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 3kza_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPQTMQDLDL QEVAGTWYSL AMAASDISLL DSESAPLRVY VEELKPTPEG DATA SEQUENCE DLEILLQKXX XXXXAQKKII AEKTESPAEF KIDALDENKV LVLDTDYKNY DATA SEQUENCE LLFcMENAAT PGQSLAcQAL VRTQMVDDEA LEKFDKALQP LPMHIRLSFN DATA SEQUENCE PTRMA 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.109 176.117 -0.014 0.000 1.063 3 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 3 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 4 P HA 0.319 nan 4.420 nan 0.000 0.275 4 P C -1.018 176.285 177.300 0.004 0.000 1.228 4 P CA -0.219 62.874 63.100 -0.011 0.000 0.786 4 P CB 0.762 32.454 31.700 -0.014 0.000 0.927 5 Q N 0.927 120.730 119.800 0.005 0.000 2.306 5 Q HA 0.311 4.650 4.340 -0.002 0.000 0.241 5 Q C 0.553 176.567 176.000 0.024 0.000 0.948 5 Q CA -0.015 55.795 55.803 0.012 0.000 0.886 5 Q CB 0.736 29.479 28.738 0.008 0.000 1.227 5 Q HN 0.583 nan 8.270 nan 0.000 0.457 6 T N -2.227 112.342 114.554 0.025 0.000 2.943 6 T HA 0.562 4.911 4.350 -0.002 0.000 0.284 6 T C 0.430 175.151 174.700 0.036 0.000 1.015 6 T CA -0.878 61.245 62.100 0.038 0.000 1.042 6 T CB 1.064 69.952 68.868 0.033 0.000 1.055 6 T HN 0.556 nan 8.240 nan 0.000 0.500 7 M N 1.863 121.491 119.600 0.045 0.000 2.249 7 M HA 0.113 4.592 4.480 -0.002 0.000 0.340 7 M C -0.091 176.233 176.300 0.039 0.000 1.166 7 M CA 0.128 55.454 55.300 0.043 0.000 1.115 7 M CB 0.323 32.948 32.600 0.042 0.000 1.606 7 M HN 0.698 nan 8.290 nan 0.000 0.448 8 Q N 2.486 122.309 119.800 0.039 0.000 2.230 8 Q HA 0.233 4.572 4.340 -0.002 0.000 0.248 8 Q C -0.564 175.469 176.000 0.054 0.000 0.915 8 Q CA -0.708 55.117 55.803 0.036 0.000 0.900 8 Q CB 0.918 29.674 28.738 0.030 0.000 1.229 8 Q HN 0.763 nan 8.270 nan 0.000 0.439 9 D N 0.147 120.580 120.400 0.054 0.000 2.835 9 D HA -0.171 4.468 4.640 -0.002 0.000 0.230 9 D C -0.735 175.636 176.300 0.119 0.000 1.130 9 D CA 0.299 54.342 54.000 0.071 0.000 0.738 9 D CB -1.463 39.378 40.800 0.068 0.000 1.090 9 D HN 0.315 nan 8.370 nan 0.000 0.433 10 L N 1.661 122.958 121.223 0.124 0.000 2.562 10 L HA 0.157 4.496 4.340 -0.002 0.000 0.271 10 L C 0.309 177.295 176.870 0.193 0.000 1.167 10 L CA 0.329 55.286 54.840 0.194 0.000 0.917 10 L CB 0.558 42.719 42.059 0.170 0.000 1.187 10 L HN -0.040 nan 8.230 nan 0.000 0.482 11 D N 4.995 125.543 120.400 0.246 0.000 2.494 11 D HA 0.015 4.654 4.640 -0.002 0.000 0.217 11 D C 1.177 177.532 176.300 0.091 0.000 1.153 11 D CA 0.018 54.047 54.000 0.049 0.000 0.954 11 D CB 0.378 41.053 40.800 -0.207 0.000 1.034 11 D HN 0.691 nan 8.370 nan 0.000 0.518 12 L N 2.722 124.021 121.223 0.127 0.000 2.042 12 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 12 L C 1.768 178.692 176.870 0.091 0.000 1.076 12 L CA 1.205 56.134 54.840 0.150 0.000 0.749 12 L CB 0.078 42.240 42.059 0.172 0.000 0.893 12 L HN 0.418 nan 8.230 nan 0.000 0.432 13 Q N -0.152 119.671 119.800 0.039 0.000 2.226 13 Q HA -0.232 4.107 4.340 -0.002 0.000 0.204 13 Q C 1.788 177.797 176.000 0.015 0.000 0.975 13 Q CA 1.218 57.030 55.803 0.015 0.000 0.866 13 Q CB -0.215 28.520 28.738 -0.006 0.000 0.915 13 Q HN 0.635 nan 8.270 nan 0.000 0.440 14 E N 0.443 120.627 120.200 -0.026 0.000 2.418 14 E HA -0.081 4.268 4.350 -0.002 0.000 0.197 14 E C 1.728 178.472 176.600 0.240 0.000 1.026 14 E CA 0.725 57.097 56.400 -0.048 0.000 0.862 14 E CB 0.165 29.546 29.700 -0.532 0.000 0.799 14 E HN 0.266 nan 8.360 nan 0.000 0.518 15 V N -2.048 118.052 119.914 0.310 0.000 3.623 15 V HA 0.274 4.393 4.120 -0.002 0.000 0.271 15 V C 0.910 177.237 176.094 0.387 0.000 1.248 15 V CA 0.079 62.630 62.300 0.419 0.000 1.156 15 V CB -0.469 31.493 31.823 0.232 0.000 0.870 15 V HN 0.025 nan 8.190 nan 0.000 0.453 16 A N 0.621 123.554 122.820 0.188 0.000 2.520 16 A HA 0.590 4.909 4.320 -0.002 0.000 0.235 16 A C 1.096 178.723 177.584 0.071 0.000 1.065 16 A CA 0.999 53.103 52.037 0.112 0.000 0.764 16 A CB -0.746 18.277 19.000 0.038 0.000 1.002 16 A HN 2.129 nan 8.150 nan 0.000 0.502 17 G N 0.303 109.126 108.800 0.039 0.000 2.416 17 G HA2 0.111 4.070 3.960 -0.002 0.000 0.203 17 G HA3 0.111 4.070 3.960 -0.002 0.000 0.203 17 G C -0.125 174.704 174.900 -0.117 0.000 1.227 17 G CA -0.217 44.844 45.100 -0.065 0.000 1.041 17 G HN 1.281 nan 8.290 nan 0.000 0.546 18 T N 0.750 115.147 114.554 -0.261 0.000 2.869 18 T HA 0.552 4.901 4.350 -0.002 0.000 0.295 18 T C -0.648 173.749 174.700 -0.505 0.000 0.987 18 T CA 0.723 62.639 62.100 -0.306 0.000 1.109 18 T CB 0.614 69.310 68.868 -0.286 0.000 0.932 18 T HN 0.490 nan 8.240 nan 0.000 0.518 19 W N 1.223 122.312 121.300 -0.351 0.000 2.975 19 W HA 0.619 5.278 4.660 -0.001 0.000 0.342 19 W C -1.280 174.920 176.519 -0.532 0.000 1.168 19 W CA -0.950 56.223 57.345 -0.287 0.000 1.141 19 W CB 1.373 30.764 29.460 -0.115 0.000 1.445 19 W HN 0.544 nan 8.180 nan 0.000 0.560 20 Y N 0.248 120.736 120.300 0.313 0.000 2.462 20 Y HA 0.433 4.982 4.550 -0.002 0.000 0.346 20 Y C 0.193 176.216 175.900 0.206 0.000 0.976 20 Y CA -1.274 56.947 58.100 0.202 0.000 1.044 20 Y CB 2.083 40.623 38.460 0.133 0.000 1.230 20 Y