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_D 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 0.000 175.577 175.510 0.112 0.000 1.280 2 N CA 0.000 53.097 53.050 0.078 0.000 0.885 2 N CB 0.000 38.537 38.487 0.083 0.000 1.341 3 L N 0.986 122.285 121.223 0.125 0.000 2.376 3 L HA 0.653 4.993 4.340 -0.000 0.000 0.275 3 L C -1.614 175.396 176.870 0.234 0.000 0.987 3 L CA -0.495 54.446 54.840 0.167 0.000 0.828 3 L CB 1.115 43.231 42.059 0.095 0.000 1.249 3 L HN 0.579 nan 8.230 nan 0.000 0.409 4 F N 5.635 125.711 119.950 0.210 0.000 2.450 4 F HA 0.662 5.189 4.527 -0.000 0.000 0.332 4 F C -1.558 174.479 175.800 0.395 0.000 1.093 4 F CA -0.315 57.837 58.000 0.253 0.000 1.003 4 F CB 1.353 40.477 39.000 0.208 0.000 1.151 4 F HN 0.574 nan 8.300 nan 0.000 0.474 5 Y N 5.715 125.889 120.300 -0.211 0.000 2.436 5 Y HA 0.333 4.883 4.550 -0.000 0.000 0.327 5 Y C -1.725 174.054 175.900 -0.203 0.000 1.138 5 Y CA -1.192 56.901 58.100 -0.012 0.000 1.042 5 Y CB 1.263 39.711 38.460 -0.021 0.000 1.302 5 Y HN 0.638 nan 8.280 nan 0.000 0.439 6 N N 6.080 124.456 118.700 -0.540 0.000 2.839 6 N HA 0.111 4.851 4.740 -0.000 0.000 0.230 6 N C 0.213 175.455 175.510 -0.446 0.000 1.388 6 N CA -0.131 52.674 53.050 -0.409 0.000 0.747 6 N CB 1.009 39.440 38.487 -0.094 0.000 1.411 6 N HN 0.957 nan 8.380 nan 0.000 0.556 7 K N 1.489 121.450 120.400 -0.733 0.000 1.990 7 K HA -0.229 4.091 4.320 -0.000 0.000 0.225 7 K C 1.459 177.949 176.600 -0.183 0.000 1.053 7 K CA 2.281 58.309 56.287 -0.431 0.000 0.982 7 K CB 0.069 32.421 32.500 -0.248 0.000 0.734 7 K HN 0.469 nan 8.250 nan 0.000 0.448 8 E N 0.379 120.502 120.200 -0.128 0.000 2.130 8 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 8 E C 1.731 178.303 176.600 -0.047 0.000 0.998 8 E CA 1.724 58.083 56.400 -0.068 0.000 0.806 8 E CB -0.469 29.200 29.700 -0.052 0.000 0.738 8 E HN 0.477 nan 8.360 nan 0.000 0.459 9 A N 0.592 123.386 122.820 -0.043 0.000 1.984 9 A HA 0.194 4.513 4.320 -0.000 0.000 0.214 9 A C 2.324 179.922 177.584 0.023 0.000 1.173 9 A CA 0.978 53.013 52.037 -0.003 0.000 0.673 9 A CB 0.279 19.292 19.000 0.021 0.000 0.830 9 A HN 0.158 nan 8.150 nan 0.000 0.453 10 V N -2.239 117.699 119.914 0.040 0.000 3.137 10 V HA 0.524 4.644 4.120 -0.000 0.000 0.236 10 V C 0.982 177.104 176.094 0.048 0.000 1.260 10 V CA 0.736 63.085 62.300 0.082 0.000 1.244 10 V CB 0.236 32.184 31.823 0.208 0.000 1.016 10 V HN 0.929 nan 8.190 nan 0.000 0.477 11 G N -0.126 108.669 108.800 -0.010 0.000 2.352 11 G HA2 0.165 4.125 3.960 -0.000 0.000 0.302 11 G HA3 0.165 4.125 3.960 -0.000 0.000 0.302 11 G C -1.875 172.979 174.900 -0.077 0.000 1.370 11 G CA -0.272 44.808 45.100 -0.034 0.000 0.918 11 G HN -0.059 nan 8.290 nan 0.000 0.610 12 D N 0.209 120.599 120.400 -0.017 0.000 2.671 12 D HA 0.406 5.045 4.640 -0.000 0.000 0.228 12 D C 0.007 176.382 176.300 0.124 0.000 1.102 12 D CA 0.281 54.343 54.000 0.103 0.000 1.044 12 D CB 0.061 40.914 40.800 0.088 0.000 1.113 12 D HN 0.370 nan 8.370 nan 0.000 0.480 13 V N 1.684 121.663 119.914 0.108 0.000 2.524 13 V HA 0.559 4.679 4.120 -0.000 0.000 0.297 13 V C 0.116 176.174 176.094 -0.060 0.000 1.035 13 V CA -1.301 60.942 62.300 -0.094 0.000 0.867 13 V CB 1.588 33.183 31.823 -0.380 0.000 1.004 13 V HN 0.402 nan 8.190 nan 0.000 0.426 14 A N 5.075 127.866 122.820 -0.049 0.000 2.354 14 A HA 0.768 5.088 4.320 -0.000 0.000 0.281 14 A C -0.780 176.735 177.584 -0.114 0.000 1.174 14 A CA -0.014 52.029 52.037 0.011 0.000 0.828 14 A CB -0.123 18.823 19.000 -0.089 0.000 1.099 14 A HN 0.607 nan 8.150 nan 0.000 0.516 15 F N 2.792 122.875 119.950 0.222 0.000 2.371 15 F HA 0.417 4.944 4.527 -0.000 0.000 0.363 15 F C -0.185 175.690 175.800 0.125 0.000 1.122 15 F CA -0.451 57.645 58.000 0.160 0.000 1.129 15 F CB 1.303 40.413 39.000 0.184 0.000 1.173 15 F HN 0.291 nan 8.300 nan 0.000 0.489 16 L N 4.731 126.097 121.223 0.239 0.000 2.272 16 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 16 L C -0.268 176.686 176.870 0.139 0.000 1.032 16 L CA -0.385 54.547 54.840 0.154 0.000 0.810 16 L CB 1.048 43.158 42.059 0.086 0.000 1.205 16 L HN 0.438 nan 8.230 nan 0.000 0.422 17 Q N 4.707 124.577 119.800 0.116 0.000 2.282 17 Q HA 0.655 4.995 4.340 -0.000 0.000 0.260 17 Q C -0.899 175.134 176.000 0.056 0.000 0.964 17 Q CA -0.391 55.459 55.803 0.078 0.000 0.880 17 Q CB 2.996 31.773 28.738 0.064 0.000 1.286 17 Q HN 0.510 nan 8.270 nan 0.000 0.445 18 I N 1.470 122.065 120.570 0.041 0.000 2.582 18 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 18 I C -0.677 175.453 176.117 0.022 0.000 1.066 18 I CA -0.795 60.524 61.300 0.030 0.000 1.053 18 I CB 2.274 40.290 38.000 0.027 0.000 1.241 18 I HN 0.449 nan 8.210 nan 0.000 0.421 19 N N 6.257 124.968 118.700 0.019 0.000 2.457 19 N HA 0.428 5.168 4.740 -0.000 0.000 0.250 19 N C -2.397 173.119 175.510 0.010 0.000 0.982 19 N CA -1.142 51.917 53.050 0.015 0.000 0.941 19 N CB 0.809 39.305 38.487 0.015 0.000 1.120 19 N HN 0.350 nan 8.380 nan 0.000 0.505 20 P HA -0.019 nan 4.420 nan 0.000 0.272 20 P C -0.151 177.147 177.300 -0.003 0.000 1.248 20 P CA -0.261 62.841 63.100 0.003 0.000 0.799 20 P CB 0.431 32.133 31.700 0.004 0.000 0.997 21 T N -0.600 113.948 114.554 -0.010 0.000 2.799 21 T HA 0.300 4.650 4.350 -0.000 0.000 0.286 21 T C -0.126 174.556 174.700 -0.031 0.000 0.973 21 T CA -0.566 61.520 62.100 -0.023 0.000 1.035 21 T CB 0.221 69.073 68.868 -0.027 0.000 0.932 21 T HN 0.279 nan 8.240 nan 0.000 0.469 22 E N 2.414 122.585 120.200 -0.048 0.000 2.790 22 E HA 0.716 5.066 4.350 -0.000 0.000 0.256 22 E C 0.758 177.290 176.600 -0.113 0.000 1.246 22 E CA -0.839 55.524 56.400 -0.061 0.000 1.041 22 E CB 0.754 30.419 29.700 -0.058 0.000 1.272 22 E HN 0.808 nan 8.360 nan 0.000 0.603 23 G N -0.522 108.196 108.800 -0.137 0.000 3.187 23 G HA2 0.268 4.228 3.960 -0.000 0.000 0.175 23 G HA3 0.268 4.228 3.960 -0.000 0.000 0.175 23 G C -1.187 173.582 174.900 -0.220 0.000 1.112 23 G CA -0.851 44.159 45.100 -0.150 0.000 0.821 23 G HN 0.466 nan 8.290 nan 0.000 0.636 24 E N 0.476 120.607 120.200 -0.115 0.000 2.868 24 E HA 0.039 4.389 4.350 -0.000 0.000 0.246 24 E C -1.116 175.496 176.600 0.019 0.000 0.962 24 E CA 0.662 57.023 56.400 -0.066 0.000 0.955 