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 2tnf_1_C DATA FIRST_RESID 9 DATA SEQUENCE SDKPVAHVVA NHQVEEQLEW LSQRANALLA NGMDLKDNQL VVPADGLYLV DATA SEQUENCE YSQVLFKGQG cPDYXVLLTH TVSRFAISYQ EKVNLLSAVK SPcPKDTPEG DATA SEQUENCE AELKPWYEPI YLGGVFQLEK GDQLSAEVNL PKYLDFAESG QVYFGVIAL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.597 174.600 -0.005 0.000 1.055 9 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 9 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 D N 1.403 121.803 120.400 -0.001 0.000 2.350 10 D HA 0.313 4.954 4.640 0.000 0.000 0.249 10 D C -0.482 175.820 176.300 0.003 0.000 1.119 10 D CA 0.093 54.093 54.000 0.001 0.000 0.886 10 D CB 0.616 41.419 40.800 0.004 0.000 1.195 10 D HN 0.417 nan 8.370 nan 0.000 0.437 11 K N 4.559 124.960 120.400 0.001 0.000 2.436 11 K HA 0.148 4.468 4.320 0.000 0.000 0.282 11 K C -2.208 174.408 176.600 0.027 0.000 1.044 11 K CA -1.183 55.106 56.287 0.003 0.000 1.028 11 K CB 0.330 32.828 32.500 -0.002 0.000 0.919 11 K HN 0.280 nan 8.250 nan 0.000 0.474 12 P HA -0.044 nan 4.420 nan 0.000 0.264 12 P C -0.933 176.422 177.300 0.090 0.000 1.193 12 P CA 0.003 63.153 63.100 0.083 0.000 0.763 12 P CB 0.740 32.538 31.700 0.164 0.000 0.810 13 V N 2.621 122.569 119.914 0.055 0.000 3.048 13 V HA 0.840 4.961 4.120 0.000 0.000 0.303 13 V C -1.738 174.358 176.094 0.004 0.000 1.214 13 V CA -0.655 61.675 62.300 0.049 0.000 0.984 13 V CB 2.096 33.950 31.823 0.052 0.000 1.054 13 V HN 0.620 nan 8.190 nan 0.000 0.430 14 A N 3.792 126.598 122.820 -0.025 0.000 2.517 14 A HA 0.826 5.146 4.320 0.000 0.000 0.297 14 A C -1.642 175.899 177.584 -0.072 0.000 1.050 14 A CA -0.306 51.676 52.037 -0.092 0.000 0.694 14 A CB 1.553 20.413 19.000 -0.234 0.000 1.277 14 A HN 1.670 nan 8.150 nan 0.000 0.400 15 H N 0.867 119.867 119.070 -0.117 0.000 3.239 15 H HA 0.537 5.093 4.556 0.000 0.000 0.320 15 H C -0.978 174.321 175.328 -0.048 0.000 1.074 15 H CA -0.278 55.729 56.048 -0.068 0.000 1.553 15 H CB 1.136 30.931 29.762 0.055 0.000 1.752 15 H HN 0.946 nan 8.280 nan 0.000 0.513 16 V N 3.038 122.730 119.914 -0.369 0.000 2.732 16 V HA 0.832 4.952 4.120 0.000 0.000 0.310 16 V C -0.109 175.977 176.094 -0.012 0.000 1.053 16 V CA -0.484 61.731 62.300 -0.142 0.000 0.957 16 V CB 1.425 33.177 31.823 -0.118 0.000 1.018 16 V HN 0.565 nan 8.190 nan 0.000 0.452 17 V N 0.185 120.241 119.914 0.237 0.000 2.864 17 V HA 0.997 5.117 4.120 0.000 0.000 0.314 17 V C 0.428 176.728 176.094 0.343 0.000 1.073 17 V CA -0.483 62.030 62.300 0.356 0.000 0.956 17 V CB 1.222 33.191 31.823 0.243 0.000 1.023 17 V HN 1.746 nan 8.190 nan 0.000 0.435 18 A N 2.333 125.242 122.820 0.149 0.000 2.462 18 A HA 0.386 4.706 4.320 0.000 0.000 0.243 18 A C 0.438 177.781 177.584 -0.402 0.000 1.076 18 A CA -0.069 51.745 52.037 -0.372 0.000 0.773 18 A CB -0.205 18.340 19.000 -0.757 0.000 1.010 18 A HN 1.065 nan 8.150 nan 0.000 0.493 19 N N 1.373 119.777 118.700 -0.494 0.000 2.405 19 N HA -0.021 4.720 4.740 0.000 0.000 0.260 19 N C 1.193 176.375 175.510 -0.548 0.000 1.152 19 N CA -0.024 52.802 53.050 -0.375 0.000 0.948 19 N CB 0.286 38.591 38.487 -0.304 0.000 1.111 19 N HN 0.730 nan 8.380 nan 0.000 0.485 20 H N 2.555 121.440 119.070 -0.309 0.000 2.547 20 H HA 0.027 4.583 4.556 0.000 0.000 0.272 20 H C 0.149 175.496 175.328 0.032 0.000 0.989 20 H CA 0.701 56.688 56.048 -0.101 0.000 1.214 20 H CB 0.280 30.071 29.762 0.048 0.000 1.389 20 H HN 0.643 nan 8.280 nan 0.000 0.577 21 Q N 1.404 120.900 119.800 -0.508 0.000 2.444 21 Q HA 0.096 4.436 4.340 0.000 0.000 0.206 21 Q C 0.455 176.383 176.000 -0.121 0.000 0.948 21 Q CA 0.427 56.051 55.803 -0.298 0.000 0.946 21 Q CB 0.782 29.303 28.738 -0.360 0.000 1.027 21 Q HN 0.404 nan 8.270 nan 0.000 0.513 22 V N -0.450 119.409 119.914 -0.091 0.000 2.266 22 V HA 0.305 4.425 4.120 0.000 0.000 0.271 22 V C -0.383 175.778 176.094 0.111 0.000 1.032 22 V CA -1.097 61.185 62.300 -0.029 0.000 0.806 22 V CB 0.482 32.255 31.823 -0.084 0.000 1.052 22 V HN 0.170 nan 8.190 nan 0.000 0.449 23 E N 3.119 123.377 120.200 0.096 0.000 2.383 23 E HA 0.346 4.697 4.350 0.000 0.000 0.264 23 E C 0.172 176.790 176.600 0.031 0.000 1.050 23 E CA 0.111 56.568 56.400 0.096 0.000 0.896 23 E CB 0.468 30.175 29.700 0.012 0.000 0.982 23 E HN 0.750 nan 8.360 nan 0.000 0.424 24 E N 0.194 120.379 120.200 -0.024 0.000 3.801 24 E HA -0.268 4.082 4.350 0.000 0.000 0.319 24 E C -0.589 175.997 176.600 -0.024 0.000 0.784 24 E CA 0.977 57.332 56.400 -0.074 0.000 1.183 24 E CB -1.119 28.515 29.700 -0.109 0.000 1.601 24 E HN 0.725 nan 8.360 nan 0.000 0.441 25 Q N -0.249 119.584 119.800 0.055 0.000 2.456 25 Q HA 0.586 4.926 4.340 0.000 0.000 0.283 25 Q C -1.352 174.659 176.000 0.018 0.000 1.084 25 Q CA -0.996 54.812 55.803 0.009 0.000 0.801 25 Q CB 2.138 30.853 28.738 -0.038 0.000 1.434 25 Q HN 0.040 nan 8.270 nan 0.000 0.419 26 L N 1.948 123.094 121.223 -0.128 0.000 2.313 26 L HA 0.349 4.689 4.340 0.000 0.000 0.273 26 L C -0.968 175.586 176.870 -0.526 0.000 1.028 26 L CA 0.239 54.861 54.840 -0.364 0.000 