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 1yfk_1_B DATA FIRST_RESID 3 DATA SEQUENCE AYKLVLIRHG ESAWNLENRF SGWYDADLSP AGHEEAKRGG QALRDAGYEF DATA SEQUENCE DICFTSVQKR AIRTLWTVLD AIDQMWLPVV RTWRLNERHY GGLTGLNKAE DATA SEQUENCE TAAKHGEAQV KIWRRSYDVP PPPMEPDHPF YSNISKDRRY ADLTEDQLPS DATA SEQUENCE CESLKDTIAR ALPFWNEEIV PQIKEGKRVL IAAHGNSLRG IVKHLEGLSE DATA SEQUENCE EAIMELNLPT GIPIVYELDK NLKPIKPMQF LGDEETVRKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.532 177.584 -0.087 0.000 1.274 3 A CA 0.000 51.944 52.037 -0.155 0.000 0.836 3 A CB 0.000 18.979 19.000 -0.034 0.000 0.831 4 Y N 1.177 121.517 120.300 0.068 0.000 2.301 4 Y HA 0.562 5.122 4.550 0.016 0.000 0.328 4 Y C 0.877 176.850 175.900 0.123 0.000 1.242 4 Y CA -0.179 57.972 58.100 0.085 0.000 1.323 4 Y CB 1.053 39.564 38.460 0.086 0.000 1.266 4 Y HN 0.548 nan 8.280 nan 0.000 0.527 5 K N 2.660 123.255 120.400 0.325 0.000 2.450 5 K HA 0.438 4.768 4.320 0.017 0.000 0.257 5 K C -1.736 175.068 176.600 0.341 0.000 0.953 5 K CA -0.855 55.611 56.287 0.299 0.000 0.844 5 K CB 1.634 34.277 32.500 0.239 0.000 1.103 5 K HN 0.445 nan 8.250 nan 0.000 0.429 6 L N 3.802 125.244 121.223 0.365 0.000 2.329 6 L HA 0.521 4.871 4.340 0.017 0.000 0.279 6 L C -1.303 175.798 176.870 0.384 0.000 1.014 6 L CA -0.635 54.423 54.840 0.364 0.000 0.814 6 L CB 1.918 44.183 42.059 0.343 0.000 1.257 6 L HN 0.283 nan 8.230 nan 0.000 0.424 7 V N 5.879 125.994 119.914 0.335 0.000 2.540 7 V HA 0.547 4.677 4.120 0.017 0.000 0.302 7 V C -0.223 175.952 176.094 0.135 0.000 1.035 7 V CA -0.589 61.859 62.300 0.247 0.000 0.873 7 V CB 1.690 33.677 31.823 0.274 0.000 0.992 7 V HN 0.660 nan 8.190 nan 0.000 0.428 8 L N 5.007 126.311 121.223 0.136 0.000 2.333 8 L HA 0.732 5.082 4.340 0.017 0.000 0.269 8 L C -0.733 176.150 176.870 0.022 0.000 1.010 8 L CA -0.733 54.158 54.840 0.086 0.000 0.818 8 L CB 2.411 44.555 42.059 0.142 0.000 1.306 8 L HN 0.559 nan 8.230 nan 0.000 0.430 9 I N 1.891 122.446 120.570 -0.025 0.000 2.611 9 I HA 0.292 4.473 4.170 0.017 0.000 0.287 9 I C -0.758 175.301 176.117 -0.096 0.000 1.184 9 I CA -0.397 60.865 61.300 -0.065 0.000 1.054 9 I CB 1.700 39.651 38.000 -0.082 0.000 1.257 9 I HN 0.678 nan 8.210 nan 0.000 0.435 10 R N 5.640 126.067 120.500 -0.122 0.000 2.390 10 R HA 0.327 4.677 4.340 0.017 0.000 0.291 10 R C -0.588 175.585 176.300 -0.212 0.000 1.070 10 R CA -0.345 55.635 56.100 -0.200 0.000 1.014 10 R CB 0.623 30.802 30.300 -0.200 0.000 1.007 10 R HN 0.724 nan 8.270 nan 0.000 0.466 11 H N 1.321 120.291 119.070 -0.168 0.000 2.679 11 H HA 0.360 4.926 4.556 0.018 0.000 0.369 11 H C 0.445 175.713 175.328 -0.100 0.000 1.178 11 H CA -0.153 55.800 56.048 -0.159 0.000 1.419 11 H CB 0.624 30.256 29.762 -0.216 0.000 1.458 11 H HN 0.710 nan 8.280 nan 0.000 0.605 12 G N 0.315 109.188 108.800 0.121 0.000 2.510 12 G HA2 0.128 4.098 3.960 0.017 0.000 0.280 12 G HA3 0.128 4.098 3.960 0.017 0.000 0.280 12 G C -0.613 174.387 174.900 0.166 0.000 1.386 12 G CA -0.743 44.406 45.100 0.081 0.000 1.047 12 G HN 0.938 nan 8.290 nan 0.000 0.527 13 E N -0.402 119.850 120.200 0.086 0.000 2.652 13 E HA 0.147 4.508 4.350 0.017 0.000 0.255 13 E C 0.591 177.237 176.600 0.077 0.000 0.952 13 E CA 0.101 56.550 56.400 0.083 0.000 0.947 13 E CB 0.210 29.941 29.700 0.050 0.000 0.912 13 E HN 0.447 nan 8.360 nan 0.000 0.489 14 S N 3.123 118.873 115.700 0.082 0.000 2.745 14 S HA 0.566 5.046 4.470 0.017 0.000 0.292 14 S C 0.986 175.638 174.600 0.087 0.000 1.133 14 S CA -0.314 57.912 58.200 0.042 0.000 0.998 14 S CB 1.646 64.850 63.200 0.005 0.000 1.087 14 S HN 0.621 nan 8.310 nan 0.000 0.551 15 A N -0.153 122.722 122.820 0.092 0.000 1.972 15 A HA 0.007 4.337 4.320 0.017 0.000 0.219 15 A C 1.541 179.320 177.584 0.326 0.000 1.169 15 A CA 1.020 53.160 52.037 0.171 0.000 0.635 15 A CB -1.009 18.090 19.000 0.165 0.000 0.810 15 A HN 0.885 nan 8.150 nan 0.000 0.446 16 W N 0.295 121.607 121.300 0.020 0.000 2.770 16 W HA 0.121 4.790 4.660 0.015 0.000 0.256 16 W C 1.912 178.402 176.519 -0.048 0.000 1.291 16 W CA -0.106 57.230 57.345 -0.014 0.000 1.396 16 W CB -0.532 28.923 29.460 -0.007 0.000 1.114 16 W HN 0.350 nan 8.180 nan 0.000 0.637 17 N N 0.745 119.554 118.700 0.183 0.000 2.106 17 N HA -0.090 4.660 4.740 0.017 0.000 0.188 17 N C 1.793 177.319 175.510 0.028 0.000 1.029 17 N CA 1.639 54.734 53.050 0.076 0.000 0.848 17 N CB -0.671 37.863 38.487 0.079 0.000 1.007 17 N HN 0.240 nan 8.380 nan 0.000 0.423 18 L N -1.188 120.062 121.223 0.046 0.000 2.650 18 L HA 0.263 4.613 4.340 0.017 0.000 0.235 18 L C 0.849 177.716 176.870 -0.005 0.000 1.149 18 L CA 0.821 55.671 54.840 0.017 0.000 0.887 18 L CB -0.041 42.035 42.059 0.028 0.000 1.021 18 L HN -0.060 nan 8.230 nan 0.000 0.441 19 E N 0.534 120.724 120.200 -0.017 0.000 2.526 19 E HA -0.009 4.351 4.350 0.017 0.000 0.208 19 E C -0.070 176.437 176.600 -0.156 0.000 0.997 19 E CA -0.288 56.059 56.400 -0.088 0.000 0.961 19 E CB 0.311 29.932 29.700 -0.131 0.000 1.030 19 E HN 0.533 nan 8.360 nan 0.000 0.483 20 N N 2.039 120.662 118.700 -0.129 0.000 2.716 20 N HA -0.215 4.535 4.740 0.017 0.000 0.250 20 N C -1.155 174.165 175.510 -0.317 0.000 1.033 20 N CA 0.683 53.617 53.050 -0.193 0.000 0.727 20 N CB -0.551 37.837 38.487 -0.165 0.000 0.950 20 N HN 0.131 nan 8.380 nan 0.000 0.541 21 R N -0.303 120.008 120.500 -0.314 0.000 2.720 21 R HA 0.390 4.740 4.340 0.017 0.000 0.272 21 R C -0.191 175.927 176.300 -0.305 0.000 0.991 21 R CA -0.758 55.097 56.100 -0.408 0.000 1.010 21 R CB 0.624 30.514 30.300 -0.685 0.000 1.141 21 R HN 0.058 nan 8.270 nan 0.000 0.494 22 F N 0.288 120.129 119.950 -0.182 0.000 2.467 22 F HA 0.065 4.603 4.527 0.018 0.000 0.362 22 F C 1.442 177.260 175.800 0.030 0.000 1.090 22 F CA 0.307 58.144 58.000 -0.271 0.000 1.202 22 F CB 1.173 39.877 39.000 -0.493 0.000 1.113 22 F HN 0.498 nan 8.300 nan 0.000 0.541 23 S N 1.601 117.427 115.700 0.210 0.000 2.438 23 S HA 0.280 4.760 4.470 0.017 0.000 0.220 23 S C 1.717 176.428 174.600 0.185 0.000 1.045 23 S CA 0.394 58.759 58.200 0.275 0.000 0.940 23 S CB -0.495 62.812 63.200 0.178 0.000 0.863 23 S HN 1.103 nan 8.310 nan 0.000 0.539 24 G N 1.366 110.296 108.800 0.216 0.000 2.629 24 G HA2 -0.316 3.654 3.960 0.017 0.000 0.313 24 G HA3 -0.316 3.654 3.960 0.017 0.000 0.313 24 G C 0.347 175.394 174.900 0.244 0.000 1.217 24 G CA 0.721 46.002 45.100 0.302 0.000 0.994 24 G HN 0.469 nan 8.290 nan 0.000 0.549 25 W N 0.827 121.995 121.300 -0.221 0.000 3.256 25 W HA 0.473 5.142 4.660 0.016 0.000 0.269 25 W C 0.964 177.353 176.519 -0.217 0.000 1.310 25 W CA -0.321 56.865 57.345 -0.265 0.000 1.673 25 W CB -0.782 28.418 29.460 -0.433 0.000 1.115 25 W HN 0.434 nan 8.180 nan 0.000 0.686 26 Y N 2.083 122.295 120.300 -0.147 0.000 2.526 26 Y HA -0.013 4.547 4.550 0.016 0.000 0.330 26 Y C 0.848 176.520 175.900 -0.381 0.000 1.156 26 Y CA -0.029 57.861 58.100 -0.350 0.000 1.419 26 Y CB 0.390 38.392 38.460 -0.764 0.000 1.250 26 Y HN -0.211 nan 8.280 nan 0.000 0.540 27 D N 5.431 125.156 120.400 -1.125 0.000 2.885 27 D HA 0.187 4.837 4.640 0.017 0.000 0.234 27 D C -0.346 175.377 176.300 -0.961 0.000 1.129 27 D CA 0.207 53.699 54.000 -0.846 0.000 0.991 27 D CB -0.872 39.573 40.800 -0.592 0.000 1.137 27 D HN 0.666 nan 8.370 nan 0.000 0.459 28 A N 1.430 123.725 122.820 -0.875 0.000 2.425 28 A HA 0.240 4.570 4.320 0.017 0.000 0.249 28 A C 0.536 177.905 177.584 -0.359 0.000 1.084 28 A CA -0.387 51.304 52.037 -0.576 0.000 0.781 28 A CB 0.507 19.239 19.000 -0.446 0.000 1.019 28 A HN 0.352 nan 8.150 nan 0.000 0.490 29 D N 0.894 121.148 120.400 -0.242 0.000 2.388 29 D HA 0.429 5.079 4.640 0.017 0.000 0.254 29 D C 0.105 176.335 176.300 -0.116 0.000 1.111 29 D CA -0.347 53.545 54.000 -0.181 0.000 0.993 29 D CB 0.728 41.453 40.800 -0.125 0.000 1.118 29 D HN 0.436 nan 8.370 nan 0.000 0.502 30 L N 1.231 122.396 121.223 -0.097 0.000 2.461 30 L HA 0.084 4.434 4.340 0.017 0.000 0.272 30 L C 1.137 178.017 176.870 0.016 0.000 1.197 30 L CA -0.183 54.635 54.840 -0.037 0.000 0.836 30 L CB 0.647 42.700 42.059 -0.009 0.000 1.105 30 L HN 0.411 nan 8.230 nan 0.000 0.477 31 S N 1.918 117.640 115.700 0.036 0.000 2.645 31 S HA 0.316 4.797 4.470 0.017 0.000 0.266 31 S C -1.925 172.709 174.600 0.057 0.000 1.258 31 S CA -1.213 57.015 58.200 0.045 0.000 0.990 31 S CB 1.237 64.467 63.200 0.049 0.000 0.967 31 S HN 