HN 0.076 nan 8.280 nan 0.000 0.455 21 S N 3.286 119.166 115.700 0.300 0.000 2.405 21 S HA 0.160 4.629 4.470 -0.002 0.000 0.291 21 S C 0.903 175.648 174.600 0.242 0.000 1.137 21 S CA -0.429 57.889 58.200 0.197 0.000 1.061 21 S CB 0.207 63.466 63.200 0.099 0.000 1.001 21 S HN 0.700 nan 8.310 nan 0.000 0.507 22 L N 2.618 123.955 121.223 0.190 0.000 2.168 22 L HA 0.302 4.641 4.340 -0.002 0.000 0.203 22 L C 0.751 177.747 176.870 0.209 0.000 1.078 22 L CA 0.702 55.659 54.840 0.193 0.000 0.780 22 L CB -0.050 42.063 42.059 0.090 0.000 0.939 22 L HN 0.691 nan 8.230 nan 0.000 0.451 23 A N -0.464 122.361 122.820 0.009 0.000 2.572 23 A HA 0.706 5.025 4.320 -0.002 0.000 0.295 23 A C -1.079 176.443 177.584 -0.105 0.000 1.072 23 A CA -0.569 51.438 52.037 -0.050 0.000 0.691 23 A CB 1.816 20.696 19.000 -0.200 0.000 1.291 23 A HN 0.120 nan 8.150 nan 0.000 0.404 24 M N 0.470 120.151 119.600 0.136 0.000 2.550 24 M HA 0.740 5.219 4.480 -0.002 0.000 0.292 24 M C -0.424 176.031 176.300 0.259 0.000 1.221 24 M CA -0.465 54.939 55.300 0.175 0.000 0.873 24 M CB 2.597 35.297 32.600 0.167 0.000 1.727 24 M HN 1.167 nan 8.290 nan 0.000 0.459 25 A N 1.430 124.391 122.820 0.236 0.000 2.594 25 A HA 1.022 5.341 4.320 -0.002 0.000 0.295 25 A C -1.836 175.760 177.584 0.021 0.000 1.071 25 A CA -0.529 51.566 52.037 0.097 0.000 0.685 25 A CB 1.817 20.814 19.000 -0.006 0.000 1.285 25 A HN 1.067 nan 8.150 nan 0.000 0.405 26 A N -0.094 122.722 122.820 -0.006 0.000 2.594 26 A HA 0.705 5.024 4.320 -0.002 0.000 0.295 26 A C 0.764 178.345 177.584 -0.005 0.000 1.071 26 A CA 0.304 52.337 52.037 -0.006 0.000 0.685 26 A CB 0.637 19.648 19.000 0.017 0.000 1.285 26 A HN 2.061 nan 8.150 nan 0.000 0.405 27 S N -0.108 115.597 115.700 0.008 0.000 2.428 27 S HA -0.004 4.465 4.470 -0.002 0.000 0.230 27 S C 0.320 175.016 174.600 0.161 0.000 1.014 27 S CA 1.488 59.721 58.200 0.055 0.000 0.957 27 S CB -0.069 63.155 63.200 0.040 0.000 0.784 27 S HN 0.746 nan 8.310 nan 0.000 0.499 28 D N 0.018 120.473 120.400 0.092 0.000 2.502 28 D HA 0.407 5.046 4.640 -0.002 0.000 0.249 28 D C 0.941 177.277 176.300 0.061 0.000 1.092 28 D CA -0.686 53.358 54.000 0.074 0.000 0.839 28 D CB 1.299 42.122 40.800 0.040 0.000 1.264 28 D HN 0.115 nan 8.370 nan 0.000 0.511 29 I N 2.053 122.657 120.570 0.058 0.000 2.194 29 I HA -0.327 3.842 4.170 -0.002 0.000 0.246 29 I C 2.317 178.454 176.117 0.034 0.000 1.093 29 I CA 1.370 62.698 61.300 0.046 0.000 1.355 29 I CB -0.232 37.788 38.000 0.035 0.000 1.046 29 I HN 0.422 nan 8.210 nan 0.000 0.413 30 S N 1.272 116.988 115.700 0.025 0.000 2.419 30 S HA -0.129 4.340 4.470 -0.002 0.000 0.233 30 S C 1.948 176.564 174.600 0.026 0.000 1.016 30 S CA 0.874 59.088 58.200 0.023 0.000 0.974 30 S CB -0.875 62.334 63.200 0.016 0.000 0.786 30 S HN 0.446 nan 8.310 nan 0.000 0.492 31 L N -0.563 120.676 121.223 0.027 0.000 2.127 31 L HA -0.003 4.336 4.340 -0.002 0.000 0.211 31 L C 1.849 178.734 176.870 0.026 0.000 1.089 31 L CA 0.847 55.701 54.840 0.024 0.000 0.757 31 L CB -0.342 41.730 42.059 0.023 0.000 0.899 31 L HN 0.336 nan 8.230 nan 0.000 0.434 32 L N -1.841 119.402 121.223 0.035 0.000 2.920 32 L HA 0.106 4.445 4.340 -0.002 0.000 0.257 32 L C 1.327 178.236 176.870 0.064 0.000 1.150 32 L CA 0.685 55.553 54.840 0.046 0.000 0.959 32 L CB 0.100 42.192 42.059 0.055 0.000 1.321 32 L HN -0.034 nan 8.230 nan 0.000 0.555 33 D N -0.245 120.187 120.400 0.053 0.000 2.378 33 D HA -0.002 4.637 4.640 -0.002 0.000 0.222 33 D C 0.602 176.940 176.300 0.064 0.000 0.980 33 D CA 0.576 54.609 54.000 0.054 0.000 0.907 33 D CB 0.442 41.265 40.800 0.039 0.000 0.899 33 D HN 0.374 nan 8.370 nan 0.000 0.527 34 S N -2.181 113.562 115.700 0.072 0.000 2.671 34 S HA 0.358 4.827 4.470 -0.002 0.000 0.277 34 S C 0.556 175.217 174.600 0.101 0.000 1.165 34 S CA -0.884 57.363 58.200 0.079 0.000 0.822 34 S CB 1.390 64.625 63.200 0.058 0.000 1.150 34 S HN -0.123 nan 8.310 nan 0.000 0.479 35 E N 0.592 120.860 120.200 0.113 0.000 2.418 35 E HA -0.016 4.333 4.350 -0.002 0.000 0.197 35 E C 1.215 177.877 176.600 0.103 0.000 1.026 35 E CA 0.915 57.399 56.400 0.140 0.000 0.862 35 E CB 0.081 29.874 29.700 0.156 0.000 0.799 35 E HN 0.657 nan 8.360 nan 0.000 0.518 36 S N -0.581 115.163 115.700 0.073 0.000 2.572 36 S HA 0.370 4.839 4.470 -0.002 0.000 0.228 36 S C 0.567 175.194 174.600 0.044 0.000 0.963 36 S CA -0.338 57.895 58.200 0.055 0.000 0.939 36 S CB 0.535 63.762 63.200 0.045 0.000 0.804 36 S HN 0.169 nan 8.310 nan 0.000 0.480 37 A N 3.202 126.049 122.820 0.045 0.000 2.462 37 A HA 0.491 4.810 4.320 -0.002 0.000 0.243 37 A C -0.581 177.016 177.584 0.023 0.000 1.076 37 A CA -1.266 50.791 52.037 0.034 0.000 0.773 37 A CB 0.104 19.126 19.000 0.038 0.000 1.010 37 A HN 0.375 nan 8.150 nan 0.000 0.493 38 P HA -0.163 nan 4.420 nan 0.000 0.216 38 P C 0.841 178.145 177.300 0.008 0.000 1.150 38 P CA 1.380 64.489 63.100 0.016 0.000 0.843 38 P CB 0.024 31.734 31.700 0.017 0.000 0.787 39 L N -1.957 119.267 121.223 0.002 0.000 2.628 39 L HA 0.231 4.570 4.340 -0.002 0.000 0.229 39 L C 1.340 178.176 176.870 -0.057 0.000 1.137 39 L CA -0.389 54.444 