0.871 26 L CB 0.943 42.756 42.059 -0.409 0.000 1.242 26 L HN 0.602 nan 8.230 nan 0.000 0.434 27 E N 4.433 124.314 120.200 -0.532 0.000 2.155 27 E HA 0.224 4.574 4.350 0.000 0.000 0.264 27 E C -1.432 174.941 176.600 -0.378 0.000 0.886 27 E CA -0.667 55.502 56.400 -0.385 0.000 0.752 27 E CB 0.683 30.247 29.700 -0.227 0.000 1.133 27 E HN 0.578 nan 8.360 nan 0.000 0.414 28 W N 5.020 126.292 121.300 -0.046 0.000 2.238 28 W HA 0.321 4.981 4.660 -0.000 0.000 0.321 28 W C -0.163 176.333 176.519 -0.038 0.000 1.293 28 W CA -0.613 56.717 57.345 -0.024 0.000 1.204 28 W CB 0.643 30.134 29.460 0.051 0.000 1.167 28 W HN 0.284 nan 8.180 nan 0.000 0.553 29 L N 2.581 123.947 121.223 0.238 0.000 2.354 29 L HA 0.383 4.723 4.340 0.000 0.000 0.269 29 L C 0.900 177.834 176.870 0.107 0.000 1.005 29 L CA -0.614 54.297 54.840 0.119 0.000 0.819 29 L CB 2.176 44.274 42.059 0.065 0.000 1.311 29 L HN 0.614 nan 8.230 nan 0.000 0.423 30 S N -0.323 115.417 115.700 0.065 0.000 2.549 30 S HA 0.061 4.531 4.470 0.000 0.000 0.225 30 S C 0.631 175.259 174.600 0.047 0.000 1.039 30 S CA -0.381 57.847 58.200 0.047 0.000 0.942 30 S CB 0.196 63.407 63.200 0.018 0.000 0.881 30 S HN 0.701 nan 8.310 nan 0.000 0.503 31 Q N 1.933 121.758 119.800 0.043 0.000 2.894 31 Q HA 0.402 4.742 4.340 0.000 0.000 0.358 31 Q C -0.591 175.436 176.000 0.045 0.000 1.155 31 Q CA -0.104 55.721 55.803 0.037 0.000 0.960 31 Q CB 0.221 28.975 28.738 0.026 0.000 1.428 31 Q HN 0.198 nan 8.270 nan 0.000 0.437 32 R N -0.045 120.489 120.500 0.058 0.000 2.837 32 R HA 0.618 4.958 4.340 0.000 0.000 0.271 32 R C -0.704 175.633 176.300 0.062 0.000 0.993 32 R CA -1.089 55.051 56.100 0.066 0.000 0.931 32 R CB 0.974 31.327 30.300 0.088 0.000 1.206 32 R HN 0.259 nan 8.270 nan 0.000 0.474 33 A N 1.694 124.546 122.820 0.053 0.000 2.477 33 A HA 0.201 4.522 4.320 0.000 0.000 0.246 33 A C 0.280 177.895 177.584 0.051 0.000 1.078 33 A CA 0.078 52.139 52.037 0.042 0.000 0.770 33 A CB -0.137 18.881 19.000 0.030 0.000 1.011 33 A HN 0.801 nan 8.150 nan 0.000 0.494 34 N N -1.647 117.075 118.700 0.037 0.000 2.782 34 N HA -0.178 4.562 4.740 0.000 0.000 0.251 34 N C -0.116 175.447 175.510 0.087 0.000 1.101 34 N CA 1.289 54.355 53.050 0.027 0.000 0.764 34 N CB -1.663 36.827 38.487 0.006 0.000 1.122 34 N HN 1.303 nan 8.380 nan 0.000 0.561 35 A N 0.116 123.003 122.820 0.112 0.000 2.380 35 A HA 0.894 5.214 4.320 0.000 0.000 0.315 35 A C -0.263 177.384 177.584 0.104 0.000 1.101 35 A CA -0.513 51.627 52.037 0.171 0.000 0.771 35 A CB 1.482 20.566 19.000 0.139 0.000 1.287 35 A HN 0.133 nan 8.150 nan 0.000 0.436 36 L N 0.844 122.132 121.223 0.109 0.000 2.409 36 L HA 0.732 5.073 4.340 0.000 0.000 0.262 36 L C -1.415 175.467 176.870 0.021 0.000 0.992 36 L CA -0.775 54.101 54.840 0.059 0.000 0.817 36 L CB 2.375 44.474 42.059 0.066 0.000 1.350 36 L HN 0.606 nan 8.230 nan 0.000 0.411 37 L N 2.698 123.924 121.223 0.006 0.000 2.673 37 L HA 0.790 5.130 4.340 0.000 0.000 0.255 37 L C -1.112 175.754 176.870 -0.006 0.000 1.015 37 L CA 0.258 55.087 54.840 -0.018 0.000 0.930 37 L CB 1.155 43.199 42.059 -0.024 0.000 1.185 37 L HN 0.748 nan 8.230 nan 0.000 0.457 38 A N 2.483 125.302 122.820 -0.002 0.000 2.583 38 A HA 0.739 5.059 4.320 0.000 0.000 0.289 38 A C -0.129 177.462 177.584 0.012 0.000 1.151 38 A CA -0.280 51.761 52.037 0.006 0.000 0.695 38 A CB 1.049 20.055 19.000 0.011 0.000 1.290 38 A HN 0.637 nan 8.150 nan 0.000 0.419 39 N N -0.618 118.090 118.700 0.014 0.000 2.721 39 N HA -0.213 4.527 4.740 0.000 0.000 0.249 39 N C 0.925 176.450 175.510 0.025 0.000 1.072 39 N CA 2.736 55.797 53.050 0.019 0.000 0.710 39 N CB -1.379 37.121 38.487 0.022 0.000 0.993 39 N HN 2.315 nan 8.380 nan 0.000 0.547 40 G N -2.398 106.413 108.800 0.018 0.000 2.218 40 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 40 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 40 G C 0.099 175.006 174.900 0.011 0.000 0.994 40 G CA 0.240 45.352 45.100 0.020 0.000 0.637 40 G HN 0.229 nan 8.290 nan 0.000 0.505 41 M N 1.318 120.919 119.600 0.002 0.000 2.245 41 M HA 0.501 4.981 4.480 0.000 0.000 0.344 41 M C -0.170 176.104 176.300 -0.044 0.000 1.170 41 M CA 0.052 55.332 55.300 -0.033 0.000 1.135 41 M CB 0.830 33.398 32.600 -0.053 0.000 1.574 41 M HN 0.288 nan 8.290 nan 0.000 0.452 42 D N 2.200 122.563 120.400 -0.061 0.000 2.575 42 D HA 0.577 5.217 4.640 0.000 0.000 0.236 42 D C -1.823 174.438 176.300 -0.065 0.000 1.075 42 D CA -0.538 53.434 54.000 -0.047 0.000 0.860 42 D CB 1.663 42.446 40.800 -0.027 0.000 1.475 42 D HN 0.386 nan 8.370 nan 0.000 0.474 43 L N 2.932 124.129 121.223 -0.042 0.000 2.318 43 L HA 0.528 4.868 4.340 0.000 0.000 0.277 43 L C -1.179 175.691 176.870 0.000 0.000 1.008 43 L CA -0.339 54.483 54.840 -0.030 0.000 0.846 43 L CB 0.686 42.734 42.059 -0.018 0.000 1.220 43 L HN 0.405 nan 8.230 nan 0.000 0.423 44 K N 4.112 124.517 120.400 0.009 0.000 2.507 44 K HA 0.388 4.708 4.320 0.000 0.000 0.251 44 K C -0.879 175.735 176.600 0.023 0.000 0.943 44 K CA -0.392 55.904 56.287 0.014 0.000 0.794 44 K CB 