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 2wev_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 E N 1.328 121.508 120.200 -0.034 0.000 2.171 2 E HA -0.070 4.281 4.350 0.000 0.000 0.197 2 E C 1.127 177.658 176.600 -0.114 0.000 0.997 2 E CA 1.352 57.715 56.400 -0.061 0.000 0.810 2 E CB -0.356 29.309 29.700 -0.058 0.000 0.738 2 E HN 0.442 nan 8.360 nan 0.000 0.467 3 N N -0.136 118.437 118.700 -0.212 0.000 2.383 3 N HA 0.060 4.801 4.740 0.000 0.000 0.192 3 N C -0.790 174.369 175.510 -0.586 0.000 1.141 3 N CA 0.279 53.099 53.050 -0.383 0.000 0.851 3 N CB 0.229 38.441 38.487 -0.459 0.000 0.976 3 N HN 0.081 nan 8.380 nan 0.000 0.465 4 F N 0.480 120.369 119.950 -0.101 0.000 2.495 4 F HA 0.365 4.893 4.527 0.001 0.000 0.327 4 F C 0.430 176.166 175.800 -0.106 0.000 1.103 4 F CA -1.032 56.903 58.000 -0.107 0.000 0.949 4 F CB 1.680 40.593 39.000 -0.145 0.000 1.142 4 F HN -0.272 nan 8.300 nan 0.000 0.457 5 Q N 3.062 122.922 119.800 0.101 0.000 2.348 5 Q HA 0.332 4.672 4.340 0.000 0.000 0.265 5 Q C -0.897 175.119 176.000 0.028 0.000 0.998 5 Q CA -0.627 55.194 55.803 0.030 0.000 0.831 5 Q CB 1.123 29.864 28.738 0.004 0.000 1.251 5 Q HN 0.446 nan 8.270 nan 0.000 0.456 6 K N 2.261 122.651 120.400 -0.017 0.000 2.451 6 K HA 0.060 4.380 4.320 0.000 0.000 0.280 6 K C 0.143 176.751 176.600 0.014 0.000 1.020 6 K CA -0.096 56.174 56.287 -0.028 0.000 1.008 6 K CB 0.889 33.309 32.500 -0.133 0.000 0.917 6 K HN 0.483 nan 8.250 nan 0.000 0.478 7 V N 2.328 122.267 119.914 0.042 0.000 2.627 7 V HA -0.033 4.088 4.120 0.000 0.000 0.239 7 V C 0.228 176.363 176.094 0.068 0.000 1.077 7 V CA 0.956 63.275 62.300 0.032 0.000 1.103 7 V CB -0.174 31.644 31.823 -0.008 0.000 0.802 7 V HN 0.980 nan 8.190 nan 0.000 0.482 8 E N -0.102 120.171 120.200 0.122 0.000 2.389 8 E HA 0.317 4.667 4.350 0.000 0.000 0.281 8 E C -1.131 175.584 176.600 0.191 0.000 1.072 8 E CA -0.970 55.517 56.400 0.144 0.000 0.845 8 E CB 1.390 31.138 29.700 0.080 0.000 1.239 8 E HN 0.096 nan 8.360 nan 0.000 0.434 9 K N 2.134 122.605 120.400 0.119 0.000 2.368 9 K HA 0.210 4.530 4.320 0.000 0.000 0.282 9 K C 0.497 177.061 176.600 -0.061 0.000 1.035 9 K CA 0.217 56.436 56.287 -0.112 0.000 0.973 9 K CB 0.371 32.770 32.500 -0.168 0.000 0.957 9 K HN 0.678 nan 8.250 nan 0.000 0.474 10 I N 0.325 120.846 120.570 -0.081 0.000 4.139 10 I HA 0.482 4.653 4.170 0.000 0.000 0.335 10 I C 0.684 176.768 176.117 -0.055 0.000 1.327 10 I CA -0.373 60.919 61.300 -0.013 0.000 1.112 10 I CB 0.573 38.620 38.000 0.077 0.000 1.058 10 I HN 0.691 nan 8.210 nan 0.000 0.396 11 G N 1.081 109.812 108.800 -0.116 0.000 2.317 11 G HA2 0.318 4.279 3.960 0.000 0.000 0.293 11 G HA3 0.318 4.279 3.960 0.000 0.000 0.293 11 G C -2.015 172.803 174.900 -0.138 0.000 1.287 11 G CA -0.687 44.348 45.100 -0.108 0.000 0.850 11 G HN 0.147 nan 8.290 nan 0.000 0.515 12 E N -0.795 119.338 120.200 -0.112 0.000 2.293 12 E HA 0.597 4.947 4.350 0.000 0.000 0.270 12 E C -0.004 176.540 176.600 -0.093 0.000 0.879 12 E CA -0.674 55.662 56.400 -0.107 0.000 0.756 12 E CB 2.551 32.188 29.700 -0.106 0.000 1.208 12 E HN 0.803 nan 8.360 nan 0.000 0.428 13 G N 0.275 109.029 108.800 -0.077 0.000 3.107 13 G HA2 0.371 4.332 3.960 0.000 0.000 0.232 13 G HA3 0.371 4.332 3.960 0.000 0.000 0.232 13 G C -0.389 174.479 174.900 -0.053 0.000 1.339 13 G CA -0.609 44.454 45.100 -0.063 0.000 1.033 13 G HN 0.423 nan 8.290 nan 0.000 0.567 14 T N -1.913 112.637 114.554 -0.007 0.000 2.765 14 T HA 0.151 4.502 4.350 0.000 0.000 0.284 14 T C -0.059 174.740 174.700 0.165 0.000 0.946 14 T CA 0.073 62.205 62.100 0.053 0.000 1.185 14 T CB -0.600 68.356 68.868 0.147 0.000 0.887 14 T HN 0.690 nan 8.240 nan 0.000 0.532 15 Y N 0.666 120.964 120.300 -0.003 0.000 3.305 15 Y HA -0.102 4.447 4.550 -0.000 0.000 0.212 15 Y C 1.018 176.920 175.900 0.004 0.000 1.248 15 Y CA 1.017 59.119 58.100 0.002 0.000 1.359 15 Y CB -1.741 36.724 38.460 0.008 0.000 1.407 15 Y HN 1.332 nan 8.280 nan 0.000 0.572 16 G N -1.246 107.591 108.800 0.061 0.000 2.655 16 G HA2 0.462 4.422 3.960 0.000 0.000 0.296 16 G HA3 0.462 4.422 3.960 0.000 0.000 0.296 16 G C -1.636 173.267 174.900 0.005 0.000 1.485 16 G CA -0.328 44.803 45.100 0.051 0.000 0.869 16 G HN 0.534 nan 8.290 nan 0.000 0.540 17 V N 1.472 121.392 119.914 0.010 0.000 2.481 17 V HA 0.753 4.874 4.120 0.000 0.000 0.286 17 V C -0.314 175.724 176.094 -0.093 0.000 1.042 17 V CA -0.476 61.773 62.300 -0.085 0.000 0.928 17 V CB 1.416 33.162 31.823 -0.128 0.000 0.986 17 V HN 0.694 nan 8.190 nan 0.000 0.462 18 V N 7.878 127.673 119.914 -0.199 0.000 2.370 18 V HA 0.482 4.603 4.120 0.000 0.000 0.279 18 V C -0.792 175.161 176.094 -0.235 0.000 1.029 18 V CA -0.404 61.837 62.300 -0.098 0.000 0.870 18 V CB 0.962 32.743 31.823 -0.070 0.000 0.984 18 V HN 0.862 nan 8.190 nan 0.000 0.451 19 Y N 2.601 122.949 120.300 0.079 0.000 2.429 19 Y HA 0.489 5.040 4.550 0.000 0.000 0.342 19 Y C 0.331 176.270 175.900 0.066 0.000 1.004 19 Y CA -0.966 57.175 58.100 0.067 0.000 1.075 19 Y CB 1.640 40.136 38.460 0.060 0.000 1.214 19 Y HN 0.507 nan 8.280 nan 0.000 0.455 20 K N 2.100 122.621 120.400 0.201 0.000 2.322 20 K HA 0.717 5.037 4.320 0.000 0.000 0.283 20 K C -0.974 175.657 176.600 0.050 0.000 1.042 20 K CA -0.077 56.255 56.287 0.076 0.000 0.958 20 K CB 0.310 32.786 32.500 -0.039 0.000 0.984 20 K HN 0.817 nan 8.250 nan 0.000 0.473 21 A N 4.144 126.965 122.820 0.000 0.000 2.556 21 A HA 0.627 4.948 4.320 0.000 0.000 0.294 21 A C -1.459 176.152 177.584 0.045 0.000 1.091 21 A CA -1.141 50.910 52.037 0.024 0.000 0.704 21 A CB 1.220 20.221 19.000 0.001 0.000 1.300 21 A HN 0.916 nan 8.150 nan 0.000 0.406 22 R N 1.346 121.904 120.500 0.096 0.000 2.599 22 R HA 0.516 4.856 4.340 0.000 0.000 0.295 22 R C -0.920 175.469 176.300 0.148 0.000 0.963 22 R CA -0.823 55.332 56.100 0.091 0.000 0.883 22 R CB 1.286 31.589 30.300 0.006 0.000 1.171 22 R HN 0.555 nan 8.270 nan 0.000 0.450 23 N N 2.398 121.156 118.700 0.097 0.000 2.431 23 N HA 0.001 4.741 4.740 0.000 0.000 0.265 23 N C -0.063 175.368 175.510 -0.133 0.000 1.184 23 N CA 0.152 53.111 53.050 -0.151 0.000 0.943 23 N CB 1.077 39.478 38.487 -0.142 0.000 1.080 23 N HN 0.649 nan 8.380 nan 0.000 0.477 24 K N 3.164 123.457 120.400 -0.179 0.000 2.366 24 K HA 0.058 4.378 4.320 0.000 0.000 0.198 24 K C 1.346 177.880 176.600 -0.110 0.000 1.044 24 K CA 0.623 56.840 56.287 -0.116 0.000 0.973 24 K CB 0.441 32.873 32.500 -0.112 0.000 0.767 24 K HN 0.529 nan 8.250 nan 0.000 0.475 25 L N -0.060 121.078 121.223 -0.142 0.000 2.253 25 L HA -0.039 4.302 4.340 0.000 0.000 0.205 25 L C 2.321 179.141 176.870 -0.083 0.000 1.078 25 L CA 1.122 55.896 54.840 -0.111 0.000 0.805 25 L CB -0.092 41.889 42.059 -0.129 0.000 0.963 25 L HN 0.221 nan 8.230 nan 0.000 0.459 26 T N -4.871 109.632 114.554 -0.086 0.000 2.990 26 T HA 0.242 4.592 4.350 0.000 0.000 0.250 26 T C 1.497 176.176 174.700 -0.036 0.000 1.041 26 T CA 0.560 62.628 62.100 -0.054 0.000 1.010 26 T CB 0.866 69.707 68.868 -0.046 0.000 1.003 26 T HN 0.375 nan 8.240 nan 0.000 0.499 27 G N 1.517 110.293 108.800 -0.040 0.000 2.184 27 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 27 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 27 G C -0.110 174.786 174.900 -0.008 0.000 0.975 27 G CA 0.347 45.433 45.100 -0.024 0.000 0.642 27 G HN 0.868 nan 8.290 nan 0.000 0.536 28 E N 0.475 120.679 120.200 0.006 0.000 2.384 28 E HA 0.390 4.740 4.350 0.000 0.000 0.266 28 E C 0.175 176.800 176.600 0.041 0.000 1.012 28 E CA -0.418 56.001 56.400 0.032 0.000 0.901 28 E CB 0.728 30.461 29.700 0.055 0.000 0.967 28 E HN 0.131 nan 8.360 nan 0.000 0.435 29 V N 6.005 125.924 119.914 0.007 0.000 2.406 29 V HA 0.203 4.323 4.120 0.000 0.000 0.272 29 V C 0.310 176.410 176.094 0.010 0.000 1.043 29 V CA -0.345 61.921 62.300 -0.057 0.000 0.915 29 V CB 0.820 32.502 31.823 -0.236 0.000 0.988 29 V HN 0.539 nan 8.190 nan 0.000 0.466 30 V N 2.485 122.424 119.914 0.042 0.000 3.113 30 V HA 1.013 5.133 4.120 0.000 0.000 0.316 30 V C 0.028 176.205 176.094 0.137 0.000 1.125 30 V CA -1.062 61.305 62.300 0.112 0.000 1.026 30 V CB 2.016 33.885 31.823 0.077 0.000 1.080 30 V HN 0.933 nan 8.190 nan 0.000 0.444 31 A N 2.628 125.590 122.820 0.236 0.000 2.249 31 A HA 0.792 5.112 4.320 0.000 0.000 0.314 31 A C -0.591 177.130 177.584 0.227 0.000 1.290 31 A CA -0.539 51.652 52.037 0.256 0.000 0.893 31 A CB 0.177 19.332 19.000 0.257 0.000 1.165 31 A HN 0.901 nan 8.150 nan 0.000 0.530 32 L N 2.861 124.192 121.223 0.180 0.000 2.280 32 L HA 0.402 4.742 4.340 0.000 0.000 0.287 32 L C 0.339 177.404 176.870 0.324 0.000 1.023 32 L CA -0.380 54.566 54.840 0.175 0.000 0.819 32 L CB 1.562 43.651 42.059 0.049 0.000 1.212 32 L HN 0.728 nan 8.230 nan 0.000 0.420 33 K N 4.940 125.546 120.400 0.345 0.000 2.263 33 K HA 0.234 4.554 4.320 0.000 0.000 0.272 33 K C -0.496 176.241 176.600 0.229 0.000 1.033 33 K CA -0.613 55.849 56.287 0.293 0.000 0.884 33 K CB 0.917 33.612 32.500 0.325 0.000 1.107 33 K HN 0.372 nan 8.250 nan 0.000 0.460 34 K N 6.962 127.476 120.400 0.190 0.000 2.264 34 K HA 0.163 4.483 4.320 0.000 0.000 0.277 34 K C -0.167 176.401 176.600 -0.052 0.000 1.067 34 K CA -0.698 55.543 56.287 -0.076 0.000 0.900 34 K CB 0.502 33.001 32.500 -0.003 0.000 1.124 34 K HN 0.521 nan 8.250 nan 0.000 0.469 35 I N 4.632 125.144 120.570 -0.097 0.000 2.618 35 I HA 0.041 4.211 4.170 0.000 0.000 0.284 35 I C 0.774 176.883 176.117 -0.014 0.000 1.146 35 I CA 0.070 61.362 61.300 -0.013 0.000 1.425 35 I CB 0.492 38.490 38.000 -0.003 0.000 1.383 35 I HN 0.553 nan 8.210 nan 0.000 0.562 36 R N 5.502 126.033 120.500 0.051 0.000 2.402 36 R HA 0.213 4.553 4.340 0.000 0.000 0.331 36 R C -0.697 175.634 176.300 0.051 0.000 1.040 36 R CA -0.347 55.790 56.100 0.062 0.000 0.980 36 R CB -0.007 30.362 30.300 0.115 0.000 0.967 36 R HN 0.306 nan 8.270 nan 0.000 0.440 37 L N 3.296 124.532 121.223 0.022 0.000 2.342 37 L HA 0.212 4.552 4.340 0.000 0.000 0.276 37 L C -0.917 175.964 176.870 0.020 0.000 0.997 37 L CA -0.499 54.351 54.840 0.017 0.000 0.838 37 L CB 1.649 43.711 42.059 0.005 0.000 1.224 37 L HN 0.399 nan 8.230 nan 0.000 0.416 38 D N 1.783 122.196 120.400 0.021 0.000 2.467 38 D HA 0.183 4.823 4.640 0.000 0.000 0.220 38 D C 1.133 177.443 176.300 0.017 0.000 1.103 38 D CA 0.067 54.079 54.000 0.020 0.000 0.886 38 D CB 1.107 41.920 40.800 0.021 0.000 1.025 38 D HN 0.643 nan 8.370 nan 0.000 0.514 39 T N 0.506 115.070 114.554 0.016 0.000 2.951 39 T HA -0.131 4.220 4.350 0.000 0.000 0.268 39 T C 1.432 176.140 174.700 0.013 0.000 1.073 39 T CA 0.835 62.944 62.100 0.016 0.000 1.134 39 T CB -0.017 68.858 68.868 0.012 0.000 0.884 39 T HN 0.513 nan 8.240 nan 0.000 0.479 40 E N 0.587 120.794 120.200 0.011 0.000 2.140 40 E HA -0.035 4.315 4.350 0.000 0.000 0.191 40 E C 1.777 178.382 176.600 0.009 0.000 0.973 40 E CA 0.898 57.304 56.400 0.009 0.000 0.829 40 E CB 0.245 29.951 29.700 0.009 0.000 0.781 40 E HN 0.461 nan 8.360 nan 0.000 0.466 41 T N -0.526 114.033 114.554 0.009 0.000 3.045 41 T HA 0.061 4.411 4.350 0.000 0.000 0.239 41 T C 1.240 175.943 174.700 0.004 0.000 1.008 41 T CA 0.651 62.756 62.100 0.007 0.000 1.143 41 T CB 0.156 69.029 68.868 0.009 0.000 0.894 41 T HN -0.038 nan 8.240 nan 0.000 0.451 42 E N -0.417 119.785 120.200 0.003 0.000 2.508 42 E HA 0.410 4.760 4.350 0.000 0.000 0.217 42 E C 0.872 177.468 176.600 -0.007 0.000 0.896 42 E CA 0.590 56.987 56.400 -0.005 0.000 1.118 42 E CB 0.754 30.446 29.700 -0.013 0.000 1.133 42 E HN 0.488 nan 8.360 nan 0.000 0.526 43 G N 0.096 108.898 108.800 0.002 0.000 2.553 43 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 43 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 43 G C -0.422 174.480 174.900 0.003 0.000 1.277 43 G CA -0.354 44.752 45.100 0.010 0.000 0.910 43 G HN 0.181 nan 8.290 nan 0.000 0.576 44 V N 4.180 124.097 119.914 0.006 0.000 2.479 44 V HA 0.369 4.489 4.120 0.000 0.000 0.281 44 V C -0.801 175.267 176.094 -0.043 0.000 1.031 44 V CA -0.148 62.145 62.300 -0.011 0.000 1.038 44 V CB 0.731 32.541 31.823 -0.021 0.000 0.981 44 V HN 0.724 nan 8.190 nan 0.000 0.478 45 P HA 0.101 nan 4.420 nan 0.000 0.272 45 P C 0.917 178.151 177.300 -0.110 0.000 1.223 45 P CA -0.148 62.872 63.100 -0.133 0.000 0.784 45 P CB 0.785 32.353 31.700 -0.219 0.000 0.923 46 S N 0.242 115.864 115.700 -0.129 0.000 2.423 46 S HA -0.154 4.317 4.470 0.000 0.000 0.231 46 S C 1.666 176.241 174.600 -0.042 0.000 1.014 46 S CA 1.667 59.826 58.200 -0.068 0.000 0.965 46 S CB -1.731 61.437 63.200 -0.053 0.000 0.785 46 S HN 0.661 nan 8.310 nan 0.000 0.495 47 T N 0.279 114.789 114.554 -0.073 0.000 2.777 47 T HA 0.160 4.510 4.350 0.000 0.000 0.266 47 T C 2.022 176.746 174.700 0.041 0.000 1.040 47 T CA 1.029 63.135 62.100 0.010 0.000 1.141 47 T CB -0.879 68.028 68.868 0.066 0.000 0.868 47 T HN 0.552 nan 8.240 nan 0.000 0.444 48 A N 1.618 124.449 122.820 0.019 0.000 1.929 48 A HA 0.156 4.476 4.320 0.000 0.000 0.216 48 A C 2.400 179.991 177.584 0.010 0.000 1.176 48 A CA 0.903 52.959 52.037 0.032 0.000 0.628 48 A CB -0.641 18.366 19.000 0.012 0.000 0.816 48 A HN 0.450 nan 8.150 nan 0.000 0.444 49 I N -0.070 120.494 120.570 -0.009 0.000 2.163 49 I HA -0.236 3.934 4.170 0.000 0.000 0.243 49 I C 2.606 178.730 176.117 0.013 0.000 1.085 49 I CA 1.687 62.979 61.300 -0.013 0.000 1.347 49 I CB -1.222 36.769 38.000 -0.015 0.000 1.044 49 I HN 0.355 nan 8.210 nan 0.000 0.408 50 R N 0.311 120.831 120.500 0.033 0.000 2.066 50 R HA -0.173 4.167 4.340 0.000 0.000 0.232 50 R C 2.242 178.593 176.300 0.084 0.000 1.131 50 R CA 1.360 57.495 56.100 0.059 0.000 0.955 50 R CB -0.325 30.017 30.300 0.070 0.000 0.851 50 R HN 0.396 nan 8.270 nan 0.000 0.432 51 E N 0.929 121.192 120.200 0.105 0.000 2.058 51 E HA -0.211 4.139 4.350 0.000 0.000 0.194 51 E C 1.815 178.470 176.600 0.091 0.000 0.997 51 E CA 1.388 57.881 56.400 0.155 0.000 0.801 51 E CB -0.033 29.782 29.700 0.191 0.000 0.746 51 E HN 0.267 nan 8.360 nan 0.000 0.450 52 I N 0.879 121.477 120.570 0.047 0.000 2.163 52 I HA -0.281 3.890 4.170 0.000 0.000 0.240 52 I C 2.735 178.841 176.117 -0.017 0.000 1.081 52 I CA 1.383 62.680 61.300 -0.005 0.000 1.353 52 I CB -0.443 37.536 38.000 -0.035 0.000 1.054 52 I HN 0.211 nan 8.210 nan 0.000 0.407 53 S N 1.413 117.110 115.700 -0.005 0.000 2.368 53 S HA -0.130 4.340 4.470 0.000 0.000 0.225 53 S C 2.001 176.597 174.600 -0.006 0.000 1.030 53 S CA 1.052 59.248 58.200 -0.007 0.000 0.999 53 S CB -0.946 62.255 63.200 0.002 0.000 0.844 53 S HN 0.390 nan 8.310 nan 0.000 0.459 54 L N -0.100 121.128 121.223 0.007 0.000 2.072 54 L HA 0.061 4.401 4.340 0.000 0.000 0.205 54 L C 2.503 179.317 176.870 -0.092 0.000 1.079 54 L CA 0.561 55.399 54.840 -0.003 0.000 0.752 54 L CB -0.525 41.578 42.059 0.074 0.000 0.906 54 L HN 0.275 nan 8.230 nan 0.000 0.436 55 L N 0.021 121.161 121.223 -0.138 0.000 2.217 55 L HA -0.118 4.222 4.340 0.000 0.000 0.211 55 L C 2.402 179.200 176.870 -0.119 0.000 1.107 55 L CA 1.547 56.258 54.840 -0.215 0.000 0.783 55 L CB -0.710 41.249 42.059 -0.165 0.000 0.919 55 L HN 0.132 nan 8.230 nan 0.000 0.442 56 K N -0.527 119.828 120.400 -0.075 0.000 2.209 56 K HA -0.164 4.156 4.320 0.000 0.000 0.204 56 K C 1.684 178.269 176.600 -0.026 0.000 1.048 56 K CA 1.220 57.477 56.287 -0.050 0.000 0.940 56 K CB 0.030 32.507 32.500 -0.039 0.000 0.729 56 K HN 0.447 nan 8.250 nan 0.000 0.451 57 E N 0.130 120.318 120.200 -0.020 0.000 2.371 57 E HA 0.003 4.354 4.350 0.000 0.000 0.194 57 E C -0.030 176.593 176.600 0.038 0.000 1.012 57 E CA 0.278 56.688 56.400 0.018 0.000 0.860 57 E CB 0.283 29.999 29.700 0.026 0.000 0.811 57 E HN 0.190 nan 8.360 nan 0.000 0.502 58 L N 2.395 123.615 121.223 -0.004 0.000 2.335 58 L HA 0.260 4.601 4.340 0.000 0.000 0.268 58 L C -0.182 176.687 176.870 -0.003 0.000 1.037 58 L CA -0.487 54.386 54.840 0.055 0.000 0.895 58 L CB 0.558 42.581 42.059 -0.060 0.000 1.266 58 L HN -0.058 nan 8.230 nan 0.000 0.439 59 N N 3.060 121.765 118.700 0.009 0.000 2.546 59 N HA 0.240 4.980 4.740 0.000 0.000 0.238 59 N C -1.438 173.832 175.510 -0.400 0.000 0.984 59 N CA -0.313 52.656 53.050 -0.135 0.000 0.935 59 N CB 0.736 39.191 38.487 -0.053 0.000 1.122 59 N HN 0.584 nan 8.380 nan 0.000 0.510 60 H N 2.625 121.384 119.070 -0.518 0.000 3.038 60 H HA 0.363 4.920 4.556 0.001 0.000 0.362 60 H C -2.011 173.115 175.328 -0.337 0.000 1.167 60 H CA -1.057 54.604 56.048 -0.645 0.000 1.197 60 H CB 1.967 31.107 29.762 -1.036 0.000 1.840 60 H HN 0.256 nan 8.280 nan 0.000 0.540 61 P HA -0.093 nan 4.420 nan 0.000 0.218 61 P C -0.315 176.881 177.300 -0.173 0.000 1.146 61 P CA 1.424 64.292 63.100 -0.386 0.000 0.813 61 P CB 0.195 31.631 31.700 -0.440 0.000 0.778 62 N N -1.189 117.523 118.700 0.019 0.000 2.321 62 N HA 0.245 4.985 4.740 0.000 0.000 0.242 62 N C -0.280 175.277 175.510 0.079 0.000 1.141 62 N CA -0.088 53.011 53.050 0.082 0.000 0.864 62 N CB 0.225 38.769 38.487 0.094 0.000 1.100 62 N HN 0.127 nan 8.380 nan 0.000 0.510 63 I N 0.374 120.979 120.570 0.058 0.000 2.499 63 I HA 0.209 4.379 4.170 0.000 0.000 0.288 63 I C -0.173 175.954 176.117 0.016 0.000 1.048 63 I CA -1.199 60.132 61.300 0.052 0.000 1.062 63 I CB 2.246 40.249 38.000 0.005 0.000 1.238 63 I HN -0.178 nan 8.210 nan 0.000 0.426 64 V N 7.155 127.100 119.914 0.053 0.000 2.644 64 V HA -0.006 4.114 4.120 0.000 0.000 0.305 64 V C 0.377 176.539 176.094 0.112 0.000 1.053 64 V CA 0.413 62.752 62.300 0.065 0.000 1.186 64 V CB 0.383 32.232 31.823 0.042 0.000 0.895 64 V HN 0.588 nan 8.190 nan 0.000 0.490 65 K N 5.833 126.306 120.400 0.120 0.000 2.258 65 K HA 0.287 4.608 4.320 0.000 0.000 0.284 65 K C -0.554 176.116 176.600 0.116 0.000 1.051 65 K CA -0.646 55.687 56.287 0.077 0.000 0.923 65 K CB 1.420 33.938 32.500 0.029 0.000 1.046 65 K HN 0.565 nan 8.250 nan 0.000 0.474 66 L N 5.469 126.677 121.223 -0.025 0.000 2.278 66 L HA 0.112 4.453 4.340 0.000 0.000 0.287 66 L C 0.689 177.446 176.870 -0.188 0.000 1.072 66 L CA 0.398 55.068 54.840 -0.284 0.000 0.819 66 L CB 0.348 42.229 42.059 -0.297 0.000 1.176 66 L HN 0.682 nan 8.230 nan 0.000 0.435 67 L N 2.925 124.035 121.223 -0.189 0.000 2.249 67 L HA 0.292 4.632 4.340 0.000 0.000 0.207 67 L C 0.011 176.834 176.870 -0.078 0.000 1.090 67 L CA 0.389 55.178 54.840 -0.085 0.000 0.802 67 L CB -0.043 42.001 42.059 -0.025 0.000 0.947 67 L HN 0.665 nan 8.230 nan 0.000 0.453 68 D N -2.113 118.212 120.400 -0.126 0.000 2.720 68 D HA 0.315 4.955 4.640 0.000 0.000 0.239 68 D C -1.522 174.721 176.300 -0.094 0.000 1.218 68 D CA -0.211 53.748 54.000 -0.069 0.000 0.748 68 D CB 2.226 43.031 40.800 0.009 0.000 1.387 68 D HN -0.341 nan 8.370 nan 0.000 0.438 69 V N 2.907 122.797 119.914 -0.040 0.000 2.444 69 V HA 0.540 4.660 4.120 0.000 0.000 0.294 69 V C -0.059 176.071 176.094 0.060 0.000 1.022 69 V CA -0.584 61.707 62.300 -0.015 0.000 0.850 69 V CB 1.541 33.342 31.823 -0.037 0.000 0.992 69 V HN 0.462 nan 8.190 nan 0.000 0.426 70 I N 4.765 125.404 120.570 0.115 0.000 2.359 70 I HA 0.378 4.549 4.170 0.000 0.000 0.284 70 I C -0.729 175.534 176.117 0.244 0.000 1.018 70 I CA -0.411 60.991 61.300 0.170 0.000 1.173 70 I CB 0.894 38.999 38.000 0.174 0.000 1.326 70 I HN 0.640 nan 8.210 nan 0.000 0.462 71 H N 5.508 124.626 119.070 0.079 0.000 2.786 71 H HA 0.446 5.002 4.556 0.000 0.000 0.284 71 H C -0.312 175.050 175.328 0.056 0.000 1.104 71 H CA -0.611 55.472 56.048 0.058 0.000 1.339 71 H CB 0.765 30.547 29.762 0.033 0.000 1.427 71 H HN 0.655 nan 8.280 nan 0.000 0.497 72 T N -0.047 114.489 114.554 -0.031 0.000 2.870 72 T HA 0.225 4.575 4.350 0.000 0.000 