0.393 nan 8.310 nan 0.000 0.556 32 P HA -0.014 nan 4.420 nan 0.000 0.216 32 P C 1.472 178.815 177.300 0.071 0.000 1.150 32 P CA 1.840 64.963 63.100 0.038 0.000 0.837 32 P CB -0.218 31.486 31.700 0.007 0.000 0.786 33 A N -0.357 122.495 122.820 0.054 0.000 1.930 33 A HA -0.023 4.307 4.320 0.017 0.000 0.217 33 A C 2.442 180.060 177.584 0.057 0.000 1.175 33 A CA 1.855 53.922 52.037 0.049 0.000 0.627 33 A CB -1.775 17.244 19.000 0.033 0.000 0.815 33 A HN 0.270 nan 8.150 nan 0.000 0.443 34 G N -1.457 107.381 108.800 0.062 0.000 2.408 34 G HA2 -0.283 3.687 3.960 0.017 0.000 0.217 34 G HA3 -0.283 3.687 3.960 0.017 0.000 0.217 34 G C 1.637 176.571 174.900 0.056 0.000 1.150 34 G CA 1.177 46.309 45.100 0.053 0.000 0.776 34 G HN 0.676 nan 8.290 nan 0.000 0.542 35 H N 0.811 119.878 119.070 -0.005 0.000 2.326 35 H HA -0.060 4.506 4.556 0.017 0.000 0.301 35 H C 2.483 177.812 175.328 0.002 0.000 1.081 35 H CA 1.913 57.958 56.048 -0.004 0.000 1.334 35 H CB -0.048 29.714 29.762 -0.000 0.000 1.385 35 H HN 0.360 nan 8.280 nan 0.000 0.504 36 E N 1.090 121.416 120.200 0.210 0.000 2.085 36 E HA -0.179 4.181 4.350 0.017 0.000 0.194 36 E C 2.333 178.957 176.600 0.040 0.000 0.994 36 E CA 1.672 58.154 56.400 0.136 0.000 0.801 36 E CB -0.299 29.459 29.700 0.096 0.000 0.743 36 E HN 0.633 nan 8.360 nan 0.000 0.453 37 E N -0.618 119.594 120.200 0.019 0.000 2.085 37 E HA -0.218 4.143 4.350 0.017 0.000 0.194 37 E C 1.833 178.408 176.600 -0.042 0.000 0.994 37 E CA 1.331 57.723 56.400 -0.013 0.000 0.801 37 E CB -0.308 29.383 29.700 -0.014 0.000 0.743 37 E HN 0.341 nan 8.360 nan 0.000 0.453 38 A N 0.312 123.088 122.820 -0.073 0.000 2.067 38 A HA -0.126 4.204 4.320 0.017 0.000 0.219 38 A C 2.218 179.744 177.584 -0.097 0.000 1.158 38 A CA 1.965 53.937 52.037 -0.107 0.000 0.661 38 A CB -0.711 18.186 19.000 -0.171 0.000 0.801 38 A HN 0.324 nan 8.150 nan 0.000 0.452 39 K N 0.280 120.633 120.400 -0.080 0.000 2.021 39 K HA -0.015 4.315 4.320 0.017 0.000 0.205 39 K C 2.141 178.735 176.600 -0.010 0.000 1.047 39 K CA 1.257 57.524 56.287 -0.034 0.000 0.943 39 K CB -0.621 31.892 32.500 0.022 0.000 0.725 39 K HN 0.572 nan 8.250 nan 0.000 0.439 40 R N -0.391 120.105 120.500 -0.006 0.000 2.105 40 R HA -0.059 4.291 4.340 0.017 0.000 0.239 40 R C 2.724 179.016 176.300 -0.013 0.000 1.135 40 R CA 1.203 57.300 56.100 -0.003 0.000 0.967 40 R CB -0.487 29.810 30.300 -0.004 0.000 0.861 40 R HN 0.547 nan 8.270 nan 0.000 0.442 41 G N -0.315 108.467 108.800 -0.030 0.000 2.443 41 G HA2 -0.164 3.806 3.960 0.017 0.000 0.219 41 G HA3 -0.164 3.806 3.960 0.017 0.000 0.219 41 G C 1.391 176.278 174.900 -0.023 0.000 1.131 41 G CA 0.701 45.778 45.100 -0.038 0.000 0.775 41 G HN 0.447 nan 8.290 nan 0.000 0.547 42 G N -0.064 108.727 108.800 -0.015 0.000 2.394 42 G HA2 0.069 4.039 3.960 0.017 0.000 0.215 42 G HA3 0.069 4.039 3.960 0.017 0.000 0.215 42 G C 1.898 176.813 174.900 0.025 0.000 1.165 42 G CA 1.781 46.885 45.100 0.007 0.000 0.784 42 G HN 0.650 nan 8.290 nan 0.000 0.535 43 Q N 0.580 120.392 119.800 0.020 0.000 2.112 43 Q HA 0.061 4.411 4.340 0.017 0.000 0.206 43 Q C 2.849 178.868 176.000 0.032 0.000 0.987 43 Q CA 2.653 58.473 55.803 0.028 0.000 0.858 43 Q CB -1.072 27.680 28.738 0.023 0.000 0.905 43 Q HN 0.766 nan 8.270 nan 0.000 0.420 44 A N 0.389 123.220 122.820 0.019 0.000 1.883 44 A HA -0.069 4.261 4.320 0.017 0.000 0.217 44 A C 2.450 180.049 177.584 0.025 0.000 1.186 44 A CA 1.654 53.700 52.037 0.016 0.000 0.624 44 A CB -0.496 18.500 19.000 -0.006 0.000 0.822 44 A HN 0.625 nan 8.150 nan 0.000 0.444 45 L N -1.214 120.020 121.223 0.018 0.000 2.083 45 L HA -0.172 4.178 4.340 0.017 0.000 0.209 45 L C 2.817 179.758 176.870 0.119 0.000 1.083 45 L CA 1.640 56.503 54.840 0.039 0.000 0.752 45 L CB -0.437 41.673 42.059 0.084 0.000 0.899 45 L HN 0.478 nan 8.230 nan 0.000 0.433 46 R N 0.292 120.846 120.500 0.091 0.000 2.073 46 R HA -0.192 4.158 4.340 0.017 0.000 0.234 46 R C 1.842 178.192 176.300 0.082 0.000 1.134 46 R CA 2.093 58.245 56.100 0.086 0.000 0.952 46 R CB -0.241 30.099 30.300 0.066 0.000 0.850 46 R HN 0.343 nan 8.270 nan 0.000 0.433 47 D N 0.356 120.800 120.400 0.073 0.000 2.117 47 D HA -0.140 4.510 4.640 0.017 0.000 0.197 47 D C 1.642 177.995 176.300 0.089 0.000 0.987 47 D CA 1.522 55.562 54.000 0.067 0.000 0.829 47 D CB -0.259 40.574 40.800 0.054 0.000 0.961 47 D HN 0.406 nan 8.370 nan 0.000 0.460 48 A N 0.012 122.913 122.820 0.136 0.000 2.172 48 A HA 0.256 4.586 4.320 0.017 0.000 0.216 48 A C 1.853 179.550 177.584 0.188 0.000 1.154 48 A CA 1.450 53.614 52.037 0.212 0.000 0.701 48 A CB -0.424 18.795 19.000 0.365 0.000 0.789 48 A HN 0.308 nan 8.150 nan 0.000 0.465 49 G N -2.643 106.244 108.800 0.145 0.000 2.147 49 G HA2 -0.286 3.684 3.960 0.017 0.000 0.244 49 G HA3 -0.286 3.684 3.960 0.017 0.000 0.244 49 G C -0.062 174.837 174.900 -0.002 0.000 1.005 49 G CA 0.232 45.365 45.100 0.054 0.000 0.713 49 G HN 0.405 nan 8.290 nan 0.000 0.515 50 Y N 1.412 121.649 120.300 -0.104 0.000 2.480 50 Y HA 0.441 5.002 4.550 0.018 0.000 0.338 50 Y C 1.127 176.790 175.900 -0.394 0.000 1.220 50 Y CA 0.397 58.340 58.100 -0.262 0.000 1.430 50 Y CB 0.670 38.964 38.460 -0.276 0.000 1.311 50 Y HN 0.540 nan 8.280 nan 0.000 0.575 51 E N 2.282 122.201 120.200 -0.469 0.000 2.331 51 E HA 0.582 4.942 4.350 0.017 0.000 0.275 51 E C -1.838 174.397 176.600 -0.609 0.000 0.895 51 E CA -0.762 55.391 56.400 -0.412 0.000 0.753 51 E CB 1.746 31.372 29.700 -0.123 0.000 1.216 51 E HN 0.345 nan 8.360 nan 0.000 0.434 52 F N 0.594 120.557 119.950 0.021 0.000 2.613 52 F HA 0.401 4.937 4.527 0.015 0.000 0.342 52 F C 0.923 176.687 175.800 -0.060 0.000 1.066 52 F CA -0.730 57.270 58.000 -0.000 0.000 1.002 52 F CB 1.283 40.274 39.000 -0.014 0.000 1.319 52 F HN 0.418 nan 8.300 nan 0.000 0.495 53 D N -0.143 120.362 120.400 0.175 0.000 2.469 53 D HA 0.268 4.918 4.640 0.017 0.000 0.240 53 D C -0.285 176.007 176.300 -0.013 0.000 1.087 53 D CA 0.776 54.817 54.000 0.068 0.000 0.876 53 D CB 1.867 42.725 40.800 0.096 0.000 1.160 53 D HN 0.302 nan 8.370 nan 0.000 0.497 54 I N 0.202 120.759 120.570 -0.023 0.000 2.918 54 I HA 0.319 4.499 4.170 0.017 0.000 0.301 54 I C -1.771 174.205 176.117 -0.235 0.000 1.312 54 I CA -0.515 60.686 61.300 -0.165 0.000 1.007 54 I CB 2.271 40.156 38.000 -0.193 0.000 1.281 54 I HN -0.120 nan 8.210 nan 0.000 0.440 55 C N 4.503 123.567 119.300 -0.393 0.000 2.712 55 C HA 0.714 5.184 4.460 0.017 0.000 0.308 55 C C -0.949 173.728 174.990 -0.521 0.000 1.201 55 C CA -0.662 58.153 59.018 -0.339 0.000 1.554 55 C CB 1.389 28.993 27.740 -0.228 0.000 2.117 55 C HN 0.528 nan 8.230 nan 0.000 0.480 56 F N 0.539 120.479 119.950 -0.017 0.000 2.563 56 F HA 0.776 5.313 4.527 0.016 0.000 0.316 56 F C 0.482 176.262 175.800 -0.033 0.000 1.076 56 F CA -0.261 57.757 58.000 0.030 0.000 0.921 56 F CB 2.285 41.368 39.000 0.138 0.000 1.209 56 F HN 0.622 nan 8.300 nan 0.000 0.462 57 T N -0.174 114.452 114.554 0.119 0.000 2.711 57 T HA 0.500 4.860 4.350 0.017 0.000 0.302 57 T C -0.457 174.205 174.700 -0.063 0.000 1.373 57 T CA -0.334 61.761 62.100 -0.009 0.000 1.000 57 T CB 1.034 69.858 68.868 -0.073 0.000 1.483 57 T HN 0.769 nan 8.240 nan 0.000 0.499 58 S N 0.118 115.772 115.700 -0.077 0.000 2.481 58 S HA 0.462 4.942 4.470 0.017 0.000 0.267 58 S C 1.109 175.644 174.600 -0.108 0.000 1.174 58 S CA 0.365 58.512 58.200 -0.090 0.000 1.027 58 S CB 0.076 63.290 63.200 0.023 0.000 1.117 58 S HN 1.367 nan 8.310 nan 0.000 0.495 59 V N -2.150 117.692 119.914 -0.120 0.000 3.085 59 V HA 0.438 4.569 4.120 0.017 0.000 0.345 59 V C -0.298 175.677 176.094 -0.198 0.000 1.397 59 V CA -0.476 61.732 62.300 -0.153 0.000 1.165 59 V CB -1.160 30.575 31.823 -0.148 0.000 1.153 59 V HN 0.645 nan 8.190 nan 0.000 0.495 60 Q N 0.745 120.442 119.800 -0.172 0.000 2.307 60 Q HA 0.459 4.809 4.340 0.017 0.000 0.262 60 Q C 0.440 176.290 176.000 -0.251 0.000 0.961 60 Q CA -0.555 55.126 55.803 -0.204 0.000 0.882 60 Q CB 2.524 31.177 28.738 -0.142 0.000 1.264 60 Q HN 0.307 nan 8.270 nan 0.000 0.446 61 K N 1.916 122.133 120.400 -0.305 0.000 2.066 61 K HA -0.340 3.990 4.320 0.017 0.000 0.221 61 K C 1.882 178.271 176.600 -0.352 0.000 1.056 61 K CA 2.441 58.523 56.287 -0.343 0.000 0.950 61 K CB -0.191 32.124 32.500 -0.308 0.000 0.726 61 K HN 0.612 nan 8.250 nan 0.000 0.456 62 R N 0.533 120.826 