24 E CB -0.212 29.476 29.700 -0.020 0.000 0.903 24 E HN 0.430 nan 8.360 nan 0.000 0.524 25 Y N 2.456 122.690 120.300 -0.111 0.000 2.334 25 Y HA 0.273 4.822 4.550 -0.000 0.000 0.328 25 Y C 0.097 175.761 175.900 -0.392 0.000 1.130 25 Y CA -1.247 56.687 58.100 -0.276 0.000 1.163 25 Y CB 1.486 39.767 38.460 -0.297 0.000 1.207 25 Y HN 0.498 nan 8.280 nan 0.000 0.471 26 N N 1.781 120.255 118.700 -0.378 0.000 2.319 26 N HA 0.367 5.107 4.740 -0.000 0.000 0.305 26 N C -1.996 173.137 175.510 -0.629 0.000 1.103 26 N CA -0.788 52.061 53.050 -0.336 0.000 0.815 26 N CB 1.360 39.756 38.487 -0.152 0.000 1.288 26 N HN 0.355 nan 8.380 nan 0.000 0.493 27 Y N -0.027 120.269 120.300 -0.006 0.000 2.338 27 Y HA 0.419 4.969 4.550 -0.000 0.000 0.328 27 Y C -0.646 175.269 175.900 0.025 0.000 0.965 27 Y CA -1.042 57.049 58.100 -0.015 0.000 1.208 27 Y CB 1.159 39.626 38.460 0.011 0.000 1.132 27 Y HN 0.170 nan 8.280 nan 0.000 0.469 28 V N 2.983 122.983 119.914 0.142 0.000 2.350 28 V HA 0.375 4.495 4.120 -0.000 0.000 0.276 28 V C 0.150 176.433 176.094 0.315 0.000 1.028 28 V CA -0.552 61.876 62.300 0.213 0.000 0.860 28 V CB 1.328 33.308 31.823 0.263 0.000 0.990 28 V HN 0.804 nan 8.190 nan 0.000 0.453 29 T N 5.001 119.718 114.554 0.271 0.000 2.824 29 T HA 0.606 4.956 4.350 -0.000 0.000 0.280 29 T C -0.685 174.171 174.700 0.259 0.000 0.995 29 T CA -0.355 61.911 62.100 0.277 0.000 1.009 29 T CB 1.048 70.006 68.868 0.150 0.000 0.955 29 T HN 0.792 nan 8.240 nan 0.000 0.452 30 Q N 3.100 123.093 119.800 0.321 0.000 2.334 30 Q HA 0.499 4.839 4.340 -0.000 0.000 0.249 30 Q C 0.511 176.625 176.000 0.191 0.000 0.909 30 Q CA -0.383 55.523 55.803 0.171 0.000 0.823 30 Q CB 1.667 30.388 28.738 -0.028 0.000 1.353 30 Q HN 1.207 nan 8.270 nan 0.000 0.433 31 G N 2.780 111.643 108.800 0.105 0.000 2.591 31 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.298 31 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.298 31 G C 0.163 175.139 174.900 0.127 0.000 1.195 31 G CA 0.545 45.704 45.100 0.098 0.000 0.989 31 G HN 0.654 nan 8.290 nan 0.000 0.551 32 D N 0.353 120.858 120.400 0.175 0.000 2.339 32 D HA 0.293 4.933 4.640 -0.000 0.000 0.217 32 D C 1.054 177.594 176.300 0.399 0.000 1.050 32 D CA 1.007 55.159 54.000 0.253 0.000 0.856 32 D CB 0.651 41.585 40.800 0.223 0.000 0.922 32 D HN 0.822 nan 8.370 nan 0.000 0.518 33 V N -0.467 119.655 119.914 0.346 0.000 2.459 33 V HA 0.556 4.676 4.120 -0.000 0.000 0.295 33 V C -0.560 175.752 176.094 0.364 0.000 1.029 33 V CA -0.619 61.880 62.300 0.333 0.000 0.874 33 V CB 2.243 34.201 31.823 0.225 0.000 0.985 33 V HN -0.260 nan 8.190 nan 0.000 0.438 34 V N 5.665 125.763 119.914 0.308 0.000 2.384 34 V HA 0.459 4.579 4.120 -0.000 0.000 0.287 34 V C 0.135 176.231 176.094 0.004 0.000 1.020 34 V CA -0.397 62.044 62.300 0.235 0.000 0.850 34 V CB 1.404 33.429 31.823 0.336 0.000 0.987 34 V HN 1.057 nan 8.190 nan 0.000 0.436 35 E N 4.903 124.952 120.200 -0.252 0.000 2.194 35 E HA 0.441 4.790 4.350 -0.000 0.000 0.284 35 E C -0.817 175.510 176.600 -0.456 0.000 1.035 35 E CA -0.407 55.601 56.400 -0.654 0.000 0.836 35 E CB 1.281 30.469 29.700 -0.855 0.000 1.070 35 E HN 0.740 nan 8.360 nan 0.000 0.401 36 I N 4.114 124.320 120.570 -0.607 0.000 2.377 36 I HA 0.272 4.442 4.170 -0.000 0.000 0.293 36 I C -1.076 174.635 176.117 -0.676 0.000 0.987 36 I CA -0.370 60.577 61.300 -0.590 0.000 1.185 36 I CB 0.865 38.561 38.000 -0.506 0.000 1.341 36 I HN 0.590 nan 8.210 nan 0.000 0.455 37 Q N 4.969 124.411 119.800 -0.596 0.000 2.421 37 Q HA 0.452 4.792 4.340 -0.000 0.000 0.280 37 Q C -1.591 174.216 176.000 -0.323 0.000 1.085 37 Q CA -1.061 54.472 55.803 -0.450 0.000 0.807 37 Q CB 2.064 30.614 28.738 -0.312 0.000 1.405 37 Q HN 0.650 nan 8.270 nan 0.000 0.419 38 N N 1.229 119.818 118.700 -0.185 0.000 2.443 38 N HA 0.279 5.019 4.740 -0.000 0.000 0.269 38 N C -1.146 174.355 175.510 -0.014 0.000 0.985 38 N CA 0.269 53.335 53.050 0.027 0.000 0.921 38 N CB 0.836 39.449 38.487 0.210 0.000 1.195 38 N HN 0.745 nan 8.380 nan 0.000 0.492 39 D N 1.863 122.257 120.400 -0.010 0.000 4.510 39 D HA -0.174 4.466 4.640 -0.000 0.000 0.134 39 D C 0.924 177.206 176.300 -0.030 0.000 0.756 39 D CA 1.908 55.899 54.000 -0.015 0.000 1.077 39 D CB -1.181 39.615 40.800 -0.007 0.000 0.597 39 D HN 0.575 nan 8.370 nan 0.000 0.579 40 G N 0.040 108.824 108.800 -0.026 0.000 2.848 40 G HA2 0.136 4.095 3.960 -0.000 0.000 0.213 40 G HA3 0.136 4.095 3.960 -0.000 0.000 0.213 40 G C 0.183 175.059 174.900 -0.040 0.000 1.101 40 G CA 0.015 45.100 45.100 -0.025 0.000 0.778 40 G HN 0.160 nan 8.290 nan 0.000 0.536 41 E N 1.043 121.212 120.200 -0.052 0.000 2.343 41 E HA 0.282 4.632 4.350 -0.000 0.000 0.269 41 E C 0.257 176.747 176.600 -0.183 0.000 1.047 41 E CA -0.405 55.951 56.400 -0.074 0.000 0.874 41 E CB 2.415 32.088 29.700 -0.045 0.000 1.033 41 E HN 0.127 nan 8.360 nan 0.000 0.409 42 V N 0.757 120.500 119.914 -0.285 0.000 2.530 42 V HA 0.197 4.317 4.120 -0.000 0.000 0.282 42 V C 0.719 176.535 176.094 -0.463 0.000 1.048 42 V CA -0.363 61.629 62.300 -0.514 0.000 0.997 42 V CB 1.019 32.303 31.823 -0.898 0.000 0.987 42 V HN 0.477 nan 8.190 nan 0.000 0.477 43 V N 1.867 121.483 119.914 -0.498 0.000 3.380 43 V HA 0.885 5.005 4.120 -0.000 0.000 0.307 43 V C 0.718 176.564 176.094 -0.414 0.000 1.434 43 V CA 0.549 62.612 62.300 -0.394 0.000 1.075 43 V CB -0.607 30.981 31.823 -0.392 0.000 0.954 43 V HN 1.767 nan 8.190 nan 0.000 0.444 44 G N -0.811 107.657 108.800 -0.553 0.000 2.324 44 G HA2 0.479 4.439 3.960 -0.000 0.000 0.293 44 G HA3 0.479 4.439 3.960 -0.000 0.000 0.293 44 G C -2.220 172.264 174.900 -0.693 0.000 1.297 44 G CA -0.586 44.245 45.100 -0.448 0.000 0.853 44 G HN 0.134 nan 8.290 nan 0.000 0.535 45 Y N -0.465 119.681 120.300 -0.257 0.000 2.544 45 Y HA 0.551 5.100 4.550 -0.000 0.000 0.342 45 Y C -0.062 175.685 175.900 -0.255 0.000 1.062 45 Y CA -0.820 57.124 58.100 -0.260 0.000 1.023 45 Y CB 2.601 40.894 38.460 -0.279 0.000 1.308 45 Y HN 0.542 nan 8.280 nan 0.000 0.457 46 N N 2.936 121.601 118.700 -0.058 0.000 2.573 46 N HA 0.451 5.191 4.740 -0.000 0.000 0.262 46 N C -1.590 173.703 175.510 -0.361 0.000 1.029 46 N CA -0.538 52.339 53.050 -0.289 0.000 0.882 46 N CB 