0.277 72 T C 1.254 175.852 174.700 -0.170 0.000 1.000 72 T CA -0.737 61.304 62.100 -0.097 0.000 0.982 72 T CB 1.398 70.277 68.868 0.019 0.000 1.249 72 T HN 0.572 nan 8.240 nan 0.000 0.589 73 E N 0.858 120.995 120.200 -0.106 0.000 2.070 73 E HA -0.208 4.142 4.350 0.000 0.000 0.197 73 E C 1.397 177.969 176.600 -0.047 0.000 1.004 73 E CA 1.923 58.270 56.400 -0.088 0.000 0.805 73 E CB -0.197 29.475 29.700 -0.047 0.000 0.744 73 E HN 0.807 nan 8.360 nan 0.000 0.451 74 N N -0.796 117.896 118.700 -0.013 0.000 2.177 74 N HA 0.110 4.851 4.740 0.000 0.000 0.218 74 N C -0.383 175.134 175.510 0.013 0.000 1.182 74 N CA -0.157 52.897 53.050 0.005 0.000 0.882 74 N CB 0.935 39.428 38.487 0.010 0.000 1.052 74 N HN -0.132 nan 8.380 nan 0.000 0.519 75 K N 0.968 121.383 120.400 0.025 0.000 2.469 75 K HA 0.464 4.784 4.320 0.000 0.000 0.254 75 K C -1.729 174.894 176.600 0.038 0.000 0.939 75 K CA -0.552 55.733 56.287 -0.003 0.000 0.812 75 K CB 3.183 35.715 32.500 0.054 0.000 1.301 75 K HN -0.048 nan 8.250 nan 0.000 0.433 76 L N 3.621 124.799 121.223 -0.075 0.000 2.372 76 L HA 0.489 4.829 4.340 0.000 0.000 0.274 76 L C -1.704 175.068 176.870 -0.163 0.000 0.988 76 L CA -0.759 54.087 54.840 0.010 0.000 0.833 76 L CB 0.885 42.964 42.059 0.033 0.000 1.236 76 L HN 0.672 nan 8.230 nan 0.000 0.410 77 Y N 4.491 124.824 120.300 0.055 0.000 2.364 77 Y HA 0.495 5.046 4.550 0.001 0.000 0.340 77 Y C -0.206 175.680 175.900 -0.023 0.000 0.975 77 Y CA -0.674 57.437 58.100 0.020 0.000 1.089 77 Y CB 2.052 40.502 38.460 -0.017 0.000 1.192 77 Y HN 0.319 nan 8.280 nan 0.000 0.454 78 L N 4.469 125.765 121.223 0.123 0.000 2.296 78 L HA 0.593 4.934 4.340 0.000 0.000 0.286 78 L C -0.860 175.930 176.870 -0.134 0.000 1.023 78 L CA -1.150 53.651 54.840 -0.066 0.000 0.812 78 L CB 1.275 43.301 42.059 -0.056 0.000 1.223 78 L HN 0.312 nan 8.230 nan 0.000 0.421 79 V N 3.582 123.317 119.914 -0.299 0.000 2.350 79 V HA 0.423 4.544 4.120 0.000 0.000 0.276 79 V C -0.302 175.574 176.094 -0.362 0.000 1.028 79 V CA -0.263 61.891 62.300 -0.243 0.000 0.860 79 V CB 0.998 32.705 31.823 -0.194 0.000 0.990 79 V HN 0.397 nan 8.190 nan 0.000 0.453 80 F N 2.026 121.974 119.950 -0.002 0.000 2.538 80 F HA 0.477 5.004 4.527 0.000 0.000 0.325 80 F C 0.773 176.594 175.800 0.035 0.000 1.066 80 F CA -1.100 56.908 58.000 0.015 0.000 0.946 80 F CB 1.341 40.352 39.000 0.019 0.000 1.199 80 F HN 0.646 nan 8.300 nan 0.000 0.473 81 E N 1.220 121.556 120.200 0.227 0.000 2.481 81 E HA -0.040 4.310 4.350 0.000 0.000 0.263 81 E C -1.026 175.688 176.600 0.190 0.000 0.992 81 E CA -0.173 56.328 56.400 0.169 0.000 0.938 81 E CB 0.518 30.281 29.700 0.105 0.000 0.933 81 E HN 0.524 nan 8.360 nan 0.000 0.453 82 F N 3.315 123.273 119.950 0.013 0.000 2.396 82 F HA 0.411 4.938 4.527 0.000 0.000 0.343 82 F C -1.073 174.659 175.800 -0.114 0.000 1.104 82 F CA -0.649 57.318 58.000 -0.055 0.000 1.161 82 F CB 0.548 39.491 39.000 -0.094 0.000 1.146 82 F HN 0.376 nan 8.300 nan 0.000 0.522 83 L N 5.975 126.599 121.223 -0.999 0.000 2.370 83 L HA 0.328 4.668 4.340 0.000 0.000 0.266 83 L C 0.184 176.261 176.870 -1.321 0.000 1.002 83 L CA -0.657 53.649 54.840 -0.889 0.000 0.818 83 L CB 2.025 43.845 42.059 -0.399 0.000 1.325 83 L HN 0.686 nan 8.230 nan 0.000 0.418 84 H N -0.369 118.264 119.070 -0.728 0.000 2.403 84 H HA 0.112 4.668 4.556 0.000 0.000 0.298 84 H C 0.107 175.297 175.328 -0.230 0.000 1.059 84 H CA 0.778 56.569 56.048 -0.430 0.000 1.363 84 H CB 0.355 30.043 29.762 -0.123 0.000 1.410 84 H HN 0.476 nan 8.280 nan 0.000 0.528 85 Q N 0.299 120.037 119.800 -0.103 0.000 2.482 85 Q HA 0.206 4.546 4.340 0.000 0.000 0.286 85 Q C -1.736 174.206 176.000 -0.097 0.000 1.007 85 Q CA -1.007 54.761 55.803 -0.057 0.000 0.801 85 Q CB 1.968 30.712 28.738 0.010 0.000 1.455 85 Q HN 0.288 nan 8.270 nan 0.000 0.398 86 D N 0.682 121.049 120.400 -0.054 0.000 2.277 86 D HA 0.155 4.795 4.640 0.000 0.000 0.250 86 D C 0.557 176.859 176.300 0.004 0.000 1.032 86 D CA -0.669 53.294 54.000 -0.061 0.000 0.947 86 D CB 0.833 41.594 40.800 -0.064 0.000 1.159 86 D HN 0.563 nan 8.370 nan 0.000 0.460 87 L N 0.146 121.359 121.223 -0.017 0.000 2.093 87 L HA -0.129 4.211 4.340 0.000 0.000 0.208 87 L C 2.100 179.043 176.870 0.122 0.000 1.085 87 L CA 1.410 56.292 54.840 0.070 0.000 0.755 87 L CB -0.304 41.750 42.059 -0.009 0.000 0.904 87 L HN 0.536 nan 8.230 nan 0.000 0.435 88 K N 0.804 121.237 120.400 0.055 0.000 2.009 88 K HA -0.241 4.079 4.320 0.000 0.000 0.210 88 K C 1.998 178.643 176.600 0.074 0.000 1.049 88 K CA 1.868 58.191 56.287 0.060 0.000 0.929 88 K CB -0.099 32.419 32.500 0.029 0.000 0.714 88 K HN 0.141 nan 8.250 nan 0.000 0.440 89 K N -0.949 119.498 120.400 0.078 0.000 2.148 89 K HA -0.073 4.248 4.320 0.000 0.000 0.204 89 K C 1.990 178.676 176.600 0.143 0.000 1.050 89 K CA 1.177 57.515 56.287 0.085 0.000 0.942 89 K CB -0.283 32.259 32.500 0.070 0.000 0.724 89 K HN 0.125 nan 8.250 nan 0.000 0.446 90 F N 2.447 122.411 119.950 0.025 0.000 2.134 90 F HA -0.184 4.343 4.527 0.000 0.000 0.299 90 F C 1.985 177.816 175.800 0.051 0.000 1.097 90 F CA 1.491 59.519 58.000 0.047 0.000 1.264 90 F CB -0.258 38.783 39.000 0.068 0.000 1.001 90 F HN -0.066 nan 8.300 nan 0.000 0.479 91 M N -1.394 118.169 119.600 -0.062 0.000 2.319 91 M HA -0.045 4.436 4.480 0.000 0.000 0.265 91 M C 1.360 177.591 176.300 -0.115 0.000 1.068 91 M CA 1.650 56.848 55.300 -0.170 0.000 1.118 91 M CB -0.919 31.662 32.600 -0.032 0.000 1.395 91 M HN -0.095 nan 8.290 nan 0.000 0.435 92 D N 2.038 122.414 120.400 -0.041 0.000 2.123 92 D HA -0.088 4.552 4.640 0.000 0.000 0.196 92 D C 2.235 178.499 176.300 -0.060 0.000 0.992 92 D CA 2.090 56.073 54.000 -0.029 0.000 0.833 92 D CB -0.137 40.667 40.800 0.007 0.000 0.954 92 D HN 0.565 nan 8.370 nan 0.000 0.455 93 A N -0.147 122.630 122.820 -0.073 0.000 2.119 93 A HA 0.004 4.324 4.320 0.000 0.000 0.216 93 A C 2.010 179.494 177.584 -0.167 0.000 1.152 93 A CA 0.827 52.815 52.037 -0.081 0.000 0.708 93 A CB 0.086 19.079 19.000 -0.012 0.000 0.805 93 A HN 0.101 nan 8.150 nan 0.000 0.460 94 S N -0.081 115.451 115.700 -0.280 0.000 2.557 94 S HA 0.493 4.963 4.470 0.000 0.000 0.223 94 S C 0.816 175.299 174.600 -0.195 0.000 0.969 94 S CA 0.132 58.144 58.200 -0.314 0.000 0.927 94 S CB -0.097 62.760 63.200 -0.573 0.000 0.806 94 S HN 0.694 nan 8.310 nan 0.000 0.489 95 A N 1.013 123.749 122.820 -0.140 0.000 2.425 95 A HA 0.594 4.914 4.320 0.000 0.000 0.242 95 A C 0.945 178.479 177.584 -0.083 0.000 1.077 95 A CA 0.018 51.998 52.037 -0.095 0.000 0.781 95 A CB -0.001 18.959 19.000 -0.067 0.000 1.020 95 A HN 0.594 nan 8.150 nan 0.000 0.494 96 L N 0.220 121.402 121.223 -0.069 0.000 2.373 96 L HA -0.294 4.047 4.340 0.000 0.000 0.475 96 L C 1.907 178.741 176.870 -0.060 0.000 1.717 96 L CA 3.533 58.338 54.840 -0.059 0.000 3.179 96 L CB -1.582 40.444 42.059 -0.055 0.000 1.350 96 L HN 1.074 nan 8.230 nan 0.000 0.818 97 T N -1.193 113.319 114.554 -0.071 0.000 2.937 97 T HA 0.523 4.874 4.350 0.000 0.000 0.260 97 T C 1.299 175.960 174.700 -0.065 0.000 1.051 97 T CA 1.174 63.236 62.100 -0.064 0.000 1.141 97 T CB -0.536 68.290 68.868 -0.070 0.000 0.879 97 T HN 2.159 nan 8.240 nan 0.000 0.459 98 G N 1.267 110.016 108.800 -0.087 0.000 2.716 98 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 98 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 98 G C -0.558 174.287 174.900 -0.091 0.000 1.337 98 G CA -0.704 44.346 45.100 -0.084 0.000 0.829 98 G HN 0.640 nan 8.290 nan 0.000 0.599 99 I N 2.831 123.347 120.570 -0.090 0.000 2.598 99 I HA 0.159 4.329 4.170 0.000 0.000 0.284 99 I C -1.439 174.685 176.117 0.011 0.000 1.140 99 I CA -1.347 59.928 61.300 -0.042 0.000 1.420 99 I CB 0.772 38.794 38.000 0.037 0.000 1.387 99 I HN 0.250 nan 8.210 nan 0.000 0.553 100 P HA -0.040 nan 4.420 nan 0.000 0.266 100 P C 0.761 178.075 177.300 0.023 0.000 1.195 100 P CA -0.300 62.809 63.100 0.015 0.000 0.768 100 P CB 0.483 32.190 31.700 0.013 0.000 0.838 101 L N 5.250 126.492 121.223 0.032 0.000 2.013 101 L HA -0.137 4.204 4.340 0.000 0.000 0.212 101 L C -0.553 176.337 176.870 0.032 0.000 1.073 101 L CA 2.698 57.576 54.840 0.063 0.000 0.753 101 L CB -2.901 39.198 42.059 0.067 0.000 0.890 101 L HN 0.419 nan 8.230 nan 0.000 0.432 102 P HA -0.164 nan 4.420 nan 0.000 0.218 102 P C 2.005 179.255 177.300 -0.083 0.000 1.148 102 P CA 0.968 64.033 63.100 -0.059 0.000 0.822 102 P CB 0.038 31.702 31.700 -0.059 0.000 0.784 103 L N -1.184 119.978 121.223 -0.103 0.000 2.179 103 L HA 0.007 4.347 4.340 0.000 0.000 0.208 103 L C 2.101 178.802 176.870 -0.281 0.000 1.096 103 L CA 1.373 56.054 54.840 -0.264 0.000 0.779 103 L CB -0.949 40.960 42.059 -0.250 0.000 0.922 103 L HN -0.146 nan 8.230 nan 0.000 0.443 104 I N -0.354 120.198 120.570 -0.031 0.000 2.179 104 I HA -0.330 3.840 4.170 0.000 0.000 0.242 104 I C 2.527 178.756 176.117 0.186 0.000 1.088 104 I CA 1.606 62.992 61.300 0.144 0.000 1.357 104 I CB -0.393 37.754 38.000 0.245 0.000 1.051 104 I HN 0.293 nan 8.210 nan 0.000 0.409 105 K N 0.569 121.049 120.400 0.133 0.000 2.026 105 K HA -0.214 4.106 4.320 0.000 0.000 0.208 105 K C 2.379 179.099 176.600 0.200 0.000 1.048 105 K CA 1.839 58.207 56.287 0.134 0.000 0.929 105 K CB -0.131 32.266 32.500 -0.171 0.000 0.713 105 K HN 0.113 nan 8.250 nan 0.000 0.439 106 S N -0.518 115.225 115.700 0.072 0.000 2.359 106 S HA -0.162 4.308 4.470 0.000 0.000 0.224 106 S C 1.917 176.674 174.600 0.262 0.000 1.035 106 S CA 1.079 59.346 58.200 0.111 0.000 1.018 106 S CB -0.376 62.812 63.200 -0.020 0.000 0.876 106 S HN 0.393 nan 8.310 nan 0.000 0.448 107 Y N 1.058 121.427 120.300 0.115 0.000 2.145 107 Y HA 0.012 4.562 4.550 0.001 0.000 0.286 107 Y C 2.296 178.237 175.900 0.069 0.000 1.145 107 Y CA 0.535 58.683 58.100 0.079 0.000 1.148 