120.500 -0.345 0.000 2.127 62 R HA -0.116 4.234 4.340 0.017 0.000 0.238 62 R C 2.170 178.218 176.300 -0.420 0.000 1.134 62 R CA 1.592 57.448 56.100 -0.407 0.000 0.975 62 R CB -0.396 29.555 30.300 -0.581 0.000 0.865 62 R HN 0.193 nan 8.270 nan 0.000 0.447 63 A N 1.549 124.132 122.820 -0.395 0.000 1.878 63 A HA 0.098 4.428 4.320 0.017 0.000 0.213 63 A C 2.249 179.646 177.584 -0.310 0.000 1.192 63 A CA 0.743 52.574 52.037 -0.344 0.000 0.619 63 A CB -0.243 18.523 19.000 -0.390 0.000 0.837 63 A HN 0.260 nan 8.150 nan 0.000 0.446 64 I N -0.802 119.542 120.570 -0.377 0.000 2.179 64 I HA -0.242 3.938 4.170 0.017 0.000 0.242 64 I C 2.699 178.392 176.117 -0.707 0.000 1.088 64 I CA 1.652 62.631 61.300 -0.536 0.000 1.357 64 I CB -0.337 37.276 38.000 -0.646 0.000 1.051 64 I HN 0.335 nan 8.210 nan 0.000 0.409 65 R N 0.570 120.694 120.500 -0.627 0.000 2.105 65 R HA -0.178 4.173 4.340 0.017 0.000 0.239 65 R C 2.230 178.391 176.300 -0.232 0.000 1.135 65 R CA 2.089 57.925 56.100 -0.440 0.000 0.967 65 R CB -0.259 29.888 30.300 -0.256 0.000 0.861 65 R HN 0.318 nan 8.270 nan 0.000 0.442 66 T N 1.495 115.910 114.554 -0.231 0.000 2.746 66 T HA -0.146 4.214 4.350 0.017 0.000 0.267 66 T C 1.716 176.347 174.700 -0.116 0.000 1.039 66 T CA 1.120 63.123 62.100 -0.162 0.000 1.142 66 T CB -0.155 68.632 68.868 -0.134 0.000 0.866 66 T HN 0.218 nan 8.240 nan 0.000 0.444 67 L N -0.619 120.524 121.223 -0.133 0.000 2.017 67 L HA -0.124 4.226 4.340 0.017 0.000 0.208 67 L C 2.438 179.376 176.870 0.113 0.000 1.073 67 L CA 1.682 56.492 54.840 -0.049 0.000 0.745 67 L CB -0.330 41.690 42.059 -0.065 0.000 0.894 67 L HN 0.374 nan 8.230 nan 0.000 0.432 68 W N 0.357 121.597 121.300 -0.100 0.000 2.333 68 W HA -0.169 4.501 4.660 0.016 0.000 0.316 68 W C 2.711 179.183 176.519 -0.080 0.000 1.215 68 W CA 1.584 58.882 57.345 -0.079 0.000 1.278 68 W CB -1.669 27.755 29.460 -0.059 0.000 1.154 68 W HN 0.144 nan 8.180 nan 0.000 0.486 69 T N 0.735 115.368 114.554 0.132 0.000 2.737 69 T HA -0.174 4.187 4.350 0.017 0.000 0.269 69 T C 1.972 176.669 174.700 -0.005 0.000 1.040 69 T CA 1.926 64.022 62.100 -0.007 0.000 1.142 69 T CB -0.676 68.058 68.868 -0.223 0.000 0.861 69 T HN -0.094 nan 8.240 nan 0.000 0.456 70 V N 1.276 121.188 119.914 -0.005 0.000 2.323 70 V HA -0.064 4.066 4.120 0.017 0.000 0.244 70 V C 2.497 178.607 176.094 0.027 0.000 1.041 70 V CA 1.309 63.610 62.300 0.001 0.000 1.025 70 V CB -0.651 31.159 31.823 -0.022 0.000 0.656 70 V HN 0.442 nan 8.190 nan 0.000 0.451 71 L N 0.155 121.392 121.223 0.024 0.000 2.043 71 L HA -0.234 4.116 4.340 0.017 0.000 0.212 71 L C 2.481 179.358 176.870 0.011 0.000 1.075 71 L CA 1.980 56.823 54.840 0.004 0.000 0.752 71 L CB -0.768 41.274 42.059 -0.028 0.000 0.891 71 L HN 0.415 nan 8.230 nan 0.000 0.432 72 D N 0.248 120.660 120.400 0.021 0.000 2.097 72 D HA -0.176 4.475 4.640 0.017 0.000 0.195 72 D C 2.155 178.477 176.300 0.038 0.000 0.989 72 D CA 1.578 55.592 54.000 0.024 0.000 0.827 72 D CB 0.171 40.990 40.800 0.032 0.000 0.966 72 D HN 0.247 nan 8.370 nan 0.000 0.456 73 A N 0.857 123.700 122.820 0.038 0.000 1.933 73 A HA -0.114 4.216 4.320 0.017 0.000 0.218 73 A C 2.340 179.957 177.584 0.056 0.000 1.175 73 A CA 1.632 53.695 52.037 0.043 0.000 0.628 73 A CB -0.832 18.188 19.000 0.034 0.000 0.814 73 A HN 0.540 nan 8.150 nan 0.000 0.444 74 I N -4.601 116.009 120.570 0.067 0.000 3.861 74 I HA 0.201 4.382 4.170 0.017 0.000 0.329 74 I C 0.171 176.338 176.117 0.084 0.000 1.321 74 I CA 0.441 61.792 61.300 0.085 0.000 1.126 74 I CB -0.132 37.943 38.000 0.125 0.000 1.018 74 I HN 0.142 nan 8.210 nan 0.000 0.407 75 D N 3.010 123.455 120.400 0.074 0.000 2.697 75 D HA -0.247 4.404 4.640 0.017 0.000 0.235 75 D C 0.031 176.410 176.300 0.131 0.000 1.167 75 D CA 1.008 55.067 54.000 0.099 0.000 0.656 75 D CB -0.900 39.967 40.800 0.112 0.000 1.025 75 D HN 0.782 nan 8.370 nan 0.000 0.419 76 Q N -0.205 119.603 119.800 0.012 0.000 2.366 76 Q HA 0.282 4.632 4.340 0.017 0.000 0.356 76 Q C 1.441 177.223 176.000 -0.364 0.000 0.866 76 Q CA -0.268 55.387 55.803 -0.247 0.000 1.109 76 Q CB 0.460 29.044 28.738 -0.256 0.000 1.361 76 Q HN 0.374 nan 8.270 nan 0.000 0.404 77 M N 0.042 119.568 119.600 -0.122 0.000 2.476 77 M HA -0.058 4.432 4.480 0.017 0.000 0.262 77 M C 1.417 177.669 176.300 -0.080 0.000 1.079 77 M CA 1.173 56.412 55.300 -0.102 0.000 1.104 77 M CB -0.066 32.506 32.600 -0.046 0.000 1.409 77 M HN 0.536 nan 8.290 nan 0.000 0.467 78 W N 0.499 121.786 121.300 -0.022 0.000 2.800 78 W HA 0.171 4.842 4.660 0.018 0.000 0.249 78 W C 0.137 176.648 176.519 -0.012 0.000 1.294 78 W CA -0.154 57.178 57.345 -0.023 0.000 1.402 78 W CB -1.058 28.393 29.460 -0.015 0.000 1.126 78 W HN 0.043 nan 8.180 nan 0.000 0.652 79 L N 2.854 123.718 121.223 -0.599 0.000 2.506 79 L HA 0.048 4.398 4.340 0.017 0.000 0.281 79 L C -1.669 175.092 176.870 -0.182 0.000 1.228 79 L CA -1.334 53.199 54.840 -0.512 0.000 0.850 79 L CB -0.320 41.413 42.059 -0.542 0.000 1.110 79 L HN -0.406 nan 8.230 nan 0.000 0.496 80 P HA 0.143 nan 4.420 nan 0.000 0.276 80 P C -1.102 176.103 177.300 -0.159 0.000 1.235 80 P CA -0.139 62.907 63.100 -0.089 0.000 0.772 80 P CB 0.985 32.642 31.700 -0.071 0.000 0.871 81 V N 4.373 124.215 119.914 -0.121 0.000 2.604 81 V HA 0.416 4.546 4.120 0.017 0.000 0.305 81 V C -0.138 175.884 176.094 -0.120 0.000 1.043 81 V CA -0.653 61.566 62.300 -0.134 0.000 0.888 81 V CB 2.362 34.168 31.823 -0.029 0.000 0.995 81 V HN 0.191 nan 8.190 nan 0.000 0.429 82 V N 5.274 125.081 119.914 -0.178 0.000 2.483 82 V HA 0.553 4.683 4.120 0.017 0.000 0.297 82 V C -0.156 175.973 176.094 0.058 0.000 1.027 82 V CA -0.782 61.495 62.300 -0.038 0.000 0.855 82 V CB 1.869 33.687 31.823 -0.009 0.000 0.995 82 V HN 0.865 nan 8.190 nan 0.000 0.424 83 R N 2.087 122.615 120.500 0.046 0.000 2.532 83 R HA 0.817 5.167 4.340 0.017 0.000 0.295 83 R C -0.403 175.871 176.300 -0.044 0.000 0.968 83 R CA -0.466 55.630 56.100 -0.007 0.000 0.916 83 R CB 2.040 32.324 30.300 -0.026 0.000 1.124 83 R HN 0.696 nan 8.270 nan 0.000 0.463 84 T N 1.557 116.006 114.554 -0.175 0.000 3.041 84 T HA 0.155 4.515 4.350 0.017 0.000 0.321 84 T C 0.269 174.782 174.700 -0.312 0.000 1.184 84 T CA -0.849 61.065 62.100 -0.309 0.000 1.050 84 T CB 0.667 69.035 68.868 -0.834 0.000 1.159 84 T HN 0.810 nan 8.240 nan 0.000 0.469 85 W N 5.086 126.277 121.300 -0.181 0.000 2.468 85 W HA 0.004 4.674 4.660 0.017 0.000 0.262 85 W C 0.942 177.342 176.519 -0.199 0.000 1.241 85 W CA 0.135 57.367 57.345 -0.188 0.000 1.232 85 W CB -0.575 28.859 29.460 -0.043 0.000 1.124 85 W HN 0.670 nan 8.180 nan 0.000 0.597 86 R N 0.866 120.660 120.500 -1.177 0.000 2.280 86 R HA 0.038 4.388 4.340 0.017 0.000 0.207 86 R C 1.877 177.866 176.300 -0.518 0.000 1.043 86 R CA 0.742 56.197 56.100 -1.075 0.000 1.006 86 R CB -0.205 29.456 30.300 -1.065 0.000 0.885 86 R HN 0.289 nan 8.270 nan 0.000 0.467 87 L N 0.203 121.176 121.223 -0.418 0.000 2.640 87 L HA 0.128 4.478 4.340 0.017 0.000 0.230 87 L C -0.051 176.799 176.870 -0.034 0.000 1.123 87 L CA -0.430 54.295 54.840 -0.192 0.000 0.900 87 L CB 0.010 41.960 42.059 -0.181 0.000 1.146 87 L HN 0.042 nan 8.230 nan 0.000 0.484 88 N N 1.006 119.619 118.700 -0.146 0.000 2.307 88 N HA -0.051 4.699 4.740 0.017 0.000 0.230 88 N C 0.338 175.689 175.510 -0.265 0.000 1.297 88 N CA 0.172 53.042 53.050 -0.299 0.000 0.884 88 N CB 0.359 38.492 38.487 -0.590 0.000 1.115 88 N HN 0.045 nan 8.380 nan 0.000 0.436 89 E N 0.321 120.127 120.200 -0.657 0.000 2.416 89 E HA 0.029 4.389 4.350 0.017 0.000 0.254 89 E C -0.280 176.428 176.600 0.179 0.000 1.241 89 E CA -0.324 55.921 56.400 -0.259 0.000 0.969 89 E CB 0.492 30.024 29.700 -0.280 0.000 0.999 89 E HN 0.488 nan 8.360 nan 0.000 0.481 90 R N 1.221 121.851 120.500 0.217 0.000 2.490 90 R HA 0.136 4.486 4.340 0.017 0.000 0.280 90 R C -0.506 175.937 176.300 0.240 0.000 1.077 90 R CA -0.263 55.965 56.100 0.214 0.000 1.065 90 R CB 0.346 30.679 30.300 0.055 0.000 1.003 90 R HN 0.702 nan 8.270 nan 0.000 0.470 91 H N 2.883 121.875 119.070 -0.131 0.000 2.944 91 H HA 0.005 4.572 4.556 0.017 0.000 0.278 91 H C -0.452 174.719 175.328 -0.262 0.000 1.083 91 H CA -0.334 55.462 56.048 -0.420 0.000 1.479 91 H CB 0.379 29.549 29.762 -0.986 0.000 1.486 91 H HN 0.674 nan 8.280 nan 0.000 0.493 92 Y N 4.622 124.949 120.300 0.045 0.000 2.473 92 Y HA 