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 1tvb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 1 G C 0.000 174.755 174.900 -0.242 0.000 0.946 1 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 2 S N 0.609 116.127 115.700 -0.304 0.000 2.610 2 S HA 0.693 5.169 4.470 0.011 0.000 0.273 2 S C -0.480 173.783 174.600 -0.562 0.000 1.274 2 S CA -0.371 57.661 58.200 -0.280 0.000 1.023 2 S CB 0.553 63.673 63.200 -0.134 0.000 0.962 2 S HN 0.322 nan 8.310 nan 0.000 0.523 3 H N 0.621 119.692 119.070 0.002 0.000 2.928 3 H HA 0.570 5.132 4.556 0.011 0.000 0.371 3 H C -0.747 174.575 175.328 -0.010 0.000 1.186 3 H CA -0.687 55.338 56.048 -0.038 0.000 1.134 3 H CB 1.748 31.410 29.762 -0.166 0.000 1.824 3 H HN 0.683 nan 8.280 nan 0.000 0.554 4 S N 1.201 117.004 115.700 0.173 0.000 2.564 4 S HA 0.607 5.083 4.470 0.011 0.000 0.274 4 S C -0.659 174.055 174.600 0.189 0.000 1.124 4 S CA -0.970 57.333 58.200 0.171 0.000 0.869 4 S CB 2.682 66.000 63.200 0.198 0.000 1.105 4 S HN 0.606 nan 8.310 nan 0.000 0.472 5 M N 2.266 121.985 119.600 0.199 0.000 2.253 5 M HA 0.610 5.096 4.480 0.011 0.000 0.314 5 M C -1.360 175.072 176.300 0.221 0.000 1.019 5 M CA -0.347 55.092 55.300 0.231 0.000 0.932 5 M CB 1.466 34.221 32.600 0.260 0.000 1.606 5 M HN 0.884 nan 8.290 nan 0.000 0.430 6 R N 3.310 123.901 120.500 0.151 0.000 2.621 6 R HA 0.500 4.846 4.340 0.011 0.000 0.284 6 R C -2.016 174.085 176.300 -0.332 0.000 0.998 6 R CA -0.616 55.469 56.100 -0.025 0.000 0.895 6 R CB 2.230 32.487 30.300 -0.072 0.000 1.195 6 R HN 0.638 nan 8.270 nan 0.000 0.450 7 Y N 1.645 121.706 120.300 -0.400 0.000 2.377 7 Y HA 0.476 5.032 4.550 0.010 0.000 0.339 7 Y C -0.532 174.818 175.900 -0.916 0.000 1.011 7 Y CA -0.566 57.174 58.100 -0.599 0.000 1.093 7 Y CB 1.432 39.469 38.460 -0.705 0.000 1.201 7 Y HN 0.382 nan 8.280 nan 0.000 0.455 8 F N 3.313 122.992 119.950 -0.452 0.000 2.507 8 F HA 0.595 5.128 4.527 0.010 0.000 0.325 8 F C -1.174 174.298 175.800 -0.548 0.000 1.116 8 F CA -1.112 56.709 58.000 -0.298 0.000 0.930 8 F CB 1.160 40.081 39.000 -0.131 0.000 1.146 8 F HN 0.203 nan 8.300 nan 0.000 0.447 9 F N 0.549 120.591 119.950 0.153 0.000 2.547 9 F HA 0.624 5.157 4.527 0.010 0.000 0.316 9 F C -0.221 175.656 175.800 0.128 0.000 1.121 9 F CA -0.883 57.157 58.000 0.068 0.000 0.911 9 F CB 2.444 41.578 39.000 0.223 0.000 1.179 9 F HN 0.214 nan 8.300 nan 0.000 0.443 10 T N 1.662 116.313 114.554 0.162 0.000 2.841 10 T HA 0.581 4.938 4.350 0.011 0.000 0.285 10 T C -0.778 174.067 174.700 0.242 0.000 0.991 10 T CA -0.788 61.410 62.100 0.164 0.000 0.966 10 T CB 1.563 70.466 68.868 0.058 0.000 0.962 10 T HN 0.468 nan 8.240 nan 0.000 0.438 11 S N 1.943 117.837 115.700 0.324 0.000 2.500 11 S HA 0.722 5.199 4.470 0.011 0.000 0.301 11 S C -0.664 174.062 174.600 0.210 0.000 1.092 11 S CA -0.706 57.714 58.200 0.366 0.000 1.030 11 S CB 1.555 65.061 63.200 0.511 0.000 1.031 11 S HN 0.510 nan 8.310 nan 0.000 0.483 12 V N 3.050 123.072 119.914 0.180 0.000 2.483 12 V HA 0.482 4.609 4.120 0.011 0.000 0.297 12 V C 0.146 176.313 176.094 0.122 0.000 1.027 12 V CA -0.904 61.469 62.300 0.121 0.000 0.855 12 V CB 1.830 33.698 31.823 0.075 0.000 0.995 12 V HN 0.985 nan 8.190 nan 0.000 0.424 13 S N 4.940 120.714 115.700 0.124 0.000 2.580 13 S HA 0.554 5.030 4.470 0.011 0.000 0.274 13 S C 0.070 174.714 174.600 0.073 0.000 1.329 13 S CA -0.738 57.529 58.200 0.112 0.000 1.036 13 S CB 0.620 63.907 63.200 0.144 0.000 0.919 13 S HN 0.838 nan 8.310 nan 0.000 0.515 14 R N 0.336 120.875 120.500 0.065 0.000 2.629 14 R HA 0.360 4.706 4.340 0.011 0.000 0.277 14 R C -3.324 173.001 176.300 0.042 0.000 1.637 14 R CA -1.765 54.361 56.100 0.043 0.000 1.663 14 R CB 0.002 30.325 30.300 0.037 0.000 1.228 14 R HN 0.357 nan 8.270 nan 0.000 0.632 15 P HA 0.013 nan 4.420 nan 0.000 0.263 15 P C 0.864 178.184 177.300 0.032 0.000 1.195 15 P CA 1.160 64.287 63.100 0.046 0.000 0.762 15 P CB 0.831 32.565 31.700 0.056 0.000 0.799 16 G N 3.192 112.010 108.800 0.030 0.000 2.155 16 G HA2 -0.314 3.652 3.960 0.011 0.000 0.257 16 G HA3 -0.314 3.652 3.960 0.011 0.000 0.257 16 G C 0.564 175.476 174.900 0.020 0.000 0.983 16 G CA -0.120 44.994 45.100 0.023 0.000 0.676 16 G HN 0.587 nan 8.290 nan 0.000 0.528 17 R N -0.656 119.858 120.500 0.024 0.000 2.615 17 R HA 0.505 4.851 4.340 0.011 0.000 0.448 17 R C 1.037 177.353 176.300 0.026 0.000 1.009 17 R CA 0.445 56.558 56.100 0.021 0.000 1.111 17 R CB 0.754 31.065 30.300 0.019 0.000 1.461 17 R HN 1.517 nan 8.270 nan 0.000 0.587 18 G N 0.990 109.808 108.800 0.029 0.000 2.526 18 G HA2 -0.212 3.754 3.960 0.011 0.000 0.250 18 G HA3 -0.212 3.754 3.960 0.011 0.000 0.250 18 G C -0.877 174.049 174.900 0.043 0.000 1.289 18 G CA -0.915 44.205 45.100 0.033 0.000 0.947 18 G HN 0.207 nan 8.290 nan 0.000 0.517 19 E N 1.184 121.413 120.200 0.049 0.000 2.371 19 E HA 0.449 4.806 4.350 0.011 0.000 0.257 19 E C -2.079 174.569 176.600 0.080 0.000 1.134 19 E CA -1.159 55.277 56.400 0.060 0.000 0.919 19 E CB 0.562 30.297 29.700 0.059 0.000 1.025 19 E HN 0.312 nan 8.360 nan 0.000 0.438 20 P HA -0.016 nan 4.420 nan 0.000 0.266 20 P C -0.922 176.476 177.300 0.163 0.000 1.195 20 P CA 0.090 63.268 63.100 0.130 0.000 0.768 20 P CB 0.493 32.286 31.700 0.156 0.000 0.838 21 R N 2.879 123.474 120.500 0.158 0.000 2.438 21 R HA 0.455 4.802 4.340 0.011 0.000 0.287 21 R C -1.285 175.186 176.300 0.285 0.000 1.077 21 R CA 0.011 56.215 56.100 0.173 0.000 1.034 21 R CB -0.179 30.183 30.300 0.105 0.000 0.993 21 R HN 0.387 nan 8.270 nan 0.000 0.459 22 F N 5.859 125.894 119.950 0.143 0.000 2.547 22 F HA 0.569 5.102 4.527 0.010 0.000 0.316 22 F C -1.397 174.525 175.800 0.204 0.000 1.121 22 F CA -0.901 57.225 58.000 0.209 0.000 0.911 22 F CB 1.204 40.358 39.000 0.257 0.000 1.179 22 F HN 0.347 nan 8.300 nan 0.000 0.443 23 I N 5.650 125.954 120.570 -0.442 0.000 2.499 23 I HA 0.633 4.810 4.170 0.011 0.000 0.288 23 I C -0.869 174.896 176.117 -0.588 0.000 1.048 23 I CA -0.919 60.159 61.300 -0.370 0.000 1.062 23 I CB 1.808 39.712 38.000 -0.159 0.000 1.238 23 I HN 0.788 nan 8.210 nan 0.000 0.426 24 A N 6.494 129.059 122.820 -0.425 0.000 2.342 24 A HA 0.886 5.213 4.320 0.011 0.000 0.323 24 A C -0.706 176.735 177.584 -0.238 0.000 1.125 24 A CA -0.533 51.263 52.037 -0.402 0.000 0.785 24 A CB 1.809 20.683 19.000 -0.211 0.000 1.221 24 A HN 0.570 nan 8.150 nan 0.000 0.463 25 V N -0.649 119.115 119.914 -0.250 0.000 2.962 25 V HA 1.002 5.129 4.120 0.011 0.000 0.313 25 V C 0.019 176.044 176.094 -0.114 0.000 1.099 25 V CA -0.154 62.056 62.300 -0.150 0.000 0.971 25 V CB 1.557 33.342 31.823 -0.063 0.000 1.028 25 V HN 1.525 nan 8.190 nan 0.000 0.430 26 G N 1.281 109.878 108.800 -0.338 0.000 2.542 26 G HA2 0.717 4.683 3.960 0.011 0.000 0.311 26 G HA3 0.717 4.683 3.960 0.011 0.000 0.311 26 G C -2.101 172.561 174.900 -0.397 0.000 1.298 26 G CA -0.653 44.083 45.100 -0.607 0.000 0.973 26 G HN 0.685 nan 8.290 nan 0.000 0.487 27 Y N 0.223 120.568 120.300 0.075 0.000 2.499 27 Y HA 0.533 5.090 4.550 0.012 0.000 0.347 27 Y C -0.088 176.095 175.900 0.470 0.000 0.987 27 Y CA -0.776 57.556 58.100 0.386 0.000 1.044 27 Y CB 2.921 41.578 38.460 0.328 0.000 1.245 27 Y HN 0.372 nan 8.280 nan 0.000 0.461 28 V N 4.244 124.512 119.914 0.590 0.000 2.357 28 V HA 0.291 4.417 4.120 0.011 0.000 0.284 28 V C -0.267 176.055 176.094 0.379 0.000 1.018 28 V CA -0.718 61.786 62.300 0.341 0.000 0.841 28 V CB 0.718 32.601 31.823 0.101 0.000 0.991 28 V HN 0.977 nan 8.190 nan 0.000 0.437 29 D N 3.383 123.972 120.400 0.315 0.000 3.685 29 D HA -0.231 4.416 4.640 0.011 0.000 0.152 29 D C 0.473 176.969 176.300 0.326 0.000 0.966 29 D CA 1.712 55.877 54.000 0.274 0.000 1.085 29 D CB -0.335 40.643 40.800 0.298 0.000 0.521 29 D HN 0.706 nan 8.370 nan 0.000 0.543 30 D N 0.727 121.346 120.400 0.365 0.000 2.491 30 D HA 0.161 4.808 4.640 0.011 0.000 0.228 30 D C -0.295 176.460 176.300 0.758 0.000 1.183 30 D CA 0.393 54.647 54.000 0.424 0.000 0.827 30 D CB 0.238 41.108 40.800 0.117 0.000 0.989 30 D HN 0.036 nan 8.370 nan 0.000 0.494 31 T N 0.918 115.905 114.554 0.722 0.000 2.791 31 T HA 0.173 4.529 4.350 0.011 0.000 0.288 31 T C -0.053 174.827 174.700 0.299 0.000 0.999 31 T CA -0.546 61.870 62.100 0.526 0.000 0.952 31 T CB 2.560 71.719 68.868 0.485 0.000 0.938 31 T HN -0.031 nan 8.240 nan 0.000 0.444 32 Q N 2.415 122.129 119.800 -0.144 0.000 2.327 32 Q HA 0.350 4.697 4.340 0.011 0.000 0.254 32 Q C -0.182 175.717 176.000 -0.169 0.000 0.952 32 Q CA -0.227 55.185 55.803 -0.652 0.000 0.884 32 Q CB 0.402 28.639 28.738 -0.834 0.000 1.224 32 Q HN 0.815 nan 8.270 nan 0.000 0.422 33 F N 1.854 121.584 119.950 -0.365 0.000 2.834 33 F HA 0.309 4.843 4.527 0.011 0.000 0.332 33 F C -0.561 175.091 175.800 -0.247 0.000 1.056 33 F CA -0.375 57.382 58.000 -0.405 0.000 1.178 33 F CB 0.296 38.935 39.000 -0.602 0.000 1.037 33 F HN 0.197 nan 8.300 nan 0.000 0.580 34 V N 0.547 120.062 119.914 -0.665 0.000 3.078 34 V HA 0.861 4.988 4.120 0.011 0.000 0.311 34 V C -0.834 175.117 176.094 -0.238 0.000 1.138 34 V CA -1.190 60.917 62.300 -0.321 0.000 1.007 34 V CB 1.949 33.631 31.823 -0.236 0.000 1.045 34 V HN 0.575 nan 8.190 nan 0.000 0.432 35 R N 1.609 122.063 120.500 -0.076 0.000 2.739 35 R HA 0.853 5.200 4.340 0.011 0.000 0.271 35 R C -2.131 174.232 176.300 0.104 0.000 1.010 35 R CA -0.674 55.398 56.100 -0.048 0.000 0.897 35 R CB 2.192 32.437 30.300 -0.092 0.000 1.236 35 R HN 0.866 nan 8.270 nan 0.000 0.466 36 F N 1.197 121.115 119.950 -0.053 0.000 2.569 36 F HA 0.454 4.988 4.527 0.011 0.000 0.312 36 F C -1.743 174.059 175.800 0.004 