107 Y CB -1.282 37.229 38.460 0.085 0.000 0.981 107 Y HN 0.289 nan 8.280 nan 0.000 0.507 108 L N -0.783 120.606 121.223 0.276 0.000 2.046 108 L HA -0.225 4.115 4.340 0.000 0.000 0.208 108 L C 2.261 179.192 176.870 0.102 0.000 1.077 108 L CA 1.542 56.479 54.840 0.162 0.000 0.747 108 L CB -1.229 40.893 42.059 0.105 0.000 0.896 108 L HN 0.129 nan 8.230 nan 0.000 0.432 109 F N 0.253 120.147 119.950 -0.094 0.000 2.095 109 F HA -0.273 4.254 4.527 0.001 0.000 0.298 109 F C 2.513 178.162 175.800 -0.251 0.000 1.104 109 F CA 2.121 59.823 58.000 -0.496 0.000 1.232 109 F CB -0.420 38.327 39.000 -0.422 0.000 0.987 109 F HN 0.246 nan 8.300 nan 0.000 0.475 110 Q N -0.064 119.712 119.800 -0.041 0.000 2.079 110 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 110 Q C 2.362 178.291 176.000 -0.118 0.000 0.974 110 Q CA 1.782 57.527 55.803 -0.096 0.000 0.840 110 Q CB -0.341 28.425 28.738 0.046 0.000 0.898 110 Q HN 0.449 nan 8.270 nan 0.000 0.430 111 L N 0.376 121.553 121.223 -0.077 0.000 2.079 111 L HA -0.228 4.112 4.340 0.000 0.000 0.210 111 L C 2.269 179.055 176.870 -0.140 0.000 1.081 111 L CA 0.986 55.767 54.840 -0.099 0.000 0.752 111 L CB -0.418 41.597 42.059 -0.072 0.000 0.896 111 L HN 0.248 nan 8.230 nan 0.000 0.433 112 L N -0.970 120.149 121.223 -0.173 0.000 2.093 112 L HA -0.223 4.117 4.340 0.000 0.000 0.208 112 L C 2.725 179.450 176.870 -0.241 0.000 1.085 112 L CA 1.188 55.912 54.840 -0.193 0.000 0.755 112 L CB -0.462 41.474 42.059 -0.205 0.000 0.904 112 L HN 0.320 nan 8.230 nan 0.000 0.435 113 Q N -0.335 119.272 119.800 -0.322 0.000 2.061 113 Q HA -0.179 4.162 4.340 0.000 0.000 0.204 113 Q C 2.311 178.122 176.000 -0.315 0.000 0.984 113 Q CA 1.614 57.253 55.803 -0.273 0.000 0.846 113 Q CB -0.449 28.151 28.738 -0.230 0.000 0.902 113 Q HN 0.622 nan 8.270 nan 0.000 0.421 114 G N 0.817 109.464 108.800 -0.254 0.000 2.418 114 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 114 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 114 G C 1.389 176.174 174.900 -0.192 0.000 1.158 114 G CA 0.275 45.206 45.100 -0.281 0.000 0.771 114 G HN 0.184 nan 8.290 nan 0.000 0.545 115 L N 0.486 121.590 121.223 -0.197 0.000 2.017 115 L HA -0.070 4.270 4.340 0.000 0.000 0.208 115 L C 3.378 180.031 176.870 -0.363 0.000 1.073 115 L CA 1.354 56.015 54.840 -0.299 0.000 0.745 115 L CB -0.420 41.462 42.059 -0.295 0.000 0.894 115 L HN 0.345 nan 8.230 nan 0.000 0.432 116 A N -0.515 122.184 122.820 -0.200 0.000 1.908 116 A HA -0.311 4.009 4.320 0.000 0.000 0.218 116 A C 2.101 179.688 177.584 0.006 0.000 1.181 116 A CA 1.773 53.771 52.037 -0.066 0.000 0.627 116 A CB -0.899 18.076 19.000 -0.041 0.000 0.818 116 A HN 0.463 nan 8.150 nan 0.000 0.445 117 F N 0.195 120.013 119.950 -0.219 0.000 2.146 117 F HA -0.211 4.316 4.527 0.000 0.000 0.298 117 F C 2.532 178.306 175.800 -0.042 0.000 1.096 117 F CA 1.639 59.530 58.000 -0.182 0.000 1.275 117 F CB -0.462 38.220 39.000 -0.530 0.000 1.008 117 F HN 0.314 nan 8.300 nan 0.000 0.480 118 C N -0.130 119.221 119.300 0.084 0.000 2.413 118 C HA -0.238 4.223 4.460 0.000 0.000 0.276 118 C C 2.687 177.835 174.990 0.262 0.000 1.236 118 C CA 1.703 60.813 59.018 0.154 0.000 1.735 118 C CB -1.736 26.128 27.740 0.207 0.000 2.031 118 C HN 0.539 nan 8.230 nan 0.000 0.474 119 H N 0.522 119.705 119.070 0.188 0.000 2.389 119 H HA -0.113 4.444 4.556 0.000 0.000 0.299 119 H C 2.452 177.882 175.328 0.170 0.000 1.081 119 H CA 1.446 57.664 56.048 0.283 0.000 1.345 119 H CB -0.074 29.826 29.762 0.230 0.000 1.393 119 H HN 0.593 nan 8.280 nan 0.000 0.520 120 S N 0.349 116.163 115.700 0.189 0.000 2.507 120 S HA -0.134 4.337 4.470 0.000 0.000 0.235 120 S C 0.868 175.345 174.600 -0.204 0.000 0.988 120 S CA 0.925 59.128 58.200 0.004 0.000 0.944 120 S CB -0.208 62.970 63.200 -0.036 0.000 0.762 120 S HN 0.476 nan 8.310 nan 0.000 0.526 121 H N 1.629 120.560 119.070 -0.231 0.000 2.488 121 H HA 0.395 4.951 4.556 0.000 0.000 0.294 121 H C 0.512 175.673 175.328 -0.278 0.000 1.088 121 H CA -0.014 55.872 56.048 -0.269 0.000 1.086 121 H CB 0.082 29.649 29.762 -0.325 0.000 1.569 121 H HN 0.516 nan 8.280 nan 0.000 0.548 122 R N -1.603 118.673 120.500 -0.374 0.000 3.502 122 R HA -0.154 4.186 4.340 0.000 0.000 0.266 122 R C -1.535 174.354 176.300 -0.684 0.000 1.077 122 R CA 0.626 56.072 56.100 -1.090 0.000 0.718 122 R CB -3.240 26.500 30.300 -0.934 0.000 1.120 122 R HN 0.114 nan 8.270 nan 0.000 0.457 123 V N 1.177 121.077 119.914 -0.024 0.000 2.384 123 V HA 0.407 4.528 4.120 0.000 0.000 0.287 123 V C 0.664 177.126 176.094 0.613 0.000 1.020 123 V CA -0.833 61.638 62.300 0.285 0.000 0.850 123 V CB 1.750 33.733 31.823 0.267 0.000 0.987 123 V HN 0.315 nan 8.190 nan 0.000 0.436 124 L N 4.503 126.064 121.223 0.564 0.000 2.265 124 L HA 0.386 4.726 4.340 0.000 0.000 0.288 124 L C 1.517 178.508 176.870 0.202 0.000 1.058 124 L CA -0.463 54.593 54.840 0.360 0.000 0.809 124 L CB 0.981 43.130 42.059 0.150 0.000 1.179 124 L HN 0.792 nan 8.230 nan 0.000 0.429 125 H N 5.239 124.353 119.070 0.072 0.000 2.326 125 H HA -0.049 4.507 4.556 0.000 0.000 0.301 125 H C 1.051 176.271 175.328 -0.180 0.000 1.081 125 H CA 1.806 57.756 56.048 -0.164 0.000 1.334 125 H CB 0.533 30.127 29.762 -0.279 0.000 1.385 125 H HN 0.658 nan 8.280 nan 0.000 0.504 126 R N -0.769 119.755 120.500 0.039 0.000 3.746 126 R HA -0.175 4.165 4.340 0.000 0.000 0.465 126 R C -0.448 175.840 176.300 -0.019 0.000 0.725 126 R CA 1.363 57.397 56.100 -0.110 0.000 1.545 126 R CB -1.524 28.572 30.300 -0.340 0.000 2.197 126 R HN 0.372 nan 8.270 nan 0.000 0.438 127 D N 0.595 121.105 120.400 0.184 0.000 2.945 127 D HA 0.264 4.904 4.640 0.000 0.000 0.369 127 D C -0.569 175.816 176.300 0.142 0.000 1.294 127 D CA -0.166 53.908 54.000 0.123 0.000 0.778 127 D CB 0.256 41.055 40.800 -0.001 0.000 1.188 127 D HN 0.095 nan 8.370 nan 0.000 0.479 128 L N 2.009 123.222 121.223 -0.017 0.000 2.418 128 L HA 0.253 4.593 4.340 0.000 0.000 0.274 128 L C 0.563 177.246 176.870 -0.311 0.000 1.135 128 L CA 0.428 55.095 54.840 -0.287 0.000 0.870 128 L CB 0.228 42.119 42.059 -0.280 0.000 1.154 128 L HN 0.126 nan 8.230 nan 0.000 0.462 129 K N 2.487 122.652 120.400 -0.392 0.000 2.575 129 K HA 0.447 4.767 4.320 0.000 0.000 0.279 129 K C -2.758 173.613 176.600 -0.381 0.000 0.969 129 K CA -1.682 54.232 56.287 -0.621 0.000 0.868 129 K CB 1.608 33.816 32.500 -0.485 0.000 1.457 129 K HN -0.099 nan 8.250 nan 0.000 0.426 130 P HA -0.194 nan 4.420 nan 0.000 0.218 130 P C 0.634 177.865 177.300 -0.115 0.000 1.148 130 P CA 1.336 64.346 63.100 -0.151 0.000 0.822 130 P CB 0.119 31.796 31.700 -0.039 0.000 0.784 131 Q N -1.152 118.580 119.800 -0.112 0.000 2.364 131 Q HA -0.073 4.267 4.340 0.000 0.000 0.207 131 Q C 0.956 176.893 176.000 -0.105 0.000 0.970 131 Q CA 0.789 56.540 55.803 -0.087 0.000 0.888 131 Q CB -0.582 28.111 28.738 -0.075 0.000 0.951 131 Q HN 0.322 nan 8.270 nan 0.000 0.469 132 N N 0.039 118.660 118.700 -0.132 0.000 2.230 132 N HA 0.171 4.912 4.740 0.000 0.000 0.202 132 N C -0.624 174.796 175.510 -0.151 0.000 1.119 132 N CA 0.260 53.236 53.050 -0.125 0.000 0.851 132 N CB 0.680 39.105 38.487 -0.102 0.000 0.990 132 N HN 0.152 nan 8.380 nan 0.000 0.497 133 L N 1.313 122.438 121.223 -0.162 0.000 2.305 133 L HA 0.491 4.831 4.340 0.000 0.000 0.284 133 L C -0.530 176.231 176.870 -0.182 0.000 1.013 133 L CA -0.505 54.227 54.840 -0.180 0.000 0.819 133 L CB 1.692 43.636 42.059 -0.193 0.000 1.227 133 L HN -0.243 nan 8.230 nan 0.000 0.417 134 L N 5.195 126.303 121.223 -0.192 0.000 2.329 134 L HA 0.641 4.982 4.340 0.000 0.000 0.279 134 L C -0.255 176.472 176.870 -0.238 0.000 1.014 134 L CA -0.694 54.026 54.840 -0.200 0.000 0.814 134 L CB 2.075 44.020 42.059 -0.190 0.000 1.257 134 L HN 0.544 nan 8.230 nan 0.000 0.424 135 I N -0.197 120.229 120.570 -0.240 0.000 2.603 135 I HA 0.623 4.793 4.170 0.000 0.000 0.300 135 I C -0.728 175.305 176.117 -0.140 0.000 1.017 135 I CA -0.697 60.454 61.300 -0.248 0.000 1.098 135 I CB 1.967 39.752 38.000 -0.359 0.000 1.279 135 I HN 0.588 nan 8.210 nan 0.000 0.437 136 N N 1.797 120.449 118.700 -0.080 0.000 2.563 136 N HA 0.327 5.068 4.740 0.000 0.000 0.288 136 N C 0.636 176.086 175.510 -0.100 0.000 1.246 136 N CA -0.163 52.904 53.050 0.029 0.000 0.946 136 N CB 0.801 39.338 38.487 0.084 0.000 1.213 136 N HN 0.770 nan 8.380 nan 0.000 0.578 137 T N -3.301 111.115 114.554 -0.230 0.000 3.035 137 T HA 0.026 4.377 4.350 0.000 0.000 0.268 137 T C 0.721 175.349 174.700 -0.121 0.000 1.109 137 T CA 0.896 62.841 62.100 -0.258 0.000 1.119 137 T CB -0.374 68.267 68.868 -0.379 0.000 0.900 137 T HN 0.644 nan 8.240 nan 0.000 0.503 138 E N 0.837 120.998 120.200 -0.064 0.000 2.489 138 E HA 0.341 4.692 4.350 0.000 0.000 0.193 138 E C 1.417 178.013 176.600 -0.006 0.000 1.057 138 E CA 0.111 56.494 56.400 -0.028 0.000 0.866 138 E CB -0.036 29.659 29.700 -0.008 0.000 0.916 138 E HN 0.678 nan 8.360 nan 0.000 0.500 139 G N 0.994 109.801 108.800 0.011 0.000 2.159 139 G HA2 -0.273 3.687 3.960 0.000 0.000 0.227 139 G HA3 -0.273 3.687 3.960 0.000 0.000 0.227 139 G C 0.316 175.315 174.900 0.166 0.000 0.986 139 G CA -0.047 45.100 45.100 0.077 0.000 0.651 139 G HN 0.435 nan 8.290 nan 0.000 0.523 140 A N -0.335 122.533 122.820 0.081 0.000 2.322 140 A HA 0.831 5.151 4.320 0.000 0.000 0.269 140 A C 0.028 177.593 177.584 -0.031 0.000 1.094 140 A CA 0.186 52.251 52.037 0.047 0.000 0.807 140 A CB 0.928 19.925 19.000 -0.006 0.000 1.047 140 A HN 1.408 nan 8.150 nan 0.000 0.487 141 I N 0.430 120.946 120.570 -0.090 0.000 2.582 141 I HA 0.534 4.704 4.170 0.000 0.000 0.292 141 I C -0.895 175.131 176.117 -0.151 0.000 1.066 141 I CA -0.557 60.588 61.300 -0.259 0.000 1.053 141 I CB 1.758 39.430 38.000 -0.547 0.000 1.241 141 I HN 0.697 nan 8.210 nan 0.000 0.421 142 