1.160 33.664 32.500 0.007 0.000 1.188 44 K HN 0.585 nan 8.250 nan 0.000 0.428 45 D N 3.336 123.748 120.400 0.021 0.000 2.708 45 D HA -0.211 4.429 4.640 0.000 0.000 0.236 45 D C -0.316 176.010 176.300 0.043 0.000 1.146 45 D CA 1.482 55.490 54.000 0.015 0.000 0.662 45 D CB -0.944 39.850 40.800 -0.010 0.000 1.059 45 D HN 0.974 nan 8.370 nan 0.000 0.428 46 N N -0.773 117.981 118.700 0.090 0.000 2.800 46 N HA -0.245 4.495 4.740 0.000 0.000 0.250 46 N C -0.814 174.861 175.510 0.275 0.000 1.078 46 N CA 1.678 54.848 53.050 0.200 0.000 0.804 46 N CB -0.345 38.230 38.487 0.146 0.000 1.135 46 N HN 0.620 nan 8.380 nan 0.000 0.565 47 Q N -0.151 119.740 119.800 0.151 0.000 2.377 47 Q HA 0.527 4.867 4.340 0.000 0.000 0.271 47 Q C -0.465 175.552 176.000 0.027 0.000 1.077 47 Q CA -0.851 55.033 55.803 0.135 0.000 0.820 47 Q CB 1.879 30.660 28.738 0.071 0.000 1.347 47 Q HN 0.173 nan 8.270 nan 0.000 0.444 48 L N 2.217 123.410 121.223 -0.049 0.000 2.265 48 L HA 0.371 4.711 4.340 0.000 0.000 0.288 48 L C -0.753 176.026 176.870 -0.151 0.000 1.058 48 L CA -0.740 53.964 54.840 -0.226 0.000 0.809 48 L CB 1.006 42.718 42.059 -0.578 0.000 1.179 48 L HN 0.317 nan 8.230 nan 0.000 0.429 49 V N 4.550 124.391 119.914 -0.123 0.000 2.370 49 V HA 0.266 4.386 4.120 0.000 0.000 0.283 49 V C 0.235 176.253 176.094 -0.126 0.000 1.023 49 V CA -0.884 61.360 62.300 -0.094 0.000 0.857 49 V CB 1.621 33.420 31.823 -0.041 0.000 0.985 49 V HN 0.516 nan 8.190 nan 0.000 0.443 50 V N 3.980 123.789 119.914 -0.175 0.000 2.583 50 V HA 0.438 4.558 4.120 0.000 0.000 0.287 50 V C -1.247 174.819 176.094 -0.047 0.000 1.051 50 V CA -1.229 60.950 62.300 -0.201 0.000 1.010 50 V CB 1.127 32.630 31.823 -0.534 0.000 0.988 50 V HN 0.722 nan 8.190 nan 0.000 0.478 51 P HA 0.342 nan 4.420 nan 0.000 0.251 51 P C 0.195 177.544 177.300 0.080 0.000 1.223 51 P CA 0.826 63.957 63.100 0.052 0.000 0.796 51 P CB 0.671 32.403 31.700 0.053 0.000 1.068 52 A N -0.538 122.368 122.820 0.143 0.000 2.610 52 A HA 0.500 4.820 4.320 0.000 0.000 0.291 52 A C -1.462 176.244 177.584 0.204 0.000 1.086 52 A CA -0.631 51.489 52.037 0.139 0.000 0.677 52 A CB 0.431 19.497 19.000 0.109 0.000 1.278 52 A HN -0.207 nan 8.150 nan 0.000 0.414 53 D N 0.089 120.570 120.400 0.135 0.000 2.414 53 D HA 0.528 5.169 4.640 0.000 0.000 0.242 53 D C 0.627 177.008 176.300 0.135 0.000 1.129 53 D CA 2.008 56.093 54.000 0.141 0.000 0.885 53 D CB 1.212 42.060 40.800 0.079 0.000 1.198 53 D HN 1.294 nan 8.370 nan 0.000 0.437 54 G N -0.064 108.832 108.800 0.160 0.000 2.356 54 G HA2 0.198 4.158 3.960 0.000 0.000 0.300 54 G HA3 0.198 4.158 3.960 0.000 0.000 0.300 54 G C -1.562 173.346 174.900 0.013 0.000 1.331 54 G CA -1.033 44.068 45.100 0.002 0.000 0.905 54 G HN 0.376 nan 8.290 nan 0.000 0.587 55 L N 0.155 121.292 121.223 -0.144 0.000 2.312 55 L HA 0.676 5.016 4.340 0.000 0.000 0.281 55 L C -0.768 175.963 176.870 -0.232 0.000 1.070 55 L CA -0.612 54.195 54.840 -0.055 0.000 0.805 55 L CB 1.054 43.081 42.059 -0.054 0.000 1.174 55 L HN 0.563 nan 8.230 nan 0.000 0.434 56 Y N 2.423 122.776 120.300 0.088 0.000 2.504 56 Y HA 0.397 4.947 4.550 0.000 0.000 0.344 56 Y C -0.489 175.496 175.900 0.142 0.000 1.023 56 Y CA -0.866 57.295 58.100 0.102 0.000 1.020 56 Y CB 2.038 40.559 38.460 0.101 0.000 1.282 56 Y HN 0.303 nan 8.280 nan 0.000 0.454 57 L N 3.843 125.245 121.223 0.297 0.000 2.290 57 L HA 0.752 5.092 4.340 0.000 0.000 0.284 57 L C -1.198 175.884 176.870 0.354 0.000 1.078 57 L CA -0.342 54.674 54.840 0.294 0.000 0.815 57 L CB 0.641 42.858 42.059 0.263 0.000 1.162 57 L HN 0.426 nan 8.230 nan 0.000 0.435 58 V N 6.721 126.867 119.914 0.388 0.000 2.531 58 V HA 0.575 4.696 4.120 0.000 0.000 0.301 58 V C -0.900 175.385 176.094 0.319 0.000 1.034 58 V CA -0.527 61.935 62.300 0.270 0.000 0.865 58 V CB 1.201 33.179 31.823 0.258 0.000 0.995 58 V HN 0.782 nan 8.190 nan 0.000 0.424 59 Y N 1.816 122.232 120.300 0.193 0.000 2.625 59 Y HA 0.900 5.450 4.550 0.000 0.000 0.338 59 Y C -0.572 175.367 175.900 0.064 0.000 1.123 59 Y CA -1.099 57.053 58.100 0.087 0.000 1.046 59 Y CB 1.993 40.548 38.460 0.158 0.000 1.299 59 Y HN 0.570 nan 8.280 nan 0.000 0.464 60 S N 1.151 116.817 115.700 -0.056 0.000 2.543 60 S HA 0.452 4.922 4.470 0.000 0.000 0.274 60 S C -2.188 172.281 174.600 -0.218 0.000 1.149 60 S CA -0.651 57.493 58.200 -0.094 0.000 0.866 60 S CB 1.939 65.049 63.200 -0.151 0.000 1.111 60 S HN 1.027 nan 8.310 nan 0.000 0.457 61 Q N 2.396 121.944 119.800 -0.420 0.000 2.372 61 Q HA 0.755 5.095 4.340 0.000 0.000 0.273 61 Q C -1.476 174.266 176.000 -0.430 0.000 1.078 61 Q CA -0.831 54.717 55.803 -0.425 0.000 0.806 61 Q CB 2.009 30.352 28.738 -0.657 0.000 1.332 61 Q HN 0.809 nan 8.270 nan 0.000 0.435 62 V N 0.735 120.367 119.914 -0.469 0.000 3.040 62 V HA 0.814 4.935 4.120 0.000 0.000 0.312 62 V C -1.607 174.242 176.094 -0.409 0.000 1.115 62 V CA -1.006 60.964 62.300 -0.549 0.000 0.998 62 V CB 1.919 33.154 31.823 -0.979 0.000 1.042 62 V HN 0.742 nan 8.190 nan 0.000 0.433 63 L N 2.642 123.636 121.223 -0.381 0.000 