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 2f6b_1_B DATA FIRST_RESID 1 DATA SEQUENCE TIVTDNSTGN HDGYDYEFWK DSGGSGTMIL NSGGTFSASW NNVNNILFRK DATA SEQUENCE GKKFNETQTH QQVGNMSINY GANFQPNGNA YLCVYGWTVD PLVEYYIVDS DATA SEQUENCE WGNWRPPGAT PKGTITVDGG TYDIYETLRV NQPSIKGIAT FKQYWSVRRS DATA SEQUENCE KRTSGTISVS NHFRAWENLG MNMGKMYEVA LTVEGYQSSG SANVYSNTLR DATA SEQUENCE INGNPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.620 174.700 -0.133 0.000 1.109 1 T CA 0.000 62.042 62.100 -0.096 0.000 1.349 1 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 2 I N 3.227 123.746 120.570 -0.085 0.000 2.371 2 I HA 0.563 4.733 4.170 0.000 0.000 0.290 2 I C -0.630 175.424 176.117 -0.105 0.000 1.028 2 I CA -0.679 60.576 61.300 -0.075 0.000 1.345 2 I CB 1.584 39.559 38.000 -0.041 0.000 1.407 2 I HN 0.136 nan 8.210 nan 0.000 0.501 3 V N 4.981 124.822 119.914 -0.121 0.000 2.448 3 V HA 0.371 4.491 4.120 0.000 0.000 0.295 3 V C 0.607 176.475 176.094 -0.375 0.000 1.025 3 V CA -0.388 61.786 62.300 -0.210 0.000 0.859 3 V CB 1.487 33.217 31.823 -0.156 0.000 0.988 3 V HN 0.907 nan 8.190 nan 0.000 0.431 4 T N -1.224 113.043 114.554 -0.478 0.000 3.091 4 T HA 0.321 4.671 4.350 0.000 0.000 0.277 4 T C -0.063 174.203 174.700 -0.723 0.000 0.996 4 T CA 0.191 61.989 62.100 -0.505 0.000 0.897 4 T CB -0.036 68.730 68.868 -0.171 0.000 1.109 4 T HN 0.750 nan 8.240 nan 0.000 0.534 5 D N -0.114 119.737 120.400 -0.916 0.000 2.759 5 D HA 0.252 4.892 4.640 0.000 0.000 0.321 5 D C -1.430 174.643 176.300 -0.379 0.000 1.267 5 D CA -0.839 52.786 54.000 -0.625 0.000 0.933 5 D CB -0.015 40.666 40.800 -0.198 0.000 1.431 5 D HN -0.173 nan 8.370 nan 0.000 0.504 6 N N -0.118 118.607 118.700 0.042 0.000 2.411 6 N HA 0.355 5.095 4.740 0.000 0.000 0.265 6 N C -0.706 174.878 175.510 0.124 0.000 1.266 6 N CA 0.311 53.486 53.050 0.207 0.000 0.889 6 N CB 0.238 38.824 38.487 0.164 0.000 1.069 6 N HN 0.481 nan 8.380 nan 0.000 0.476 7 S N 0.932 116.738 115.700 0.177 0.000 2.542 7 S HA 0.473 4.944 4.470 0.000 0.000 0.276 7 S C -1.205 173.425 174.600 0.050 0.000 1.148 7 S CA -0.702 57.564 58.200 0.110 0.000 0.886 7 S CB 1.373 64.644 63.200 0.118 0.000 1.109 7 S HN 0.336 nan 8.310 nan 0.000 0.458 8 T N 3.217 117.695 114.554 -0.126 0.000 3.198 8 T HA 0.605 4.955 4.350 0.000 0.000 0.352 8 T C 0.156 174.574 174.700 -0.471 0.000 1.197 8 T CA 0.139 62.058 62.100 -0.302 0.000 1.427 8 T CB -0.046 68.751 68.868 -0.118 0.000 0.983 8 T HN 0.945 nan 8.240 nan 0.000 0.560 9 G N 1.756 109.893 108.800 -1.106 0.000 3.119 9 G HA2 0.619 4.579 3.960 0.000 0.000 0.206 9 G HA3 0.619 4.579 3.960 0.000 0.000 0.206 9 G C -0.987 173.719 174.900 -0.324 0.000 1.313 9 G CA -0.472 44.266 45.100 -0.603 0.000 1.010 9 G HN 0.495 nan 8.290 nan 0.000 0.578 10 N N -0.669 118.114 118.700 0.138 0.000 2.260 10 N HA 0.315 5.055 4.740 0.000 0.000 0.293 10 N C -2.148 173.601 175.510 0.397 0.000 1.058 10 N CA -0.443 52.746 53.050 0.232 0.000 0.824 10 N CB 2.048 40.588 38.487 0.088 0.000 1.551 10 N HN 0.615 nan 8.380 nan 0.000 0.475 11 H N 3.119 122.358 119.070 0.281 0.000 3.149 11 H HA 0.152 4.708 4.556 0.001 0.000 0.334 11 H C -0.976 174.474 175.328 0.203 0.000 1.000 11 H CA -0.047 56.126 56.048 0.207 0.000 1.415 11 H CB 0.827 30.678 29.762 0.148 0.000 1.819 11 H HN 0.741 nan 8.280 nan 0.000 0.486 12 D N 3.913 124.199 120.400 -0.190 0.000 2.870 12 D HA -0.167 4.473 4.640 0.000 0.000 0.228 12 D C 1.149 177.521 176.300 0.121 0.000 1.147 12 D CA 2.013 55.967 54.000 -0.076 0.000 0.757 12 D CB -1.231 39.516 40.800 -0.089 0.000 1.091 12 D HN 1.161 nan 8.370 nan 0.000 0.429 13 G N -1.142 107.707 108.800 0.081 0.000 2.212 13 G HA2 -0.375 3.585 3.960 0.000 0.000 0.266 13 G HA3 -0.375 3.585 3.960 0.000 0.000 0.266 13 G C 0.121 174.985 174.900 -0.060 0.000 0.978 13 G CA 0.573 45.680 45.100 0.011 0.000 0.632 13 G HN 0.459 nan 8.290 nan 0.000 0.537 14 Y N 2.262 122.614 120.300 0.087 0.000 2.327 14 Y HA 0.405 4.956 4.550 0.001 0.000 0.336 14 Y C 0.550 176.520 175.900 0.117 0.000 1.035 14 Y CA -0.904 57.256 58.100 0.100 0.000 1.165 14 Y CB 0.859 39.413 38.460 0.156 0.000 1.181 14 Y HN 0.077 nan 8.280 nan 0.000 0.494 15 D N 3.951 124.424 120.400 0.121 0.000 2.417 15 D HA -0.035 4.605 4.640 0.000 0.000 0.250 15 D C -0.435 175.950 176.300 0.142 0.000 1.166 15 D CA 0.493 54.525 54.000 0.053 0.000 0.881 15 D CB 0.437 41.181 40.800 -0.094 0.000 1.164 15 D HN 0.525 nan 8.370 nan 0.000 0.467 16 Y N -0.529 119.812 120.300 0.068 0.000 2.496 16 Y HA 0.658 5.208 4.550 -0.000 0.000 0.331 16 Y C -0.365 175.550 175.900 0.025 0.000 1.140 16 Y CA -1.199 56.918 58.100 0.028 0.000 1.166 16 Y CB 1.428 39.895 38.460 0.011 0.000 1.249 16 Y HN 0.255 nan 8.280 nan 0.000 0.479 17 E N 2.334 122.607 120.200 0.121 0.000 2.321 17 E HA 0.347 4.697 4.350 0.000 0.000 0.281 17 E C -2.428 174.303 176.600 0.219 0.000 0.910 17 E CA -0.826 55.630 56.400 0.095 0.000 0.770 17 E CB 1.833 31.554 29.700 0.035 0.000 1.225 17 E HN 0.657 nan 8.360 nan 0.000 0.417 18 F N 5.070 125.092 119.950 0.120 0.000 2.426 18 F HA 0.615 5.142 4.527 -0.000 0.000 0.348 18 F C -1.644 174.187 175.800 0.052 0.000 1.124 18 F CA -0.536 57.490 58.000 0.044 0.000 1.008 18 F CB 0.802 39.863 39.000 0.102 0.000 1.139 18 F HN 0.500 nan 8.300 nan 0.000 0.452 19 W N 8.970 130.020 121.300 -0.418 0.000 3.042 19 W HA 0.523 5.183 4.660 0.000 0.000 0.337 19 W C -1.845 174.396 176.519 -0.464 0.000 1.086 19 W CA -0.938 56.249 57.345 -0.264 0.000 1.236 19 W CB 1.409 30.767 29.460 -0.171 0.000 1.381 19 W HN 0.591 nan 8.180 nan 0.000 0.472 20 K N 4.223 123.752 120.400 -1.451 0.000 2.523 20 K HA 0.486 4.806 4.320 0.000 0.000 0.257 20 K C -0.779 174.946 176.600 -1.459 0.000 0.932 20 K CA -0.759 54.734 56.287 -1.324 0.000 0.812 20 K CB 2.248 34.337 32.500 -0.686 0.000 1.326 20 K HN 0.380 nan 8.250 nan 0.000 0.433 21 D N 1.244 120.957 120.400 -1.145 0.000 2.403 21 D HA 0.115 4.755 4.640 0.000 0.000 0.278 21 D C -0.104 176.017 176.300 -0.299 0.000 1.230 21 D CA -0.387 53.281 54.000 -0.554 0.000 1.062 21 D CB 0.041 40.712 40.800 -0.215 0.000 1.119 21 D HN 0.598 nan 8.370 nan 0.000 0.557 22 S N -2.499 113.113 115.700 -0.146 0.000 2.610 22 S HA 0.607 5.077 4.470 0.000 0.000 0.273 22 S C 0.615 175.176 174.600 -0.065 0.000 1.274 22 S CA -0.153 57.992 58.200 -0.093 0.000 1.023 22 S CB 0.498 63.669 63.200 -0.048 0.000 0.962 22 S HN 1.391 nan 8.310 nan 0.000 0.523 23 G N 0.080 108.854 108.800 -0.044 0.000 2.712 23 G HA2 0.464 4.424 3.960 0.000 0.000 0.686 23 G HA3 0.464 4.424 3.960 0.000 0.000 0.686 23 G C 0.344 175.237 174.900 -0.013 0.000 1.181 23 G CA -0.290 44.798 45.100 -0.019 0.000 0.762 23 G HN 2.546 nan 8.290 nan 0.000 0.641 24 G N -0.245 108.564 108.800 0.015 0.000 2.750 24 G HA2 0.443 4.404 3.960 0.000 0.000 0.228 24 G HA3 0.443 4.404 3.960 0.000 0.000 0.228 24 G C 0.374 175.309 174.900 0.058 0.000 1.367 24 G CA 0.820 45.946 45.100 0.043 0.000 0.871 24 G HN 2.931 nan 8.290 nan 0.000 0.560 25 S N -1.400 114.363 115.700 0.105 0.000 2.651 25 S HA 1.005 5.475 4.470 0.000 0.000 0.279 25 S C -0.076 174.675 174.600 0.251 0.000 1.148 25 S CA 0.366 58.653 58.200 0.145 0.000 0.837 25 S CB 2.052 65.319 63.200 0.112 0.000 1.138 25 S HN 2.668 nan 8.310 