K N 7.271 127.580 120.400 -0.153 0.000 2.426 142 K HA 0.524 4.844 4.320 0.000 0.000 0.251 142 K C -1.438 175.118 176.600 -0.073 0.000 0.941 142 K CA -0.861 55.377 56.287 -0.082 0.000 0.808 142 K CB 2.537 35.002 32.500 -0.058 0.000 1.265 142 K HN 0.502 nan 8.250 nan 0.000 0.432 143 L N 2.085 123.304 121.223 -0.007 0.000 2.416 143 L HA 0.401 4.741 4.340 0.000 0.000 0.272 143 L C 0.163 177.137 176.870 0.173 0.000 1.161 143 L CA -0.052 54.799 54.840 0.019 0.000 0.845 143 L CB 0.824 42.944 42.059 0.101 0.000 1.119 143 L HN 0.777 nan 8.230 nan 0.000 0.464 144 A N 2.068 124.945 122.820 0.095 0.000 2.532 144 A HA 0.554 4.874 4.320 0.000 0.000 0.290 144 A C -0.780 176.892 177.584 0.147 0.000 1.143 144 A CA -0.456 51.669 52.037 0.145 0.000 0.728 144 A CB 1.366 20.333 19.000 -0.056 0.000 1.317 144 A HN 0.739 nan 8.150 nan 0.000 0.414 145 D N -1.159 119.321 120.400 0.134 0.000 4.044 145 D HA -0.142 4.499 4.640 0.000 0.000 0.242 145 D C -0.862 175.384 176.300 -0.090 0.000 1.076 145 D CA 0.678 54.713 54.000 0.057 0.000 1.171 145 D CB -0.775 40.013 40.800 -0.021 0.000 0.866 145 D HN 0.443 nan 8.370 nan 0.000 0.413 146 F N 0.666 120.581 119.950 -0.058 0.000 2.639 146 F HA 0.305 4.833 4.527 0.001 0.000 0.300 146 F C 2.222 177.967 175.800 -0.091 0.000 1.109 146 F CA 0.267 58.191 58.000 -0.127 0.000 1.335 146 F CB 0.588 39.583 39.000 -0.008 0.000 1.014 146 F HN 0.380 nan 8.300 nan 0.000 0.537 147 G N 0.184 109.005 108.800 0.035 0.000 2.442 147 G HA2 -0.205 3.756 3.960 0.000 0.000 0.219 147 G HA3 -0.205 3.756 3.960 0.000 0.000 0.219 147 G C 1.479 176.381 174.900 0.003 0.000 1.141 147 G CA 0.729 45.858 45.100 0.049 0.000 0.763 147 G HN 0.397 nan 8.290 nan 0.000 0.554 148 L N 0.567 121.729 121.223 -0.102 0.000 2.640 148 L HA 0.405 4.745 4.340 0.000 0.000 0.230 148 L C 1.596 178.368 176.870 -0.164 0.000 1.123 148 L CA -0.490 54.283 54.840 -0.113 0.000 0.900 148 L CB 0.116 42.083 42.059 -0.153 0.000 1.146 148 L HN 0.203 nan 8.230 nan 0.000 0.484 149 A N 0.990 123.705 122.820 -0.175 0.000 2.466 149 A HA 0.458 4.778 4.320 0.000 0.000 0.238 149 A C 0.055 177.660 177.584 0.036 0.000 1.074 149 A CA 0.187 52.168 52.037 -0.093 0.000 0.774 149 A CB 0.249 19.284 19.000 0.058 0.000 1.015 149 A HN 0.197 nan 8.150 nan 0.000 0.498 150 R N 0.164 120.718 120.500 0.089 0.000 2.673 150 R HA 0.569 4.909 4.340 0.000 0.000 0.281 150 R C -0.557 175.864 176.300 0.202 0.000 0.991 150 R CA -0.379 55.806 56.100 0.142 0.000 0.896 150 R CB 1.763 32.151 30.300 0.147 0.000 1.201 150 R HN 0.886 nan 8.270 nan 0.000 0.457 151 A N 2.947 125.857 122.820 0.150 0.000 2.409 151 A HA 0.356 4.677 4.320 0.000 0.000 0.267 151 A C 0.196 177.878 177.584 0.163 0.000 1.127 151 A CA -0.253 51.839 52.037 0.092 0.000 0.795 151 A CB -0.468 18.549 19.000 0.029 0.000 1.061 151 A HN 0.674 nan 8.150 nan 0.000 0.502 152 F N 1.661 121.650 119.950 0.065 0.000 2.963 152 F HA 0.489 5.016 4.527 0.000 0.000 0.321 152 F C 1.120 176.935 175.800 0.025 0.000 1.234 152 F CA -0.459 57.573 58.000 0.054 0.000 1.296 152 F CB -0.212 38.821 39.000 0.054 0.000 0.981 152 F HN 0.474 nan 8.300 nan 0.000 0.507 153 G N 0.587 109.367 108.800 -0.033 0.000 2.462 153 G HA2 -0.004 3.956 3.960 0.000 0.000 0.220 153 G HA3 -0.004 3.956 3.960 0.000 0.000 0.220 153 G C 0.394 175.316 174.900 0.037 0.000 1.121 153 G CA 0.857 45.937 45.100 -0.034 0.000 0.758 153 G HN 0.312 nan 8.290 nan 0.000 0.559 154 V N 0.793 120.752 119.914 0.076 0.000 2.769 154 V HA 0.384 4.505 4.120 0.000 0.000 0.312 154 V C -2.177 173.983 176.094 0.111 0.000 1.061 154 V CA -1.774 60.567 62.300 0.067 0.000 0.931 154 V CB 2.420 34.278 31.823 0.058 0.000 1.010 154 V HN -0.056 nan 8.190 nan 0.000 0.433 155 P HA 0.076 nan 4.420 nan 0.000 0.265 155 P C -0.731 176.693 177.300 0.206 0.000 1.193 155 P CA 0.073 63.170 63.100 -0.005 0.000 0.765 155 P CB 0.302 31.708 31.700 -0.490 0.000 0.823 156 V N 5.284 125.392 119.914 0.323 0.000 2.432 156 V HA 0.164 4.284 4.120 0.000 0.000 0.271 156 V C 1.004 177.400 176.094 0.503 0.000 1.046 156 V CA -0.292 62.265 62.300 0.429 0.000 0.945 156 V CB 0.098 32.196 31.823 0.457 0.000 0.992 156 V HN 0.456 nan 8.190 nan 0.000 0.471 157 R N 2.994 123.722 120.500 0.380 0.000 2.442 157 R HA 0.319 4.659 4.340 0.000 0.000 0.291 157 R C 0.655 177.019 176.300 0.106 0.000 1.069 157 R CA -0.284 55.889 56.100 0.122 0.000 1.022 157 R CB 0.443 30.767 30.300 0.040 0.000 0.976 157 R HN 0.850 nan 8.270 nan 0.000 0.443 158 T N -0.204 114.211 114.554 -0.231 0.000 2.900 158 T HA 0.057 4.407 4.350 0.000 0.000 0.307 158 T C -0.009 174.801 174.700 0.182 0.000 1.065 158 T CA -0.377 61.539 62.100 -0.307 0.000 1.105 158 T CB 0.365 68.927 68.868 -0.510 0.000 0.979 158 T HN 0.243 nan 8.240 nan 0.000 0.544 159 Y N 1.588 121.907 120.300 0.031 0.000 2.359 159 Y HA 0.251 4.801 4.550 0.000 0.000 0.334 159 Y C 2.162 178.021 175.900 -0.069 0.000 1.058 159 Y CA -1.125 56.996 58.100 0.035 0.000 1.244 159 Y CB 0.040 38.577 38.460 0.129 0.000 1.187 159 Y HN 0.840 nan 8.280 nan 0.000 0.510 160 T N 1.659 116.171 114.554 -0.070 0.000 2.665 160 T HA -0.185 4.165 4.350 0.000 0.000 0.268 160 T C 0.221 174.702 174.700 -0.364 0.000 1.035 160 T CA 1.577 63.495 62.100 -0.305 0.000 1.151 160 T CB -0.282 68.257 68.868 -0.549 0.000 0.862 160 T HN 0.475 nan 8.240 nan 0.000 0.438 161 H N 1.459 120.597 119.070 0.113 0.000 2.718 161 H HA 0.549 5.106 4.556 0.002 0.000 0.295 161 H C -0.552 174.881 175.328 0.175 0.000 1.051 161 H CA -1.002 55.112 56.048 0.111 0.000 1.260 161 H CB 0.637 30.445 29.762 0.077 0.000 1.403 161 H HN 0.213 nan 8.280 nan 0.000 0.488 162 E N 2.267 122.608 120.200 0.236 0.000 2.324 162 E HA 0.052 4.402 4.350 0.000 0.000 0.271 162 E C 0.232 176.920 176.600 0.146 0.000 1.028 162 E CA -0.078 56.435 56.400 0.188 0.000 0.890 162 E CB 1.065 30.844 29.700 0.131 0.000 1.004 162 E HN 0.345 nan 8.360 nan 0.000 0.431 163 V N 5.410 125.397 119.914 0.122 0.000 3.376 163 V HA 0.087 4.207 4.120 0.000 0.000 0.313 163 V C 0.885 177.000 176.094 0.036 0.000 1.393 163 V CA 0.305 62.663 62.300 0.096 0.000 1.125 163 V CB 0.466 32.377 31.823 0.147 0.000 1.037 163 V HN 0.659 nan 8.190 nan 0.000 0.440 164 V N -0.195 119.729 119.914 0.016 0.000 2.500 164 V HA 0.272 4.392 4.120 0.000 0.000 0.243 164 V C 0.877 176.991 176.094 0.034 0.000 1.039 164 V CA 2.013 64.309 62.300 -0.007 0.000 1.053 164 V CB 0.487 32.290 31.823 -0.035 0.000 0.695 164 V HN 0.684 nan 8.190 nan 0.000 0.463 165 T N -2.280 112.309 114.554 0.058 0.000 3.135 165 T HA -0.000 4.350 4.350 0.000 0.000 0.414 165 T C -0.479 174.295 174.700 0.123 0.000 1.587 165 T CA -0.304 61.845 62.100 0.082 0.000 0.999 165 T CB -0.035 68.944 68.868 0.184 0.000 1.686 165 T HN -0.079 nan 8.240 nan 0.000 0.462 166 L N 2.942 124.219 121.223 0.090 0.000 2.084 166 L HA 0.329 4.669 4.340 0.000 0.000 0.202 166 L C 1.931 178.975 176.870 0.289 0.000 1.074 166 L CA 1.737 56.673 54.840 0.160 0.000 0.757 166 L CB -0.504 41.649 42.059 0.156 0.000 0.918 166 L HN 0.842 nan 8.230 nan 0.000 0.444 167 W N -0.853 120.421 121.300 -0.044 0.000 2.392 167 W HA -0.167 4.493 4.660 0.001 0.000 0.279 167 W C 1.670 177.995 176.519 -0.322 0.000 1.225 167 W CA 0.732 57.919 57.345 -0.263 0.000 1.233 167 W CB -0.971 28.153 29.460 -0.560 0.000 1.122 167 W HN 0.230 nan 8.180 nan 0.000 0.561 168 Y N -1.006 119.544 120.300 0.416 0.000 2.636 168 Y HA 0.297 4.847 4.550 0.000 0.000 0.260 168 Y C 1.047 177.194 175.900 0.412 0.000 1.177 168 Y CA -0.691 57.642 58.100 0.389 0.000 1.209 168 Y CB -0.387 38.229 38.460 0.261 0.000 1.166 168 Y HN -0.352 nan 8.280 nan 0.000 0.531 169 R N 1.713 122.448 120.500 0.391 0.000 2.308 169 R HA 0.605 4.946 4.340 0.000 0.000 0.305 169 R C 0.115 176.381 176.300 -0.056 0.000 1.053 169 R CA -0.326 55.894 56.100 0.199 0.000 0.957 169 R CB 0.564 30.935 30.300 0.119 0.000 1.022 169 R HN 0.259 nan 8.270 nan 0.000 0.461 170 A N 6.087 128.732 122.820 -0.292 0.000 2.445 170 A HA 0.210 4.530 4.320 0.000 0.000 0.242 170 A C -1.613 175.611 177.584 -0.600 0.000 1.075 170 A CA -1.245 50.234 52.037 -0.929 0.000 0.777 170 A CB 0.222 18.968 19.000 -0.423 0.000 1.013 170 A HN 0.716 nan 8.150 nan 0.000 0.493 171 P HA -0.176 nan 4.420 nan 0.000 0.219 171 P C 1.056 178.448 177.300 0.152 0.000 1.150 171 P CA 1.390 64.373 63.100 -0.196 0.000 0.814 171 P CB 0.086 31.769 31.700 -0.029 0.000 0.787 172 E N 0.905 121.215 120.200 0.184 0.000 2.153 172 E HA -0.153 4.197 4.350 0.000 0.000 0.194 172 E C 2.073 178.754 176.600 0.134 0.000 0.988 172 E CA 1.052 57.660 56.400 0.346 0.000 0.811 172 E CB -1.235 28.660 29.700 0.324 0.000 0.746 172 E HN 0.295 nan 8.360 nan 0.000 0.466 173 I N 0.979 121.575 120.570 0.043 0.000 2.202 173 I HA -0.238 3.932 4.170 0.000 0.000 0.242 173 I C 2.674 178.800 176.117 0.015 0.000 1.091 173 I CA 0.871 62.181 61.300 0.017 0.000 1.368 173 I CB -0.273 37.761 38.000 0.057 0.000 1.058 173 I HN 0.005 nan 8.210 nan 0.000 0.410 174 L N 0.104 121.331 121.223 0.007 0.000 2.191 174 L HA -0.179 4.161 4.340 0.000 0.000 0.212 174 L C 2.178 179.067 176.870 0.033 0.000 1.103 174 L CA 1.176 56.014 54.840 -0.003 0.000 0.769 174 L CB -0.362 41.663 42.059 -0.056 0.000 0.908 174 L HN 0.273 nan 8.230 nan 0.000 0.438 175 L N -0.669 120.603 121.223 0.081 0.000 2.591 175 L HA 0.188 4.528 4.340 0.000 0.000 0.228 175 L C 1.130 178.032 176.870 0.054 0.000 1.133 175 L CA 0.450 55.355 54.840 0.108 0.000 0.880 175 L CB -0.057 42.078 42.059 0.127 0.000 1.033 175 L HN 0.428 nan 8.230 nan 0.000 0.450 176 G N 0.256 109.070 108.800 0.023 0.000 2.167 176 G HA2 -0.249 3.711 3.960 0.000 0.000 0.194 176 G HA3 -0.249 3.711 3.960 0.000 0.000 0.194 176 G C 0.343 175.216 174.900 -0.045 0.000 1.027 176 G CA -0.194 44.895 45.100 -0.019 0.000 0.717 176 G HN 0.388 nan 8.290 nan 0.000 0.501 177 C