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 3bu2_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLFYNKEAVG DVAFLQINPT EGEYNYVTQG DVVEIQNDGE VVGYNIFNAS DATA SEQUENCE NKATLTXXXH IKLTETLVQA FQKAIEAAGF TYKLDADFTP KFVVGYVETK DATA SEQUENCE DKHPDADKLS VLSVDVATEK LQIVCGAPNV EAGQKVVVAK VGAVXPSGXV DATA SEQUENCE IKDAELRGVA SSGXICSXKE LGLPNAPQEK GIXVLSDDYT VGQSFFE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.583 175.510 0.122 0.000 1.280 2 N CA 0.000 53.104 53.050 0.090 0.000 0.885 2 N CB 0.000 38.544 38.487 0.095 0.000 1.341 3 L N 1.515 122.824 121.223 0.143 0.000 2.439 3 L HA 0.629 4.969 4.340 0.000 0.000 0.270 3 L C -1.753 175.266 176.870 0.249 0.000 0.972 3 L CA -0.449 54.496 54.840 0.175 0.000 0.836 3 L CB 1.183 43.300 42.059 0.096 0.000 1.255 3 L HN 0.655 nan 8.230 nan 0.000 0.404 4 F N 6.151 126.235 119.950 0.223 0.000 2.532 4 F HA 0.682 5.209 4.527 0.000 0.000 0.321 4 F C -1.645 174.412 175.800 0.428 0.000 1.089 4 F CA -0.380 57.781 58.000 0.267 0.000 0.926 4 F CB 1.736 40.854 39.000 0.197 0.000 1.168 4 F HN 0.517 nan 8.300 nan 0.000 0.459 5 Y N 5.441 125.289 120.300 -0.752 0.000 2.521 5 Y HA 0.351 4.901 4.550 0.000 0.000 0.326 5 Y C -1.829 173.718 175.900 -0.589 0.000 1.176 5 Y CA -0.962 56.903 58.100 -0.392 0.000 1.079 5 Y CB 1.295 39.655 38.460 -0.166 0.000 1.341 5 Y HN 0.653 nan 8.280 nan 0.000 0.456 6 N N 5.432 123.613 118.700 -0.865 0.000 3.153 6 N HA 0.060 4.800 4.740 0.000 0.000 0.208 6 N C -0.113 175.093 175.510 -0.507 0.000 1.462 6 N CA -0.154 52.581 53.050 -0.525 0.000 0.754 6 N CB 0.878 39.194 38.487 -0.285 0.000 1.558 6 N HN 0.948 nan 8.380 nan 0.000 0.605 7 K N 0.627 120.603 120.400 -0.707 0.000 2.144 7 K HA -0.190 4.130 4.320 0.000 0.000 0.209 7 K C 0.943 177.442 176.600 -0.169 0.000 1.047 7 K CA 1.562 57.612 56.287 -0.396 0.000 0.927 7 K CB 0.382 32.792 32.500 -0.149 0.000 0.716 7 K HN 0.413 nan 8.250 nan 0.000 0.454 8 E N -0.236 119.893 120.200 -0.118 0.000 2.016 8 E HA -0.143 4.207 4.350 0.000 0.000 0.190 8 E C 2.000 178.576 176.600 -0.041 0.000 0.985 8 E CA 1.328 57.694 56.400 -0.057 0.000 0.802 8 E CB -0.335 29.343 29.700 -0.036 0.000 0.762 8 E HN 0.412 nan 8.360 nan 0.000 0.448 9 A N 0.754 123.556 122.820 -0.030 0.000 1.874 9 A HA -0.043 4.277 4.320 0.000 0.000 0.214 9 A C 2.529 180.129 177.584 0.028 0.000 1.189 9 A CA 1.320 53.360 52.037 0.006 0.000 0.615 9 A CB -0.443 18.579 19.000 0.037 0.000 0.830 9 A HN 0.116 nan 8.150 nan 0.000 0.443 10 V N -1.610 118.339 119.914 0.059 0.000 2.403 10 V HA 0.468 4.588 4.120 0.000 0.000 0.239 10 V C 1.256 177.389 176.094 0.065 0.000 1.041 10 V CA 1.339 63.706 62.300 0.112 0.000 1.051 10 V CB -0.174 31.831 31.823 0.305 0.000 0.704 10 V HN 0.956 nan 8.190 nan 0.000 0.472 11 G N -0.609 108.184 108.800 -0.011 0.000 2.337 11 G HA2 0.160 4.120 3.960 0.000 0.000 0.298 11 G HA3 0.160 4.120 3.960 0.000 0.000 0.298 11 G C -1.842 172.959 174.900 -0.165 0.000 1.335 11 G CA -0.217 44.852 45.100 -0.052 0.000 0.875 11 G HN 0.004 nan 8.290 nan 0.000 0.579 12 D N 0.106 120.445 120.400 -0.103 0.000 2.688 12 D HA 0.405 5.045 4.640 0.000 0.000 0.228 12 D C -0.218 176.096 176.300 0.023 0.000 1.116 12 D CA 0.304 54.283 54.000 -0.035 0.000 1.023 12 D CB 0.469 41.291 40.800 0.036 0.000 1.100 12 D HN 0.757 nan 8.370 nan 0.000 0.487 13 V N 0.951 120.840 119.914 -0.042 0.000 2.777 13 V HA 0.739 4.859 4.120 0.000 0.000 0.306 13 V C -1.353 174.635 176.094 -0.176 0.000 1.112 13 V CA -0.756 61.456 62.300 -0.147 0.000 0.917 13 V CB 1.734 33.354 31.823 -0.338 0.000 1.018 13 V HN 0.297 nan 8.190 nan 0.000 0.426 14 A N 6.713 129.464 122.820 -0.115 0.000 2.249 14 A HA 0.825 5.145 4.320 0.000 0.000 0.314 14 A C -0.863 176.622 177.584 -0.165 0.000 1.290 14 A CA -0.345 51.700 52.037 0.012 0.000 0.893 14 A CB 0.176 19.199 19.000 0.038 0.000 1.165 14 A HN 0.821 nan 8.150 nan 0.000 0.530 15 F N 3.109 123.192 119.950 0.223 0.000 2.371 15 F HA 0.396 4.923 4.527 0.000 0.000 0.363 15 F C 0.151 176.035 175.800 0.140 0.000 1.122 15 F CA -0.305 57.797 58.000 0.169 0.000 1.129 15 F CB 0.858 39.969 39.000 0.186 0.000 1.173 15 F HN 0.321 nan 8.300 nan 0.000 0.489 16 L N 4.365 125.715 121.223 0.213 0.000 2.289 16 L HA 0.412 4.753 4.340 0.000 0.000 0.285 16 L C -0.272 176.678 176.870 0.134 0.000 1.049 16 L CA -0.567 54.361 54.840 0.146 0.000 0.804 16 L CB 1.340 43.447 42.059 0.080 0.000 1.195 16 L HN 0.567 nan 8.230 nan 0.000 0.428 17 Q N 4.465 124.333 119.800 0.113 0.000 2.333 17 Q HA 0.617 4.957 4.340 0.000 0.000 0.267 17 Q C -1.124 174.911 176.000 0.058 0.000 1.012 17 Q CA -0.592 55.261 55.803 0.083 0.000 0.824 17 Q CB 3.141 31.925 28.738 0.076 0.000 1.290 17 Q HN 0.522 nan 8.270 nan 0.000 0.449 18 I N 1.911 122.508 120.570 0.045 0.000 2.569 18 I HA 0.295 4.465 4.170 0.000 0.000 0.296 18 I C -0.874 175.258 176.117 0.024 0.000 1.028 18 I CA -1.062 60.257 61.300 0.032 0.000 1.082 18 I CB 1.964 39.980 38.000 0.026 0.000 1.264 18 I HN 0.507 nan 8.210 nan 0.000 0.429 19 N N 6.202 124.914 118.700 0.020 0.000 2.469 19 N HA 0.367 5.107 4.740 0.000 0.000 0.253 19 N C -2.528 172.987 175.510 0.009 0.000 0.970 19 N CA -1.388 51.671 53.050 0.016 0.000 0.940 19 N CB 0.352 38.849 38.487 0.017 0.000 1.128 19 N HN 0.362 nan 8.380 nan 0.000 0.503 20 P HA 0.012 nan 4.420 nan 0.000 0.262 20 P C -0.528 176.767 177.300 -0.009 0.000 1.199 20 P CA -0.079 63.021 63.100 -0.000 0.000 0.763 20 P CB 0.149 31.850 31.700 0.002 0.000 0.790 21 T N 3.944 118.487 114.554 -0.018 0.000 2.658 21 T HA -0.081 4.269 4.350 0.000 0.000 0.252 21 T C 0.760 175.431 174.700 -0.050 0.000 1.021 21 T CA 0.204 62.282 62.100 -0.037 0.000 1.169 21 T CB -0.158 68.684 68.868 -0.042 0.000 1.015 21 T HN 0.502 nan 8.240 nan 0.000 0.489 22 E N 3.370 123.526 120.200 -0.075 0.000 2.338 22 E HA 0.316 4.666 4.350 0.000 0.000 0.272 22 E C 0.891 177.395 176.600 -0.160 0.000 1.029 22 E CA -0.665 55.682 56.400 -0.088 0.000 0.872 22 E CB 0.755 30.415 29.700 -0.067 0.000 1.015 22 E HN 0.606 nan 8.360 nan 0.000 0.417 23 G N 3.070 111.811 108.800 -0.099 0.000 2.418 23 G HA2 -0.048 3.912 3.960 0.000 0.000 0.276 23 G HA3 -0.048 3.912 3.960 0.000 0.000 0.276 23 G C -0.174 174.620 174.900 -0.176 0.000 1.442 23 