nan 0.000 0.478 26 G N -0.140 108.872 108.800 0.354 0.000 2.732 26 G HA2 0.583 4.543 3.960 0.000 0.000 0.296 26 G HA3 0.583 4.543 3.960 0.000 0.000 0.296 26 G C -1.616 173.665 174.900 0.634 0.000 1.448 26 G CA -0.599 44.838 45.100 0.562 0.000 0.911 26 G HN 0.769 nan 8.290 nan 0.000 0.528 27 T N 1.968 116.868 114.554 0.577 0.000 2.890 27 T HA 0.513 4.863 4.350 0.000 0.000 0.295 27 T C -0.334 174.590 174.700 0.373 0.000 0.993 27 T CA -0.350 61.973 62.100 0.373 0.000 0.979 27 T CB 1.312 70.288 68.868 0.179 0.000 0.967 27 T HN 0.562 nan 8.240 nan 0.000 0.441 28 M N 4.717 124.574 119.600 0.428 0.000 2.167 28 M HA 0.576 5.057 4.480 0.000 0.000 0.333 28 M C -1.503 174.857 176.300 0.100 0.000 1.030 28 M CA -0.853 54.618 55.300 0.285 0.000 0.963 28 M CB 0.563 33.488 32.600 0.542 0.000 1.589 28 M HN 0.538 nan 8.290 nan 0.000 0.431 29 I N 6.129 126.737 120.570 0.063 0.000 2.312 29 I HA 0.250 4.420 4.170 0.000 0.000 0.290 29 I C -0.543 175.555 176.117 -0.031 0.000 1.008 29 I CA -0.359 60.939 61.300 -0.002 0.000 1.226 29 I CB 1.128 39.137 38.000 0.015 0.000 1.371 29 I HN 0.604 nan 8.210 nan 0.000 0.468 30 L N 7.268 128.373 121.223 -0.197 0.000 2.433 30 L HA 0.253 4.593 4.340 0.000 0.000 0.275 30 L C 0.081 176.829 176.870 -0.205 0.000 1.128 30 L CA 0.252 54.868 54.840 -0.373 0.000 0.875 30 L CB -0.435 41.069 42.059 -0.924 0.000 1.171 30 L HN 0.715 nan 8.230 nan 0.000 0.463 31 N N 0.842 119.542 118.700 -0.001 0.000 2.813 31 N HA 0.337 5.077 4.740 0.000 0.000 0.320 31 N C -0.560 175.095 175.510 0.242 0.000 1.315 31 N CA -0.906 52.216 53.050 0.121 0.000 0.871 31 N CB 0.797 39.332 38.487 0.080 0.000 1.241 31 N HN 0.419 nan 8.380 nan 0.000 0.602 32 S N 0.097 115.895 115.700 0.162 0.000 2.558 32 S HA 0.185 4.655 4.470 0.000 0.000 0.293 32 S C 1.234 175.894 174.600 0.101 0.000 1.292 32 S CA 0.611 58.889 58.200 0.130 0.000 1.063 32 S CB -0.166 63.083 63.200 0.082 0.000 0.831 32 S HN 0.814 nan 8.310 nan 0.000 0.499 33 G N 4.017 112.887 108.800 0.117 0.000 2.699 33 G HA2 -0.364 3.596 3.960 0.000 0.000 0.347 33 G HA3 -0.364 3.596 3.960 0.000 0.000 0.347 33 G C 1.131 175.928 174.900 -0.170 0.000 1.225 33 G CA 0.559 45.745 45.100 0.144 0.000 0.973 33 G HN 1.183 nan 8.290 nan 0.000 0.551 34 G N 0.258 108.630 108.800 -0.713 0.000 2.712 34 G HA2 0.382 4.342 3.960 0.000 0.000 0.212 34 G HA3 0.382 4.342 3.960 0.000 0.000 0.212 34 G C 1.115 175.861 174.900 -0.257 0.000 1.142 34 G CA 1.899 46.338 45.100 -1.101 0.000 0.789 34 G HN 1.616 nan 8.290 nan 0.000 0.535 35 T N -0.883 113.611 114.554 -0.101 0.000 2.766 35 T HA 0.540 4.890 4.350 0.000 0.000 0.295 35 T C -0.268 174.522 174.700 0.149 0.000 1.024 35 T CA -0.135 61.948 62.100 -0.028 0.000 1.018 35 T CB 1.043 69.899 68.868 -0.022 0.000 1.002 35 T HN 0.920 nan 8.240 nan 0.000 0.532 36 F N -2.072 117.862 119.950 -0.027 0.000 2.843 36 F HA 0.562 5.089 4.527 -0.000 0.000 0.323 36 F C -1.025 174.762 175.800 -0.022 0.000 1.142 36 F CA -0.757 57.221 58.000 -0.035 0.000 0.925 36 F CB 0.466 39.445 39.000 -0.034 0.000 1.277 36 F HN 0.932 nan 8.300 nan 0.000 0.446 37 S N 1.839 117.635 115.700 0.160 0.000 2.634 37 S HA 1.016 5.486 4.470 0.000 0.000 0.296 37 S C -1.075 173.584 174.600 0.098 0.000 1.104 37 S CA -0.238 57.991 58.200 0.048 0.000 0.920 37 S CB 1.848 65.055 63.200 0.012 0.000 1.111 37 S HN 2.104 nan 8.310 nan 0.000 0.493 38 A N 0.798 123.600 122.820 -0.030 0.000 2.520 38 A HA 0.834 5.154 4.320 0.000 0.000 0.298 38 A C -0.678 176.862 177.584 -0.073 0.000 1.051 38 A CA -0.654 51.205 52.037 -0.296 0.000 0.690 38 A CB 1.751 20.108 19.000 -1.072 0.000 1.281 38 A HN 0.857 nan 8.150 nan 0.000 0.402 39 S N 0.477 116.182 115.700 0.008 0.000 2.538 39 S HA 0.809 5.279 4.470 0.000 0.000 0.288 39 S C -1.503 173.320 174.600 0.372 0.000 1.108 39 S CA -0.308 57.949 58.200 0.096 0.000 0.971 39 S CB 0.775 64.001 63.200 0.043 0.000 1.041 39 S HN 1.219 nan 8.310 nan 0.000 0.483 40 W N 3.120 124.492 121.300 0.120 0.000 3.127 40 W HA 0.701 5.361 4.660 0.000 0.000 0.330 40 W C -1.410 175.162 176.519 0.088 0.000 1.187 40 W CA -0.585 56.864 57.345 0.173 0.000 1.198 40 W CB 0.858 30.479 29.460 0.268 0.000 1.408 40 W HN 0.515 nan 8.180 nan 0.000 0.529 41 N N 3.057 121.875 118.700 0.197 0.000 2.500 41 N HA 0.162 4.902 4.740 0.000 0.000 0.291 41 N C -0.821 174.753 175.510 0.107 0.000 1.092 41 N CA -0.531 52.555 53.050 0.060 0.000 0.890 41 N CB 0.892 39.392 38.487 0.021 0.000 1.466 41 N HN 0.871 nan 8.380 nan 0.000 0.507 42 N N 0.885 119.643 118.700 0.096 0.000 2.714 42 N HA -0.193 4.547 4.740 0.000 0.000 0.253 42 N C -0.446 175.118 175.510 0.091 0.000 1.024 42 N CA 1.048 54.148 53.050 0.085 0.000 0.726 42 N CB -0.779 37.735 38.487 0.046 0.000 0.908 42 N HN 0.409 nan 8.380 nan 0.000 0.542 43 V N -3.211 116.785 119.914 0.137 0.000 2.973 43 V HA 0.489 4.610 4.120 0.000 0.000 0.314 43 V C 1.253 177.360 176.094 0.023 0.000 1.066 43 V CA -0.566 61.768 62.300 0.058 0.000 1.021 43 V CB 1.950 33.790 31.823 0.029 0.000 1.076 43 V HN 0.185 nan 8.190 nan 0.000 0.462 44 N N 1.694 120.371 118.700 -0.038 0.000 2.187 44 N HA 0.023 4.763 4.740 0.000 0.000 0.190 44 N C 0.291 175.730 175.510 -0.118 0.000 1.052 44 N CA 1.080 54.120 53.050 -0.016 0.000 0.863 44 N CB 0.011 38.491 38.487 -0.012 0.000 1.041 44 N HN 0.877 nan 8.380 nan 0.000 0.447 45 N N 0.250 118.802 118.700 -0.248 0.000 2.352 45 N HA 0.380 5.120 4.740 0.000 0.000 0.291 45 N C -1.795 173.431 175.510 -0.472 0.000 1.040 45 N CA -0.233 52.533 53.050 -0.474 0.000 0.864 45 N CB 1.857 40.125 38.487 -0.364 0.000 1.440 45 N HN 0.094 nan 8.380 nan 0.000 0.483 46 I N 3.449 123.673 120.570 -0.578 0.000 2.619 46 I HA 0.453 4.623 4.170 0.000 0.000 0.292 46 I C -1.744 173.928 176.117 -0.741 0.000 1.100 46 I CA -0.724 60.144 61.300 -0.721 0.000 1.043 46 I CB 1.756 39.250 38.000 -0.843 0.000 1.239 46 I HN 0.422 nan 8.210 nan 0.000 0.420 47 L N 7.489 128.263 121.223 -0.749 0.000 2.381 47 L HA 0.526 4.866 4.340 0.000 0.000 0.274 47 L C -1.382 175.020 176.870 -0.781 0.000 0.988 47 L CA -0.115 54.374 54.840 -0.585 0.000 0.824 47 L CB 1.644 43.518 42.059 -0.310 0.000 1.263 47 L HN 0.350 nan 8.230 nan 0.000 0.410 48 F N 3.011 122.789 119.950 -0.287 0.000 2.449 48 F HA 0.710 5.237 4.527 -0.000 0.000 0.342 48 F C 0.150 175.769 175.800 -0.301 0.000 1.127 48 F CA -0.691 57.135 58.000 -0.289 0.000 0.975 48 F CB 1.386 40.276 39.000 -0.183 0.000 1.146 48 F HN 0.377 nan 8.300 nan 0.000 0.444 49 R N 1.596 121.989 120.500 -0.178 0.000 2.651 49 R HA 0.706 5.046 4.340 0.000 0.000 0.278 49 R C -1.813 174.414 176.300 -0.123 0.000 1.010 49 R CA -1.144 54.879 56.100 -0.129 0.000 0.896 49 R CB 2.287 32.595 30.300 0.014 0.000 1.211 49 R HN 0.585 nan 8.270 nan 0.000 0.456 50 K N 1.479 121.893 120.400 0.023 0.000 2.535 50 K HA 0.530 4.850 4.320 0.000 0.000 0.253 50 K C -0.953 175.814 176.600 0.278 0.000 0.953 50 K CA -0.343 56.049 56.287 0.174 0.000 0.863 50 K CB 1.984 34.621 32.500 0.228 0.000 1.111 50 K HN 0.888 nan 8.250 nan 0.000 0.431 51 G N 2.129 111.102 108.800 0.287 0.000 3.008 51 G HA2 0.283 4.243 3.960 0.000 0.000 0.148 51 G HA3 0.283 4.243 3.960 0.000 0.000 0.148 51 G C -1.644 173.308 174.900 0.088 0.000 1.184 51 G CA -0.322 44.939 45.100 0.268 