54.840 -0.012 0.000 0.909 39 L CB -0.357 41.702 42.059 -0.001 0.000 1.137 39 L HN -0.202 nan 8.230 nan 0.000 0.470 40 R N 2.260 122.721 120.500 -0.065 0.000 3.247 40 R HA 0.182 4.521 4.340 -0.002 0.000 0.212 40 R C -0.815 175.334 176.300 -0.251 0.000 1.604 40 R CA 0.029 56.026 56.100 -0.171 0.000 1.279 40 R CB -0.350 29.916 30.300 -0.058 0.000 1.277 40 R HN 0.098 nan 8.270 nan 0.000 0.669 41 V N 0.414 120.138 119.914 -0.317 0.000 2.588 41 V HA 0.530 4.649 4.120 -0.002 0.000 0.304 41 V C -0.996 174.908 176.094 -0.318 0.000 1.042 41 V CA -1.208 60.971 62.300 -0.201 0.000 0.877 41 V CB 1.471 33.268 31.823 -0.044 0.000 0.996 41 V HN 0.306 nan 8.190 nan 0.000 0.425 42 Y N 2.668 122.936 120.300 -0.053 0.000 2.335 42 Y HA 0.621 5.170 4.550 -0.002 0.000 0.339 42 Y C 0.455 176.343 175.900 -0.020 0.000 0.987 42 Y CA -0.841 57.218 58.100 -0.068 0.000 1.140 42 Y CB 1.892 40.284 38.460 -0.113 0.000 1.173 42 Y HN 0.579 nan 8.280 nan 0.000 0.486 43 V N 4.423 124.411 119.914 0.124 0.000 2.555 43 V HA 0.025 4.144 4.120 -0.002 0.000 0.286 43 V C 0.688 176.813 176.094 0.052 0.000 1.044 43 V CA -0.017 62.324 62.300 0.068 0.000 1.026 43 V CB 1.010 32.862 31.823 0.048 0.000 0.981 43 V HN 0.971 nan 8.190 nan 0.000 0.480 44 E N 2.870 123.074 120.200 0.007 0.000 2.372 44 E HA 0.293 4.642 4.350 -0.002 0.000 0.201 44 E C 0.463 177.026 176.600 -0.061 0.000 0.938 44 E CA -0.184 56.184 56.400 -0.055 0.000 0.944 44 E CB 1.084 30.758 29.700 -0.043 0.000 0.937 44 E HN 0.705 nan 8.360 nan 0.000 0.495 45 E N 0.344 120.540 120.200 -0.006 0.000 2.363 45 E HA 0.343 4.692 4.350 -0.002 0.000 0.281 45 E C -1.973 174.643 176.600 0.027 0.000 0.953 45 E CA -0.794 55.624 56.400 0.029 0.000 0.778 45 E CB 1.716 31.406 29.700 -0.018 0.000 1.220 45 E HN -0.031 nan 8.360 nan 0.000 0.431 46 L N 3.286 124.568 121.223 0.099 0.000 2.313 46 L HA 0.478 4.817 4.340 -0.002 0.000 0.283 46 L C -0.564 176.309 176.870 0.005 0.000 1.013 46 L CA -0.335 54.500 54.840 -0.008 0.000 0.816 46 L CB 1.340 43.395 42.059 -0.006 0.000 1.236 46 L HN 0.453 nan 8.230 nan 0.000 0.419 47 K N 4.814 125.181 120.400 -0.055 0.000 2.624 47 K HA 0.374 4.693 4.320 -0.002 0.000 0.200 47 K C -2.497 174.067 176.600 -0.060 0.000 1.036 47 K CA -1.633 54.629 56.287 -0.042 0.000 1.029 47 K CB 1.573 34.048 32.500 -0.042 0.000 1.317 47 K HN 0.274 nan 8.250 nan 0.000 0.555 48 P HA -0.040 nan 4.420 nan 0.000 0.268 48 P C -0.015 177.270 177.300 -0.025 0.000 1.208 48 P CA 0.084 63.156 63.100 -0.047 0.000 0.777 48 P CB 0.612 32.303 31.700 -0.015 0.000 0.875 49 T N -1.008 113.538 114.554 -0.014 0.000 2.952 49 T HA 0.443 4.792 4.350 -0.002 0.000 0.286 49 T C -2.038 172.668 174.700 0.010 0.000 1.024 49 T CA -2.292 59.806 62.100 -0.003 0.000 1.029 49 T CB 1.049 69.916 68.868 -0.001 0.000 1.094 49 T HN 0.065 nan 8.240 nan 0.000 0.515 50 P HA -0.060 nan 4.420 nan 0.000 0.217 50 P C 0.862 178.173 177.300 0.017 0.000 1.148 50 P CA 1.012 64.118 63.100 0.010 0.000 0.828 50 P CB 0.028 31.731 31.700 0.005 0.000 0.783 51 E N -1.728 118.485 120.200 0.022 0.000 2.427 51 E HA 0.153 4.502 4.350 -0.002 0.000 0.196 51 E C 1.507 178.135 176.600 0.046 0.000 1.028 51 E CA 0.930 57.347 56.400 0.029 0.000 0.864 51 E CB -0.753 28.963 29.700 0.027 0.000 0.813 51 E HN 0.219 nan 8.360 nan 0.000 0.514 52 G N 0.390 109.227 108.800 0.061 0.000 2.159 52 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.227 52 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.227 52 G C -0.209 174.806 174.900 0.190 0.000 0.986 52 G CA 0.069 45.234 45.100 0.108 0.000 0.651 52 G HN 0.227 nan 8.290 nan 0.000 0.523 53 D N -0.607 119.871 120.400 0.130 0.000 2.506 53 D HA 0.640 5.279 4.640 -0.002 0.000 0.272 53 D C -0.173 176.113 176.300 -0.023 0.000 1.214 53 D CA -0.227 53.858 54.000 0.142 0.000 1.067 53 D CB 1.804 42.654 40.800 0.084 0.000 1.117 53 D HN 0.269 nan 8.370 nan 0.000 0.578 54 L N 0.553 121.668 121.223 -0.180 0.000 2.491 54 L HA 0.221 4.560 4.340 -0.002 0.000 0.267 54 L C -0.674 176.043 176.870 -0.255 0.000 0.971 54 L CA -0.409 54.225 54.840 -0.343 0.000 0.857 54 L CB 1.677 43.262 42.059 -0.790 0.000 1.226 54 L HN 0.318 nan 8.230 nan 0.000 0.408 55 E N 4.735 124.833 120.200 -0.170 0.000 2.283 55 E HA 0.543 4.892 4.350 -0.002 0.000 0.278 55 E C -1.217 175.288 176.600 -0.157 0.000 1.027 55 E CA -0.485 55.835 56.400 -0.132 0.000 0.843 55 E CB 1.033 30.685 29.700 -0.081 0.000 1.062 55 E HN 0.678 nan 8.360 nan 0.000 0.401 56 I N 5.531 126.010 120.570 -0.151 0.000 2.410 56 I HA 0.245 4.414 4.170 -0.002 0.000 0.286 56 I C -0.653 175.405 176.117 -0.100 0.000 1.009 56 I CA -0.577 60.624 61.300 -0.166 0.000 1.111 56 I CB 1.258 39.119 38.000 -0.232 0.000 1.262 56 I HN 0.407 nan 8.210 nan 0.000 0.443 57 L N 7.288 128.467 121.223 -0.075 0.000 2.295 57 L HA 0.647 4.986 4.340 -0.002 0.000 0.285 57 L C -0.638 176.216 176.870 -0.026 0.000 1.035 57 L CA -0.573 54.241 54.840 -0.043 0.000 0.806 57 L CB 1.296 43.335 42.059 -0.033 0.000 1.214 57 L HN 0.445 nan 8.230 nan 0.000 0.426 58 L N 2.636 123.855 121.223 -0.006 0.000 2.376 58 L HA 0.538 4.877 4.340 -0.002 0.000 0.258 58 L C -0.675 176.221 176.870 0.043 0.000 1.013 58 L CA -0.587 54.268 54.840 0.024 0.000 0.822 58 L CB 2.309 44.381 42.059 0.021 0.000 1.388 58 L HN 0.526 nan 8.230 nan 0.000 0.413 59 Q N 1.694 121.547 119.800 0.089 0.000 2.312 59 Q HA 0.478 4.817 4.340 -0.002 0.000 0.263 59 Q C -1.299 174.800 176.000 0.164 0.000 0.995 59 Q CA -0.718 55.139 55.803 0.090 0.000 0.853 59 Q CB 2.016 30.778 28.738 0.040 0.000 1.300 59 Q HN 0.470 nan 8.270 nan 0.000 0.448 68 Q N 1.189 120.997 119.800 0.013 0.000 2.215 68 Q HA 0.713 5.052 4.340 -0.002 0.000 0.256 68 Q C -0.792 175.214 176.000 0.011 0.000 0.972 68 Q CA -0.714 55.096 55.803 0.012 0.000 0.889 68 Q CB 1.262 30.003 28.738 0.004 0.000 1.281 68 Q HN 0.554 nan 8.270 nan 0.000 0.456 69 K N 2.293 122.698 120.400 0.009 0.000 2.501 69 K HA 0.349 4.668 4.320 -0.002 0.000 0.252 69 K C -1.996 174.600 176.600 -0.007 0.000 0.934 69 K CA -0.538 55.751 56.287 0.004 0.000 0.797 69 K CB 1.943 34.450 32.500 0.011 0.000 1.270 69 K HN 0.665 nan 8.250 nan 0.000 0.431 70 K N 5.058 125.451 120.400 -0.012 0.000 2.413 70 K HA 0.481 4.800 4.320 -0.002 0.000 0.257 70 K C -1.011 175.574 176.600 -0.026 0.000 0.946 70 K CA -0.530 55.743 56.287 -0.022 0.000 0.823 70 K CB 0.923 33.411 32.500 -0.019 0.000 1.109 70 K HN 0.540 nan 8.250 nan 0.000 0.427 71 I N 6.139 126.685 120.570 -0.041 0.000 2.436 71 I HA 0.344 4.513 4.170 -0.002 0.000 0.289 71 I C -0.455 175.626 176.117 -0.060 0.000 1.010 71 I CA -0.885 60.389 61.300 -0.043 0.000 1.098 71 I CB 1.793 39.765 38.000 -0.048 0.000 1.266 71 I HN 0.520 nan 8.210 nan 0.000 0.434 72 I N 5.842 126.387 120.570 -0.042 0.000 2.321 72 I HA 0.446 4.615 4.170 -0.002 0.000 0.291 72 I C 0.349 176.446 176.117 -0.033 0.000 0.998 72 I CA -0.467 60.805 61.300 -0.047 0.000 1.227 72 I CB 1.578 39.563 38.000 -0.025 0.000 1.368 72 I HN 0.563 nan 8.210 nan 0.000 0.466 73 A N 6.892 129.672 122.820 -0.068 0.000 2.252 73 A HA 0.455 4.774 4.320 -0.002 0.000 0.309 73 A C -0.114 177.545 177.584 0.125 0.000 1.285 73 A CA -0.643 51.389 52.037 -0.008 0.000 0.900 73 A CB 0.268 19.173 19.000 -0.158 0.000 1.157 73 A HN 0.616 nan 8.150 nan 0.000 0.536 74 E N 2.432 122.743 120.200 0.184 0.000 2.283 74 E HA 0.176 4.525 4.350 -0.002 0.000 0.278 74 E C 0.030 176.793 176.600 0.271 0.000 1.027 74 E CA -0.424 56.089 56.400 0.188 0.000 0.843 74 E CB 1.182 30.939 29.700 0.095 0.000 1.062 74 E HN 0.760 nan 8.360 nan 0.000 0.401 75 K N 0.642 121.180 120.400 0.229 0.000 2.397 75 K HA 0.181 4.500 4.320 -0.002 0.000 0.265 75 K C 0.333 176.877 176.600 -0.094 0.000 0.982 75 K CA -0.197 56.098 56.287 0.013 0.000 0.931 75 K CB 0.244 32.764 32.500 0.034 0.000 0.943 75 K HN 0.574 nan 8.250 nan 0.000 0.501 76 T N -2.201 112.217 114.554 -0.227 0.000 2.716 76 T HA 0.207 4.556 4.350 -0.002 0.000 0.286 76 T C 0.536 175.144 174.700 -0.154 0.000 1.052 76 T CA -0.880 61.125 62.100 -0.158 0.000 1.024 76 T CB 1.321 70.091 68.868 -0.163 0.000 1.349 76 T HN 0.639 nan 8.240 nan 0.000 0.525 77 E N 0.426 120.562 120.200 -0.107 0.000 2.347 77 E HA 0.100 4.449 4.350 -0.002 0.000 0.196 77 E C 0.083 176.623 176.600 -0.100 0.000 1.008 77 E CA 0.379 56.728 56.400 -0.084 0.000 0.852 77 E CB 0.105 29.772 29.700 -0.055 0.000 0.783 77 E HN 0.460 nan 8.360 nan 0.000 0.505 78 S N 1.900 117.517 115.700 -0.138 0.000 2.452 78 S HA 0.132 4.601 4.470 -0.002 0.000 0.284 78 S C -1.980 172.478 174.600 -0.236 0.000 1.171 78 S CA -1.249 56.865 58.200 -0.143 0.000 1.064 78 S CB 1.327 64.454 63.200 -0.123 0.000 0.967 78 S HN -0.026 nan 8.310 nan 0.000 0.484 79 P HA 0.010 nan 4.420 nan 0.000 0.222 79 P C 0.680 177.865 177.300 -0.192 0.000 1.147 79 P CA 0.563 63.567 63.100 -0.161 0.000 0.790 79 P CB 0.176 31.855 31.700 -0.035 0.000 0.780 80 A N -1.226 121.506 122.820 -0.147 0.000 2.430 80 A HA 0.143 4.462 4.320 -0.002 0.000 0.243 80 A C 0.420 177.979 177.584 -0.041 0.000 1.254 80 A CA -0.008 52.030 52.037 0.001 0.000 0.914 80 A CB -0.111 18.923 19.000 0.057 0.000 0.998 80 A HN 0.110 nan 8.150 nan 0.000 0.515 81 E N -0.734 119.266 120.200 -0.334 0.000 2.199 81 E HA 0.631 4.980 4.350 -0.002 0.000 0.269 81 E C -1.689 174.577 176.600 -0.557 0.000 0.899 81 E CA -0.486 55.780 56.400 -0.223 0.000 0.772 81 E CB 1.754 31.379 29.700 -0.126 0.000 1.155 81 E HN 0.282 nan 8.360 nan 0.000 0.408 82 F N 0.976 120.927 119.950 0.001 0.000 2.603 82 F HA 0.417 4.943 4.527 -0.002 0.000 0.317 82 F C -0.017 175.782 175.800 -0.001 0.000 1.066 82 F CA -1.148 56.848 58.000 -0.007 0.000 0.941 82 F CB 1.685 40.671 39.000 -0.023 0.000 1.291 82 F HN 0.168 nan 8.300 nan 0.000 0.472 83 K N 2.674 123.181 120.400 0.177 0.000 2.159 83 K HA 0.791 5.110 4.320 -0.002 0.000 0.266 83 K C -1.142 175.515 176.600 0.095 0.000 0.975 83 K CA -0.353 55.996 56.287 0.104 0.000 0.865 83 K CB 0.855 33.390 32.500 0.058 0.000 1.087 83 K HN 0.620 nan 8.250 nan 0.000 0.446 84 I N -1.376 119.235 120.570 0.068 0.000 3.239 84 I HA 0.645 4.814 4.170 -0.002 0.000 0.314 84 I C -1.081 175.056 176.117 0.035 0.000 1.126 84 I CA -0.888 60.439 61.300 0.046 0.000 0.973 84 I CB 2.457 40.480 38.000 0.038 0.000 1.252 84 I HN 0.483 nan 8.210 nan 