0.000 1.109 36 F CA -0.676 57.338 58.000 0.023 0.000 0.919 36 F CB 2.441 41.518 39.000 0.128 0.000 1.211 36 F HN 0.730 nan 8.300 nan 0.000 0.446 37 D N 2.472 122.467 120.400 -0.676 0.000 2.593 37 D HA 0.218 4.865 4.640 0.011 0.000 0.251 37 D C 0.492 176.437 176.300 -0.591 0.000 1.140 37 D CA -0.078 53.666 54.000 -0.428 0.000 0.855 37 D CB 2.115 42.759 40.800 -0.261 0.000 1.267 37 D HN 0.511 nan 8.370 nan 0.000 0.532 38 S N 2.501 118.100 115.700 -0.169 0.000 2.419 38 S HA -0.153 4.323 4.470 0.011 0.000 0.233 38 S C 0.988 175.561 174.600 -0.044 0.000 1.016 38 S CA 0.816 59.025 58.200 0.014 0.000 0.974 38 S CB 0.046 63.417 63.200 0.285 0.000 0.786 38 S HN 0.408 nan 8.310 nan 0.000 0.492 39 D N 1.974 122.337 120.400 -0.062 0.000 2.348 39 D HA 0.420 5.067 4.640 0.011 0.000 0.211 39 D C 0.803 177.056 176.300 -0.078 0.000 0.998 39 D CA 0.578 54.551 54.000 -0.044 0.000 0.873 39 D CB 0.051 40.836 40.800 -0.025 0.000 0.925 39 D HN 0.602 nan 8.370 nan 0.000 0.524 40 A N 0.189 122.923 122.820 -0.143 0.000 2.304 40 A HA 0.582 4.909 4.320 0.011 0.000 0.271 40 A C 1.480 178.998 177.584 -0.110 0.000 1.091 40 A CA 0.220 52.175 52.037 -0.136 0.000 0.812 40 A CB 0.763 19.653 19.000 -0.184 0.000 1.056 40 A HN 0.106 nan 8.150 nan 0.000 0.489 41 A N 0.615 123.387 122.820 -0.079 0.000 1.969 41 A HA -0.025 4.301 4.320 0.011 0.000 0.218 41 A C 2.351 179.909 177.584 -0.043 0.000 1.169 41 A CA 2.178 54.184 52.037 -0.051 0.000 0.635 41 A CB -0.984 17.992 19.000 -0.041 0.000 0.810 41 A HN 1.624 nan 8.150 nan 0.000 0.445 42 S N -1.491 114.173 115.700 -0.059 0.000 2.402 42 S HA -0.148 4.328 4.470 0.011 0.000 0.229 42 S C 0.860 175.470 174.600 0.016 0.000 1.021 42 S CA 1.051 59.233 58.200 -0.030 0.000 0.974 42 S CB -0.330 62.843 63.200 -0.045 0.000 0.800 42 S HN 0.542 nan 8.310 nan 0.000 0.484 43 Q N 0.549 120.349 119.800 0.000 0.000 2.457 43 Q HA -0.142 4.205 4.340 0.011 0.000 0.283 43 Q C -0.731 175.476 176.000 0.345 0.000 1.234 43 Q CA 0.951 56.843 55.803 0.148 0.000 0.877 43 Q CB -1.293 27.538 28.738 0.156 0.000 1.250 43 Q HN 0.647 nan 8.270 nan 0.000 0.481 44 R N -0.203 120.458 120.500 0.268 0.000 2.807 44 R HA 0.519 4.866 4.340 0.011 0.000 0.276 44 R C 0.143 176.703 176.300 0.432 0.000 0.979 44 R CA -1.352 54.938 56.100 0.315 0.000 0.928 44 R CB 0.895 31.280 30.300 0.142 0.000 1.191 44 R HN 0.155 nan 8.270 nan 0.000 0.471 45 M N 1.899 121.763 119.600 0.441 0.000 2.246 45 M HA 0.080 4.566 4.480 0.011 0.000 0.350 45 M C -0.477 176.021 176.300 0.329 0.000 1.406 45 M CA 1.130 56.682 55.300 0.420 0.000 1.089 45 M CB 0.246 33.065 32.600 0.364 0.000 1.782 45 M HN 0.353 nan 8.290 nan 0.000 0.457 46 E N 6.750 127.054 120.200 0.173 0.000 2.256 46 E HA 0.514 4.871 4.350 0.011 0.000 0.267 46 E C -2.528 174.027 176.600 -0.074 0.000 0.892 46 E CA -2.158 54.187 56.400 -0.091 0.000 0.775 46 E CB 1.327 30.961 29.700 -0.109 0.000 1.207 46 E HN 0.478 nan 8.360 nan 0.000 0.420 47 P HA 0.096 nan 4.420 nan 0.000 0.271 47 P C -0.225 176.986 177.300 -0.149 0.000 1.218 47 P CA -0.198 62.829 63.100 -0.121 0.000 0.780 47 P CB 0.929 32.475 31.700 -0.258 0.000 0.901 48 R N 0.545 120.950 120.500 -0.158 0.000 2.538 48 R HA 0.483 4.830 4.340 0.011 0.000 0.372 48 R C -0.078 176.088 176.300 -0.223 0.000 0.950 48 R CA -0.264 55.726 56.100 -0.184 0.000 1.168 48 R CB 0.751 30.936 30.300 -0.192 0.000 1.542 48 R HN 0.565 nan 8.270 nan 0.000 0.536 49 A N 1.049 123.668 122.820 -0.335 0.000 2.449 49 A HA 0.626 4.952 4.320 0.011 0.000 0.302 49 A C -2.180 175.099 177.584 -0.509 0.000 1.048 49 A CA -1.264 50.477 52.037 -0.493 0.000 0.708 49 A CB 1.892 20.308 19.000 -0.973 0.000 1.274 49 A HN -0.196 nan 8.150 nan 0.000 0.410 50 P HA -0.155 nan 4.420 nan 0.000 0.216 50 P C 1.313 178.551 177.300 -0.103 0.000 1.150 50 P CA 1.654 64.669 63.100 -0.143 0.000 0.843 50 P CB -0.137 31.562 31.700 -0.001 0.000 0.787 51 W N -1.323 119.988 121.300 0.018 0.000 2.800 51 W HA 0.141 4.808 4.660 0.011 0.000 0.249 51 W C 1.172 177.708 176.519 0.030 0.000 1.294 51 W CA -0.161 57.194 57.345 0.016 0.000 1.402 51 W CB -1.270 28.186 29.460 -0.008 0.000 1.126 51 W HN -0.101 nan 8.180 nan 0.000 0.652 52 I N 1.658 122.055 120.570 -0.288 0.000 3.419 52 I HA -0.033 4.143 4.170 0.011 0.000 0.286 52 I C 2.141 178.353 176.117 0.157 0.000 1.268 52 I CA 0.875 62.115 61.300 -0.100 0.000 1.414 52 I CB -0.292 37.569 38.000 -0.231 0.000 1.074 52 I HN -0.133 nan 8.210 nan 0.000 0.457 53 E N 0.306 120.564 120.200 0.097 0.000 2.204 53 E HA -0.275 4.081 4.350 0.011 0.000 0.195 53 E C 1.834 178.553 176.600 0.199 0.000 0.990 53 E CA 1.290 57.772 56.400 0.137 0.000 0.821 53 E CB -0.116 29.589 29.700 0.008 0.000 0.750 53 E HN 0.694 nan 8.360 nan 0.000 0.477 54 Q N 0.886 120.783 119.800 0.161 0.000 2.436 54 Q HA -0.023 4.324 4.340 0.011 0.000 0.209 54 Q C 0.086 176.183 176.000 0.161 0.000 0.965 54 Q CA 0.451 56.343 55.803 0.148 0.000 0.910 54 Q CB 0.014 28.825 28.738 0.121 0.000 0.980 54 Q HN 0.044 nan 8.270 nan 0.000 0.491 55 E N 2.014 122.299 120.200 0.142 0.000 2.414 55 E HA 0.124 4.481 4.350 0.011 0.000 0.263 55 E C 0.322 177.066 176.600 0.239 0.000 1.000 55 E CA 0.598 56.997 56.400 -0.001 0.000 0.914 55 E CB 0.639 29.917 29.700 -0.703 0.000 0.948 55 E HN 0.361 nan 8.360 nan 0.000 0.444 56 G N 2.899 111.815 108.800 0.195 0.000 2.563 56 G HA2 0.174 4.141 3.960 0.011 0.000 0.283 56 G HA3 0.174 4.141 3.960 0.011 0.000 0.283 56 G C -1.472 173.644 174.900 0.360 0.000 1.309 56 G CA -0.845 44.413 45.100 0.263 0.000 1.022 56 G HN 0.313 nan 8.290 nan 0.000 0.501 57 P HA -0.053 nan 4.420 nan 0.000 0.220 57 P C 1.036 178.491 177.300 0.257 0.000 1.148 57 P CA 1.090 64.381 63.100 0.318 0.000 0.803 57 P CB 0.309 32.131 31.700 0.202 0.000 0.782 58 E N -1.191 119.126 120.200 0.194 0.000 2.150 58 E HA -0.180 4.177 4.350 0.011 0.000 0.193 58 E C 2.039 178.703 176.600 0.107 0.000 0.985 58 E CA 0.884 57.367 56.400 0.138 0.000 0.814 58 E CB -1.000 28.775 29.700 0.126 0.000 0.752 58 E HN 0.354 nan 8.360 nan 0.000 0.466 59 Y N -0.902 119.376 120.300 -0.037 0.000 2.184 59 Y HA -0.203 4.354 4.550 0.011 0.000 0.290 59 Y C 1.505 177.232 175.900 -0.289 0.000 1.129 59 Y CA 1.539 59.505 58.100 -0.224 0.000 1.144 59 Y CB -0.207 38.023 38.460 -0.382 0.000 0.995 59 Y HN 0.048 nan 8.280 nan 0.000 0.513 60 W N 0.770 122.246 121.300 0.294 0.000 2.388 60 W HA -0.120 4.547 4.660 0.011 0.000 0.294 60 W C 2.059 178.607 176.519 0.048 0.000 1.212 60 W CA 0.961 58.411 57.345 0.174 0.000 1.271 60 W CB -0.350 29.221 29.460 0.186 0.000 1.126 60 W HN 0.054 nan 8.180 nan 0.000 0.535 61 D N -0.431 120.109 120.400 0.232 0.000 2.117 61 D HA -0.121 4.526 4.640 0.011 0.000 0.197 61 D C 2.403 178.716 176.300 0.022 0.000 0.987 61 D CA 1.848 55.920 54.000 0.121 0.000 0.829 61 D CB -1.058 39.802 40.800 0.101 0.000 0.961 61 D HN 0.209 nan 8.370 nan 0.000 0.460 62 G N 0.752 109.524 108.800 -0.046 0.000 2.394 62 G HA2 -0.200 3.767 3.960 0.011 0.000 0.215 62 G HA3 -0.200 3.767 3.960 0.011 0.000 0.215 62 G C 1.529 176.311 174.900 -0.197 0.000 1.165 62 G CA 0.345 45.371 45.100 -0.123 0.000 0.784 62 G HN 0.122 nan 8.290 nan 0.000 0.535 63 E N 0.547 120.572 120.200 -0.292 0.000 2.150 63 E HA -0.063 4.294 4.350 0.011 0.000 0.193 63 E C 2.731 179.237 176.600 -0.157 0.000 0.985 63 E CA 1.040 57.254 56.400 -0.310 0.000 0.814 63 E CB -0.631 28.784 29.700 -0.474 0.000 0.752 63 E HN 0.304 nan 8.360 nan 0.000 0.466 64 T N 1.219 115.745 114.554 -0.046 0.000 2.708 64 T HA -0.160 4.196 4.350 0.011 0.000 0.266 64 T C 1.936 176.556 174.700 -0.133 0.000 1.037 64 T CA 1.495 63.574 62.100 -0.035 0.000 1.146 64 T CB -0.080 68.841 68.868 0.088 0.000 0.865 64 T HN 0.186 nan 8.240 nan 0.000 0.435 65 R N 1.195 121.638 120.500 -0.095 0.000 2.081 65 R HA -0.082 4.264 4.340 0.011 0.000 0.235 65 R C 2.176 178.394 176.300 -0.137 0.000 1.131 65 R CA 1.522 57.560 56.100 -0.103 0.000 0.960 65 R CB -0.088 30.170 30.300 -0.069 0.000 0.856 65 R HN 0.296 nan 8.270 nan 0.000 0.436 66 K N -0.013 120.300 120.400 -0.144 0.000 2.057 66 K HA -0.082 4.245 4.320 0.011 0.000 0.206 66 K C 2.002 178.537 176.600 -0.109 0.000 1.050 66 K CA 1.296 57.516 56.287 -0.113 0.000 0.935 66 K CB -0.186 32.236 32.500 -0.131 0.000 0.715 66 K HN 0.047 nan 8.250 nan 0.000 0.439 67 V N 1.599 121.366 119.914 -0.246 0.000 2.548 67 V HA -0.204 3.923 4.120 0.011 0.000 0.249 67 V C 1.711 177.538 176.094 -0.446 0.000 1.055 67 V CA 1.662 63.777 62.300 -0.308 0.000 1.065 67 V CB -0.158 31.492 31.823 -0.288 0.000 0.681 67 V HN 0.230 nan 8.190 nan 0.000 0.462 68 K N 0.036 120.129 120.400 -0.511 0.000 2.147 68 K HA -0.069 4.258 4.320 0.011 0.000 0.205 68 K C 2.187 178.589 176.600 -0.329 0.000 1.049 68 K CA 1.366 57.376 56.287 -0.462 0.000 0.936 68 K CB -0.341 31.986 32.500 -0.288 0.000 0.722 68 K HN 0.561 nan 8.250 nan 0.000 0.446 69 A N 0.659 123.343 122.820 -0.227 0.000 1.968 69 A HA -0.155 4.171 4.320 0.011 0.000 0.217 69 A C 1.600 179.052 177.584 -0.221 0.000 1.169 69 A CA 1.325 53.252 52.037 -0.183 0.000 0.638 69 A CB -0.568 18.351 19.000 -0.135 0.000 0.812 69 A HN 0.246 nan 8.150 nan 0.000 0.446 70 H N 0.427 119.261 119.070 -0.394 0.000 2.353 70 H HA -0.109 4.453 4.556 0.011 0.000 0.300 70 H C 2.742 177.655 175.328 -0.691 0.000 1.090 70 H CA 2.017 57.772 56.048 -0.489 0.000 1.327 70 H CB -0.187 29.270 29.762 -0.507 0.000 1.383 70 H HN 0.645 nan 8.280 nan 0.000 0.508 71 S N 0.083 115.258 115.700 -0.874 0.000 2.382 71 S HA -0.204 4.272 4.470 0.011 0.000 0.228 71 S C 1.962 176.291 174.600 -0.451 0.000 1.027 71 S CA 1.113 58.581 58.200 -1.219 0.000 0.991 71 S CB -0.046 