G CA -0.510 44.529 45.100 -0.102 0.000 1.066 23 G HN 0.657 nan 8.290 nan 0.000 0.553 24 E N -1.345 118.793 120.200 -0.102 0.000 2.409 24 E HA 0.215 4.565 4.350 0.000 0.000 0.257 24 E C -0.892 175.710 176.600 0.003 0.000 1.150 24 E CA 0.500 56.846 56.400 -0.091 0.000 0.942 24 E CB 0.686 30.369 29.700 -0.027 0.000 0.979 24 E HN 0.433 nan 8.360 nan 0.000 0.447 25 Y N 0.535 120.766 120.300 -0.116 0.000 2.409 25 Y HA 0.301 4.851 4.550 0.000 0.000 0.339 25 Y C -0.231 175.427 175.900 -0.404 0.000 1.033 25 Y CA -1.257 56.672 58.100 -0.284 0.000 1.094 25 Y CB 1.784 40.060 38.460 -0.306 0.000 1.210 25 Y HN 0.494 nan 8.280 nan 0.000 0.456 26 N N 1.597 120.066 118.700 -0.386 0.000 2.319 26 N HA 0.379 5.119 4.740 0.000 0.000 0.305 26 N C -2.009 173.123 175.510 -0.629 0.000 1.103 26 N CA -0.789 52.055 53.050 -0.343 0.000 0.815 26 N CB 1.396 39.790 38.487 -0.155 0.000 1.288 26 N HN 0.357 nan 8.380 nan 0.000 0.493 27 Y N -0.001 120.295 120.300 -0.007 0.000 2.338 27 Y HA 0.419 4.969 4.550 0.000 0.000 0.328 27 Y C -0.617 175.298 175.900 0.025 0.000 0.965 27 Y CA -1.050 57.040 58.100 -0.017 0.000 1.208 27 Y CB 1.136 39.602 38.460 0.010 0.000 1.132 27 Y HN 0.171 nan 8.280 nan 0.000 0.469 28 V N 3.000 123.000 119.914 0.143 0.000 2.350 28 V HA 0.367 4.487 4.120 0.000 0.000 0.276 28 V C 0.159 176.442 176.094 0.315 0.000 1.028 28 V CA -0.546 61.881 62.300 0.212 0.000 0.860 28 V CB 1.319 33.299 31.823 0.262 0.000 0.990 28 V HN 0.805 nan 8.190 nan 0.000 0.453 29 T N 5.026 119.742 114.554 0.270 0.000 2.824 29 T HA 0.600 4.950 4.350 0.000 0.000 0.280 29 T C -0.678 174.176 174.700 0.257 0.000 0.995 29 T CA -0.352 61.913 62.100 0.275 0.000 1.009 29 T CB 1.022 69.979 68.868 0.149 0.000 0.955 29 T HN 0.793 nan 8.240 nan 0.000 0.452 30 Q N 3.147 123.138 119.800 0.319 0.000 2.334 30 Q HA 0.496 4.836 4.340 0.000 0.000 0.249 30 Q C 0.510 176.625 176.000 0.191 0.000 0.909 30 Q CA -0.375 55.530 55.803 0.170 0.000 0.823 30 Q CB 1.641 30.359 28.738 -0.033 0.000 1.353 30 Q HN 1.208 nan 8.270 nan 0.000 0.433 31 G N 2.768 111.632 108.800 0.106 0.000 2.591 31 G HA2 -0.348 3.612 3.960 0.000 0.000 0.298 31 G HA3 -0.348 3.612 3.960 0.000 0.000 0.298 31 G C 0.183 175.161 174.900 0.130 0.000 1.195 31 G CA 0.538 45.699 45.100 0.100 0.000 0.989 31 G HN 0.652 nan 8.290 nan 0.000 0.551 32 D N 0.348 120.855 120.400 0.178 0.000 2.350 32 D HA 0.281 4.921 4.640 0.000 0.000 0.213 32 D C 1.094 177.636 176.300 0.404 0.000 1.031 32 D CA 1.034 55.188 54.000 0.256 0.000 0.861 32 D CB 0.591 41.526 40.800 0.225 0.000 0.926 32 D HN 0.826 nan 8.370 nan 0.000 0.520 33 V N -0.478 119.646 119.914 0.351 0.000 2.459 33 V HA 0.549 4.670 4.120 0.000 0.000 0.295 33 V C -0.542 175.772 176.094 0.367 0.000 1.029 33 V CA -0.626 61.876 62.300 0.336 0.000 0.874 33 V CB 2.236 34.198 31.823 0.231 0.000 0.985 33 V HN -0.262 nan 8.190 nan 0.000 0.438 34 V N 5.655 125.754 119.914 0.309 0.000 2.384 34 V HA 0.456 4.576 4.120 0.000 0.000 0.287 34 V C 0.148 176.241 176.094 -0.001 0.000 1.020 34 V CA -0.394 62.047 62.300 0.235 0.000 0.850 34 V CB 1.392 33.415 31.823 0.333 0.000 0.987 34 V HN 1.059 nan 8.190 nan 0.000 0.436 35 E N 4.886 124.931 120.200 -0.257 0.000 2.194 35 E HA 0.435 4.785 4.350 0.000 0.000 0.284 35 E C -0.803 175.525 176.600 -0.453 0.000 1.035 35 E CA -0.402 55.601 56.400 -0.661 0.000 0.836 35 E CB 1.265 30.443 29.700 -0.870 0.000 1.070 35 E HN 0.738 nan 8.360 nan 0.000 0.401 36 I N 4.150 124.362 120.570 -0.598 0.000 2.377 36 I HA 0.268 4.438 4.170 0.000 0.000 0.293 36 I C -1.083 174.631 176.117 -0.672 0.000 0.987 36 I CA -0.370 60.582 61.300 -0.579 0.000 1.185 36 I CB 0.844 38.551 38.000 -0.488 0.000 1.341 36 I HN 0.590 nan 8.210 nan 0.000 0.455 37 Q N 4.970 124.414 119.800 -0.594 0.000 2.421 37 Q HA 0.447 4.787 4.340 0.000 0.000 0.280 37 Q C -1.589 174.217 176.000 -0.322 0.000 1.085 37 Q CA -1.054 54.479 55.803 -0.450 0.000 0.807 37 Q CB 2.053 30.601 28.738 -0.315 0.000 1.405 37 Q HN 0.648 nan 8.270 nan 0.000 0.419 38 N N 1.313 119.901 118.700 -0.188 0.000 2.443 38 N HA 0.277 5.017 4.740 0.000 0.000 0.269 38 N C -1.127 174.374 175.510 -0.016 0.000 0.985 38 N CA 0.280 53.344 53.050 0.025 0.000 0.921 38 N CB 0.820 39.434 38.487 0.210 0.000 1.195 38 N HN 0.745 nan 8.380 nan 0.000 0.492 39 D N 1.888 122.280 120.400 -0.013 0.000 4.510 39 D HA -0.174 4.466 4.640 0.000 0.000 0.134 39 D C 0.920 177.201 176.300 -0.033 0.000 0.756 39 D CA 1.914 55.904 54.000 -0.017 0.000 1.077 39 D CB -1.189 39.605 40.800 -0.010 0.000 0.597 39 D HN 0.574 nan 8.370 nan 0.000 0.579 40 G N 0.035 108.818 108.800 -0.029 0.000 2.848 40 G HA2 0.138 4.098 3.960 0.000 0.000 0.213 40 G HA3 0.138 4.098 3.960 0.000 0.000 0.213 40 G C 0.173 175.046 174.900 -0.044 0.000 1.101 40 G CA 0.008 45.091 45.100 -0.028 0.000 0.778 40 G HN 0.160 nan 8.290 nan 0.000 0.536 41 E N 1.075 121.241 120.200 -0.056 0.000 2.331 41 E HA 0.281 4.631 4.350 0.000 0.000 0.272 41 E C 0.272 176.759 176.600 -0.188 0.000 1.036 41 E CA -0.403 55.949 56.400 -0.079 0.000 0.864 41 E CB 2.415 32.084 29.700 -0.051 0.000 1.035 41 E HN 0.131 nan 8.360 nan 0.000 0.408 42 V N 0.783 120.522 119.914 -0.291 0.000 2.530 42 V HA 0.190 4.310 4.120 0.000 0.000 0.282 42 V C 0.726 176.539 176.094 -0.468 0.000 1.048 42 V CA -0.355 61.633 62.300 -0.519 0.000 0.997 42 V CB 1.006 32.288 31.823 -0.901 0.000 0.987 42 V HN 0.476 nan 8.190 nan 0.000 0.477 43 V N 1.851 121.465 119.914 -0.501 0.000 3.380 43 V HA 0.883 5.003 4.120 0.000 0.000 0.307 43 V C 0.720 176.562 176.094 -0.419 0.000 1.434 43 V CA 0.537 62.598 62.300 -0.398 0.000 1.075 43 V CB -0.612 30.974 31.823 -0.396 0.000 0.954 43 V HN 1.764 nan 8.190 nan 0.000 0.444 44 G N -0.817 107.650 108.800 -0.556 0.000 2.320 44 G HA2 0.482 4.442 3.960 0.000 0.000 0.297 44 G HA3 0.482 4.442 3.960 0.000 0.000 0.297 44 G C -2.230 172.265 174.900 -0.675 0.000 1.344 44 G CA -0.596 44.235 45.100 -0.447 0.000 0.851 44 G HN 0.128 nan 8.290 nan 0.000 0.567 45 Y N -0.440 119.702 120.300 -0.263 0.000 2.544 45 Y HA 0.549 5.099 4.550 0.000 0.000 0.342 45 Y C -0.046 175.697 175.900 -0.261 0.000 1.062 45 Y CA -0.817 57.123 58.100 -0.266 0.000 1.023 45 Y CB 2.618 40.907 38.460 -0.286 0.000 1.308 