2.409 63 L HA 0.827 5.167 4.340 0.000 0.000 0.272 63 L C -1.373 175.342 176.870 -0.259 0.000 0.980 63 L CA -0.187 54.549 54.840 -0.173 0.000 0.826 63 L CB 1.556 43.626 42.059 0.017 0.000 1.268 63 L HN 0.683 nan 8.230 nan 0.000 0.407 64 F N 3.936 123.940 119.950 0.090 0.000 2.507 64 F HA 0.714 5.241 4.527 0.000 0.000 0.327 64 F C 0.093 175.852 175.800 -0.069 0.000 1.068 64 F CA -0.537 57.511 58.000 0.080 0.000 0.965 64 F CB 1.782 40.943 39.000 0.267 0.000 1.192 64 F HN 0.379 nan 8.300 nan 0.000 0.476 65 K N 0.704 120.967 120.400 -0.229 0.000 2.527 65 K HA 0.794 5.114 4.320 0.000 0.000 0.260 65 K C -1.193 174.582 176.600 -1.376 0.000 0.937 65 K CA -0.681 55.012 56.287 -0.990 0.000 0.826 65 K CB 2.454 34.445 32.500 -0.848 0.000 1.359 65 K HN 0.879 nan 8.250 nan 0.000 0.434 66 G N 1.364 108.833 108.800 -2.218 0.000 2.660 66 G HA2 0.375 4.335 3.960 0.000 0.000 0.290 66 G HA3 0.375 4.335 3.960 0.000 0.000 0.290 66 G C -2.050 172.181 174.900 -1.115 0.000 1.432 66 G CA -0.475 43.732 45.100 -1.488 0.000 0.807 66 G HN 0.470 nan 8.290 nan 0.000 0.485 67 Q N -0.684 118.884 119.800 -0.386 0.000 2.271 67 Q HA 0.500 4.840 4.340 0.000 0.000 0.268 67 Q C 0.631 176.648 176.000 0.028 0.000 1.021 67 Q CA 0.246 55.946 55.803 -0.171 0.000 0.802 67 Q CB 1.521 30.168 28.738 -0.152 0.000 1.282 67 Q HN 2.005 nan 8.270 nan 0.000 0.431 68 G N 1.809 110.669 108.800 0.100 0.000 2.253 68 G HA2 -0.331 3.629 3.960 0.000 0.000 0.251 68 G HA3 -0.331 3.629 3.960 0.000 0.000 0.251 68 G C 0.449 175.427 174.900 0.130 0.000 0.998 68 G CA -0.204 44.959 45.100 0.105 0.000 0.621 68 G HN 1.204 nan 8.290 nan 0.000 0.524 69 c N 0.582 119.303 118.600 0.201 0.000 4.167 69 c HA -0.146 4.424 4.570 0.000 0.000 0.302 69 c C 0.514 174.652 174.090 0.081 0.000 1.384 69 c CA 0.705 57.113 56.329 0.131 0.000 2.041 69 c CB -1.434 41.113 42.510 0.061 0.000 1.303 69 c HN 0.734 nan 8.230 nan 0.000 0.718 70 P HA -0.024 nan 4.420 nan 0.000 0.222 70 P C 0.237 177.575 177.300 0.063 0.000 1.147 70 P CA 1.612 64.752 63.100 0.067 0.000 0.790 70 P CB 0.279 32.020 31.700 0.068 0.000 0.780 71 D N -1.262 119.177 120.400 0.065 0.000 2.575 71 D HA 0.171 4.811 4.640 0.000 0.000 0.236 71 D C -0.706 175.609 176.300 0.025 0.000 1.075 71 D CA -0.568 53.467 54.000 0.058 0.000 0.860 71 D CB 1.872 42.709 40.800 0.063 0.000 1.475 71 D HN -0.057 nan 8.370 nan 0.000 0.474 75 L N 4.000 124.904 121.223 -0.532 0.000 2.298 75 L HA 0.634 4.974 4.340 0.000 0.000 0.284 75 L C -0.613 176.055 176.870 -0.337 0.000 1.013 75 L CA -0.529 54.065 54.840 -0.411 0.000 0.824 75 L CB 1.584 43.498 42.059 -0.243 0.000 1.221 75 L HN 0.596 nan 8.230 nan 0.000 0.418 76 L N 3.517 124.494 121.223 -0.410 0.000 2.289 76 L HA 0.549 4.889 4.340 0.000 0.000 0.285 76 L C 0.441 177.195 176.870 -0.194 0.000 1.049 76 L CA -0.307 54.248 54.840 -0.473 0.000 0.804 76 L CB 1.577 43.053 42.059 -0.972 0.000 1.195 76 L HN 0.588 nan 8.230 nan 0.000 0.428 77 T N -1.306 113.229 114.554 -0.032 0.000 2.893 77 T HA 0.436 4.786 4.350 0.000 0.000 0.291 77 T C -0.935 173.938 174.700 0.289 0.000 1.028 77 T CA -0.728 61.435 62.100 0.105 0.000 0.995 77 T CB 1.834 70.732 68.868 0.051 0.000 1.051 77 T HN 0.683 nan 8.240 nan 0.000 0.470 78 H N 0.673 119.824 119.070 0.135 0.000 2.689 78 H HA 0.549 5.105 4.556 0.000 0.000 0.346 78 H C -1.436 173.906 175.328 0.024 0.000 1.037 78 H CA -0.730 55.381 56.048 0.105 0.000 1.234 78 H CB 1.860 31.690 29.762 0.113 0.000 1.572 78 H HN 0.804 nan 8.280 nan 0.000 0.524 79 T N 4.690 119.169 114.554 -0.125 0.000 2.952 79 T HA 0.221 4.571 4.350 0.000 0.000 0.305 79 T C -0.897 173.631 174.700 -0.286 0.000 1.064 79 T CA -0.612 61.362 62.100 -0.211 0.000 1.008 79 T CB 1.792 70.609 68.868 -0.084 0.000 1.078 79 T HN 0.283 nan 8.240 nan 0.000 0.459 80 V N 3.030 122.754 119.914 -0.317 0.000 2.370 80 V HA 0.611 4.732 4.120 0.000 0.000 0.283 80 V C -0.019 175.938 176.094 -0.229 0.000 1.023 80 V CA -0.443 61.666 62.300 -0.317 0.000 0.857 80 V CB 1.517 33.146 31.823 -0.323 0.000 0.985 80 V HN 1.001 nan 8.190 nan 0.000 0.443 81 S N 4.385 119.981 115.700 -0.174 0.000 2.648 81 S HA 0.696 5.166 4.470 0.000 0.000 0.305 81 S C -0.415 174.131 174.600 -0.090 0.000 1.094 81 S CA -0.819 57.307 58.200 -0.123 0.000 0.983 81 S CB 2.037 65.194 63.200 -0.073 0.000 1.101 81 S HN 0.729 nan 8.310 nan 0.000 0.514 82 R N 0.943 121.403 120.500 -0.067 0.000 2.437 82 R HA 0.530 4.870 4.340 0.000 0.000 0.310 82 R C -2.018 174.323 176.300 0.069 0.000 0.955 82 R CA -0.486 55.599 56.100 -0.026 0.000 0.851 82 R CB 0.752 31.008 30.300 -0.073 0.000 1.161 82 R HN 0.590 nan 8.270 nan 0.000 0.446 83 F N 3.507 123.410 119.950 -0.079 0.000 2.460 83 F HA 0.604 5.131 4.527 0.000 0.000 0.341 83 F C -0.971 174.803 175.800 -0.044 0.000 1.130 83 F CA -0.493 57.460 58.000 -0.079 0.000 0.962 83 F CB 1.686 40.645 39.000 -0.068 0.000 1.171 83 F HN 0.664 nan 8.300 nan 0.000 0.436 84 A N 5.990 128.547 122.820 -0.438 0.000 2.306 84 A HA 0.693 5.014 4.320 0.000 0.000 0.330 84 A C -0.327 177.008 177.584 -0.414 0.000 1.146 84 A CA -0.753 51.114 52.037 -0.283 0.000 0.827 84 A CB 0.582 19.522 19.000 -0.100 0.000 1.178 84 A HN 0.730 nan 8.150 nan 0.000 0.490 85 I N 1.402 121.856 120.570 -0.193 0.000 2.410 85 I HA 0.360 4.530 4.170 0.000 0.000 0.288 85 I C 0.721 176.788 176.117 -0.082 0.000 1.106 85 I CA 0.344 61.562 61.300 -0.138 0.000 1.389 85 I CB -0.172 37.801 38.000 -0.045 0.000 1.561 85 I HN 0.510 nan 8.210 nan 0.000 0.605 86 S N 1.861 117.508 115.700 -0.087 0.000 1.853 86 S HA 0.045 4.515 4.470 0.000 0.000 0.218 86 S C -0.554 174.066 174.600 0.032 0.000 0.823 86 S CA -0.105 58.080 58.200 -0.026 0.000 1.614 86 S CB 0.202 63.392 63.200 -0.017 0.000 1.088 86 S HN 0.474 nan 8.310 nan 0.000 0.475 87 Y N 2.906 123.085 120.300 -0.202 0.000 2.544 87 Y HA 0.593 5.143 4.550 0.000 0.000 0.347 87 Y C 0.023 175.707 175.900 -0.360 0.000 1.089 87 Y CA -0.827 57.155 58.100 -0.197 0.000 1.230 87 Y CB 0.636 39.010 38.460 -0.144 0.000 1.101 87 Y HN 0.200 nan 8.280 nan 0.000 0.641 88 Q N 2.558 122.193 119.800 -0.274 0.000 2.216 88 Q HA 0.045 4.385 4.340 0.000 0.000 0.175 88 Q C -0.434 175.433 176.000 -0.221 0.000 0.816 88 Q CA 0.679 56.203 55.803 -0.465 0.000 1.016 88 Q CB -0.252 28.430 28.738 -0.094 0.000 1.400 88 Q HN 0.577 nan 8.270 nan 0.000 0.373 89 E N 0.018 119.962 120.200 -0.427 0.000 2.335 89 E HA 0.184 4.534 4.350 0.000 0.000 0.280 89 E C -1.127 175.385 176.600 -0.147 0.000 0.918 89 E CA -0.668 55.645 56.400 -0.144 0.000 0.765 89 E CB 1.114 30.610 29.700 -0.339 0.000 1.218 89 E HN 0.106 nan 8.360 nan 0.000 0.425 90 K N 1.418 121.876 120.400 0.097 0.000 2.401 90 K HA 0.224 4.544 4.320 0.000 0.000 0.278 90 K C 0.028 176.589 176.600 -0.066 0.000 1.018 90 K CA -0.127 56.193 56.287 0.054 0.000 0.981 90 K CB 0.870 33.386 32.500 0.026 0.000 0.933 90 K HN 0.343 nan 8.250 nan 0.000 0.477 91 V N 0.129 120.010 119.914 -0.054 0.000 2.588 91 V HA 0.359 4.480 4.120 0.000 0.000 0.304 91 V C -0.675 175.388 176.094 -0.052 0.000 1.042 91 V CA -1.300 60.976 62.300 -0.039 0.000 0.877 91 V CB 1.736 33.562 31.823 0.006 0.000 0.996 91 V HN 0.558 nan 8.190 nan 0.000 0.425 92 N N 3.601 122.275 118.700 -0.043 0.000 2.468 92 N HA 0.368 5.108 4.740 0.000 0.000 0.265 92 N C 0.627 176.076 175.510 -0.101 0.000 1.199 92 N CA -0.056 52.953 53.050 -0.068 0.000 0.928 92 N CB 1.354 39.820 38.487 -0.034 0.000 1.059 92 N HN 0.814 nan 8.380 nan 0.000 0.467 93 L N 1.467 122.568 121.223 -0.205 0.000 2.362 93 L HA 0.304 4.644 4.340 0.000 0.000 0.204 93 L C 0.097 176.881 176.870 -0.142 0.000 1.060 93 L CA 0.656 55.269 54.840 -0.379 0.000 0.827 93 L CB 0.141 41.661 42.059 -0.898 0.000 1.027 93 L HN 0.314 nan 8.230 nan 0.000 0.474 94 L N -1.425 119.723 121.223 -0.125 0.000 2.472 94 L HA 0.531 4.871 4.340 0.000 0.000 0.260 94 L C -0.788 176.025 176.870 -0.096 0.000 0.963 94 L CA -0.218 54.601 54.840 -0.034 0.000 0.829 94 L CB 2.227 44.272 42.059 -0.023 0.000 1.348 94 L HN -0.218 nan 8.230 nan 0.000 0.408 95 S N 0.960 116.632 115.700 -0.047 0.000 2.552 95 S HA 0.936 5.406 4.470 0.000 0.000 0.272 95 S C -1.814 172.789 174.600 0.004 0.000 1.150 95 S CA 0.020 58.189 58.200 -0.052 0.000 0.849 95 S CB 1.975 65.157 63.200 -0.029 0.000 1.113 95 S HN 0.943 nan 8.310 nan 0.000 0.458 96 A N 2.057 124.896 122.820 0.032 0.000 2.606 96 A HA 0.864 5.184 4.320 0.000 0.000 0.293 96 A C -1.681 175.952 177.584 0.083 0.000 1.082 96 A CA -0.578 51.502 52.037 0.071 0.000 0.685 96 A CB 1.542 20.606 19.000 0.107 0.000 1.284 96 A HN 1.013 nan 8.150 nan 0.000 0.408 97 V N 0.737 120.685 119.914 0.057 0.000 2.876 97 V HA 0.662 4.782 4.120 0.000 0.000 0.312 97 V C -0.396 175.697 176.094 -0.002 0.000 1.085 97 V CA -0.732 61.579 62.300 0.018 0.000 0.945 97 V CB 2.066 33.884 31.823 -0.008 0.000 1.017 97 V HN 0.879 nan 8.190 nan 0.000 0.428 98 K N 1.510 121.870 120.400 -0.067 0.000 2.502 98 K HA 0.645 4.965 4.320 0.000 0.000 0.257 98 K C -1.020 175.433 176.600 -0.245 0.000 0.938 98 K CA -0.560 55.661 56.287 -0.110 0.000 0.819 98 K CB 2.440 34.901 32.500 -0.065 0.000 1.333 98 K HN 0.824 nan 8.250 nan 0.000 0.434 99 S N 1.117 116.667 115.700 -0.250 0.000 2.622 99 S HA 0.301 4.771 4.470 0.000 0.000 0.283 99 S C -1.565 172.784 174.600 -0.418 0.000 1.197 99 S CA -0.990 56.993 58.200 -0.363 0.000 1.146 99 S CB 1.103 64.180 63.200 -0.204 0.000 1.007 99 S HN 0.495 nan 8.310 nan 0.000 0.478 100 P HA 0.276 nan 4.420 nan 0.000 0.240 100 P C -0.192 176.627 177.300 -0.802 0.000 1.190 100 P CA 0.046 62.609 63.100 -0.895 0.000 0.781 100 P CB 0.011 30.624 31.700 -1.811 0.000 0.931 101 c N 0.331 118.577 118.600 -0.589 0.000 3.154 101 c HA 0.661 5.231 4.570 0.000 0.000 0.312 101 c C -2.492 171.587 174.090 -0.019 0.000 1.349 101 c CA -1.450 54.684 56.329 -0.326 0.000 1.518 101 c CB 2.597 44.911 42.510 -0.326 0.000 1.934 101 c HN 0.176 nan 8.230 nan 0.000 0.462 102 P HA 0.364 nan 4.420 nan 0.000 0.287 102 P C -0.097 177.281 177.300 0.130 0.000 1.292 102 P CA -0.295 62.866 63.100 0.101 0.000 0.879 102 P CB 0.918 32.626 31.700 0.013 0.000 1.214 103 K N 0.153 120.570 120.400 0.029 0.000 2.173 103 K