -0.141 0.000 1.146 139 Y CA 2.756 60.690 58.100 -0.276 0.000 1.164 139 Y CB -1.010 37.404 38.460 -0.077 0.000 0.982 139 Y HN 0.050 nan 8.280 nan 0.000 0.515 140 N N -0.685 118.080 118.700 0.109 0.000 2.244 140 N HA -0.171 4.568 4.740 -0.001 0.000 0.183 140 N C 1.648 177.114 175.510 -0.074 0.000 1.016 140 N CA 1.261 54.320 53.050 0.014 0.000 0.866 140 N CB -0.073 38.474 38.487 0.100 0.000 0.980 140 N HN 0.318 nan 8.380 nan 0.000 0.430 141 Q N -0.510 119.266 119.800 -0.040 0.000 2.123 141 Q HA 0.066 4.406 4.340 -0.001 0.000 0.196 141 Q C 0.515 176.455 176.000 -0.100 0.000 0.958 141 Q CA 1.096 56.876 55.803 -0.038 0.000 0.841 141 Q CB -0.134 28.627 28.738 0.037 0.000 0.915 141 Q HN 0.431 nan 8.270 nan 0.000 0.455 142 T N -1.838 112.608 114.554 -0.180 0.000 3.466 142 T HA 0.302 4.651 4.350 -0.001 0.000 0.297 142 T C -2.278 172.188 174.700 -0.391 0.000 1.640 142 T CA -1.569 60.404 62.100 -0.211 0.000 1.631 142 T CB 1.202 70.004 68.868 -0.110 0.000 0.928 142 T HN -0.070 nan 8.240 nan 0.000 0.688 143 P HA -0.120 nan 4.420 nan 0.000 0.216 143 P C 1.108 178.120 177.300 -0.480 0.000 1.150 143 P CA 1.177 63.853 63.100 -0.706 0.000 0.837 143 P CB 0.094 31.391 31.700 -0.671 0.000 0.786 144 N N -0.505 118.020 118.700 -0.292 0.000 2.106 144 N HA -0.120 4.620 4.740 -0.001 0.000 0.188 144 N C 2.126 177.530 175.510 -0.176 0.000 1.029 144 N CA 0.580 53.511 53.050 -0.199 0.000 0.848 144 N CB -0.345 38.058 38.487 -0.140 0.000 1.007 144 N HN 0.071 nan 8.380 nan 0.000 0.423 145 R N 1.279 121.685 120.500 -0.156 0.000 2.070 145 R HA -0.079 4.261 4.340 -0.001 0.000 0.233 145 R C 2.198 178.430 176.300 -0.113 0.000 1.137 145 R CA 1.467 57.521 56.100 -0.076 0.000 0.945 145 R CB -0.303 30.004 30.300 0.013 0.000 0.845 145 R HN 0.166 nan 8.270 nan 0.000 0.430 146 A N 1.344 123.933 122.820 -0.384 0.000 1.892 146 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 146 A C 2.084 179.543 177.584 -0.209 0.000 1.188 146 A CA 1.933 53.548 52.037 -0.703 0.000 0.631 146 A CB -0.477 17.667 19.000 -1.426 0.000 0.822 146 A HN 0.412 nan 8.150 nan 0.000 0.447 147 K N -0.835 119.486 120.400 -0.132 0.000 2.097 147 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 147 K C 2.366 178.973 176.600 0.011 0.000 1.049 147 K CA 1.440 57.739 56.287 0.019 0.000 0.933 147 K CB -0.179 32.308 32.500 -0.021 0.000 0.717 147 K HN 0.421 nan 8.250 nan 0.000 0.442 148 R N 0.303 120.770 120.500 -0.056 0.000 2.073 148 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 148 R C 2.304 178.653 176.300 0.082 0.000 1.134 148 R CA 1.467 57.502 56.100 -0.108 0.000 0.952 148 R CB -0.534 29.552 30.300 -0.356 0.000 0.850 148 R HN 0.027 nan 8.270 nan 0.000 0.433 149 V N 1.530 121.556 119.914 0.187 0.000 2.295 149 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 149 V C 2.325 178.553 176.094 0.222 0.000 1.049 149 V CA 1.767 64.206 62.300 0.232 0.000 1.024 149 V CB -0.435 31.648 31.823 0.433 0.000 0.648 149 V HN 0.277 nan 8.190 nan 0.000 0.447 150 I N 0.038 120.813 120.570 0.341 0.000 2.163 150 I HA -0.272 3.898 4.170 -0.001 0.000 0.243 150 I C 2.567 178.825 176.117 0.235 0.000 1.085 150 I CA 2.000 63.527 61.300 0.378 0.000 1.347 150 I CB -0.643 37.542 38.000 0.308 0.000 1.044 150 I HN 0.322 nan 8.210 nan 0.000 0.408 151 T N -0.046 114.586 114.554 0.130 0.000 2.788 151 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 151 T C 1.869 176.578 174.700 0.015 0.000 1.044 151 T CA 1.991 64.130 62.100 0.065 0.000 1.139 151 T CB -0.363 68.522 68.868 0.028 0.000 0.867 151 T HN 0.398 nan 8.240 nan 0.000 0.454 152 T N 1.447 115.993 114.554 -0.013 0.000 2.720 152 T HA -0.039 