0.038 4.598 4.550 0.016 0.000 0.329 92 Y C 1.747 177.572 175.900 -0.125 0.000 1.207 92 Y CA 0.718 58.775 58.100 -0.072 0.000 1.266 92 Y CB -0.357 38.049 38.460 -0.090 0.000 1.091 92 Y HN 1.094 nan 8.280 nan 0.000 0.501 93 G N 0.593 109.463 108.800 0.116 0.000 2.632 93 G HA2 -0.418 3.552 3.960 0.017 0.000 0.322 93 G HA3 -0.418 3.552 3.960 0.017 0.000 0.322 93 G C 1.533 176.375 174.900 -0.097 0.000 1.326 93 G CA 0.241 45.268 45.100 -0.122 0.000 0.986 93 G HN 0.563 nan 8.290 nan 0.000 0.541 94 G N -0.481 108.241 108.800 -0.129 0.000 2.625 94 G HA2 0.221 4.192 3.960 0.017 0.000 0.214 94 G HA3 0.221 4.192 3.960 0.017 0.000 0.214 94 G C 1.668 176.591 174.900 0.038 0.000 1.132 94 G CA 1.087 46.197 45.100 0.016 0.000 0.782 94 G HN 0.613 nan 8.290 nan 0.000 0.538 95 L N 0.617 121.737 121.223 -0.171 0.000 2.492 95 L HA 0.077 4.427 4.340 0.017 0.000 0.223 95 L C 1.135 177.981 176.870 -0.040 0.000 1.132 95 L CA -0.074 54.592 54.840 -0.290 0.000 0.850 95 L CB -0.467 41.108 42.059 -0.808 0.000 0.966 95 L HN -0.036 nan 8.230 nan 0.000 0.454 96 T N 0.599 115.190 114.554 0.060 0.000 2.905 96 T HA 0.186 4.546 4.350 0.017 0.000 0.299 96 T C 1.279 176.111 174.700 0.221 0.000 1.024 96 T CA 1.059 63.236 62.100 0.128 0.000 1.151 96 T CB 0.796 69.653 68.868 -0.019 0.000 0.987 96 T HN 0.605 nan 8.240 nan 0.000 0.535 97 G N 2.411 111.275 108.800 0.106 0.000 2.320 97 G HA2 -0.241 3.729 3.960 0.017 0.000 0.242 97 G HA3 -0.241 3.729 3.960 0.017 0.000 0.242 97 G C 0.263 175.033 174.900 -0.217 0.000 1.033 97 G CA 0.002 44.937 45.100 -0.276 0.000 0.620 97 G HN 0.674 nan 8.290 nan 0.000 0.517 98 L N 0.853 122.111 121.223 0.059 0.000 2.476 98 L HA 0.278 4.628 4.340 0.017 0.000 0.264 98 L C 0.861 177.751 176.870 0.033 0.000 1.224 98 L CA -0.474 54.417 54.840 0.085 0.000 0.821 98 L CB 0.314 42.483 42.059 0.183 0.000 1.101 98 L HN 0.317 nan 8.230 nan 0.000 0.488 99 N N 0.906 119.596 118.700 -0.016 0.000 2.419 99 N HA 0.068 4.818 4.740 0.017 0.000 0.264 99 N C 0.517 175.978 175.510 -0.082 0.000 1.031 99 N CA -0.203 52.772 53.050 -0.126 0.000 0.951 99 N CB 1.321 39.745 38.487 -0.105 0.000 1.101 99 N HN 0.516 nan 8.380 nan 0.000 0.488 100 K N 2.510 122.682 120.400 -0.380 0.000 2.089 100 K HA -0.218 4.113 4.320 0.017 0.000 0.210 100 K C 1.670 178.250 176.600 -0.033 0.000 1.048 100 K CA 1.969 58.037 56.287 -0.366 0.000 0.926 100 K CB -0.027 32.112 32.500 -0.602 0.000 0.714 100 K HN 0.641 nan 8.250 nan 0.000 0.448 101 A N 1.709 124.496 122.820 -0.056 0.000 1.855 101 A HA -0.190 4.140 4.320 0.017 0.000 0.215 101 A C 1.918 179.533 177.584 0.051 0.000 1.191 101 A CA 1.429 53.467 52.037 0.002 0.000 0.613 101 A CB -0.387 18.599 19.000 -0.023 0.000 0.829 101 A HN 0.313 nan 8.150 nan 0.000 0.442 102 E N -0.573 119.654 120.200 0.045 0.000 2.153 102 E HA -0.130 4.230 4.350 0.017 0.000 0.194 102 E C 1.926 178.611 176.600 0.142 0.000 0.988 102 E CA 1.503 57.946 56.400 0.072 0.000 0.811 102 E CB -0.409 29.319 29.700 0.047 0.000 0.746 102 E HN 0.587 nan 8.360 nan 0.000 0.466 103 T N 0.863 115.531 114.554 0.190 0.000 2.821 103 T HA -0.095 4.265 4.350 0.017 0.000 0.267 103 T C 1.989 176.874 174.700 0.307 0.000 1.046 103 T CA 1.149 63.416 62.100 0.279 0.000 1.139 103 T CB -0.087 68.991 68.868 0.351 0.000 0.871 103 T HN 0.258 nan 8.240 nan 0.000 0.454 104 A N 1.082 124.044 122.820 0.236 0.000 1.970 104 A HA 0.419 4.749 4.320 0.017 0.000 0.216 104 A C 2.514 180.194 177.584 0.159 0.000 1.170 104 A CA 1.269 53.427 52.037 0.201 0.000 0.645 104 A CB -0.713 18.378 19.000 0.152 0.000 0.816 104 A HN 0.473 nan 8.150 nan 0.000 0.447 105 A N -0.377 122.522 122.820 0.132 0.000 2.067 105 A HA -0.014 4.316 4.320 0.017 0.000 0.217 105 A C 2.033 179.673 177.584 0.093 0.000 1.156 105 A CA 1.654 53.745 52.037 0.091 0.000 0.683 105 A CB -0.246 18.793 19.000 0.065 0.000 0.808 105 A HN 0.527 nan 8.150 nan 0.000 0.455 106 K N -1.517 118.974 120.400 0.151 0.000 2.168 106 K HA -0.038 4.292 4.320 0.017 0.000 0.201 106 K C 1.215 177.834 176.600 0.032 0.000 1.049 106 K CA 1.032 57.380 56.287 0.102 0.000 0.974 106 K CB -0.042 32.557 32.500 0.166 0.000 0.792 106 K HN 0.534 nan 8.250 nan 0.000 0.463 107 H N -0.901 118.232 119.070 0.105 0.000 2.586 107 H HA 0.316 4.883 4.556 0.017 0.000 0.273 107 H C -0.166 175.186 175.328 0.040 0.000 0.997 107 H CA 0.481 56.584 56.048 0.092 0.000 1.177 107 H CB 1.317 31.183 29.762 0.173 0.000 1.471 107 H HN 0.429 nan 8.280 nan 0.000 0.538 108 G N 1.061 109.955 108.800 0.156 0.000 3.190 108 G HA2 -0.209 3.761 3.960 0.017 0.000 0.686 108 G HA3 -0.209 3.761 3.960 0.017 0.000 0.686 108 G C 0.494 175.441 174.900 0.078 0.000 1.033 108 G CA -0.142 45.008 45.100 0.083 0.000 0.797 108 G HN 0.365 nan 8.290 nan 0.000 0.567 109 E N 1.111 121.351 120.200 0.067 0.000 2.136 109 E HA -0.284 4.077 4.350 0.017 0.000 0.202 109 E C 2.957 179.575 176.600 0.031 0.000 1.019 109 E CA 2.121 58.560 56.400 0.064 0.000 0.819 109 E CB -0.086 29.644 29.700 0.051 0.000 0.739 109 E HN 1.047 nan 8.360 nan 0.000 0.458 110 A N 1.272 124.091 122.820 -0.002 0.000 1.892 110 A HA -0.335 3.995 4.320 0.017 0.000 0.218 110 A C 2.193 179.711 177.584 -0.111 0.000 1.188 110 A CA 2.106 54.119 52.037 -0.040 0.000 0.631 110 A CB -0.637 18.336 19.000 -0.044 0.000 0.822 110 A HN 0.204 nan 8.150 nan 0.000 0.447 111 Q N -0.103 119.603 119.800 -0.156 0.000 2.050 111 Q HA -0.104 4.246 4.340 0.017 0.000 0.202 111 Q C 1.876 177.543 176.000 -0.555 0.000 0.980 111 Q CA 2.342 57.907 55.803 -0.398 0.000 0.840 111 Q CB -0.722 27.814 28.738 -0.337 0.000 0.898 111 Q HN 0.328 nan 8.270 nan 0.000 0.424 112 V N 1.030 120.871 119.914 -0.122 0.000 2.261 112 V HA -0.280 3.850 4.120 0.017 0.000 0.246 112 V C 2.690 178.891 176.094 0.178 0.000 1.047 112 V CA 2.750 65.177 62.300 0.213 0.000 1.015 112 V CB -1.481 30.538 31.823 0.327 0.000 0.642 112 V HN 0.617 nan 8.190 nan 0.000 0.446 113 K N -0.034 120.417 120.400 0.087 0.000 2.089 113 K HA -0.247 4.083 4.320 0.017 0.000 0.210 113 K C 1.901 178.543 176.600 0.069 0.000 1.048 113 K CA 2.331 58.673 56.287 0.092 0.000 0.926 113 K CB -0.994 31.534 32.500 0.046 0.000 0.714 113 K HN 0.543 nan 8.250 nan 0.000 0.448 114 I N -0.538 119.998 120.570 -0.057 0.000 2.045 114 I HA -0.217 3.963 4.170 0.017 0.000 0.233 114 I C 2.017 178.166 176.117 0.054 0.000 1.048 114 I CA 1.493 62.747 61.300 -0.077 0.000 1.313 114 I CB -0.505 37.352 38.000 -0.239 0.000 1.043 114 I HN 0.774 nan 8.210 nan 0.000 0.393 115 W N 2.602 123.898 121.300 -0.007 0.000 1.670 115 W HA 0.312 4.981 4.660 0.015 0.000 0.472 115 W C 0.891 177.404 176.519 -0.010 0.000 0.610 115 W CA -0.687 56.626 57.345 -0.052 0.000 2.501 115 W CB -1.277 28.119 29.460 -0.107 0.000 0.976 115 W HN 0.141 nan 8.180 nan 0.000 0.424 116 R N -0.946 119.743 120.500 0.315 0.000 2.700 116 R HA 0.110 4.460 4.340 0.017 0.000 0.151 116 R C 1.939 178.365 176.300 0.210 0.000 0.918 116 R CA 0.597 56.889 56.100 0.319 0.000 1.891 116 R CB 0.225 30.771 30.300 0.411 0.000 1.667 116 R HN 0.130 nan 8.270 nan 0.000 0.523 117 R N 1.061 121.657 120.500 0.160 0.000 2.535 117 R HA 0.257 4.608 4.340 0.017 0.000 0.323 117 R C 0.338 176.703 176.300 0.107 0.000 0.979 117 R CA 0.447 56.621 56.100 0.123 0.000 1.120 117 R CB 0.718 31.082 30.300 0.106 0.000 1.306 117 R HN 0.080 nan 8.270 nan 0.000 0.540 118 S N -1.369 114.391 115.700 0.100 0.000 2.610 118 S HA 0.305 4.785 4.470 0.017 0.000 0.273 118 S C 0.676 175.343 174.600 0.111 0.000 1.274 118 S CA -0.385 57.873 58.200 0.096 0.000 1.023 118 S CB 0.851 64.094 63.200 0.070 0.000 0.962 118 S HN 0.449 nan 8.310 nan 0.000 0.523 119 Y N 2.205 122.514 120.300 0.015 0.000 2.448 119 Y HA 0.158 4.718 4.550 0.016 0.000 0.289 119 Y C 0.769 176.670 175.900 0.002 0.000 1.114 119 Y CA 1.401 59.506 58.100 0.009 0.000 1.235 119 Y CB 0.308 38.773 38.460 0.008 0.000 1.045 119 Y HN 0.814 nan 8.280 nan 0.000 0.554 120 D N -1.482 118.956 120.400 0.064 0.000 2.582 120 D HA 0.168 4.818 4.640 0.017 0.000 0.246 120 D C -0.828 175.469 176.300 -0.006 0.000 1.334 120 D CA 0.080 54.077 54.000 -0.005 0.000 0.805 120 D CB -0.422 40.431 40.800 0.089 0.000 1.087 120 D HN -0.022 nan 8.370 nan 0.000 0.499 121 V N 2.177 122.096 119.914 0.007 0.000 2.334 121 V HA 0.356 4.486 4.120 0.017 0.000 0.267 121 V C -2.244 173.865 176.094 0.024 0.000 1.040 121 V CA -1.372 60.948 62.300 0.032 0.000 0.866 