45 Y HN 0.540 nan 8.280 nan 0.000 0.457 46 N N 3.022 121.684 118.700 -0.063 0.000 2.573 46 N HA 0.446 5.186 4.740 0.000 0.000 0.262 46 N C -1.590 173.700 175.510 -0.368 0.000 1.029 46 N CA -0.538 52.334 53.050 -0.295 0.000 0.882 46 N CB 1.527 39.850 38.487 -0.274 0.000 1.204 46 N HN 0.486 nan 8.380 nan 0.000 0.519 47 I N 0.809 121.151 120.570 -0.380 0.000 2.321 47 I HA 0.529 4.699 4.170 0.000 0.000 0.291 47 I C -1.120 174.816 176.117 -0.302 0.000 0.998 47 I CA -0.331 60.858 61.300 -0.184 0.000 1.227 47 I CB 0.014 37.968 38.000 -0.077 0.000 1.368 47 I HN 0.134 nan 8.210 nan 0.000 0.466 48 F N 5.127 125.103 119.950 0.043 0.000 2.371 48 F HA 0.453 4.980 4.527 0.000 0.000 0.329 48 F C 1.232 177.064 175.800 0.052 0.000 1.107 48 F CA -0.349 57.675 58.000 0.040 0.000 1.137 48 F CB 0.297 39.317 39.000 0.032 0.000 1.214 48 F HN 0.610 nan 8.300 nan 0.000 0.536 49 N N 0.160 118.984 118.700 0.207 0.000 2.735 49 N HA -0.223 4.517 4.740 0.000 0.000 0.248 49 N C 0.931 176.508 175.510 0.112 0.000 1.083 49 N CA 0.664 53.797 53.050 0.137 0.000 0.703 49 N CB -1.103 37.463 38.487 0.132 0.000 1.005 49 N HN 0.777 nan 8.380 nan 0.000 0.550 50 A N 0.259 123.139 122.820 0.100 0.000 1.986 50 A HA -0.215 4.105 4.320 0.000 0.000 0.220 50 A C 2.223 179.872 177.584 0.108 0.000 1.171 50 A CA 2.251 54.367 52.037 0.132 0.000 0.640 50 A CB -0.560 18.526 19.000 0.143 0.000 0.811 50 A HN 0.718 nan 8.150 nan 0.000 0.451 51 S N 1.447 117.192 115.700 0.076 0.000 2.399 51 S HA -0.199 4.271 4.470 0.000 0.000 0.231 51 S C 1.411 176.033 174.600 0.036 0.000 1.022 51 S CA 1.266 59.495 58.200 0.049 0.000 0.983 51 S CB -0.627 62.597 63.200 0.040 0.000 0.803 51 S HN 0.817 nan 8.310 nan 0.000 0.480 52 N N 0.887 119.615 118.700 0.047 0.000 2.276 52 N HA 0.146 4.886 4.740 0.000 0.000 0.212 52 N C 0.604 176.135 175.510 0.035 0.000 1.127 52 N CA -0.177 52.894 53.050 0.035 0.000 0.834 52 N CB 0.086 38.596 38.487 0.040 0.000 1.014 52 N HN 0.520 nan 8.380 nan 0.000 0.491 53 K N -0.885 119.539 120.400 0.040 0.000 2.502 53 K HA 0.393 4.714 4.320 0.000 0.000 0.211 53 K C -0.188 176.396 176.600 -0.027 0.000 1.259 53 K CA 0.044 56.351 56.287 0.034 0.000 0.983 53 K CB 1.513 34.068 32.500 0.092 0.000 1.054 53 K HN 0.218 nan 8.250 nan 0.000 0.572 54 A N 0.557 123.350 122.820 -0.045 0.000 2.612 54 A HA 0.440 4.760 4.320 0.000 0.000 0.293 54 A C -1.106 176.426 177.584 -0.087 0.000 1.075 54 A CA -0.586 51.365 52.037 -0.144 0.000 0.680 54 A CB 1.348 20.132 19.000 -0.361 0.000 1.279 54 A HN -0.057 nan 8.150 nan 0.000 0.411 55 T N 2.369 116.860 114.554 -0.106 0.000 2.863 55 T HA 0.389 4.740 4.350 0.000 0.000 0.299 55 T C 0.566 175.236 174.700 -0.050 0.000 0.973 55 T CA 0.289 62.351 62.100 -0.063 0.000 0.994 55 T CB -0.608 68.222 68.868 -0.063 0.000 0.961 55 T HN 0.424 nan 8.240 nan 0.000 0.552 56 L N 2.610 123.824 121.223 -0.016 0.000 2.728 56 L HA 0.168 4.508 4.340 0.000 0.000 0.238 56 L C 1.732 178.605 176.870 0.005 0.000 1.143 56 L CA -0.275 54.572 54.840 0.012 0.000 0.937 56 L CB -0.141 41.950 42.059 0.055 0.000 1.225 56 L HN 0.605 nan 8.230 nan 0.000 0.507 62 I N 0.282 120.905 120.570 0.087 0.000 3.467 62 I HA -0.214 3.956 4.170 0.000 0.000 0.340 62 I C -0.410 175.772 176.117 0.108 0.000 1.165 62 I CA 1.327 62.678 61.300 0.085 0.000 1.746 62 I CB -0.496 37.552 38.000 0.080 0.000 1.220 62 I HN 0.163 nan 8.210 nan 0.000 0.433 63 K N 7.088 127.551 120.400 0.105 0.000 2.345 63 K HA 0.600 4.920 4.320 0.000 0.000 0.255 63 K C -0.343 176.344 176.600 0.146 0.000 0.934 63 K CA -1.079 55.280 56.287 0.119 0.000 0.801 63 K CB 2.402 34.963 32.500 0.102 0.000 1.137 63 K HN 0.540 nan 8.250 nan 0.000 0.424 64 L N 2.644 123.991 121.223 0.207 0.000 2.525 64 L HA 0.018 4.359 4.340 0.000 0.000 0.278 64 L C 0.637 177.698 176.870 0.319 0.000 1.218 64 L CA 0.733 55.752 54.840 0.298 0.000 0.878 64 L CB 0.068 42.337 42.059 0.349 0.000 1.127 64 L HN 0.805 nan 8.230 nan 0.000 0.492 65 T N -1.955 112.681 114.554 0.138 0.000 2.896 65 T HA 0.200 4.550 4.350 0.000 0.000 0.297 65 T C 0.553 175.034 174.700 -0.365 0.000 1.108 65 T CA -0.883 61.021 62.100 -0.325 0.000 1.004 65 T CB 1.801 70.533 68.868 -0.226 0.000 1.159 65 T HN 0.664 nan 8.240 nan 0.000 0.499 66 E N 0.298 119.994 120.200 -0.840 0.000 2.171 66 E HA -0.238 4.112 4.350 0.000 0.000 0.197 66 E C 1.910 178.454 176.600 -0.093 0.000 0.997 66 E CA 1.987 58.220 56.400 -0.279 0.000 0.810 66 E CB -0.172 29.358 29.700 -0.283 0.000 0.738 66 E HN 0.808 nan 8.360 nan 0.000 0.467 67 T N -0.731 113.732 114.554 -0.153 0.000 2.942 67 T HA -0.054 4.297 4.350 0.000 0.000 0.265 67 T C 1.917 176.531 174.700 -0.144 0.000 1.062 67 T CA 0.642 62.671 62.100 -0.119 0.000 1.139 67 T CB -0.114 68.680 68.868 -0.123 0.000 0.883 67 T HN 0.169 nan 8.240 nan 0.000 0.468 68 L N 0.693 121.825 121.223 -0.151 0.000 2.072 68 L HA 0.003 4.344 4.340 0.000 0.000 0.205 68 L C 2.862 179.557 176.870 -0.292 0.000 1.079 68 L CA 0.971 55.633 54.840 -0.297 0.000 0.752 68 L CB -0.385 41.574 42.059 -0.167 0.000 0.906 68 L HN 0.193 nan 8.230 nan 0.000 0.436 69 V N -0.355 119.583 119.914 0.040 0.000 2.392 69 V HA -0.341 3.779 4.120 0.000 0.000 0.249 69 V C 2.411 178.553 176.094 0.080 0.000 1.059 69 V CA 1.718 64.131 62.300 0.189 0.000 1.051 69 V CB -0.585 31.402 31.823 0.273 0.000 0.658 69 V HN 0.521 nan 8.190 nan 0.000 0.455 70 Q N -0.336 119.467 119.800 0.005 0.000 2.050 70 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 70 Q C 2.478 178.447 176.000 -0.052 0.000 0.980 70 Q CA 1.802 57.597 55.803 -0.013 0.000 0.840 70 Q CB -0.424 28.296 28.738 -0.031 0.000 0.898 70 Q HN 0.685 nan 8.270 nan 0.000 0.424 71 A N 0.591 123.316 122.820 -0.159 0.000 1.883 71 A HA -0.195 4.125 4.320 0.000 0.000 0.217 71 A C 1.766 179.279 177.584 -0.118 0.000 1.186 71 A CA 1.429 53.342 52.037 -0.206 0.000 0.624 71 A CB -0.783 17.984 19.000 -0.389 0.000 0.822 71 A HN 0.298 nan 8.150 nan 0.000 0.444 72 F N -0.284 119.656 119.950 -0.017 0.000 2.134 72 F HA -0.130 4.397 4.527 0.000 0.000 0.299 72 F C 2.549 178.305 175.800 -0.073 0.000 1.097 72 F CA 1.506 59.476 58.000 -0.049 0.000 1.264 72 F CB -1.050 37.918 39.000 -0.054 0.000 1.001 72 F HN 0.304 nan 8.300 nan 0.000 0.479 