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 2p9s_1_G DATA FIRST_RESID 11 DATA SEQUENCE FRKVDVDEYD ENKFVDEDXX XXXXAGPDEG EVDSCLRQGN MTAALQAALK DATA SEQUENCE NPPINTKSQA VKDRAGSIVL KVLISFKAND IEKAVQSLDK NGVDLLMKYI DATA SEQUENCE YKGFESPSDN SSAVLLQWHE KALAAGGVGS IVRVLTARKT V 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.807 175.800 0.012 0.000 0.967 11 F CA 0.000 58.004 58.000 0.007 0.000 1.383 11 F CB 0.000 39.002 39.000 0.003 0.000 1.145 12 R N 1.246 121.468 120.500 -0.464 0.000 2.317 12 R HA 0.257 4.597 4.340 0.000 0.000 0.208 12 R C 1.219 177.446 176.300 -0.121 0.000 0.914 12 R CA 0.246 56.163 56.100 -0.305 0.000 1.060 12 R CB 0.011 30.033 30.300 -0.463 0.000 1.015 12 R HN 0.290 nan 8.270 nan 0.000 0.498 13 K N 0.386 120.735 120.400 -0.084 0.000 2.439 13 K HA 0.025 4.345 4.320 0.000 0.000 0.197 13 K C 0.579 177.187 176.600 0.013 0.000 1.041 13 K CA 0.403 56.671 56.287 -0.032 0.000 0.970 13 K CB 0.425 32.912 32.500 -0.022 0.000 0.773 13 K HN -0.048 nan 8.250 nan 0.000 0.479 14 V N 2.338 122.276 119.914 0.040 0.000 2.432 14 V HA 0.052 4.172 4.120 0.000 0.000 0.275 14 V C -0.876 175.278 176.094 0.099 0.000 1.043 14 V CA -0.565 61.786 62.300 0.084 0.000 0.925 14 V CB 1.237 33.119 31.823 0.098 0.000 0.985 14 V HN 0.090 nan 8.190 nan 0.000 0.466 15 D N 5.269 125.740 120.400 0.118 0.000 2.558 15 D HA 0.151 4.791 4.640 0.000 0.000 0.221 15 D C 1.061 177.467 176.300 0.176 0.000 1.143 15 D CA 0.015 54.077 54.000 0.102 0.000 1.010 15 D CB 0.727 41.556 40.800 0.049 0.000 1.068 15 D HN 0.339 nan 8.370 nan 0.000 0.511 16 V N 2.535 122.562 119.914 0.189 0.000 2.546 16 V HA -0.258 3.862 4.120 0.000 0.000 0.254 16 V C 1.778 178.007 176.094 0.224 0.000 1.076 16 V CA 1.712 64.162 62.300 0.251 0.000 1.087 16 V CB -0.350 31.561 31.823 0.147 0.000 0.674 16 V HN 0.560 nan 8.190 nan 0.000 0.470 17 D N -0.334 120.134 120.400 0.113 0.000 2.221 17 D HA -0.167 4.473 4.640 0.000 0.000 0.204 17 D C 2.076 178.376 176.300 -0.000 0.000 0.982 17 D CA 0.880 54.915 54.000 0.058 0.000 0.857 17 D CB -0.110 40.709 40.800 0.032 0.000 0.934 17 D HN 0.428 nan 8.370 nan 0.000 0.475 18 E N -0.129 120.017 120.200 -0.089 0.000 2.401 18 E HA -0.130 4.220 4.350 0.000 0.000 0.199 18 E C 0.600 176.881 176.600 -0.531 0.000 1.023 18 E CA 0.536 56.733 56.400 -0.339 0.000 0.859 18 E CB 0.033 29.423 29.700 -0.517 0.000 0.780 18 E HN 0.559 nan 8.360 nan 0.000 0.523 19 Y N -0.641 119.670 120.300 0.018 0.000 2.612 19 Y HA 0.181 4.732 4.550 0.000 0.000 0.250 19 Y C 0.545 176.454 175.900 0.015 0.000 1.175 19 Y CA -0.802 57.306 58.100 0.014 0.000 1.205 19 Y CB 0.628 39.096 38.460 0.014 0.000 1.201 19 Y HN -0.196 nan 8.280 nan 0.000 0.532 20 D N 1.953 122.415 120.400 0.104 0.000 2.383 20 D HA -0.062 4.578 4.640 0.000 0.000 0.252 20 D C 0.236 176.570 176.300 0.056 0.000 1.166 20 D CA 0.324 54.372 54.000 0.079 0.000 0.879 20 D CB 0.991 41.827 40.800 0.059 0.000 1.164 20 D HN 0.104 nan 8.370 nan 0.000 0.462 21 E N 3.672 123.905 120.200 0.054 0.000 2.594 21 E HA 0.039 4.389 4.350 0.000 0.000 0.300 21 E C -0.338 176.283 176.600 0.035 0.000 1.568 21 E CA 0.026 56.449 56.400 0.039 0.000 1.811 21 E CB -0.495 29.226 29.700 0.035 0.000 1.458 21 E HN 0.405 nan 8.360 nan 0.000 0.470 22 N N -0.393 118.332 118.700 0.042 0.000 1.938 22 N HA 0.003 4.743 4.740 0.000 0.000 0.225 22 N C 0.404 175.957 175.510 0.072 0.000 1.400 22 N CA 0.155 53.236 53.050 0.051 0.000 0.772 22 N CB 0.701 39.215 38.487 0.045 0.000 1.124 22 N HN 0.161 nan 8.380 nan 0.000 0.513 23 K N 0.696 121.133 120.400 0.062 0.000 2.284 23 K HA 0.286 4.606 4.320 0.000 0.000 0.243 23 K C -0.512 176.177 176.600 0.148 0.000 1.075 23 K CA 0.228 56.565 56.287 0.083 0.000 0.868 23 K CB 0.141 32.662 32.500 0.036 0.000 1.157 23 K HN 0.108 nan 8.250 nan 0.000 0.512 24 F N -0.688 119.251 119.950 -0.018 0.000 2.532 24 F HA 0.586 5.113 4.527 0.000 0.000 0.321 24 F C -0.884 174.904 175.800 -0.019 0.000 1.089 24 F CA -1.017 56.973 58.000 -0.017 0.000 0.926 24 F CB 2.146 41.137 39.000 -0.016 0.000 1.168 24 F HN 0.171 nan 8.300 nan 0.000 0.459 25 V N 4.743 124.122 119.914 -0.891 0.000 2.668 25 V HA 0.286 4.407 4.120 0.000 0.000 0.304 25 V C -0.896 174.731 176.094 -0.778 0.000 1.071 25 V CA -1.076 60.881 62.300 -0.572 0.000 0.894 25 V CB 1.766 33.400 31.823 -0.315 0.000 1.008 25 V HN 0.633 nan 8.190 nan 0.000 0.425 26 D N 2.369 122.525 120.400 -0.407 0.000 2.304 26 D HA 0.237 4.877 4.640 0.000 0.000 0.247 26 D C 0.043 176.250 176.300 -0.155 0.000 1.089 26 D CA -0.291 53.575 54.000 -0.222 0.000 0.910 26 D CB 1.687 42.478 40.800 -0.015 0.000 1.199 26 D HN 0.554 nan 8.370 nan 0.000 0.426 27 E N 1.870 