121 V CB 1.074 32.932 31.823 0.059 0.000 1.019 121 V HN -0.026 nan 8.190 nan 0.000 0.468 122 P HA 0.346 nan 4.420 nan 0.000 0.279 122 P C -2.549 174.738 177.300 -0.021 0.000 1.239 122 P CA -1.357 61.702 63.100 -0.069 0.000 0.789 122 P CB 0.364 32.010 31.700 -0.090 0.000 0.933 123 P HA 0.206 nan 4.420 nan 0.000 0.275 123 P C -2.308 174.818 177.300 -0.290 0.000 1.266 123 P CA -1.501 61.383 63.100 -0.360 0.000 0.793 123 P CB -1.014 30.293 31.700 -0.655 0.000 1.074 124 P HA 0.143 nan 4.420 nan 0.000 0.269 124 P C -2.563 174.618 177.300 -0.199 0.000 1.215 124 P CA -1.032 61.954 63.100 -0.190 0.000 0.780 124 P CB -0.829 30.770 31.700 -0.168 0.000 0.898 125 P HA 0.171 nan 4.420 nan 0.000 0.271 125 P C -0.054 177.175 177.300 -0.119 0.000 1.233 125 P CA 0.098 63.100 63.100 -0.163 0.000 0.789 125 P CB 0.298 31.922 31.700 -0.126 0.000 0.951 126 M N 1.905 121.431 119.600 -0.123 0.000 2.069 126 M HA 0.149 4.639 4.480 0.017 0.000 0.349 126 M C -0.122 176.183 176.300 0.008 0.000 1.194 126 M CA -0.345 54.941 55.300 -0.024 0.000 1.081 126 M CB 0.288 32.891 32.600 0.004 0.000 1.500 126 M HN 0.190 nan 8.290 nan 0.000 0.438 127 E N 5.202 125.412 120.200 0.018 0.000 2.373 127 E HA 0.177 4.538 4.350 0.017 0.000 0.263 127 E C -2.021 174.422 176.600 -0.263 0.000 1.073 127 E CA -1.889 54.450 56.400 -0.101 0.000 0.894 127 E CB 0.380 30.045 29.700 -0.059 0.000 1.008 127 E HN 0.487 nan 8.360 nan 0.000 0.420 128 P HA -0.160 nan 4.420 nan 0.000 0.222 128 P C 0.515 177.592 177.300 -0.372 0.000 1.142 128 P CA 1.279 63.718 63.100 -1.102 0.000 0.788 128 P CB 0.229 31.506 31.700 -0.706 0.000 0.767 129 D N -3.996 116.319 120.400 -0.143 0.000 2.360 129 D HA -0.073 4.577 4.640 0.017 0.000 0.210 129 D C 0.705 177.040 176.300 0.058 0.000 1.047 129 D CA -0.053 53.934 54.000 -0.021 0.000 0.854 129 D CB -0.820 39.957 40.800 -0.038 0.000 0.936 129 D HN 0.214 nan 8.370 nan 0.000 0.514 130 H N 2.511 121.604 119.070 0.039 0.000 3.064 130 H HA 0.001 4.567 4.556 0.017 0.000 0.329 130 H C -1.480 173.926 175.328 0.130 0.000 1.020 130 H CA -0.576 55.539 56.048 0.112 0.000 1.402 130 H CB 1.489 31.356 29.762 0.175 0.000 1.379 130 H HN -0.165 nan 8.280 nan 0.000 0.594 131 P HA -0.140 nan 4.420 nan 0.000 0.221 131 P C 0.127 177.327 177.300 -0.167 0.000 1.141 131 P CA 1.400 64.457 63.100 -0.073 0.000 0.794 131 P CB -0.018 31.578 31.700 -0.174 0.000 0.764 132 F N -4.902 115.365 119.950 0.529 0.000 2.735 132 F HA 0.240 4.777 4.527 0.018 0.000 0.308 132 F C 1.635 177.588 175.800 0.256 0.000 1.112 132 F CA -0.671 57.532 58.000 0.338 0.000 1.235 132 F CB -0.330 38.850 39.000 0.299 0.000 1.027 132 F HN -0.180 nan 8.300 nan 0.000 0.528 133 Y N 1.461 121.923 120.300 0.270 0.000 2.114 133 Y HA -0.277 4.283 4.550 0.017 0.000 0.284 133 Y C 2.589 178.574 175.900 0.142 0.000 1.143 133 Y CA 2.077 60.282 58.100 0.175 0.000 1.135 133 Y CB -0.513 38.031 38.460 0.140 0.000 0.980 133 Y HN 0.097 nan 8.280 nan 0.000 0.499 134 S N -0.063 115.582 115.700 -0.093 0.000 2.414 134 S HA -0.181 4.299 4.470 0.017 0.000 0.227 134 S C 2.046 176.611 174.600 -0.059 0.000 1.022 134 S CA 0.882 58.960 58.200 -0.203 0.000 0.958 134 S CB -0.911 62.270 63.200 -0.030 0.000 0.797 134 S HN 0.668 nan 8.310 nan 0.000 0.493 135 N N 1.832 120.570 118.700 0.065 0.000 2.137 135 N HA -0.111 4.639 4.740 0.017 0.000 0.190 135 N C 1.512 177.124 175.510 0.170 0.000 1.017 135 N CA 1.975 55.119 53.050 0.157 0.000 0.859 135 N CB -0.260 38.420 38.487 0.322 0.000 1.002 135 N HN 0.632 nan 8.380 nan 0.000 0.428 136 I N -0.538 120.129 120.570 0.161 0.000 3.565 136 I HA 0.070 4.250 4.170 0.017 0.000 0.287 136 I C 2.652 178.865 176.117 0.159 0.000 1.193 136 I CA 0.620 62.043 61.300 0.204 0.000 1.402 136 I CB -0.405 37.711 38.000 0.193 0.000 1.284 136 I HN 0.058 nan 8.210 nan 0.000 0.454 137 S N 1.257 116.922 115.700 -0.058 0.000 2.383 137 S HA -0.031 4.450 4.470 0.017 0.000 0.227 137 S C 1.333 175.867 174.600 -0.109 0.000 1.026 137 S CA 1.263 59.366 58.200 -0.161 0.000 0.981 137 S CB -0.025 62.832 63.200 -0.571 0.000 0.818 137 S HN 0.044 nan 8.310 nan 0.000 0.472 138 K N 2.567 122.882 120.400 -0.141 0.000 2.526 138 K HA 0.367 4.697 4.320 0.017 0.000 0.214 138 K C -1.507 175.083 176.600 -0.016 0.000 1.088 138 K CA -0.312 55.931 56.287 -0.074 0.000 1.058 138 K CB 0.143 32.581 32.500 -0.103 0.000 1.653 138 K HN 0.369 nan 8.250 nan 0.000 0.521 139 D N 1.174 121.588 120.400 0.024 0.000 2.788 139 D HA 0.213 4.863 4.640 0.017 0.000 0.247 139 D C 0.784 177.020 176.300 -0.107 0.000 1.236 139 D CA -0.356 53.624 54.000 -0.034 0.000 0.898 139 D CB 1.201 41.987 40.800 -0.023 0.000 1.401 139 D HN 0.085 nan 8.370 nan 0.000 0.549 140 R N 2.295 122.727 120.500 -0.114 0.000 2.159 140 R HA -0.240 4.110 4.340 0.017 0.000 0.252 140 R C 1.955 178.128 176.300 -0.213 0.000 1.144 140 R CA 1.451 57.477 56.100 -0.122 0.000 0.961 140 R CB -0.197 30.041 30.300 -0.103 0.000 0.877 140 R HN 0.491 nan 8.270 nan 0.000 0.444 141 R N -0.116 120.154 120.500 -0.384 0.000 2.227 141 R HA -0.220 4.131 4.340 0.017 0.000 0.259 141 R C 0.861 176.810 176.300 -0.585 0.000 1.139 141 R CA 2.138 57.854 56.100 -0.639 0.000 0.969 141 R CB -0.432 29.125 30.300 -1.237 0.000 0.903 141 R HN 0.396 nan 8.270 nan 0.000 0.452 142 Y N -1.425 118.819 120.300 -0.094 0.000 2.774 142 Y HA 0.405 4.965 4.550 0.016 0.000 0.305 142 Y C 1.123 176.954 175.900 -0.114 0.000 1.067 142 Y CA -0.228 57.786 58.100 -0.143 0.000 1.304 142 Y CB 0.068 38.452 38.460 -0.128 0.000 1.209 142 Y HN 0.041 nan 8.280 nan 0.000 0.543 143 A N -0.399 122.414 122.820 -0.012 0.000 2.066 143 A HA -0.069 4.261 4.320 0.017 0.000 0.218 143 A C 1.367 178.947 177.584 -0.007 0.000 1.157 143 A CA 1.268 53.300 52.037 -0.009 0.000 0.670 143 A CB -0.113 18.872 19.000 -0.025 0.000 0.804 143 A HN 0.338 nan 8.150 nan 0.000 0.453 144 D N -0.075 120.320 120.400 -0.009 0.000 2.358 144 D HA 0.203 4.853 4.640 0.017 0.000 0.224 144 D C -0.064 176.225 176.300 -0.019 0.000 1.123 144 D CA 0.129 54.131 54.000 0.002 0.000 0.833 144 D CB 0.213 41.031 40.800 0.030 0.000 0.946 144 D HN 0.344 nan 8.370 nan 0.000 0.505 145 L N 1.485 122.666 121.223 -0.070 0.000 2.307 145 L HA 0.214 4.564 4.340 0.017 0.000 0.282 145 L C 1.304 178.124 176.870 -0.084 0.000 1.051 145 L CA -0.590 54.163 54.840 -0.145 0.000 0.804 145 L CB 1.447 43.306 42.059 -0.333 0.000 1.197 145 L HN -0.064 nan 8.230 nan 0.000 0.431 146 T N -1.180 113.338 114.554 -0.060 0.000 2.795 146 T HA 0.093 4.453 4.350 0.017 0.000 0.314 146 T C 1.393 176.064 174.700 -0.048 0.000 1.069 146 T CA 0.274 62.355 62.100 -0.031 0.000 1.071 146 T CB 0.949 69.815 68.868 -0.003 0.000 0.988 146 T HN 0.767 nan 8.240 nan 0.000 0.543 147 E N 0.708 120.891 120.200 -0.029 0.000 2.097 147 E HA -0.216 4.144 4.350 0.017 0.000 0.196 147 E C 1.675 178.246 176.600 -0.048 0.000 1.000 147 E CA 2.103 58.484 56.400 -0.031 0.000 0.804 147 E CB -1.213 28.477 29.700 -0.016 0.000 0.740 147 E HN 0.928 nan 8.360 nan 0.000 0.454 148 D N -0.251 120.126 120.400 -0.040 0.000 2.083 148 D HA -0.156 4.495 4.640 0.017 0.000 0.199 148 D C 2.232 178.490 176.300 -0.071 0.000 0.980 148 D CA 1.542 55.515 54.000 -0.044 0.000 0.851 148 D CB -0.461 40.330 40.800 -0.015 0.000 0.997 148 D HN 0.516 nan 8.370 nan 0.000 0.449 149 Q N -0.787 118.982 119.800 -0.052 0.000 2.231 149 Q HA -0.218 4.132 4.340 0.017 0.000 0.217 149 Q C 0.530 176.401 176.000 -0.215 0.000 1.013 149 Q CA 0.556 56.308 55.803 -0.085 0.000 0.917 149 Q CB -0.383 28.271 28.738 -0.140 0.000 0.968 149 Q HN 0.305 nan 8.270 nan 0.000 0.414 150 L N 2.247 123.328 121.223 -0.237 0.000 2.485 150 L HA 0.166 4.516 4.340 0.017 0.000 0.279 150 L C -2.250 174.443 176.870 -0.294 0.000 1.124 150 L CA -1.389 53.285 54.840 -0.276 0.000 0.888 150 L CB 0.090 42.040 42.059 -0.181 0.000 1.217 150 L HN -0.043 nan 8.230 nan 0.000 0.464 151 P HA 0.198 nan 4.420 nan 0.000 0.274 151 P C 0.133 177.010 177.300 -0.706 0.000 1.237 151 P CA -0.247 62.533 63.100 -0.533 0.000 0.793 151 P CB 0.762 32.076 31.700 -0.643 0.000 0.977 152 S N -0.661 114.641 115.700 -0.663 0.000 2.512 152 S HA 0.256 4.737 4.470 0.017 0.000 0.216 152 S C 0.375 174.455 174.600 -0.868 0.000 1.006 152 S CA 0.061 57.899 58.200 -0.604 0.000 0.915 152 S CB -0.876 62.147 63.200 -0.294 0.000 0.824 152 S HN 0.729 nan 8.310 nan 0.000 0.497 153 C N -0.686 118.075 119.300 -0.899 