62.330 63.200 -1.374 0.000 0.823 71 S HN 0.328 nan 8.310 nan 0.000 0.469 72 Q N 0.837 120.451 119.800 -0.309 0.000 2.123 72 Q HA 0.005 4.352 4.340 0.011 0.000 0.199 72 Q C 2.401 178.349 176.000 -0.087 0.000 0.966 72 Q CA 1.755 57.467 55.803 -0.152 0.000 0.845 72 Q CB -1.278 27.381 28.738 -0.132 0.000 0.907 72 Q HN 0.665 nan 8.270 nan 0.000 0.439 73 T N 0.118 114.608 114.554 -0.106 0.000 2.777 73 T HA -0.117 4.239 4.350 0.011 0.000 0.266 73 T C 1.583 176.364 174.700 0.134 0.000 1.040 73 T CA 1.128 63.217 62.100 -0.018 0.000 1.141 73 T CB -0.247 68.581 68.868 -0.066 0.000 0.868 73 T HN 0.478 nan 8.240 nan 0.000 0.444 74 H N 0.458 119.531 119.070 0.004 0.000 2.423 74 H HA 0.073 4.636 4.556 0.012 0.000 0.297 74 H C 2.695 178.062 175.328 0.065 0.000 1.075 74 H CA 0.588 56.693 56.048 0.094 0.000 1.342 74 H CB 0.176 30.041 29.762 0.172 0.000 1.395 74 H HN 0.202 nan 8.280 nan 0.000 0.530 75 R N 0.295 120.883 120.500 0.146 0.000 2.091 75 R HA -0.124 4.223 4.340 0.011 0.000 0.238 75 R C 2.391 178.718 176.300 0.044 0.000 1.136 75 R CA 1.360 57.509 56.100 0.082 0.000 0.959 75 R CB -0.306 30.014 30.300 0.034 0.000 0.856 75 R HN 0.129 nan 8.270 nan 0.000 0.437 76 V N 1.489 121.418 119.914 0.025 0.000 2.343 76 V HA -0.232 3.894 4.120 0.011 0.000 0.247 76 V C 1.583 177.653 176.094 -0.039 0.000 1.051 76 V CA 1.903 64.196 62.300 -0.012 0.000 1.036 76 V CB -0.457 31.357 31.823 -0.016 0.000 0.654 76 V HN 0.250 nan 8.190 nan 0.000 0.451 77 D N 0.130 120.530 120.400 -0.000 0.000 2.117 77 D HA -0.129 4.518 4.640 0.011 0.000 0.197 77 D C 2.129 178.352 176.300 -0.128 0.000 0.987 77 D CA 1.157 55.120 54.000 -0.061 0.000 0.829 77 D CB -0.279 40.560 40.800 0.065 0.000 0.961 77 D HN 0.336 nan 8.370 nan 0.000 0.460 78 L N 0.426 121.630 121.223 -0.031 0.000 2.083 78 L HA -0.095 4.252 4.340 0.011 0.000 0.209 78 L C 2.541 179.365 176.870 -0.077 0.000 1.083 78 L CA 1.427 56.257 54.840 -0.017 0.000 0.752 78 L CB -0.636 41.475 42.059 0.086 0.000 0.899 78 L HN 0.095 nan 8.230 nan 0.000 0.433 79 G N -0.988 107.766 108.800 -0.077 0.000 2.421 79 G HA2 -0.242 3.724 3.960 0.011 0.000 0.216 79 G HA3 -0.242 3.724 3.960 0.011 0.000 0.216 79 G C 1.572 176.354 174.900 -0.196 0.000 1.171 79 G CA 1.279 46.320 45.100 -0.098 0.000 0.775 79 G HN 0.280 nan 8.290 nan 0.000 0.543 80 T N 1.475 115.857 114.554 -0.286 0.000 2.708 80 T HA -0.069 4.288 4.350 0.011 0.000 0.266 80 T C 2.460 176.710 174.700 -0.750 0.000 1.037 80 T CA 1.123 62.910 62.100 -0.521 0.000 1.146 80 T CB -0.257 68.276 68.868 -0.557 0.000 0.865 80 T HN 0.151 nan 8.240 nan 0.000 0.435 81 L N 0.751 121.597 121.223 -0.628 0.000 2.083 81 L HA -0.087 4.259 4.340 0.011 0.000 0.209 81 L C 2.787 179.513 176.870 -0.239 0.000 1.083 81 L CA 1.415 55.904 54.840 -0.584 0.000 0.752 81 L CB -0.545 40.860 42.059 -1.089 0.000 0.899 81 L HN 0.201 nan 8.230 nan 0.000 0.433 82 R N 0.433 120.818 120.500 -0.193 0.000 2.120 82 R HA -0.133 4.214 4.340 0.011 0.000 0.234 82 R C 2.166 178.446 176.300 -0.034 0.000 1.123 82 R CA 1.520 57.575 56.100 -0.075 0.000 0.975 82 R CB -0.496 29.761 30.300 -0.072 0.000 0.866 82 R HN 0.341 nan 8.270 nan 0.000 0.446 83 G N -0.209 108.526 108.800 -0.108 0.000 2.394 83 G HA2 -0.222 3.745 3.960 0.011 0.000 0.215 83 G HA3 -0.222 3.745 3.960 0.011 0.000 0.215 83 G C 0.850 175.768 174.900 0.029 0.000 1.165 83 G CA 0.311 45.379 45.100 -0.054 0.000 0.784 83 G HN 0.270 nan 8.290 nan 0.000 0.535 84 Y N -0.019 120.192 120.300 -0.149 0.000 2.207 84 Y HA -0.050 4.507 4.550 0.011 0.000 0.287 84 Y C 2.020 177.719 175.900 -0.334 0.000 1.156 84 Y CA 0.140 58.072 58.100 -0.280 0.000 1.182 84 Y CB -0.738 37.458 38.460 -0.440 0.000 0.979 84 Y HN 0.312 nan 8.280 nan 0.000 0.521 85 Y N -0.339 120.035 120.300 0.125 0.000 2.468 85 Y HA 0.139 4.693 4.550 0.007 0.000 0.268 85 Y C 0.362 176.300 175.900 0.063 0.000 1.177 85 Y CA -0.553 57.608 58.100 0.101 0.000 1.265 85 Y CB -0.820 37.724 38.460 0.140 0.000 1.103 85 Y HN 0.101 nan 8.280 nan 0.000 0.522 86 N N 0.868 119.650 118.700 0.135 0.000 2.727 86 N HA -0.240 4.506 4.740 0.011 0.000 0.249 86 N C -0.718 174.850 175.510 0.097 0.000 1.048 86 N CA 0.593 53.698 53.050 0.092 0.000 0.714 86 N CB -0.977 37.556 38.487 0.076 0.000 0.959 86 N HN 0.500 nan 8.380 nan 0.000 0.544 87 Q N -0.157 119.699 119.800 0.093 0.000 2.205 87 Q HA 0.533 4.880 4.340 0.011 0.000 0.249 87 Q C 0.406 176.449 176.000 0.071 0.000 0.948 87 Q CA -0.723 55.129 55.803 0.082 0.000 0.895 87 Q CB 1.214 29.965 28.738 0.022 0.000 1.249 87 Q HN 0.400 nan 8.270 nan 0.000 0.458 88 S N -0.319 115.441 115.700 0.100 0.000 2.632 88 S HA 0.043 4.519 4.470 0.011 0.000 0.267 88 S C 0.868 175.525 174.600 0.096 0.000 1.276 88 S CA -0.605 57.645 58.200 0.084 0.000 0.998 88 S CB 1.279 64.526 63.200 0.078 0.000 0.953 88 S HN 0.822 nan 8.310 nan 0.000 0.547 89 E N 0.848 121.090 120.200 0.070 0.000 2.153 89 E HA -0.153 4.203 4.350 0.011 0.000 0.194 89 E C 1.670 178.318 176.600 0.080 0.000 0.988 89 E CA 1.352 57.791 56.400 0.065 0.000 0.811 89 E CB -0.351 29.375 29.700 0.044 0.000 0.746 89 E HN 0.820 nan 8.360 nan 0.000 0.466 90 A N 0.515 123.381 122.820 0.077 0.000 2.169 90 A HA 0.288 4.615 4.320 0.011 0.000 0.210 90 A C 1.272 178.890 177.584 0.057 0.000 1.168 90 A CA 0.532 52.605 52.037 0.060 0.000 0.813 90 A CB 0.051 19.075 19.000 0.040 0.000 0.861 90 A HN 0.228 nan 8.150 nan 0.000 0.481 91 G N -0.108 108.740 108.800 0.080 0.000 2.503 91 G HA2 0.394 4.360 3.960 0.011 0.000 0.257 91 G HA3 0.394 4.360 3.960 0.011 0.000 0.257 91 G C 0.061 174.925 174.900 -0.061 0.000 1.214 91 G CA 0.391 45.485 45.100 -0.010 0.000 0.839 91 G HN 0.261 nan 8.290 nan 0.000 0.559 92 S N 0.428 116.015 115.700 -0.189 0.000 2.537 92 S HA 0.430 4.906 4.470 0.011 0.000 0.275 92 S C -0.253 174.089 174.600 -0.430 0.000 1.272 92 S CA -0.676 57.428 58.200 -0.160 0.000 1.050 92 S CB 0.144 63.283 63.200 -0.101 0.000 0.961 92 S HN 0.586 nan 8.310 nan 0.000 0.496 93 H N 1.787 120.859 119.070 0.003 0.000 2.855 93 H HA 0.488 5.050 4.556 0.009 0.000 0.363 93 H C -0.690 174.632 175.328 -0.011 0.000 1.185 93 H CA -0.617 55.401 56.048 -0.049 0.000 1.174 93 H CB 1.963 31.742 29.762 0.030 0.000 1.857 93 H HN 0.526 nan 8.280 nan 0.000 0.565 94 T N 1.965 116.541 114.554 0.036 0.000 2.841 94 T HA 0.349 4.706 4.350 0.011 0.000 0.285 94 T C -0.155 174.609 174.700 0.107 0.000 0.991 94 T CA -0.793 61.337 62.100 0.050 0.000 0.966 94 T CB 1.283 70.138 68.868 -0.021 0.000 0.962 94 T HN 0.442 nan 8.240 nan 0.000 0.438 95 V N 1.844 121.813 119.914 0.092 0.000 2.513 95 V HA 0.744 4.870 4.120 0.011 0.000 0.299 95 V C -0.728 175.266 176.094 -0.167 0.000 1.035 95 V CA -0.842 61.416 62.300 -0.069 0.000 0.889 95 V CB 1.550 33.230 31.823 -0.240 0.000 0.988 95 V HN 0.857 nan 8.190 nan 0.000 0.440 96 Q N 2.975 122.622 119.800 -0.255 0.000 2.375 96 Q HA 0.679 5.026 4.340 0.011 0.000 0.271 96 Q C -0.904 174.988 176.000 -0.180 0.000 1.074 96 Q CA -0.734 55.017 55.803 -0.087 0.000 0.808 96 Q CB 3.265 32.024 28.738 0.035 0.000 1.327 96 Q HN 0.867 nan 8.270 nan 0.000 0.441 97 R N 2.781 123.362 120.500 0.135 0.000 2.621 97 R HA 0.662 5.008 4.340 0.011 0.000 0.284 97 R C -1.629 174.879 176.300 0.345 0.000 0.998 97 R CA -0.474 55.781 56.100 0.257 0.000 0.895 97 R CB 1.447 31.991 30.300 0.407 0.000 1.195 97 R HN 0.797 nan 8.270 nan 0.000 0.450 98 M N 2.722 122.462 119.600 0.234 0.000 2.446 98 M HA 0.559 5.045 4.480 0.011 0.000 0.294 98 M C -1.812 174.583 176.300 0.158 0.000 1.158 98 M CA -0.899 54.426 55.300 0.042 0.000 0.899 98 M CB 2.268 34.802 32.600 -0.109 0.000 1.687 98 M HN 0.625 nan 8.290 nan 0.000 0.455 99 Y N -0.297 120.078 120.300 0.125 0.000 2.670 99 Y HA 0.999 5.556 4.550 0.010 0.000 0.334 99 Y C -0.483 175.586 175.900 0.281 0.000 1.185 99 Y CA -0.339 57.896 58.100 0.224 0.000 1.053 99 Y CB 0.987 39.476 38.460 0.048 0.000 1.298 99 Y HN 1.246 nan 8.280 nan 0.000 0.459 100 G N -0.713 108.307 108.800 0.367 0.000 2.352 100 G HA2 0.454 4.421 3.960 0.011 0.000 0.283 100 G HA3 0.454 4.421 3.960 0.011 0.000 0.283 100 G C -1.581 173.010 174.900 -0.516 0.000 1.308 100 G CA -0.432 44.754 45.100 0.143 0.000 0.892 100 G HN 1.690 nan 8.290 nan 0.000 0.504 101 c N -1.016 117.442 118.600 -0.237 0.000 2.898 101 c HA 0.906 5.483 4.570 0.011 0.000 0.304 101 c C -1.259 172.814 174.090 -0.028 0.000 1.237 101 c CA -1.214 54.994 56.329 -0.202 0.000 1.529 101 c CB 1.635 44.174 42.510 0.048 0.000 2.021 101 c HN 0.756 nan 8.230 nan 0.000 0.474 102 D N 0.757 121.129 120.400 -0.048 0.000 2.342 102 D HA 0.717 5.363 4.640 0.011 0.000 0.243 102 D C -0.197 176.056 176.300 -0.078 0.000 1.019 102 D CA -0.114 53.892 54.000 0.010 0.000 0.864 102 D CB 2.121 42.945 40.800 0.041 0.000 1.315 102 D HN 0.909 nan 8.370 nan 0.000 0.468 103 V N -1.550 118.365 119.914 0.002 0.000 3.001 103 V HA 0.987 5.113 4.120 0.011 0.000 0.314 103 V C 0.511 176.645 176.094 0.066 0.000 1.099 103 V CA -0.798 61.526 62.300 0.040 0.000 0.989 103 V CB 1.545 33.431 31.823 0.104 0.000 1.040 103 V HN 0.503 nan 8.190 nan 0.000 0.434 104 G N 0.589 109.448 108.800 0.098 0.000 2.543 104 G HA2 0.413 4.379 3.960 0.011 0.000 0.267 104 G HA3 0.413 4.379 3.960 0.011 0.000 0.267 104 G C 0.802 175.817 174.900 0.191 0.000 1.406 104 G CA 0.142 45.295 45.100 0.088 0.000 1.048 104 G HN 0.972 nan 8.290 nan 0.000 0.548 105 S N 0.478 116.254 115.700 0.126 0.000 2.420 105 S HA -0.144 4.333 4.470 0.011 0.000 0.237 105 S C 1.665 176.361 174.600 0.161 0.000 1.023 105 S CA 1.824 60.120 58.200 0.160 0.000 0.991 105 S CB -0.230 63.005 63.200 0.058 0.000 0.792 105 S HN 0.735 nan 8.310 nan 0.000 