0.000 0.463 85 D N 2.115 122.530 120.400 0.025 0.000 2.621 85 D HA 0.738 5.377 4.640 -0.002 0.000 0.274 85 D C -1.125 175.185 176.300 0.017 0.000 1.215 85 D CA 0.044 54.056 54.000 0.020 0.000 0.810 85 D CB 1.025 41.836 40.800 0.017 0.000 1.248 85 D HN 1.074 nan 8.370 nan 0.000 0.517 86 A N 1.261 124.092 122.820 0.019 0.000 2.590 86 A HA 0.526 4.845 4.320 -0.002 0.000 0.294 86 A C 0.022 177.619 177.584 0.021 0.000 1.046 86 A CA -0.572 51.474 52.037 0.016 0.000 0.684 86 A CB 0.434 19.441 19.000 0.011 0.000 1.279 86 A HN 0.484 nan 8.150 nan 0.000 0.415 87 L N 0.857 122.091 121.223 0.019 0.000 4.001 87 L HA -0.259 4.080 4.340 -0.002 0.000 0.413 87 L C 0.121 177.004 176.870 0.022 0.000 1.185 87 L CA 0.842 55.695 54.840 0.022 0.000 0.963 87 L CB -1.481 40.594 42.059 0.027 0.000 1.976 87 L HN 0.964 nan 8.230 nan 0.000 0.939 88 D N -0.290 120.122 120.400 0.020 0.000 2.811 88 D HA -0.154 4.485 4.640 -0.002 0.000 0.231 88 D C 0.590 176.905 176.300 0.024 0.000 1.157 88 D CA 1.625 55.637 54.000 0.020 0.000 0.716 88 D CB -0.170 40.640 40.800 0.018 0.000 1.077 88 D HN 0.599 nan 8.370 nan 0.000 0.428 89 E N -0.686 119.531 120.200 0.029 0.000 2.320 89 E HA 0.483 4.832 4.350 -0.002 0.000 0.264 89 E C 1.072 177.694 176.600 0.037 0.000 0.923 89 E CA -0.572 55.849 56.400 0.036 0.000 0.796 89 E CB 1.208 30.937 29.700 0.048 0.000 1.262 89 E HN 0.214 nan 8.360 nan 0.000 0.428 90 N N -0.559 118.166 118.700 0.041 0.000 2.118 90 N HA 0.084 4.823 4.740 -0.002 0.000 0.226 90 N C -0.348 175.194 175.510 0.054 0.000 1.305 90 N CA -0.100 52.975 53.050 0.042 0.000 0.890 90 N CB 1.018 39.523 38.487 0.031 0.000 1.118 90 N HN 0.034 nan 8.380 nan 0.000 0.511 91 K N 0.621 121.061 120.400 0.066 0.000 2.464 91 K HA 0.495 4.813 4.320 -0.002 0.000 0.253 91 K C -1.566 175.105 176.600 0.118 0.000 0.933 91 K CA -0.640 55.698 56.287 0.084 0.000 0.801 91 K CB 3.358 35.896 32.500 0.064 0.000 1.271 91 K HN -0.129 nan 8.250 nan 0.000 0.430 92 V N 4.215 124.227 119.914 0.163 0.000 2.495 92 V HA 0.475 4.594 4.120 -0.002 0.000 0.298 92 V C -0.892 175.350 176.094 0.247 0.000 1.031 92 V CA -0.931 61.491 62.300 0.203 0.000 0.871 92 V CB 1.785 33.685 31.823 0.128 0.000 0.988 92 V HN 0.469 nan 8.190 nan 0.000 0.432 93 L N 5.372 126.740 121.223 0.241 0.000 2.381 93 L HA 0.578 4.917 4.340 -0.002 0.000 0.274 93 L C -0.260 176.744 176.870 0.223 0.000 0.988 93 L CA -0.588 54.372 54.840 0.200 0.000 0.824 93 L CB 1.872 44.008 42.059 0.128 0.000 1.263 93 L HN 0.338 nan 8.230 nan 0.000 0.410 94 V N 4.768 124.803 119.914 0.202 0.000 2.364 94 V HA 0.182 4.301 4.120 -0.002 0.000 0.272 94 V C 1.089 177.251 176.094 0.113 0.000 1.036 94 V CA -0.318 62.077 62.300 0.159 0.000 0.880 94 V CB 1.718 33.617 31.823 0.126 0.000 0.991 94 V HN 0.567 nan 8.190 nan 0.000 0.460 95 L N 2.848 124.139 121.223 0.113 0.000 2.127 95 L HA 0.324 4.663 4.340 -0.002 0.000 0.203 95 L C 0.655 177.570 176.870 0.076 0.000 1.080 95 L CA 1.401 56.295 54.840 0.090 0.000 0.768 95 L CB -0.366 41.753 42.059 0.099 0.000 0.924 95 L HN 0.829 nan 8.230 nan 0.000 0.444 96 D N -2.937 117.506 120.400 0.072 0.000 2.722 96 D HA 0.406 5.045 4.640 -0.002 0.000 0.231 96 D C -1.089 175.170 176.300 -0.068 0.000 1.218 96 D CA -0.150 53.884 54.000 0.056 0.000 0.753 96 D CB 1.524 42.437 40.800 0.188 0.000 1.471 96 D HN -0.110 nan 8.370 nan 0.000 0.455 97 T N 0.275 114.638 114.554 -0.318 0.000 2.802 97 T HA 0.465 4.814 4.350 -0.002 0.000 0.311 97 T C -1.333 172.841 174.700 -0.876 0.000 1.405 97 T CA -0.443 61.201 62.100 -0.761 0.000 1.016 97 T CB 1.174 69.637 68.868 -0.676 0.000 1.352 97 T HN 0.393 nan 8.240 nan 0.000 0.498 98 D N 0.801 120.618 120.400 -0.972 0.000 2.479 98 D HA 0.178 4.817 4.640 -0.002 0.000 0.218 98 D C 0.632 176.824 176.300 -0.179 0.000 1.177 98 D CA -0.175 53.560 54.000 -0.442 0.000 0.830 98 D CB -0.329 40.386 40.800 -0.141 0.000 1.014 98 D HN 0.633 nan 8.370 nan 0.000 0.503 99 Y N 0.380 120.673 120.300 -0.011 0.000 2.884 99 Y HA -0.372 4.177 4.550 -0.001 0.000 0.483 99 Y C 1.642 177.592 175.900 0.084 0.000 1.209 99 Y CA 1.690 59.863 58.100 0.123 0.000 2.681 99 Y CB -1.408 37.085 38.460 0.055 0.000 0.894 99 Y HN 0.129 nan 8.280 nan 0.000 0.529 100 K N -0.029 120.469 120.400 0.163 0.000 2.356 100 K HA 0.145 4.464 4.320 -0.002 0.000 0.195 100 K C 1.064 177.665 176.600 0.002 0.000 1.037 100 K CA 1.034 57.351 56.287 0.050 0.000 1.014 100 K CB 0.043 32.586 32.500 0.072 0.000 0.815 100 K HN 0.453 nan 8.250 nan 0.000 0.507 101 N N -0.892 117.858 118.700 0.084 0.000 2.559 101 N HA 0.032 4.771 4.740 -0.002 0.000 0.247 101 N C -0.257 175.474 175.510 0.369 0.000 1.063 101 N CA 0.331 53.484 53.050 0.171 0.000 0.876 101 N CB 0.686 39.314 38.487 0.236 0.000 1.608 101 N HN 0.062 nan 8.380 nan 0.000 0.467 102 Y N -0.128 120.377 120.300 0.341 0.000 2.588 102 Y HA 0.793 5.342 4.550 -0.001 0.000 0.343 102 Y C -1.487 174.554 175.900 0.235 0.000 1.065 102 Y CA -1.255 57.066 58.100 0.368 0.000 1.038 102 Y CB 1.412 39.971 38.460 0.164 0.000 1.297 102 Y HN -0.112 nan 8.280 nan 0.000 0.467 103 L N 3.508 124.763 121.223 0.054 0.000 2.493 103 L HA 0.635 