0.000 3.068 153 C HA 0.759 5.229 4.460 0.017 0.000 0.344 153 C C -1.784 172.928 174.990 -0.462 0.000 1.223 153 C CA -1.021 57.606 59.018 -0.651 0.000 1.153 153 C CB 0.586 28.089 27.740 -0.395 0.000 1.396 153 C HN 0.430 nan 8.230 nan 0.000 0.485 154 E N 0.883 120.875 120.200 -0.346 0.000 2.331 154 E HA 0.661 5.022 4.350 0.017 0.000 0.275 154 E C -0.797 175.657 176.600 -0.243 0.000 0.895 154 E CA -0.272 55.977 56.400 -0.252 0.000 0.753 154 E CB 2.602 32.193 29.700 -0.182 0.000 1.216 154 E HN 0.981 nan 8.360 nan 0.000 0.434 155 S N 1.691 117.270 115.700 -0.201 0.000 2.617 155 S HA 0.311 4.791 4.470 0.017 0.000 0.283 155 S C 1.040 175.502 174.600 -0.230 0.000 1.189 155 S CA -0.803 57.274 58.200 -0.205 0.000 1.036 155 S CB 1.244 64.340 63.200 -0.175 0.000 1.014 155 S HN 0.694 nan 8.310 nan 0.000 0.522 156 L N 1.104 122.177 121.223 -0.250 0.000 2.089 156 L HA -0.197 4.153 4.340 0.017 0.000 0.213 156 L C 2.699 179.335 176.870 -0.391 0.000 1.079 156 L CA 1.832 56.517 54.840 -0.258 0.000 0.758 156 L CB -0.336 41.593 42.059 -0.217 0.000 0.891 156 L HN 0.969 nan 8.230 nan 0.000 0.433 157 K N -0.370 119.649 120.400 -0.634 0.000 2.057 157 K HA -0.219 4.111 4.320 0.017 0.000 0.207 157 K C 1.680 178.138 176.600 -0.236 0.000 1.049 157 K CA 1.866 57.793 56.287 -0.600 0.000 0.931 157 K CB -0.081 32.084 32.500 -0.558 0.000 0.714 157 K HN 0.384 nan 8.250 nan 0.000 0.440 158 D N 0.072 120.360 120.400 -0.186 0.000 2.104 158 D HA -0.143 4.507 4.640 0.017 0.000 0.194 158 D C 1.842 178.111 176.300 -0.052 0.000 0.994 158 D CA 1.683 55.624 54.000 -0.098 0.000 0.830 158 D CB -0.452 40.283 40.800 -0.108 0.000 0.959 158 D HN 0.294 nan 8.370 nan 0.000 0.452 159 T N 1.695 116.211 114.554 -0.063 0.000 2.635 159 T HA -0.144 4.216 4.350 0.017 0.000 0.267 159 T C 2.268 176.957 174.700 -0.019 0.000 1.040 159 T CA 0.821 62.917 62.100 -0.007 0.000 1.156 159 T CB -0.332 68.530 68.868 -0.010 0.000 0.863 159 T HN 0.171 nan 8.240 nan 0.000 0.430 160 I N 1.303 121.843 120.570 -0.050 0.000 2.286 160 I HA -0.190 3.990 4.170 0.017 0.000 0.248 160 I C 2.941 179.047 176.117 -0.018 0.000 1.115 160 I CA 1.052 62.332 61.300 -0.033 0.000 1.392 160 I CB -0.553 37.439 38.000 -0.014 0.000 1.065 160 I HN 0.208 nan 8.210 nan 0.000 0.418 161 A N 1.822 124.635 122.820 -0.012 0.000 1.940 161 A HA -0.233 4.097 4.320 0.017 0.000 0.219 161 A C 2.171 179.765 177.584 0.017 0.000 1.176 161 A CA 2.198 54.241 52.037 0.010 0.000 0.631 161 A CB -0.492 18.515 19.000 0.012 0.000 0.814 161 A HN 0.544 nan 8.150 nan 0.000 0.446 162 R N -0.826 119.682 120.500 0.014 0.000 2.334 162 R HA 0.561 4.911 4.340 0.017 0.000 0.216 162 R C 1.469 177.703 176.300 -0.110 0.000 0.905 162 R CA 1.066 57.163 56.100 -0.005 0.000 1.064 162 R CB -0.742 29.609 30.300 0.085 0.000 1.046 162 R HN 0.256 nan 8.270 nan 0.000 0.508 163 A N 1.542 124.319 122.820 -0.072 0.000 1.859 163 A HA 0.202 4.532 4.320 0.017 0.000 0.212 163 A C 2.005 179.592 177.584 0.005 0.000 1.238 163 A CA 0.574 52.565 52.037 -0.077 0.000 0.613 163 A CB -0.581 18.381 19.000 -0.063 0.000 0.904 163 A HN 0.199 nan 8.150 nan 0.000 0.457 164 L N -0.096 121.120 121.223 -0.012 0.000 2.064 164 L HA -0.202 4.148 4.340 0.017 0.000 0.216 164 L C -0.523 176.385 176.870 0.064 0.000 1.077 164 L CA 1.928 56.772 54.840 0.007 0.000 0.766 164 L CB -1.800 40.213 42.059 -0.076 0.000 0.890 164 L HN 0.248 nan 8.230 nan 0.000 0.435 165 P HA -0.238 nan 4.420 nan 0.000 0.216 165 P C 1.520 178.836 177.300 0.027 0.000 1.150 165 P CA 1.564 64.682 63.100 0.030 0.000 0.843 165 P CB -0.042 31.681 31.700 0.038 0.000 0.787 166 F N -0.952 118.943 119.950 -0.091 0.000 2.098 166 F HA -0.107 4.430 4.527 0.016 0.000 0.294 166 F C 2.332 178.053 175.800 -0.131 0.000 1.107 166 F CA 1.129 59.053 58.000 -0.127 0.000 1.234 166 F CB -0.885 38.007 39.000 -0.180 0.000 1.002 166 F HN -0.028 nan 8.300 nan 0.000 0.472 167 W N 2.052 123.265 121.300 -0.146 0.000 2.318 167 W HA -0.296 4.375 4.660 0.018 0.000 0.313 167 W C 1.757 178.082 176.519 -0.323 0.000 1.221 167 W CA 2.083 59.268 57.345 -0.267 0.000 1.266 167 W CB -0.936 28.404 29.460 -0.201 0.000 1.150 167 W HN 0.081 nan 8.180 nan 0.000 0.496 168 N N 0.688 119.277 118.700 -0.185 0.000 2.058 168 N HA -0.187 4.564 4.740 0.017 0.000 0.191 168 N C 1.596 176.909 175.510 -0.328 0.000 1.037 168 N CA 2.239 55.125 53.050 -0.274 0.000 0.848 168 N CB -0.750 37.690 38.487 -0.078 0.000 1.021 168 N HN 0.441 nan 8.380 nan 0.000 0.422 169 E N 0.112 120.139 120.200 -0.288 0.000 2.170 169 E HA -0.036 4.324 4.350 0.017 0.000 0.191 169 E C 1.227 177.593 176.600 -0.391 0.000 0.981 169 E CA 0.643 56.877 56.400 -0.276 0.000 0.830 169 E CB 0.242 29.830 29.700 -0.187 0.000 0.775 169 E HN 0.296 nan 8.360 nan 0.000 0.470 170 E N -0.072 119.741 120.200 -0.645 0.000 2.290 170 E HA 0.110 4.470 4.350 0.017 0.000 0.199 170 E C 2.084 178.257 176.600 -0.713 0.000 0.912 170 E CA 0.300 56.250 56.400 -0.751 0.000 0.924 170 E CB 0.336 29.186 29.700 -1.417 0.000 0.901 170 E HN 0.231 nan 8.360 nan 0.000 0.487 171 I N 0.642 120.659 120.570 -0.921 0.000 2.385 171 I HA -0.112 4.068 4.170 0.017 0.000 0.244 171 I C 2.346 177.998 176.117 -0.775 0.000 1.089 171 I CA 0.369 61.127 61.300 -0.903 0.000 1.410 171 I CB -0.250 37.166 38.000 -0.975 0.000 1.117 171 I HN -0.141 nan 8.210 nan 0.000 0.429 172 V N 2.053 121.365 119.914 -1.002 0.000 2.278 172 V HA -0.218 3.912 4.120 0.017 0.000 0.251 172 V C -0.247 175.562 176.094 -0.476 0.000 1.062 172 V CA 2.458 64.266 62.300 -0.819 0.000 1.038 172 V CB -1.988 29.396 31.823 -0.731 0.000 0.646 172 V HN 0.284 nan 8.190 nan 0.000 0.447 173 P HA -0.186 nan 4.420 nan 0.000 0.215 173 P C 1.844 179.023 177.300 -0.202 0.000 1.157 173 P CA 1.405 64.362 63.100 -0.238 0.000 0.874 173 P CB -0.116 31.463 31.700 -0.200 0.000 0.790 174 Q N -0.848 118.837 119.800 -0.191 0.000 2.084 174 Q HA -0.110 4.240 4.340 0.017 0.000 0.202 174 Q C 2.292 178.187 176.000 -0.175 0.000 0.978 174 Q CA 1.288 57.026 55.803 -0.108 0.000 0.844 174 Q CB -0.857 27.891 28.738 0.016 0.000 0.898 174 Q HN 0.382 nan 8.270 nan 0.000 0.426 175 I N 0.705 121.095 120.570 -0.299 0.000 2.202 175 I HA -0.263 3.918 4.170 0.017 0.000 0.242 175 I C 2.158 177.859 176.117 -0.693 0.000 1.091 175 I CA 1.149 62.172 61.300 -0.462 0.000 1.368 175 I CB -0.248 37.442 38.000 -0.517 0.000 1.058 175 I HN 0.128 nan 8.210 nan 0.000 0.410 176 K N 0.462 120.573 120.400 -0.481 0.000 2.360 176 K HA -0.184 4.147 4.320 0.017 0.000 0.201 176 K C 1.654 178.186 176.600 -0.114 0.000 1.046 176 K CA 0.857 56.969 56.287 -0.291 0.000 0.945 176 K CB -0.089 32.328 32.500 -0.138 0.000 0.750 176 K HN 0.313 nan 8.250 nan 0.000 0.464 177 E N 0.022 120.146 120.200 -0.126 0.000 2.476 177 E HA -0.011 4.350 4.350 0.017 0.000 0.191 177 E C 0.293 176.898 176.600 0.008 0.000 1.064 177 E CA 0.106 56.486 56.400 -0.034 0.000 0.866 177 E CB 0.181 29.859 29.700 -0.036 0.000 0.952 177 E HN 0.401 nan 8.360 nan 0.000 0.492 178 G N 2.110 110.906 108.800 -0.007 0.000 2.160 178 G HA2 -0.308 3.662 3.960 0.017 0.000 0.251 178 G HA3 -0.308 3.662 3.960 0.017 0.000 0.251 178 G C -0.122 174.821 174.900 0.072 0.000 1.008 178 G CA 0.398 45.566 45.100 0.113 0.000 0.724 178 G HN 0.198 nan 8.290 nan 0.000 0.514 179 K N 0.109 120.516 120.400 0.013 0.000 2.227 179 K HA 0.450 4.780 4.320 0.017 0.000 0.280 179 K C 0.452 177.105 176.600 0.089 0.000 1.041 179 K CA -0.825 55.494 56.287 0.054 0.000 0.905 179 K CB 0.858 33.382 32.500 0.040 0.000 1.068 179 K HN 0.133 nan 8.250 nan 0.000 0.470 180 R N 1.765 122.352 120.500 0.144 0.000 2.345 180 R HA 0.088 4.438 4.340 0.017 0.000 0.331 180 R C -0.312 176.190 176.300 0.337 0.000 1.067 180 R CA -0.132 56.112 56.100 0.239 0.000 0.962 180 R CB 0.113 30.535 30.300 0.203 0.000 0.987 180 R HN 0.276 nan 8.270 nan 0.000 0.451 181 V N 4.457 124.550 119.914 0.298 0.000 2.644 181 V HA 0.368 4.498 4.120 0.017 0.000 0.295 181 V C -0.388 175.799 176.094 0.156 0.000 1.053 181 V CA -0.811 61.638 62.300 0.249 0.000 0.987 181 V CB 1.479 33.451 31.823 0.248 0.000 1.006 181 V HN 0.469 nan 8.190 nan 0.000 0.472 182 L N 5.573 126.755 121.223 -0.067 0.000 2.404 182 L HA 0.638 4.988 4.340 0.017 0.000 0.272 182 L C -0.864 175.958 176.870 -0.081 0.000 0.980 182 L CA 0.094 54.718 54.840 -0.360 0.000 0.836 182 L CB 1.354 42.771 42.059 -1.071 0.000 1.238 182 L HN 0.546 nan 