73 Q N 1.141 121.021 119.800 0.133 0.000 2.084 73 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 73 Q C 2.198 178.226 176.000 0.045 0.000 0.978 73 Q CA 1.954 57.791 55.803 0.058 0.000 0.844 73 Q CB -0.395 28.374 28.738 0.051 0.000 0.898 73 Q HN 0.394 nan 8.270 nan 0.000 0.426 74 K N -0.990 119.434 120.400 0.040 0.000 2.097 74 K HA -0.102 4.218 4.320 0.000 0.000 0.206 74 K C 1.801 178.433 176.600 0.052 0.000 1.049 74 K CA 1.191 57.498 56.287 0.034 0.000 0.933 74 K CB -0.247 32.261 32.500 0.012 0.000 0.717 74 K HN 0.259 nan 8.250 nan 0.000 0.442 75 A N 1.825 124.687 122.820 0.070 0.000 1.897 75 A HA -0.079 4.241 4.320 0.000 0.000 0.215 75 A C 2.112 179.757 177.584 0.102 0.000 1.181 75 A CA 1.295 53.387 52.037 0.092 0.000 0.620 75 A CB -0.649 18.428 19.000 0.129 0.000 0.821 75 A HN 0.582 nan 8.150 nan 0.000 0.443 76 I N -2.051 118.553 120.570 0.057 0.000 2.493 76 I HA -0.144 4.026 4.170 0.000 0.000 0.254 76 I C 1.881 178.130 176.117 0.219 0.000 1.160 76 I CA 2.196 63.550 61.300 0.089 0.000 1.445 76 I CB -0.252 37.609 38.000 -0.232 0.000 1.086 76 I HN 0.362 nan 8.210 nan 0.000 0.433 77 E N 1.380 121.657 120.200 0.128 0.000 2.072 77 E HA -0.077 4.273 4.350 0.000 0.000 0.190 77 E C 2.344 178.998 176.600 0.089 0.000 0.982 77 E CA 1.142 57.610 56.400 0.114 0.000 0.803 77 E CB -0.125 29.618 29.700 0.071 0.000 0.755 77 E HN 0.660 nan 8.360 nan 0.000 0.453 78 A N 0.671 123.540 122.820 0.081 0.000 2.070 78 A HA -0.055 4.265 4.320 0.000 0.000 0.220 78 A C 2.140 179.763 177.584 0.064 0.000 1.159 78 A CA 1.445 53.519 52.037 0.061 0.000 0.656 78 A CB -0.339 18.696 19.000 0.059 0.000 0.800 78 A HN 0.301 nan 8.150 nan 0.000 0.453 79 A N -2.252 120.635 122.820 0.112 0.000 2.178 79 A HA 0.423 4.744 4.320 0.000 0.000 0.211 79 A C 1.798 179.337 177.584 -0.076 0.000 1.157 79 A CA 1.271 53.371 52.037 0.105 0.000 0.780 79 A CB -0.506 18.681 19.000 0.311 0.000 0.828 79 A HN 1.728 nan 8.150 nan 0.000 0.476 80 G N -2.088 106.676 108.800 -0.061 0.000 2.218 80 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 80 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 80 G C 0.032 174.812 174.900 -0.201 0.000 0.994 80 G CA -0.097 44.900 45.100 -0.172 0.000 0.637 80 G HN 0.285 nan 8.290 nan 0.000 0.505 81 F N 1.614 121.617 119.950 0.090 0.000 2.459 81 F HA 0.467 4.994 4.527 0.000 0.000 0.346 81 F C 1.972 177.841 175.800 0.114 0.000 1.128 81 F CA 0.975 59.051 58.000 0.126 0.000 1.268 81 F CB 1.319 40.434 39.000 0.192 0.000 1.161 81 F HN 0.079 nan 8.300 nan 0.000 0.583 82 T N -1.511 113.232 114.554 0.315 0.000 3.023 82 T HA 0.084 4.434 4.350 0.000 0.000 0.253 82 T C 0.273 175.101 174.700 0.214 0.000 1.038 82 T CA -0.139 62.081 62.100 0.201 0.000 0.962 82 T CB -0.738 68.211 68.868 0.134 0.000 1.018 82 T HN 0.379 nan 8.240 nan 0.000 0.521 83 Y N 3.149 123.564 120.300 0.192 0.000 2.683 83 Y HA 0.280 4.830 4.550 0.000 0.000 0.340 83 Y C 0.053 176.019 175.900 0.110 0.000 1.245 83 Y CA -0.134 58.059 58.100 0.155 0.000 1.485 83 Y CB 0.486 39.081 38.460 0.224 0.000 1.328 83 Y HN 0.020 nan 8.280 nan 0.000 0.603 84 K N 6.647 126.667 120.400 -0.634 0.000 2.483 84 K HA 0.255 4.575 4.320 0.000 0.000 0.256 84 K C -1.204 175.129 176.600 -0.446 0.000 0.961 84 K CA -0.973 55.095 56.287 -0.365 0.000 0.873 84 K CB 1.466 33.834 32.500 -0.220 0.000 1.107 84 K HN 0.432 nan 8.250 nan 0.000 0.432 85 L N 1.841 123.005 121.223 -0.098 0.000 2.473 85 L HA -0.060 4.280 4.340 0.000 0.000 0.280 85 L C 1.246 178.110 176.870 -0.011 0.000 1.266 85 L CA 0.725 55.603 54.840 0.063 0.000 0.824 85 L CB -0.122 42.015 42.059 0.130 0.000 1.091 85 L HN 0.653 nan 8.230 nan 0.000 0.534 86 D N -0.749 119.671 120.400 0.034 0.000 2.289 86 D HA 0.488 5.129 4.640 0.000 0.000 0.266 86 D C 0.167 176.451 176.300 -0.026 0.000 1.243 86 D CA 0.697 54.688 54.000 -0.015 0.000 1.019 86 D CB 1.031 41.818 40.800 -0.022 0.000 1.126 86 D HN 0.520 nan 8.370 nan 0.000 0.541 87 A N -0.860 121.917 122.820 -0.071 0.000 1.677 87 A HA 0.243 4.563 4.320 0.000 0.000 0.149 87 A C -0.678 176.722 177.584 -0.306 0.000 1.624 87 A CA 0.619 52.565 52.037 -0.152 0.000 1.596 87 A CB -0.573 18.441 19.000 0.023 0.000 1.396 87 A HN 0.507 nan 8.150 nan 0.000 1.088 88 D N -0.694 119.612 120.400 -0.158 0.000 3.688 88 D HA -0.147 4.493 4.640 0.000 0.000 0.214 88 D C -0.394 175.734 176.300 -0.286 0.000 1.071 88 D CA 0.710 54.627 54.000 -0.139 0.000 1.124 88 D CB -0.945 39.785 40.800 -0.116 0.000 0.760 88 D HN 0.346 nan 8.370 nan 0.000 0.383 89 F N -0.237 119.733 119.950 0.034 0.000 2.682 89 F HA 0.049 4.576 4.527 0.000 0.000 0.308 89 F C 1.473 177.303 175.800 0.050 0.000 1.093 89 F CA 0.108 58.134 58.000 0.043 0.000 1.244 89 F CB 0.421 39.444 39.000 0.039 0.000 1.052 89 F HN 0.171 nan 8.300 nan 0.000 0.573 90 T N 1.355 116.013 114.554 0.173 0.000 2.891 90 T HA 0.003 4.353 4.350 0.000 0.000 0.296 90 T C -2.194 172.583 174.700 0.130 0.000 1.025 90 T CA -1.423 60.752 62.100 0.126 0.000 1.149 90 T CB 0.208 69.120 68.868 0.074 0.000 1.007 90 T HN -0.045 nan 8.240 nan 0.000 0.528 91 P HA 0.101 nan 4.420 nan 0.000 0.262 91 P C 0.262 177.645 177.300 0.139 0.000 1.182 91 P CA -0.301 62.910 63.100 0.185 0.000 0.761 91 P CB 0.728 32.543 31.700 0.192 0.000 0.795 92 K N 1.737 122.230 120.400 0.154 0.000 2.352 92 K HA 0.176 4.496 4.320 0.000 0.000 0.194 92 K C 0.316 176.822 176.600 -0.157 0.000 1.038 92 K CA 0.379 56.649 56.287 -0.029 0.000 1.023 92 K CB 0.143 32.576 32.500 -0.113 0.000 0.840 92 K HN 0.429 nan 8.250 nan 0.000 0.519 93 F N 1.722 121.767 119.950 0.159 0.000 2.332 93 F HA 0.198 4.725 4.527 0.000 0.000 0.368 93 F C 0.364 176.233 175.800 0.115 0.000 1.110 93 F CA -1.028 57.056 58.000 0.140 0.000 1.087 93 F CB 1.068 40.242 39.000 0.290 0.000 1.235 93 F HN -0.311 nan 8.300 nan 0.000 0.470 94 V N 0.777 120.788 119.914 0.162 0.000 3.141 94 V HA 0.700 4.820 4.120 0.000 0.000 0.312 94 V C -0.699 175.451 176.094 0.094 0.000 1.157 94 V CA -1.155 61.230 62.300 0.143 0.000 1.041 94 V CB 1.685 33.566 31.823 0.096 0.000 1.071 94 V HN 0.198 nan 8.190 nan 0.000 0.441 95 V N 1.660 121.644 119.914 0.117 0.000 2.488 95 V HA 0.738 4.858 4.120 0.000 0.000 0.277 95 V C 0.945 177.083 176.094 0.074 