122.008 120.200 -0.103 0.000 2.037 27 E HA 0.022 4.372 4.350 0.000 0.000 0.253 27 E C -0.359 176.212 176.600 -0.048 0.000 1.265 27 E CA 0.343 56.700 56.400 -0.071 0.000 0.972 27 E CB 0.111 29.785 29.700 -0.042 0.000 1.054 27 E HN 0.172 nan 8.360 nan 0.000 0.432 36 G N 0.922 109.738 108.800 0.026 0.000 2.525 36 G HA2 0.414 4.374 3.960 0.000 0.000 0.685 36 G HA3 0.414 4.374 3.960 0.000 0.000 0.685 36 G C -2.873 172.036 174.900 0.015 0.000 1.285 36 G CA -0.131 44.985 45.100 0.025 0.000 0.849 36 G HN 0.821 nan 8.290 nan 0.000 0.653 37 P HA 0.222 nan 4.420 nan 0.000 0.313 37 P C -0.449 176.847 177.300 -0.007 0.000 1.332 37 P CA 0.061 63.158 63.100 -0.005 0.000 0.777 37 P CB 0.451 32.132 31.700 -0.032 0.000 1.599 38 D N -0.598 119.796 120.400 -0.011 0.000 2.386 38 D HA 0.030 4.670 4.640 0.000 0.000 0.247 38 D C 0.599 176.892 176.300 -0.012 0.000 1.336 38 D CA -0.217 53.778 54.000 -0.008 0.000 0.976 38 D CB 0.839 41.638 40.800 -0.002 0.000 1.257 38 D HN 0.121 nan 8.370 nan 0.000 0.570 39 E N 2.434 122.625 120.200 -0.015 0.000 2.026 39 E HA -0.193 4.157 4.350 0.000 0.000 0.206 39 E C 1.860 178.453 176.600 -0.010 0.000 1.028 39 E CA 1.613 58.003 56.400 -0.016 0.000 0.845 39 E CB -0.396 29.294 29.700 -0.016 0.000 0.772 39 E HN 0.734 nan 8.360 nan 0.000 0.462 40 G N 1.177 109.973 108.800 -0.007 0.000 2.545 40 G HA2 -0.366 3.594 3.960 0.000 0.000 0.222 40 G HA3 -0.366 3.594 3.960 0.000 0.000 0.222 40 G C 1.487 176.385 174.900 -0.003 0.000 1.126 40 G CA 1.361 46.459 45.100 -0.005 0.000 0.754 40 G HN 0.387 nan 8.290 nan 0.000 0.583 41 E N -0.278 119.921 120.200 -0.002 0.000 2.086 41 E HA -0.034 4.316 4.350 0.000 0.000 0.190 41 E C 2.694 179.296 176.600 0.003 0.000 0.975 41 E CA 0.766 57.167 56.400 0.002 0.000 0.813 41 E CB 0.035 29.737 29.700 0.003 0.000 0.768 41 E HN 0.293 nan 8.360 nan 0.000 0.457 42 V N 1.892 121.806 119.914 -0.001 0.000 2.307 42 V HA -0.223 3.897 4.120 0.000 0.000 0.245 42 V C 1.751 177.846 176.094 0.001 0.000 1.045 42 V CA 2.101 64.401 62.300 -0.000 0.000 1.024 42 V CB -0.558 31.257 31.823 -0.014 0.000 0.651 42 V HN 0.208 nan 8.190 nan 0.000 0.449 43 D N -0.175 120.222 120.400 -0.004 0.000 2.178 43 D HA -0.128 4.512 4.640 0.000 0.000 0.201 43 D C 2.368 178.667 176.300 -0.002 0.000 0.980 43 D CA 1.522 55.519 54.000 -0.004 0.000 0.842 43 D CB -0.298 40.498 40.800 -0.007 0.000 0.948 43 D HN 0.401 nan 8.370 nan 0.000 0.472 44 S N -0.442 115.257 115.700 -0.001 0.000 2.351 44 S HA -0.196 4.274 4.470 0.000 0.000 0.220 44 S C 2.212 176.812 174.600 -0.001 0.000 1.035 44 S CA 1.642 59.842 58.200 -0.001 0.000 1.031 44 S CB -0.638 62.563 63.200 0.001 0.000 0.928 44 S HN 0.404 nan 8.310 nan 0.000 0.433 45 C N 1.391 120.693 119.300 0.004 0.000 2.429 45 C HA 0.062 4.522 4.460 0.000 0.000 0.277 45 C C 2.594 177.583 174.990 -0.003 0.000 1.262 45 C CA 0.497 59.518 59.018 0.005 0.000 1.733 45 C CB -1.756 25.995 27.740 0.019 0.000 2.010 45 C HN 0.575 nan 8.230 nan 0.000 0.483 46 L N 0.090 121.313 121.223 0.001 0.000 1.970 46 L HA -0.160 4.180 4.340 0.000 0.000 0.212 46 L C 1.795 178.654 176.870 -0.018 0.000 1.071 46 L CA 1.461 56.297 54.840 -0.007 0.000 0.751 46 L CB -0.423 41.638 42.059 0.003 0.000 0.889 46 L HN 0.226 nan 8.230 nan 0.000 0.432 47 R N 0.225 120.717 120.500 -0.012 0.000 4.792 47 R HA 0.048 4.388 4.340 0.000 0.000 0.205 47 R C 0.277 176.567 176.300 -0.015 0.000 1.875 47 R CA 0.256 56.347 56.100 -0.014 0.000 1.588 47 R CB -0.086 30.208 30.300 -0.010 0.000 1.401 47 R HN 0.381 nan 8.270 nan 0.000 0.834 48 Q N -1.749 118.038 119.800 -0.022 0.000 1.656 48 Q HA 0.108 4.448 4.340 0.000 0.000 0.159 48 Q C 0.748 176.729 176.000 -0.032 0.000 0.744 48 Q CA 0.365 56.155 55.803 -0.021 0.000 0.767 48 Q CB 1.436 30.166 28.738 -0.014 0.000 1.205 48 Q HN 0.540 nan 8.270 nan 0.000 0.368 49 G N 1.822 110.594 108.800 -0.048 0.000 2.284 49 G HA2 -0.279 3.681 3.960 0.000 0.000 0.261 49 G HA3 -0.279 3.681 3.960 0.000 0.000 0.261 49 G C 0.168 175.019 174.900 -0.081 0.000 0.997 49 G CA 0.462 45.519 45.100 -0.072 0.000 0.621 49 G HN 0.283 nan 8.290 nan 0.000 0.534 50 N N 1.766 120.437 118.700 -0.048 0.000 3.027 50 N HA 0.251 4.991 4.740 0.000 0.000 0.309 50 N C 1.885 177.381 175.510 -0.024 0.000 1.222 50 N CA 0.234 53.268 53.050 -0.027 0.000 1.187 50 N CB 0.210 38.695 38.487 -0.003 0.000 1.458 50 N HN 0.307 nan 8.380 nan 0.000 0.535 51 M N -0.177 119.362 119.600 -0.102 0.000 2.059 51 M HA -0.107 4.373 4.480 0.000 0.000 0.259 51 M C 1.813 178.231 176.300 0.198 0.000 1.072 51 M CA 1.517 56.726 55.300 -0.151 0.000 1.117 51 M CB -1.654 30.446 32.600 -0.833 0.000 1.320 51 M HN 0.203 nan 8.290 nan 0.000 0.408 52 