4.974 4.340 -0.002 0.000 0.265 103 L C -2.117 174.746 176.870 -0.011 0.000 0.954 103 L CA -0.687 53.994 54.840 -0.265 0.000 0.844 103 L CB 1.981 43.478 42.059 -0.936 0.000 1.302 103 L HN 0.824 nan 8.230 nan 0.000 0.405 104 L N 5.306 126.586 121.223 0.096 0.000 2.341 104 L HA 0.655 4.994 4.340 -0.002 0.000 0.278 104 L C -0.844 176.141 176.870 0.192 0.000 1.005 104 L CA -0.616 54.317 54.840 0.155 0.000 0.818 104 L CB 1.526 43.730 42.059 0.243 0.000 1.259 104 L HN 0.590 nan 8.230 nan 0.000 0.418 105 F N 0.941 120.897 119.950 0.010 0.000 2.664 105 F HA 0.865 5.391 4.527 -0.001 0.000 0.317 105 F C -0.964 174.870 175.800 0.056 0.000 1.108 105 F CA -1.133 56.870 58.000 0.006 0.000 0.957 105 F CB 1.307 40.267 39.000 -0.067 0.000 1.365 105 F HN 0.343 nan 8.300 nan 0.000 0.475 106 c N 1.744 120.392 118.600 0.080 0.000 2.889 106 c HA 0.818 5.387 4.570 -0.002 0.000 0.307 106 c C -0.550 173.640 174.090 0.167 0.000 1.251 106 c CA -0.818 55.500 56.329 -0.018 0.000 1.593 106 c CB 1.895 44.408 42.510 0.006 0.000 2.104 106 c HN 0.896 nan 8.230 nan 0.000 0.476 107 M N 1.909 121.569 119.600 0.099 0.000 2.530 107 M HA 0.581 5.060 4.480 -0.002 0.000 0.307 107 M C -0.748 175.591 176.300 0.065 0.000 1.161 107 M CA -0.097 55.279 55.300 0.128 0.000 0.903 107 M CB 2.233 34.917 32.600 0.141 0.000 1.711 107 M HN 0.921 nan 8.290 nan 0.000 0.451 108 E N 0.812 121.049 120.200 0.062 0.000 2.430 108 E HA 0.411 4.760 4.350 -0.002 0.000 0.279 108 E C -1.516 175.108 176.600 0.038 0.000 1.003 108 E CA -1.117 55.307 56.400 0.040 0.000 0.801 108 E CB 1.519 31.237 29.700 0.031 0.000 1.313 108 E HN 0.480 nan 8.360 nan 0.000 0.459 109 N N 0.746 119.463 118.700 0.029 0.000 2.527 109 N HA 0.228 4.967 4.740 -0.002 0.000 0.236 109 N C 0.371 175.894 175.510 0.021 0.000 0.999 109 N CA 0.243 53.309 53.050 0.025 0.000 0.935 109 N CB 1.391 39.891 38.487 0.022 0.000 1.132 109 N HN 0.676 nan 8.380 nan 0.000 0.511 110 A N 3.413 126.246 122.820 0.021 0.000 2.093 110 A HA -0.152 4.167 4.320 -0.002 0.000 0.222 110 A C 1.822 179.413 177.584 0.012 0.000 1.162 110 A CA 2.058 54.105 52.037 0.016 0.000 0.655 110 A CB -0.360 18.650 19.000 0.016 0.000 0.805 110 A HN 0.698 nan 8.150 nan 0.000 0.461 111 A N -1.198 121.630 122.820 0.012 0.000 2.132 111 A HA 0.289 4.608 4.320 -0.002 0.000 0.213 111 A C 1.243 178.833 177.584 0.009 0.000 1.154 111 A CA 1.462 53.505 52.037 0.010 0.000 0.753 111 A CB -0.181 18.824 19.000 0.009 0.000 0.826 111 A HN 0.811 nan 8.150 nan 0.000 0.469 112 T N -3.689 110.872 114.554 0.011 0.000 3.734 112 T HA 0.392 4.741 4.350 -0.002 0.000 0.238 112 T C -2.320 172.387 174.700 0.013 0.000 1.205 112 T CA -1.015 61.091 62.100 0.011 0.000 1.606 112 T CB 1.070 69.945 68.868 0.011 0.000 0.832 112 T HN -0.021 nan 8.240 nan 0.000 0.655 113 P HA -0.034 nan 4.420 nan 0.000 0.215 113 P C 2.093 179.401 177.300 0.014 0.000 1.157 113 P CA 1.338 64.445 63.100 0.012 0.000 0.868 113 P CB -0.326 31.378 31.700 0.008 0.000 0.788 114 G N -0.454 108.355 108.800 0.015 0.000 2.516 114 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.221 114 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.221 114 G C 1.406 176.324 174.900 0.030 0.000 1.107 114 G CA 0.678 45.793 45.100 0.025 0.000 0.747 114 G HN 0.282 nan 8.290 nan 0.000 0.567 115 Q N -0.301 119.512 119.800 0.022 0.000 2.247 115 Q HA 0.139 4.478 4.340 -0.002 0.000 0.211 115 Q C 1.848 177.861 176.000 0.021 0.000 0.861 115 Q CA 0.877 56.693 55.803 0.021 0.000 0.949 115 Q CB 0.923 29.670 28.738 0.015 0.000 1.115 115 Q HN 0.642 nan 8.270 nan 0.000 0.507 116 S N -1.805 113.907 115.700 0.020 0.000 2.617 116 S HA 0.111 4.580 4.470 -0.002 0.000 0.278 116 S C 0.292 174.902 174.600 0.016 0.000 1.082 116 S CA -0.427 57.784 58.200 0.019 0.000 1.228 116 S CB 0.059 63.271 63.200 0.020 0.000 1.130 116 S HN 0.133 nan 8.310 nan 0.000 0.621 117 L N 3.628 124.857 121.223 0.010 0.000 2.477 117 L HA 0.654 4.993 4.340 -0.002 0.000 0.272 117 L C -0.153 176.710 176.870 -0.011 0.000 1.157 117 L CA 0.343 55.182 54.840 -0.001 0.000 0.889 117 L CB 0.170 42.221 42.059 -0.013 0.000 1.158 117 L HN 0.449 nan 8.230 nan 0.000 0.473 118 A N 5.005 127.814 122.820 -0.017 0.000 2.408 118 A HA 0.716 5.035 4.320 -0.002 0.000 0.295 118 A C -0.922 176.609 177.584 -0.088 0.000 1.040 118 A CA -0.589 51.429 52.037 -0.033 0.000 0.707 118 A CB 0.910 19.899 19.000 -0.018 0.000 1.235 118 A HN 0.740 nan 8.150 nan 0.000 0.418 119 c N 1.018 119.572 118.600 -0.076 0.000 2.667 119 c HA 0.868 5.437 4.570 -0.002 0.000 0.323 119 c C -0.186 173.867 174.090 -0.061 0.000 1.214 119 c CA -0.562 55.695 56.329 -0.120 0.000 1.721 119 c CB 1.705 44.221 42.510 0.010 0.000 2.275 119 c HN 0.911 nan 8.230 nan 0.000 0.491 120 Q N 0.422 119.988 119.800 -0.391 0.000 2.421 120 Q HA 0.694 5.032 4.340 -0.002 0.000 0.280 120 Q C -1.151 174.455 176.000 -0.656 0.000 1.085 120 Q CA -0.515 54.972 55.803 -0.526 0.000 0.807 120 Q CB 2.483 30.894 28.738 -0.546 0.000 1.405 120 Q HN 0.852 nan 8.270 nan 0.000 0.419 121 A N 2.513 124.761 122.820 -0.954 0.000 2.271 121 A HA 0.661 4.980 4.320 -0.002 0.000 0.317 121 A C -0.759 