0.000 1.046 95 V CA 0.951 63.306 62.300 0.093 0.000 0.986 95 V CB 0.510 32.434 31.823 0.168 0.000 0.989 95 V HN 1.316 nan 8.190 nan 0.000 0.475 96 G N 3.082 111.910 108.800 0.046 0.000 2.569 96 G HA2 0.583 4.543 3.960 0.000 0.000 0.300 96 G HA3 0.583 4.543 3.960 0.000 0.000 0.300 96 G C -2.051 172.913 174.900 0.105 0.000 1.269 96 G CA -0.580 44.557 45.100 0.062 0.000 0.959 96 G HN 0.531 nan 8.290 nan 0.000 0.478 97 Y N 1.216 121.512 120.300 -0.005 0.000 2.341 97 Y HA 0.508 5.058 4.550 0.000 0.000 0.338 97 Y C -0.315 175.579 175.900 -0.010 0.000 0.965 97 Y CA -0.977 57.120 58.100 -0.004 0.000 1.108 97 Y CB 2.007 40.470 38.460 0.006 0.000 1.180 97 Y HN 0.336 nan 8.280 nan 0.000 0.458 98 V N 7.997 127.486 119.914 -0.708 0.000 2.352 98 V HA 0.056 4.176 4.120 0.000 0.000 0.253 98 V C 0.845 176.497 176.094 -0.736 0.000 1.083 98 V CA 0.333 62.311 62.300 -0.537 0.000 0.993 98 V CB 0.347 31.957 31.823 -0.355 0.000 1.111 98 V HN 0.960 nan 8.190 nan 0.000 0.490 99 E N 2.621 122.604 120.200 -0.361 0.000 2.016 99 E HA -0.059 4.291 4.350 0.000 0.000 0.190 99 E C 0.955 177.504 176.600 -0.086 0.000 0.985 99 E CA 1.491 57.824 56.400 -0.112 0.000 0.802 99 E CB 0.206 29.945 29.700 0.066 0.000 0.762 99 E HN 0.821 nan 8.360 nan 0.000 0.448 100 T N -1.347 113.161 114.554 -0.077 0.000 2.906 100 T HA 0.530 4.880 4.350 0.000 0.000 0.295 100 T C -0.822 173.840 174.700 -0.063 0.000 1.061 100 T CA -1.016 61.052 62.100 -0.052 0.000 1.000 100 T CB 2.551 71.404 68.868 -0.025 0.000 1.103 100 T HN -0.073 nan 8.240 nan 0.000 0.486 101 K N 1.648 122.019 120.400 -0.048 0.000 2.541 101 K HA 0.484 4.804 4.320 0.000 0.000 0.250 101 K C -1.764 174.822 176.600 -0.024 0.000 0.950 101 K CA -0.573 55.690 56.287 -0.041 0.000 0.805 101 K CB 1.375 33.848 32.500 -0.045 0.000 1.166 101 K HN 0.757 nan 8.250 nan 0.000 0.430 102 D N 2.439 122.828 120.400 -0.019 0.000 2.547 102 D HA 0.266 4.906 4.640 0.000 0.000 0.231 102 D C -0.761 175.542 176.300 0.005 0.000 1.099 102 D CA -0.705 53.288 54.000 -0.010 0.000 0.901 102 D CB 1.686 42.476 40.800 -0.018 0.000 1.478 102 D HN 0.252 nan 8.370 nan 0.000 0.471 103 K N 0.915 121.324 120.400 0.015 0.000 2.382 103 K HA 0.046 4.366 4.320 0.000 0.000 0.275 103 K C 0.220 176.861 176.600 0.069 0.000 1.009 103 K CA -0.164 56.149 56.287 0.043 0.000 0.970 103 K CB 0.331 32.853 32.500 0.036 0.000 0.934 103 K HN 0.442 nan 8.250 nan 0.000 0.479 104 H N 5.749 124.816 119.070 -0.004 0.000 2.848 104 H HA 0.023 4.579 4.556 0.000 0.000 0.317 104 H C -1.428 173.900 175.328 -0.001 0.000 1.046 104 H CA -1.593 54.454 56.048 -0.001 0.000 1.470 104 H CB 1.005 30.768 29.762 0.002 0.000 1.483 104 H HN 0.331 nan 8.280 nan 0.000 0.548 105 P HA -0.206 nan 4.420 nan 0.000 0.218 105 P C -0.364 177.050 177.300 0.189 0.000 1.152 105 P CA 1.676 64.846 63.100 0.117 0.000 0.857 105 P CB 0.334 32.046 31.700 0.020 0.000 0.787 106 D N -2.943 117.675 120.400 0.364 0.000 2.846 106 D HA 0.526 5.166 4.640 0.000 0.000 0.279 106 D C 0.324 176.581 176.300 -0.070 0.000 1.222 106 D CA -0.651 53.428 54.000 0.131 0.000 0.769 106 D CB 0.294 41.151 40.800 0.094 0.000 1.299 106 D HN 0.093 nan 8.370 nan 0.000 0.537 107 A N 0.841 123.554 122.820 -0.179 0.000 1.999 107 A HA 0.448 4.768 4.320 0.000 0.000 0.190 107 A C 1.232 178.730 177.584 -0.143 0.000 1.737 107 A CA 0.746 52.575 52.037 -0.347 0.000 1.257 107 A CB 0.079 18.585 19.000 -0.824 0.000 1.401 107 A HN 0.259 nan 8.150 nan 0.000 0.430 108 D N -1.110 119.255 120.400 -0.060 0.000 3.429 108 D HA -0.231 4.409 4.640 0.000 0.000 0.200 108 D C 0.886 177.176 176.300 -0.016 0.000 1.351 108 D CA 2.399 56.386 54.000 -0.021 0.000 2.227 108 D CB -1.281 39.504 40.800 -0.026 0.000 1.277 108 D HN 0.439 nan 8.370 nan 0.000 0.455 109 K N -0.110 120.270 120.400 -0.033 0.000 2.437 109 K HA 0.353 4.673 4.320 0.000 0.000 0.205 109 K C -0.145 176.448 176.600 -0.012 0.000 1.026 109 K CA -0.089 56.187 56.287 -0.020 0.000 1.153 109 K CB 0.713 33.198 32.500 -0.024 0.000 0.863 109 K HN 0.252 nan 8.250 nan 0.000 0.502 110 L N 0.085 121.305 121.223 -0.005 0.000 2.341 110 L HA 0.428 4.768 4.340 0.000 0.000 0.267 110 L C -0.324 176.600 176.870 0.090 0.000 1.009 110 L CA -0.826 54.035 54.840 0.034 0.000 0.819 110 L CB 2.189 44.260 42.059 0.019 0.000 1.323 110 L HN -0.127 nan 8.230 nan 0.000 0.425 111 S N 0.584 116.332 115.700 0.081 0.000 2.568 111 S HA 0.610 5.080 4.470 0.000 0.000 0.293 111 S C -0.814 173.818 174.600 0.054 0.000 1.089 111 S CA -0.657 57.581 58.200 0.062 0.000 0.945 111 S CB 2.538 65.750 63.200 0.020 0.000 1.077 111 S HN 0.446 nan 8.310 nan 0.000 0.485 112 V N 2.231 122.155 119.914 0.016 0.000 2.398 112 V HA 0.722 4.843 4.120 0.000 0.000 0.286 112 V C -1.057 175.019 176.094 -0.029 0.000 1.026 112 V CA -0.542 61.747 62.300 -0.018 0.000 0.868 112 V CB 0.498 32.276 31.823 -0.076 0.000 0.982 112 V HN 0.765 nan 8.190 nan 0.000 0.443 113 L N 4.428 125.630 121.223 -0.035 0.000 2.322 113 L HA 0.699 5.039 4.340 0.000 0.000 0.269 113 L C 0.201 177.042 176.870 -0.049 0.000 1.012 113 L CA -0.615 54.196 54.840 -0.048 0.000 0.815 113 L CB 2.083 44.106 42.059 -0.059 0.000 1.295 113 L HN 0.751 nan 8.230 nan 0.000 0.438 114 S N 1.152 116.820 115.700 -0.053 0.000 2.594 114 S HA 0.585 5.055 4.470 0.000 0.000 0.322 114 S C -0.822 173.750 174.600 -0.046 0.000 1.085 114 S CA -0.512 57.664 58.200 -0.038 0.000 1.116 114 S CB 0.763 63.949 63.200 -0.024 0.000 0.979 114 S HN 0.306 nan 8.310 nan 0.000 0.465 115 V N 4.852 124.743 119.914 -0.038 0.000 2.370 115 V HA 0.372 4.492 4.120 0.000 0.000 0.283 115 V C 0.018 176.121 176.094 0.015 0.000 1.023 115 V CA -0.971 61.309 62.300 -0.032 0.000 0.857 115 V CB 1.535 33.330 31.823 -0.047 0.000 0.985 115 V HN 0.838 nan 8.190 nan 0.000 0.443 116 D N 3.579 124.023 120.400 0.072 0.000 2.348 116 D HA 0.194 4.834 4.640 0.000 0.000 0.253 116 D C 0.025 176.373 176.300 0.081 0.000 1.161 116 D CA 0.214 54.271 54.000 0.096 0.000 0.876 116 D CB 1.942 42.843 40.800 0.168 0.000 1.160 116 D HN 0.276 nan 8.370 nan 0.000 0.459 117 V N 3.479 123.423 119.914 0.049 0.000 3.070 117 V HA 0.393 4.513 4.120 0.000 0.000 0.345 117 V C 1.055 177.173 176.094 0.040 0.000 1.403 117 V CA 0.804 63.129 