8.230 nan 0.000 0.408 183 I N 5.015 125.587 120.570 0.004 0.000 2.362 183 I HA 0.677 4.858 4.170 0.017 0.000 0.289 183 I C -0.056 176.054 176.117 -0.011 0.000 0.994 183 I CA -0.669 60.679 61.300 0.080 0.000 1.158 183 I CB 1.892 39.977 38.000 0.141 0.000 1.315 183 I HN 0.798 nan 8.210 nan 0.000 0.451 184 A N 5.577 128.377 122.820 -0.034 0.000 2.293 184 A HA 0.890 5.220 4.320 0.017 0.000 0.312 184 A C -0.186 177.334 177.584 -0.107 0.000 1.309 184 A CA -0.166 51.818 52.037 -0.088 0.000 0.839 184 A CB 0.783 19.714 19.000 -0.114 0.000 1.155 184 A HN 0.865 nan 8.150 nan 0.000 0.501 185 A N 2.326 125.068 122.820 -0.131 0.000 4.015 185 A HA 0.878 5.208 4.320 0.017 0.000 0.233 185 A C -0.413 176.966 177.584 -0.343 0.000 0.909 185 A CA -0.524 51.400 52.037 -0.188 0.000 0.683 185 A CB 0.626 19.613 19.000 -0.022 0.000 1.540 185 A HN 0.795 nan 8.150 nan 0.000 0.809 186 H N -1.349 117.729 119.070 0.014 0.000 2.676 186 H HA 0.434 5.000 4.556 0.017 0.000 0.352 186 H C 1.446 176.730 175.328 -0.072 0.000 1.193 186 H CA -0.105 55.925 56.048 -0.030 0.000 1.243 186 H CB 1.325 31.142 29.762 0.091 0.000 1.751 186 H HN 0.788 nan 8.280 nan 0.000 0.567 187 G N 0.593 109.408 108.800 0.025 0.000 2.480 187 G HA2 -0.292 3.678 3.960 0.017 0.000 0.216 187 G HA3 -0.292 3.678 3.960 0.017 0.000 0.216 187 G C 1.232 176.170 174.900 0.065 0.000 1.200 187 G CA 0.590 45.700 45.100 0.017 0.000 0.782 187 G HN 0.528 nan 8.290 nan 0.000 0.554 188 N N 0.973 119.735 118.700 0.103 0.000 2.188 188 N HA -0.108 4.642 4.740 0.017 0.000 0.184 188 N C 2.653 178.197 175.510 0.058 0.000 1.018 188 N CA 1.604 54.702 53.050 0.081 0.000 0.858 188 N CB -0.326 38.216 38.487 0.091 0.000 0.989 188 N HN 0.470 nan 8.380 nan 0.000 0.426 189 S N 0.801 116.548 115.700 0.078 0.000 2.387 189 S HA 0.059 4.539 4.470 0.017 0.000 0.226 189 S C 2.101 176.706 174.600 0.007 0.000 1.026 189 S CA 0.384 58.608 58.200 0.040 0.000 0.972 189 S CB -0.552 62.684 63.200 0.061 0.000 0.814 189 S HN 0.186 nan 8.310 nan 0.000 0.477 190 L N 0.826 122.060 121.223 0.019 0.000 2.217 190 L HA 0.067 4.417 4.340 0.017 0.000 0.211 190 L C 3.026 179.888 176.870 -0.014 0.000 1.107 190 L CA 0.736 55.573 54.840 -0.006 0.000 0.783 190 L CB -0.395 41.668 42.059 0.006 0.000 0.919 190 L HN 0.291 nan 8.230 nan 0.000 0.442 191 R N 0.059 120.565 120.500 0.011 0.000 2.096 191 R HA -0.106 4.244 4.340 0.017 0.000 0.235 191 R C 2.311 178.609 176.300 -0.005 0.000 1.127 191 R CA 1.340 57.453 56.100 0.022 0.000 0.968 191 R CB -0.666 29.664 30.300 0.050 0.000 0.861 191 R HN 0.405 nan 8.270 nan 0.000 0.440 192 G N 1.296 110.081 108.800 -0.026 0.000 2.422 192 G HA2 -0.203 3.767 3.960 0.017 0.000 0.218 192 G HA3 -0.203 3.767 3.960 0.017 0.000 0.218 192 G C 1.494 176.305 174.900 -0.150 0.000 1.146 192 G CA 0.428 45.496 45.100 -0.053 0.000 0.769 192 G HN 0.171 nan 8.290 nan 0.000 0.547 193 I N 0.234 120.663 120.570 -0.234 0.000 2.233 193 I HA -0.115 4.065 4.170 0.017 0.000 0.243 193 I C 2.758 178.652 176.117 -0.372 0.000 1.093 193 I CA 0.378 61.391 61.300 -0.479 0.000 1.380 193 I CB -0.360 37.331 38.000 -0.516 0.000 1.067 193 I HN 0.007 nan 8.210 nan 0.000 0.413 194 V N 1.336 121.131 119.914 -0.198 0.000 2.287 194 V HA -0.348 3.782 4.120 0.017 0.000 0.248 194 V C 2.574 178.610 176.094 -0.096 0.000 1.053 194 V CA 2.181 64.412 62.300 -0.115 0.000 1.027 194 V CB -0.771 31.075 31.823 0.039 0.000 0.646 194 V HN 0.429 nan 8.190 nan 0.000 0.447 195 K N -0.359 120.010 120.400 -0.052 0.000 2.032 195 K HA -0.305 4.026 4.320 0.017 0.000 0.209 195 K C 2.265 178.828 176.600 -0.061 0.000 1.048 195 K CA 2.330 58.601 56.287 -0.027 0.000 0.927 195 K CB -0.350 32.166 32.500 0.027 0.000 0.712 195 K HN 0.669 nan 8.250 nan 0.000 0.441 196 H N 0.351 119.316 119.070 -0.175 0.000 2.353 196 H HA -0.063 4.503 4.556 0.017 0.000 0.300 196 H C 1.898 177.120 175.328 -0.178 0.000 1.090 196 H CA 1.939 57.877 56.048 -0.184 0.000 1.327 196 H CB -0.083 29.500 29.762 -0.298 0.000 1.383 196 H HN 0.156 nan 8.280 nan 0.000 0.508 197 L N 0.059 121.110 121.223 -0.288 0.000 1.988 197 L HA -0.126 4.225 4.340 0.017 0.000 0.207 197 L C 2.082 178.827 176.870 -0.207 0.000 1.071 197 L CA 1.884 56.547 54.840 -0.295 0.000 0.744 197 L CB -0.303 41.492 42.059 -0.439 0.000 0.893 197 L HN 0.446 nan 8.230 nan 0.000 0.433 198 E N -0.215 119.904 120.200 -0.136 0.000 2.489 198 E HA 0.058 4.418 4.350 0.017 0.000 0.193 198 E C 0.874 177.433 176.600 -0.068 0.000 1.057 198 E CA 0.445 56.813 56.400 -0.053 0.000 0.866 198 E CB 0.140 29.852 29.700 0.020 0.000 0.916 198 E HN 0.542 nan 8.360 nan 0.000 0.500 199 G N 2.394 111.127 108.800 -0.113 0.000 2.350 199 G HA2 -0.286 3.684 3.960 0.017 0.000 0.298 199 G HA3 -0.286 3.684 3.960 0.017 0.000 0.298 199 G C 0.048 174.913 174.900 -0.059 0.000 1.037 199 G CA 0.082 45.124 45.100 -0.097 0.000 1.074 199 G HN 0.137 nan 8.290 nan 0.000 0.511 200 L N 0.270 121.464 121.223 -0.047 0.000 2.456 200 L HA 0.567 4.917 4.340 0.017 0.000 0.257 200 L C 1.492 178.327 176.870 -0.058 0.000 1.162 200 L CA -0.252 54.566 54.840 -0.036 0.000 0.808 200 L CB 1.083 43.134 42.059 -0.014 0.000 1.136 200 L HN 0.529 nan 8.230 nan 0.000 0.466 201 S N -0.459 115.202 115.700 -0.065 0.000 2.655 201 S HA 0.171 4.651 4.470 0.017 0.000 0.265 201 S C 0.706 175.210 174.600 -0.160 0.000 1.240 201 S CA -0.736 57.399 58.200 -0.107 0.000 0.986 201 S CB 1.122 64.272 63.200 -0.083 0.000 0.985 201 S HN 0.647 nan 8.310 nan 0.000 0.562 202 E N 0.899 120.930 120.200 -0.281 0.000 2.077 202 E HA -0.140 4.220 4.350 0.017 0.000 0.193 202 E C 2.564 179.069 176.600 -0.158 0.000 0.989 202 E CA 1.419 57.551 56.400 -0.447 0.000 0.800 202 E CB -0.679 28.602 29.700 -0.699 0.000 0.746 202 E HN 0.908 nan 8.360 nan 0.000 0.452 203 E N 1.571 121.711 120.200 -0.099 0.000 2.051 203 E HA -0.151 4.210 4.350 0.017 0.000 0.192 203 E C 2.092 178.689 176.600 -0.005 0.000 0.991 203 E CA 1.355 57.737 56.400 -0.029 0.000 0.799 203 E CB -0.906 28.778 29.700 -0.026 0.000 0.748 203 E HN 0.324 nan 8.360 nan 0.000 0.449 204 A N 1.301 124.110 122.820 -0.018 0.000 1.884 204 A HA -0.144 4.186 4.320 0.017 0.000 0.219 204 A C 2.557 180.158 177.584 0.027 0.000 1.197 204 A CA 2.471 54.509 52.037 0.002 0.000 0.637 204 A CB -0.833 18.161 19.000 -0.010 0.000 0.827 204 A HN 0.929 nan 8.150 nan 0.000 0.450 205 I N -3.668 116.924 120.570 0.037 0.000 2.546 205 I HA -0.145 4.035 4.170 0.017 0.000 0.255 205 I C 2.076 178.249 176.117 0.094 0.000 1.163 205 I CA 1.012 62.356 61.300 0.075 0.000 1.457 205 I CB -0.516 37.550 38.000 0.111 0.000 1.092 205 I HN 0.088 nan 8.210 nan 0.000 0.434 206 M N 1.679 121.338 119.600 0.098 0.000 2.296 206 M HA -0.091 4.399 4.480 0.017 0.000 0.265 206 M C 2.370 178.717 176.300 0.079 0.000 1.064 206 M CA 2.020 57.383 55.300 0.104 0.000 1.109 206 M CB -1.425 31.238 32.600 0.105 0.000 1.396 206 M HN 0.619 nan 8.290 nan 0.000 0.430 207 E N 0.300 120.538 120.200 0.062 0.000 2.474 207 E HA 0.183 4.543 4.350 0.017 0.000 0.194 207 E C 0.662 177.295 176.600 0.055 0.000 1.041 207 E CA -0.055 56.377 56.400 0.053 0.000 0.874 207 E CB -0.180 29.544 29.700 0.040 0.000 0.914 207 E HN 0.364 nan 8.360 nan 0.000 0.498 208 L N 1.981 123.241 121.223 0.061 0.000 2.281 208 L HA 0.421 4.771 4.340 0.017 0.000 0.285 208 L C -1.270 175.640 176.870 0.066 0.000 1.074 208 L CA -0.460 54.419 54.840 0.065 0.000 0.817 208 L CB 1.180 43.281 42.059 0.070 0.000 1.168 208 L HN 0.043 nan 8.230 nan 0.000 0.434 209 N N 5.337 124.073 118.700 0.061 0.000 2.518 209 N HA 0.429 5.179 4.740 0.017 0.000 0.254 209 N C -1.168 174.364 175.510 0.037 0.000 0.979 209 N CA -0.376 52.702 53.050 0.046 0.000 0.930 209 N CB 1.261 39.770 38.487 0.038 0.000 1.152 209 N HN 0.499 nan 8.380 nan 0.000 0.505 210 L N 2.775 124.014 121.223 0.026 0.000 2.410 210 L HA 0.338 4.688 4.340 0.017 0.000 0.273 210 L C -1.743 175.081 176.870 -0.077 0.000 1.152 210 L CA -1.546 53.297 54.840 0.004 0.000 0.855 210 L CB 0.045 42.109 42.059 0.009 0.000 1.129 210 L HN 0.236 nan 8.230 nan 0.000 0.463 211 P HA 0.072 nan 4.420 nan 0.000 0.270 211 P C -0.446 176.729 177.300 -0.207 0.000 1.223 211 P CA -0.322 62.635 63.100 -0.238 0.000 0.785 211 P CB 0.513 31.921 31.700 -0.488 0.000 0.923 212 T N -2.616 111.837 114.554 -0.169 0.000 2.929 212 T HA 0.512 4.872 4.350 0.017 0.000 0.284 212 T C 1.055 175.673 174.700 -0.136 0.000 