HA -0.120 4.200 4.320 0.000 0.000 0.207 103 K C 0.373 177.001 176.600 0.047 0.000 1.046 103 K CA 1.802 58.107 56.287 0.030 0.000 0.929 103 K CB -0.691 31.772 32.500 -0.062 0.000 0.720 103 K HN 0.740 nan 8.250 nan 0.000 0.453 104 D N -3.521 116.896 120.400 0.027 0.000 2.725 104 D HA 0.038 4.678 4.640 0.000 0.000 0.292 104 D C -0.955 175.357 176.300 0.020 0.000 1.288 104 D CA -0.754 53.262 54.000 0.027 0.000 0.784 104 D CB 0.426 41.237 40.800 0.018 0.000 1.308 104 D HN -0.056 nan 8.370 nan 0.000 0.429 105 T N -2.061 112.508 114.554 0.025 0.000 2.946 105 T HA 0.231 4.581 4.350 0.000 0.000 0.311 105 T C -1.565 173.143 174.700 0.014 0.000 1.063 105 T CA -0.568 61.546 62.100 0.024 0.000 1.139 105 T CB 0.582 69.467 68.868 0.030 0.000 0.994 105 T HN 0.190 nan 8.240 nan 0.000 0.547 106 P HA -0.095 nan 4.420 nan 0.000 0.211 106 P C 0.277 177.581 177.300 0.006 0.000 1.181 106 P CA 1.241 64.345 63.100 0.006 0.000 0.929 106 P CB 0.155 31.860 31.700 0.008 0.000 0.789 107 E N -2.164 118.041 120.200 0.009 0.000 2.256 107 E HA 0.408 4.758 4.350 0.000 0.000 0.268 107 E C 0.614 177.221 176.600 0.011 0.000 0.877 107 E CA -0.171 56.234 56.400 0.008 0.000 0.757 107 E CB 1.058 30.762 29.700 0.007 0.000 1.183 107 E HN 0.186 nan 8.360 nan 0.000 0.418 108 G N 3.545 112.351 108.800 0.010 0.000 3.099 108 G HA2 -0.270 3.690 3.960 0.000 0.000 0.331 108 G HA3 -0.270 3.690 3.960 0.000 0.000 0.331 108 G C 0.047 174.956 174.900 0.015 0.000 1.216 108 G CA 0.313 45.420 45.100 0.011 0.000 0.977 108 G HN 1.430 nan 8.290 nan 0.000 0.600 109 A N 0.123 122.954 122.820 0.018 0.000 2.511 109 A HA 0.611 4.931 4.320 0.000 0.000 0.292 109 A C -0.227 177.374 177.584 0.028 0.000 1.045 109 A CA 0.822 52.873 52.037 0.024 0.000 0.870 109 A CB 0.511 19.524 19.000 0.022 0.000 1.361 109 A HN 1.515 nan 8.150 nan 0.000 0.396 110 E N 1.846 122.068 120.200 0.036 0.000 2.409 110 E HA 0.527 4.877 4.350 0.000 0.000 0.257 110 E C -0.365 176.261 176.600 0.043 0.000 1.150 110 E CA -0.437 55.989 56.400 0.043 0.000 0.942 110 E CB 0.590 30.324 29.700 0.056 0.000 0.979 110 E HN 0.573 nan 8.360 nan 0.000 0.447 111 L N -0.776 120.472 121.223 0.042 0.000 3.360 111 L HA 0.247 4.587 4.340 0.000 0.000 0.303 111 L C -0.067 176.821 176.870 0.030 0.000 1.218 111 L CA -0.528 54.331 54.840 0.032 0.000 1.059 111 L CB 0.406 42.478 42.059 0.023 0.000 1.468 111 L HN 0.279 nan 8.230 nan 0.000 0.614 112 K N 2.801 123.230 120.400 0.048 0.000 2.172 112 K HA 0.426 4.746 4.320 0.000 0.000 0.276 112 K C -2.357 174.269 176.600 0.045 0.000 1.013 112 K CA -1.846 54.472 56.287 0.052 0.000 0.913 112 K CB 1.134 33.678 32.500 0.072 0.000 1.055 112 K HN -0.173 nan 8.250 nan 0.000 0.461 113 P HA 0.143 nan 4.420 nan 0.000 0.275 113 P C -0.372 176.898 177.300 -0.050 0.000 1.227 113 P CA -0.339 62.667 63.100 -0.157 0.000 0.781 113 P CB 0.476 32.050 31.700 -0.209 0.000 0.906 114 W N 2.525 123.759 121.300 -0.111 0.000 2.578 114 W HA 0.566 5.227 4.660 0.000 0.000 0.353 114 W C -1.875 174.536 176.519 -0.180 0.000 1.088 114 W CA -0.995 56.324 57.345 -0.044 0.000 1.235 114 W CB 0.260 29.689 29.460 -0.052 0.000 1.362 114 W HN 0.289 nan 8.180 nan 0.000 0.592 115 Y N 0.704 121.237 120.300 0.388 0.000 2.457 115 Y HA 0.290 4.840 4.550 0.000 0.000 0.343 115 Y C -0.253 175.870 175.900 0.372 0.000 0.994 115 Y CA -0.867 57.403 58.100 0.282 0.000 1.031 115 Y CB 2.296 40.830 38.460 0.123 0.000 1.246 115 Y HN 0.291 nan 8.280 nan 0.000 0.449 116 E N 4.739 125.265 120.200 0.543 0.000 2.281 116 E HA 0.309 4.659 4.350 0.000 0.000 0.266 116 E C -3.060 173.761 176.600 0.369 0.000 0.893 116 E CA -1.899 54.745 56.400 0.408 0.000 0.798 116 E CB 2.788 32.694 29.700 0.342 0.000 1.245 116 E HN 0.243 nan 8.360 nan 0.000 0.410 117 P HA 0.561 nan 4.420 nan 0.000 0.290 117 P C -0.328 177.087 177.300 0.192 0.000 1.283 117 P CA -0.656 62.550 63.100 0.176 0.000 0.869 117 P CB 1.744 33.540 31.700 0.159 0.000 1.100 118 I N 1.733 122.392 120.570 0.149 0.000 2.569 118 I HA 0.327 4.497 4.170 0.000 0.000 0.290 118 I C -1.061 175.207 176.117 0.251 0.000 1.088 118 I CA -0.896 60.539 61.300 0.225 0.000 1.047 118 I CB 2.354 40.531 38.000 0.294 0.000 1.237 118 I HN 0.343 nan 8.210 nan 0.000 0.421 119 Y N 6.821 127.226 120.300 0.175 0.000 2.393 119 Y HA 0.748 5.298 4.550 0.000 0.000 0.341 119 Y C -1.410 174.598 175.900 0.180 0.000 0.988 119 Y CA -0.567 57.640 58.100 0.179 0.000 1.078 119 Y CB 1.466 40.020 38.460 0.156 0.000 1.203 119 Y HN 0.355 nan 8.280 nan 0.000 0.453 120 L N 5.003 126.031 121.223 -0.324 0.000 2.401 120 L HA 0.913 5.253 4.340 0.000 0.000 0.266 120 L C -0.459 176.331 176.870 -0.133 0.000 0.991 120 L CA -1.014 53.755 54.840 -0.119 0.000 0.818 120 L CB 2.500 44.432 42.059 -0.211 0.000 1.321 120 L HN 0.852 nan 8.230 nan 0.000 0.413 121 G N 0.631 109.531 108.800 0.165 0.000 2.716 121 G HA2 0.628 4.588 3.960 0.000 0.000 0.299 121 G HA3 0.628 4.588 3.960 0.000 0.000 0.299 121 G C -1.319 173.759 174.900 0.298 0.000 1.450 121 G CA -0.003 45.279 45.100 0.302 0.000 0.968 121 G HN 0.907 nan 8.290 nan 