1.514 39.839 38.487 -0.270 0.000 1.204 46 N HN 0.485 nan 8.380 nan 0.000 0.519 47 I N 0.801 121.146 120.570 -0.375 0.000 2.321 47 I HA 0.530 4.700 4.170 -0.000 0.000 0.291 47 I C -1.106 174.831 176.117 -0.301 0.000 0.998 47 I CA -0.332 60.857 61.300 -0.185 0.000 1.227 47 I CB 0.026 37.977 38.000 -0.082 0.000 1.368 47 I HN 0.134 nan 8.210 nan 0.000 0.466 48 F N 5.082 125.055 119.950 0.039 0.000 2.371 48 F HA 0.448 4.975 4.527 -0.000 0.000 0.329 48 F C 1.241 177.071 175.800 0.050 0.000 1.107 48 F CA -0.353 57.669 58.000 0.037 0.000 1.137 48 F CB 0.271 39.289 39.000 0.031 0.000 1.214 48 F HN 0.610 nan 8.300 nan 0.000 0.536 49 N N 0.155 118.978 118.700 0.205 0.000 2.735 49 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 49 N C 0.938 176.514 175.510 0.110 0.000 1.083 49 N CA 0.663 53.794 53.050 0.135 0.000 0.703 49 N CB -1.081 37.484 38.487 0.130 0.000 1.005 49 N HN 0.778 nan 8.380 nan 0.000 0.550 50 A N 0.279 123.158 122.820 0.098 0.000 1.986 50 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 50 A C 2.228 179.877 177.584 0.108 0.000 1.171 50 A CA 2.262 54.377 52.037 0.130 0.000 0.640 50 A CB -0.573 18.511 19.000 0.139 0.000 0.811 50 A HN 0.717 nan 8.150 nan 0.000 0.451 51 S N 1.483 117.228 115.700 0.075 0.000 2.400 51 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 51 S C 1.419 176.041 174.600 0.036 0.000 1.025 51 S CA 1.292 59.522 58.200 0.049 0.000 0.993 51 S CB -0.649 62.575 63.200 0.039 0.000 0.808 51 S HN 0.817 nan 8.310 nan 0.000 0.478 52 N N 0.911 119.638 118.700 0.046 0.000 2.276 52 N HA 0.143 4.883 4.740 -0.000 0.000 0.212 52 N C 0.592 176.122 175.510 0.034 0.000 1.127 52 N CA -0.162 52.908 53.050 0.034 0.000 0.834 52 N CB 0.082 38.592 38.487 0.038 0.000 1.014 52 N HN 0.526 nan 8.380 nan 0.000 0.491 53 K N -0.921 119.502 120.400 0.039 0.000 2.502 53 K HA 0.392 4.711 4.320 -0.000 0.000 0.211 53 K C -0.235 176.348 176.600 -0.028 0.000 1.259 53 K CA 0.036 56.343 56.287 0.033 0.000 0.983 53 K CB 1.513 34.068 32.500 0.091 0.000 1.054 53 K HN 0.221 nan 8.250 nan 0.000 0.572 54 A N 0.533 123.327 122.820 -0.044 0.000 2.612 54 A HA 0.432 4.752 4.320 -0.000 0.000 0.293 54 A C -1.109 176.424 177.584 -0.086 0.000 1.075 54 A CA -0.592 51.359 52.037 -0.143 0.000 0.680 54 A CB 1.317 20.108 19.000 -0.350 0.000 1.279 54 A HN -0.057 nan 8.150 nan 0.000 0.411 55 T N 2.377 116.867 114.554 -0.106 0.000 2.863 55 T HA 0.389 4.739 4.350 -0.000 0.000 0.299 55 T C 0.577 175.247 174.700 -0.049 0.000 0.973 55 T CA 0.304 62.366 62.100 -0.062 0.000 0.994 55 T CB -0.614 68.217 68.868 -0.063 0.000 0.961 55 T HN 0.425 nan 8.240 nan 0.000 0.552 56 L N 2.613 123.828 121.223 -0.014 0.000 2.728 56 L HA 0.167 4.507 4.340 -0.000 0.000 0.238 56 L C 1.722 178.597 176.870 0.008 0.000 1.143 56 L CA -0.278 54.571 54.840 0.015 0.000 0.937 56 L CB -0.133 41.960 42.059 0.056 0.000 1.225 56 L HN 0.606 nan 8.230 nan 0.000 0.507 62 I N 0.265 120.888 120.570 0.089 0.000 3.467 62 I HA -0.213 3.957 4.170 -0.000 0.000 0.340 62 I C -0.397 175.783 176.117 0.105 0.000 1.165 62 I CA 1.317 62.669 61.300 0.086 0.000 1.746 62 I CB -0.504 37.544 38.000 0.081 0.000 1.220 62 I HN 0.161 nan 8.210 nan 0.000 0.433 63 K N 7.110 127.572 120.400 0.104 0.000 2.292 63 K HA 0.597 4.917 4.320 -0.000 0.000 0.257 63 K C -0.319 176.363 176.600 0.137 0.000 0.940 63 K CA -1.079 55.273 56.287 0.109 0.000 0.811 63 K CB 2.367 34.922 32.500 0.091 0.000 1.120 63 K HN 0.542 nan 8.250 nan 0.000 0.428 64 L N 2.685 124.012 121.223 0.173 0.000 2.559 64 L HA 0.011 4.351 4.340 -0.000 0.000 0.282 64 L C 0.650 177.714 176.870 0.323 0.000 1.232 64 L CA 0.730 55.721 54.840 0.251 0.000 0.885 64 L CB 0.041 42.273 42.059 0.288 0.000 1.131 64 L HN 0.802 nan 8.230 nan 0.000 0.498 65 T N -1.945 112.747 114.554 0.229 0.000 2.906 65 T HA 0.202 4.552 4.350 -0.000 0.000 0.295 65 T C 0.561 175.036 174.700 -0.375 0.000 1.075 65 T CA -0.886 61.258 62.100 0.073 0.000 1.005 65 T CB 1.809 70.668 68.868 -0.015 0.000 1.136 65 T HN 0.661 nan 8.240 nan 0.000 0.498 66 E N 0.276 119.870 120.200 -1.010 0.000 2.171 66 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 66 E C 1.915 178.234 176.600 -0.469 0.000 0.997 66 E CA 1.977 57.700 56.400 -1.128 0.000 0.810 66 E CB -0.170 29.008 29.700 -0.871 0.000 0.738 66 E HN 0.808 nan 8.360 nan 0.000 0.467 67 T N -0.739 113.626 114.554 -0.315 0.000 2.942 67 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 67 T C 1.917 176.480 174.700 -0.229 0.000 1.062 67 T CA 0.641 62.611 62.100 -0.217 0.000 1.139 67 T CB -0.115 68.656 68.868 -0.163 0.000 0.883 67 T HN 0.169 nan 8.240 nan 0.000 0.468 68 L N 0.700 121.786 121.223 -0.227 0.000 2.044 68 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 68 L C 2.864 179.510 176.870 -0.373 0.000 1.075 68 L CA 0.977 55.604 54.840 -0.355 0.000 0.747 68 L CB -0.383 41.553 42.059 -0.205 0.000 0.903 68 L HN 0.192 nan 8.230 nan 0.000 0.435 69 V N -0.360 119.506 119.914 -0.081 0.000 2.392 69 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 69 V C 2.411 178.501 176.094 -0.007 0.000 1.059 69 V CA 1.725 64.080 62.300 0.092 0.000 1.051 69 V CB -0.590 31.323 31.823 0.148 0.000 0.658 69 V HN 0.521 nan 8.190 nan 0.000 0.455 70 Q N -0.328 119.407 119.800 -0.108 0.000 2.050 70 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 70 Q C 2.478 178.416 176.000 -0.103 0.000 0.980 70 Q CA 1.831 57.577 55.803 -0.094 0.000 0.840 70 Q CB -0.431 28.236 28.738 -0.119 0.000 0.898 70 Q HN 0.685 nan 8.270 nan 0.000 0.424 71 A N 0.559 123.256 122.820 -0.206 0.000 1.883 71 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 71 A C 1.764 179.266 177.584 -0.137 0.000 1.186 71 A CA 1.430 53.327 52.037 -0.233 0.000 0.624 71 A CB -0.774 17.985 19.000 -0.403 0.000 0.822 71 A HN 0.300 nan 8.150 nan 0.000 0.444 72 F N -0.295 119.632 119.950 -0.038 0.000 2.146 72 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 72 F C 2.545 178.294 175.800 -0.084 0.000 1.096 72 F CA 1.483 59.447 58.000 -0.061 0.000 1.275 72 F CB -1.057 37.907 39.000 -0.061 0.000 1.008 72 F HN 0.302 nan 8.300 nan 0.000 0.480 73 Q N 1.166 121.036 119.800 0.117 0.000 2.084 73 Q HA -0.219 4.120 4.340 -0.000 0.000 0.202 73 Q C 2.204 178.223 176.000 0.032 0.000 