T N 1.281 115.968 114.554 0.223 0.000 2.802 52 T HA -0.106 4.244 4.350 0.000 0.000 0.269 52 T C 1.825 176.635 174.700 0.184 0.000 1.062 52 T CA 1.633 63.905 62.100 0.286 0.000 1.133 52 T CB -0.380 68.596 68.868 0.181 0.000 0.852 52 T HN 0.526 nan 8.240 nan 0.000 0.485 53 A N 0.750 123.643 122.820 0.121 0.000 2.021 53 A HA 0.507 4.827 4.320 0.000 0.000 0.216 53 A C 2.588 180.224 177.584 0.087 0.000 1.163 53 A CA 1.123 53.210 52.037 0.083 0.000 0.676 53 A CB -0.725 18.305 19.000 0.050 0.000 0.818 53 A HN 0.478 nan 8.150 nan 0.000 0.453 54 A N -0.074 122.812 122.820 0.111 0.000 1.898 54 A HA 0.002 4.322 4.320 0.000 0.000 0.216 54 A C 2.069 179.716 177.584 0.106 0.000 1.181 54 A CA 1.667 53.764 52.037 0.101 0.000 0.620 54 A CB -0.619 18.453 19.000 0.121 0.000 0.819 54 A HN 0.579 nan 8.150 nan 0.000 0.442 55 L N 0.299 121.628 121.223 0.178 0.000 1.955 55 L HA -0.251 4.089 4.340 0.000 0.000 0.213 55 L C 2.554 179.457 176.870 0.055 0.000 1.072 55 L CA 2.627 57.532 54.840 0.107 0.000 0.755 55 L CB -1.171 40.983 42.059 0.158 0.000 0.888 55 L HN 0.565 nan 8.230 nan 0.000 0.432 56 Q N -0.583 119.262 119.800 0.076 0.000 2.135 56 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 56 Q C 2.182 178.204 176.000 0.038 0.000 0.981 56 Q CA 1.687 57.523 55.803 0.055 0.000 0.856 56 Q CB -0.528 28.245 28.738 0.058 0.000 0.902 56 Q HN 0.697 nan 8.270 nan 0.000 0.425 57 A N 1.333 124.174 122.820 0.035 0.000 1.902 57 A HA -0.109 4.211 4.320 0.000 0.000 0.217 57 A C 2.333 179.919 177.584 0.003 0.000 1.181 57 A CA 1.655 53.704 52.037 0.020 0.000 0.623 57 A CB -0.744 18.268 19.000 0.020 0.000 0.818 57 A HN 0.406 nan 8.150 nan 0.000 0.443 58 A N -0.591 122.220 122.820 -0.015 0.000 1.968 58 A HA 0.128 4.448 4.320 0.000 0.000 0.217 58 A C 1.948 179.502 177.584 -0.049 0.000 1.169 58 A CA 1.109 53.108 52.037 -0.063 0.000 0.638 58 A CB -0.481 18.447 19.000 -0.119 0.000 0.812 58 A HN 0.442 nan 8.150 nan 0.000 0.446 59 L N -0.477 120.746 121.223 0.001 0.000 2.622 59 L HA 0.007 4.347 4.340 0.000 0.000 0.233 59 L C 1.129 178.052 176.870 0.089 0.000 1.156 59 L CA 0.352 55.240 54.840 0.080 0.000 0.866 59 L CB -0.267 41.838 42.059 0.078 0.000 0.980 59 L HN 0.293 nan 8.230 nan 0.000 0.448 60 K N 0.897 121.328 120.400 0.051 0.000 2.174 60 K HA 0.069 4.389 4.320 0.000 0.000 0.275 60 K C 0.053 176.682 176.600 0.048 0.000 1.015 60 K CA -0.429 55.885 56.287 0.044 0.000 0.933 60 K CB 0.544 33.061 32.500 0.028 0.000 1.025 60 K HN 0.024 nan 8.250 nan 0.000 0.463 61 N N 2.425 121.151 118.700 0.043 0.000 2.714 61 N HA -0.112 4.628 4.740 0.000 0.000 0.253 61 N C -2.545 172.999 175.510 0.057 0.000 1.024 61 N CA 0.470 53.543 53.050 0.039 0.000 0.726 61 N CB -0.937 37.566 38.487 0.027 0.000 0.908 61 N HN 0.574 nan 8.380 nan 0.000 0.542 62 P HA 0.101 nan 4.420 nan 0.000 0.268 62 P C -2.195 175.140 177.300 0.058 0.000 1.204 62 P CA -0.899 62.267 63.100 0.110 0.000 0.768 62 P CB 0.194 31.939 31.700 0.075 0.000 0.842 63 P HA 0.121 nan 4.420 nan 0.000 0.301 63 P C 1.298 178.608 177.300 0.018 0.000 1.560 63 P CA 0.265 63.388 63.100 0.039 0.000 0.784 63 P CB -0.701 31.028 31.700 0.048 0.000 1.715 64 I N -0.252 120.319 120.570 0.002 0.000 2.502 64 I HA -0.263 3.907 4.170 0.000 0.000 0.258 64 I C 1.300 177.410 176.117 -0.011 0.000 1.172 64 I CA 1.306 62.595 61.300 -0.019 0.000 1.430 64 I CB 0.062 38.043 38.000 -0.032 0.000 1.086 64 I HN 0.159 nan 8.210 nan 0.000 0.440 65 N N -0.639 118.059 118.700 -0.004 0.000 2.210 65 N HA 0.043 4.783 4.740 0.000 0.000 0.203 65 N C 0.474 175.983 175.510 -0.001 0.000 1.175 65 N CA 0.338 53.386 53.050 -0.004 0.000 0.894 65 N CB 0.387 38.872 38.487 -0.004 0.000 1.041 65 N HN 0.271 nan 8.380 nan 0.000 0.506 66 T N -0.629 113.927 114.554 0.003 0.000 2.884 66 T HA 0.241 4.591 4.350 0.000 0.000 0.298 66 T C 1.247 175.949 174.700 0.004 0.000 0.998 66 T CA -0.341 61.761 62.100 0.004 0.000 1.124 66 T CB 1.941 70.814 68.868 0.008 0.000 0.931 66 T HN -0.206 nan 8.240 nan 0.000 0.531 67 K N 1.673 122.074 120.400 0.002 0.000 2.057 67 K HA -0.029 4.292 4.320 0.000 0.000 0.206 67 K C 1.464 178.067 176.600 0.005 0.000 1.050 67 K CA 0.599 56.887 56.287 0.002 0.000 0.935 67 K CB -0.524 31.976 32.500 -0.001 0.000 0.715 67 K HN 0.740 nan 8.250 nan 0.000 0.439 68 S N 2.366 118.069 115.700 0.006 0.000 2.811 68 S HA -0.082 4.388 4.470 0.000 0.000 0.325 68 S C 1.156 175.762 174.600 0.011 0.000 1.224 68 S CA -0.148 58.056 58.200 0.007 0.000 1.125 68 S CB 0.356 63.560 63.200 0.007 0.000 0.867 68 S HN 0.106 nan 8.310 nan 0.000 0.512 69 Q N 3.976 123.782 119.800 0.011 0.000 2.364 69 Q HA -0.081 4.259 4.340 0.000 0.000 0.209 69 Q C 2.197 