N -0.870 118.413 119.300 -0.027 0.000 2.702 177 C HA 0.598 5.058 4.460 0.000 0.000 0.411 177 C C 1.946 176.846 174.990 -0.151 0.000 1.286 177 C CA 0.521 59.513 59.018 -0.044 0.000 1.979 177 C CB 0.989 28.742 27.740 0.023 0.000 2.728 177 C HN 0.614 nan 8.230 nan 0.000 0.652 178 K N 0.364 120.646 120.400 -0.195 0.000 2.186 178 K HA 0.130 4.450 4.320 0.000 0.000 0.202 178 K C -0.283 175.940 176.600 -0.627 0.000 1.052 178 K CA 0.799 56.834 56.287 -0.420 0.000 0.965 178 K CB 0.064 32.270 32.500 -0.489 0.000 0.746 178 K HN 0.810 nan 8.250 nan 0.000 0.457 179 Y N -0.922 119.302 120.300 -0.126 0.000 2.524 179 Y HA 0.294 4.844 4.550 0.001 0.000 0.344 179 Y C -0.523 175.261 175.900 -0.194 0.000 1.012 179 Y CA -1.370 56.648 58.100 -0.137 0.000 1.068 179 Y CB 0.896 39.340 38.460 -0.027 0.000 1.249 179 Y HN -0.145 nan 8.280 nan 0.000 0.468 180 Y N 0.733 121.137 120.300 0.173 0.000 2.314 180 Y HA 0.434 4.984 4.550 0.000 0.000 0.334 180 Y C 0.767 176.659 175.900 -0.015 0.000 1.266 180 Y CA -0.018 58.118 58.100 0.059 0.000 1.391 180 Y CB 1.002 39.475 38.460 0.022 0.000 1.306 180 Y HN 0.591 nan 8.280 nan 0.000 0.558 181 S N -1.933 113.818 115.700 0.085 0.000 2.661 181 S HA 0.234 4.704 4.470 0.000 0.000 0.285 181 S C 0.713 175.175 174.600 -0.230 0.000 1.138 181 S CA -0.245 57.874 58.200 -0.134 0.000 0.855 181 S CB 1.027 64.178 63.200 -0.082 0.000 1.136 181 S HN 0.765 nan 8.310 nan 0.000 0.484 182 T N -1.312 112.962 114.554 -0.466 0.000 2.869 182 T HA -0.139 4.211 4.350 0.000 0.000 0.270 182 T C 1.940 176.540 174.700 -0.167 0.000 1.082 182 T CA 1.503 63.257 62.100 -0.576 0.000 1.123 182 T CB -1.098 67.248 68.868 -0.871 0.000 0.856 182 T HN 1.098 nan 8.240 nan 0.000 0.499 183 A N 1.684 124.469 122.820 -0.058 0.000 2.076 183 A HA 0.068 4.388 4.320 0.000 0.000 0.220 183 A C 2.701 180.378 177.584 0.155 0.000 1.160 183 A CA 1.652 53.731 52.037 0.069 0.000 0.653 183 A CB -1.055 17.978 19.000 0.056 0.000 0.801 183 A HN 0.888 nan 8.150 nan 0.000 0.455 184 V N -2.326 117.665 119.914 0.128 0.000 2.515 184 V HA -0.170 3.951 4.120 0.000 0.000 0.250 184 V C 1.651 177.889 176.094 0.239 0.000 1.058 184 V CA 2.378 64.791 62.300 0.187 0.000 1.064 184 V CB -0.683 31.240 31.823 0.166 0.000 0.675 184 V HN 0.365 nan 8.190 nan 0.000 0.461 185 D N 0.535 121.058 120.400 0.205 0.000 2.162 185 D HA 0.012 4.652 4.640 0.000 0.000 0.203 185 D C 2.231 178.659 176.300 0.215 0.000 0.967 185 D CA 1.235 55.365 54.000 0.216 0.000 0.840 185 D CB -0.078 40.905 40.800 0.304 0.000 0.972 185 D HN 0.395 nan 8.370 nan 0.000 0.482 186 I N 0.622 121.336 120.570 0.240 0.000 2.208 186 I HA -0.236 3.935 4.170 0.000 0.000 0.245 186 I C 2.368 178.613 176.117 0.213 0.000 1.097 186 I CA 0.831 62.251 61.300 0.200 0.000 1.363 186 I CB -0.980 37.133 38.000 0.188 0.000 1.051 186 I HN 0.295 nan 8.210 nan 0.000 0.413 187 W N 2.267 123.636 121.300 0.115 0.000 2.355 187 W HA -0.223 4.437 4.660 0.001 0.000 0.309 187 W C 2.575 179.197 176.519 0.172 0.000 1.206 187 W CA 1.922 59.346 57.345 0.131 0.000 1.284 187 W CB -0.412 29.119 29.460 0.119 0.000 1.145 187 W HN 0.109 nan 8.180 nan 0.000 0.502 188 S N 1.372 117.308 115.700 0.393 0.000 2.370 188 S HA -0.244 4.226 4.470 0.000 0.000 0.226 188 S C 1.706 176.400 174.600 0.158 0.000 1.033 188 S CA 1.626 60.020 58.200 0.323 0.000 1.011 188 S CB -0.883 62.469 63.200 0.254 0.000 0.852 188 S HN 0.216 nan 8.310 nan 0.000 0.457 189 L N 1.997 123.277 121.223 0.096 0.000 2.109 189 L HA 0.134 4.474 4.340 0.000 0.000 0.207 189 L C 2.315 179.238 176.870 0.087 0.000 1.086 189 L CA 1.576 56.452 54.840 0.060 0.000 0.760 189 L CB -1.392 40.690 42.059 0.038 0.000 0.910 189 L HN 0.318 nan 8.230 nan 0.000 0.437 190 G N -1.296 107.526 108.800 0.037 0.000 2.440 190 G HA2 -0.285 3.676 3.960 0.000 0.000 0.218 190 G HA3 -0.285 3.676 3.960 0.000 0.000 0.218 190 G C 1.621 176.479 174.900 -0.069 0.000 1.154 190 G CA 1.077 46.177 45.100 -0.001 0.000 0.767 190 G HN 0.513 nan 8.290 nan 0.000 0.552 191 C N 0.305 119.536 119.300 -0.114 0.000 2.425 191 C HA 0.066 4.526 4.460 0.000 0.000 0.277 191 C C 2.826 177.870 174.990 0.091 0.000 1.280 191 C CA 0.423 59.404 59.018 -0.062 0.000 1.744 191 C CB -0.950 26.867 27.740 0.128 0.000 1.989 191 C HN 0.472 nan 8.230 nan 0.000 0.491 192 I N -0.045 120.633 120.570 0.180 0.000 2.353 192 I HA -0.154 4.017 4.170 0.000 0.000 0.248 192 I C 2.449 178.682 176.117 0.193 0.000 1.119 192 I CA 1.209 62.613 61.300 0.173 0.000 1.417 192 I CB -0.548 37.496 38.000 0.073 0.000 1.078 192 I HN 0.229 nan 8.210 nan 0.000 0.421 193 F N 2.429 122.382 119.950 0.005 0.000 2.069 193 F HA -0.268 4.259 4.527 0.000 0.000 0.298 193 F C 2.489 178.257 175.800 -0.052 0.000 1.113 193 F CA 1.484 59.484 58.000 -0.000 0.000 1.214 193 F CB -0.901 38.084 39.000 -0.024 0.000 0.978 193 F HN 0.036 nan 8.300 nan 0.000 0.474 194 A N -0.204 122.497 122.820 -0.198 0.000 1.933 194 A HA -0.241 4.079 4.320 0.000 0.000 0.218 194 A C 2.285 179.737 177.584 -0.221 0.000 1.175 194 A CA 1.741 53.550 52.037 -0.380 0.000 0.628 194 A CB -1.046 17.671 19.000 -0.471 0.000 0.814 194 A HN 0.588 nan 8.150 nan 0.000 0.444 195 E N -0.591 119.547 120.200 -0.103 0.000 2.077 195 E HA -0.189 4.162 4.350 0.000 0.000 0.193 195 E C 2.061 178.659 176.600 -0.003 0.000 0.989 195 E CA 1.350 57.721 56.400 -0.047 0.000 0.800 195 E CB -0.209 29.528 29.700 0.061 0.000 0.746 195 E HN 0.656 nan 8.360 nan 0.000 0.452 196 M N 0.026 119.666 119.600 0.066 0.000 2.108 196 M HA -0.182 4.299 4.480 0.000 0.000 0.261 196 M C 2.306 178.631 176.300 0.041 0.000 1.066 196 M CA 1.139 56.497 55.300 0.096 0.000 1.107 196 M CB -0.089 32.635 32.600 0.208 0.000 1.356 196 M HN 0.105 nan 8.290 nan 0.000 0.406 197 V N -0.008 119.903 119.914 -0.004 0.000 2.307 197 V HA -0.208 3.912 4.120 0.000 0.000 0.245 197 V C 2.451 178.491 176.094 -0.089 0.000 1.045 197 V CA 2.301 64.568 62.300 -0.055 0.000 1.024 197 V CB -1.003 30.720 31.823 -0.168 0.000 0.651 197 V HN 0.642 nan 8.190 nan 0.000 0.449 198 T N -3.432 111.046 114.554 -0.126 0.000 3.060 198 T HA 0.124 4.474 4.350 0.000 0.000 0.249 198 T C 1.051 175.686 174.700 -0.109 0.000 1.079 198 T CA 0.154 62.172 62.100 -0.138 0.000 1.013 198 T CB -0.003 68.748 68.868 -0.194 0.000 0.975 198 T HN 0.483 nan 8.240 nan 0.000 0.518 199 R N 0.311 120.761 120.500 -0.083 0.000 3.963 199 R HA -0.163 4.177 4.340 0.000 0.000 0.394 199 R C -0.190 176.070 176.300 -0.067 0.000 1.131 199 R CA 1.254 57.314 56.100 -0.066 0.000 1.059 199 R CB -2.072 28.187 30.300 -0.068 0.000 1.614 199 R HN 0.783 nan 8.270 nan 0.000 0.546 200 R N -1.437 119.006 120.500 -0.094 0.000 2.734 200 R HA 0.755 5.095 4.340 0.000 0.000 0.271 200 R C -0.982 175.220 176.300 -0.164 0.000 1.021 200 R CA -0.439 55.596 56.100 -0.108 0.000 0.893 200 R CB 1.048 31.268 30.300 -0.134 0.000 1.244 200 R HN 0.064 nan 8.270 nan 0.000 0.464 201 A N 1.975 124.673 122.820 -0.203 0.000 2.511 201 A HA 0.150 4.470 4.320 0.000 0.000 0.242 201 A C 0.819 178.129 177.584 -0.457 0.000 1.069 201 A CA -0.538 51.309 52.037 -0.317 0.000 0.763 201 A CB 0.055 18.715 19.000 -0.566 0.000 1.001 201 A HN 0.829 nan 8.150 nan 0.000 0.498 202 L N 1.105 122.020 121.223 -0.514 0.000 2.027 202 L HA 0.043 4.383 4.340 0.000 0.000 0.206 202 L C -0.122 176.248 176.870 -0.834 0.000 1.074 202 L CA 1.284 55.657 54.840 -0.778 0.000 0.745 202 L CB -0.091 41.333 42.059 -1.058 0.000 0.898 202 L HN 0.735 nan 8.230 nan 0.000 0.433 203 F N 0.315 120.023 119.950 -0.403 0.000 2.564 203 F HA 0.332 4.859 4.527 0.000 0.000 0.361 203 F C -2.155 173.230 175.800 -0.691 0.000 1.161 203 F CA -2.820 54.946 58.000 -0.390 0.000 1.198 203 F CB 0.319 39.211 39.000 -0.180 0.000 1.424 203 F HN -0.072 nan 8.300 nan 0.000 0.517 204 P HA 0.172 nan 4.420 nan 0.000 0.225 204 P C 0.643 177.633 177.300 -0.516 0.000 1.813 204 P CA 0.148 62.364 63.100 -1.473 0.000 1.013 204 P CB 0.395 31.335 31.700 -1.267 0.000 1.961 205 G N 1.288 109.973 108.800 -0.191 0.000 2.544 205 G HA2 0.054 4.014 3.960 0.000 0.000 0.242 205 G HA3 0.054 4.014 3.960 0.000 0.000 0.242 205 G C 0.361 175.401 174.900 0.234 0.000 1.247 205 G CA -0.320 44.813 45.100 0.055 0.000 0.840 205 G HN 0.222 nan 8.290 nan 0.000 0.578 206 D N -0.882 119.589 120.400 0.118 0.000 2.369 206 D HA 0.128 4.768 4.640 0.000 0.000 0.211 206 D C 1.104 177.441 176.300 0.062 0.000 1.077 206 D CA 0.791 54.860 54.000 0.116 0.000 0.842 206 D CB 0.618 41.464 40.800 0.076 0.000 0.947 206 D HN 0.474 nan 8.370 nan 0.000 0.509 207 S N -1.198 114.521 115.700 0.031 0.000 2.703 207 S HA 0.230 4.701 4.470 0.000 0.000 0.273 207 S C 0.562 175.138 174.600 -0.040 0.000 1.178 207 S CA -0.751 57.446 58.200 -0.005 0.000 0.838 207 S CB 1.793 64.977 63.200 -0.027 0.000 1.178 207 S HN -0.176 nan 8.310 nan 0.000 0.494 208 E N -0.209 119.955 120.200 -0.060 0.000 2.072 208 E HA -0.045 4.306 4.350 0.000 0.000 0.191 208 E C 1.664 178.137 176.600 -0.211 0.000 0.985 208 E CA 1.221 57.565 56.400 -0.094 0.000 0.801 208 E CB -0.242 29.422 29.700 -0.059 0.000 0.750 208 E HN 0.512 nan 8.360 nan 0.000 0.452 209 I N 1.687 122.096 120.570 -0.269 0.000 2.286 209 I HA -0.209 3.961 4.170 0.000 0.000 0.245 209 I C 1.865 177.592 176.117 -0.650 0.000 1.104 209 I CA 1.481 62.459 61.300 -0.536 0.000 1.397 209 I CB -0.047 37.658 38.000 -0.491 0.000 1.072 209 I HN -0.047 nan 8.210 nan 0.000 0.417 210 D N -0.661 119.540 120.400 -0.330 0.000 2.178 210 D HA -0.260 4.380 4.640 0.000 0.000 0.201 210 D C 2.119 178.314 176.300 -0.176 0.000 0.980 210 D CA 1.042 54.930 54.000 -0.188 0.000 0.842 210 D CB -0.006 40.752 40.800 -0.070 0.000 0.948 210 D HN 0.364 nan 8.370 nan 0.000 0.472 211 Q N 0.029 119.721 119.800 -0.180 0.000 2.016 211 Q HA -0.047 4.294 4.340 0.000 0.000 0.200 211 Q C 2.206 178.037 176.000 -0.282 0.000 0.978 211 