1.014 212 T CA -0.098 61.913 62.100 -0.148 0.000 1.051 212 T CB 1.056 69.858 68.868 -0.111 0.000 1.028 212 T HN 0.757 nan 8.240 nan 0.000 0.485 213 G N 1.034 109.764 108.800 -0.117 0.000 2.200 213 G HA2 -0.247 3.723 3.960 0.017 0.000 0.267 213 G HA3 -0.247 3.723 3.960 0.017 0.000 0.267 213 G C -0.019 174.813 174.900 -0.113 0.000 0.993 213 G CA 0.581 45.622 45.100 -0.097 0.000 0.701 213 G HN 1.030 nan 8.290 nan 0.000 0.524 214 I N 0.899 121.374 120.570 -0.159 0.000 2.378 214 I HA 0.441 4.622 4.170 0.017 0.000 0.291 214 I C -2.215 173.816 176.117 -0.144 0.000 0.992 214 I CA -2.996 58.195 61.300 -0.181 0.000 1.154 214 I CB 1.968 39.775 38.000 -0.322 0.000 1.315 214 I HN -0.193 nan 8.210 nan 0.000 0.448 215 P HA 0.173 nan 4.420 nan 0.000 0.267 215 P C -1.009 176.318 177.300 0.045 0.000 1.209 215 P CA 0.369 63.444 63.100 -0.041 0.000 0.763 215 P CB 0.234 31.888 31.700 -0.077 0.000 0.816 216 I N 3.869 124.489 120.570 0.083 0.000 2.328 216 I HA 0.220 4.400 4.170 0.017 0.000 0.287 216 I C -0.154 176.027 176.117 0.107 0.000 1.012 216 I CA -0.833 60.577 61.300 0.183 0.000 1.195 216 I CB 1.343 39.464 38.000 0.202 0.000 1.350 216 I HN -0.017 nan 8.210 nan 0.000 0.464 217 V N 6.989 126.924 119.914 0.035 0.000 2.427 217 V HA 0.382 4.512 4.120 0.017 0.000 0.286 217 V C -0.728 175.340 176.094 -0.043 0.000 1.034 217 V CA -0.620 61.719 62.300 0.065 0.000 0.893 217 V CB 1.302 33.177 31.823 0.087 0.000 0.982 217 V HN 0.440 nan 8.190 nan 0.000 0.452 218 Y N 1.767 122.156 120.300 0.150 0.000 2.462 218 Y HA 0.505 5.068 4.550 0.022 0.000 0.346 218 Y C 0.311 176.305 175.900 0.157 0.000 0.976 218 Y CA -0.729 57.448 58.100 0.129 0.000 1.044 218 Y CB 2.286 40.827 38.460 0.134 0.000 1.230 218 Y HN 0.580 nan 8.280 nan 0.000 0.455 219 E N 4.804 125.192 120.200 0.314 0.000 2.182 219 E HA 0.388 4.748 4.350 0.017 0.000 0.258 219 E C -1.289 175.446 176.600 0.226 0.000 0.879 219 E CA -0.433 56.107 56.400 0.232 0.000 0.754 219 E CB 1.709 31.496 29.700 0.146 0.000 1.162 219 E HN 0.478 nan 8.360 nan 0.000 0.419 220 L N 2.257 123.629 121.223 0.248 0.000 2.375 220 L HA 0.360 4.710 4.340 0.017 0.000 0.268 220 L C 0.472 177.430 176.870 0.147 0.000 1.058 220 L CA -0.959 54.017 54.840 0.226 0.000 0.803 220 L CB 0.624 42.865 42.059 0.303 0.000 1.212 220 L HN 0.534 nan 8.230 nan 0.000 0.451 221 D N 0.227 120.692 120.400 0.108 0.000 2.478 221 D HA 0.232 4.883 4.640 0.017 0.000 0.263 221 D C 0.803 177.120 176.300 0.029 0.000 1.153 221 D CA -0.373 53.640 54.000 0.023 0.000 1.038 221 D CB 0.685 41.500 40.800 0.025 0.000 1.120 221 D HN 0.406 nan 8.370 nan 0.000 0.564 222 K N -0.379 119.997 120.400 -0.039 0.000 2.589 222 K HA -0.118 4.212 4.320 0.017 0.000 0.195 222 K C 1.026 177.694 176.600 0.113 0.000 1.042 222 K CA 1.252 57.540 56.287 0.001 0.000 0.940 222 K CB -1.034 31.449 32.500 -0.029 0.000 0.776 222 K HN 0.494 nan 8.250 nan 0.000 0.487 223 N N -0.182 118.584 118.700 0.110 0.000 2.200 223 N HA 0.207 4.957 4.740 0.017 0.000 0.224 223 N C -0.533 175.061 175.510 0.140 0.000 1.179 223 N CA 0.050 53.166 53.050 0.110 0.000 0.877 223 N CB 0.425 38.953 38.487 0.068 0.000 1.072 223 N HN 0.346 nan 8.380 nan 0.000 0.519 224 L N 0.078 121.420 121.223 0.200 0.000 3.608 224 L HA -0.239 4.111 4.340 0.017 0.000 0.422 224 L C -0.658 176.309 176.870 0.162 0.000 1.260 224 L CA 0.925 55.898 54.840 0.222 0.000 0.889 224 L CB -1.163 41.028 42.059 0.221 0.000 1.821 224 L HN -0.024 nan 8.230 nan 0.000 0.884 225 K N 0.392 120.864 120.400 0.120 0.000 2.358 225 K HA 0.497 4.827 4.320 0.017 0.000 0.260 225 K C -2.319 174.333 176.600 0.087 0.000 0.956 225 K CA -2.070 54.257 56.287 0.067 0.000 0.834 225 K CB 1.544 34.070 32.500 0.042 0.000 1.102 225 K HN -0.272 nan 8.250 nan 0.000 0.431 226 P HA -0.018 nan 4.420 nan 0.000 0.256 226 P C 0.844 178.217 177.300 0.122 0.000 1.173 226 P CA 0.305 63.508 63.100 0.171 0.000 0.768 226 P CB 0.033 31.878 31.700 0.243 0.000 0.758 227 I N -0.350 120.289 120.570 0.114 0.000 3.646 227 I HA 0.275 4.455 4.170 0.017 0.000 0.301 227 I C 0.554 176.706 176.117 0.058 0.000 1.276 227 I CA 0.186 61.527 61.300 0.069 0.000 1.254 227 I CB -0.770 37.263 38.000 0.054 0.000 1.020 227 I HN 0.121 nan 8.210 nan 0.000 0.473 228 K N 1.048 121.494 120.400 0.077 0.000 2.711 228 K HA 0.638 4.968 4.320 0.017 0.000 0.294 228 K C -3.171 173.448 176.600 0.030 0.000 1.037 228 K CA -1.005 55.304 56.287 0.037 0.000 0.858 228 K CB -0.725 31.783 32.500 0.013 0.000 1.521 228 K HN -0.135 nan 8.250 nan 0.000 0.386 229 P HA 0.301 nan 4.420 nan 0.000 0.271 229 P C 0.206 177.357 177.300 -0.249 0.000 1.244 229 P CA -0.563 62.482 63.100 -0.090 0.000 0.793 229 P CB 0.145 31.779 31.700 -0.111 0.000 0.984 230 M N -0.171 119.171 119.600 -0.431 0.000 2.248 230 M HA 0.329 4.819 4.480 0.017 0.000 0.337 230 M C -0.034 175.896 176.300 -0.617 0.000 1.121 230 M CA 0.164 55.011 55.300 -0.755 0.000 1.155 230 M CB 0.215 32.346 32.600 -0.783 0.000 1.514 230 M HN 0.126 nan 8.290 nan 0.000 0.452 231 Q N 1.846 121.343 119.800 -0.506 0.000 2.345 231 Q HA 0.661 5.011 4.340 0.017 0.000 0.268 231 Q C -2.109 173.754 176.000 -0.228 0.000 1.054 231 Q CA -0.375 55.195 55.803 -0.388 0.000 0.835 231 Q CB 1.934 30.577 28.738 -0.159 0.000 1.339 231 Q HN 0.752 nan 8.270 nan 0.000 0.447 232 F N 2.062 121.969 119.950 -0.072 0.000 2.523 232 F HA 0.577 5.104 4.527 0.001 0.000 0.329 232 F C -0.358 175.412 175.800 -0.051 0.000 1.061 232 F CA -1.258 56.703 58.000 -0.065 0.000 0.967 232 F CB 1.360 40.329 39.000 -0.052 0.000 1.218 232 F HN 0.195 nan 8.300 nan 0.000 0.480 233 L N 1.499 122.809 121.223 0.146 0.000 2.346 233 L HA 0.898 5.248 4.340 0.017 0.000 0.276 233 L C 0.016 176.907 176.870 0.034 0.000 1.006 233 L CA -0.590 54.281 54.840 0.053 0.000 0.817 233 L CB 1.693 43.732 42.059 -0.033 0.000 1.272 233 L HN 0.889 nan 8.230 nan 0.000 0.421 234 G N 1.354 110.176 108.800 0.038 0.000 2.361 234 G HA2 -0.025 3.946 3.960 0.017 0.000 0.331 234 G HA3 -0.025 3.946 3.960 0.017 0.000 0.331 234 G C -1.609 173.310 174.900 0.032 0.000 1.324 234 G CA -0.904 44.211 45.100 0.025 0.000 0.984 234 G HN 0.692 nan 8.290 nan 0.000 0.586 235 D N -0.123 120.292 120.400 0.024 0.000 2.472 235 D HA 0.374 5.024 4.640 0.017 0.000 0.237 235 D C 1.468 177.785 176.300 0.028 0.000 1.141 235 D CA 0.760 54.775 54.000 0.024 0.000 0.875 235 D CB 0.588 41.398 40.800 0.018 0.000 1.192 235 D HN 1.031 nan 8.370 nan 0.000 0.450 236 E N 1.860 122.078 120.200 0.029 0.000 2.097 236 E HA -0.262 4.098 4.350 0.017 0.000 0.196 236 E C 2.148 178.764 176.600 0.028 0.000 1.000 236 E CA 2.543 58.962 56.400 0.031 0.000 0.804 236 E CB -1.490 28.226 29.700 0.026 0.000 0.740 236 E HN 0.817 nan 8.360 nan 0.000 0.454 237 E N -0.156 120.056 120.200 0.021 0.000 2.333 237 E HA -0.118 4.242 4.350 0.017 0.000 0.200 237 E C 2.149 178.757 176.600 0.014 0.000 1.010 237 E CA 1.827 58.236 56.400 0.016 0.000 0.841 237 E CB -0.895 28.813 29.700 0.012 0.000 0.757 237 E HN 0.619 nan 8.360 nan 0.000 0.508 238 T N -1.183 113.380 114.554 0.015 0.000 3.071 238 T HA 0.096 4.456 4.350 0.017 0.000 0.239 238 T C 2.160 176.871 174.700 0.018 0.000 0.997 238 T CA 0.698 62.800 62.100 0.003 0.000 1.134 238 T CB 0.188 69.050 68.868 -0.009 0.000 0.928 238 T HN 0.255 nan 8.240 nan 0.000 0.453 239 V N 2.225 122.169 119.914 0.049 0.000 2.594 239 V HA -0.125 4.005 4.120 0.017 0.000 0.253 239 V C 3.123 179.290 176.094 0.122 0.000 1.069 239 V CA 2.173 64.543 62.300 0.117 0.000 1.082 239 V CB -1.127 30.769 31.823 0.122 0.000 0.680 239 V HN 0.533 nan 8.190 nan 0.000 0.469 240 R N 0.692 121.234 120.500 0.069 0.000 2.062 240 R HA -0.103 4.247 4.340 0.017 0.000 0.231 240 R C 2.032 178.367 176.300 0.058 0.000 1.136 240 R CA 1.435 57.570 56.100 0.057 0.000 0.948 240 R CB -1.012 29.309 30.300 0.036 0.000 0.845 240 R HN 0.453 nan 8.270 nan 0.000 0.430 241 K N 0.543 120.965 120.400 0.037 0.000 2.589 241 K HA 0.076 4.406 4.320 0.017 0.000 0.195 241 K C 0.450 177.067 176.600 0.028 0.000 1.042 241 K CA 0.875 57.175 56.287 0.022 0.000 0.940 241 K CB -0.718 31.782 32.500 -0.001 0.000 0.776 241 K HN 0.642 nan 8.250 nan 0.000 0.487 242 A N 0.000 122.870 122.820 0.083 0.000 2.254 242 A HA 0.000 4.330 4.320 0.017 0.000 0.244 242 A CA 0.000 52.133 52.037 0.160 0.000 0.836 242 A CB 0.000 19.014 19.000 0.023 0.000 0.831 242 A HN 0.000 nan 8.150 nan 0.000 0.486