62.300 0.041 0.000 1.155 117 V CB -0.622 31.211 31.823 0.017 0.000 1.140 117 V HN 0.886 nan 8.190 nan 0.000 0.505 118 A N 0.673 123.517 122.820 0.041 0.000 1.345 118 A HA -0.386 3.934 4.320 0.000 0.000 0.221 118 A C 2.030 179.627 177.584 0.023 0.000 0.422 118 A CA 2.514 54.570 52.037 0.031 0.000 1.098 118 A CB -2.275 16.746 19.000 0.034 0.000 1.468 118 A HN 1.292 nan 8.150 nan 0.000 0.722 119 T N -0.633 113.934 114.554 0.022 0.000 2.995 119 T HA 0.327 4.677 4.350 0.000 0.000 0.269 119 T C 0.568 175.274 174.700 0.011 0.000 1.091 119 T CA 1.920 64.029 62.100 0.016 0.000 1.128 119 T CB -0.439 68.438 68.868 0.016 0.000 0.891 119 T HN 1.759 nan 8.240 nan 0.000 0.492 120 E N -1.022 119.185 120.200 0.012 0.000 2.435 120 E HA 0.443 4.794 4.350 0.000 0.000 0.277 120 E C -1.909 174.698 176.600 0.011 0.000 1.106 120 E CA -1.356 55.048 56.400 0.008 0.000 0.868 120 E CB 0.786 30.486 29.700 0.000 0.000 1.454 120 E HN 0.043 nan 8.360 nan 0.000 0.452 121 K N 1.092 121.496 120.400 0.006 0.000 2.323 121 K HA 0.508 4.828 4.320 0.000 0.000 0.259 121 K C -0.853 175.743 176.600 -0.007 0.000 0.947 121 K CA -0.585 55.706 56.287 0.007 0.000 0.819 121 K CB 1.535 34.042 32.500 0.012 0.000 1.109 121 K HN 0.322 nan 8.250 nan 0.000 0.429 122 L N 2.407 123.622 121.223 -0.014 0.000 2.317 122 L HA 0.375 4.715 4.340 0.000 0.000 0.281 122 L C -0.109 176.742 176.870 -0.032 0.000 1.024 122 L CA -0.824 53.999 54.840 -0.027 0.000 0.810 122 L CB 1.668 43.704 42.059 -0.038 0.000 1.240 122 L HN 0.556 nan 8.230 nan 0.000 0.427 123 Q N 4.231 124.011 119.800 -0.034 0.000 2.398 123 Q HA 0.516 4.856 4.340 0.000 0.000 0.251 123 Q C -1.156 174.819 176.000 -0.041 0.000 0.999 123 Q CA -0.683 55.098 55.803 -0.037 0.000 0.874 123 Q CB 1.357 30.074 28.738 -0.035 0.000 1.215 123 Q HN 0.606 nan 8.270 nan 0.000 0.470 124 I N 1.800 122.344 120.570 -0.043 0.000 2.569 124 I HA 0.538 4.708 4.170 0.000 0.000 0.296 124 I C -1.446 174.656 176.117 -0.024 0.000 1.028 124 I CA -0.791 60.483 61.300 -0.043 0.000 1.082 124 I CB 2.037 39.999 38.000 -0.063 0.000 1.264 124 I HN 0.282 nan 8.210 nan 0.000 0.429 125 V N 5.970 125.885 119.914 0.001 0.000 2.407 125 V HA 0.456 4.576 4.120 0.000 0.000 0.278 125 V C -0.182 175.938 176.094 0.043 0.000 1.037 125 V CA -0.261 62.066 62.300 0.045 0.000 0.900 125 V CB 0.976 32.865 31.823 0.111 0.000 0.983 125 V HN 0.994 nan 8.190 nan 0.000 0.459 126 C N 3.493 122.816 119.300 0.039 0.000 2.626 126 C HA 0.776 5.236 4.460 0.000 0.000 0.310 126 C C 1.185 176.195 174.990 0.032 0.000 1.191 126 C CA 0.129 59.163 59.018 0.026 0.000 1.517 126 C CB 1.197 28.933 27.740 -0.007 0.000 2.102 126 C HN 1.025 nan 8.230 nan 0.000 0.479 127 G N 2.684 111.503 108.800 0.031 0.000 3.192 127 G HA2 0.465 4.426 3.960 0.000 0.000 0.239 127 G HA3 0.465 4.426 3.960 0.000 0.000 0.239 127 G C 0.610 175.510 174.900 0.001 0.000 1.084 127 G CA 0.728 45.838 45.100 0.016 0.000 0.784 127 G HN 1.355 nan 8.290 nan 0.000 0.540 128 A N 1.959 124.778 122.820 -0.001 0.000 2.548 128 A HA 0.416 4.736 4.320 0.000 0.000 0.247 128 A C -0.195 177.381 177.584 -0.013 0.000 1.067 128 A CA -0.537 51.494 52.037 -0.011 0.000 0.757 128 A CB 0.651 19.642 19.000 -0.015 0.000 0.996 128 A HN 0.179 nan 8.150 nan 0.000 0.504 129 P HA -0.144 nan 4.420 nan 0.000 0.221 129 P C 0.664 177.956 177.300 -0.014 0.000 1.150 129 P CA 1.206 64.299 63.100 -0.012 0.000 0.800 129 P CB 0.035 31.729 31.700 -0.011 0.000 0.787 130 N N -0.022 118.668 118.700 -0.017 0.000 2.398 130 N HA -0.011 4.729 4.740 0.000 0.000 0.188 130 N C 0.474 175.968 175.510 -0.027 0.000 1.122 130 N CA -0.072 52.966 53.050 -0.019 0.000 0.866 130 N CB -0.817 37.659 38.487 -0.019 0.000 0.970 130 N HN 0.004 nan 8.380 nan 0.000 0.462 131 V N 1.101 120.997 119.914 -0.031 0.000 2.715 131 V HA 0.166 4.286 4.120 0.000 0.000 0.299 131 V C -0.335 175.732 176.094 -0.045 0.000 1.054 131 V CA 0.238 62.512 62.300 -0.044 0.000 1.077 131 V CB 0.918 32.713 31.823 -0.047 0.000 0.972 131 V HN 0.219 nan 8.190 nan 0.000 0.484 132 E N 3.358 123.522 120.200 -0.060 0.000 2.412 132 E HA 0.582 4.932 4.350 0.000 0.000 0.279 132 E C -0.610 175.931 176.600 -0.099 0.000 0.984 132 E CA -0.372 55.991 56.400 -0.061 0.000 0.788 132 E CB 2.073 31.749 29.700 -0.040 0.000 1.277 132 E HN 0.887 nan 8.360 nan 0.000 0.455 133 A N -0.082 122.680 122.820 -0.098 0.000 2.445 133 A HA 0.502 4.822 4.320 0.000 0.000 0.242 133 A C 1.153 178.654 177.584 -0.139 0.000 1.075 133 A CA 1.145 53.092 52.037 -0.150 0.000 0.777 133 A CB -0.232 18.714 19.000 -0.090 0.000 1.013 133 A HN 0.956 nan 8.150 nan 0.000 0.493 134 G N 0.400 109.037 108.800 -0.271 0.000 2.217 134 G HA2 -0.211 3.749 3.960 0.000 0.000 0.246 134 G HA3 -0.211 3.749 3.960 0.000 0.000 0.246 134 G C 0.245 175.156 174.900 0.018 0.000 0.990 134 G CA 0.496 45.585 45.100 -0.018 0.000 0.627 134 G HN 0.928 nan 8.290 nan 0.000 0.522 135 Q N 0.348 120.058 119.800 -0.150 0.000 2.299 135 Q HA 0.573 4.913 4.340 0.000 0.000 0.246 135 Q C -0.045 175.931 176.000 -0.041 0.000 0.935 135 Q CA -0.032 55.736 55.803 -0.058 0.000 0.887 135 Q CB 1.056 29.745 28.738 -0.080 0.000 1.223 135 Q HN 0.267 nan 8.270 nan 0.000 0.439 136 K N 1.248 121.681 120.400 0.055 0.000 2.185 136 K HA 0.567 4.887 4.320 0.000 0.000 0.269 136 K C -1.197 175.385 176.600 -0.031 0.000 0.987 136 K CA -0.391 55.945 56.287 0.081 0.000 0.865 136 K CB 1.751 34.334 32.500 0.140 0.000 1.090 136 K HN 0.311 nan 8.250 nan 0.000 0.450 137 V N 2.700 122.580 119.914 -0.056 0.000 3.181 137 V HA 0.463 4.583 4.120 0.000 0.000 0.308 137 V C -1.626 174.391 176.094 -0.130 0.000 1.214 137 V CA -0.881 61.348 62.300 -0.119 0.000 1.053 137 V CB 2.353 34.111 31.823 -0.109 0.000 1.069 137 V HN 0.462 nan 8.190 nan 0.000 0.441 138 V N 5.319 125.113 119.914 -0.200 0.000 2.370 138 V HA 0.745 4.865 4.120 0.000 0.000 0.279 138 V C -0.467 175.551 176.094 -0.127 0.000 1.029 138 V CA 0.246 62.427 62.300 -0.198 0.000 0.870 138 V CB 1.445 32.986 31.823 -0.470 0.000 0.984 138 V HN 1.413 nan 8.190 nan 0.000 0.451 139 V N 5.801 125.669 119.914 -0.077 0.000 2.483 139 V HA 0.928 5.048 4.120 0.000 0.000 0.295 139 V C 0.373 176.378 176.094 -0.148 0.000 1.035 139 V CA -0.014 62.228 62.300 -0.097 0.000 0.896 139 V CB 1.444 33.214 31.823 -0.089 0.000 0.986 139 V HN 1.470 nan 8.190 nan 0.000 0.447 140 A N 5.470 128.147 122.820 -0.239 0.000 2.506 140 A HA 0.499 4.819 4.320 0.000 0.000 0.320 140 A C 0.436 177.792 177.584 -0.380 0.000 1.424 140 A CA -0.547 51.175 52.037 -0.524 0.000 1.044 140 A CB -0.391 18.307 19.000 -0.503 0.000 1.140 140 A HN 0.965 nan 8.150 nan 0.000 0.538 141 K N 0.974 121.177 120.400 -0.329 0.000 2.187 141 K HA 0.291 4.611 4.320 0.000 0.000 0.247 141 K C 0.053 176.525 176.600 -0.214 0.000 1.019 141 K CA -0.496 55.664 56.287 -0.212 0.000 0.893 141 K CB 0.561 32.976 32.500 -0.142 0.000 1.025 141 K HN 0.392 nan 8.250 nan 0.000 0.500 142 V N 1.762 121.584 119.914 -0.152 0.000 2.617 142 V HA 0.014 4.134 4.120 0.000 0.000 0.304 142 V C 1.390 177.409 176.094 -0.124 0.000 1.040 142 V CA 2.003 64.223 62.300 -0.133 0.000 1.149 142 V CB 0.075 31.842 31.823 -0.094 0.000 0.914 142 V HN 1.134 nan 8.190 nan 0.000 0.487 143 G N 3.724 112.450 108.800 -0.124 0.000 2.313 143 G HA2 -0.098 3.862 3.960 0.000 0.000 0.215 143 G HA3 -0.098 3.862 3.960 0.000 0.000 0.215 143 G C 0.546 175.380 174.900 -0.110 0.000 1.023 143 G CA 0.063 45.103 45.100 -0.099 0.000 0.626 143 G HN 1.564 nan 8.290 nan 0.000 0.503 144 A N 0.589 123.297 122.820 -0.188 0.000 2.520 144 A HA 0.595 4.916 4.320 0.000 0.000 0.235 144 A C 1.053 178.572 177.584 -0.107 0.000 1.065 144 A CA 0.942 52.834 52.037 -0.242 0.000 0.764 144 A CB 0.221 18.821 19.000 -0.667 0.000 1.002 144 A HN 1.951 nan 8.150 nan 0.000 0.502 148 S N 0.352 116.137 115.700 0.141 0.000 2.603 148 S HA 0.449 4.920 4.470 0.000 0.000 0.229 148 S C 1.108 175.789 174.600 0.135 0.000 0.972 148 S CA 0.834 59.121 58.200 0.144 0.000 0.935 148 S CB -0.419 62.906 63.200 0.209 0.000 0.769 148 S HN 0.729 nan 8.310 nan 0.000 0.536 152 I N 4.760 125.228 120.570 -0.170 0.000 2.741 152 I HA 0.245 4.415 4.170 0.000 0.000 0.288 152 I C 0.472 176.497 176.117 -0.154 0.000 1.192 152 I CA 0.683 61.853 61.300 -0.217 0.000 1.426 152 I CB 0.015 37.860 38.000 -0.259 0.000 1.367 152 I HN 0.555 nan 8.210 nan 0.000 0.563 153 K N 3.666 123.980 120.400 -0.143 0.000 2.395 153 K HA 0.294 4.614 4.320 0.000 0.000 0.245 153 K C -0.772 175.778 176.600 -0.085 0.000 1.017 153 K CA -0.857 55.375 56.287 -0.092 0.000 0.852 153 K CB 1.196 33.661 32.500 -0.058 0.000 1.311 153 K HN 0.305 nan 8.250 nan 0.000 0.452 154 D N 1.670 122.036 120.400 -0.057 0.000 2.541 154 D HA 0.171 4.811 4.640 0.000 0.000 0.231 154 D C 0.117 176.402 176.300 -0.027 0.000 1.163 154 D CA 0.260 54.233 54.000 -0.044 0.000 1.077 154 D CB -0.192 40.589 40.800 -0.032 0.000 1.110 154 D HN 0.479 nan 8.370 nan 0.000 0.499 155 A N 2.449 125.250 122.820 -0.032 0.000 2.372 155 A HA 0.497 4.817 4.320 0.000 0.000 0.271 155 A C 0.366 177.966 177.584 0.028 0.000 1.470 155 A CA -0.243 51.798 52.037 0.007 0.000 0.827 155 A CB 0.585 19.587 19.000 0.004 0.000 1.405 155 A HN 0.446 nan 8.150 nan 0.000 0.536 156 E N -1.594 118.648 120.200 0.069 0.000 2.506 156 E HA 0.411 4.761 4.350 0.000 0.000 0.308 156 E C -2.432 174.241 176.600 0.122 0.000 0.931 156 E CA -0.473 55.971 56.400 0.074 0.000 0.800 156 E CB 0.896 30.629 29.700 0.055 0.000 1.292 156 E HN 0.364 nan 8.360 nan 0.000 0.401 157 L N 4.973 126.284 121.223 0.146 0.000 2.294 157 L HA 0.486 4.826 4.340 0.000 0.000 0.283 157 L C 0.324 177.330 176.870 0.226 0.000 1.015 157 L CA -0.018 54.930 54.840 0.180 0.000 0.831 157 L CB 0.858 43.042 42.059 0.209 0.000 1.217 157 L HN 0.635 nan 8.230 nan 0.000 0.420 158 R N 3.572 124.151 120.500 0.132 0.000 3.251 158 R HA -0.269 4.071 4.340 0.000 0.000 0.249 158 R C 0.997 177.426 176.300 0.215 0.000 0.949 158 R CA 0.650 56.822 56.100 0.119 0.000 0.645 158 R CB -1.713 28.576 30.300 -0.018 0.000 1.065 158 R HN 1.137 nan 8.270 nan 0.000 0.452 159 G N -1.398 107.482 108.800 0.134 0.000 2.850 159 G HA2 -0.322 3.638 3.960 0.000 0.000 0.207 159 G HA3 -0.322 3.638 3.960 0.000 0.000 0.207 159 G C 0.086 175.009 174.900 0.037 0.000 1.302 159 G CA -0.022 45.130 45.100 0.087 0.000 0.832 159 G HN 0.828 nan 8.290 nan 0.000 0.543 160 V N 2.118 122.035 119.914 0.005 0.000 2.546 160 V HA 0.813 4.933 4.120 0.000 0.000 0.284 160 V C 0.786 176.876 176.094 -0.007 0.000 1.050 160 V CA 0.368 62.631 62.300 -0.063 0.000 0.981 160 V CB 1.006 32.698 31.823 -0.218 0.000 0.990 160 V HN 2.034 nan 8.190 nan 0.000 0.474 161 A N 4.867 127.678 122.820 -0.016 0.000 2.445 161 A HA 0.576 4.896 4.320 0.000 0.000 0.242 161 A C 0.426 178.004 177.584 -0.010 0.000 1.075 161 A CA 0.499 52.533 52.037 -0.005 0.000 0.777 161 A CB 0.539 19.531 19.000 -0.013 0.000 1.013 161 A HN 1.617 nan 8.150 nan 0.000 0.493 162 S N 0.737 116.433 115.700 -0.007 0.000 2.779 162 S HA 0.505 4.975 4.470 0.000 0.000 0.293 162 S C -0.738 173.833 174.600 -0.048 0.000 1.150 162 S CA -0.465 57.722 58.200 -0.021 0.000 1.057 162 S CB 0.731 63.931 63.200 -0.000 0.000 1.021 162 S HN 0.693 nan 8.310 nan 0.000 0.485 163 S N 3.655 119.320 115.700 -0.058 0.000 2.457 163 S HA 0.753 5.223 4.470 0.000 0.000 0.216 163 S C 0.310 174.852 174.600 -0.096 0.000 1.392 163 S CA -0.020 58.136 58.200 -0.073 0.000 1.102 163 S CB 0.375 63.541 63.200 -0.056 0.000 1.114 163 S HN 1.402 nan 8.310 nan 0.000 0.484 167 C N 3.961 123.217 119.300 -0.073 0.000 2.520 167 C HA 0.762 5.222 4.460 0.000 0.000 0.376 167 C C 1.192 176.141 174.990 -0.068 0.000 1.268 167 C CA -0.065 58.925 59.018 -0.046 0.000 2.414 167 C CB 1.201 28.921 27.740 -0.034 0.000 2.521 167 C HN 0.926 nan 8.230 nan 0.000 0.618 171 E N 1.567 121.823 120.200 0.093 0.000 2.097 171 E HA -0.092 4.258 4.350 0.000 0.000 0.196 171 E C 1.396 178.059 176.600 0.104 0.000 1.000 171 E CA 1.056 57.539 56.400 0.139 0.000 0.804 171 E CB 0.015 29.804 29.700 0.148 0.000 0.740 171 E HN 0.106 nan 8.360 nan 0.000 0.454 172 L N -1.059 120.191 121.223 0.045 0.000 2.622 172 L HA 0.134 4.475 4.340 0.000 0.000 0.233 172 L C 1.355 178.286 176.870 0.103 0.000 1.156 172 L CA 1.492 56.361 54.840 0.048 0.000 0.866 172 L CB -0.912 41.128 42.059 -0.031 0.000 0.980 172 L HN 0.368 nan 8.230 nan 0.000 0.448 173 G N -0.693 108.146 108.800 0.065 0.000 2.154 173 G HA2 -0.223 3.737 3.960 0.000 0.000 