0.000 1.087 51 G HN 0.313 nan 8.290 nan 0.000 0.602 52 K N 0.874 121.212 120.400 -0.103 0.000 2.427 52 K HA 0.572 4.893 4.320 0.000 0.000 0.252 52 K C -0.909 175.335 176.600 -0.592 0.000 0.931 52 K CA -0.614 55.443 56.287 -0.384 0.000 0.793 52 K CB 1.675 33.864 32.500 -0.518 0.000 1.211 52 K HN 0.314 nan 8.250 nan 0.000 0.426 53 K N 3.376 123.434 120.400 -0.569 0.000 2.130 53 K HA 0.425 4.745 4.320 0.000 0.000 0.268 53 K C -0.735 175.457 176.600 -0.679 0.000 0.983 53 K CA -0.645 55.270 56.287 -0.621 0.000 0.893 53 K CB 0.840 33.058 32.500 -0.470 0.000 1.066 53 K HN 0.359 nan 8.250 nan 0.000 0.450 54 F N 1.387 121.181 119.950 -0.260 0.000 2.507 54 F HA 0.140 4.667 4.527 -0.000 0.000 0.327 54 F C 1.619 177.338 175.800 -0.136 0.000 1.068 54 F CA -1.107 56.810 58.000 -0.138 0.000 0.965 54 F CB 0.896 39.859 39.000 -0.060 0.000 1.192 54 F HN 0.545 nan 8.300 nan 0.000 0.476 55 N N 1.125 119.913 118.700 0.146 0.000 2.573 55 N HA -0.166 4.574 4.740 0.000 0.000 0.187 55 N C 0.115 175.674 175.510 0.081 0.000 1.107 55 N CA 1.472 54.564 53.050 0.070 0.000 0.918 55 N CB -0.219 38.300 38.487 0.053 0.000 0.966 55 N HN 0.877 nan 8.380 nan 0.000 0.448 56 E N -2.470 117.800 120.200 0.116 0.000 4.146 56 E HA -0.150 4.200 4.350 0.000 0.000 0.348 56 E C 0.100 176.735 176.600 0.058 0.000 0.708 56 E CA 1.003 57.470 56.400 0.112 0.000 1.394 56 E CB -1.779 27.995 29.700 0.123 0.000 1.727 56 E HN 0.727 nan 8.360 nan 0.000 0.393 57 T N -2.826 111.750 114.554 0.036 0.000 3.034 57 T HA 0.082 4.432 4.350 0.000 0.000 0.248 57 T C 0.791 175.484 174.700 -0.013 0.000 1.040 57 T CA 0.152 62.258 62.100 0.011 0.000 1.107 57 T CB 0.174 69.048 68.868 0.010 0.000 0.932 57 T HN 0.133 nan 8.240 nan 0.000 0.474 58 Q N 2.273 122.051 119.800 -0.037 0.000 2.257 58 Q HA 0.578 4.918 4.340 0.000 0.000 0.262 58 Q C -0.087 175.858 176.000 -0.091 0.000 0.997 58 Q CA -0.977 54.783 55.803 -0.071 0.000 0.873 58 Q CB 1.395 30.077 28.738 -0.094 0.000 1.312 58 Q HN 0.376 nan 8.270 nan 0.000 0.450 59 T N -2.741 111.758 114.554 -0.092 0.000 2.788 59 T HA 0.068 4.418 4.350 0.000 0.000 0.280 59 T C 0.935 175.564 174.700 -0.118 0.000 0.984 59 T CA 0.167 62.211 62.100 -0.094 0.000 0.972 59 T CB 0.394 69.193 68.868 -0.114 0.000 1.039 59 T HN 0.885 nan 8.240 nan 0.000 0.530 60 H N -0.101 118.917 119.070 -0.085 0.000 2.389 60 H HA -0.013 4.544 4.556 0.000 0.000 0.299 60 H C 2.058 177.373 175.328 -0.023 0.000 1.081 60 H CA 1.534 57.559 56.048 -0.039 0.000 1.345 60 H CB -0.568 29.255 29.762 0.103 0.000 1.393 60 H HN 0.599 nan 8.280 nan 0.000 0.520 61 Q N 0.781 120.233 119.800 -0.580 0.000 2.061 61 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 61 Q C 2.489 178.393 176.000 -0.159 0.000 0.984 61 Q CA 2.280 57.879 55.803 -0.340 0.000 0.846 61 Q CB -0.146 28.382 28.738 -0.350 0.000 0.902 61 Q HN 0.695 nan 8.270 nan 0.000 0.421 62 Q N -0.287 119.422 119.800 -0.151 0.000 2.002 62 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 62 Q C 2.211 178.158 176.000 -0.087 0.000 0.988 62 Q CA 1.796 57.538 55.803 -0.102 0.000 0.843 62 Q CB -0.335 28.346 28.738 -0.096 0.000 0.908 62 Q HN 0.252 nan 8.270 nan 0.000 0.420 63 V N 0.086 119.929 119.914 -0.118 0.000 2.453 63 V HA -0.207 3.913 4.120 0.000 0.000 0.252 63 V C 1.224 177.292 176.094 -0.043 0.000 1.068 63 V CA 1.584 63.811 62.300 -0.122 0.000 1.070 63 V CB -1.437 30.213 31.823 -0.287 0.000 0.664 63 V HN 0.681 nan 8.190 nan 0.000 0.461 64 G N -0.372 108.412 108.800 -0.027 0.000 2.526 64 G HA2 -0.203 3.757 3.960 0.000 0.000 0.250 64 G HA3 -0.203 3.757 3.960 0.000 0.000 0.250 64 G C -0.534 174.384 174.900 0.030 0.000 1.289 64 G CA -0.114 44.985 45.100 -0.001 0.000 0.947 64 G HN 0.543 nan 8.290 nan 0.000 0.517 65 N N 0.488 119.200 118.700 0.020 0.000 2.430 65 N HA 0.577 5.317 4.740 0.000 0.000 0.265 65 N C 0.501 176.018 175.510 0.011 0.000 1.100 65 N CA -0.005 53.051 53.050 0.011 0.000 0.961 65 N CB 0.138 38.623 38.487 -0.004 0.000 1.075 65 N HN 0.571 nan 8.380 nan 0.000 0.478 66 M N 1.742 121.335 119.600 -0.011 0.000 2.364 66 M HA 0.392 4.872 4.480 0.000 0.000 0.334 66 M C -0.450 175.826 176.300 -0.041 0.000 1.107 66 M CA -0.900 54.402 55.300 0.002 0.000 0.988 66 M CB 1.797 34.422 32.600 0.042 0.000 1.673 66 M HN 0.457 nan 8.290 nan 0.000 0.441 67 S N 3.445 119.149 115.700 0.007 0.000 2.540 67 S HA 0.791 5.261 4.470 0.000 0.000 0.275 67 S C -1.305 173.334 174.600 0.064 0.000 1.123 67 S CA -0.763 57.444 58.200 0.012 0.000 0.907 67 S CB 1.518 64.724 63.200 0.009 0.000 1.081 67 S HN 0.750 nan 8.310 nan 0.000 0.476 68 I N 3.426 124.046 120.570 0.084 0.000 2.406 68 I HA 0.403 4.573 4.170 0.000 0.000 0.290 68 I C -0.491 175.738 176.117 0.186 0.000 0.999 68 I CA -0.690 60.693 61.300 0.137 0.000 1.124 68 I CB 1.957 40.033 38.000 0.126 0.000 1.289 68 I HN 0.756 nan 8.210 nan 0.000 0.441 69 N N 6.245 125.050 118.700 0.175 0.000 2.424 69 N HA 0.514 5.254 4.740 0.000 0.000 0.271 69 N C -1.371 174.251 175.510 0.188 0.000 0.985 69 N CA -0.345 52.798 53.050 0.154 0.000 0.921 69 N CB 0.854 39.396 38.487 0.091 0.000 1.149 69 N HN 0.458 nan 8.380 nan 0.000 0.492 70 Y N 0.780 121.078 120.300 -0.003 0.000 2.615 70 Y HA 0.861 5.411 4.550 -0.000 0.000 0.341 70 Y C -0.613 175.215 175.900 -0.119 0.000 1.089 70 Y CA -1.316 56.745 58.100 -0.066 0.000 1.049 70 Y CB 1.022 39.438 38.460 -0.072 0.000 1.296 70 Y HN 0.490 nan 8.280 nan 0.000 0.470 71 G N 0.348 108.911 108.800 -0.395 0.000 2.659 71 G HA2 0.830 4.790 3.960 0.000 0.000 0.296 71 G HA3 0.830 4.790 3.960 0.000 0.000 0.296 71 G C -2.089 172.217 174.900 -0.990 0.000 1.369 71 G CA -0.620 44.046 45.100 -0.723 0.000 0.937 71 G HN 1.414 nan 8.290 nan 0.000 0.485 72 A N 0.834 123.189 122.820 -0.775 0.000 2.540 72 A HA 0.676 4.996 4.320 0.000 0.000 0.297 72 A C -1.203 176.354 177.584 -0.045 0.000 1.056 72 A CA -0.800 50.976 52.037 -0.436 0.000 0.700 72 A CB 1.937 20.882 19.000 -0.091 0.000 1.280 72 A HN 0.752 nan 8.150 nan 0.000 0.398 73 N N 1.292 120.069 118.700 0.128 0.000 2.462 73 N HA 0.481 5.221 4.740 0.000 0.000 0.242 73 N C -1.668 173.982 175.510 0.232 0.000 1.010 73 N CA -0.211 52.978 53.050 0.230 0.000 0.939 73 N CB 0.212 38.844 38.487 0.241 0.000 1.127 73 N HN 0.451 nan 8.380 nan 0.000 0.509 74 F N 4.346 124.337 119.950 0.068 0.000 2.403 74 F HA 0.350 4.878 4.527 0.001 0.000 0.355 74 F C -0.742 175.105 175.800 0.077 0.000 1.119 74 F CA -0.775 57.279 58.000 0.092 0.000 1.007 74 F CB 0.964 40.029 39.000 0.108 0.000 1.194 74 F HN 0.457 nan 8.300 nan 0.000 0.443 75 Q N 7.820 127.497 119.800 -0.206 0.000 2.674 75 Q HA 0.412 4.752 4.340 0.000 0.000 0.249 75 Q C -3.217 172.545 176.000 -0.397 0.000 1.011 75 Q CA -1.982 53.635 55.803 -0.310 0.000 0.734 75 Q CB 1.760 30.402 28.738 -0.161 0.000 1.201 75 Q HN 0.354 nan 8.270 nan 0.000 0.498 76 P HA 0.119 nan 4.420 nan 0.000 0.284 76 P C -0.748 176.456 177.300 -0.160 0.000 1.253 76 P CA -0.267 62.680 63.100 -0.254 0.000 0.800 76 P CB 1.019 32.601 31.700 -0.197 0.000 0.961 77 N N 2.141 120.764 118.700 -0.128 0.000 2.816 77 N HA 0.415 5.155 4.740 0.000 0.000 0.236 77 N C 0.020 175.545 175.510 0.026 0.000 1.076 77 N CA -0.085 52.924 53.050 -0.069 0.000 0.902 77 N CB 0.056 38.473 38.487 -0.117 0.000 