176.717 177.584 -0.181 0.000 1.245 121 A CA -0.505 51.176 52.037 -0.593 0.000 0.857 121 A CB 0.400 18.911 19.000 -0.814 0.000 1.175 121 A HN 0.602 nan 8.150 nan 0.000 0.512 122 L N 2.922 124.143 121.223 -0.003 0.000 2.331 122 L HA 0.766 5.105 4.340 -0.002 0.000 0.275 122 L C -0.175 176.935 176.870 0.399 0.000 1.022 122 L CA -1.026 53.913 54.840 0.165 0.000 0.812 122 L CB 1.791 43.838 42.059 -0.019 0.000 1.257 122 L HN 0.604 nan 8.230 nan 0.000 0.435 123 V N -0.844 119.397 119.914 0.545 0.000 3.040 123 V HA 0.544 4.663 4.120 -0.002 0.000 0.312 123 V C 0.533 176.912 176.094 0.474 0.000 1.115 123 V CA -0.954 61.668 62.300 0.537 0.000 0.998 123 V CB 2.234 34.242 31.823 0.308 0.000 1.042 123 V HN 0.663 nan 8.190 nan 0.000 0.433 124 R N 0.873 121.450 120.500 0.129 0.000 2.153 124 R HA 0.116 4.455 4.340 -0.002 0.000 0.218 124 R C 1.034 177.404 176.300 0.117 0.000 1.072 124 R CA 1.311 57.297 56.100 -0.189 0.000 0.990 124 R CB -0.279 29.809 30.300 -0.352 0.000 0.889 124 R HN 1.008 nan 8.270 nan 0.000 0.452 125 T N -2.536 112.119 114.554 0.168 0.000 2.949 125 T HA 0.307 4.656 4.350 -0.002 0.000 0.287 125 T C 0.195 174.820 174.700 -0.125 0.000 1.034 125 T CA -0.775 61.376 62.100 0.084 0.000 1.018 125 T CB 1.851 70.726 68.868 0.012 0.000 1.135 125 T HN -0.062 nan 8.240 nan 0.000 0.532 126 Q N 1.120 120.676 119.800 -0.406 0.000 3.179 126 Q HA 0.289 4.628 4.340 -0.002 0.000 0.328 126 Q C -0.504 175.381 176.000 -0.191 0.000 1.336 126 Q CA 0.026 55.537 55.803 -0.488 0.000 0.939 126 Q CB -0.221 28.196 28.738 -0.536 0.000 1.658 126 Q HN 0.413 nan 8.270 nan 0.000 0.486 127 M N 0.717 120.261 119.600 -0.094 0.000 2.518 127 M HA 0.298 4.777 4.480 -0.002 0.000 0.300 127 M C -0.610 175.693 176.300 0.005 0.000 1.175 127 M CA -0.977 54.303 55.300 -0.034 0.000 0.890 127 M CB 2.236 34.826 32.600 -0.016 0.000 1.710 127 M HN 0.080 nan 8.290 nan 0.000 0.453 128 V N 2.570 122.491 119.914 0.011 0.000 2.508 128 V HA 0.291 4.410 4.120 -0.002 0.000 0.281 128 V C -0.821 175.290 176.094 0.028 0.000 1.041 128 V CA 0.155 62.471 62.300 0.027 0.000 1.016 128 V CB 0.935 32.774 31.823 0.026 0.000 0.984 128 V HN 0.862 nan 8.190 nan 0.000 0.478 129 D N 4.258 124.681 120.400 0.038 0.000 2.453 129 D HA 0.319 4.958 4.640 -0.002 0.000 0.238 129 D C 0.343 176.654 176.300 0.018 0.000 1.088 129 D CA -0.352 53.670 54.000 0.036 0.000 0.854 129 D CB 1.792 42.632 40.800 0.067 0.000 1.076 129 D HN 0.643 nan 8.370 nan 0.000 0.533 130 D N 2.373 122.778 120.400 0.009 0.000 2.224 130 D HA -0.133 4.506 4.640 -0.002 0.000 0.205 130 D C 1.454 177.746 176.300 -0.015 0.000 0.965 130 D CA 0.717 54.717 54.000 0.001 0.000 0.852 130 D CB 0.414 41.215 40.800 0.001 0.000 0.947 130 D HN 0.576 nan 8.370 nan 0.000 0.494 131 E N 1.029 121.213 120.200 -0.028 0.000 2.047 131 E HA -0.066 4.283 4.350 -0.002 0.000 0.191 131 E C 1.928 178.447 176.600 -0.135 0.000 0.987 131 E CA 1.420 57.780 56.400 -0.067 0.000 0.799 131 E CB -0.320 29.343 29.700 -0.062 0.000 0.752 131 E HN 0.087 nan 8.360 nan 0.000 0.449 132 A N 0.799 123.532 122.820 -0.145 0.000 1.917 132 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 132 A C 2.348 179.893 177.584 -0.066 0.000 1.182 132 A CA 1.758 53.677 52.037 -0.196 0.000 0.633 132 A CB -0.954 18.025 19.000 -0.034 0.000 0.819 132 A HN 0.366 nan 8.150 nan 0.000 0.448 133 L N -0.878 120.341 121.223 -0.006 0.000 2.042 133 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 133 L C 2.667 179.583 176.870 0.077 0.000 1.076 133 L CA 1.913 56.794 54.840 0.068 0.000 0.749 133 L CB -0.525 41.565 42.059 0.052 0.000 0.893 133 L HN 0.629 nan 8.230 nan 0.000 0.432 134 E N 0.657 120.862 120.200 0.009 0.000 2.077 134 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 134 E C 2.165 178.756 176.600 -0.015 0.000 0.989 134 E CA 1.234 57.629 56.400 -0.008 0.000 0.800 134 E CB 0.123 29.806 29.700 -0.029 0.000 0.746 134 E HN 0.380 nan 8.360 nan 0.000 0.452 135 K N -0.284 120.085 120.400 -0.051 0.000 2.097 135 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 135 K C 1.982 178.610 176.600 0.046 0.000 1.049 135 K CA 1.329 57.584 56.287 -0.054 0.000 0.933 135 K CB -0.289 32.090 32.500 -0.202 0.000 0.717 135 K HN 0.135 nan 8.250 nan 0.000 0.442 136 F N 2.710 122.608 119.950 -0.087 0.000 2.075 136 F HA -0.235 4.292 4.527 -0.001 0.000 0.297 136 F C 1.662 177.429 175.800 -0.056 0.000 1.113 136 F CA 1.666 59.632 58.000 -0.056 0.000 1.218 136 F CB -0.263 38.710 39.000 -0.045 0.000 0.984 136 F HN 0.024 nan 8.300 nan 0.000 0.472 137 D N 0.290 120.663 120.400 -0.045 0.000 2.149 137 D HA -0.200 4.439 4.640 -0.002 0.000 0.198 137 D C 2.150 178.361 176.300 -0.147 0.000 0.990 137 D CA 1.370 55.275 54.000 -0.159 0.000 0.839 137 D CB -0.372 40.390 40.800 -0.063 0.000 0.948 137 D HN 0.172 nan 8.370 nan 0.000 0.460 138 K N 1.339 121.688 120.400 -0.086 0.000 2.057 138 K HA -0.033 4.286 4.320 -0.002 0.000 0.207 138 K C 1.835 178.383 176.600 -0.086 0.000 1.049 138 K CA 1.479 57.723 56.287 -0.071 0.000 0.931 138 K CB -0.599 31.877 32.500 -0.040 0.000 0.714 138 K HN 0.016 nan 8.250 nan 0.000 0.440 139 A N 0.232 122.996 122.820 -0.093 0.000 1.902 139 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 139 A C 1.870 179.358 177.584 -0.161 0.000 1.181 139 A CA 1.440 53.421 52.037 -0.094 0.000 0.623 139 A CB -0.556 18.413 19.000 -0.051 0.000 0.818 139 A HN 0.278 nan 8.150 nan 0.000 0.443 140 L N 0.048 121.107 121.223 -0.273 0.000 2.376 140 L HA -0.099 4.240 4.340 -0.002 0.000 0.219 140 L C 2.430 179.179 176.870 -0.202 0.000 1.133 140 L CA 1.374 56.035 54.840 -0.300 0.000 0.816 140 L CB -1.020 40.757 42.059 -0.470 0.000 0.933 140 L HN 0.533 nan 8.230 nan 0.000 0.449 141 Q N 0.574 120.281 119.800 -0.156 0.000 2.152 141 Q HA -0.167 4.172 4.340 -0.002 0.000 0.206 141 Q C -0.602 175.338 176.000 -0.101 0.000 0.985 141 Q CA 1.825 57.557 55.803 -0.118 0.000 0.863 141 Q CB -0.537 28.148 28.738 -0.088 0.000 0.904 141 Q HN 0.422 nan 8.270 nan 0.000 0.422 142 P HA 0.186 nan 4.420 nan 0.000 0.267 142 P C -0.013 177.238 177.300 -0.083 0.000 1.289 142 P CA 0.050 63.105 63.100 -0.075 0.000 0.866 142 P CB 0.165 31.832 31.700 -0.056 0.000 1.309 143 L N 2.513 123.671 121.223 -0.109 0.000 2.399 143 L HA 0.324 4.663 4.340 -0.002 0.000 0.266 143 L C -1.645 175.140 176.870 -0.142 0.000 1.114 143 L CA -2.001 52.771 54.840 -0.113 0.000 0.804 143 L CB 0.634 42.616 42.059 -0.129 0.000 1.146 143 L HN -0.165 nan 8.230 nan 0.000 0.451 144 P HA 0.168 nan 4.420 nan 0.000 0.219 144 P C -0.843 176.258 177.300 -0.332 0.000 1.832 144 P CA -0.301 62.688 63.100 -0.184 0.000 1.014 144 P CB 0.339 32.004 31.700 -0.059 0.000 1.939 145 M N 1.450 120.827 119.600 -0.372 0.000 2.249 145 M HA 0.207 4.686 4.480 -0.002 0.000 0.351 145 M C 0.799 176.762 176.300 -0.561 0.000 1.180 145 M CA -0.155 54.942 55.300 -0.338 0.000 1.127 145 M CB 0.197 32.657 32.600 -0.232 0.000 1.546 145 M HN 0.279 nan 8.290 nan 0.000 0.461 146 H N 0.914 119.963 119.070 -0.036 0.000 3.170 146 H HA 0.506 5.061 4.556 -0.002 0.000 0.264 146 H C -0.405 174.910 175.328 -0.021 0.000 1.113 146 H CA -0.070 55.962 56.048 -0.027 0.000 1.194 146 H CB 1.370 31.120 29.762 -0.020 0.000 1.553 146 H HN 0.562 nan 8.280 nan 0.000 0.538 147 I N 0.795 121.391 120.570 0.042 0.000 2.569 147 I HA 0.399 4.568 4.170 -0.002 0.000 0.290 147 I C -1.474 174.646 176.117 0.004 0.000 1.088 147 I CA -1.006 60.310 61.300 0.028 0.000 1.047 147 I CB 1.729 39.754 38.000 0.042 0.000 1.237 147 I HN -0.022 nan 8.210 nan 0.000 0.421 148 R N 7.882 128.380 120.500 -0.002 0.000 2.574 148 R HA 0.708 5.047 4.340 -0.002 0.000 0.288 148 R C -2.246 174.041 176.300 -0.021 0.000 1.004 148 R CA -0.634 55.473 56.100 0.012 0.000 0.895 148 R CB 1.795 32.092 30.300 -0.004 0.000 1.191 148 R HN 0.688 nan 8.270 nan 0.000 0.444 149 L N 2.539 123.737 121.223 -0.041 0.000 2.381 149 L HA 0.571 4.910 4.340 -0.002 0.000 0.268 149 L C -0.471 176.173 176.870 -0.376 0.000 0.997 149 L CA -0.902 53.789 54.840 -0.249 0.000 0.818 149 L CB 2.322 44.208 42.059 -0.288 0.000 1.310 149 L HN 0.786 nan 8.230 nan 0.000 0.416 150 S N 0.678 116.056 115.700 -0.537 0.000 2.548 150 S HA 0.821 5.290 4.470 -0.002 0.000 0.286 150 S C -1.083 173.140 174.600 -0.629 0.000 1.098 150 S CA -0.679 57.255 58.200 -0.442 0.000 0.930 150 S CB 1.783 64.897 63.200 -0.143 0.000 1.070 150 S HN 0.325 nan 8.310 nan 0.000 0.480 151 F N 1.014 120.997 119.950 0.055 0.000 2.579 151 F HA 0.499 5.026 4.527 -0.001 0.000 0.324 151 F C 0.547 176.374 175.800 0.045 0.000 1.058 151 F CA -0.928 57.117 58.000 0.074 0.000 0.944 151 F CB 1.887 40.971 39.000 0.140 0.000 1.245 151 F HN 0.771 nan 8.300 nan 0.000 0.477 152 N N 2.552 121.391 118.700 0.231 0.000 2.420 152 N HA 0.237 4.976 4.740 -0.002 0.000 0.249 152 N C -2.065 173.511 175.510 0.110 0.000 1.033 152 N CA -1.657 51.464 53.050 0.120 0.000 0.944 152 N CB 1.237 39.764 38.487 0.066 0.000 1.113 152 N HN 0.200 nan 8.380 nan 0.000 0.502 153 P HA -0.122 nan 4.420 nan 0.000 0.220 153 P C 1.102 178.349 177.300 -0.089 0.000 1.144 153 P CA 1.030 64.135 63.100 0.010 0.000 0.800 153 P CB 0.252 31.897 31.700 -0.092 0.000 0.772 154 T N -0.853 113.642 114.554 -0.098 0.000 2.759 154 T HA -0.162 4.187 4.350 -0.002 0.000 0.269 154 T C 1.794 176.461 174.700 -0.055 0.000 1.042 154 T CA 1.149 63.193 62.100 -0.094 0.000 1.140 154 T CB -0.281 68.546 68.868 -0.068 0.000 0.864 154 T HN 0.097 nan 8.240 nan 0.000 0.455 155 R N 0.333 120.813 120.500 -0.032 0.000 2.070 155 R HA 0.023 4.362 4.340 -0.002 0.000 0.232 155 R C 2.357 178.602 176.300 -0.091 0.000 1.138 155 R CA 1.296 57.373 56.100 -0.039 0.000 0.936 155 R CB -0.877 29.421 30.300 -0.003 0.000 0.839 155 R HN 0.367 nan 8.270 nan 0.000 0.429 156 M N 1.119 120.624 119.600 -0.159 0.000 2.175 156 M HA 0.047 4.526 4.480 -0.002 0.000 0.264 156 M C 0.970 177.195 176.300 -0.125 0.000 1.063 156 M CA 0.776 55.915 55.300 -0.269 0.000 1.119 156 M CB -0.431 31.806 32.600 -0.605 0.000 1.377 156 M HN 0.149 nan 8.290 nan 0.000 0.415 157 A N 0.000 122.803 122.820 -0.028 0.000 2.254 157 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 157 A CA 0.000 52.072 52.037 0.059 0.000 0.836 157 A CB 0.000 19.059 19.000 0.099 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486