178.206 176.000 0.015 0.000 0.977 69 Q CA 1.468 57.280 55.803 0.014 0.000 0.885 69 Q CB -0.581 28.165 28.738 0.013 0.000 0.941 69 Q HN 0.902 nan 8.270 nan 0.000 0.464 70 A N -0.235 122.592 122.820 0.012 0.000 1.854 70 A HA -0.095 4.225 4.320 0.000 0.000 0.214 70 A C 2.170 179.761 177.584 0.011 0.000 1.192 70 A CA 1.371 53.414 52.037 0.010 0.000 0.611 70 A CB -0.866 18.138 19.000 0.007 0.000 0.832 70 A HN 0.246 nan 8.150 nan 0.000 0.442 71 V N 0.186 120.107 119.914 0.012 0.000 2.594 71 V HA -0.218 3.902 4.120 0.000 0.000 0.253 71 V C 2.202 178.310 176.094 0.023 0.000 1.069 71 V CA 2.537 64.845 62.300 0.013 0.000 1.082 71 V CB -0.629 31.202 31.823 0.013 0.000 0.680 71 V HN 0.575 nan 8.190 nan 0.000 0.469 72 K N -0.206 120.212 120.400 0.030 0.000 2.001 72 K HA -0.175 4.145 4.320 0.000 0.000 0.208 72 K C 1.842 178.475 176.600 0.055 0.000 1.048 72 K CA 2.076 58.393 56.287 0.051 0.000 0.932 72 K CB -0.322 32.205 32.500 0.044 0.000 0.715 72 K HN 0.498 nan 8.250 nan 0.000 0.437 73 D N 0.054 120.474 120.400 0.034 0.000 2.178 73 D HA -0.116 4.524 4.640 0.000 0.000 0.202 73 D C 1.843 178.143 176.300 -0.000 0.000 0.974 73 D CA 0.770 54.783 54.000 0.022 0.000 0.841 73 D CB 0.036 40.845 40.800 0.016 0.000 0.953 73 D HN 0.108 nan 8.370 nan 0.000 0.478 74 R N 0.559 121.058 120.500 -0.001 0.000 2.103 74 R HA -0.164 4.176 4.340 0.000 0.000 0.242 74 R C 1.928 178.207 176.300 -0.035 0.000 1.142 74 R CA 1.610 57.701 56.100 -0.015 0.000 0.960 74 R CB -0.142 30.154 30.300 -0.007 0.000 0.858 74 R HN 0.187 nan 8.270 nan 0.000 0.439 75 A N -0.109 122.696 122.820 -0.024 0.000 1.930 75 A HA 0.043 4.363 4.320 0.000 0.000 0.215 75 A C 2.330 179.806 177.584 -0.179 0.000 1.176 75 A CA 1.246 53.245 52.037 -0.063 0.000 0.632 75 A CB -0.899 18.115 19.000 0.024 0.000 0.819 75 A HN 0.566 nan 8.150 nan 0.000 0.445 76 G N -0.549 108.194 108.800 -0.095 0.000 2.432 76 G HA2 -0.102 3.858 3.960 0.000 0.000 0.219 76 G HA3 -0.102 3.858 3.960 0.000 0.000 0.219 76 G C 1.736 176.523 174.900 -0.187 0.000 1.135 76 G CA 1.311 46.319 45.100 -0.154 0.000 0.767 76 G HN 0.482 nan 8.290 nan 0.000 0.550 77 S N 0.587 116.214 115.700 -0.121 0.000 2.355 77 S HA -0.017 4.453 4.470 0.000 0.000 0.222 77 S C 2.267 176.786 174.600 -0.135 0.000 1.031 77 S CA 0.817 58.955 58.200 -0.104 0.000 0.993 77 S CB -0.222 62.941 63.200 -0.062 0.000 0.859 77 S HN 0.388 nan 8.310 nan 0.000 0.453 78 I N 1.441 121.925 120.570 -0.143 0.000 2.208 78 I HA -0.165 4.005 4.170 0.000 0.000 0.245 78 I C 2.176 178.172 176.117 -0.202 0.000 1.097 78 I CA 0.934 62.149 61.300 -0.141 0.000 1.363 78 I CB -0.598 37.327 38.000 -0.124 0.000 1.051 78 I HN 0.146 nan 8.210 nan 0.000 0.413 79 V N 0.576 120.292 119.914 -0.329 0.000 2.270 79 V HA -0.262 3.858 4.120 0.000 0.000 0.245 79 V C 2.402 178.281 176.094 -0.358 0.000 1.043 79 V CA 1.556 63.597 62.300 -0.431 0.000 1.014 79 V CB -0.593 30.736 31.823 -0.824 0.000 0.645 79 V HN 0.331 nan 8.190 nan 0.000 0.447 80 L N 0.531 121.567 121.223 -0.311 0.000 2.079 80 L HA -0.203 4.137 4.340 0.000 0.000 0.210 80 L C 2.430 179.189 176.870 -0.185 0.000 1.081 80 L CA 2.200 56.890 54.840 -0.251 0.000 0.752 80 L CB -0.881 41.075 42.059 -0.171 0.000 0.896 80 L HN 0.315 nan 8.230 nan 0.000 0.433 81 K N -1.222 119.095 120.400 -0.137 0.000 2.032 81 K HA -0.165 4.155 4.320 0.000 0.000 0.209 81 K C 1.887 178.460 176.600 -0.045 0.000 1.048 81 K CA 1.971 58.213 56.287 -0.075 0.000 0.927 81 K CB -0.134 32.330 32.500 -0.060 0.000 0.712 81 K HN 0.283 nan 8.250 nan 0.000 0.441 82 V N 1.732 121.605 119.914 -0.069 0.000 2.295 82 V HA -0.249 3.872 4.120 0.000 0.000 0.246 82 V C 2.276 178.416 176.094 0.076 0.000 1.049 82 V CA 1.667 63.983 62.300 0.027 0.000 1.024 82 V CB -0.414 31.406 31.823 -0.006 0.000 0.648 82 V HN 0.329 nan 8.190 nan 0.000 0.447 83 L N -0.914 120.156 121.223 -0.256 0.000 2.187 83 L HA -0.193 4.147 4.340 0.000 0.000 0.213 83 L C 2.332 179.213 176.870 0.018 0.000 1.100 83 L CA 1.159 55.678 54.840 -0.534 0.000 0.765 83 L CB -0.545 40.875 42.059 -1.065 0.000 0.904 83 L HN 0.276 nan 8.230 nan 0.000 0.437 84 I N -0.681 119.909 120.570 0.034 0.000 2.277 84 I HA -0.176 3.994 4.170 0.000 0.000 0.243 84 I C 2.576 178.803 176.117 0.183 0.000 1.094 84 I CA 1.192 62.559 61.300 0.110 0.000 1.393 84 I CB -0.498 37.525 38.000 0.038 0.000 1.078 84 I HN 0.027 nan 8.210 nan 0.000 0.417 85 S N 0.026 115.824 115.700 0.164 0.000 2.420 85 S HA -0.140 4.330 4.470 0.000 0.000 0.237 85 S C 0.789 175.489 174.600 0.168 0.000 1.023 85 S CA 0.576 58.855 58.200 0.131 0.000 0.991 85 S CB -0.630 62.622 63.200 0.087 0.000 0.792 85 S HN 0.171 nan 8.310 nan 0.000 0.488 86 F N 2.231 