0.186 173 G HA3 -0.223 3.737 3.960 0.000 0.000 0.186 173 G C 0.068 174.998 174.900 0.050 0.000 1.000 173 G CA -0.199 44.929 45.100 0.046 0.000 0.664 173 G HN 0.205 nan 8.290 nan 0.000 0.513 174 L N 1.565 122.822 121.223 0.056 0.000 2.477 174 L HA 0.453 4.793 4.340 0.000 0.000 0.272 174 L C 0.126 177.017 176.870 0.035 0.000 1.157 174 L CA -0.957 53.912 54.840 0.049 0.000 0.889 174 L CB 0.824 42.910 42.059 0.046 0.000 1.158 174 L HN -0.009 nan 8.230 nan 0.000 0.473 175 P HA -0.093 nan 4.420 nan 0.000 0.213 175 P C -0.433 176.879 177.300 0.020 0.000 1.170 175 P CA 1.199 64.312 63.100 0.021 0.000 0.902 175 P CB 0.158 31.869 31.700 0.019 0.000 0.789 176 N N -0.714 117.998 118.700 0.020 0.000 2.518 176 N HA 0.413 5.153 4.740 0.000 0.000 0.283 176 N C -0.534 174.987 175.510 0.018 0.000 1.119 176 N CA -0.336 52.725 53.050 0.017 0.000 0.983 176 N CB 0.319 38.816 38.487 0.016 0.000 1.139 176 N HN 0.011 nan 8.380 nan 0.000 0.465 177 A N 2.416 125.245 122.820 0.015 0.000 2.492 177 A HA 0.331 4.651 4.320 0.000 0.000 0.254 177 A C -1.942 175.650 177.584 0.013 0.000 1.091 177 A CA -0.680 51.365 52.037 0.013 0.000 0.768 177 A CB -0.559 18.447 19.000 0.011 0.000 1.028 177 A HN 0.507 nan 8.150 nan 0.000 0.498 178 P HA 0.317 nan 4.420 nan 0.000 0.281 178 P C 0.664 177.969 177.300 0.008 0.000 1.249 178 P CA -0.494 62.613 63.100 0.012 0.000 0.810 178 P CB 0.825 32.532 31.700 0.011 0.000 1.008 179 Q N 1.355 121.160 119.800 0.008 0.000 2.061 179 Q HA -0.195 4.146 4.340 0.000 0.000 0.204 179 Q C 0.460 176.463 176.000 0.004 0.000 0.984 179 Q CA 1.642 57.448 55.803 0.007 0.000 0.846 179 Q CB -0.438 28.304 28.738 0.007 0.000 0.902 179 Q HN 0.446 nan 8.270 nan 0.000 0.421 180 E N 0.026 120.229 120.200 0.004 0.000 2.130 180 E HA 0.123 4.473 4.350 0.000 0.000 0.284 180 E C -0.584 176.015 176.600 -0.002 0.000 1.018 180 E CA 0.114 56.514 56.400 0.000 0.000 0.817 180 E CB 0.834 30.534 29.700 -0.000 0.000 1.078 180 E HN 0.207 nan 8.360 nan 0.000 0.396 181 K N 3.046 123.443 120.400 -0.004 0.000 2.372 181 K HA 0.237 4.557 4.320 0.000 0.000 0.200 181 K C 0.804 177.398 176.600 -0.010 0.000 1.022 181 K CA 0.051 56.334 56.287 -0.006 0.000 1.125 181 K CB 0.952 33.448 32.500 -0.006 0.000 0.855 181 K HN 0.629 nan 8.250 nan 0.000 0.524 182 G N 1.647 110.440 108.800 -0.012 0.000 2.486 182 G HA2 0.223 4.183 3.960 0.000 0.000 0.272 182 G HA3 0.223 4.183 3.960 0.000 0.000 0.272 182 G C 0.368 175.256 174.900 -0.020 0.000 1.426 182 G CA -0.495 44.595 45.100 -0.016 0.000 1.058 182 G HN 0.144 nan 8.290 nan 0.000 0.531 186 L N 2.912 124.064 121.223 -0.118 0.000 2.439 186 L HA 0.664 5.004 4.340 0.000 0.000 0.261 186 L C 1.032 177.931 176.870 0.048 0.000 1.153 186 L CA -0.178 54.578 54.840 -0.141 0.000 0.808 186 L CB 1.565 43.344 42.059 -0.467 0.000 1.126 186 L HN 0.862 nan 8.230 nan 0.000 0.460 187 S N -1.117 114.699 115.700 0.193 0.000 2.632 187 S HA 0.105 4.575 4.470 0.000 0.000 0.267 187 S C 0.402 175.137 174.600 0.225 0.000 1.276 187 S CA -0.672 57.641 58.200 0.189 0.000 0.998 187 S CB 1.200 64.508 63.200 0.180 0.000 0.953 187 S HN 0.613 nan 8.310 nan 0.000 0.547 188 D N 0.484 120.970 120.400 0.143 0.000 2.311 188 D HA -0.108 4.532 4.640 0.000 0.000 0.212 188 D C 1.431 177.798 176.300 0.112 0.000 0.972 188 D CA 1.046 55.118 54.000 0.120 0.000 0.887 188 D CB -0.203 40.640 40.800 0.072 0.000 0.915 188 D HN 0.702 nan 8.370 nan 0.000 0.497 189 D N -0.577 119.884 120.400 0.102 0.000 2.149 189 D HA -0.198 4.442 4.640 0.000 0.000 0.194 189 D C 0.119 176.403 176.300 -0.026 0.000 1.001 189 D CA 0.684 54.686 54.000 0.003 0.000 0.849 189 D CB 0.013 40.776 40.800 -0.061 0.000 0.939 189 D HN 0.213 nan 8.370 nan 0.000 0.449 190 Y N 0.604 120.923 120.300 0.031 0.000 2.578 190 Y HA 0.041 4.591 4.550 0.000 0.000 0.339 190 Y C 0.789 176.710 175.900 0.035 0.000 1.231 190 Y CA 0.378 58.502 58.100 0.039 0.000 1.461 190 Y CB 0.667 39.167 38.460 0.067 0.000 1.323 190 Y HN -0.280 nan 8.280 nan 0.000 0.590 191 T N 2.922 117.580 114.554 0.174 0.000 2.771 191 T HA 0.360 4.710 4.350 0.000 0.000 0.281 191 T C -0.471 174.303 174.700 0.123 0.000 0.982 191 T CA -0.790 61.373 62.100 0.105 0.000 0.978 191 T CB 0.801 69.700 68.868 0.051 0.000 0.930 191 T HN 0.310 nan 8.240 nan 0.000 0.447 192 V N 3.423 123.394 119.914 0.094 0.000 2.673 192 V HA 0.390 4.510 4.120 0.000 0.000 0.303 192 V C 1.609 177.748 176.094 0.075 0.000 1.046 192 V CA 1.570 63.926 62.300 0.093 0.000 1.126 192 V CB 0.347 32.216 31.823 0.077 0.000 0.934 192 V HN 1.269 nan 8.190 nan 0.000 0.487 193 G N 3.400 112.248 108.800 0.080 0.000 2.284 193 G HA2 -0.227 3.733 3.960 0.000 0.000 0.230 193 G HA3 -0.227 3.733 3.960 0.000 0.000 0.230 193 G C 0.304 175.251 174.900 0.079 0.000 1.021 193 G CA 0.208 45.348 45.100 0.067 0.000 0.619 193 G HN 0.628 nan 8.290 nan 0.000 0.510 194 Q N 1.009 120.865 119.800 0.093 0.000 2.340 194 Q HA 0.509 4.849 4.340 0.000 0.000 0.249 194 Q C 0.671 176.750 176.000 0.133 0.000 0.957 194 Q CA 0.374 56.237 55.803 0.099 0.000 0.882 194 Q CB 1.071 29.864 28.738 0.091 0.000 1.235 194 Q HN 0.349 nan 8.270 nan 0.000 0.439 195 S N 1.206 116.983 115.700 0.128 0.000 2.562 195 S HA -0.004 4.466 4.470 0.000 0.000 0.281 195 S C 0.459 175.157 174.600 0.163 0.000 1.333 195 S CA -0.292 58.010 58.200 0.171 0.000 1.052 195 S CB 0.293 63.595 63.200 0.171 0.000 0.884 195 S HN 0.605 nan 8.310 nan 0.000 0.506 196 F N 4.903 124.860 119.950 0.010 0.000 2.234 196 F HA 0.321 4.848 4.527 0.000 0.000 0.296 196 F C 0.075 175.714 175.800 -0.268 0.000 1.089 196 F CA 0.392 58.288 58.000 -0.172 0.000 1.343 196 F CB 0.029 38.784 39.000 -0.408 0.000 1.040 196 F HN 0.541 nan 8.300 nan 0.000 0.498 197 F N 1.199 121.189 119.950 0.066 0.000 2.399 197 F HA 0.297 4.825 4.527 0.000 0.000 0.328 197 F C 0.780 176.561 175.800 -0.032 0.000 1.084 197 F CA -1.162 56.809 58.000 -0.050 0.000 1.053 197 F CB 0.332 39.357 39.000 0.042 0.000 1.209 197 F HN -0.146 nan 8.300 nan 0.000 0.502 198 E N 0.000 120.294 120.200 0.157 0.000 2.725 198 E HA 0.000 4.350 4.350 0.000 0.000 0.291 198 E CA 0.000 56.446 56.400 0.077 0.000 0.976 198 E CB 0.000 29.722 29.700 0.036 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440