0.488 106 D N -1.486 118.988 120.400 0.124 0.000 2.339 106 D HA -0.021 4.625 4.640 0.011 0.000 0.217 106 D C -0.162 176.220 176.300 0.136 0.000 1.050 106 D CA -0.172 53.841 54.000 0.022 0.000 0.856 106 D CB -0.471 40.342 40.800 0.022 0.000 0.922 106 D HN 0.379 nan 8.370 nan 0.000 0.518 107 W N 1.159 122.492 121.300 0.055 0.000 3.456 107 W HA -0.249 4.418 4.660 0.011 0.000 0.314 107 W C -0.463 176.088 176.519 0.053 0.000 1.192 107 W CA -0.602 56.779 57.345 0.061 0.000 0.654 107 W CB -2.737 26.745 29.460 0.036 0.000 2.251 107 W HN 0.132 nan 8.180 nan 0.000 1.360 108 R N 0.296 120.946 120.500 0.250 0.000 2.428 108 R HA 0.467 4.814 4.340 0.011 0.000 0.294 108 R C 0.317 176.731 176.300 0.190 0.000 1.000 108 R CA -1.254 54.962 56.100 0.194 0.000 0.960 108 R CB 0.693 31.079 30.300 0.143 0.000 1.076 108 R HN -0.150 nan 8.270 nan 0.000 0.475 109 F N 2.393 122.377 119.950 0.056 0.000 2.537 109 F HA -0.200 4.333 4.527 0.011 0.000 0.402 109 F C 0.486 176.311 175.800 0.041 0.000 1.005 109 F CA 0.505 58.525 58.000 0.034 0.000 1.203 109 F CB 0.430 39.437 39.000 0.011 0.000 0.955 109 F HN 0.468 nan 8.300 nan 0.000 0.547 110 L N 5.217 126.026 121.223 -0.690 0.000 2.590 110 L HA 0.424 4.771 4.340 0.011 0.000 0.181 110 L C -0.075 176.299 176.870 -0.826 0.000 1.134 110 L CA 0.772 55.315 54.840 -0.495 0.000 0.850 110 L CB -0.050 41.861 42.059 -0.246 0.000 1.172 110 L HN 0.669 nan 8.230 nan 0.000 0.498 111 R N -1.568 118.363 120.500 -0.948 0.000 2.774 111 R HA 0.681 5.027 4.340 0.011 0.000 0.272 111 R C -0.759 175.272 176.300 -0.448 0.000 1.000 111 R CA -0.200 55.546 56.100 -0.590 0.000 0.906 111 R CB 1.319 31.568 30.300 -0.085 0.000 1.227 111 R HN 0.163 nan 8.270 nan 0.000 0.468 112 G N 0.417 109.232 108.800 0.025 0.000 2.498 112 G HA2 0.708 4.674 3.960 0.011 0.000 0.312 112 G HA3 0.708 4.674 3.960 0.011 0.000 0.312 112 G C -1.644 173.300 174.900 0.073 0.000 1.230 112 G CA -0.704 44.414 45.100 0.030 0.000 0.968 112 G HN 0.506 nan 8.290 nan 0.000 0.481 113 Y N -1.577 118.875 120.300 0.253 0.000 2.581 113 Y HA 0.770 5.327 4.550 0.011 0.000 0.337 113 Y C -0.879 175.241 175.900 0.367 0.000 1.108 113 Y CA -1.533 56.718 58.100 0.251 0.000 1.033 113 Y CB 1.791 40.364 38.460 0.189 0.000 1.318 113 Y HN 0.798 nan 8.280 nan 0.000 0.459 114 H N 0.858 120.202 119.070 0.457 0.000 3.240 114 H HA 0.490 5.053 4.556 0.010 0.000 0.329 114 H C -1.798 173.836 175.328 0.510 0.000 1.024 114 H CA -0.316 56.023 56.048 0.486 0.000 1.487 114 H CB 1.216 31.194 29.762 0.360 0.000 1.909 114 H HN 0.837 nan 8.280 nan 0.000 0.465 115 Q N 3.458 123.603 119.800 0.575 0.000 2.397 115 Q HA 0.324 4.671 4.340 0.011 0.000 0.275 115 Q C -1.758 174.590 176.000 0.581 0.000 1.090 115 Q CA -1.089 55.040 55.803 0.544 0.000 0.809 115 Q CB 3.275 32.230 28.738 0.363 0.000 1.362 115 Q HN 0.521 nan 8.270 nan 0.000 0.431 116 Y N 0.176 120.747 120.300 0.451 0.000 2.477 116 Y HA 0.744 5.300 4.550 0.010 0.000 0.347 116 Y C -1.552 174.567 175.900 0.366 0.000 0.981 116 Y CA -0.633 57.717 58.100 0.416 0.000 1.033 116 Y CB 1.961 40.724 38.460 0.505 0.000 1.245 116 Y HN 0.733 nan 8.280 nan 0.000 0.455 117 A N 4.065 127.069 122.820 0.307 0.000 2.435 117 A HA 0.663 4.989 4.320 0.011 0.000 0.304 117 A C -2.571 175.179 177.584 0.278 0.000 1.064 117 A CA -0.572 51.658 52.037 0.323 0.000 0.727 117 A CB 1.160 20.270 19.000 0.184 0.000 1.284 117 A HN 0.657 nan 8.150 nan 0.000 0.415 118 Y N 1.280 121.671 120.300 0.152 0.000 2.361 118 Y HA 0.436 4.992 4.550 0.010 0.000 0.337 118 Y C -0.247 175.663 175.900 0.017 0.000 0.965 118 Y CA -1.116 57.002 58.100 0.030 0.000 1.091 118 Y CB 1.226 39.657 38.460 -0.047 0.000 1.182 118 Y HN 0.887 nan 8.280 nan 0.000 0.450 119 D N 4.475 124.623 120.400 -0.420 0.000 2.701 119 D HA -0.187 4.459 4.640 0.011 0.000 0.235 119 D C 1.148 177.362 176.300 -0.143 0.000 1.155 119 D CA 1.964 55.757 54.000 -0.346 0.000 0.649 119 D CB -1.151 39.343 40.800 -0.509 0.000 1.050 119 D HN 1.285 nan 8.370 nan 0.000 0.425 120 G N -0.718 108.049 108.800 -0.055 0.000 2.159 120 G HA2 -0.355 3.611 3.960 0.011 0.000 0.256 120 G HA3 -0.355 3.611 3.960 0.011 0.000 0.256 120 G C 0.294 175.212 174.900 0.030 0.000 0.977 120 G CA 0.682 45.777 45.100 -0.009 0.000 0.652 120 G HN 0.571 nan 8.290 nan 0.000 0.531 121 K N 0.419 120.857 120.400 0.063 0.000 2.318 121 K HA 0.444 4.771 4.320 0.011 0.000 0.249 121 K C -0.743 175.970 176.600 0.188 0.000 0.942 121 K CA -0.991 55.358 56.287 0.103 0.000 0.808 121 K CB 1.000 33.555 32.500 0.091 0.000 1.189 121 K HN 0.012 nan 8.250 nan 0.000 0.428 122 D N 2.381 122.890 120.400 0.182 0.000 2.583 122 D HA -0.112 4.535 4.640 0.011 0.000 0.232 122 D C -0.023 176.466 176.300 0.315 0.000 1.128 122 D CA 0.803 54.944 54.000 0.235 0.000 0.859 122 D CB 0.384 41.287 40.800 0.171 0.000 1.169 122 D HN 0.457 nan 8.370 nan 0.000 0.481 123 Y N 2.854 123.304 120.300 0.250 0.000 2.624 123 Y HA 0.396 4.952 4.550 0.010 0.000 0.260 123 Y C 0.228 176.215 175.900 0.144 0.000 1.090 123 Y CA 0.093 58.332 58.100 0.233 0.000 1.347 123 Y CB 0.572 39.244 38.460 0.353 0.000 1.349 123 Y HN 0.428 nan 8.280 nan 0.000 0.502 124 I N 0.601 121.305 120.570 0.225 0.000 2.894 124 I HA 0.668 4.845 4.170 0.011 0.000 0.302 124 I C -1.829 174.549 176.117 0.434 0.000 1.188 124 I CA -1.057 60.314 61.300 0.117 0.000 1.014 124 I CB 2.133 39.994 38.000 -0.231 0.000 1.242 124 I HN 0.209 nan 8.210 nan 0.000 0.430 125 A N 5.789 128.905 122.820 0.493 0.000 2.520 125 A HA 0.623 4.950 4.320 0.011 0.000 0.298 125 A C -1.705 176.195 177.584 0.528 0.000 1.051 125 A CA -0.529 51.839 52.037 0.551 0.000 0.690 125 A CB 1.532 20.751 19.000 0.365 0.000 1.281 125 A HN 0.567 nan 8.150 nan 0.000 0.402 126 L N 1.874 123.298 121.223 0.334 0.000 2.490 126 L HA 0.189 4.536 4.340 0.011 0.000 0.274 126 L C 0.733 177.602 176.870 -0.002 0.000 1.201 126 L CA 0.822 55.570 54.840 -0.154 0.000 0.869 126 L CB -0.042 41.896 42.059 -0.201 0.000 1.123 126 L HN 0.728 nan 8.230 nan 0.000 0.484 127 K N 3.205 123.552 120.400 -0.088 0.000 2.149 127 K HA 0.023 4.350 4.320 0.011 0.000 0.245 127 K C 1.032 177.641 176.600 0.014 0.000 1.024 127 K CA -0.347 55.937 56.287 -0.004 0.000 0.899 127 K CB 0.441 32.929 32.500 -0.020 0.000 1.038 127 K HN 0.655 nan 8.250 nan 0.000 0.496 128 E N 1.508 121.737 120.200 0.048 0.000 2.130 128 E HA -0.263 4.094 4.350 0.011 0.000 0.196 128 E C 0.970 177.609 176.600 0.066 0.000 0.998 128 E CA 2.009 58.451 56.400 0.070 0.000 0.806 128 E CB 0.036 29.774 29.700 0.062 0.000 0.738 128 E HN 0.622 nan 8.360 nan 0.000 0.459 129 D N 0.340 120.757 120.400 0.028 0.000 2.363 129 D HA -0.155 4.492 4.640 0.011 0.000 0.220 129 D C 1.249 177.546 176.300 -0.005 0.000 0.994 129 D CA 0.366 54.379 54.000 0.022 0.000 0.890 129 D CB -0.470 40.334 40.800 0.007 0.000 0.906 129 D HN 0.429 nan 8.370 nan 0.000 0.530 130 L N -1.431 119.769 121.223 -0.038 0.000 4.179 130 L HA -0.289 4.058 4.340 0.011 0.000 0.418 130 L C 1.089 177.859 176.870 -0.167 0.000 1.168 130 L CA 0.581 55.361 54.840 -0.100 0.000 0.972 130 L CB -1.687 40.355 42.059 -0.028 0.000 2.005 130 L HN 0.172 nan 8.230 nan 0.000 0.935 131 R N -0.902 119.498 120.500 -0.167 0.000 2.487 131 R HA 0.235 4.582 4.340 0.011 0.000 0.272 131 R C 0.555 176.741 176.300 -0.190 0.000 0.928 131 R CA 0.764 56.780 56.100 -0.140 0.000 1.077 131 R CB 1.048 31.314 30.300 -0.056 0.000 1.265 131 R HN 0.507 nan 8.270 nan 0.000 0.537 132 S N -1.258 114.254 115.700 -0.313 0.000 2.671 132 S HA 0.555 5.032 4.470 0.011 0.000 0.277 132 S C -1.519 172.810 174.600 -0.451 0.000 1.165 132 S CA -1.002 57.047 58.200 -0.252 0.000 0.822 132 S CB 1.371 64.541 63.200 -0.049 0.000 1.150 132 S HN 0.182 nan 8.310 nan 0.000 0.479 133 W N 0.162 121.500 121.300 0.063 0.000 2.761 133 W HA 0.617 5.283 4.660 0.010 0.000 0.340 133 W C -0.589 175.949 176.519 0.032 0.000 1.072 133 W CA -0.509 56.877 57.345 0.067 0.000 1.215 133 W CB 2.296 31.787 29.460 0.051 0.000 1.420 133 W HN 0.577 nan 8.180 nan 0.000 0.519 134 T N 2.699 117.427 114.554 0.290 0.000 2.756 134 T HA 0.623 4.979 4.350 0.011 0.000 0.290 134 T C -0.343 174.425 174.700 0.113 0.000 0.985 134 T CA -0.368 61.828 62.100 0.160 0.000 0.955 134 T CB 0.520 69.471 68.868 0.137 0.000 0.930 134 T HN 0.457 nan 8.240 nan 0.000 0.451 135 A N 2.222 125.044 122.820 0.004 0.000 2.288 135 A HA 0.760 5.087 4.320 0.011 0.000 0.320 135 A C 1.185 178.699 177.584 -0.117 0.000 1.217 135 A CA -0.687 51.262 52.037 -0.146 0.000 0.840 135 A CB 0.752 19.586 19.000 -0.276 0.000 1.179 135 A HN 0.906 nan 8.150 nan 0.000 0.504 136 A N 2.005 124.753 122.820 -0.121 0.000 2.123 136 A HA 0.361 4.687 4.320 0.011 0.000 0.214 136 A C 0.630 178.201 177.584 -0.022 0.000 1.152 136 A CA 1.577 53.597 52.037 -0.028 0.000 0.728 136 A CB -0.323 18.701 19.000 0.040 0.000 0.814 136 A HN 0.951 nan 8.150 nan 0.000 0.464 137 D N -4.273 116.081 120.400 -0.077 0.000 2.838 137 D HA 0.254 4.901 4.640 0.011 0.000 0.334 137 D C 0.518 176.745 176.300 -0.122 0.000 1.315 137 D CA -0.629 53.352 54.000 -0.033 0.000 0.917 137 D CB -0.246 40.610 40.800 0.093 0.000 1.435 137 D HN -0.181 nan 8.370 nan 0.000 0.517 138 M N -0.012 119.528 119.600 -0.100 0.000 2.200 138 M HA 0.112 4.599 4.480 0.011 0.000 0.265 138 M C 2.038 178.156 176.300 -0.304 0.000 1.066 138 M CA 1.785 56.981 55.300 -0.173 0.000 1.127 138 M CB -1.429 31.099 32.600 -0.122 0.000 1.379 138 M HN 0.675 nan 8.290 nan 0.000 0.420 139 A N 0.368 122.987 122.820 -0.335 0.000 1.933 139 A HA 0.032 4.359 4.320 0.011 0.000 0.218 139 A C 2.380 179.642 177.584 -0.537 0.000 1.175 139 A CA 1.927 53.649 52.037 -0.524 0.000 0.628 139 A CB -0.796 17.811 19.000 -0.656 0.000 0.814 139 A HN 0.474 nan 8.150 nan 0.000 0.444 140 A N -1.212 121.274 122.820 -0.557 0.000 2.066 140 A HA -0.102 4.225 4.320 0.011 0.000 0.218 140 A C 2.039 179.182 177.584 -0.735 0.000 1.157 140 A CA 1.275 52.733 52.037 -0.965 0.000 0.670 140 A CB -0.345 17.903 19.000 -1.253 0.000 0.804 140 A HN 0.524 nan 8.150 nan 0.000 0.453 141 Q N -0.376 119.071 119.800 -0.588 0.000 2.124 141 Q HA -0.129 4.217 4.340 0.011 0.000 0.202 141 Q C 2.116 177.473 176.000 -1.072 0.000 0.977 141 Q CA 1.955 57.351 55.803 -0.678 0.000 0.850 141 Q CB -0.892 27.584 28.738 -0.438 0.000 0.901 141 Q HN 0.667 nan 8.270 nan 0.000 0.429 142 T N 0.998 115.061 114.554 -0.819 0.000 2.665 142 T HA -0.156 4.200 4.350 0.011 0.000 0.268 142 T C 1.949 176.261 174.700 -0.647 0.000 1.035 142 T CA 2.007 63.684 62.100 -0.704 0.000 1.151 142 T CB -0.443 67.933 68.868 -0.821 0.000 0.862 142 T HN 0.342 nan 8.240 nan 0.000 0.438 143 T N 1.501 115.638 114.554 -0.694 0.000 2.720 143 T HA -0.123 4.233 4.350 0.011 0.000 0.268 143 T C 1.961 176.070 174.700 -0.986 0.000 1.037 143 T CA 1.496 63.099 62.100 -0.830 0.000 1.144 143 T CB -0.244 68.076 68.868 -0.914 0.000 0.864 143 T HN 0.444 nan 8.240 nan 0.000 0.444 144 K N 0.207 120.084 120.400 -0.872 0.000 2.063 144 K HA -0.205 4.122 4.320 0.011 0.000 0.208 144 K C 2.049 178.424 176.600 -0.374 0.000 1.048 144 K CA 1.739 57.627 56.287 -0.665 0.000 0.928 144 K CB -0.217 32.003 32.500 -0.467 0.000 0.713 144 K HN 0.614 nan 8.250 nan 0.000 0.442 145 H N -0.230 118.677 119.070 -0.272 0.000 2.353 145 H HA -0.060 4.503 4.556 0.011 0.000 0.300 145 H C 2.024 177.272 175.328 -0.135 0.000 1.090 145 H CA 1.491 57.437 56.048 -0.169 0.000 1.327 145 H CB 0.140 29.807 29.762 -0.160 0.000 1.383 145 H HN 0.181 nan 8.280 nan 0.000 0.508 146 K N 0.052 120.416 120.400 -0.060 0.000 2.057 146 K HA -0.154 4.172 4.320 0.011 0.000 0.206 146 K C 1.661 178.333 176.600 0.121 0.000 1.050 146 K CA 1.128 57.417 56.287 0.003 0.000 0.935 146 K CB 0.005 32.490 32.500 -0.025 0.000 0.715 146 K HN 0.322 nan 8.250 nan 0.000 0.439 147 W N 1.835 122.979 121.300 -0.260 0.000 2.436 147 W HA -0.024 4.645 4.660 0.014 0.000 0.284 147 W C 1.682 178.105 176.519 -0.160 0.000 1.225 147 W CA 0.419 57.591 57.345 -0.289 0.000 1.271 147 W CB -0.544 28.534 29.460 -0.638 0.000 1.114 147 W HN 0.193 nan 8.180 nan 0.000 0.559 148 E N -0.035 120.211 120.200 0.077 0.000 2.072 148 E HA -0.116 4.240 4.350 0.011 0.000 0.191 148 E C 2.340 178.829 176.600 -0.186 0.000 0.985 148 E CA 1.391 57.813 56.400 0.036 0.000 0.801 148 E CB -0.413 29.331 29.700 0.073 0.000 0.750 148 E HN 0.095 nan 8.360 nan 0.000 0.452 149 A N 1.126 123.877 122.820 -0.114 0.000 2.019 149 A HA -0.049 4.277 4.320 0.011 0.000 0.219 149 A C 2.184 179.668 177.584 -0.165 0.000 1.164 149 A CA 1.545 53.493 52.037 -0.149 0.000 0.644 149 A CB -0.285 18.690 19.000 -0.042 0.000 0.805 149 A HN 0.260 nan 8.150 nan 0.000 0.449 150 A N -2.048 120.722 122.820 -0.082 0.000 2.275 150 A HA 0.267 4.593 4.320 0.011 0.000 0.212 150 A C 0.557 178.179 177.584 0.063 0.000 1.201 150 A CA 0.256 52.299 52.037 0.010 0.000 0.843 150 A CB -0.528 18.482 19.000 0.017 0.000 0.873 150 A HN 0.595 nan 8.150 nan 0.000 0.492 151 H N -1.327 117.780 119.070 0.062 0.000 2.692 151 H HA -0.141 4.422 4.556 0.012 0.000 0.316 151 H C 1.185 176.535 175.328 0.038 0.000 1.176 151 H CA 0.577 56.663 56.048 0.064 0.000 1.142 151 H CB -1.985 27.796 29.762 0.031 0.000 1.475 151 H HN 0.301 nan 8.280 nan 0.000 0.423 152 V N -0.004 119.968 119.914 0.096 0.000 2.343 152 V HA -0.273 3.854 4.120 0.011 0.000 0.247 152 V C 2.660 178.812 176.094 0.097 0.000 1.051 152 V CA 2.090 64.382 62.300 -0.015 0.000 1.036 152 V CB -0.611 31.047 31.823 -0.274 0.000 0.654 152 V HN 0.716 nan 8.190 nan 0.000 0.451 153 A N 0.070 123.051 122.820 0.268 0.000 1.908 153 A HA -0.270 4.056 4.320 0.011 0.000 0.218 153 A C 2.111 179.692 177.584 -0.004 0.000 1.181 153 A CA 2.104 54.180 52.037 0.065 0.000 0.627 153 A CB -0.509 18.451 19.000 -0.067 0.000 0.818 153 A HN 0.586 nan 8.150 nan 0.000 0.445 154 E N -0.087 120.140 120.200 0.045 0.000 2.110 154 E HA -0.196 4.161 4.350 0.011 0.000 0.193 154 E C 2.241 178.836 176.600 -0.009 0.000 0.988 154 E CA 1.559 57.969 56.400 0.016 0.000 0.804 154 E CB -0.199 29.525 29.700 0.041 0.000 0.745 154 E HN 0.763 nan 8.360 nan 0.000 0.458 155 Q N -0.371 119.420 119.800 -0.015 0.000 2.083 155 Q HA -0.085 4.261 4.340 0.011 0.000 0.198 155 Q C 1.874 177.850 176.000 -0.040 0.000 0.969 155 Q CA 0.629 56.409 55.803 -0.038 0.000 0.838 155 Q CB 0.010 28.706 28.738 -0.070 0.000 0.900 155 Q HN 0.193 nan 8.270 nan 0.000 0.436 156 L N 0.794 121.978 121.223 -0.065 0.000 2.056 156 L HA -0.151 4.196 4.340 0.011 0.000 0.207 156 L C 2.372 179.259 176.870 0.029 0.000 1.078 156 L CA 1.660 56.473 54.840 -0.045 0.000 0.749 156 L CB -0.812 41.176 42.059 -0.118 0.000 0.901 156 L HN 0.145 nan 8.230 nan 0.000 0.433 157 R N -0.496 119.991 120.500 -0.023 0.000 2.091 157 R HA -0.190 4.157 4.340 0.011 0.000 0.238 157 R C 2.204 178.468 176.300 -0.061 0.000 1.136 157 R CA 1.515 57.588 56.100 -0.046 0.000 0.959 157 R CB -0.210 30.049 30.300 -0.068 0.000 0.856 157 R HN 0.340 nan 8.270 nan 0.000 0.437 158 A N 0.046 122.847 122.820 -0.033 0.000 1.908 158 A HA -0.241 4.085 4.320 0.011 0.000 0.218 158 A C 2.011 179.600 177.584 0.007 0.000 1.181 158 A CA 1.521 53.540 52.037 -0.030 0.000 0.627 158 A CB -0.904 18.091 19.000 -0.009 0.000 0.818 158 A HN 0.648 nan 8.150 nan 0.000 0.445 159 Y N 0.469 120.735 120.300 -0.057 0.000 2.089 159 Y HA -0.158 4.399 4.550 0.011 0.000 0.282 159 Y C 1.973 177.875 175.900 0.003 0.000 1.139 159 Y CA 2.005 60.091 58.100 -0.023 0.000 1.123 159 Y CB -0.419 38.015 38.460 -0.044 0.000 0.980 159 Y HN 0.198 nan 8.280 nan 0.000 0.493 160 L N 0.057 121.245 121.223 -0.058 0.000 2.083 160 L HA -0.189 4.157 4.340 0.011 0.000 0.209 160 L C 2.199 178.963 176.870 -0.176 0.000 1.083 160 L CA 1.800 56.579 54.840 -0.101 0.000 0.752 160 L CB -0.488 41.631 42.059 0.100 0.000 0.899 160 L HN 0.306 nan 8.230 nan 0.000 0.433 161 E N -0.618 119.370 120.200 -0.354 0.000 2.371 161 E HA -0.015 4.342 4.350 0.011 0.000 0.194 161 E C 1.741 178.142 176.600 -0.331 0.000 1.012 161 E CA 0.566 56.567 56.400 -0.666 0.000 0.860 161 E CB 0.183 29.460 29.700 -0.704 0.000 0.811 161 E HN 0.540 nan 8.360 nan 0.000 0.502 162 G N 0.419 109.092 108.800 -0.211 0.000 2.508 162 G HA2 -0.078 3.888 3.960 0.011 0.000 0.217 162 G HA3 -0.078 3.888 3.960 0.011 0.000 0.217 162 G C 1.387 176.242 174.900 -0.076 0.000 2.004 162 G CA 0.352 45.383 45.100 -0.115 0.000 0.750 162 G HN 0.024 nan 8.290 nan 0.000 0.730 163 T N 0.634 115.158 114.554 -0.050 0.000 2.653 163 T HA -0.270 4.087 4.350 0.011 0.000 0.268 163 T C 2.308 177.026 174.700 0.029 0.000 1.035 163 T CA 1.702 63.850 62.100 0.080 0.000 1.154 163 T CB -0.729 68.224 68.868 0.141 0.000 0.862 163 T HN 0.380 nan 8.240 nan 0.000 0.441 164 c N 1.168 119.526 118.600 -0.402 0.000 2.413 164 c HA -0.087 4.490 4.570 0.011 0.000 0.277 164 c C 2.786 176.866 174.090 -0.018 0.000 1.228 164 c CA 0.853 56.998 56.329 -0.307 0.000 1.731 164 c CB -1.286 40.881 42.510 -0.571 0.000 2.042 164 c HN 0.414 nan 8.230 nan 0.000 0.468 165 V N 0.777 120.678 119.914 -0.021 0.000 2.343 165 V HA -0.216 3.911 4.120 0.011 0.000 0.247 165 V C 2.394 178.483 176.094 -0.008 0.000 1.051 165 V CA 2.522 64.841 62.300 0.033 0.000 1.036 165 V CB -0.873 30.997 31.823 0.079 0.000 0.654 165 V HN 0.612 nan 8.190 nan 0.000 0.451 166 E N -1.129 119.062 120.200 -0.015 0.000 2.077 166 E HA -0.251 4.105 4.350 0.011 0.000 0.193 166 E C 2.016 178.463 176.600 -0.254 0.000 0.989 166 E CA 1.913 58.249 56.400 -0.106 0.000 0.800 166 E CB -0.222 29.419 29.700 -0.099 0.000 0.746 166 E HN 0.719 nan 8.360 nan 0.000 0.452 167 W N 0.371 121.546 121.300 -0.208 0.000 2.453 167 W HA -0.014 4.653 4.660 0.011 0.000 0.289 167 W C 2.072 178.188 176.519 -0.672 0.000 1.215 167 W CA 0.038 57.122 57.345 -0.435 0.000 1.297 167 W CB -0.471 28.829 29.460 -0.267 0.000 1.113 167 W HN 0.101 nan 8.180 nan 0.000 0.551 168 L N 1.289 122.432 121.223 -0.132 0.000 2.013 168 L HA -0.206 4.141 4.340 0.011 0.000 0.212 168 L C 2.311 178.973 176.870 -0.347 0.000 1.073 168 L CA 1.946 56.691 54.840 -0.157 0.000 0.753 168 L CB -0.859 41.160 42.059 -0.067 0.000 0.890 168 L HN -0.048 nan 8.230 nan 0.000 0.432 169 R N -0.852 119.458 120.500 -0.316 0.000 2.083 169 R HA -0.199 4.148 4.340 0.011 0.000 0.237 169 R C 2.460 178.586 176.300 -0.290 0.000 1.137 169 R CA 1.736 57.644 56.100 -0.320 0.000 0.951 169 R CB -0.529 29.737 30.300 -0.057 0.000 0.851 169 R HN 0.425 nan 8.270 nan 0.000 0.434 170 R N 0.212 120.509 120.500 -0.337 0.000 2.083 170 R HA -0.190 4.156 4.340 0.011 0.000 0.237 170 R C 1.900 178.087 176.300 -0.190 0.000 1.137 170 R CA 1.684 57.597 56.100 -0.312 0.000 0.951 170 R CB -0.249 29.734 30.300 -0.529 0.000 0.851 170 R HN 0.207 nan 8.270 nan 0.000 0.434 171 Y N 0.908 121.096 120.300 -0.187 0.000 2.181 171 Y HA -0.137 4.420 4.550 0.011 0.000 0.288 171 Y C 2.217 177.757 175.900 -0.601 0.000 1.146 171 Y CA 0.791 58.705 58.100 -0.310 0.000 1.164 171 Y CB -0.673 37.601 38.460 -0.310 0.000 0.982 171 Y HN 0.052 nan 8.280 nan 0.000 0.515 172 L N -0.327 120.619 121.223 -0.461 0.000 2.131 172 L HA -0.197 4.150 4.340 0.011 0.000 0.210 172 L C 2.202 178.869 176.870 -0.338 0.000 1.092 172 L CA 1.427 55.894 54.840 -0.622 0.000 0.759 172 L CB -0.399 40.966 42.059 -1.156 0.000 0.903 172 L HN 0.245 nan 8.230 nan 0.000 0.435 173 E N -0.282 