122.279 119.950 0.163 0.000 2.563 86 F HA 0.163 4.690 4.527 0.000 0.000 0.363 86 F C 0.622 176.508 175.800 0.144 0.000 1.123 86 F CA 0.022 58.149 58.000 0.211 0.000 1.307 86 F CB 0.403 39.684 39.000 0.468 0.000 1.115 86 F HN -0.160 nan 8.300 nan 0.000 0.592 87 K N 3.089 123.585 120.400 0.160 0.000 2.183 87 K HA 0.497 4.817 4.320 0.000 0.000 0.274 87 K C 0.802 177.470 176.600 0.114 0.000 1.009 87 K CA 0.093 56.440 56.287 0.099 0.000 0.888 87 K CB 1.002 33.508 32.500 0.009 0.000 1.078 87 K HN 0.585 nan 8.250 nan 0.000 0.459 88 A N 3.419 126.287 122.820 0.080 0.000 1.920 88 A HA -0.347 3.973 4.320 0.000 0.000 0.229 88 A C 1.438 179.010 177.584 -0.020 0.000 1.516 88 A CA 2.371 54.421 52.037 0.022 0.000 0.714 88 A CB -0.643 18.368 19.000 0.017 0.000 0.845 88 A HN 0.847 nan 8.150 nan 0.000 0.493 89 N N -0.273 118.424 118.700 -0.004 0.000 2.521 89 N HA -0.037 4.703 4.740 0.000 0.000 0.188 89 N C 0.019 175.526 175.510 -0.004 0.000 1.146 89 N CA 1.152 54.192 53.050 -0.017 0.000 0.893 89 N CB -0.174 38.306 38.487 -0.012 0.000 0.975 89 N HN 0.556 nan 8.380 nan 0.000 0.451 90 D N -0.138 120.287 120.400 0.042 0.000 2.349 90 D HA 0.200 4.840 4.640 0.000 0.000 0.214 90 D C 1.766 178.204 176.300 0.231 0.000 1.063 90 D CA -0.093 53.970 54.000 0.105 0.000 0.847 90 D CB 0.483 41.298 40.800 0.026 0.000 0.933 90 D HN 0.220 nan 8.370 nan 0.000 0.513 91 I N 0.370 120.924 120.570 -0.027 0.000 2.141 91 I HA -0.173 3.997 4.170 0.000 0.000 0.236 91 I C 2.363 178.284 176.117 -0.327 0.000 1.071 91 I CA 0.884 61.901 61.300 -0.471 0.000 1.345 91 I CB -0.189 37.260 38.000 -0.918 0.000 1.066 91 I HN -0.023 nan 8.210 nan 0.000 0.406 92 E N 1.564 121.631 120.200 -0.222 0.000 2.169 92 E HA -0.341 4.009 4.350 0.000 0.000 0.202 92 E C 2.202 178.763 176.600 -0.064 0.000 1.016 92 E CA 1.889 58.209 56.400 -0.133 0.000 0.817 92 E CB -0.032 29.616 29.700 -0.088 0.000 0.736 92 E HN 0.309 nan 8.360 nan 0.000 0.462 93 K N -0.131 120.257 120.400 -0.020 0.000 2.002 93 K HA -0.121 4.199 4.320 0.000 0.000 0.209 93 K C 1.908 178.541 176.600 0.054 0.000 1.048 93 K CA 1.332 57.634 56.287 0.026 0.000 0.930 93 K CB -0.200 32.330 32.500 0.050 0.000 0.714 93 K HN 0.144 nan 8.250 nan 0.000 0.438 94 A N 0.530 123.412 122.820 0.102 0.000 2.206 94 A HA 0.035 4.355 4.320 0.000 0.000 0.211 94 A C 1.856 179.476 177.584 0.060 0.000 1.158 94 A CA 0.660 52.784 52.037 0.145 0.000 0.761 94 A CB 0.032 19.240 19.000 0.347 0.000 0.801 94 A HN 0.197 nan 8.150 nan 0.000 0.473 95 V N -0.710 119.194 119.914 -0.016 0.000 2.825 95 V HA -0.123 3.997 4.120 0.000 0.000 0.246 95 V C 2.065 178.164 176.094 0.009 0.000 1.068 95 V CA 1.420 63.715 62.300 -0.007 0.000 1.088 95 V CB -0.442 31.334 31.823 -0.079 0.000 0.733 95 V HN 0.614 nan 8.190 nan 0.000 0.468 96 Q N 0.346 120.147 119.800 0.002 0.000 2.444 96 Q HA 0.018 4.358 4.340 0.000 0.000 0.206 96 Q C 1.744 177.757 176.000 0.021 0.000 0.948 96 Q CA 0.857 56.664 55.803 0.008 0.000 0.946 96 Q CB 0.131 28.869 28.738 -0.000 0.000 1.027 96 Q HN 0.713 nan 8.270 nan 0.000 0.513 97 S N -0.884 114.837 115.700 0.035 0.000 2.557 97 S HA 0.241 4.711 4.470 0.000 0.000 0.223 97 S C 0.291 174.916 174.600 0.041 0.000 0.969 97 S CA -0.426 57.799 58.200 0.041 0.000 0.927 97 S CB 0.214 63.449 63.200 0.058 0.000 0.806 97 S HN 0.113 nan 8.310 nan 0.000 0.489 98 L N 2.747 123.993 121.223 0.038 0.000 2.331 98 L HA 0.510 4.851 4.340 0.000 0.000 0.275 98 L C -0.352 176.533 176.870 0.025 0.000 1.022 98 L CA -1.059 53.803 54.840 0.037 0.000 0.812 98 L CB 1.256 43.342 42.059 0.045 0.000 1.257 98 L HN 0.285 nan 8.230 nan 0.000 0.435 99 D N 2.113 122.527 120.400 0.022 0.000 2.304 99 D HA 0.049 4.689 4.640 0.000 0.000 0.247 99 D C 0.545 176.852 176.300 0.012 0.000 1.089 99 D CA -0.544 53.465 54.000 0.015 0.000 0.910 99 D CB 1.201 42.009 40.800 0.013 0.000 1.199 99 D HN 0.278 nan 8.370 nan 0.000 0.426 100 K N 1.318 121.722 120.400 0.007 0.000 2.207 100 K HA -0.201 4.119 4.320 0.000 0.000 0.208 100 K C 1.275 177.874 176.600 -0.001 0.000 1.046 100 K CA 1.114 57.403 56.287 0.002 0.000 0.929 100 K CB -0.323 32.176 32.500 -0.001 0.000 0.720 100 K HN 0.527 nan 8.250 nan 0.000 0.463 101 N N -0.140 118.560 118.700 0.000 0.000 2.331 101 N HA -0.076 4.664 4.740 0.000 0.000 0.180 101 N C 1.832 177.341 175.510 -0.001 0.000 1.019 101 N CA 1.121 54.168 53.050 -0.005 0.000 0.881 101 N CB -0.086 38.399 38.487 -0.003 0.000 0.972 101 N HN 0.346 nan 8.380 nan 0.000 0.435 102 G N 0.889 109.695 108.800 0.011 0.000 2.395 102 G HA2 -0.111 3.849 3.960 0.000 0.000 0.214 102 G HA3 -0.111 3.849 3.960 0.000 0.000 0.214 102 G C 1.687 176.601 174.900 0.025 0.000 1.177 102 G