Q CA 1.204 56.915 55.803 -0.153 0.000 0.833 211 Q CB -0.531 28.166 28.738 -0.068 0.000 0.895 211 Q HN 0.386 nan 8.270 nan 0.000 0.427 212 L N -0.520 120.459 121.223 -0.406 0.000 2.013 212 L HA -0.202 4.139 4.340 0.000 0.000 0.212 212 L C 2.081 178.507 176.870 -0.740 0.000 1.073 212 L CA 1.221 55.668 54.840 -0.655 0.000 0.753 212 L CB -0.400 41.153 42.059 -0.843 0.000 0.890 212 L HN 0.313 nan 8.230 nan 0.000 0.432 213 F N -0.042 119.518 119.950 -0.651 0.000 2.259 213 F HA -0.093 4.435 4.527 0.001 0.000 0.298 213 F C 2.669 178.176 175.800 -0.488 0.000 1.088 213 F CA 0.889 58.582 58.000 -0.512 0.000 1.358 213 F CB -0.831 38.034 39.000 -0.225 0.000 1.040 213 F HN 0.034 nan 8.300 nan 0.000 0.505 214 R N 0.026 120.412 120.500 -0.190 0.000 2.115 214 R HA -0.096 4.244 4.340 0.000 0.000 0.230 214 R C 2.232 178.424 176.300 -0.180 0.000 1.111 214 R CA 1.134 57.133 56.100 -0.168 0.000 0.976 214 R CB -0.363 29.891 30.300 -0.076 0.000 0.870 214 R HN 0.262 nan 8.270 nan 0.000 0.445 215 I N 0.007 120.322 120.570 -0.426 0.000 2.202 215 I HA -0.262 3.909 4.170 0.000 0.000 0.242 215 I C 1.741 177.928 176.117 0.116 0.000 1.091 215 I CA 1.102 62.052 61.300 -0.584 0.000 1.368 215 I CB -0.273 37.433 38.000 -0.490 0.000 1.058 215 I HN 0.041 nan 8.210 nan 0.000 0.410 216 F N 1.424 121.381 119.950 0.012 0.000 2.171 216 F HA -0.148 4.380 4.527 0.001 0.000 0.300 216 F C 2.651 178.477 175.800 0.043 0.000 1.090 216 F CA 1.208 59.309 58.000 0.169 0.000 1.293 216 F CB -1.165 38.010 39.000 0.292 0.000 1.013 216 F HN 0.028 nan 8.300 nan 0.000 0.486 217 R N -0.870 119.519 120.500 -0.184 0.000 2.193 217 R HA -0.088 4.252 4.340 0.000 0.000 0.229 217 R C 1.875 178.131 176.300 -0.074 0.000 1.110 217 R CA 1.652 57.489 56.100 -0.438 0.000 0.988 217 R CB -0.504 29.355 30.300 -0.733 0.000 0.871 217 R HN 0.236 nan 8.270 nan 0.000 0.458 218 T N 0.227 114.824 114.554 0.073 0.000 3.021 218 T HA 0.156 4.507 4.350 0.000 0.000 0.245 218 T C 1.595 176.406 174.700 0.185 0.000 1.028 218 T CA 0.437 62.607 62.100 0.116 0.000 1.139 218 T CB 0.299 69.299 68.868 0.220 0.000 0.884 218 T HN 0.077 nan 8.240 nan 0.000 0.457 219 L N 0.511 121.894 121.223 0.266 0.000 2.616 219 L HA 0.396 4.736 4.340 0.000 0.000 0.229 219 L C 1.069 178.160 176.870 0.368 0.000 1.110 219 L CA -0.201 54.815 54.840 0.294 0.000 0.884 219 L CB -0.177 41.972 42.059 0.151 0.000 1.115 219 L HN 0.419 nan 8.230 nan 0.000 0.481 220 G N 0.509 109.522 108.800 0.355 0.000 2.777 220 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 220 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 220 G C -0.230 174.801 174.900 0.219 0.000 1.177 220 G CA -0.803 44.478 45.100 0.302 0.000 0.775 220 G HN -0.050 nan 8.290 nan 0.000 0.613 221 T N 5.199 119.789 114.554 0.061 0.000 2.817 221 T HA 0.445 4.796 4.350 0.000 0.000 0.295 221 T C -1.132 173.336 174.700 -0.387 0.000 0.958 221 T CA 0.286 62.162 62.100 -0.373 0.000 1.157 221 T CB 0.998 69.753 68.868 -0.188 0.000 0.898 221 T HN 0.651 nan 8.240 nan 0.000 0.536 222 P HA 0.350 nan 4.420 nan 0.000 0.274 222 P C -0.957 176.204 177.300 -0.232 0.000 1.237 222 P CA -0.420 62.385 63.100 -0.493 0.000 0.793 222 P CB 0.813 32.081 31.700 -0.719 0.000 0.977 223 D N -1.119 119.201 120.400 -0.134 0.000 2.664 223 D HA 0.162 4.802 4.640 0.000 0.000 0.292 223 D C 0.790 177.036 176.300 -0.089 0.000 1.214 223 D CA -0.630 53.301 54.000 -0.116 0.000 0.932 223 D CB 0.127 40.889 40.800 -0.064 0.000 1.420 223 D HN 0.084 nan 8.370 nan 0.000 0.471 224 E N -0.291 119.845 120.200 -0.107 0.000 2.160 224 E HA -0.094 4.256 4.350 0.000 0.000 0.195 224 E C 1.992 178.596 176.600 0.007 0.000 0.991 224 E CA 0.775 57.133 56.400 -0.070 0.000 0.810 224 E CB -0.198 29.453 29.700 -0.082 0.000 0.742 224 E HN 0.369 nan 8.360 nan 0.000 0.466 225 V N 0.741 120.661 119.914 0.011 0.000 2.261 225 V HA -0.204 3.916 4.120 0.000 0.000 0.246 225 V C 2.489 178.628 176.094 0.076 0.000 1.047 225 V CA 1.400 63.723 62.300 0.038 0.000 1.015 225 V CB -0.385 31.454 31.823 0.026 0.000 0.642 225 V HN 0.076 nan 8.190 nan 0.000 0.446 226 V N -2.194 117.768 119.914 0.081 0.000 2.591 226 V HA -0.067 4.054 4.120 0.000 0.000 0.249 226 V C 0.731 176.958 176.094 0.222 0.000 1.053 226 V CA 1.002 63.374 62.300 0.120 0.000 1.068 226 V CB -0.082 31.799 31.823 0.096 0.000 0.689 226 V HN 0.734 nan 8.190 nan 0.000 0.462 227 W N 2.057 123.343 121.300 -0.024 0.000 2.258 227 W HA 0.451 5.111 4.660 0.000 0.000 0.287 227 W C -3.251 173.246 176.519 -0.038 0.000 1.024 227 W CA -3.456 53.884 57.345 -0.007 0.000 1.377 227 W CB 0.647 30.072 29.460 -0.059 0.000 1.351 227 W HN 0.067 nan 8.180 nan 0.000 0.334 228 P HA 0.246 nan 4.420 nan 0.000 0.264 228 P C 0.900 178.220 177.300 0.033 0.000 1.193 228 P CA 2.353 65.516 63.100 0.105 0.000 0.763 228 P CB 0.822 32.592 31.700 0.117 0.000 0.810 229 G N 1.838 110.564 108.800 -0.124 0.000 2.234 229 G HA2 -0.307 3.653 3.960 0.000 0.000 0.235 229 G HA3 -0.307 3.653 3.960 0.000 0.000 0.235 229 G C 0.999 175.636 174.900 -0.439 0.000 0.997 229 G CA 0.142 45.120 45.100 -0.204 0.000 0.623 229 G HN 0.507 nan 8.290 nan 0.000 0.514 230 V N 2.042 121.542 119.914 -0.689 0.000 2.407 230 V HA -0.090 4.030 4.120 0.000 0.000 0.248 230 V C 2.943 178.495 176.094 -0.904 0.000 1.055 230 V CA 3.812 65.496 62.300 -1.026 0.000 1.049 230 V CB -0.515 30.619 31.823 -1.147 0.000 0.662 230 V HN 1.041 nan 8.190 nan 0.000 0.455 231 T N -2.061 111.966 114.554 -0.879 0.000 3.085 231 T HA -0.027 4.324 4.350 0.000 0.000 0.263 231 T C 1.339 175.733 174.700 -0.510 0.000 1.127 231 T CA 0.996 62.399 62.100 -1.161 0.000 1.103 231 T CB -0.291 68.143 68.868 -0.723 0.000 0.921 231 T HN 0.690 nan 8.240 nan 0.000 0.510 232 S N 0.007 115.501 115.700 -0.342 0.000 2.602 232 S HA 0.453 4.923 4.470 0.000 0.000 0.240 232 S C 0.336 174.857 174.600 -0.133 0.000 0.992 232 S CA -0.846 57.252 58.200 -0.170 0.000 0.971 232 S CB -0.540 62.582 63.200 -0.131 0.000 0.855 232 S HN 0.382 nan 8.310 nan 0.000 0.481 233 M N 1.995 121.494 119.600 -0.168 0.000 2.242 233 M HA 0.281 4.761 4.480 0.000 0.000 0.344 233 M C -1.665 174.626 176.300 -0.014 0.000 1.140 233 M CA -2.043 53.194 55.300 -0.104 0.000 1.160 233 M CB 0.520 33.021 32.600 -0.166 0.000 1.491 233 M HN -0.055 nan 8.290 nan 0.000 0.459 234 P HA -0.194 nan 4.420 nan 0.000 0.216 234 P C 0.128 177.438 177.300 0.015 0.000 1.154 234 P CA 1.473 64.567 63.100 -0.010 0.000 0.865 234 P CB 0.167 31.851 31.700 -0.027 0.000 0.789 235 D N -3.510 116.921 120.400 0.051 0.000 2.402 235 D HA 0.037 4.678 4.640 0.000 0.000 0.216 235 D C 0.152 176.540 176.300 0.147 0.000 1.128 235 D CA -0.280 53.765 54.000 0.076 0.000 0.833 235 D CB -0.282 40.563 40.800 0.076 0.000 0.971 235 D HN 0.228 nan 8.370 nan 0.000 0.503 236 Y N 2.153 122.457 120.300 0.007 0.000 2.425 236 Y HA 0.154 4.705 4.550 0.001 0.000 0.331 236 Y C -0.057 175.599 175.900 -0.407 0.000 1.157 236 Y CA 0.104 58.167 58.100 -0.062 0.000 1.372 236 Y CB 0.520 38.930 38.460 -0.084 0.000 1.253 236 Y HN -0.370 nan 8.280 nan 0.000 0.536 237 K N 7.927 127.154 120.400 -1.955 0.000 2.397 237 K HA 0.254 4.575 4.320 0.000 0.000 0.253 237 K C -2.114 173.540 176.600 -1.576 0.000 0.932 237 K CA -1.963 53.459 56.287 -1.443 0.000 0.795 237 K CB 2.073 33.972 32.500 -1.003 0.000 1.159 237 K HN 0.391 nan 8.250 nan 0.000 0.424 238 P HA -0.165 nan 4.420 nan 0.000 0.225 238 P C 0.735 177.861 177.300 -0.291 0.000 1.148 238 P CA 1.128 64.007 63.100 -0.368 0.000 0.779 238 P CB 0.212 31.827 31.700 -0.141 0.000 0.780 239 S N -2.088 113.425 115.700 -0.312 0.000 2.603 239 S HA 0.028 4.498 4.470 0.000 0.000 0.220 239 S C 0.645 175.239 174.600 -0.009 0.000 0.967 239 S CA -0.522 57.596 58.200 -0.137 0.000 0.920 239 S CB -1.092 62.056 63.200 -0.086 0.000 0.773 239 S HN -0.190 nan 8.310 nan 0.000 0.529 240 F N 3.854 123.739 119.950 -0.109 0.000 2.604 240 F HA 0.275 4.802 4.527 -0.000 0.000 0.393 240 F C -1.915 173.733 175.800 -0.252 0.000 1.043 240 F CA -2.504 55.462 58.000 -0.057 0.000 1.227 240 F CB -0.874 38.170 39.000 0.073 0.000 1.016 240 F HN 0.101 nan 8.300 nan 0.000 0.556 241 P HA 0.043 nan 4.420 nan 0.000 0.269 241 P C -0.830 176.078 177.300 -0.653 0.000 1.217 241 P CA -0.162 62.514 63.100 -0.707 0.000 0.783 241 P CB 0.534 31.380 31.700 -1.423 0.000 0.898 242 K N 1.479 121.516 120.400 -0.605 0.000 2.334 242 K HA 0.318 4.638 4.320 0.000 0.000 0.265 242 K C -0.942 175.440 176.600 -0.363 0.000 1.039 242 K CA -0.032 56.050 56.287 -0.341 0.000 0.920 242 K CB 0.402 32.791 32.500 -0.185 0.000 1.160 242 K HN 0.421 nan 8.250 nan 0.000 0.451 243 W N 1.747 123.039 121.300 -0.013 0.000 2.578 243 W HA 0.574 5.234 4.660 -0.000 0.000 0.346 243 W C 0.218 176.754 176.519 0.029 0.000 1.075 243 W CA -1.396 55.957 57.345 0.014 0.000 1.233 243 W CB 1.506 30.991 29.460 0.043 0.000 1.358 243 W HN 0.473 nan 8.180 nan 0.000 0.574 244 A N 2.748 125.730 122.820 0.271 0.000 2.388 244 A HA 0.361 4.682 4.320 0.000 0.000 0.257 244 A C 0.343 178.041 177.584 0.189 0.000 1.095 244 A CA -0.490 51.653 52.037 0.177 0.000 0.791 244 A CB 0.258 19.335 19.000 0.129 0.000 1.029 244 A HN 0.678 nan 8.150 nan 0.000 0.489 245 R N 1.642 122.241 120.500 0.165 0.000 2.522 245 R HA 0.056 4.396 4.340 0.000 0.000 0.284 245 R C -0.211 176.178 176.300 0.149 0.000 1.032 245 R CA 0.150 56.355 56.100 0.175 0.000 1.049 245 R CB 0.290 30.686 30.300 0.161 0.000 0.956 245 R HN 0.780 nan 8.270 nan 0.000 0.422 246 Q N 2.304 122.195 119.800 0.153 0.000 2.299 246 Q HA 0.021 4.361 4.340 0.000 0.000 0.246 246 Q C -0.686 175.415 176.000 0.168 0.000 0.935 246 Q CA -0.312 55.559 55.803 0.112 0.000 0.887 246 Q CB 1.208 29.972 28.738 0.044 0.000 1.223 246 Q HN 0.572 nan 8.270 nan 0.000 0.439 247 D N 0.599 121.071 120.400 0.119 0.000 2.417 247 D HA -0.027 4.613 4.640 