0.978 73 Q CA 1.978 57.808 55.803 0.045 0.000 0.844 73 Q CB -0.408 28.350 28.738 0.033 0.000 0.898 73 Q HN 0.392 nan 8.270 nan 0.000 0.426 74 K N -0.987 119.427 120.400 0.023 0.000 2.097 74 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 74 K C 1.800 178.425 176.600 0.042 0.000 1.049 74 K CA 1.200 57.499 56.287 0.019 0.000 0.933 74 K CB -0.250 32.248 32.500 -0.004 0.000 0.717 74 K HN 0.261 nan 8.250 nan 0.000 0.442 75 A N 1.836 124.692 122.820 0.061 0.000 1.897 75 A HA -0.081 4.238 4.320 -0.000 0.000 0.215 75 A C 2.112 179.753 177.584 0.095 0.000 1.181 75 A CA 1.302 53.390 52.037 0.085 0.000 0.620 75 A CB -0.649 18.425 19.000 0.123 0.000 0.821 75 A HN 0.583 nan 8.150 nan 0.000 0.443 76 I N -2.052 118.548 120.570 0.050 0.000 2.493 76 I HA -0.144 4.026 4.170 -0.000 0.000 0.254 76 I C 1.869 178.112 176.117 0.211 0.000 1.160 76 I CA 2.190 63.540 61.300 0.083 0.000 1.445 76 I CB -0.246 37.614 38.000 -0.233 0.000 1.086 76 I HN 0.362 nan 8.210 nan 0.000 0.433 77 E N 1.366 121.638 120.200 0.120 0.000 2.072 77 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 77 E C 2.342 178.991 176.600 0.082 0.000 0.982 77 E CA 1.103 57.567 56.400 0.106 0.000 0.803 77 E CB -0.113 29.625 29.700 0.064 0.000 0.755 77 E HN 0.660 nan 8.360 nan 0.000 0.453 78 A N 0.673 123.537 122.820 0.074 0.000 2.125 78 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 78 A C 2.134 179.754 177.584 0.059 0.000 1.156 78 A CA 1.418 53.488 52.037 0.056 0.000 0.671 78 A CB -0.319 18.713 19.000 0.053 0.000 0.794 78 A HN 0.296 nan 8.150 nan 0.000 0.459 79 A N -2.234 120.650 122.820 0.106 0.000 2.178 79 A HA 0.424 4.744 4.320 -0.000 0.000 0.211 79 A C 1.793 179.330 177.584 -0.079 0.000 1.157 79 A CA 1.274 53.370 52.037 0.100 0.000 0.780 79 A CB -0.490 18.694 19.000 0.306 0.000 0.828 79 A HN 1.723 nan 8.150 nan 0.000 0.476 80 G N -2.116 106.645 108.800 -0.065 0.000 2.218 80 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 80 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 80 G C 0.025 174.800 174.900 -0.208 0.000 0.994 80 G CA -0.099 44.896 45.100 -0.175 0.000 0.637 80 G HN 0.283 nan 8.290 nan 0.000 0.505 81 F N 1.585 121.588 119.950 0.087 0.000 2.459 81 F HA 0.470 4.997 4.527 -0.000 0.000 0.346 81 F C 1.972 177.840 175.800 0.113 0.000 1.128 81 F CA 0.943 59.017 58.000 0.124 0.000 1.268 81 F CB 1.338 40.451 39.000 0.188 0.000 1.161 81 F HN 0.076 nan 8.300 nan 0.000 0.583 82 T N -1.488 113.253 114.554 0.311 0.000 3.001 82 T HA 0.080 4.430 4.350 -0.000 0.000 0.251 82 T C 0.288 175.119 174.700 0.217 0.000 1.040 82 T CA -0.128 62.093 62.100 0.201 0.000 0.985 82 T CB -0.728 68.221 68.868 0.136 0.000 1.011 82 T HN 0.380 nan 8.240 nan 0.000 0.509 83 Y N 3.130 123.547 120.300 0.195 0.000 2.683 83 Y HA 0.282 4.832 4.550 -0.000 0.000 0.340 83 Y C 0.051 176.021 175.900 0.117 0.000 1.245 83 Y CA -0.134 58.063 58.100 0.162 0.000 1.485 83 Y CB 0.484 39.085 38.460 0.235 0.000 1.328 83 Y HN 0.021 nan 8.280 nan 0.000 0.603 84 K N 6.596 126.626 120.400 -0.616 0.000 2.483 84 K HA 0.256 4.576 4.320 -0.000 0.000 0.256 84 K C -1.452 174.894 176.600 -0.423 0.000 0.961 84 K CA -1.036 55.042 56.287 -0.348 0.000 0.873 84 K CB 1.416 33.791 32.500 -0.209 0.000 1.107 84 K HN 0.427 nan 8.250 nan 0.000 0.432 85 L N 2.385 123.566 121.223 -0.070 0.000 2.559 85 L HA -0.052 4.288 4.340 -0.000 0.000 0.282 85 L C 0.584 177.486 176.870 0.054 0.000 1.232 85 L CA 0.579 55.479 54.840 0.100 0.000 0.885 85 L CB -0.260 41.896 42.059 0.163 0.000 1.131 85 L HN 0.549 nan 8.230 nan 0.000 0.498 86 D N 2.875 123.330 120.400 0.092 0.000 2.339 86 D HA 0.356 4.996 4.640 -0.000 0.000 0.256 86 D C -0.257 176.137 176.300 0.156 0.000 1.214 86 D CA 0.031 54.078 54.000 0.078 0.000 0.877 86 D CB 0.835 41.670 40.800 0.057 0.000 1.111 86 D HN 0.575 nan 8.370 nan 0.000 0.478 87 A N 4.345 127.282 122.820 0.194 0.000 3.214 87 A HA 0.205 4.525 4.320 -0.000 0.000 0.304 87 A C 0.921 178.778 177.584 0.454 0.000 0.969 87 A CA -0.540 51.747 52.037 0.417 0.000 0.986 87 A CB 0.101 19.267 19.000 0.275 0.000 1.073 87 A HN 0.555 nan 8.150 nan 0.000 0.487 88 D N 0.435 121.005 120.400 0.283 0.000 2.083 88 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 88 D C 0.610 177.140 176.300 0.385 0.000 0.980 88 D CA 1.311 55.439 54.000 0.214 0.000 0.851 88 D CB -0.569 40.272 40.800 0.068 0.000 0.997 88 D HN 0.477 nan 8.370 nan 0.000 0.449 89 F N -0.279 119.690 119.950 0.031 0.000 2.746 89 F HA -0.204 4.323 4.527 -0.000 0.000 0.315 89 F C 0.292 176.120 175.800 0.047 0.000 0.666 89 F CA 0.753 58.777 58.000 0.041 0.000 1.381 89 F CB -2.736 36.285 39.000 0.036 0.000 1.739 89 F HN 0.216 nan 8.300 nan 0.000 0.322 90 T N 0.402 115.038 114.554 0.138 0.000 2.930 90 T HA 0.432 4.782 4.350 -0.000 0.000 0.306 90 T C -1.797 172.959 174.700 0.094 0.000 1.045 90 T CA -1.394 60.770 62.100 0.107 0.000 1.134 90 T CB 1.301 70.210 68.868 0.068 0.000 0.961 90 T HN 0.065 nan 8.240 nan 0.000 0.545 91 P HA 0.120 nan 4.420 nan 0.000 0.262 91 P C 0.163 177.531 177.300 0.113 0.000 1.182 91 P CA -0.316 62.879 63.100 0.157 0.000 0.761 91 P CB 0.734 32.542 31.700 0.180 0.000 0.795 92 K N 1.687 122.159 120.400 0.120 0.000 2.354 92 K HA 0.179 4.499 4.320 -0.000 0.000 0.194 92 K C 0.284 176.775 176.600 -0.182 0.000 1.045 92 K CA 0.360 56.612 56.287 -0.059 0.000 1.026 92 K CB 0.152 32.560 32.500 -0.152 0.000 0.866 92 K HN 0.427 nan 8.250 nan 0.000 0.530 93 F N 1.722 121.762 119.950 0.150 0.000 2.332 93 F HA 0.202 4.729 4.527 -0.000 0.000 0.368 93 F C 0.352 176.225 175.800 0.122 0.000 1.110 93 F CA -1.044 57.042 58.000 0.143 0.000 1.087 93 F CB 1.085 40.266 39.000 0.302 0.000 1.235 93 F HN -0.313 nan 8.300 nan 0.000 0.470 94 V N 0.752 120.767 119.914 0.167 0.000 3.141 94 V HA 0.704 4.824 4.120 -0.000 0.000 0.312 94 V C -0.700 175.453 176.094 0.099 0.000 1.157 94 V CA -1.154 61.234 62.300 0.147 0.000 1.041 94 V CB 1.688 33.570 31.823 0.098 0.000 1.071 94 V HN 0.199 nan 8.190 nan 0.000 0.441 95 V N 1.683 121.670 119.914 0.122 0.000 2.488 95 V HA 0.741 4.861 4.120 -0.000 0.000 0.277 95 V C 0.947 177.088 176.094 0.078 0.000 1.046 95 V CA 0.951 63.309 62.300 0.097 0.000 0.986 95 V CB 0.532 32.458 31.823 0.171 0.000 0.989 95 V HN 1.320 