CA 0.274 45.388 45.100 0.023 0.000 0.794 102 G HN 0.120 nan 8.290 nan 0.000 0.532 103 V N 1.486 121.413 119.914 0.021 0.000 2.380 103 V HA -0.199 3.921 4.120 0.000 0.000 0.251 103 V C 2.554 178.652 176.094 0.006 0.000 1.063 103 V CA 2.307 64.620 62.300 0.021 0.000 1.055 103 V CB -0.462 31.368 31.823 0.012 0.000 0.657 103 V HN 0.253 nan 8.190 nan 0.000 0.455 104 D N -0.334 120.060 120.400 -0.010 0.000 2.084 104 D HA -0.147 4.493 4.640 0.000 0.000 0.194 104 D C 1.871 178.138 176.300 -0.054 0.000 0.990 104 D CA 1.114 55.095 54.000 -0.032 0.000 0.826 104 D CB -0.359 40.419 40.800 -0.037 0.000 0.971 104 D HN 0.330 nan 8.370 nan 0.000 0.453 105 L N 0.307 121.497 121.223 -0.054 0.000 2.191 105 L HA -0.044 4.296 4.340 0.000 0.000 0.212 105 L C 1.885 178.713 176.870 -0.071 0.000 1.103 105 L CA 1.117 55.890 54.840 -0.112 0.000 0.769 105 L CB -0.538 41.487 42.059 -0.055 0.000 0.908 105 L HN 0.052 nan 8.230 nan 0.000 0.438 106 L N -1.026 120.217 121.223 0.032 0.000 2.005 106 L HA -0.180 4.160 4.340 0.000 0.000 0.207 106 L C 2.450 179.353 176.870 0.056 0.000 1.072 106 L CA 2.130 57.022 54.840 0.088 0.000 0.744 106 L CB -0.738 41.365 42.059 0.072 0.000 0.895 106 L HN 0.355 nan 8.230 nan 0.000 0.433 107 M N -0.215 119.404 119.600 0.032 0.000 2.144 107 M HA -0.264 4.216 4.480 0.000 0.000 0.260 107 M C 2.157 178.531 176.300 0.122 0.000 1.067 107 M CA 1.838 57.185 55.300 0.079 0.000 1.095 107 M CB -0.445 32.182 32.600 0.046 0.000 1.365 107 M HN 0.204 nan 8.290 nan 0.000 0.406 108 K N -1.766 118.613 120.400 -0.035 0.000 2.097 108 K HA -0.172 4.148 4.320 0.000 0.000 0.206 108 K C 1.995 178.558 176.600 -0.062 0.000 1.049 108 K CA 1.723 57.945 56.287 -0.108 0.000 0.933 108 K CB -0.333 32.001 32.500 -0.276 0.000 0.717 108 K HN 0.465 nan 8.250 nan 0.000 0.442 109 Y N 0.676 120.960 120.300 -0.026 0.000 2.263 109 Y HA -0.118 4.432 4.550 0.000 0.000 0.292 109 Y C 2.169 177.982 175.900 -0.146 0.000 1.130 109 Y CA 0.373 58.423 58.100 -0.083 0.000 1.179 109 Y CB 0.035 38.421 38.460 -0.123 0.000 0.998 109 Y HN -0.019 nan 8.280 nan 0.000 0.532 110 I N -1.125 119.439 120.570 -0.010 0.000 2.179 110 I HA -0.359 3.811 4.170 0.000 0.000 0.242 110 I C 1.737 177.542 176.117 -0.520 0.000 1.088 110 I CA 1.533 62.657 61.300 -0.293 0.000 1.357 110 I CB -0.463 37.380 38.000 -0.262 0.000 1.051 110 I HN 0.216 nan 8.210 nan 0.000 0.409 111 Y N 0.770 120.900 120.300 -0.283 0.000 2.274 111 Y HA -0.225 4.325 4.550 0.000 0.000 0.290 111 Y C 2.568 178.443 175.900 -0.040 0.000 1.145 111 Y CA 1.399 59.416 58.100 -0.137 0.000 1.203 111 Y CB -0.327 38.160 38.460 0.044 0.000 0.984 111 Y HN 0.054 nan 8.280 nan 0.000 0.533 112 K N -0.048 120.416 120.400 0.107 0.000 2.211 112 K HA -0.105 4.215 4.320 0.000 0.000 0.203 112 K C 2.251 178.881 176.600 0.050 0.000 1.050 112 K CA 0.984 57.331 56.287 0.099 0.000 0.945 112 K CB -0.428 32.145 32.500 0.122 0.000 0.732 112 K HN 0.423 nan 8.250 nan 0.000 0.451 113 G N 0.428 109.197 108.800 -0.050 0.000 2.404 113 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 113 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 113 G C 1.329 176.261 174.900 0.054 0.000 1.174 113 G CA 0.333 45.392 45.100 -0.069 0.000 0.780 113 G HN 0.298 nan 8.290 nan 0.000 0.537 114 F N 1.009 120.949 119.950 -0.017 0.000 2.271 114 F HA -0.108 4.419 4.527 0.000 0.000 0.302 114 F C 2.650 178.448 175.800 -0.005 0.000 1.063 114 F CA 0.816 58.795 58.000 -0.035 0.000 1.362 114 F CB 0.096 39.048 39.000 -0.081 0.000 1.060 114 F HN 0.240 nan 8.300 nan 0.000 0.521 115 E N -0.608 119.711 120.200 0.198 0.000 2.481 115 E HA -0.021 4.329 4.350 0.000 0.000 0.195 115 E C 0.126 176.775 176.600 0.081 0.000 1.047 115 E CA 0.236 56.710 56.400 0.122 0.000 0.867 115 E CB 0.157 29.920 29.700 0.105 0.000 0.858 115 E HN 0.067 nan 8.360 nan 0.000 0.513 116 S N 1.857 117.604 115.700 0.078 0.000 2.204 116 S HA 0.258 4.728 4.470 0.000 0.000 0.147 116 S C -2.522 172.109 174.600 0.051 0.000 1.711 116 S CA -1.012 57.218 58.200 0.050 0.000 1.274 116 S CB 1.064 64.284 63.200 0.032 0.000 1.257 116 S HN 0.020 nan 8.310 nan 0.000 0.404 117 P HA 0.353 nan 4.420 nan 0.000 0.268 117 P C -0.426 176.893 177.300 0.033 0.000 1.205 117 P CA 0.044 63.173 63.100 0.049 0.000 0.771 117 P CB 0.622 32.342 31.700 0.033 0.000 0.858 118 S N 2.158 117.877 115.700 0.032 0.000 2.428 118 S HA 0.280 4.750 4.470 0.000 0.000 0.269 118 S C -0.762 173.853 174.600 0.025 0.000 1.026 118 S CA -0.536 57.678 58.200 0.023 0.000 1.019 118 S CB -0.195 63.015 63.200 0.018 0.000 1.191 118 S HN 0.625 nan 8.310 nan 0.000 0.429 119 D N 2.986 123.400 120.400 0.022 0.000 3.775 119 D HA -0.191 4.449 4.640 