0.000 0.566 122 G N -1.057 107.938 108.800 0.325 0.000 2.523 122 G HA2 0.647 4.607 3.960 0.000 0.000 0.291 122 G HA3 0.647 4.607 3.960 0.000 0.000 0.291 122 G C -1.677 173.204 174.900 -0.032 0.000 1.450 122 G CA -0.401 44.766 45.100 0.112 0.000 0.790 122 G HN 1.174 nan 8.290 nan 0.000 0.496 123 V N 0.403 120.096 119.914 -0.368 0.000 2.427 123 V HA 0.764 4.884 4.120 0.000 0.000 0.286 123 V C -0.846 174.815 176.094 -0.721 0.000 1.034 123 V CA -0.268 61.861 62.300 -0.285 0.000 0.893 123 V CB 0.813 32.558 31.823 -0.130 0.000 0.982 123 V HN 0.525 nan 8.190 nan 0.000 0.452 124 F N 1.990 122.015 119.950 0.124 0.000 2.588 124 F HA 0.522 5.049 4.527 0.000 0.000 0.310 124 F C -0.087 175.801 175.800 0.146 0.000 1.082 124 F CA -0.898 57.171 58.000 0.115 0.000 0.929 124 F CB 2.062 41.124 39.000 0.103 0.000 1.254 124 F HN 0.363 nan 8.300 nan 0.000 0.455 125 Q N 3.073 123.033 119.800 0.267 0.000 2.294 125 Q HA 0.665 5.005 4.340 0.000 0.000 0.257 125 Q C -1.768 174.375 176.000 0.238 0.000 0.955 125 Q CA 0.189 56.119 55.803 0.213 0.000 0.936 125 Q CB 0.697 29.513 28.738 0.130 0.000 1.188 125 Q HN 0.675 nan 8.270 nan 0.000 0.420 126 L N 2.335 123.719 121.223 0.269 0.000 2.283 126 L HA 0.632 4.972 4.340 0.000 0.000 0.259 126 L C -0.125 176.839 176.870 0.156 0.000 1.027 126 L CA -1.088 53.859 54.840 0.178 0.000 0.828 126 L CB 2.252 44.364 42.059 0.088 0.000 1.380 126 L HN 0.607 nan 8.230 nan 0.000 0.425 127 E N 0.479 120.728 120.200 0.083 0.000 2.221 127 E HA 0.247 4.597 4.350 0.000 0.000 0.268 127 E C -1.039 175.589 176.600 0.047 0.000 0.933 127 E CA -1.014 55.428 56.400 0.070 0.000 0.809 127 E CB 2.303 32.029 29.700 0.044 0.000 1.190 127 E HN 0.309 nan 8.360 nan 0.000 0.406 128 K N 0.683 121.117 120.400 0.057 0.000 2.530 128 K HA -0.117 4.203 4.320 0.000 0.000 0.280 128 K C 0.713 177.323 176.600 0.016 0.000 1.004 128 K CA 1.400 57.712 56.287 0.041 0.000 1.071 128 K CB -0.130 32.396 32.500 0.042 0.000 0.876 128 K HN 0.780 nan 8.250 nan 0.000 0.487 129 G N 3.079 111.881 108.800 0.003 0.000 2.225 129 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 129 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 129 G C -0.329 174.571 174.900 0.000 0.000 0.988 129 G CA 0.254 45.356 45.100 0.003 0.000 0.625 129 G HN 0.765 nan 8.290 nan 0.000 0.527 130 D N 1.375 121.763 120.400 -0.019 0.000 2.455 130 D HA 0.428 5.068 4.640 0.000 0.000 0.241 130 D C 0.806 177.100 176.300 -0.011 0.000 1.138 130 D CA 0.688 54.678 54.000 -0.017 0.000 0.877 130 D CB 0.571 41.346 40.800 -0.042 0.000 1.187 130 D HN 0.536 nan 8.370 nan 0.000 0.451 131 Q N 1.287 121.125 119.800 0.064 0.000 2.307 131 Q HA 0.542 4.882 4.340 0.000 0.000 0.262 131 Q C -0.586 175.452 176.000 0.065 0.000 0.961 131 Q CA -0.461 55.384 55.803 0.070 0.000 0.882 131 Q CB 1.764 30.585 28.738 0.138 0.000 1.264 131 Q HN 0.294 nan 8.270 nan 0.000 0.446 132 L N 1.935 123.180 121.223 0.036 0.000 2.307 132 L HA 0.610 4.950 4.340 0.000 0.000 0.284 132 L C -0.234 176.768 176.870 0.219 0.000 1.023 132 L CA -0.664 54.233 54.840 0.094 0.000 0.810 132 L CB 1.488 43.600 42.059 0.088 0.000 1.231 132 L HN 0.651 nan 8.230 nan 0.000 0.423 133 S N 1.802 117.553 115.700 0.085 0.000 2.513 133 S HA 0.875 5.345 4.470 0.000 0.000 0.299 133 S C -0.570 173.835 174.600 -0.325 0.000 1.087 133 S CA -0.767 57.435 58.200 0.003 0.000 1.012 133 S CB 2.241 65.436 63.200 -0.009 0.000 1.044 133 S HN 0.687 nan 8.310 nan 0.000 0.485 134 A N 2.464 124.953 122.820 -0.552 0.000 2.340 134 A HA 0.775 5.095 4.320 0.000 0.000 0.297 134 A C -0.489 177.109 177.584 0.024 0.000 1.195 134 A CA -0.592 51.078 52.037 -0.612 0.000 0.769 134 A CB 0.672 18.764 19.000 -1.512 0.000 1.163 134 A HN 0.762 nan 8.150 nan 0.000 0.472 135 E N 0.690 120.919 120.200 0.048 0.000 2.429 135 E HA 0.588 4.938 4.350 0.000 0.000 0.276 135 E C -0.841 175.862 176.600 0.171 0.000 0.953 135 E CA -0.626 55.834 56.400 0.101 0.000 0.787 135 E CB 2.267 31.989 29.700 0.035 0.000 1.307 135 E HN 0.813 nan 8.360 nan 0.000 0.458 136 V N -0.581 119.420 119.914 0.144 0.000 2.960 136 V HA 0.421 4.541 4.120 0.000 0.000 0.315 136 V C 0.864 177.047 176.094 0.149 0.000 1.087 136 V CA -0.808 61.624 62.300 0.220 0.000 0.982 136 V CB 1.721 33.738 31.823 0.323 0.000 1.039 136 V HN 0.727 nan 8.190 nan 0.000 0.437 137 N N 2.448 121.232 118.700 0.139 0.000 2.270 137 N HA -0.001 4.739 4.740 0.000 0.000 0.181 137 N C 0.365 175.922 175.510 0.079 0.000 1.016 137 N CA 1.149 54.244 53.050 0.074 0.000 0.870 137 N CB -0.320 38.189 38.487 0.036 0.000 0.979 137 N HN 0.742 nan 8.380 nan 0.000 0.431 138 L N 1.533 122.837 121.223 0.135 0.000 2.495 138 L HA 0.381 4.721 4.340 0.000 0.000 0.248 138 L C -1.757 175.240 176.870 0.211 0.000 1.229 138 L CA -1.413 53.520 54.840 0.155 0.000 0.942 138 L CB 2.135 44.346 42.059 0.254 0.000 1.242 138 L HN -0.085 nan 8.230 nan 0.000 0.484 139 P HA -0.177 nan 4.420 nan 0.000 0.228 139 P C 1.080 178.361 177.300 -0.032 0.000 1.151 139 P CA 0.930 64.074 63.100 0.074 0.000 0.770 139 P CB 0.109 31.819 31.700 0.017 0.000 0.786 