1.149 77 N HN 0.726 nan 8.380 nan 0.000 0.506 78 G N 2.284 111.132 108.800 0.080 0.000 2.318 78 G HA2 -0.226 3.734 3.960 0.000 0.000 0.367 78 G HA3 -0.226 3.734 3.960 0.000 0.000 0.367 78 G C -1.210 173.820 174.900 0.216 0.000 1.260 78 G CA -0.951 44.232 45.100 0.138 0.000 1.055 78 G HN 0.577 nan 8.290 nan 0.000 0.484 79 N N 1.134 119.975 118.700 0.234 0.000 2.430 79 N HA 0.683 5.423 4.740 0.000 0.000 0.265 79 N C 0.003 175.667 175.510 0.256 0.000 1.100 79 N CA 1.000 54.222 53.050 0.286 0.000 0.961 79 N CB 0.884 39.506 38.487 0.226 0.000 1.075 79 N HN 1.692 nan 8.380 nan 0.000 0.478 80 A N 2.966 125.963 122.820 0.295 0.000 2.594 80 A HA 0.537 4.857 4.320 0.000 0.000 0.296 80 A C -1.930 175.948 177.584 0.491 0.000 1.061 80 A CA -0.669 51.512 52.037 0.240 0.000 0.689 80 A CB 0.699 19.988 19.000 0.482 0.000 1.280 80 A HN 0.492 nan 8.150 nan 0.000 0.406 81 Y N 0.044 120.643 120.300 0.498 0.000 2.487 81 Y HA 0.747 5.297 4.550 0.000 0.000 0.337 81 Y C -0.233 175.736 175.900 0.116 0.000 1.076 81 Y CA -1.639 56.701 58.100 0.399 0.000 1.115 81 Y CB 1.780 40.457 38.460 0.362 0.000 1.235 81 Y HN 0.658 nan 8.280 nan 0.000 0.468 82 L N 4.437 125.684 121.223 0.041 0.000 2.343 82 L HA 0.854 5.194 4.340 0.000 0.000 0.278 82 L C -0.889 175.957 176.870 -0.039 0.000 0.996 82 L CA -0.451 54.213 54.840 -0.294 0.000 0.831 82 L CB 0.639 42.112 42.059 -0.977 0.000 1.232 82 L HN 0.908 nan 8.230 nan 0.000 0.413 83 C N 1.957 121.262 119.300 0.007 0.000 3.312 83 C HA 0.735 5.195 4.460 0.000 0.000 0.332 83 C C -0.534 174.482 174.990 0.043 0.000 1.340 83 C CA -1.084 57.987 59.018 0.088 0.000 1.265 83 C CB 0.813 28.727 27.740 0.291 0.000 1.563 83 C HN 0.576 nan 8.230 nan 0.000 0.471 84 V N 1.967 121.917 119.914 0.060 0.000 2.546 84 V HA 0.556 4.677 4.120 0.000 0.000 0.284 84 V C -0.450 175.717 176.094 0.123 0.000 1.050 84 V CA 0.192 62.545 62.300 0.089 0.000 0.981 84 V CB 1.128 33.004 31.823 0.087 0.000 0.990 84 V HN 0.941 nan 8.190 nan 0.000 0.474 85 Y N 2.753 122.965 120.300 -0.146 0.000 2.562 85 Y HA 0.824 5.374 4.550 0.000 0.000 0.345 85 Y C 0.052 175.597 175.900 -0.591 0.000 1.045 85 Y CA 0.270 58.062 58.100 -0.514 0.000 1.028 85 Y CB 2.251 40.425 38.460 -0.476 0.000 1.297 85 Y HN 0.879 nan 8.280 nan 0.000 0.463 86 G N 1.460 109.081 108.800 -1.964 0.000 2.336 86 G HA2 0.314 4.274 3.960 0.000 0.000 0.286 86 G HA3 0.314 4.274 3.960 0.000 0.000 0.286 86 G C -2.581 171.419 174.900 -1.500 0.000 1.269 86 G CA -0.904 43.431 45.100 -1.275 0.000 0.873 86 G HN 0.642 nan 8.290 nan 0.000 0.494 87 W N -0.296 120.764 121.300 -0.399 0.000 3.217 87 W HA 0.638 5.298 4.660 -0.000 0.000 0.323 87 W C 0.083 176.656 176.519 0.089 0.000 1.216 87 W CA -0.146 57.078 57.345 -0.203 0.000 1.194 87 W CB 2.261 31.550 29.460 -0.286 0.000 1.397 87 W HN 0.776 nan 8.180 nan 0.000 0.537 88 T N -0.957 113.751 114.554 0.256 0.000 2.885 88 T HA 0.751 5.101 4.350 0.000 0.000 0.285 88 T C -0.632 174.124 174.700 0.094 0.000 1.019 88 T CA -0.854 61.345 62.100 0.164 0.000 1.010 88 T CB 1.186 70.088 68.868 0.057 0.000 1.022 88 T HN 0.641 nan 8.240 nan 0.000 0.466 89 V N -0.342 119.607 119.914 0.058 0.000 2.539 89 V HA 0.574 4.695 4.120 0.000 0.000 0.292 89 V C -0.090 176.007 176.094 0.005 0.000 1.045 89 V CA -0.715 61.578 62.300 -0.011 0.000 0.945 89 V CB 0.643 32.445 31.823 -0.035 0.000 0.993 89 V HN 1.064 nan 8.190 nan 0.000 0.464 90 D N 2.034 122.431 120.400 -0.005 0.000 2.848 90 D HA -0.091 4.549 4.640 0.000 0.000 0.245 90 D C -2.214 174.099 176.300 0.021 0.000 1.122 90 D CA 0.585 54.588 54.000 0.005 0.000 0.769 90 D CB -0.387 40.413 40.800 0.001 0.000 1.025 90 D HN 0.809 nan 8.370 nan 0.000 0.423 91 P HA 0.204 nan 4.420 nan 0.000 0.278 91 P C 0.212 177.525 177.300 0.021 0.000 1.238 91 P CA -0.881 62.239 63.100 0.034 0.000 0.794 91 P CB 0.764 32.497 31.700 0.056 0.000 0.955 92 L N 3.423 124.659 121.223 0.021 0.000 2.534 92 L HA 0.123 4.463 4.340 0.000 0.000 0.271 92 L C -0.493 176.409 176.870 0.054 0.000 1.178 92 L CA 0.561 55.410 54.840 0.015 0.000 0.907 92 L CB -0.112 41.929 42.059 -0.030 0.000 1.164 92 L HN 0.101 nan 8.230 nan 0.000 0.482 93 V N 5.253 125.181 119.914 0.023 0.000 2.668 93 V HA 0.356 4.477 4.120 0.000 0.000 0.304 93 V C -0.426 175.460 176.094 -0.346 0.000 1.071 93 V CA -0.871 61.318 62.300 -0.185 0.000 0.894 93 V CB 1.882 33.466 31.823 -0.398 0.000 1.008 93 V HN 0.729 nan 8.190 nan 0.000 0.425 94 E N 3.888 123.694 120.200 -0.656 0.000 2.175 94 E HA 0.613 4.964 4.350 0.000 0.000 0.278 94 E C -1.744 174.320 176.600 -0.894 0.000 0.969 94 E CA -0.516 55.096 56.400 -1.313 0.000 0.796 94 E CB 1.509 30.343 29.700 -1.444 0.000 1.104 94 E HN 0.694 nan 8.360 nan 0.000 0.395 95 Y N 1.950 121.637 120.300 -1.021 0.000 2.553 95 Y HA 0.608 5.158 4.550 0.000 0.000 0.347 95 Y C -1.934 173.583 175.900 -0.638 0.000 1.019 95 Y CA -1.186 56.510 58.100 -0.673 0.000 1.032 95 Y CB 0.984 39.269 38.460 -0.292 0.000 1.284 95 Y HN 0.321 nan 8.280 nan 0.000 0.466 96 Y N 2.475 122.636 120.300 -0.233 0.000 2.457 96 Y HA 0.657 5.207 4.550 0.001 0.000 0.343 96 Y C -0.969 175.066 175.900 0.225 0.000 0.994 96 Y CA -1.203 56.820 58.100 -0.128 0.000 1.031 96 Y CB 2.354 40.475 38.460 -0.564 0.000 1.246 96 Y HN 0.624 nan 8.280 nan 0.000 0.449 97 I N 4.109 124.911 120.570 0.387 0.000 2.420 97 I HA 0.355 4.525 4.170 0.000 0.000 0.282 97 I C -1.092 175.193 176.117 0.280 0.000 1.019 97 I CA -0.730 60.729 61.300 0.264 0.000 1.130 97 I CB 1.144 39.107 38.000 -0.062 0.000 1.262 97 I HN 0.248 nan 8.210 nan 0.000 0.454 98 V N 5.875 126.014 119.914 0.374 0.000 2.383 98 V HA 0.190 4.310 4.120 0.000 0.000 0.275 98 V C 0.261 176.581 176.094 0.378 0.000 1.036 98 V CA -0.123 62.383 62.300 0.343 0.000 0.889 98 V CB 1.423 33.417 31.823 0.284 0.000 0.985 98 V HN 0.641 nan 8.190 nan 0.000 0.459 99 D N 1.722 122.297 120.400 0.292 0.000 2.324 99 D HA 0.149 4.789 4.640 0.000 0.000 0.212 99 D C 0.863 177.286 176.300 0.205 0.000 0.984 99 D CA 0.865 55.023 54.000 0.264 0.000 0.885 99 D CB 0.860 41.808 40.800 0.246 0.000 0.996 99 D HN 0.550 nan 8.370 nan 0.000 0.505 100 S N -1.506 114.310 115.700 0.194 0.000 2.638 100 S HA 0.685 5.155 4.470 0.000 0.000 0.274 100 S C -1.986 172.878 174.600 0.441 0.000 1.157 100 S CA -0.890 57.351 58.200 0.070 0.000 0.826 100 S CB 0.770 63.969 63.200 -0.002 0.000 1.139 100 S HN 0.184 nan 8.310 nan 0.000 0.474 101 W N 0.086 121.656 121.300 0.450 0.000 2.959 101 W HA 0.767 5.427 4.660 -0.000 0.000 0.358 101 W C 0.202 177.009 176.519 0.481 0.000 1.228 101 W CA -0.455 57.223 57.345 0.554 0.000 1.183 101 W CB -0.025 29.667 29.460 0.388 0.000 1.467 101 W HN 0.816 nan 8.180 nan 0.000 0.578 102 G N 0.485 109.684 108.800 0.665 0.000 3.078 102 G HA2 0.004 3.964 3.960 0.000 0.000 0.163 102 G HA3 0.004 3.964 3.960 0.000 0.000 0.163 102 G C 0.630 175.788 174.900 0.429 0.000 1.894 102 G CA 0.408 45.736 45.100 0.380 0.000 0.951 102 G HN 0.773 nan 8.290 nan 0.000 0.446 103 N N -1.413 117.531 118.700 0.406 0.000 2.373 103 N HA 0.029 4.769 4.740 0.000 0.000 0.181 103 N C -0.158 175.646 175.510 0.489 0.000 1.082 103 N CA -0.087 53.185 53.050 0.369 0.000 0.885 103 N CB 0.596 39.225 38.487 0.236 0.000 0.977 103 N HN 0.403 nan 8.380 nan 0.000 0.462 