0.000 0.000 0.161 119 D C 0.043 176.361 176.300 0.031 0.000 1.031 119 D CA 0.646 54.661 54.000 0.024 0.000 1.081 119 D CB -0.941 39.874 40.800 0.024 0.000 0.557 119 D HN 0.637 nan 8.370 nan 0.000 0.607 120 N N 0.653 119.376 118.700 0.038 0.000 2.270 120 N HA 0.034 4.774 4.740 0.000 0.000 0.198 120 N C 1.607 177.157 175.510 0.067 0.000 1.117 120 N CA 0.850 53.929 53.050 0.049 0.000 0.845 120 N CB 0.310 38.826 38.487 0.049 0.000 0.980 120 N HN 0.413 nan 8.380 nan 0.000 0.486 121 S N 0.379 116.115 115.700 0.060 0.000 2.353 121 S HA -0.117 4.353 4.470 0.000 0.000 0.222 121 S C 2.003 176.661 174.600 0.098 0.000 1.035 121 S CA 1.219 59.459 58.200 0.066 0.000 1.025 121 S CB -0.519 62.704 63.200 0.038 0.000 0.902 121 S HN 0.076 nan 8.310 nan 0.000 0.440 122 S N 1.656 117.416 115.700 0.101 0.000 2.493 122 S HA 0.155 4.625 4.470 0.000 0.000 0.243 122 S C 1.911 176.599 174.600 0.146 0.000 0.991 122 S CA 0.893 59.183 58.200 0.151 0.000 0.957 122 S CB -0.583 62.672 63.200 0.091 0.000 0.756 122 S HN 0.797 nan 8.310 nan 0.000 0.521 123 A N -0.179 122.708 122.820 0.111 0.000 1.997 123 A HA 0.228 4.548 4.320 0.000 0.000 0.212 123 A C 2.088 179.758 177.584 0.143 0.000 1.178 123 A CA 0.437 52.534 52.037 0.100 0.000 0.698 123 A CB -0.442 18.597 19.000 0.065 0.000 0.842 123 A HN 0.349 nan 8.150 nan 0.000 0.458 124 V N 0.087 120.103 119.914 0.169 0.000 2.488 124 V HA -0.080 4.040 4.120 0.000 0.000 0.246 124 V C 2.228 178.543 176.094 0.369 0.000 1.046 124 V CA 1.528 63.973 62.300 0.242 0.000 1.053 124 V CB -0.354 31.617 31.823 0.247 0.000 0.679 124 V HN 0.561 nan 8.190 nan 0.000 0.458 125 L N -0.531 120.856 121.223 0.273 0.000 2.191 125 L HA -0.157 4.183 4.340 0.000 0.000 0.212 125 L C 2.319 179.396 176.870 0.344 0.000 1.103 125 L CA 1.351 56.323 54.840 0.219 0.000 0.769 125 L CB -0.378 41.712 42.059 0.052 0.000 0.908 125 L HN 0.341 nan 8.230 nan 0.000 0.438 126 L N -1.058 120.378 121.223 0.355 0.000 2.217 126 L HA -0.154 4.186 4.340 0.000 0.000 0.211 126 L C 2.656 179.671 176.870 0.241 0.000 1.107 126 L CA 0.637 55.658 54.840 0.302 0.000 0.783 126 L CB -0.369 41.780 42.059 0.150 0.000 0.919 126 L HN 0.345 nan 8.230 nan 0.000 0.442 127 Q N -0.935 118.990 119.800 0.207 0.000 2.096 127 Q HA -0.157 4.183 4.340 0.000 0.000 0.197 127 Q C 2.020 178.049 176.000 0.049 0.000 0.964 127 Q CA 1.478 57.334 55.803 0.089 0.000 0.838 127 Q CB -0.304 28.445 28.738 0.019 0.000 0.906 127 Q HN 0.508 nan 8.270 nan 0.000 0.444 128 W N 0.737 122.056 121.300 0.032 0.000 2.354 128 W HA -0.154 4.506 4.660 0.000 0.000 0.315 128 W C 2.378 178.902 176.519 0.009 0.000 1.206 128 W CA 1.288 58.620 57.345 -0.021 0.000 1.290 128 W CB -0.919 28.496 29.460 -0.074 0.000 1.152 128 W HN 0.390 nan 8.180 nan 0.000 0.489 129 H N 0.699 119.898 119.070 0.215 0.000 2.394 129 H HA -0.231 4.325 4.556 0.000 0.000 0.297 129 H C 1.937 177.331 175.328 0.109 0.000 1.113 129 H CA 2.252 58.381 56.048 0.135 0.000 1.277 129 H CB -0.286 29.570 29.762 0.156 0.000 1.370 129 H HN 0.331 nan 8.280 nan 0.000 0.506 130 E N 0.101 120.437 120.200 0.226 0.000 2.106 130 E HA -0.160 4.190 4.350 0.000 0.000 0.192 130 E C 2.003 178.620 176.600 0.028 0.000 0.984 130 E CA 0.937 57.415 56.400 0.130 0.000 0.806 130 E CB 0.190 29.946 29.700 0.093 0.000 0.750 130 E HN 0.168 nan 8.360 nan 0.000 0.458 131 K N 0.607 120.998 120.400 -0.016 0.000 2.007 131 K HA 0.030 4.350 4.320 0.000 0.000 0.206 131 K C 1.904 178.481 176.600 -0.038 0.000 1.047 131 K CA 1.357 57.604 56.287 -0.067 0.000 0.937 131 K CB -0.652 31.738 32.500 -0.184 0.000 0.718 131 K HN 0.202 nan 8.250 nan 0.000 0.438 132 A N 0.701 123.514 122.820 -0.011 0.000 1.940 132 A HA -0.156 4.164 4.320 0.000 0.000 0.219 132 A C 2.085 179.635 177.584 -0.056 0.000 1.176 132 A CA 1.560 53.589 52.037 -0.013 0.000 0.631 132 A CB -0.625 18.380 19.000 0.008 0.000 0.814 132 A HN 0.276 nan 8.150 nan 0.000 0.446 133 L N -0.532 120.633 121.223 -0.097 0.000 2.093 133 L HA 0.021 4.361 4.340 0.000 0.000 0.208 133 L C 2.542 179.399 176.870 -0.021 0.000 1.085 133 L CA 2.113 56.906 54.840 -0.078 0.000 0.755 133 L CB -0.700 41.323 42.059 -0.060 0.000 0.904 133 L HN 0.304 nan 8.230 nan 0.000 0.435 134 A N -0.610 122.202 122.820 -0.014 0.000 1.929 134 A HA 0.084 4.404 4.320 0.000 0.000 0.216 134 A C 2.391 179.969 177.584 -0.009 0.000 1.176 134 A CA 1.424 53.457 52.037 -0.006 0.000 0.628 134 A CB -0.971 18.024 19.000 -0.009 0.000 0.816 134 A HN 0.552 nan 8.150 nan 0.000 0.444 135 A N -0.504 122.308 122.820 -0.014 0.000 1.832 135 A HA 0.224 4.544 4.320 0.000 0.000 0.214 135 A C 2.357 179.937 177.584 -0.007 0.000 1.204 135 A CA 1.721 53.752 52.037 -0.009 