119.816 120.200 -0.169 0.000 2.051 173 E HA -0.138 4.218 4.350 0.011 0.000 0.189 173 E C 1.864 178.430 176.600 -0.057 0.000 0.979 173 E CA 0.852 57.249 56.400 -0.005 0.000 0.803 173 E CB -0.005 29.727 29.700 0.053 0.000 0.761 173 E HN 0.427 nan 8.360 nan 0.000 0.451 174 N N 0.263 118.924 118.700 -0.065 0.000 2.244 174 N HA -0.072 4.675 4.740 0.011 0.000 0.183 174 N C 1.409 176.894 175.510 -0.043 0.000 1.016 174 N CA 1.186 54.243 53.050 0.012 0.000 0.866 174 N CB -0.186 38.387 38.487 0.143 0.000 0.980 174 N HN 0.140 nan 8.380 nan 0.000 0.430 175 G N 0.970 109.554 108.800 -0.360 0.000 3.609 175 G HA2 0.002 3.968 3.960 0.011 0.000 0.280 175 G HA3 0.002 3.968 3.960 0.011 0.000 0.280 175 G C 1.184 175.794 174.900 -0.484 0.000 1.155 175 G CA -0.292 44.364 45.100 -0.739 0.000 0.876 175 G HN 0.346 nan 8.290 nan 0.000 0.535 176 K N 0.351 120.612 120.400 -0.232 0.000 2.063 176 K HA -0.132 4.195 4.320 0.011 0.000 0.208 176 K C 1.668 178.220 176.600 -0.081 0.000 1.048 176 K CA 1.285 57.497 56.287 -0.124 0.000 0.928 176 K CB -0.188 32.297 32.500 -0.024 0.000 0.713 176 K HN 0.314 nan 8.250 nan 0.000 0.442 177 E N 0.499 120.665 120.200 -0.057 0.000 2.070 177 E HA -0.167 4.189 4.350 0.011 0.000 0.197 177 E C 1.766 178.343 176.600 -0.038 0.000 1.004 177 E CA 2.099 58.487 56.400 -0.021 0.000 0.805 177 E CB 0.011 29.714 29.700 0.006 0.000 0.744 177 E HN 0.472 nan 8.360 nan 0.000 0.451 178 T N 0.661 115.167 114.554 -0.079 0.000 2.814 178 T HA -0.000 4.356 4.350 0.011 0.000 0.254 178 T C 1.918 176.527 174.700 -0.152 0.000 1.037 178 T CA 0.678 62.720 62.100 -0.097 0.000 1.143 178 T CB -0.018 68.854 68.868 0.007 0.000 0.866 178 T HN 0.090 nan 8.240 nan 0.000 0.431 179 L N 0.458 121.561 121.223 -0.200 0.000 2.307 179 L HA 0.161 4.508 4.340 0.011 0.000 0.211 179 L C 1.454 178.358 176.870 0.056 0.000 1.099 179 L CA 0.791 55.562 54.840 -0.115 0.000 0.816 179 L CB -0.241 41.594 42.059 -0.374 0.000 0.952 179 L HN 0.191 nan 8.230 nan 0.000 0.455 180 Q N 1.692 121.509 119.800 0.028 0.000 2.735 180 Q HA 0.178 4.524 4.340 0.011 0.000 0.380 180 Q C -0.257 175.841 176.000 0.164 0.000 1.060 180 Q CA -0.183 55.714 55.803 0.157 0.000 1.025 180 Q CB 0.289 29.112 28.738 0.142 0.000 1.350 180 Q HN 0.408 nan 8.270 nan 0.000 0.424 181 R N -1.364 119.255 120.500 0.197 0.000 2.892 181 R HA 0.702 5.049 4.340 0.011 0.000 0.265 181 R C -0.978 175.504 176.300 0.304 0.000 1.025 181 R CA -0.592 55.621 56.100 0.188 0.000 0.982 181 R CB 1.579 31.945 30.300 0.111 0.000 1.185 181 R HN -0.192 nan 8.270 nan 0.000 0.484 182 T N 0.947 115.660 114.554 0.265 0.000 2.879 182 T HA 0.285 4.641 4.350 0.011 0.000 0.290 182 T C -1.573 173.305 174.700 0.296 0.000 0.993 182 T CA -0.744 61.552 62.100 0.327 0.000 0.975 182 T CB 1.430 70.443 68.868 0.242 0.000 0.981 182 T HN 0.470 nan 8.240 nan 0.000 0.439 183 D N 2.478 123.097 120.400 0.367 0.000 2.381 183 D HA 0.522 5.169 4.640 0.011 0.000 0.235 183 D C -0.015 176.413 176.300 0.213 0.000 1.068 183 D CA -0.318 53.835 54.000 0.255 0.000 0.832 183 D CB 1.706 42.653 40.800 0.245 0.000 1.101 183 D HN 0.672 nan 8.370 nan 0.000 0.515 184 A N 4.053 126.956 122.820 0.139 0.000 2.407 184 A HA 0.435 4.761 4.320 0.011 0.000 0.248 184 A C -2.115 175.466 177.584 -0.005 0.000 1.082 184 A CA -0.914 51.149 52.037 0.044 0.000 0.785 184 A CB -0.061 18.983 19.000 0.073 0.000 1.020 184 A HN 0.317 nan 8.150 nan 0.000 0.489 185 P HA 0.155 nan 4.420 nan 0.000 0.271 185 P C -0.942 176.389 177.300 0.052 0.000 1.216 185 P CA -0.035 63.067 63.100 0.004 0.000 0.776 185 P CB 0.514 32.096 31.700 -0.197 0.000 0.881 186 K N 1.865 122.338 120.400 0.122 0.000 2.285 186 K HA 0.322 4.649 4.320 0.011 0.000 0.286 186 K C 0.555 177.245 176.600 0.150 0.000 1.072 186 K CA -0.216 56.141 56.287 0.115 0.000 0.913 186 K CB 0.377 32.950 32.500 0.122 0.000 1.067 186 K HN 0.506 nan 8.250 nan 0.000 0.479 187 T N 0.472 115.092 114.554 0.110 0.000 2.885 187 T HA 0.499 4.856 4.350 0.011 0.000 0.285 187 T C -0.385 174.410 174.700 0.157 0.000 1.019 187 T CA -0.878 61.280 62.100 0.095 0.000 1.010 187 T CB 1.507 70.370 68.868 -0.009 0.000 1.022 187 T HN 0.790 nan 8.240 nan 0.000 0.466 188 H N 0.321 119.440 119.070 0.082 0.000 2.932 188 H HA 0.538 5.101 4.556 0.011 0.000 0.307 188 H C -1.855 173.539 175.328 0.111 0.000 1.391 188 H CA -1.357 54.713 56.048 0.037 0.000 1.130 188 H CB 1.185 30.965 29.762 0.029 0.000 1.836 188 H HN 0.649 nan 8.280 nan 0.000 0.522 189 M N 1.677 121.356 119.600 0.131 0.000 2.535 189 M HA 0.398 4.885 4.480 0.011 0.000 0.314 189 M C -0.456 176.151 176.300 0.512 0.000 1.153 189 M CA -0.778 54.639 55.300 0.195 0.000 0.924 189 M CB 2.561 35.066 32.600 -0.159 0.000 1.710 189 M HN 0.799 nan 8.290 nan 0.000 0.451 190 T N -2.473 112.479 114.554 0.665 0.000 2.932 190 T HA 0.535 4.892 4.350 0.011 0.000 0.289 190 T C -0.964 174.080 174.700 0.572 0.000 1.039 190 T CA -0.701 61.767 62.100 0.613 0.000 1.024 190 T CB 1.960 71.156 68.868 0.546 0.000 1.090 190 T HN 0.742 nan 8.240 nan 0.000 0.496 191 H N 1.008 120.133 119.070 0.092 0.000 2.840 191 H HA 0.355 4.917 4.556 0.011 0.000 0.340 191 H C -1.444 173.559 175.328 -0.541 0.000 1.004 191 H CA -0.488 55.425 56.048 -0.225 0.000 1.288 191 H CB 1.159 30.662 29.762 -0.432 0.000 1.607 191 H HN 0.757 nan 8.280 nan 0.000 0.522 192 H N 2.533 121.412 119.070 -0.320 0.000 2.856 192 H HA 0.314 4.876 4.556 0.011 0.000 0.355 192 H C -0.447 174.702 175.328 -0.298 0.000 1.079 192 H CA -0.447 55.493 56.048 -0.179 0.000 1.240 192 H CB 2.025 31.734 29.762 -0.089 0.000 1.701 192 H HN 0.755 nan 8.280 nan 0.000 0.527 193 A N 2.067 124.832 122.820 -0.091 0.000 2.511 193 A HA 0.231 4.558 4.320 0.011 0.000 0.242 193 A C 1.362 178.880 177.584 -0.110 0.000 1.069 193 A CA 0.145 52.108 52.037 -0.124 0.000 0.763 193 A CB 0.088 19.054 19.000 -0.058 0.000 1.001 193 A HN 0.583 nan 8.150 nan 0.000 0.498 194 V N 0.098 119.915 119.914 -0.162 0.000 3.661 194 V HA 0.353 4.480 4.120 0.011 0.000 0.271 194 V C 0.592 176.584 176.094 -0.169 0.000 1.315 194 V CA 1.116 63.330 62.300 -0.143 0.000 1.072 194 V CB -1.484 30.252 31.823 -0.144 0.000 0.830 194 V HN 1.377 nan 8.190 nan 0.000 0.443 195 S N 0.344 115.904 115.700 -0.234 0.000 2.724 195 S HA 0.276 4.752 4.470 0.011 0.000 0.278 195 S C 0.054 174.501 174.600 -0.254 0.000 1.190 195 S CA 0.197 58.233 58.200 -0.274 0.000 0.860 195 S CB 0.984 63.877 63.200 -0.511 0.000 1.206 195 S HN 0.361 nan 8.310 nan 0.000 0.507 196 D N 0.211 120.496 120.400 -0.190 0.000 2.363 196 D HA -0.051 4.595 4.640 0.011 0.000 0.226 196 D C 1.013 177.300 176.300 -0.021 0.000 1.020 196 D CA 1.004 54.967 54.000 -0.061 0.000 0.892 196 D CB -0.620 40.195 40.800 0.026 0.000 0.900 196 D HN 0.835 nan 8.370 nan 0.000 0.531 197 H N -2.045 117.004 119.070 -0.035 0.000 3.233 197 H HA 0.445 5.007 4.556 0.011 0.000 0.263 197 H C -0.347 174.946 175.328 -0.057 0.000 1.168 197 H CA -0.408 55.617 56.048 -0.038 0.000 1.159 197 H CB 0.671 30.415 29.762 -0.029 0.000 1.593 197 H HN 0.047 nan 8.280 nan 0.000 0.580 198 E N 0.875 120.914 120.200 -0.267 0.000 2.367 198 E HA 0.730 5.087 4.350 0.011 0.000 0.273 198 E C -1.348 175.106 176.600 -0.243 0.000 0.903 198 E CA -1.095 55.187 56.400 -0.197 0.000 0.764 198 E CB 3.040 32.635 29.700 -0.176 0.000 1.252 198 E HN 0.354 nan 8.360 nan 0.000 0.446 199 A N 1.265 123.911 122.820 -0.291 0.000 2.414 199 A HA 0.608 4.935 4.320 0.011 0.000 0.306 199 A C -0.668 176.655 177.584 -0.434 0.000 1.054 199 A CA -0.646 51.136 52.037 -0.426 0.000 0.724 199 A CB 1.729 20.330 19.000 -0.666 0.000 1.267 199 A HN 0.435 nan 8.150 nan 0.000 0.418 200 T N 2.751 117.077 114.554 -0.380 0.000 2.780 200 T HA 0.504 4.861 4.350 0.011 0.000 0.294 200 T C -0.221 174.286 174.700 -0.322 0.000 0.949 200 T CA 0.190 62.106 62.100 -0.307 0.000 1.074 200 T CB -0.137 68.623 68.868 -0.181 0.000 0.910 200 T HN 0.405 nan 8.240 nan 0.000 0.501 201 L N 4.007 125.040 121.223 -0.315 0.000 2.313 201 L HA 0.634 4.980 4.340 0.011 0.000 0.283 201 L C 0.280 177.243 176.870 0.154 0.000 1.013 201 L CA -0.856 53.948 54.840 -0.061 0.000 0.816 201 L CB 1.375 43.291 42.059 -0.237 0.000 1.236 201 L HN 0.433 nan 8.230 nan 0.000 0.419 202 R N 2.561 123.298 120.500 0.396 0.000 2.513 202 R HA 0.484 4.831 4.340 0.011 0.000 0.301 202 R C -1.388 175.146 176.300 0.391 0.000 0.968 202 R CA -0.428 55.849 56.100 0.295 0.000 0.872 202 R CB 1.886 32.130 30.300 -0.095 0.000 1.177 202 R HN 0.767 nan 8.270 nan 0.000 0.444 203 c N 6.149 124.956 118.600 0.344 0.000 2.307 203 c HA 0.584 5.161 4.570 0.011 0.000 0.340 203 c C -1.009 173.039 174.090 -0.070 0.000 1.275 203 c CA -0.538 55.825 56.329 0.057 0.000 1.811 203 c CB -0.447 41.889 42.510 -0.290 0.000 2.372 203 c HN 0.888 nan 8.230 nan 0.000 0.531 204 W N 3.975 125.178 121.300 -0.162 0.000 2.606 204 W HA 0.646 5.313 4.660 0.012 0.000 0.332 204 W C -0.157 176.311 176.519 -0.085 0.000 1.052 204 W CA -0.365 56.904 57.345 -0.125 0.000 1.223 204 W CB 1.736 30.910 29.460 -0.477 0.000 1.383 204 W HN 0.923 nan 8.180 nan 0.000 0.524 205 A N 4.001 127.030 122.820 0.349 0.000 2.343 205 A HA 0.893 5.220 4.320 0.011 0.000 0.308 205 A C -1.517 176.401 177.584 0.556 0.000 1.092 205 A CA -0.576 51.639 52.037 0.297 0.000 0.751 205 A CB 0.757 19.772 19.000 0.025 0.000 1.203 205 A HN 0.675 nan 8.150 nan 0.000 0.452 206 L N 0.999 122.498 121.223 0.461 0.000 2.333 206 L HA 0.562 4.908 4.340 0.011 0.000 0.263 206 L C 0.536 177.592 176.870 0.310 0.000 1.014 206 L CA -0.823 54.246 54.840 0.381 0.000 0.820 206 L CB 2.148 44.363 42.059 0.259 0.000 1.352 206 L HN 0.889 nan 8.230 nan 0.000 