104 W N 2.453 123.939 121.300 0.310 0.000 2.619 104 W HA 0.409 5.069 4.660 0.000 0.000 0.327 104 W C -0.598 175.845 176.519 -0.126 0.000 1.027 104 W CA -1.141 56.269 57.345 0.108 0.000 1.233 104 W CB 1.087 30.576 29.460 0.048 0.000 1.370 104 W HN -0.231 nan 8.180 nan 0.000 0.453 105 R N 7.988 127.914 120.500 -0.957 0.000 2.248 105 R HA 0.292 4.632 4.340 0.000 0.000 0.328 105 R C -2.031 173.168 176.300 -1.835 0.000 1.067 105 R CA -1.186 53.884 56.100 -1.718 0.000 0.924 105 R CB 0.632 30.086 30.300 -1.411 0.000 1.013 105 R HN 0.229 nan 8.270 nan 0.000 0.454 106 P HA 0.189 nan 4.420 nan 0.000 0.277 106 P C -2.529 173.760 177.300 -1.685 0.000 1.271 106 P CA -1.492 60.510 63.100 -1.830 0.000 0.795 106 P CB 0.872 31.702 31.700 -1.449 0.000 1.101 107 P HA 0.162 nan 4.420 nan 0.000 0.266 107 P C 0.424 177.197 177.300 -0.877 0.000 1.561 107 P CA -0.061 62.068 63.100 -1.618 0.000 1.089 107 P CB -0.323 30.033 31.700 -2.239 0.000 1.534 108 G N 0.292 108.567 108.800 -0.875 0.000 2.354 108 G HA2 0.028 3.988 3.960 0.000 0.000 0.278 108 G HA3 0.028 3.988 3.960 0.000 0.000 0.278 108 G C 0.151 174.901 174.900 -0.249 0.000 0.953 108 G CA 0.146 45.043 45.100 -0.337 0.000 1.346 108 G HN 0.700 nan 8.290 nan 0.000 0.467 109 A N 0.174 122.828 122.820 -0.277 0.000 2.583 109 A HA 0.937 5.257 4.320 0.000 0.000 0.299 109 A C 0.092 177.752 177.584 0.126 0.000 1.258 109 A CA 0.189 52.188 52.037 -0.064 0.000 0.682 109 A CB 0.813 19.771 19.000 -0.071 0.000 1.332 109 A HN 0.937 nan 8.150 nan 0.000 0.485 110 T N 3.174 117.804 114.554 0.128 0.000 2.744 110 T HA 0.560 4.910 4.350 0.000 0.000 0.291 110 T C -2.528 172.161 174.700 -0.018 0.000 0.957 110 T CA -0.776 61.370 62.100 0.076 0.000 1.002 110 T CB 0.633 69.511 68.868 0.017 0.000 0.919 110 T HN 0.432 nan 8.240 nan 0.000 0.468 111 P HA 0.175 nan 4.420 nan 0.000 0.265 111 P C 0.106 177.216 177.300 -0.316 0.000 1.193 111 P CA -0.101 62.618 63.100 -0.634 0.000 0.765 111 P CB 0.853 32.260 31.700 -0.489 0.000 0.823 112 K N 0.845 121.064 120.400 -0.302 0.000 2.358 112 K HA 0.360 4.680 4.320 0.000 0.000 0.197 112 K C 0.656 177.194 176.600 -0.104 0.000 1.025 112 K CA 0.125 56.327 56.287 -0.143 0.000 1.104 112 K CB 0.320 32.763 32.500 -0.096 0.000 0.855 112 K HN 0.833 nan 8.250 nan 0.000 0.531 113 G N -0.118 108.607 108.800 -0.126 0.000 2.361 113 G HA2 0.010 3.970 3.960 0.000 0.000 0.305 113 G HA3 0.010 3.970 3.960 0.000 0.000 0.305 113 G C -1.192 173.684 174.900 -0.041 0.000 1.367 113 G CA -0.840 44.224 45.100 -0.059 0.000 0.951 113 G HN -0.011 nan 8.290 nan 0.000 0.615 114 T N -1.751 112.807 114.554 0.007 0.000 2.893 114 T HA 0.721 5.071 4.350 0.000 0.000 0.293 114 T C -0.445 174.298 174.700 0.071 0.000 1.027 114 T CA -0.579 61.554 62.100 0.054 0.000 0.988 114 T CB 2.063 70.958 68.868 0.045 0.000 1.043 114 T HN 1.418 nan 8.240 nan 0.000 0.461 115 I N 2.815 123.454 120.570 0.115 0.000 2.377 115 I HA 0.596 4.767 4.170 0.000 0.000 0.293 115 I C 0.009 176.178 176.117 0.086 0.000 0.987 115 I CA -0.395 60.929 61.300 0.040 0.000 1.185 115 I CB 1.639 39.595 38.000 -0.072 0.000 1.341 115 I HN 0.991 nan 8.210 nan 0.000 0.455 116 T N 5.684 120.262 114.554 0.040 0.000 2.771 116 T HA 0.683 5.033 4.350 0.000 0.000 0.281 116 T C -0.900 173.810 174.700 0.017 0.000 0.982 116 T CA -0.498 61.652 62.100 0.084 0.000 0.978 116 T CB 1.262 70.176 68.868 0.077 0.000 0.930 116 T HN 0.583 nan 8.240 nan 0.000 0.447 117 V N 3.148 123.102 119.914 0.066 0.000 3.167 117 V HA 0.376 4.496 4.120 0.000 0.000 0.293 117 V C -1.230 174.926 176.094 0.104 0.000 1.379 117 V CA -0.631 61.654 62.300 -0.025 0.000 1.019 117 V CB 2.042 33.698 31.823 -0.279 0.000 1.115 117 V HN 1.078 nan 8.190 nan 0.000 0.442 118 D N 3.798 124.235 120.400 0.063 0.000 2.701 118 D HA -0.181 4.459 4.640 0.000 0.000 0.235 118 D C 1.032 177.422 176.300 0.151 0.000 1.155 118 D CA 1.952 56.020 54.000 0.114 0.000 0.649 118 D CB -1.158 39.740 40.800 0.164 0.000 1.050 118 D HN 1.897 nan 8.370 nan 0.000 0.425 119 G N -1.681 107.186 108.800 0.112 0.000 2.159 119 G HA2 -0.081 3.879 3.960 0.000 0.000 0.256 119 G HA3 -0.081 3.879 3.960 0.000 0.000 0.256 119 G C 0.541 175.505 174.900 0.107 0.000 0.977 119 G CA 0.483 45.638 45.100 0.092 0.000 0.652 119 G HN 1.077 nan 8.290 nan 0.000 0.531 120 G N -2.102 106.797 108.800 0.165 0.000 2.727 120 G HA2 0.743 4.703 3.960 0.000 0.000 0.289 120 G HA3 0.743 4.703 3.960 0.000 0.000 0.289 120 G C -0.999 174.022 174.900 0.201 0.000 1.418 120 G CA 0.397 45.581 45.100 0.140 0.000 0.818 120 G HN 0.697 nan 8.290 nan 0.000 0.486 121 T N 0.407 115.025 114.554 0.107 0.000 2.824 121 T HA 0.581 4.931 4.350 0.000 0.000 0.282 121 T C -1.571 173.216 174.700 0.145 0.000 0.993 121 T CA -0.027 62.178 62.100 0.174 0.000 0.967 121 T CB 0.984 69.909 68.868 0.096 0.000 0.960 121 T HN 0.295 nan 8.240 nan 0.000 0.441 122 Y N 1.344 121.731 120.300 0.144 0.000 2.393 122 Y HA 0.366 4.917 4.550 0.001 0.000 0.341 122 Y C 0.476 176.462 175.900 0.144 0.000 0.988 122 Y CA -1.347 56.872 58.100 0.197 0.000 1.078 122 Y CB 1.100 39.747 38.460 0.312 0.000 1.203 122 Y HN 0.534 nan 8.280 nan 0.000 0.453 123 D N 3.588 124.136 120.400 0.247 0.000 2.302 123 D HA 0.322 4.962 4.640 0.000 0.000 0.248 123 D C -0.131 176.213 176.300 0.072 0.000 1.094 123 D CA 0.184 54.210 54.000 0.043 0.000 0.897 123 D CB 1.551 42.301 40.800 -0.084 0.000 1.200 123 D HN 0.394 nan 8.370 nan 0.000 0.429 124 I N 1.779 122.269 120.570 -0.133 0.000 2.460 124 I HA 0.326 4.496 4.170 0.000 0.000 0.298 124 I C -0.723 175.228 176.117 -0.277 0.000 0.989 124 I CA -0.732 60.583 61.300 0.026 0.000 1.173 124 I CB 0.893 38.984 38.000 0.150 0.000 1.338 124 I HN 0.221 nan 8.210 nan 0.000 0.456 125 Y N 2.706 123.056 120.300 0.084 0.000 2.534 125 Y HA 0.431 4.982 4.550 0.000 0.000 0.345 125 Y C -0.404 175.558 175.900 0.103 0.000 1.031 125 Y CA -0.870 57.252 58.100 0.037 0.000 1.022 125 Y CB 2.036 40.451 38.460 -0.075 0.000 1.292 125 Y HN 0.472 nan 8.280 nan 0.000 0.459 126 E N 1.453 121.801 120.200 0.247 0.000 2.234 126 E HA 0.659 5.009 4.350 0.000 0.000 0.266 126 E C -1.418 175.310 176.600 0.214 0.000 0.877 126 E CA -0.663 55.886 56.400 0.248 0.000 0.758 126 E CB 1.621 31.407 29.700 0.144 0.000 1.170 126 E HN 0.721 nan 8.360 nan 0.000 0.415 127 T N 1.106 115.808 114.554 0.247 0.000 2.901 127 T HA 0.570 4.920 4.350 0.000 0.000 0.293 127 T C -1.064 173.689 174.700 0.090 0.000 1.084 127 T CA -0.914 61.275 62.100 0.148 0.000 1.008 127 T CB 1.359 70.320 68.868 0.156 0.000 1.170 127 T HN 0.294 nan 8.240 nan 0.000 0.509 128 L N 1.083 122.316 121.223 0.018 0.000 2.329 128 L HA 0.671 5.011 4.340 0.000 0.000 0.279 128 L C -0.458 176.326 176.870 -0.144 0.000 1.014 128 L CA -0.674 54.133 54.840 -0.056 0.000 0.814 128 L CB 1.312 43.350 42.059 -0.034 0.000 1.257 128 L HN 0.655 nan 8.230 nan 0.000 0.424 129 R N 4.279 124.580 120.500 -0.332 0.000 2.409 129 R HA 0.544 4.884 4.340 0.000 0.000 0.313 129 R C -1.533 174.518 176.300 -0.415 0.000 0.953 129 R CA -0.715 55.109 56.100 -0.461 0.000 0.849 129 R CB 1.868 31.698 30.300 -0.784 0.000 1.171 129 R HN 0.403 nan 8.270 nan 0.000 0.458 130 V N 4.578 124.371 119.914 -0.202 0.000 2.328 130 V HA 0.153 4.273 4.120 0.000 0.000 0.278 