nan 8.190 nan 0.000 0.475 96 G N 3.045 111.876 108.800 0.051 0.000 2.569 96 G HA2 0.579 4.539 3.960 -0.000 0.000 0.300 96 G HA3 0.579 4.539 3.960 -0.000 0.000 0.300 96 G C -2.056 172.910 174.900 0.109 0.000 1.269 96 G CA -0.579 44.561 45.100 0.066 0.000 0.959 96 G HN 0.525 nan 8.290 nan 0.000 0.478 97 Y N 1.241 121.540 120.300 -0.001 0.000 2.341 97 Y HA 0.509 5.059 4.550 -0.000 0.000 0.338 97 Y C -0.286 175.610 175.900 -0.007 0.000 0.965 97 Y CA -0.990 57.110 58.100 -0.000 0.000 1.108 97 Y CB 1.987 40.452 38.460 0.009 0.000 1.180 97 Y HN 0.333 nan 8.280 nan 0.000 0.458 98 V N 8.008 127.498 119.914 -0.707 0.000 2.352 98 V HA 0.056 4.176 4.120 -0.000 0.000 0.253 98 V C 0.859 176.502 176.094 -0.751 0.000 1.083 98 V CA 0.317 62.291 62.300 -0.542 0.000 0.993 98 V CB 0.333 31.945 31.823 -0.353 0.000 1.111 98 V HN 0.957 nan 8.190 nan 0.000 0.490 99 E N 2.617 122.586 120.200 -0.384 0.000 2.016 99 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 99 E C 0.962 177.505 176.600 -0.094 0.000 0.985 99 E CA 1.501 57.821 56.400 -0.133 0.000 0.802 99 E CB 0.206 29.938 29.700 0.053 0.000 0.762 99 E HN 0.821 nan 8.360 nan 0.000 0.448 100 T N -1.348 113.157 114.554 -0.082 0.000 2.906 100 T HA 0.527 4.877 4.350 -0.000 0.000 0.295 100 T C -0.824 173.838 174.700 -0.064 0.000 1.061 100 T CA -1.016 61.051 62.100 -0.055 0.000 1.000 100 T CB 2.551 71.403 68.868 -0.027 0.000 1.103 100 T HN -0.074 nan 8.240 nan 0.000 0.486 101 K N 1.681 122.052 120.400 -0.049 0.000 2.541 101 K HA 0.482 4.802 4.320 -0.000 0.000 0.250 101 K C -1.747 174.838 176.600 -0.025 0.000 0.950 101 K CA -0.575 55.687 56.287 -0.042 0.000 0.805 101 K CB 1.378 33.850 32.500 -0.046 0.000 1.166 101 K HN 0.758 nan 8.250 nan 0.000 0.430 102 D N 2.443 122.831 120.400 -0.020 0.000 2.547 102 D HA 0.269 4.909 4.640 -0.000 0.000 0.231 102 D C -0.747 175.555 176.300 0.003 0.000 1.099 102 D CA -0.707 53.286 54.000 -0.012 0.000 0.901 102 D CB 1.688 42.476 40.800 -0.019 0.000 1.478 102 D HN 0.250 nan 8.370 nan 0.000 0.471 103 K N 0.892 121.300 120.400 0.013 0.000 2.382 103 K HA 0.052 4.372 4.320 -0.000 0.000 0.275 103 K C 0.212 176.851 176.600 0.065 0.000 1.009 103 K CA -0.178 56.134 56.287 0.041 0.000 0.970 103 K CB 0.352 32.873 32.500 0.034 0.000 0.934 103 K HN 0.442 nan 8.250 nan 0.000 0.479 104 H N 5.672 124.738 119.070 -0.007 0.000 2.848 104 H HA 0.024 4.580 4.556 -0.000 0.000 0.317 104 H C -1.432 173.894 175.328 -0.004 0.000 1.046 104 H CA -1.580 54.466 56.048 -0.005 0.000 1.470 104 H CB 1.016 30.776 29.762 -0.003 0.000 1.483 104 H HN 0.330 nan 8.280 nan 0.000 0.548 105 P HA -0.202 nan 4.420 nan 0.000 0.218 105 P C -0.375 177.038 177.300 0.189 0.000 1.152 105 P CA 1.648 64.817 63.100 0.115 0.000 0.857 105 P CB 0.340 32.050 31.700 0.017 0.000 0.787 106 D N -2.885 117.733 120.400 0.364 0.000 2.846 106 D HA 0.526 5.166 4.640 -0.000 0.000 0.279 106 D C 0.321 176.574 176.300 -0.078 0.000 1.222 106 D CA -0.663 53.413 54.000 0.127 0.000 0.769 106 D CB 0.310 41.164 40.800 0.090 0.000 1.299 106 D HN 0.091 nan 8.370 nan 0.000 0.537 107 A N 0.863 123.573 122.820 -0.184 0.000 1.999 107 A HA 0.449 4.769 4.320 -0.000 0.000 0.190 107 A C 1.228 178.724 177.584 -0.145 0.000 1.737 107 A CA 0.748 52.576 52.037 -0.349 0.000 1.257 107 A CB 0.082 18.591 19.000 -0.818 0.000 1.401 107 A HN 0.261 nan 8.150 nan 0.000 0.430 108 D N -1.130 119.233 120.400 -0.062 0.000 3.429 108 D HA -0.227 4.413 4.640 -0.000 0.000 0.200 108 D C 0.876 177.166 176.300 -0.017 0.000 1.351 108 D CA 2.387 56.373 54.000 -0.023 0.000 2.227 108 D CB -1.289 39.494 40.800 -0.027 0.000 1.277 108 D HN 0.438 nan 8.370 nan 0.000 0.455 109 K N -0.098 120.282 120.400 -0.034 0.000 2.437 109 K HA 0.356 4.676 4.320 -0.000 0.000 0.205 109 K C -0.161 176.431 176.600 -0.014 0.000 1.026 109 K CA -0.084 56.191 56.287 -0.020 0.000 1.153 109 K CB 0.725 33.211 32.500 -0.023 0.000 0.863 109 K HN 0.251 nan 8.250 nan 0.000 0.502 110 L N 0.104 121.322 121.223 -0.008 0.000 2.341 110 L HA 0.425 4.764 4.340 -0.000 0.000 0.267 110 L C -0.334 176.588 176.870 0.087 0.000 1.009 110 L CA -0.820 54.037 54.840 0.030 0.000 0.819 110 L CB 2.200 44.266 42.059 0.012 0.000 1.323 110 L HN -0.123 nan 8.230 nan 0.000 0.425 111 S N 0.618 116.364 115.700 0.076 0.000 2.566 111 S HA 0.613 5.083 4.470 -0.000 0.000 0.298 111 S C -0.792 173.839 174.600 0.052 0.000 1.083 111 S CA -0.656 57.580 58.200 0.060 0.000 0.978 111 S CB 2.541 65.753 63.200 0.019 0.000 1.073 111 S HN 0.446 nan 8.310 nan 0.000 0.491 112 V N 2.167 122.089 119.914 0.014 0.000 2.398 112 V HA 0.720 4.840 4.120 -0.000 0.000 0.286 112 V C -1.072 175.005 176.094 -0.030 0.000 1.026 112 V CA -0.540 61.748 62.300 -0.020 0.000 0.868 112 V CB 0.479 32.255 31.823 -0.079 0.000 0.982 112 V HN 0.757 nan 8.190 nan 0.000 0.443 113 L N 4.459 125.662 121.223 -0.034 0.000 2.330 113 L HA 0.688 5.028 4.340 -0.000 0.000 0.271 113 L C 0.200 177.042 176.870 -0.048 0.000 1.013 113 L CA -0.607 54.204 54.840 -0.048 0.000 0.816 113 L CB 2.087 44.111 42.059 -0.057 0.000 1.287 113 L HN 0.744 nan 8.230 nan 0.000 0.435 114 S N 1.263 116.931 115.700 -0.053 0.000 2.594 114 S HA 0.580 5.050 4.470 -0.000 0.000 0.322 114 S C -0.785 173.787 174.600 -0.048 0.000 1.085 114 S CA -0.511 57.666 58.200 -0.039 0.000 1.116 114 S CB 0.722 63.907 63.200 -0.025 0.000 0.979 114 S HN 0.309 nan 8.310 nan 0.000 0.465 115 V N 4.897 124.788 119.914 -0.038 0.000 2.370 115 V HA 0.370 4.489 4.120 -0.000 0.000 0.283 115 V C 0.026 176.129 176.094 0.015 0.000 1.023 115 V CA -0.974 61.306 62.300 -0.033 0.000 0.857 115 V CB 1.527 33.323 31.823 -0.045 0.000 0.985 115 V HN 0.827 nan 8.190 nan 0.000 0.443 116 D N 3.589 124.031 120.400 0.071 0.000 2.312 116 D HA 0.212 4.852 4.640 -0.000 0.000 0.252 116 D C 0.001 176.352 176.300 0.085 0.000 1.150 116 D CA 0.184 54.243 54.000 0.098 0.000 0.870 116 D CB 1.958 42.861 40.800 0.173 0.000 1.153 116 D HN 0.275 nan 8.370 nan 0.000 0.457 117 V N 3.471 123.417 119.914 0.053 0.000 3.078 117 V HA 0.393 4.513 4.120 -0.000 0.000 0.344 117 V C 1.052 177.172 176.094 0.043 0.000 1.409 117 V CA 0.789 63.116 62.300 0.045 0.000 1.146 117 V CB -0.593 31.242 31.823 0.020 0.000 1.126 117 V HN 0.886 nan 8.190 nan 0.000 