0.000 0.606 135 A CB -1.349 17.646 19.000 -0.008 0.000 0.849 135 A HN 0.727 nan 8.150 nan 0.000 0.445 136 G N -1.546 107.248 108.800 -0.011 0.000 2.623 136 G HA2 0.424 4.384 3.960 0.000 0.000 0.214 136 G HA3 0.424 4.384 3.960 0.000 0.000 0.214 136 G C 1.009 175.903 174.900 -0.010 0.000 1.138 136 G CA 0.741 45.835 45.100 -0.010 0.000 0.794 136 G HN 1.755 nan 8.290 nan 0.000 0.535 137 G N -1.273 107.522 108.800 -0.009 0.000 2.829 137 G HA2 -0.120 3.840 3.960 0.000 0.000 0.628 137 G HA3 -0.120 3.840 3.960 0.000 0.000 0.628 137 G C 0.823 175.726 174.900 0.004 0.000 1.412 137 G CA -0.090 45.010 45.100 0.000 0.000 0.864 137 G HN 0.875 nan 8.290 nan 0.000 0.544 138 V N 1.151 121.075 119.914 0.017 0.000 2.867 138 V HA 0.118 4.239 4.120 0.000 0.000 0.260 138 V C 2.600 178.702 176.094 0.013 0.000 1.099 138 V CA 3.204 65.522 62.300 0.030 0.000 1.122 138 V CB -0.757 31.088 31.823 0.037 0.000 0.708 138 V HN 1.830 nan 8.190 nan 0.000 0.490 139 G N -0.509 108.292 108.800 0.001 0.000 2.534 139 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 139 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 139 G C 1.681 176.568 174.900 -0.021 0.000 1.128 139 G CA 0.940 46.033 45.100 -0.010 0.000 0.784 139 G HN 0.723 nan 8.290 nan 0.000 0.542 140 S N 0.113 115.801 115.700 -0.019 0.000 2.461 140 S HA 0.101 4.571 4.470 0.000 0.000 0.228 140 S C 2.165 176.737 174.600 -0.047 0.000 1.005 140 S CA 0.348 58.530 58.200 -0.030 0.000 0.942 140 S CB -0.160 63.026 63.200 -0.024 0.000 0.776 140 S HN 0.341 nan 8.310 nan 0.000 0.514 141 I N 1.090 121.640 120.570 -0.033 0.000 2.339 141 I HA -0.048 4.122 4.170 0.000 0.000 0.245 141 I C 2.389 178.442 176.117 -0.106 0.000 1.096 141 I CA 0.557 61.815 61.300 -0.070 0.000 1.408 141 I CB -0.481 37.543 38.000 0.039 0.000 1.092 141 I HN 0.161 nan 8.210 nan 0.000 0.423 142 V N 1.217 121.098 119.914 -0.056 0.000 2.324 142 V HA -0.322 3.798 4.120 0.000 0.000 0.250 142 V C 2.492 178.543 176.094 -0.072 0.000 1.060 142 V CA 1.979 64.247 62.300 -0.054 0.000 1.042 142 V CB -0.776 31.028 31.823 -0.032 0.000 0.650 142 V HN 0.381 nan 8.190 nan 0.000 0.450 143 R N -0.811 119.648 120.500 -0.070 0.000 2.285 143 R HA -0.050 4.290 4.340 0.000 0.000 0.213 143 R C 1.986 178.225 176.300 -0.101 0.000 1.068 143 R CA 0.787 56.843 56.100 -0.072 0.000 1.004 143 R CB -0.163 30.102 30.300 -0.059 0.000 0.873 143 R HN 0.449 nan 8.270 nan 0.000 0.467 144 V N 0.776 120.603 119.914 -0.144 0.000 2.446 144 V HA -0.146 3.974 4.120 0.000 0.000 0.244 144 V C 2.141 178.134 176.094 -0.169 0.000 1.039 144 V CA 1.263 63.447 62.300 -0.194 0.000 1.045 144 V CB -0.236 31.375 31.823 -0.354 0.000 0.681 144 V HN 0.269 nan 8.190 nan 0.000 0.459 145 L N 0.831 121.961 121.223 -0.156 0.000 2.056 145 L HA -0.114 4.226 4.340 0.000 0.000 0.207 145 L C 2.688 179.512 176.870 -0.077 0.000 1.078 145 L CA 2.089 56.862 54.840 -0.111 0.000 0.749 145 L CB -1.305 40.700 42.059 -0.090 0.000 0.901 145 L HN 0.558 nan 8.230 nan 0.000 0.433 146 T N -2.162 112.350 114.554 -0.070 0.000 3.088 146 T HA 0.214 4.564 4.350 0.000 0.000 0.259 146 T C 0.955 175.628 174.700 -0.045 0.000 1.122 146 T CA 0.232 62.301 62.100 -0.053 0.000 1.095 146 T CB -0.240 68.600 68.868 -0.046 0.000 0.930 146 T HN 0.212 nan 8.240 nan 0.000 0.508 147 A N 1.800 124.587 122.820 -0.055 0.000 2.520 147 A HA 0.417 4.737 4.320 0.000 0.000 0.245 147 A C 1.404 178.971 177.584 -0.030 0.000 1.072 147 A CA -0.547 51.462 52.037 -0.047 0.000 0.761 147 A CB 0.297 19.256 19.000 -0.067 0.000 1.004 147 A HN 0.300 nan 8.150 nan 0.000 0.499 148 R N 1.254 121.748 120.500 -0.011 0.000 2.175 148 R HA 0.066 4.406 4.340 0.000 0.000 0.202 148 R C -0.401 175.900 176.300 0.001 0.000 1.018 148 R CA 0.811 56.917 56.100 0.011 0.000 1.029 148 R CB -0.271 30.056 30.300 0.046 0.000 0.959 148 R HN 0.640 nan 8.270 nan 0.000 0.480 149 K N 0.868 121.262 120.400 -0.010 0.000 2.281 149 K HA 0.300 4.620 4.320 0.000 0.000 0.272 149 K C -0.284 176.293 176.600 -0.038 0.000 1.048 149 K CA -0.098 56.178 56.287 -0.018 0.000 0.898 149 K CB 1.996 34.486 32.500 -0.017 0.000 1.128 149 K HN -0.173 nan 8.250 nan 0.000 0.460 150 T N 0.495 115.024 114.554 -0.042 0.000 2.812 150 T HA 0.517 4.867 4.350 0.000 0.000 0.294 150 T C -0.477 174.181 174.700 -0.070 0.000 1.159 150 T CA -0.779 61.279 62.100 -0.070 0.000 1.008 150 T CB 0.824 69.650 68.868 -0.070 0.000 1.289 150 T HN 0.314 nan 8.240 nan 0.000 0.514 151 V N 0.000 119.842 119.914 -0.120 0.000 2.409 151 V HA 0.000 4.120 4.120 0.000 0.000 0.244 151 V CA 0.000 62.244 62.300 -0.093 0.000 1.235 151 V CB 0.000 31.652 31.823 -0.285 0.000 1.184 151 V HN 0.000 nan 8.190 nan 0.000 0.556