130 V C 0.261 176.325 176.094 -0.050 0.000 1.021 130 V CA -0.903 61.334 62.300 -0.104 0.000 0.838 130 V CB 0.973 32.761 31.823 -0.058 0.000 0.999 130 V HN 0.782 nan 8.190 nan 0.000 0.447 131 N N 3.831 122.524 118.700 -0.011 0.000 2.671 131 N HA -0.151 4.590 4.740 0.000 0.000 0.261 131 N C -0.173 175.373 175.510 0.060 0.000 1.053 131 N CA 0.745 53.817 53.050 0.037 0.000 0.732 131 N CB -0.348 38.154 38.487 0.025 0.000 0.887 131 N HN 0.700 nan 8.380 nan 0.000 0.546 132 Q N -0.498 119.370 119.800 0.114 0.000 2.351 132 Q HA 0.573 4.913 4.340 0.000 0.000 0.273 132 Q C -2.249 173.894 176.000 0.240 0.000 1.077 132 Q CA -1.744 54.159 55.803 0.166 0.000 0.843 132 Q CB 1.114 29.940 28.738 0.145 0.000 1.367 132 Q HN 0.064 nan 8.270 nan 0.000 0.449 133 P HA 0.056 nan 4.420 nan 0.000 0.268 133 P C -0.603 176.756 177.300 0.100 0.000 1.205 133 P CA 0.306 63.462 63.100 0.093 0.000 0.771 133 P CB 0.741 32.475 31.700 0.057 0.000 0.858 134 S N 1.601 117.224 115.700 -0.128 0.000 2.776 134 S HA 0.373 4.844 4.470 0.000 0.000 0.292 134 S C 0.976 175.168 174.600 -0.681 0.000 1.187 134 S CA -0.731 57.197 58.200 -0.454 0.000 0.834 134 S CB 0.182 62.987 63.200 -0.659 0.000 1.199 134 S HN 0.305 nan 8.310 nan 0.000 0.514 135 I N -1.429 118.418 120.570 -1.204 0.000 2.756 135 I HA 0.254 4.424 4.170 0.000 0.000 0.262 135 I C 1.086 176.780 176.117 -0.704 0.000 1.225 135 I CA 0.897 61.571 61.300 -1.044 0.000 1.472 135 I CB -0.313 36.705 38.000 -1.636 0.000 1.094 135 I HN 0.311 nan 8.210 nan 0.000 0.454 136 K N 2.270 122.293 120.400 -0.627 0.000 3.010 136 K HA 0.429 4.749 4.320 0.000 0.000 0.211 136 K C 0.485 176.933 176.600 -0.254 0.000 1.146 136 K CA 0.431 56.482 56.287 -0.393 0.000 1.070 136 K CB 0.612 32.893 32.500 -0.364 0.000 0.908 136 K HN 0.542 nan 8.250 nan 0.000 0.463 137 G N 1.357 110.018 108.800 -0.232 0.000 2.681 137 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 137 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 137 G C -0.342 174.507 174.900 -0.084 0.000 1.353 137 G CA -0.948 44.073 45.100 -0.132 0.000 0.872 137 G HN 0.168 nan 8.290 nan 0.000 0.557 138 I N 1.761 122.318 120.570 -0.023 0.000 2.505 138 I HA 0.490 4.660 4.170 0.000 0.000 0.287 138 I C 1.114 177.263 176.117 0.053 0.000 1.104 138 I CA 1.001 62.322 61.300 0.035 0.000 1.387 138 I CB -0.352 37.670 38.000 0.037 0.000 1.404 138 I HN 1.305 nan 8.210 nan 0.000 0.528 139 A N 5.359 128.262 122.820 0.139 0.000 2.564 139 A HA 0.768 5.088 4.320 0.000 0.000 0.288 139 A C -0.401 177.341 177.584 0.263 0.000 1.164 139 A CA -0.510 51.632 52.037 0.175 0.000 0.712 139 A CB 1.625 20.705 19.000 0.132 0.000 1.303 139 A HN 0.515 nan 8.150 nan 0.000 0.418 140 T N 1.489 116.162 114.554 0.197 0.000 2.758 140 T HA 0.663 5.013 4.350 0.000 0.000 0.285 140 T C -1.107 173.717 174.700 0.205 0.000 0.981 140 T CA 0.159 62.323 62.100 0.106 0.000 0.965 140 T CB -0.431 68.459 68.868 0.037 0.000 0.927 140 T HN 0.915 nan 8.240 nan 0.000 0.448 141 F N 0.884 120.855 119.950 0.035 0.000 2.686 141 F HA 0.711 5.238 4.527 0.001 0.000 0.311 141 F C -0.974 174.827 175.800 0.000 0.000 1.128 141 F CA -1.527 56.488 58.000 0.025 0.000 0.946 141 F CB 1.181 40.221 39.000 0.067 0.000 1.336 141 F HN 0.170 nan 8.300 nan 0.000 0.457 142 K N 1.157 121.639 120.400 0.136 0.000 2.106 142 K HA 0.540 4.861 4.320 0.000 0.000 0.246 142 K C -1.208 175.354 176.600 -0.065 0.000 0.987 142 K CA -1.006 55.280 56.287 -0.002 0.000 0.904 142 K CB 1.458 33.967 32.500 0.015 0.000 1.071 142 K HN 0.704 nan 8.250 nan 0.000 0.453 143 Q N 1.349 121.113 119.800 -0.061 0.000 2.340 143 Q HA 0.313 4.654 4.340 0.000 0.000 0.268 143 Q C -1.407 174.564 176.000 -0.049 0.000 1.031 143 Q CA -0.839 54.881 55.803 -0.139 0.000 0.804 143 Q CB 1.440 30.238 28.738 0.101 0.000 1.286 143 Q HN 0.392 nan 8.270 nan 0.000 0.448 144 Y N 0.775 120.835 120.300 -0.399 0.000 2.341 144 Y HA 0.420 4.970 4.550 -0.000 0.000 0.337 144 Y C -0.738 174.747 175.900 -0.691 0.000 1.014 144 Y CA -1.532 56.173 58.100 -0.659 0.000 1.111 144 Y CB 0.784 38.476 38.460 -1.280 0.000 1.194 144 Y HN 0.529 nan 8.280 nan 0.000 0.462 145 W N 0.742 121.936 121.300 -0.176 0.000 2.702 145 W HA 0.686 5.346 4.660 0.001 0.000 0.331 145 W C -0.578 176.131 176.519 0.316 0.000 1.049 145 W CA -0.624 56.778 57.345 0.094 0.000 1.230 145 W CB 1.985 31.488 29.460 0.073 0.000 1.408 145 W HN 0.227 nan 8.180 nan 0.000 0.492 146 S N 1.742 117.891 115.700 0.747 0.000 2.552 146 S HA 0.671 5.141 4.470 0.000 0.000 0.314 146 S C -1.061 173.949 174.600 0.683 0.000 1.099 146 S CA -0.703 57.943 58.200 0.742 0.000 1.070 146 S CB 1.218 64.796 63.200 0.629 0.000 0.998 146 S HN 0.198 nan 8.310 nan 0.000 0.474 147 V N 4.045 124.321 119.914 0.603 0.000 2.444 147 V HA 0.446 4.566 4.120 0.000 0.000 0.294 147 V C 0.348 176.543 176.094 0.168 0.000 1.022 147 V CA -0.874 61.623 62.300 0.328 0.000 0.850 147 V CB 1.506 33.343 31.823 0.024 0.000 0.992 147 V HN 0.761 nan 8.190 nan 0.000 0.426 148 R N 2.876 123.358 120.500 -0.029 0.000 2.590 148 R HA 0.242 4.582 4.340 0.000 0.000 0.274 148 R C 1.388 177.683 176.300 -0.008 0.000 1.061 148 R CA -0.160 55.668 56.100 -0.452 0.000 1.081 148 R CB 0.585 30.609 30.300 -0.461 0.000 0.984 148 R HN 0.630 nan 8.270 nan 0.000 0.448 149 R N 0.504 120.977 120.500 -0.045 0.000 2.081 149 R HA -0.085 4.255 4.340 0.000 0.000 0.235 149 R C 0.507 176.924 176.300 0.196 0.000 1.131 149 R CA 1.703 57.852 56.100 0.081 0.000 0.960 149 R CB 0.009 30.333 30.300 0.041 0.000 0.856 149 R HN 0.672 nan 8.270 nan 0.000 0.436 150 S N -0.115 115.659 115.700 0.123 0.000 2.600 150 S HA 0.378 4.848 4.470 0.000 0.000 0.300 150 S C -0.728 173.851 174.600 -0.035 0.000 1.087 150 S CA -1.126 57.128 58.200 0.089 0.000 0.965 150 S CB 2.515 65.736 63.200 0.035 0.000 1.089 150 S HN -0.054 nan 8.310 nan 0.000 0.496 151 K N 1.146 121.404 120.400 -0.237 0.000 2.436 151 K HA 0.245 4.565 4.320 0.000 0.000 0.275 151 K C 0.187 176.716 176.600 -0.119 0.000 0.999 151 K CA 0.027 56.105 56.287 -0.348 0.000 0.980 151 K CB 0.384 32.591 32.500 -0.487 0.000 0.919 151 K HN 0.710 nan 8.250 nan 0.000 0.484 152 R N 0.419 120.891 120.500 -0.047 0.000 2.604 152 R HA 0.180 4.521 4.340 0.000 0.000 0.270 152 R C -0.638 175.718 176.300 0.094 0.000 1.052 152 R CA -0.542 55.574 56.100 0.028 0.000 0.902 152 R CB 1.480 31.813 30.300 0.055 0.000 1.233 152 R HN 0.690 nan 8.270 nan 0.000 0.455 153 T N -1.099 113.500 114.554 0.075 0.000 3.288 153 T HA 0.285 4.636 4.350 0.000 0.000 0.293 153 T C -0.480 174.158 174.700 -0.103 0.000 1.008 153 T CA 0.176 62.348 62.100 0.119 0.000 0.929 153 T CB -0.213 68.734 68.868 0.132 0.000 1.152 153 T HN 0.650 nan 8.240 nan 0.000 0.517 154 S N -1.257 114.242 115.700 -0.335 0.000 2.567 154 S HA 0.873 5.343 4.470 0.000 0.000 0.270 154 S C -0.152 174.135 174.600 -0.522 0.000 1.152 154 S CA -0.297 57.448 58.200 -0.760 0.000 0.835 154 S CB 1.472 64.473 63.200 -0.332 0.000 1.115 154 S HN 1.491 nan 8.310 nan 0.000 0.459 155 G N 0.380 108.863 108.800 -0.529 0.000 2.302 155 G HA2 0.364 4.324 3.960 0.000 0.000 0.276 155 G HA3 0.364 4.324 3.960 0.000 0.000 0.276 155 G C -1.122 173.759 174.900 -0.031 0.000 1.316 155 G CA -0.208 44.792 45.100 -0.166 0.000 0.988 155 G HN 