0.421 207 S N 0.863 116.646 115.700 0.138 0.000 3.641 207 S HA -0.205 4.272 4.470 0.011 0.000 0.346 207 S C -0.373 174.318 174.600 0.152 0.000 1.074 207 S CA 0.930 59.178 58.200 0.080 0.000 1.026 207 S CB -1.874 61.378 63.200 0.086 0.000 0.908 207 S HN 0.552 nan 8.310 nan 0.000 0.479 208 F N -1.126 118.889 119.950 0.109 0.000 2.483 208 F HA 0.894 5.427 4.527 0.010 0.000 0.329 208 F C -0.470 175.527 175.800 0.329 0.000 1.064 208 F CA -1.555 56.481 58.000 0.061 0.000 0.986 208 F CB 0.863 39.706 39.000 -0.262 0.000 1.218 208 F HN 0.066 nan 8.300 nan 0.000 0.484 209 Y N 2.278 122.850 120.300 0.453 0.000 2.436 209 Y HA 0.453 5.009 4.550 0.011 0.000 0.327 209 Y C -2.916 173.298 175.900 0.524 0.000 1.138 209 Y CA -2.257 56.133 58.100 0.484 0.000 1.042 209 Y CB 2.250 40.903 38.460 0.322 0.000 1.302 209 Y HN 0.507 nan 8.280 nan 0.000 0.439 210 P HA 0.186 nan 4.420 nan 0.000 0.286 210 P C -0.151 177.098 177.300 -0.085 0.000 1.293 210 P CA 0.479 63.147 63.100 -0.721 0.000 0.770 210 P CB 0.838 32.205 31.700 -0.555 0.000 1.206 211 A N -1.096 121.475 122.820 -0.414 0.000 2.067 211 A HA -0.064 4.263 4.320 0.011 0.000 0.217 211 A C 1.095 178.685 177.584 0.010 0.000 1.156 211 A CA 0.788 52.580 52.037 -0.409 0.000 0.683 211 A CB -1.017 17.255 19.000 -1.213 0.000 0.808 211 A HN 0.598 nan 8.150 nan 0.000 0.455 212 E N 0.091 120.233 120.200 -0.095 0.000 2.417 212 E HA 0.418 4.774 4.350 0.011 0.000 0.261 212 E C -0.552 176.016 176.600 -0.053 0.000 1.000 212 E CA 0.352 56.693 56.400 -0.097 0.000 0.919 212 E CB 0.071 29.673 29.700 -0.163 0.000 0.955 212 E HN 0.404 nan 8.360 nan 0.000 0.455 213 I N 2.983 123.517 120.570 -0.060 0.000 2.908 213 I HA 0.356 4.532 4.170 0.011 0.000 0.300 213 I C -1.396 174.654 176.117 -0.111 0.000 1.385 213 I CA -0.377 60.852 61.300 -0.117 0.000 1.004 213 I CB 2.333 40.129 38.000 -0.340 0.000 1.309 213 I HN 0.517 nan 8.210 nan 0.000 0.449 214 T N 6.519 121.005 114.554 -0.113 0.000 2.848 214 T HA 0.644 5.000 4.350 0.011 0.000 0.285 214 T C -1.217 173.424 174.700 -0.098 0.000 0.995 214 T CA -0.400 61.647 62.100 -0.088 0.000 0.970 214 T CB 1.477 70.303 68.868 -0.070 0.000 0.976 214 T HN 0.191 nan 8.240 nan 0.000 0.441 215 L N 3.827 124.997 121.223 -0.088 0.000 2.381 215 L HA 0.756 5.102 4.340 0.011 0.000 0.274 215 L C 0.253 177.077 176.870 -0.077 0.000 0.988 215 L CA -0.284 54.490 54.840 -0.110 0.000 0.824 215 L CB 1.786 43.779 42.059 -0.110 0.000 1.263 215 L HN 0.932 nan 8.230 nan 0.000 0.410 216 T N -1.487 113.012 114.554 -0.092 0.000 2.900 216 T HA 0.612 4.968 4.350 0.011 0.000 0.303 216 T C -1.144 173.542 174.700 -0.024 0.000 1.142 216 T CA -0.764 61.334 62.100 -0.004 0.000 1.007 216 T CB 1.094 69.971 68.868 0.016 0.000 1.156 216 T HN 0.312 nan 8.240 nan 0.000 0.490 217 W N 0.873 122.266 121.300 0.155 0.000 2.551 217 W HA 0.628 5.294 4.660 0.010 0.000 0.330 217 W C 0.242 176.873 176.519 0.187 0.000 1.063 217 W CA -0.525 56.957 57.345 0.228 0.000 1.222 217 W CB 1.832 31.438 29.460 0.244 0.000 1.349 217 W HN 0.661 nan 8.180 nan 0.000 0.536 218 Q N 2.124 122.231 119.800 0.513 0.000 2.377 218 Q HA 0.492 4.838 4.340 0.011 0.000 0.271 218 Q C -0.751 175.354 176.000 0.176 0.000 1.077 218 Q CA -1.264 54.694 55.803 0.258 0.000 0.820 218 Q CB 2.769 31.586 28.738 0.132 0.000 1.347 218 Q HN 0.358 nan 8.270 nan 0.000 0.444 219 R N 1.903 122.370 120.500 -0.055 0.000 2.360 219 R HA 0.159 4.506 4.340 0.011 0.000 0.318 219 R C -1.067 175.129 176.300 -0.173 0.000 0.950 219 R CA -0.200 55.675 56.100 -0.374 0.000 0.837 219 R CB 0.602 30.553 30.300 -0.583 0.000 1.165 219 R HN 0.648 nan 8.270 nan 0.000 0.458 220 D N 3.712 124.044 120.400 -0.114 0.000 2.737 220 D HA -0.195 4.452 4.640 0.011 0.000 0.233 220 D C 0.813 177.107 176.300 -0.011 0.000 1.155 220 D CA 1.970 55.948 54.000 -0.037 0.000 0.667 220 D CB -1.061 39.714 40.800 -0.042 0.000 1.060 220 D HN 1.070 nan 8.370 nan 0.000 0.427 221 G N -0.489 108.318 108.800 0.013 0.000 2.184 221 G HA2 -0.344 3.623 3.960 0.011 0.000 0.264 221 G HA3 -0.344 3.623 3.960 0.011 0.000 0.264 221 G C 0.041 174.925 174.900 -0.026 0.000 0.975 221 G CA 0.599 45.700 45.100 0.001 0.000 0.642 221 G HN 0.718 nan 8.290 nan 0.000 0.536 222 E N 1.175 121.362 120.200 -0.021 0.000 2.197 222 E HA 0.506 4.862 4.350 0.011 0.000 0.281 222 E C -1.074 175.528 176.600 0.005 0.000 0.995 222 E CA -0.981 55.409 56.400 -0.017 0.000 0.808 222 E CB 1.435 31.125 29.700 -0.017 0.000 1.093 222 E HN 0.145 nan 8.360 nan 0.000 0.394 223 D N 2.810 123.212 120.400 0.004 0.000 2.399 223 D HA 0.015 4.662 4.640 0.011 0.000 0.241 223 D C 0.152 176.496 176.300 0.075 0.000 1.133 223 D CA 0.192 54.216 54.000 0.039 0.000 0.890 223 D CB 0.928 41.739 40.800 0.018 0.000 1.201 223 D HN 0.413 nan 8.370 nan 0.000 0.432 224 Q N 0.915 120.798 119.800 0.138 0.000 2.263 224 Q HA 0.040 4.387 4.340 0.011 0.000 0.337 224 Q C 1.244 177.328 176.000 0.139 0.000 0.906 224 Q CA -0.098 55.795 55.803 0.150 0.000 1.124 224 Q CB 0.570 29.450 28.738 0.236 0.000 1.255 224 Q HN 0.564 nan 8.270 nan 0.000 0.435 225 T N -0.920 113.694 114.554 0.100 0.000 2.821 225 T HA -0.172 4.185 4.350 0.011 0.000 0.267 225 T C 1.447 176.188 174.700 0.068 0.000 1.046 225 T CA 1.476 63.627 62.100 0.086 0.000 1.139 225 T CB 0.307 69.207 68.868 0.054 0.000 0.871 225 T HN 0.341 nan 8.240 nan 0.000 0.454 226 Q N 0.139 119.972 119.800 0.055 0.000 2.291 226 Q HA -0.018 4.328 4.340 0.011 0.000 0.205 226 Q C 1.322 177.349 176.000 0.045 0.000 0.970 226 Q CA 1.227 57.055 55.803 0.042 0.000 0.876 226 Q CB 0.154 28.912 28.738 0.032 0.000 0.935 226 Q HN 0.620 nan 8.270 nan 0.000 0.455 227 D N -0.319 120.117 120.400 0.060 0.000 2.398 227 D HA 0.057 4.703 4.640 0.011 0.000 0.210 227 D C -0.255 176.074 176.300 0.048 0.000 1.094 227 D CA 0.277 54.305 54.000 0.046 0.000 0.839 227 D CB 0.744 41.574 40.800 0.050 0.000 0.963 227 D HN 0.027 nan 8.370 nan 0.000 0.506 228 T N 0.934 115.540 114.554 0.088 0.000 2.837 228 T HA 0.177 4.534 4.350 0.011 0.000 0.285 228 T C 0.043 174.807 174.700 0.106 0.000 0.984 228 T CA -0.431 61.746 62.100 0.130 0.000 1.049 228 T CB 2.401 71.405 68.868 0.228 0.000 0.947 228 T HN -0.048 nan 8.240 nan 0.000 0.472 229 E N 2.842 123.121 120.200 0.133 0.000 2.115 229 E HA 0.395 4.751 4.350 0.011 0.000 0.282 229 E C -1.335 175.299 176.600 0.057 0.000 0.987 229 E CA -0.725 55.735 56.400 0.099 0.000 0.797 229 E CB 0.559 30.361 29.700 0.169 0.000 1.086 229 E HN 0.293 nan 8.360 nan 0.000 0.397 230 L N 6.835 128.020 121.223 -0.064 0.000 2.319 230 L HA 0.302 4.648 4.340 0.011 0.000 0.281 230 L C -0.698 175.975 176.870 -0.329 0.000 1.005 230 L CA -0.788 53.960 54.840 -0.155 0.000 0.828 230 L CB 1.389 43.408 42.059 -0.066 0.000 1.227 230 L HN 0.421 nan 8.230 nan 0.000 0.415 231 V N 1.577 121.110 119.914 -0.635 0.000 2.953 231 V HA 0.546 4.672 4.120 0.011 0.000 0.304 231 V C 0.289 176.171 176.094 -0.352 0.000 1.073 231 V CA -0.850 61.083 62.300 -0.612 0.000 1.064 231 V CB 1.145 32.377 31.823 -0.984 0.000 1.047 231 V HN 0.845 nan 8.190 nan 0.000 0.478 232 E N 1.739 121.795 120.200 -0.240 0.000 2.414 232 E HA 0.153 4.510 4.350 0.011 0.000 0.263 232 E C 0.133 176.676 176.600 -0.096 0.000 1.000 232 E CA 0.230 56.548 56.400 -0.137 0.000 0.914 232 E CB 0.290 29.931 29.700 -0.099 0.000 0.948 232 E HN 0.911 nan 8.360 nan 0.000 0.444 233 T N 5.995 120.529 114.554 -0.033 0.000 2.908 233 T HA 0.091 4.448 4.350 0.011 0.000 0.301 233 T C -0.016 174.745 174.700 0.102 0.000 1.019 233 T CA 0.272 62.413 62.100 0.068 0.000 1.152 233 T CB -0.068 68.845 68.868 0.075 0.000 0.966 233 T HN 0.474 nan 8.240 nan 0.000 0.540 234 R N 3.292 123.894 120.500 0.170 0.000 2.750 234 R HA 0.602 4.948 4.340 0.011 0.000 0.281 234 R C -3.252 173.165 176.300 0.195 0.000 0.972 234 R CA -2.516 53.681 56.100 0.161 0.000 0.912 234 R CB 1.430 31.783 30.300 0.088 0.000 1.187 234 R HN 0.265 nan 8.270 nan 0.000 0.464 235 P HA 0.105 nan 4.420 nan 0.000 0.279 235 P C -0.113 177.077 177.300 -0.184 0.000 1.239 235 P CA -0.239 62.724 63.100 -0.228 0.000 0.789 235 P CB 1.669 33.275 31.700 -0.157 0.000 0.933 236 A N 2.778 125.431 122.820 -0.278 0.000 2.072 236 A HA 0.318 4.645 4.320 0.011 0.000 0.216 236 A C 1.650 179.157 177.584 -0.128 0.000 1.156 236 A CA 1.307 53.256 52.037 -0.146 0.000 0.701 236 A CB -1.194 17.724 19.000 -0.136 0.000 0.816 236 A HN 0.699 nan 8.150 nan 0.000 0.458 237 G N 0.043 108.737 108.800 -0.177 0.000 2.195 237 G HA2 -0.260 3.707 3.960 0.011 0.000 0.224 237 G HA3 -0.260 3.707 3.960 0.011 0.000 0.224 237 G C 0.353 175.183 174.900 -0.117 0.000 0.990 237 G CA 0.784 45.810 45.100 -0.123 0.000 0.639 237 G HN 0.806 nan 8.290 nan 0.000 0.514 238 D N -0.166 120.152 120.400 -0.136 0.000 2.402 238 D HA 0.440 5.086 4.640 0.011 0.000 0.216 238 D C 1.685 177.912 176.300 -0.122 0.000 1.128 238 D CA 0.554 54.491 54.000 -0.106 0.000 0.833 238 D CB -0.260 40.492 40.800 -0.081 0.000 0.971 238 D HN 1.571 nan 8.370 nan 0.000 0.503 239 G N 0.020 108.713 108.800 -0.178 0.000 2.176 239 G HA2 -0.240 3.727 3.960 0.011 0.000 0.232 239 G HA3 -0.240 3.727 3.960 0.011 0.000 0.232 239 G C 0.466 175.250 174.900 -0.193 0.000 0.986 239 G CA 0.413 45.414 45.100 -0.165 0.000 0.643 239 G HN 0.819 nan 8.290 nan 0.000 0.522 240 T N -1.576 112.808 114.554 -0.283 0.000 2.938 240 T HA 0.822 5.178 4.350 0.011 0.000 0.285 240 T C -0.194 174.080 174.700 -0.711 0.000 1.028 240 T CA -0.877 61.064 62.100 -0.265 0.000 1.005 240 T CB 2.254 71.060 68.868 -0.103 0.000 1.157 240 T HN 0.375 nan 8.240 nan 0.000 0.550 241 F N -0.157 119.524 119.950 -0.449 0.000 2.575 241 F HA 0.647 