0.513 118 A N 0.694 123.541 122.820 0.045 0.000 1.345 118 A HA -0.393 3.927 4.320 -0.000 0.000 0.221 118 A C 2.039 179.639 177.584 0.026 0.000 0.422 118 A CA 2.602 54.659 52.037 0.034 0.000 1.098 118 A CB -2.271 16.751 19.000 0.037 0.000 1.468 118 A HN 1.320 nan 8.150 nan 0.000 0.722 119 T N -0.711 113.858 114.554 0.024 0.000 2.995 119 T HA 0.328 4.678 4.350 -0.000 0.000 0.269 119 T C 0.569 175.278 174.700 0.014 0.000 1.091 119 T CA 1.904 64.015 62.100 0.018 0.000 1.128 119 T CB -0.430 68.449 68.868 0.018 0.000 0.891 119 T HN 1.742 nan 8.240 nan 0.000 0.492 120 E N -1.026 119.183 120.200 0.015 0.000 2.435 120 E HA 0.450 4.800 4.350 -0.000 0.000 0.277 120 E C -1.899 174.709 176.600 0.013 0.000 1.106 120 E CA -1.359 55.047 56.400 0.010 0.000 0.868 120 E CB 0.791 30.492 29.700 0.003 0.000 1.454 120 E HN 0.042 nan 8.360 nan 0.000 0.452 121 K N 1.082 121.488 120.400 0.009 0.000 2.323 121 K HA 0.505 4.825 4.320 -0.000 0.000 0.259 121 K C -0.865 175.733 176.600 -0.004 0.000 0.947 121 K CA -0.582 55.711 56.287 0.010 0.000 0.819 121 K CB 1.530 34.038 32.500 0.014 0.000 1.109 121 K HN 0.322 nan 8.250 nan 0.000 0.429 122 L N 2.453 123.669 121.223 -0.011 0.000 2.317 122 L HA 0.372 4.712 4.340 -0.000 0.000 0.281 122 L C -0.098 176.755 176.870 -0.028 0.000 1.024 122 L CA -0.824 54.002 54.840 -0.024 0.000 0.810 122 L CB 1.658 43.697 42.059 -0.033 0.000 1.240 122 L HN 0.554 nan 8.230 nan 0.000 0.427 123 Q N 4.259 124.040 119.800 -0.031 0.000 2.398 123 Q HA 0.513 4.853 4.340 -0.000 0.000 0.251 123 Q C -1.145 174.834 176.000 -0.036 0.000 0.999 123 Q CA -0.675 55.107 55.803 -0.034 0.000 0.874 123 Q CB 1.335 30.052 28.738 -0.033 0.000 1.215 123 Q HN 0.603 nan 8.270 nan 0.000 0.470 124 I N 1.875 122.423 120.570 -0.037 0.000 2.569 124 I HA 0.527 4.697 4.170 -0.000 0.000 0.296 124 I C -1.474 174.634 176.117 -0.016 0.000 1.028 124 I CA -0.790 60.491 61.300 -0.033 0.000 1.082 124 I CB 2.044 40.016 38.000 -0.048 0.000 1.264 124 I HN 0.283 nan 8.210 nan 0.000 0.429 125 V N 6.045 125.965 119.914 0.010 0.000 2.407 125 V HA 0.463 4.582 4.120 -0.000 0.000 0.278 125 V C -0.171 175.952 176.094 0.048 0.000 1.037 125 V CA -0.251 62.077 62.300 0.047 0.000 0.900 125 V CB 0.967 32.854 31.823 0.107 0.000 0.983 125 V HN 0.993 nan 8.190 nan 0.000 0.459 126 C N 3.452 122.776 119.300 0.040 0.000 2.626 126 C HA 0.781 5.241 4.460 -0.000 0.000 0.310 126 C C 1.185 176.193 174.990 0.030 0.000 1.191 126 C CA 0.136 59.171 59.018 0.028 0.000 1.517 126 C CB 1.264 29.003 27.740 -0.001 0.000 2.102 126 C HN 1.022 nan 8.230 nan 0.000 0.479 127 G N 2.531 111.346 108.800 0.026 0.000 3.192 127 G HA2 0.466 4.426 3.960 -0.000 0.000 0.239 127 G HA3 0.466 4.426 3.960 -0.000 0.000 0.239 127 G C 0.596 175.496 174.900 -0.001 0.000 1.084 127 G CA 0.736 45.843 45.100 0.012 0.000 0.784 127 G HN 1.352 nan 8.290 nan 0.000 0.540 128 A N 1.999 124.817 122.820 -0.003 0.000 2.566 128 A HA 0.407 4.727 4.320 -0.000 0.000 0.245 128 A C -0.167 177.408 177.584 -0.014 0.000 1.056 128 A CA -0.495 51.535 52.037 -0.012 0.000 0.757 128 A CB 0.634 19.625 19.000 -0.016 0.000 0.979 128 A HN 0.182 nan 8.150 nan 0.000 0.508 129 P HA -0.150 nan 4.420 nan 0.000 0.221 129 P C 0.676 177.966 177.300 -0.015 0.000 1.150 129 P CA 1.252 64.343 63.100 -0.014 0.000 0.800 129 P CB 0.026 31.718 31.700 -0.013 0.000 0.787 130 N N -0.018 118.671 118.700 -0.019 0.000 2.398 130 N HA -0.011 4.729 4.740 -0.000 0.000 0.188 130 N C 0.470 175.964 175.510 -0.027 0.000 1.122 130 N CA -0.078 52.960 53.050 -0.020 0.000 0.866 130 N CB -0.819 37.656 38.487 -0.020 0.000 0.970 130 N HN 0.008 nan 8.380 nan 0.000 0.462 131 V N 1.079 120.974 119.914 -0.031 0.000 2.715 131 V HA 0.171 4.291 4.120 -0.000 0.000 0.299 131 V C -0.346 175.722 176.094 -0.043 0.000 1.054 131 V CA 0.222 62.496 62.300 -0.042 0.000 1.077 131 V CB 0.936 32.732 31.823 -0.045 0.000 0.972 131 V HN 0.219 nan 8.190 nan 0.000 0.484 132 E N 3.356 123.521 120.200 -0.058 0.000 2.412 132 E HA 0.572 4.922 4.350 -0.000 0.000 0.279 132 E C -0.612 175.930 176.600 -0.096 0.000 0.984 132 E CA -0.375 55.990 56.400 -0.059 0.000 0.788 132 E CB 2.061 31.738 29.700 -0.038 0.000 1.277 132 E HN 0.894 nan 8.360 nan 0.000 0.455 133 A N -0.031 122.732 122.820 -0.096 0.000 2.445 133 A HA 0.496 4.816 4.320 -0.000 0.000 0.242 133 A C 1.157 178.661 177.584 -0.133 0.000 1.075 133 A CA 1.178 53.126 52.037 -0.148 0.000 0.777 133 A CB -0.245 18.701 19.000 -0.090 0.000 1.013 133 A HN 0.960 nan 8.150 nan 0.000 0.493 134 G N 0.511 109.153 108.800 -0.262 0.000 2.213 134 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.236 134 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.236 134 G C 0.232 175.159 174.900 0.045 0.000 0.991 134 G CA 0.470 45.569 45.100 -0.002 0.000 0.629 134 G HN 0.925 nan 8.290 nan 0.000 0.517 135 Q N 0.316 120.037 119.800 -0.132 0.000 2.259 135 Q HA 0.581 4.921 4.340 -0.000 0.000 0.246 135 Q C -0.064 175.923 176.000 -0.023 0.000 0.920 135 Q CA -0.066 55.711 55.803 -0.043 0.000 0.895 135 Q CB 1.072 29.767 28.738 -0.071 0.000 1.220 135 Q HN 0.261 nan 8.270 nan 0.000 0.439 136 K N 1.228 121.668 120.400 0.066 0.000 2.185 136 K HA 0.568 4.888 4.320 -0.000 0.000 0.269 136 K C -1.218 175.367 176.600 -0.024 0.000 0.987 136 K CA -0.392 55.949 56.287 0.090 0.000 0.865 136 K CB 1.760 34.347 32.500 0.145 0.000 1.090 136 K HN 0.307 nan 8.250 nan 0.000 0.450 137 V N 2.718 122.602 119.914 -0.050 0.000 3.181 137 V HA 0.463 4.583 4.120 -0.000 0.000 0.308 137 V C -1.615 174.405 176.094 -0.125 0.000 1.214 137 V CA -0.884 61.348 62.300 -0.113 0.000 1.053 137 V CB 2.352 34.113 31.823 -0.104 0.000 1.069 137 V HN 0.464 nan 8.190 nan 0.000 0.441 138 V N 5.398 125.195 119.914 -0.196 0.000 2.370 138 V HA 0.751 4.871 4.120 -0.000 0.000 0.279 138 V C -0.476 175.548 176.094 -0.117 0.000 1.029 138 V CA 0.259 62.443 62.300 -0.192 0.000 0.870 138 V CB 1.458 33.004 31.823 -0.461 0.000 0.984 138 V HN 1.428 nan 8.190 nan 0.000 0.451 139 V N 5.821 125.694 119.914 -0.067 0.000 2.483 139 V HA 0.926 5.046 4.120 -0.000 0.000 0.295 139 V C 0.368 176.380 176.094 -0.136 0.000 1.035 139 V CA -0.025 62.225 62.300 -0.084 0.000 0.896 139 V CB 1.432 33.208 31.823 -0.078 0.000 0.986 139 