4.310 4.350 -0.001 0.000 0.268 152 T C 1.593 176.157 174.700 -0.227 0.000 1.037 152 T CA 1.155 63.151 62.100 -0.173 0.000 1.144 152 T CB -0.539 68.198 68.868 -0.218 0.000 0.864 152 T HN 0.411 nan 8.240 nan 0.000 0.444 153 F N 0.693 120.577 119.950 -0.110 0.000 2.259 153 F HA 0.081 4.608 4.527 -0.000 0.000 0.298 153 F C 2.805 178.468 175.800 -0.229 0.000 1.088 153 F CA 0.482 58.383 58.000 -0.165 0.000 1.358 153 F CB -0.051 38.958 39.000 0.016 0.000 1.040 153 F HN -0.055 nan 8.300 nan 0.000 0.505 154 R N 0.186 120.755 120.500 0.115 0.000 2.073 154 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 154 R C 2.257 178.490 176.300 -0.112 0.000 1.134 154 R CA 2.118 58.257 56.100 0.065 0.000 0.952 154 R CB -0.456 29.904 30.300 0.101 0.000 0.850 154 R HN 0.335 nan 8.270 nan 0.000 0.433 155 T N -4.407 110.057 114.554 -0.150 0.000 3.040 155 T HA 0.166 4.516 4.350 -0.001 0.000 0.252 155 T C 1.291 175.811 174.700 -0.299 0.000 1.064 155 T CA 0.625 62.617 62.100 -0.180 0.000 1.110 155 T CB 0.590 69.397 68.868 -0.102 0.000 0.921 155 T HN 0.406 nan 8.240 nan 0.000 0.480 156 G N 1.737 110.302 108.800 -0.392 0.000 2.160 156 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.251 156 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.251 156 G C 0.229 174.902 174.900 -0.379 0.000 1.008 156 G CA 0.818 45.654 45.100 -0.439 0.000 0.724 156 G HN 1.275 nan 8.290 nan 0.000 0.514 157 T N -4.682 109.670 114.554 -0.336 0.000 2.888 157 T HA 0.595 4.944 4.350 -0.001 0.000 0.288 157 T C 0.295 174.810 174.700 -0.309 0.000 1.063 157 T CA -0.519 61.413 62.100 -0.280 0.000 1.010 157 T CB 1.346 70.157 68.868 -0.095 0.000 1.214 157 T HN 0.316 nan 8.240 nan 0.000 0.533 158 W N 0.357 121.661 121.300 0.006 0.000 3.325 158 W HA 0.266 4.926 4.660 -0.000 0.000 0.370 158 W C 0.862 177.438 176.519 0.095 0.000 1.169 158 W CA -0.558 56.826 57.345 0.066 0.000 1.874 158 W CB 0.076 29.558 29.460 0.037 0.000 1.076 158 W HN 0.732 nan 8.180 nan 0.000 0.684 159 D N 0.879 121.404 120.400 0.209 0.000 2.158 159 D HA -0.226 4.413 4.640 -0.001 0.000 0.197 159 D C 2.218 178.582 176.300 0.107 0.000 0.995 159 D CA 1.767 55.849 54.000 0.136 0.000 0.846 159 D CB -0.519 40.318 40.800 0.061 0.000 0.941 159 D HN 0.201 nan 8.370 nan 0.000 0.456 160 A N -0.699 122.174 122.820 0.087 0.000 2.121 160 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 160 A C 1.311 178.744 177.584 -0.251 0.000 1.154 160 A CA 0.825 52.808 52.037 -0.090 0.000 0.679 160 A CB -0.496 18.411 19.000 -0.154 0.000 0.795 160 A HN 0.287 nan 8.150 nan 0.000 0.458 161 Y N -1.147 119.223 120.300 0.117 0.000 2.444 161 Y HA 0.211 4.760 4.550 -0.001 0.000 0.249 161 Y C 1.734 177.664 175.900 0.051 0.000 1.134 161 Y CA 0.297 58.452 58.100 0.092 0.000 1.261 161 Y CB 0.431 38.973 38.460 0.136 0.000 1.143 161 Y HN 0.158 nan 8.280 nan 0.000 0.523 162 K N -0.122 120.372 120.400 0.157 0.000 2.444 162 K HA 0.015 4.334 4.320 -0.001 0.000 0.193 162 K C 0.988 177.617 176.600 0.048 0.000 1.024 162 K CA 0.157 56.503 56.287 0.099 0.000 1.077 162 K CB 0.146 32.707 32.500 0.102 0.000 0.833 162 K HN 0.183 nan 8.250 nan 0.000 0.517 163 N N 0.427 119.146 118.700 0.032 0.000 2.092 163 N HA -0.044 4.696 4.740 -0.001 0.000 0.189 163 N C 0.376 175.888 175.510 0.003 0.000 1.040 163 N CA 0.774 53.827 53.050 0.005 0.000 0.845 163 N CB -0.027 38.446 38.487 -0.024 0.000 1.017 163 N HN -0.055 nan 8.380 nan 0.000 0.426 164 L N 0.000 121.227 121.223 0.006 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.846 54.840 0.010 0.000 0.813 164 L CB 0.000 42.066 42.059 0.012 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502