1.137 nan 8.290 nan 0.000 0.479 156 T N 0.536 115.144 114.554 0.090 0.000 2.823 156 T HA 0.669 5.019 4.350 0.000 0.000 0.279 156 T C -0.030 174.789 174.700 0.199 0.000 0.998 156 T CA -0.134 62.051 62.100 0.142 0.000 0.994 156 T CB 1.262 70.177 68.868 0.080 0.000 0.960 156 T HN 0.515 nan 8.240 nan 0.000 0.448 157 I N 2.456 123.142 120.570 0.193 0.000 2.355 157 I HA 0.216 4.386 4.170 0.000 0.000 0.288 157 I C 0.256 176.399 176.117 0.044 0.000 0.999 157 I CA -0.518 60.864 61.300 0.137 0.000 1.163 157 I CB 1.560 39.623 38.000 0.105 0.000 1.316 157 I HN 0.545 nan 8.210 nan 0.000 0.454 158 S N 5.526 121.227 115.700 0.003 0.000 3.919 158 S HA 0.060 4.530 4.470 0.000 0.000 0.245 158 S C 1.604 176.101 174.600 -0.172 0.000 1.344 158 S CA -0.522 57.625 58.200 -0.089 0.000 0.896 158 S CB 0.170 63.292 63.200 -0.130 0.000 1.557 158 S HN 0.496 nan 8.310 nan 0.000 0.468 159 V N 2.337 122.119 119.914 -0.219 0.000 2.277 159 V HA -0.260 3.860 4.120 0.000 0.000 0.253 159 V C 2.318 177.862 176.094 -0.917 0.000 1.067 159 V CA 2.316 64.312 62.300 -0.506 0.000 1.047 159 V CB -0.943 30.604 31.823 -0.459 0.000 0.649 159 V HN 0.705 nan 8.190 nan 0.000 0.447 160 S N -0.130 115.191 115.700 -0.631 0.000 2.428 160 S HA -0.129 4.341 4.470 0.000 0.000 0.230 160 S C 1.807 176.141 174.600 -0.443 0.000 1.014 160 S CA 1.060 58.919 58.200 -0.569 0.000 0.957 160 S CB -0.465 62.615 63.200 -0.200 0.000 0.784 160 S HN 0.620 nan 8.310 nan 0.000 0.499 161 N N 1.485 119.939 118.700 -0.409 0.000 2.104 161 N HA -0.094 4.646 4.740 0.000 0.000 0.190 161 N C 1.481 176.658 175.510 -0.555 0.000 1.024 161 N CA 1.224 54.029 53.050 -0.410 0.000 0.853 161 N CB -0.461 37.780 38.487 -0.411 0.000 1.008 161 N HN 0.526 nan 8.380 nan 0.000 0.424 162 H N -0.592 118.082 119.070 -0.661 0.000 2.326 162 H HA -0.038 4.518 4.556 0.000 0.000 0.301 162 H C 1.614 176.284 175.328 -1.097 0.000 1.081 162 H CA 0.965 56.465 56.048 -0.913 0.000 1.334 162 H CB -0.274 28.875 29.762 -1.022 0.000 1.385 162 H HN 0.170 nan 8.280 nan 0.000 0.504 163 F N 1.470 120.850 119.950 -0.951 0.000 2.069 163 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 163 F C 2.660 178.189 175.800 -0.451 0.000 1.113 163 F CA 0.829 58.327 58.000 -0.836 0.000 1.214 163 F CB -1.043 37.300 39.000 -1.095 0.000 0.978 163 F HN 0.033 nan 8.300 nan 0.000 0.474 164 R N 0.115 120.552 120.500 -0.106 0.000 2.113 164 R HA -0.225 4.115 4.340 0.000 0.000 0.244 164 R C 2.331 178.603 176.300 -0.047 0.000 1.142 164 R CA 1.650 57.745 56.100 -0.008 0.000 0.953 164 R CB -0.914 29.368 30.300 -0.031 0.000 0.860 164 R HN 0.306 nan 8.270 nan 0.000 0.438 165 A N 0.518 123.248 122.820 -0.150 0.000 1.898 165 A HA -0.158 4.162 4.320 0.000 0.000 0.216 165 A C 1.718 179.332 177.584 0.050 0.000 1.181 165 A CA 1.020 53.004 52.037 -0.089 0.000 0.620 165 A CB -0.666 18.240 19.000 -0.157 0.000 0.819 165 A HN 0.363 nan 8.150 nan 0.000 0.442 166 W N 0.670 121.943 121.300 -0.046 0.000 2.332 166 W HA -0.134 4.527 4.660 0.001 0.000 0.321 166 W C 2.283 178.709 176.519 -0.155 0.000 1.219 166 W CA 1.019 58.277 57.345 -0.145 0.000 1.277 166 W CB -1.406 27.917 29.460 -0.229 0.000 1.161 166 W HN 0.527 nan 8.180 nan 0.000 0.476 167 E N -0.121 120.155 120.200 0.127 0.000 2.114 167 E HA -0.263 4.087 4.350 0.000 0.000 0.199 167 E C 1.794 178.420 176.600 0.044 0.000 1.008 167 E CA 1.309 57.755 56.400 0.077 0.000 0.810 167 E CB -0.930 28.837 29.700 0.112 0.000 0.739 167 E HN 0.409 nan 8.360 nan 0.000 0.456 168 N N 0.709 119.433 118.700 0.040 0.000 2.223 168 N HA -0.113 4.627 4.740 0.000 0.000 0.185 168 N C 1.458 176.977 175.510 0.016 0.000 1.016 168 N CA 0.662 53.725 53.050 0.022 0.000 0.863 168 N CB 0.062 38.555 38.487 0.010 0.000 0.983 168 N HN 0.161 nan 8.380 nan 0.000 0.429 169 L N 0.133 121.368 121.223 0.020 0.000 2.653 169 L HA 0.193 4.533 4.340 0.000 0.000 0.232 169 L C 1.002 177.863 176.870 -0.016 0.000 1.169 169 L CA -0.046 54.797 54.840 0.004 0.000 0.951 169 L CB -0.047 42.018 42.059 0.011 0.000 1.181 169 L HN 0.111 nan 8.230 nan 0.000 0.460 170 G N 0.662 109.457 108.800 -0.009 0.000 2.221 170 G HA2 -0.327 3.633 3.960 0.000 0.000 0.265 170 G HA3 -0.327 3.633 3.960 0.000 0.000 0.265 170 G C 0.161 175.037 174.900 -0.040 0.000 1.041 170 G CA 0.006 45.099 45.100 -0.011 0.000 0.807 170 G HN 0.355 nan 8.290 nan 0.000 0.502 171 M N 2.146 121.682 119.600 -0.106 0.000 2.385 171 M HA 0.214 4.695 4.480 0.000 0.000 0.346 171 M C 0.715 176.940 176.300 -0.125 0.000 1.180 171 M CA -0.528 54.606 55.300 -0.278 0.000 1.154 171 M CB 0.308 32.453 32.600 -0.758 0.000 1.251 171 M HN 0.432 nan 8.290 nan 0.000 0.430 172 N N 3.159 121.899 118.700 0.066 0.000 2.479 172 N HA 0.245 4.986 4.740 0.000 0.000 0.257 172 N C -0.821 174.836 175.510 0.246 0.000 1.232 172 N CA 0.136 53.265 53.050 0.131 0.000 0.920 172 N CB 1.239 39.783 38.487 0.095 0.000 1.105 172 N HN 0.489 nan 8.380 nan 0.000 0.444 173 M N 1.034 120.743 119.600 0.182 0.000 2.404 173 M HA 0.306 4.786 4.480 0.000 0.000 0.338 173 M C 0.890 177.237 176.300 0.078 0.000 1.150 173 M CA -0.605 54.780 55.300 0.143 0.000 1.016 173 M CB 1.922 34.560 32.600 0.062 0.000 1.672 173 M HN 0.819 nan 8.290 nan 0.000 0.448 174 G N 2.536 111.363 108.800 0.045 0.000 2.582 174 G HA2 0.362 4.322 3.960 0.000 0.000 0.232 174 G HA3 0.362 4.322 3.960 0.000 0.000 0.232 174 G C -0.463 174.450 174.900 0.022 0.000 1.458 174 G CA -0.573 44.547 45.100 0.033 0.000 1.062 174 G HN 0.637 nan 8.290 nan 0.000 0.566 175 K N 0.465 120.881 120.400 0.026 0.000 2.174 175 K HA 0.286 4.606 4.320 0.000 0.000 0.275 175 K C -0.218 176.418 176.600 0.061 0.000 1.015 175 K CA -0.723 55.576 56.287 0.020 0.000 0.933 175 K CB 1.386 33.896 32.500 0.017 0.000 1.025 175 K HN 0.149 nan 8.250 nan 0.000 0.463 176 M N 3.118 122.725 119.600 0.012 0.000 2.303 176 M HA -0.058 4.422 4.480 0.000 0.000 0.350 176 M C 0.679 177.143 176.300 0.274 0.000 1.518 176 M CA 0.548 55.885 55.300 0.062 0.000 1.070 176 M CB -0.411 32.002 32.600 -0.312 0.000 1.910 176 M HN 0.711 nan 8.290 nan 0.000 0.458 177 Y N 2.668 123.121 120.300 0.256 0.000 2.558 177 Y HA 0.288 4.838 4.550 0.001 0.000 0.273 177 Y C 0.279 176.351 175.900 0.287 0.000 1.100 177 Y CA 0.443 58.684 58.100 0.235 0.000 1.276 177 Y CB 0.836 39.350 38.460 0.089 0.000 1.196 177 Y HN 0.713 nan 8.280 nan 0.000 0.527 178 E N 0.192 120.635 120.200 0.406 0.000 2.378 178 E HA 0.468 4.818 4.350 0.000 0.000 0.283 178 E C -2.297 174.516 176.600 0.355 0.000 0.979 178 E CA -0.734 55.786 56.400 0.200 0.000 0.795 178 E CB 2.163 31.949 29.700 0.144 0.000 1.221 178 E HN -0.080 nan 8.360 nan 0.000 0.428 179 V N 2.344 122.431 119.914 0.288 0.000 2.638 179 V HA 0.957 5.077 4.120 0.000 0.000 0.306 179 V C -1.536 174.665 176.094 0.179 0.000 1.052 179 V CA 0.160 62.653 62.300 0.322 0.000 0.885 179 V CB 1.410 33.517 31.823 0.474 0.000 0.999 179 V HN 0.815 nan 8.190 nan 0.000 0.424 180 A N 6.365 129.284 122.820 0.164 0.000 2.547 180 A HA 0.685 5.005 4.320 0.000 0.000 0.297 180 A C -1.449 176.228 177.584 0.155 0.000 1.056 180 A CA -0.574 51.562 52.037 0.164 0.000 0.688 180 A CB 1.777 20.872 19.000 0.157 0.000 1.282 180 A HN 0.960 nan 8.150 nan 0.000 0.400 181 L N 2.058 123.376 121.223 0.158 0.000 2.360 