V HN 1.480 nan 8.190 nan 0.000 0.447 140 A N 5.515 128.204 122.820 -0.219 0.000 2.506 140 A HA 0.496 4.815 4.320 -0.000 0.000 0.320 140 A C 0.446 177.812 177.584 -0.365 0.000 1.424 140 A CA -0.525 51.210 52.037 -0.504 0.000 1.044 140 A CB -0.403 18.320 19.000 -0.461 0.000 1.140 140 A HN 0.965 nan 8.150 nan 0.000 0.538 141 K N 0.948 121.154 120.400 -0.324 0.000 2.187 141 K HA 0.294 4.614 4.320 -0.000 0.000 0.247 141 K C 0.043 176.516 176.600 -0.211 0.000 1.019 141 K CA -0.494 55.669 56.287 -0.208 0.000 0.893 141 K CB 0.555 32.970 32.500 -0.142 0.000 1.025 141 K HN 0.389 nan 8.250 nan 0.000 0.500 142 V N 1.741 121.565 119.914 -0.150 0.000 2.557 142 V HA 0.032 4.152 4.120 -0.000 0.000 0.301 142 V C 1.368 177.385 176.094 -0.129 0.000 1.026 142 V CA 1.977 64.197 62.300 -0.133 0.000 1.137 142 V CB 0.076 31.843 31.823 -0.094 0.000 0.917 142 V HN 1.131 nan 8.190 nan 0.000 0.484 143 G N 3.783 112.504 108.800 -0.133 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 0.551 175.370 174.900 -0.134 0.000 1.023 143 G CA 0.067 45.098 45.100 -0.115 0.000 0.626 143 G HN 1.546 nan 8.290 nan 0.000 0.503 144 A N 0.559 123.255 122.820 -0.207 0.000 2.555 144 A HA 0.591 4.911 4.320 -0.000 0.000 0.233 144 A C 1.051 178.560 177.584 -0.124 0.000 1.060 144 A CA 0.973 52.853 52.037 -0.263 0.000 0.759 144 A CB 0.210 18.808 19.000 -0.670 0.000 0.995 144 A HN 1.956 nan 8.150 nan 0.000 0.506 148 S N 0.350 116.133 115.700 0.138 0.000 2.603 148 S HA 0.447 4.917 4.470 -0.000 0.000 0.229 148 S C 1.111 175.793 174.600 0.136 0.000 0.972 148 S CA 0.844 59.121 58.200 0.128 0.000 0.935 148 S CB -0.427 62.864 63.200 0.152 0.000 0.769 148 S HN 0.731 nan 8.310 nan 0.000 0.536 152 I N 4.778 125.233 120.570 -0.191 0.000 2.741 152 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 152 I C 0.483 176.497 176.117 -0.171 0.000 1.192 152 I CA 0.674 61.836 61.300 -0.231 0.000 1.426 152 I CB 0.009 37.857 38.000 -0.252 0.000 1.367 152 I HN 0.556 nan 8.210 nan 0.000 0.563 153 K N 3.702 124.003 120.400 -0.165 0.000 2.378 153 K HA 0.297 4.617 4.320 -0.000 0.000 0.244 153 K C -0.754 175.788 176.600 -0.097 0.000 1.039 153 K CA -0.854 55.366 56.287 -0.111 0.000 0.863 153 K CB 1.172 33.621 32.500 -0.085 0.000 1.326 153 K HN 0.303 nan 8.250 nan 0.000 0.460 154 D N 1.641 122.002 120.400 -0.065 0.000 2.541 154 D HA 0.181 4.820 4.640 -0.000 0.000 0.231 154 D C 0.088 176.367 176.300 -0.035 0.000 1.163 154 D CA 0.245 54.215 54.000 -0.050 0.000 1.077 154 D CB -0.184 40.594 40.800 -0.036 0.000 1.110 154 D HN 0.477 nan 8.370 nan 0.000 0.499 155 A N 2.452 125.247 122.820 -0.041 0.000 2.296 155 A HA 0.502 4.822 4.320 -0.000 0.000 0.276 155 A C 0.358 177.952 177.584 0.017 0.000 1.356 155 A CA -0.257 51.775 52.037 -0.008 0.000 0.825 155 A CB 0.596 19.588 19.000 -0.013 0.000 1.308 155 A HN 0.447 nan 8.150 nan 0.000 0.515 156 E N -1.547 118.685 120.200 0.054 0.000 2.506 156 E HA 0.419 4.768 4.350 -0.000 0.000 0.308 156 E C -2.428 174.233 176.600 0.102 0.000 0.931 156 E CA -0.480 55.957 56.400 0.061 0.000 0.800 156 E CB 0.938 30.665 29.700 0.045 0.000 1.292 156 E HN 0.365 nan 8.360 nan 0.000 0.401 157 L N 4.993 126.290 121.223 0.124 0.000 2.295 157 L HA 0.484 4.824 4.340 -0.000 0.000 0.281 157 L C 0.303 177.297 176.870 0.206 0.000 1.018 157 L CA -0.018 54.911 54.840 0.150 0.000 0.841 157 L CB 0.840 42.999 42.059 0.167 0.000 1.218 157 L HN 0.639 nan 8.230 nan 0.000 0.424 158 R N 3.530 124.099 120.500 0.115 0.000 3.251 158 R HA -0.268 4.072 4.340 -0.000 0.000 0.249 158 R C 0.986 177.410 176.300 0.207 0.000 0.949 158 R CA 0.652 56.816 56.100 0.106 0.000 0.645 158 R CB -1.711 28.568 30.300 -0.035 0.000 1.065 158 R HN 1.134 nan 8.270 nan 0.000 0.452 159 G N -1.394 107.482 108.800 0.128 0.000 2.850 159 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.207 159 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.207 159 G C 0.073 174.994 174.900 0.034 0.000 1.302 159 G CA -0.039 45.112 45.100 0.084 0.000 0.832 159 G HN 0.816 nan 8.290 nan 0.000 0.543 160 V N 2.186 122.102 119.914 0.003 0.000 2.546 160 V HA 0.810 4.930 4.120 -0.000 0.000 0.284 160 V C 0.789 176.877 176.094 -0.011 0.000 1.050 160 V CA 0.385 62.646 62.300 -0.065 0.000 0.981 160 V CB 0.992 32.683 31.823 -0.219 0.000 0.990 160 V HN 2.036 nan 8.190 nan 0.000 0.474 161 A N 4.869 127.678 122.820 -0.019 0.000 2.445 161 A HA 0.577 4.897 4.320 -0.000 0.000 0.242 161 A C 0.425 178.003 177.584 -0.010 0.000 1.075 161 A CA 0.481 52.513 52.037 -0.007 0.000 0.777 161 A CB 0.558 19.549 19.000 -0.015 0.000 1.013 161 A HN 1.599 nan 8.150 nan 0.000 0.493 162 S N 0.705 116.401 115.700 -0.006 0.000 2.779 162 S HA 0.496 4.966 4.470 -0.000 0.000 0.293 162 S C -0.725 173.852 174.600 -0.040 0.000 1.150 162 S CA -0.467 57.724 58.200 -0.015 0.000 1.057 162 S CB 0.690 63.896 63.200 0.009 0.000 1.021 162 S HN 0.687 nan 8.310 nan 0.000 0.485 163 S N 3.663 119.334 115.700 -0.049 0.000 2.457 163 S HA 0.746 5.216 4.470 -0.000 0.000 0.216 163 S C 0.331 174.881 174.600 -0.084 0.000 1.392 163 S CA -0.016 58.145 58.200 -0.064 0.000 1.102 163 S CB 0.354 63.523 63.200 -0.051 0.000 1.114 163 S HN 1.386 nan 8.310 nan 0.000 0.484 167 C N 3.949 123.216 119.300 -0.055 0.000 2.520 167 C HA 0.760 5.220 4.460 -0.000 0.000 0.376 167 C C 1.192 176.144 174.990 -0.064 0.000 1.268 167 C CA -0.067 58.931 59.018 -0.032 0.000 2.414 167 C CB 1.209 28.937 27.740 -0.020 0.000 2.521 167 C HN 0.926 nan 8.230 nan 0.000 0.618 171 E N 1.582 121.824 120.200 0.070 0.000 2.097 171 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 171 E C 1.403 178.064 176.600 0.102 0.000 1.000 171 E CA 1.080 57.559 56.400 0.132 0.000 0.804 171 E CB 0.004 29.798 29.700 0.156 0.000 0.740 171 E HN 0.107 nan 8.360 nan 0.000 0.454 172 L N -1.038 120.209 121.223 0.041 0.000 2.622 172 L HA 0.130 4.470 4.340 -0.000 0.000 0.233 172 L C 1.348 178.277 176.870 0.098 0.000 1.156 172 L CA 1.497 56.362 54.840 0.042 0.000 0.866 172 L CB -0.933 41.100 42.059 -0.044 0.000 0.980 172 L HN 0.370 nan 8.230 nan 0.000 0.448 173 G N -0.670 108.165 108.800 0.058 0.000 2.154 173 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.186 173 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.186 