5.181 4.527 0.011 0.000 0.330 241 F C 0.520 175.775 175.800 -0.908 0.000 1.056 241 F CA -0.947 56.632 58.000 -0.701 0.000 0.964 241 F CB 2.226 40.760 39.000 -0.777 0.000 1.258 241 F HN 0.563 nan 8.300 nan 0.000 0.484 242 Q N 0.898 120.581 119.800 -0.195 0.000 2.456 242 Q HA 0.626 4.973 4.340 0.011 0.000 0.283 242 Q C -1.432 174.790 176.000 0.370 0.000 1.084 242 Q CA -1.304 54.615 55.803 0.192 0.000 0.801 242 Q CB 3.777 32.686 28.738 0.284 0.000 1.434 242 Q HN 0.522 nan 8.270 nan 0.000 0.419 243 K N 1.219 121.906 120.400 0.479 0.000 2.568 243 K HA 0.489 4.815 4.320 0.011 0.000 0.273 243 K C -1.971 174.685 176.600 0.094 0.000 0.951 243 K CA -0.610 55.797 56.287 0.200 0.000 0.854 243 K CB 1.945 34.584 32.500 0.232 0.000 1.424 243 K HN 0.749 nan 8.250 nan 0.000 0.427 244 W N 0.824 121.980 121.300 -0.240 0.000 3.029 244 W HA 0.828 5.495 4.660 0.012 0.000 0.339 244 W C -1.898 174.482 176.519 -0.232 0.000 1.198 244 W CA -1.089 55.980 57.345 -0.460 0.000 1.148 244 W CB 1.345 30.087 29.460 -1.197 0.000 1.451 244 W HN 0.680 nan 8.180 nan 0.000 0.564 245 A N 1.253 124.283 122.820 0.350 0.000 2.449 245 A HA 0.895 5.222 4.320 0.011 0.000 0.302 245 A C -1.451 176.564 177.584 0.718 0.000 1.048 245 A CA -0.523 51.780 52.037 0.443 0.000 0.708 245 A CB 1.417 20.586 19.000 0.282 0.000 1.274 245 A HN 1.345 nan 8.150 nan 0.000 0.410 246 A N 0.914 124.107 122.820 0.622 0.000 2.435 246 A HA 0.864 5.191 4.320 0.011 0.000 0.304 246 A C -0.479 177.104 177.584 -0.001 0.000 1.064 246 A CA -0.158 52.073 52.037 0.324 0.000 0.727 246 A CB 1.463 20.561 19.000 0.163 0.000 1.284 246 A HN 2.217 nan 8.150 nan 0.000 0.415 247 V N -0.942 118.735 119.914 -0.395 0.000 2.962 247 V HA 0.871 4.998 4.120 0.011 0.000 0.313 247 V C -0.678 175.161 176.094 -0.425 0.000 1.099 247 V CA -0.855 61.170 62.300 -0.458 0.000 0.971 247 V CB 1.458 32.842 31.823 -0.731 0.000 1.028 247 V HN 0.721 nan 8.190 nan 0.000 0.430 248 V N 3.131 122.858 119.914 -0.311 0.000 2.384 248 V HA 0.684 4.811 4.120 0.011 0.000 0.287 248 V C -0.122 175.785 176.094 -0.311 0.000 1.020 248 V CA -0.329 61.798 62.300 -0.288 0.000 0.850 248 V CB 1.409 33.129 31.823 -0.172 0.000 0.987 248 V HN 0.791 nan 8.190 nan 0.000 0.436 249 V N 6.579 126.266 119.914 -0.378 0.000 2.914 249 V HA 0.527 4.654 4.120 0.011 0.000 0.314 249 V C -2.499 173.474 176.094 -0.201 0.000 1.084 249 V CA -2.330 59.745 62.300 -0.374 0.000 0.963 249 V CB 2.938 34.306 31.823 -0.758 0.000 1.025 249 V HN 0.702 nan 8.190 nan 0.000 0.432 250 P HA 0.189 nan 4.420 nan 0.000 0.271 250 P C -0.539 176.738 177.300 -0.038 0.000 1.216 250 P CA 0.020 63.107 63.100 -0.022 0.000 0.771 250 P CB 0.392 32.111 31.700 0.031 0.000 0.864 251 S N 2.304 117.985 115.700 -0.032 0.000 2.546 251 S HA 0.328 4.805 4.470 0.011 0.000 0.290 251 S C 1.564 176.164 174.600 -0.000 0.000 1.290 251 S CA 1.143 59.327 58.200 -0.026 0.000 1.069 251 S CB -0.433 62.760 63.200 -0.012 0.000 0.846 251 S HN 0.897 nan 8.310 nan 0.000 0.495 252 G N 2.781 111.578 108.800 -0.005 0.000 2.259 252 G HA2 -0.210 3.756 3.960 0.011 0.000 0.217 252 G HA3 -0.210 3.756 3.960 0.011 0.000 0.217 252 G C 0.422 175.343 174.900 0.035 0.000 1.001 252 G CA -0.021 45.086 45.100 0.010 0.000 0.627 252 G HN 0.621 nan 8.290 nan 0.000 0.501 253 Q N 0.041 119.873 119.800 0.053 0.000 2.220 253 Q HA 0.294 4.640 4.340 0.011 0.000 0.205 253 Q C 1.697 177.823 176.000 0.210 0.000 0.865 253 Q CA 0.184 56.066 55.803 0.132 0.000 0.960 253 Q CB 0.307 29.162 28.738 0.195 0.000 1.097 253 Q HN 0.587 nan 8.270 nan 0.000 0.493 254 E N 0.827 121.073 120.200 0.076 0.000 2.130 254 E HA -0.246 4.111 4.350 0.011 0.000 0.196 254 E C 1.400 178.186 176.600 0.310 0.000 0.998 254 E CA 1.336 57.752 56.400 0.027 0.000 0.806 254 E CB 0.076 29.596 29.700 -0.301 0.000 0.738 254 E HN 0.268 nan 8.360 nan 0.000 0.459 255 Q N -0.209 119.744 119.800 0.255 0.000 2.436 255 Q HA 0.024 4.370 4.340 0.011 0.000 0.209 255 Q C 1.525 177.676 176.000 0.252 0.000 0.965 255 Q CA 0.695 56.664 55.803 0.278 0.000 0.910 255 Q CB 0.111 28.954 28.738 0.175 0.000 0.980 255 Q HN 0.176 nan 8.270 nan 0.000 0.491 256 R N -1.090 119.551 120.500 0.234 0.000 2.240 256 R HA 0.040 4.387 4.340 0.011 0.000 0.203 256 R C -0.238 176.096 176.300 0.057 0.000 1.011 256 R CA 0.356 56.507 56.100 0.086 0.000 1.007 256 R CB 0.307 30.573 30.300 -0.055 0.000 0.911 256 R HN 0.211 nan 8.270 nan 0.000 0.468 257 Y N 0.511 120.996 120.300 0.308 0.000 2.342 257 Y HA 0.209 4.765 4.550 0.011 0.000 0.334 257 Y C 0.493 176.743 175.900 0.583 0.000 1.067 257 Y CA -0.519 57.846 58.100 0.443 0.000 1.128 257 Y CB 1.884 40.581 38.460 0.396 0.000 1.200 257 Y HN -0.107 nan 8.280 nan 0.000 0.464 258 T N -0.584 114.361 114.554 0.652 0.000 2.900 258 T HA 0.513 4.870 4.350 0.011 0.000 0.295 258 T C -1.040 173.681 174.700 0.035 0.000 1.044 258 T CA -0.890 61.377 62.100 0.279 0.000 0.995 258 T CB 1.269 70.198 68.868 0.101 0.000 1.072 258 T HN 0.754 nan 8.240 nan 0.000 0.473 259 c N 3.057 121.331 118.600 -0.543 0.000 2.376 259 c HA 0.685 5.261 4.570 0.011 0.000 0.335 259 c C -0.656 173.035 174.090 -0.666 0.000 1.229 259 c CA -0.341 55.476 56.329 -0.854 0.000 1.867 259 c CB -0.221 41.564 42.510 -1.208 0.000 2.319 259 c HN 1.019 nan 8.230 nan 0.000 0.515 260 H N 3.766 122.639 119.070 -0.328 0.000 2.609 260 H HA 0.553 5.116 4.556 0.011 0.000 0.344 260 H C -1.032 174.184 175.328 -0.187 0.000 1.040 260 H CA -0.335 55.597 56.048 -0.194 0.000 1.216 260 H CB 1.919 31.608 29.762 -0.122 0.000 1.529 260 H HN 0.517 nan 8.280 nan 0.000 0.519 261 V N 4.010 123.871 119.914 -0.089 0.000 2.487 261 V HA 0.226 4.352 4.120 0.011 0.000 0.298 261 V C -0.397 175.656 176.094 -0.067 0.000 1.028 261 V CA -0.752 61.483 62.300 -0.108 0.000 0.860 261 V CB 2.036 33.775 31.823 -0.140 0.000 0.991 261 V HN 0.727 nan 8.190 nan 0.000 0.427 262 Q N 3.960 123.720 119.800 -0.067 0.000 2.340 262 Q HA 0.634 4.980 4.340 0.011 0.000 0.268 262 Q C -1.055 174.928 176.000 -0.028 0.000 1.031 262 Q CA -0.575 55.202 55.803 -0.044 0.000 0.804 262 Q CB 2.531 31.239 28.738 -0.051 0.000 1.286 262 Q HN 0.817 nan 8.270 nan 0.000 0.448 263 H N 1.167 120.166 119.070 -0.119 0.000 3.085 263 H HA 0.027 4.590 4.556 0.011 0.000 0.356 263 H C -0.122 175.166 175.328 -0.066 0.000 1.178 263 H CA -0.197 55.775 56.048 -0.128 0.000 1.214 263 H CB 1.739 31.390 29.762 -0.186 0.000 1.881 263 H HN 0.918 nan 8.280 nan 0.000 0.538 264 E N 1.868 121.789 120.200 -0.465 0.000 2.333 264 E HA -0.057 4.300 4.350 0.011 0.000 0.198 264 E C 1.275 177.881 176.600 0.009 0.000 1.007 264 E CA 1.175 57.454 56.400 -0.201 0.000 0.845 264 E CB -0.043 29.514 29.700 -0.238 0.000 0.766 264 E HN 0.628 nan 8.360 nan 0.000 0.507 265 G N 1.074 110.023 108.800 0.249 0.000 2.712 265 G HA2 0.064 4.031 3.960 0.011 0.000 0.212 265 G HA3 0.064 4.031 3.960 0.011 0.000 0.212 265 G C 0.546 175.546 174.900 0.167 0.000 1.142 265 G CA -0.252 45.010 45.100 0.270 0.000 0.789 265 G HN 0.089 nan 8.290 nan 0.000 0.535 266 L N 1.279 122.586 121.223 0.140 0.000 2.305 266 L HA 0.245 4.591 4.340 0.011 0.000 0.281 266 L C -0.838 176.057 176.870 0.042 0.000 1.085 266 L CA -1.736 53.145 54.840 0.069 0.000 0.813 266 L CB 1.665 43.752 42.059 0.046 0.000 1.157 266 L HN -0.047 nan 8.230 nan 0.000 0.436 267 P HA -0.078 nan 4.420 nan 0.000 0.218 267 P C -0.244 177.061 177.300 0.010 0.000 1.149 267 P CA 1.337 64.449 63.100 0.020 0.000 0.817 267 P CB 0.315 32.025 31.700 0.018 0.000 0.785 268 K N -0.845 119.559 120.400 0.007 0.000 2.469 268 K HA 0.444 4.771 4.320 0.011 0.000 0.254 268 K C -2.863 173.735 176.600 -0.003 0.000 0.939 268 K CA -2.367 53.921 56.287 0.000 0.000 0.812 268 K CB 1.739 34.238 32.500 -0.001 0.000 1.301 268 K HN -0.220 nan 8.250 nan 0.000 0.433 269 P HA 0.069 nan 4.420 nan 0.000 0.266 269 P C -0.719 176.569 177.300 -0.020 0.000 1.195 269 P CA 0.049 63.144 63.100 -0.009 0.000 0.768 269 P CB 0.455 32.157 31.700 0.003 0.000 0.838 270 L N 2.088 123.282 121.223 -0.048 0.000 2.334 270 L HA 0.441 4.788 4.340 0.011 0.000 0.275 270 L C 0.494 177.275 176.870 -0.149 0.000 1.036 270 L CA -0.272 54.517 54.840 -0.084 0.000 0.807 270 L CB 1.400 43.402 42.059 -0.096 0.000 1.231 270 L HN 0.266 nan 8.230 nan 0.000 0.438 271 T N 3.800 118.241 114.554 -0.189 0.000 2.786 271 T HA 0.501 4.858 4.350 0.011 0.000 0.283 271 T C -0.535 173.980 174.700 -0.307 0.000 0.992 271 T CA -0.510 61.369 62.100 -0.368 0.000 0.954 271 T CB 1.149 69.849 68.868 -0.281 0.000 0.934 271 T HN 0.069 nan 8.240 nan 0.000 0.440 272 L N 3.888 124.880 121.223 -0.385 0.000 2.309 272 L HA 0.637 4.983 4.340 0.011 0.000 0.282 272 L C 0.544 177.209 176.870 -0.342 0.000 1.036 272 L CA -0.371 54.270 54.840 -0.331 0.000 0.806 272 L CB 1.228 43.074 42.059 -0.355 0.000 1.220 272 L HN 0.565 nan 8.230 nan 0.000 0.429 273 R N 1.474 121.796 120.500 -0.297 0.000 2.867 273 R HA 0.308 4.655 4.340 0.011 0.000 0.268 273 R C -0.607 175.541 176.300 -0.253 0.000 1.014 273 R CA -0.540 55.444 56.100 -0.193 0.000 0.946 273 R CB 1.349 31.619 30.300 -0.050 0.000 1.208 273 R HN 0.524 nan 8.270 nan 0.000 0.477 274 W N 1.271 122.645 121.300 0.122 0.000 3.325 274 W HA 0.136 4.802 4.660 0.010 0.000 0.370 274 W C 0.277 176.834 176.519 0.062 0.000 1.169 274 W CA -0.045 57.364 57.345 0.105 0.000 1.874 274 W CB 0.544 30.090 29.460 0.143 0.000 1.076 274 W HN 0.542 nan 8.180 nan 0.000 0.684 275 E N 0.000 120.318 120.200 0.196 0.000 2.725 275 E HA 0.000 4.357 4.350 0.011 0.000 0.291 275 E CA 0.000 56.479 56.400 0.131 0.000 0.976 275 E CB 0.000 29.777 29.700 0.129 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440