181 L HA 0.524 4.864 4.340 0.000 0.000 0.276 181 L C -0.644 176.338 176.870 0.188 0.000 1.121 181 L CA 0.861 55.766 54.840 0.108 0.000 0.845 181 L CB 0.621 42.721 42.059 0.068 0.000 1.143 181 L HN 0.823 nan 8.230 nan 0.000 0.452 182 T N 4.257 118.891 114.554 0.133 0.000 2.893 182 T HA 0.494 4.844 4.350 0.000 0.000 0.293 182 T C -0.594 174.197 174.700 0.151 0.000 1.027 182 T CA -0.409 61.773 62.100 0.138 0.000 0.988 182 T CB 2.266 71.151 68.868 0.029 0.000 1.043 182 T HN 0.335 nan 8.240 nan 0.000 0.461 183 V N 2.696 122.745 119.914 0.224 0.000 2.384 183 V HA 0.526 4.646 4.120 0.000 0.000 0.287 183 V C -0.047 176.066 176.094 0.031 0.000 1.020 183 V CA -0.702 61.713 62.300 0.192 0.000 0.850 183 V CB 1.472 33.498 31.823 0.339 0.000 0.987 183 V HN 0.894 nan 8.190 nan 0.000 0.436 184 E N 3.152 123.329 120.200 -0.038 0.000 2.199 184 E HA 0.710 5.060 4.350 0.000 0.000 0.269 184 E C -0.244 176.131 176.600 -0.375 0.000 0.899 184 E CA -0.544 55.721 56.400 -0.226 0.000 0.772 184 E CB 2.002 31.670 29.700 -0.054 0.000 1.155 184 E HN 0.809 nan 8.360 nan 0.000 0.408 185 G N 2.881 111.321 108.800 -0.600 0.000 2.513 185 G HA2 0.474 4.434 3.960 0.000 0.000 0.317 185 G HA3 0.474 4.434 3.960 0.000 0.000 0.317 185 G C -1.820 172.832 174.900 -0.414 0.000 1.277 185 G CA -0.359 44.419 45.100 -0.536 0.000 0.955 185 G HN 0.411 nan 8.290 nan 0.000 0.484 186 Y N 1.329 121.558 120.300 -0.118 0.000 2.326 186 Y HA 0.250 4.800 4.550 0.000 0.000 0.329 186 Y C 0.652 176.565 175.900 0.021 0.000 0.973 186 Y CA -0.437 57.632 58.100 -0.052 0.000 1.162 186 Y CB 1.759 40.178 38.460 -0.068 0.000 1.147 186 Y HN 0.754 nan 8.280 nan 0.000 0.456 187 Q N 1.771 121.687 119.800 0.193 0.000 2.431 187 Q HA -0.203 4.137 4.340 0.000 0.000 0.344 187 Q C -0.481 175.614 176.000 0.159 0.000 1.384 187 Q CA 1.067 56.959 55.803 0.148 0.000 0.984 187 Q CB -1.890 26.919 28.738 0.119 0.000 1.204 187 Q HN 0.616 nan 8.270 nan 0.000 0.392 188 S N -2.060 113.774 115.700 0.223 0.000 2.672 188 S HA 0.838 5.308 4.470 0.000 0.000 0.271 188 S C -0.705 174.088 174.600 0.321 0.000 1.171 188 S CA -0.452 57.910 58.200 0.270 0.000 0.817 188 S CB 2.570 65.998 63.200 0.380 0.000 1.150 188 S HN 0.229 nan 8.310 nan 0.000 0.478 189 S N -1.244 114.501 115.700 0.075 0.000 2.697 189 S HA 1.055 5.525 4.470 0.000 0.000 0.289 189 S C 0.023 174.116 174.600 -0.845 0.000 1.149 189 S CA -0.244 57.706 58.200 -0.416 0.000 0.850 189 S CB 1.397 64.449 63.200 -0.247 0.000 1.151 189 S HN 1.905 nan 8.310 nan 0.000 0.491 190 G N 0.525 108.456 108.800 -1.448 0.000 2.356 190 G HA2 0.471 4.431 3.960 0.000 0.000 0.288 190 G HA3 0.471 4.431 3.960 0.000 0.000 0.288 190 G C -1.505 172.518 174.900 -1.461 0.000 1.302 190 G CA -0.075 44.213 45.100 -1.353 0.000 0.887 190 G HN 1.430 nan 8.290 nan 0.000 0.521 191 S N -1.518 113.690 115.700 -0.820 0.000 2.570 191 S HA 0.985 5.455 4.470 0.000 0.000 0.270 191 S C -0.526 174.105 174.600 0.051 0.000 1.149 191 S CA 0.081 58.102 58.200 -0.298 0.000 0.837 191 S CB 1.708 64.796 63.200 -0.188 0.000 1.124 191 S HN 2.528 nan 8.310 nan 0.000 0.465 192 A N 1.208 124.153 122.820 0.208 0.000 2.486 192 A HA 0.813 5.133 4.320 0.000 0.000 0.300 192 A C -1.224 176.404 177.584 0.075 0.000 1.048 192 A CA -0.700 51.490 52.037 0.255 0.000 0.696 192 A CB 1.478 20.752 19.000 0.456 0.000 1.278 192 A HN 0.845 nan 8.150 nan 0.000 0.405 193 N N 1.334 120.060 118.700 0.042 0.000 2.443 193 N HA 0.463 5.203 4.740 0.000 0.000 0.269 193 N C -1.553 173.878 175.510 -0.132 0.000 0.985 193 N CA -0.266 52.770 53.050 -0.023 0.000 0.921 193 N CB 1.664 40.192 38.487 0.067 0.000 1.195 193 N HN 0.263 nan 8.380 nan 0.000 0.492 194 V N 6.180 125.878 119.914 -0.360 0.000 2.247 194 V HA 0.112 4.232 4.120 0.000 0.000 0.262 194 V C 0.220 176.126 176.094 -0.314 0.000 1.096 194 V CA -0.513 61.488 62.300 -0.498 0.000 0.895 194 V CB -0.898 30.363 31.823 -0.938 0.000 1.141 194 V HN 0.716 nan 8.190 nan 0.000 0.478 195 Y N 1.844 122.079 120.300 -0.108 0.000 2.583 195 Y HA 0.376 4.926 4.550 -0.000 0.000 0.293 195 Y C 0.951 176.821 175.900 -0.050 0.000 1.157 195 Y CA 0.019 58.078 58.100 -0.069 0.000 1.315 195 Y CB 0.085 38.519 38.460 -0.044 0.000 1.021 195 Y HN 0.473 nan 8.280 nan 0.000 0.536 196 S N 0.856 116.482 115.700 -0.123 0.000 2.566 196 S HA 0.548 5.018 4.470 0.000 0.000 0.273 196 S C -1.947 172.625 174.600 -0.048 0.000 1.157 196 S CA -0.784 57.406 58.200 -0.017 0.000 0.938 196 S CB 1.108 64.360 63.200 0.087 0.000 1.087 196 S HN 0.428 nan 8.310 nan 0.000 0.474 197 N N 2.318 121.013 118.700 -0.008 0.000 2.976 197 N HA 0.302 5.042 4.740 0.000 0.000 0.249 197 N C -1.977 173.547 175.510 0.022 0.000 1.258 197 N CA -0.131 52.928 53.050 0.015 0.000 0.864 197 N CB 1.509 39.964 38.487 -0.054 0.000 1.551 197 N HN 0.460 nan 8.380 nan 0.000 0.607 198 T N 2.929 117.564 114.554 0.136 0.000 2.847 198 T HA 0.402 4.752 4.350 0.000 0.000 0.291 198 T C -0.797 174.056 174.700 0.256 0.000 0.998 198 T CA -0.427 61.809 62.100 0.227 0.000 0.967 198 T CB 1.002 69.969 68.868 0.164 0.000 0.954 198 T HN 0.407 nan 8.240 nan 0.000 0.441 199 L N 4.241 125.681 121.223 0.361 0.000 2.264 199 L HA 0.565 4.905 4.340 0.000 0.000 0.289 199 L C -0.156 176.802 176.870 0.147 0.000 1.044 199 L CA -0.156 54.826 54.840 0.237 0.000 0.807 199 L CB 0.342 42.550 42.059 0.248 0.000 1.192 199 L HN 0.492 nan 8.230 nan 0.000 0.425 200 R N 5.831 126.398 120.500 0.112 0.000 2.445 200 R HA 0.592 4.932 4.340 0.000 0.000 0.308 200 R C -1.076 175.266 176.300 0.070 0.000 0.961 200 R CA -0.726 55.422 56.100 0.079 0.000 0.862 200 R CB 1.661 32.002 30.300 0.068 0.000 1.144 200 R HN 0.647 nan 8.270 nan 0.000 0.447 201 I N 3.424 124.032 120.570 0.063 0.000 2.354 201 I HA 0.112 4.282 4.170 0.000 0.000 0.292 201 I C -0.094 176.047 176.117 0.040 0.000 0.989 201 I CA -0.681 60.656 61.300 0.062 0.000 1.188 201 I CB 1.427 39.477 38.000 0.084 0.000 1.342 201 I HN 0.634 nan 8.210 nan 0.000 0.457 202 N N 5.572 124.289 118.700 0.029 0.000 2.686 202 N HA -0.223 4.517 4.740 0.000 0.000 0.261 202 N C 1.016 176.538 175.510 0.020 0.000 1.001 202 N CA 1.044 54.105 53.050 0.018 0.000 0.764 202 N CB -0.909 37.587 38.487 0.015 0.000 0.898 202 N HN 1.194 nan 8.380 nan 0.000 0.544 203 G N -0.669 108.145 108.800 0.023 0.000 2.228 203 G HA2 -0.390 3.570 3.960 0.000 0.000 0.270 203 G HA3 -0.390 3.570 3.960 0.000 0.000 0.270 203 G C 0.172 175.090 174.900 0.030 0.000 0.976 203 G CA 0.751 45.866 45.100 0.025 0.000 0.636 203 G HN 0.607 nan 8.290 nan 0.000 0.542 204 N N 2.073 120.792 118.700 0.032 0.000 2.558 204 N HA 0.517 5.258 4.740 0.000 0.000 0.233 204 N C -1.972 173.559 175.510 0.035 0.000 1.038 204 N CA -1.313 51.755 53.050 0.031 0.000 0.934 204 N CB 1.195 39.697 38.487 0.026 0.000 1.175 204 N HN 0.160 nan 8.380 nan 0.000 0.512 205 P HA -0.063 nan 4.420 nan 0.000 0.273 205 P C -0.542 176.769 177.300 0.019 0.000 1.248 205 P CA -0.123 63.010 63.100 0.056 0.000 0.817 205 P CB 0.655 32.397 31.700 0.069 0.000 0.995 206 L N 0.000 121.225 121.223 0.004 0.000 2.949 206 L HA 0.000 4.340 4.340 0.000 0.000 0.249 206 L CA 0.000 54.759 54.840 -0.135 0.000 0.813 206 L CB 0.000 41.775 42.059 -0.473 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502