140 K N -0.610 119.692 120.400 -0.164 0.000 2.280 140 K HA -0.143 4.177 4.320 0.000 0.000 0.202 140 K C 1.074 177.418 176.600 -0.426 0.000 1.047 140 K CA 1.244 57.321 56.287 -0.350 0.000 0.942 140 K CB -0.871 31.324 32.500 -0.509 0.000 0.739 140 K HN 0.140 nan 8.250 nan 0.000 0.457 141 Y N 1.499 121.819 120.300 0.033 0.000 2.466 141 Y HA 0.278 4.828 4.550 0.000 0.000 0.272 141 Y C 0.545 176.469 175.900 0.040 0.000 1.169 141 Y CA -0.616 57.514 58.100 0.050 0.000 1.285 141 Y CB 0.024 38.592 38.460 0.179 0.000 1.078 141 Y HN -0.111 nan 8.280 nan 0.000 0.523 142 L N 1.433 122.655 121.223 -0.000 0.000 2.456 142 L HA 0.028 4.368 4.340 0.000 0.000 0.272 142 L C 0.285 176.770 176.870 -0.642 0.000 1.189 142 L CA 0.434 55.070 54.840 -0.340 0.000 0.846 142 L CB 0.401 42.190 42.059 -0.450 0.000 1.111 142 L HN 0.168 nan 8.230 nan 0.000 0.475 143 D N 2.419 122.495 120.400 -0.539 0.000 2.408 143 D HA 0.222 4.862 4.640 0.000 0.000 0.243 143 D C -0.587 175.536 176.300 -0.295 0.000 1.075 143 D CA -0.409 53.340 54.000 -0.419 0.000 0.832 143 D CB 1.172 41.904 40.800 -0.113 0.000 1.162 143 D HN 0.255 nan 8.370 nan 0.000 0.515 144 F N 1.983 121.945 119.950 0.020 0.000 2.698 144 F HA 0.290 4.817 4.527 0.000 0.000 0.304 144 F C 1.926 177.758 175.800 0.054 0.000 1.108 144 F CA -0.598 57.429 58.000 0.045 0.000 1.263 144 F CB -0.168 38.874 39.000 0.069 0.000 1.013 144 F HN 0.441 nan 8.300 nan 0.000 0.532 145 A N -0.784 122.125 122.820 0.149 0.000 2.076 145 A HA -0.073 4.247 4.320 0.000 0.000 0.220 145 A C 1.003 178.630 177.584 0.072 0.000 1.160 145 A CA 1.554 53.652 52.037 0.101 0.000 0.653 145 A CB -0.215 18.830 19.000 0.075 0.000 0.801 145 A HN 0.202 nan 8.150 nan 0.000 0.455 146 E N -1.031 119.222 120.200 0.088 0.000 2.393 146 E HA 0.429 4.779 4.350 0.000 0.000 0.273 146 E C -0.979 175.670 176.600 0.081 0.000 0.918 146 E CA -0.574 55.858 56.400 0.054 0.000 0.773 146 E CB 1.452 31.181 29.700 0.048 0.000 1.275 146 E HN 0.076 nan 8.360 nan 0.000 0.451 147 S N -0.349 115.381 115.700 0.050 0.000 2.579 147 S HA 0.383 4.854 4.470 0.000 0.000 0.275 147 S C 1.099 175.782 174.600 0.138 0.000 1.345 147 S CA 0.814 59.062 58.200 0.081 0.000 1.031 147 S CB 0.533 63.759 63.200 0.044 0.000 0.892 147 S HN 0.816 nan 8.310 nan 0.000 0.529 148 G N 1.422 110.346 108.800 0.207 0.000 2.162 148 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 148 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 148 G C 0.557 175.707 174.900 0.416 0.000 0.976 148 G CA 0.642 45.914 45.100 0.286 0.000 0.655 148 G HN 0.693 nan 8.290 nan 0.000 0.533 149 Q N -1.113 118.887 119.800 0.332 0.000 2.302 149 Q HA 0.336 4.676 4.340 0.000 0.000 0.202 149 Q C 0.566 176.695 176.000 0.215 0.000 0.936 149 Q CA 1.223 57.188 55.803 0.270 0.000 0.886 149 Q CB 0.905 29.758 28.738 0.192 0.000 0.986 149 Q HN 0.492 nan 8.270 nan 0.000 0.487 150 V N 1.420 121.506 119.914 0.286 0.000 2.525 150 V HA 0.406 4.526 4.120 0.000 0.000 0.299 150 V C -1.174 175.179 176.094 0.430 0.000 1.034 150 V CA -0.976 61.442 62.300 0.197 0.000 0.863 150 V CB 0.753 32.702 31.823 0.210 0.000 0.999 150 V HN 0.226 nan 8.190 nan 0.000 0.423 151 Y N 3.384 123.929 120.300 0.408 0.000 2.689 151 Y HA 0.886 5.436 4.550 0.000 0.000 0.333 151 Y C -1.816 174.023 175.900 -0.102 0.000 1.208 151 Y CA -1.971 56.254 58.100 0.208 0.000 1.055 151 Y CB 1.700 40.196 38.460 0.059 0.000 1.304 151 Y HN 0.463 nan 8.280 nan 0.000 0.455 152 F N 1.019 120.619 119.950 -0.583 0.000 2.605 152 F HA 0.833 5.360 4.527 0.000 0.000 0.320 152 F C -0.911 174.402 175.800 -0.811 0.000 1.159 152 F CA -1.184 56.291 58.000 -0.875 0.000 0.999 152 F CB 1.883 39.847 39.000 -1.726 0.000 1.258 152 F HN 0.997 nan 8.300 nan 0.000 0.464 153 G N 3.298 111.541 108.800 -0.929 0.000 2.619 153 G HA2 0.671 4.631 3.960 0.000 0.000 0.296 153 G HA3 0.671 4.631 3.960 0.000 0.000 0.296 153 G C -2.431 171.962 174.900 -0.845 0.000 1.334 153 G CA -0.958 43.507 45.100 -1.058 0.000 0.934 153 G HN 0.642 nan 8.290 nan 0.000 0.476 154 V N 1.647 121.312 119.914 -0.414 0.000 2.711 154 V HA 0.553 4.673 4.120 0.000 0.000 0.304 154 V C -0.873 175.260 176.094 0.066 0.000 1.097 154 V CA -0.575 61.634 62.300 -0.151 0.000 0.906 154 V CB 1.710 33.371 31.823 -0.271 0.000 1.015 154 V HN 0.789 nan 8.190 nan 0.000 0.427 155 I N 3.533 124.233 120.570 0.218 0.000 2.534 155 I HA 0.788 4.958 4.170 0.000 0.000 0.288 155 I C 0.368 176.604 176.117 0.198 0.000 1.077 155 I CA -0.637 60.787 61.300 0.207 0.000 1.051 155 I CB 1.851 39.953 38.000 0.171 0.000 1.234 155 I HN 0.777 nan 8.210 nan 0.000 0.425 156 A N 7.872 130.754 122.820 0.103 0.000 2.488 156 A HA 0.453 4.773 4.320 0.000 0.000 0.249 156 A C -0.336 177.154 177.584 -0.157 0.000 1.083 156 A CA 0.019 51.903 52.037 -0.255 0.000 0.768 156 A CB 0.186 19.029 19.000 -0.261 0.000 1.017 156 A HN 0.743 nan 8.150 nan 0.000 0.496 157 L N 0.000 121.097 121.223 -0.210 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 157 L CB 0.000 42.015 42.059 -0.074 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502