173 G C 0.055 174.980 174.900 0.042 0.000 1.000 173 G CA -0.194 44.930 45.100 0.040 0.000 0.664 173 G HN 0.206 nan 8.290 nan 0.000 0.513 174 L N 1.514 122.764 121.223 0.045 0.000 2.477 174 L HA 0.469 4.809 4.340 -0.000 0.000 0.272 174 L C 0.115 176.998 176.870 0.022 0.000 1.157 174 L CA -1.033 53.830 54.840 0.038 0.000 0.889 174 L CB 0.841 42.921 42.059 0.034 0.000 1.158 174 L HN -0.013 nan 8.230 nan 0.000 0.473 175 P HA -0.096 nan 4.420 nan 0.000 0.213 175 P C -0.441 176.863 177.300 0.007 0.000 1.170 175 P CA 1.211 64.317 63.100 0.010 0.000 0.902 175 P CB 0.156 31.861 31.700 0.010 0.000 0.789 176 N N -0.701 118.004 118.700 0.009 0.000 2.518 176 N HA 0.411 5.151 4.740 -0.000 0.000 0.283 176 N C -0.532 174.981 175.510 0.004 0.000 1.119 176 N CA -0.327 52.727 53.050 0.006 0.000 0.983 176 N CB 0.311 38.802 38.487 0.007 0.000 1.139 176 N HN 0.015 nan 8.380 nan 0.000 0.465 177 A N 2.466 125.286 122.820 0.000 0.000 2.492 177 A HA 0.326 4.646 4.320 -0.000 0.000 0.254 177 A C -1.933 175.651 177.584 -0.000 0.000 1.091 177 A CA -0.674 51.361 52.037 -0.002 0.000 0.768 177 A CB -0.566 18.430 19.000 -0.006 0.000 1.028 177 A HN 0.508 nan 8.150 nan 0.000 0.498 178 P HA 0.315 nan 4.420 nan 0.000 0.279 178 P C 0.667 177.966 177.300 -0.002 0.000 1.252 178 P CA -0.492 62.608 63.100 0.001 0.000 0.811 178 P CB 0.815 32.516 31.700 0.001 0.000 1.035 179 Q N 1.334 121.134 119.800 0.000 0.000 2.050 179 Q HA -0.192 4.147 4.340 -0.000 0.000 0.202 179 Q C 0.458 176.456 176.000 -0.003 0.000 0.980 179 Q CA 1.638 57.440 55.803 -0.001 0.000 0.840 179 Q CB -0.433 28.306 28.738 0.001 0.000 0.898 179 Q HN 0.444 nan 8.270 nan 0.000 0.424 180 E N 0.021 120.219 120.200 -0.004 0.000 2.130 180 E HA 0.127 4.477 4.350 -0.000 0.000 0.284 180 E C -0.585 176.009 176.600 -0.011 0.000 1.018 180 E CA 0.103 56.499 56.400 -0.007 0.000 0.817 180 E CB 0.845 30.541 29.700 -0.006 0.000 1.078 180 E HN 0.206 nan 8.360 nan 0.000 0.396 181 K N 3.037 123.429 120.400 -0.014 0.000 2.358 181 K HA 0.238 4.558 4.320 -0.000 0.000 0.197 181 K C 0.811 177.398 176.600 -0.022 0.000 1.025 181 K CA 0.054 56.330 56.287 -0.019 0.000 1.104 181 K CB 0.956 33.443 32.500 -0.023 0.000 0.855 181 K HN 0.628 nan 8.250 nan 0.000 0.531 182 G N 1.655 110.442 108.800 -0.021 0.000 2.486 182 G HA2 0.226 4.186 3.960 -0.000 0.000 0.272 182 G HA3 0.226 4.186 3.960 -0.000 0.000 0.272 182 G C 0.363 175.247 174.900 -0.026 0.000 1.426 182 G CA -0.491 44.596 45.100 -0.023 0.000 1.058 182 G HN 0.144 nan 8.290 nan 0.000 0.531 186 L N 2.895 124.051 121.223 -0.111 0.000 2.421 186 L HA 0.670 5.010 4.340 -0.000 0.000 0.263 186 L C 1.011 177.915 176.870 0.057 0.000 1.122 186 L CA -0.208 54.554 54.840 -0.131 0.000 0.804 186 L CB 1.614 43.403 42.059 -0.450 0.000 1.150 186 L HN 0.863 nan 8.230 nan 0.000 0.457 187 S N -1.182 114.639 115.700 0.202 0.000 2.632 187 S HA 0.108 4.578 4.470 -0.000 0.000 0.267 187 S C 0.387 175.122 174.600 0.226 0.000 1.276 187 S CA -0.688 57.628 58.200 0.192 0.000 0.998 187 S CB 1.226 64.534 63.200 0.180 0.000 0.953 187 S HN 0.608 nan 8.310 nan 0.000 0.547 188 D N 0.507 120.992 120.400 0.142 0.000 2.311 188 D HA -0.111 4.529 4.640 -0.000 0.000 0.212 188 D C 1.425 177.791 176.300 0.109 0.000 0.972 188 D CA 1.048 55.119 54.000 0.119 0.000 0.887 188 D CB -0.197 40.645 40.800 0.070 0.000 0.915 188 D HN 0.702 nan 8.370 nan 0.000 0.497 189 D N -0.576 119.883 120.400 0.099 0.000 2.133 189 D HA -0.198 4.442 4.640 -0.000 0.000 0.192 189 D C 0.124 176.405 176.300 -0.031 0.000 1.001 189 D CA 0.675 54.674 54.000 -0.001 0.000 0.844 189 D CB 0.009 40.769 40.800 -0.067 0.000 0.944 189 D HN 0.213 nan 8.370 nan 0.000 0.447 190 Y N 0.622 120.942 120.300 0.032 0.000 2.683 190 Y HA 0.033 4.583 4.550 -0.000 0.000 0.340 190 Y C 0.785 176.706 175.900 0.036 0.000 1.245 190 Y CA 0.391 58.516 58.100 0.041 0.000 1.485 190 Y CB 0.652 39.155 38.460 0.070 0.000 1.328 190 Y HN -0.276 nan 8.280 nan 0.000 0.603 191 T N 2.953 117.611 114.554 0.175 0.000 2.771 191 T HA 0.361 4.711 4.350 -0.000 0.000 0.281 191 T C -0.479 174.297 174.700 0.126 0.000 0.982 191 T CA -0.796 61.368 62.100 0.107 0.000 0.978 191 T CB 0.801 69.701 68.868 0.053 0.000 0.930 191 T HN 0.308 nan 8.240 nan 0.000 0.447 192 V N 3.403 123.376 119.914 0.097 0.000 2.599 192 V HA 0.399 4.519 4.120 -0.000 0.000 0.300 192 V C 1.596 177.737 176.094 0.079 0.000 1.034 192 V CA 1.514 63.872 62.300 0.097 0.000 1.115 192 V CB 0.342 32.215 31.823 0.082 0.000 0.934 192 V HN 1.269 nan 8.190 nan 0.000 0.485 193 G N 3.423 112.273 108.800 0.083 0.000 2.258 193 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.233 193 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.233 193 G C 0.290 175.238 174.900 0.081 0.000 1.006 193 G CA 0.192 45.334 45.100 0.070 0.000 0.620 193 G HN 0.625 nan 8.290 nan 0.000 0.511 194 Q N 0.962 120.820 119.800 0.097 0.000 2.340 194 Q HA 0.520 4.860 4.340 -0.000 0.000 0.249 194 Q C 0.652 176.734 176.000 0.137 0.000 0.957 194 Q CA 0.344 56.209 55.803 0.103 0.000 0.882 194 Q CB 1.102 29.898 28.738 0.096 0.000 1.235 194 Q HN 0.337 nan 8.270 nan 0.000 0.439 195 S N 1.194 116.974 115.700 0.133 0.000 2.562 195 S HA -0.000 4.470 4.470 -0.000 0.000 0.281 195 S C 0.464 175.167 174.600 0.171 0.000 1.333 195 S CA -0.293 58.013 58.200 0.177 0.000 1.052 195 S CB 0.294 63.600 63.200 0.176 0.000 0.884 195 S HN 0.607 nan 8.310 nan 0.000 0.506 196 F N 4.897 124.862 119.950 0.025 0.000 2.234 196 F HA 0.320 4.847 4.527 -0.000 0.000 0.296 196 F C 0.074 175.727 175.800 -0.244 0.000 1.089 196 F CA 0.395 58.304 58.000 -0.152 0.000 1.343 196 F CB 0.024 38.796 39.000 -0.380 0.000 1.040 196 F HN 0.543 nan 8.300 nan 0.000 0.498 197 F N 1.168 121.155 119.950 0.062 0.000 2.399 197 F HA 0.298 4.825 4.527 -0.000 0.000 0.328 197 F C 0.776 176.561 175.800 -0.026 0.000 1.084 197 F CA -1.129 56.842 58.000 -0.049 0.000 1.053 197 F CB 0.346 39.370 39.000 0.040 0.000 1.209 197 F HN -0.150 nan 8.300 nan 0.000 0.502 198 E N 0.000 120.298 120.200 0.163 0.000 2.725 198 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 198 E CA 0.000 56.452 56.400 0.087 0.000 0.976 198 E CB 0.000 29.727 29.700 0.046 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440