0.000 0.000 0.250 247 D C 0.145 176.553 176.300 0.181 0.000 1.166 247 D CA 0.053 54.139 54.000 0.142 0.000 0.881 247 D CB 0.332 41.176 40.800 0.074 0.000 1.164 247 D HN 0.295 nan 8.370 nan 0.000 0.467 248 F N 1.674 121.592 119.950 -0.053 0.000 2.451 248 F HA -0.104 4.423 4.527 0.001 0.000 0.299 248 F C 2.614 178.357 175.800 -0.095 0.000 1.101 248 F CA 0.938 58.885 58.000 -0.089 0.000 1.436 248 F CB -0.602 38.337 39.000 -0.103 0.000 1.074 248 F HN 0.461 nan 8.300 nan 0.000 0.553 249 S N -0.663 115.089 115.700 0.086 0.000 2.474 249 S HA -0.137 4.333 4.470 0.000 0.000 0.235 249 S C 1.841 176.420 174.600 -0.034 0.000 0.997 249 S CA 0.803 59.011 58.200 0.013 0.000 0.949 249 S CB -0.295 62.916 63.200 0.017 0.000 0.766 249 S HN 0.415 nan 8.310 nan 0.000 0.517 250 K N 0.346 120.721 120.400 -0.042 0.000 2.242 250 K HA 0.201 4.521 4.320 0.000 0.000 0.200 250 K C 1.944 178.457 176.600 -0.146 0.000 1.050 250 K CA 0.806 57.047 56.287 -0.076 0.000 0.981 250 K CB -0.077 32.393 32.500 -0.051 0.000 0.795 250 K HN 0.245 nan 8.250 nan 0.000 0.477 251 V N 1.402 121.183 119.914 -0.222 0.000 2.323 251 V HA -0.106 4.014 4.120 0.000 0.000 0.244 251 V C 1.240 177.122 176.094 -0.354 0.000 1.041 251 V CA 1.154 63.236 62.300 -0.363 0.000 1.025 251 V CB 0.061 31.492 31.823 -0.652 0.000 0.656 251 V HN 0.131 nan 8.190 nan 0.000 0.451 252 V N -3.052 116.669 119.914 -0.321 0.000 2.320 252 V HA 0.413 4.533 4.120 0.000 0.000 0.257 252 V C -1.934 174.057 176.094 -0.171 0.000 0.996 252 V CA -1.513 60.620 62.300 -0.278 0.000 0.928 252 V CB 0.361 31.963 31.823 -0.368 0.000 1.169 252 V HN 0.214 nan 8.190 nan 0.000 0.475 253 P HA -0.066 nan 4.420 nan 0.000 0.216 253 P C -1.226 176.036 177.300 -0.062 0.000 1.157 253 P CA 2.028 65.078 63.100 -0.083 0.000 0.880 253 P CB -0.908 30.746 31.700 -0.076 0.000 0.791 254 P HA -0.036 nan 4.420 nan 0.000 0.225 254 P C 0.257 177.550 177.300 -0.013 0.000 1.148 254 P CA 0.657 63.736 63.100 -0.035 0.000 0.779 254 P CB -0.100 31.579 31.700 -0.036 0.000 0.780 255 L N 1.215 122.414 121.223 -0.040 0.000 2.350 255 L HA 0.228 4.569 4.340 0.000 0.000 0.275 255 L C 0.523 177.399 176.870 0.011 0.000 1.099 255 L CA -0.737 54.094 54.840 -0.016 0.000 0.808 255 L CB 0.283 42.261 42.059 -0.135 0.000 1.149 255 L HN -0.078 nan 8.230 nan 0.000 0.442 256 D N 2.098 122.542 120.400 0.073 0.000 2.447 256 D HA 0.033 4.673 4.640 0.000 0.000 0.265 256 D C 0.659 176.993 176.300 0.055 0.000 1.250 256 D CA -0.157 53.886 54.000 0.073 0.000 1.046 256 D CB 0.483 41.350 40.800 0.112 0.000 1.095 256 D HN 0.502 nan 8.370 nan 0.000 0.555 257 E N -0.384 119.851 120.200 0.059 0.000 2.085 257 E HA -0.147 4.204 4.350 0.000 0.000 0.194 257 E C 1.458 178.097 176.600 0.065 0.000 0.994 257 E CA 1.494 57.922 56.400 0.047 0.000 0.801 257 E CB -0.172 29.553 29.700 0.043 0.000 0.743 257 E HN 0.421 nan 8.360 nan 0.000 0.453 258 D N -0.204 120.272 120.400 0.127 0.000 2.117 258 D HA -0.083 4.557 4.640 0.000 0.000 0.197 258 D C 2.049 178.351 176.300 0.004 0.000 0.987 258 D CA 1.467 55.600 54.000 0.221 0.000 0.829 258 D CB -0.556 40.450 40.800 0.344 0.000 0.961 258 D HN 0.323 nan 8.370 nan 0.000 0.460 259 G N 0.800 109.489 108.800 -0.185 0.000 2.418 259 G HA2 -0.256 3.705 3.960 0.000 0.000 0.217 259 G HA3 -0.256 3.705 3.960 0.000 0.000 0.217 259 G C 1.731 176.437 174.900 -0.323 0.000 1.158 259 G CA 0.257 44.953 45.100 -0.674 0.000 0.771 259 G HN 0.215 nan 8.290 nan 0.000 0.545 260 R N 0.308 120.724 120.500 -0.140 0.000 2.096 260 R HA -0.044 4.296 4.340 0.000 0.000 0.235 260 R C 2.898 179.146 176.300 -0.086 0.000 1.127 260 R CA 1.354 57.435 56.100 -0.032 0.000 0.968 260 R CB -0.453 29.866 30.300 0.031 0.000 0.861 260 R HN 0.427 nan 8.270 nan 0.000 0.440 261 S N 1.010 116.663 115.700 -0.080 0.000 2.368 261 S HA -0.121 4.349 4.470 0.000 0.000 0.224 261 S C 1.922 176.457 174.600 -0.107 0.000 1.029 261 S CA 0.941 59.115 58.200 -0.043 0.000 0.988 261 S CB -0.106 63.175 63.200 0.134 0.000 0.838 261 S HN 0.227 nan 8.310 nan 0.000 0.462 262 L N 1.320 122.338 121.223 -0.341 0.000 2.005 262 L HA 0.113 4.453 4.340 0.000 0.000 0.207 262 L C 2.203 178.999 176.870 -0.124 0.000 1.072 262 L CA 1.710 56.269 54.840 -0.467 0.000 0.744 262 L CB -1.052 40.546 42.059 -0.768 0.000 0.895 262 L HN 0.421 nan 8.230 nan 0.000 0.433 263 L N -0.206 121.000 121.223 -0.029 0.000 1.997 263 L HA -0.266 4.074 4.340 0.000 0.000 0.216 263 L C 2.807 179.725 176.870 0.079 0.000 1.074 263 L CA 2.440 57.322 54.840 0.070 0.000 0.763 263 L CB -1.143 40.912 42.059 -0.006 0.000 0.890 263 L HN 0.650 nan 8.230 nan 0.000 0.434 264 S N -1.785 113.891 115.700 -0.040 0.000 2.419 264 S HA -0.243 4.227 4.470 0.000 0.000 0.233 264 S C 1.830 176.408 174.600 -0.037 0.000 1.016 264 S CA 1.266 59.330 58.200 -0.225 0.000 0.974 264 S CB -0.629 62.166 63.200 -0.676 0.000 0.786 264 S HN 0.695 nan 8.310 nan 0.000 0.492 265 Q N 0.311 120.109 119.800 -0.003 0.000 2.245 265 Q HA 0.202 4.543 4.340 0.000 0.000 0.201 265 Q C 2.144 178.193 176.000 0.082 0.000 0.955 265 Q CA 1.090 56.931 55.803 0.063 0.000 0.870 265 Q CB -0.302 28.462 28.738 0.044 0.000 0.945 265 Q HN 0.632 nan 8.270 nan 0.000 0.461 266 M N -0.084 119.551 119.600 0.058 0.000 2.349 266 M HA -0.047 4.433 4.480 0.000 0.000 0.266 266 M C 1.120 177.443 176.300 0.038 0.000 1.076 266 M CA 1.052 56.392 55.300 0.066 0.000 1.126 266 M CB 0.277 32.913 32.600 0.059 0.000 1.392 266 M HN 0.119 nan 8.290 nan 0.000 0.440 267 L N -1.088 120.125 121.223 -0.017 0.000 2.791 267 L HA 0.180 4.520 4.340 0.000 0.000 0.239 267 L C 0.178 177.110 176.870 0.103 0.000 1.203 267 L CA -0.478 54.280 54.840 -0.136 0.000 1.002 267 L CB -0.736 41.157 42.059 -0.276 0.000 1.295 267 L HN 0.154 nan 8.230 nan 0.000 0.504 268 H N -1.148 117.957 119.070 0.059 0.000 2.928 268 H HA -0.065 4.491 4.556 0.000 0.000 0.338 268 H C 0.709 176.053 175.328 0.027 0.000 1.047 268 H CA 0.698 56.764 56.048 0.029 0.000 1.435 268 H CB 0.627 30.399 29.762 0.017 0.000 1.428 268 H HN 0.032 nan 8.280 nan 0.000 0.590 269 Y N 1.108 121.298 120.300 -0.183 0.000 2.200 269 Y HA -0.156 4.394 4.550 0.000 0.000 0.290 269 Y C 1.248 176.526 175.900 -1.036 0.000 1.137 269 Y CA 1.635 59.468 58.100 -0.445 0.000 1.163 269 Y CB 0.010 38.279 38.460 -0.318 0.000 0.988 269 Y HN 0.647 nan 8.280 nan 0.000 0.518 270 D N 0.321 120.410 120.400 -0.518 0.000 2.325 270 D HA 0.067 4.707 4.640 0.000 0.000 0.251 270 D C -2.033 174.141 176.300 -0.211 0.000 1.196 270 D CA -2.193 51.419 54.000 -0.646 0.000 0.866 270 D CB 1.419 42.138 40.800 -0.135 0.000 1.101 270 D HN 0.020 nan 8.370 nan 0.000 0.476 271 P HA -0.103 nan 4.420 nan 0.000 0.219 271 P C 0.826 178.125 177.300 -0.001 0.000 1.146 271 P CA 0.759 63.837 63.100 -0.038 0.000 0.808 271 P CB 0.329 32.040 31.700 0.018 0.000 0.779 272 N N -0.701 118.006 118.700 0.012 0.000 2.396 272 N HA -0.077 4.663 4.740 0.000 0.000 0.180 272 N C 1.268 176.766 175.510 -0.020 0.000 1.028 272 N CA 0.980 54.039 53.050 0.015 0.000 0.893 272 N CB -0.159 38.355 38.487 0.045 0.000 0.967 272 N HN 0.232 nan 8.380 nan 0.000 0.440 273 K N 0.383 120.747 120.400 -0.060 0.000 2.360 273 K HA 0.110 4.430 4.320 0.000 0.000 0.196 273 K C 0.610 177.044 176.600 -0.276 0.000 1.049 273 K CA -0.242 55.922 56.287 -0.205 0.000 1.049 273 K CB 0.891 33.176 32.500 -0.358 0.000 0.881 273 K HN 0.090 nan 8.250 nan 0.000 0.542 274 R N 1.852 122.293 120.500 -0.098 0.000 2.585 274 R HA 0.082 4.422 4.340 0.000 0.000 0.275 274 R C 0.121 176.425 176.300 0.007 0.000 1.018 274 R CA 0.001 56.106 56.100 0.009 0.000 1.072 274 R CB 0.204 30.570 30.300 0.111 0.000 0.953 274 R HN 0.060 nan 8.270 nan 0.000 0.419 275 I N 3.102 123.691 120.570 0.031 0.000 2.754 275 I HA -0.038 4.132 4.170 0.000 0.000 0.285 275 I C 0.332 176.498 176.117 0.082 0.000 1.166 275 I CA 0.361 61.691 61.300 0.051 0.000 1.417 275 I CB 0.880 38.926 38.000 0.077 0.000 1.382 275 I HN 0.820 nan 8.210 nan 0.000 0.588 276 S N 5.613 121.364 115.700 0.086 0.000 2.632 276 S HA 0.429 4.899 4.470 0.000 0.000 0.267 276 S C 1.001 175.676 174.600 0.125 0.000 1.276 276 S CA -0.181 58.085 58.200 0.111 0.000 0.998 276 S CB 1.642 64.901 63.200 0.099 0.000 0.953 276 S HN 0.799 nan 8.310 nan 0.000 0.547 277 A N 1.261 124.169 122.820 0.147 0.000 1.902 277 A HA -0.080 4.240 4.320 0.000 0.000 0.217 277 A C 2.173 179.796 177.584 0.065 0.000 1.181 277 A CA 1.754 53.846 52.037 0.091 0.000 0.623 277 A CB -0.945 18.083 19.000 0.047 0.000 0.818 277 A HN 0.939 nan 8.150 nan 0.000 0.443 278 K N -0.413 120.034 120.400 0.079 0.000 2.026 278 K HA -0.099 4.222 4.320 0.000 0.000 0.208 278 K C 2.182 178.836 176.600 0.089 0.000 1.048 278 K CA 1.234 57.561 56.287 0.066 0.000 0.929 278 K CB -0.315 32.228 32.500 0.073 0.000 0.713 278 K HN 0.380 nan 8.250 nan 0.000 0.439 279 A N 0.982 123.864 122.820 0.104 0.000 1.898 279 A HA -0.077 4.243 4.320 0.000 0.000 0.216 279 A C 2.311 180.005 177.584 0.183 0.000 1.181 279 A CA 1.765 53.877 52.037 0.124 0.000 0.620 279 A CB -0.805 18.259 19.000 0.106 0.000 0.819 279 A HN 0.465 nan 8.150 nan 0.000 0.442 280 A N -0.214 122.720 122.820 0.190 0.000 1.978 280 A HA -0.095 4.225 4.320 0.000 0.000 0.220 280 A C 2.092 179.914 177.584 0.397 0.000 1.170 280 A CA 1.542 53.748 52.037 0.281 0.000 0.636 280 A CB -0.635 18.496 19.000 0.218 0.000 0.810 280 A HN 0.494 nan 8.150 nan 0.000 0.448 281 L N -1.127 120.225 121.223 0.216 0.000 2.191 281 L HA -0.153 4.187 4.340 0.000 0.000 0.212 281 L C 2.766 179.844 176.870 0.347 0.000 1.103 281 L CA 0.836 55.783 54.840 0.178 0.000 0.769 281 L CB -0.323 41.730 42.059 -0.009 0.000 0.908 281 L HN 0.438 nan 8.230 nan 0.000 0.438 282 A N -2.229 120.765 122.820 0.291 0.000 2.208 282 A HA -0.078 4.242 4.320 0.000 0.000 0.209 282 A C 1.004 178.759 177.584 0.285 0.000 1.161 282 A CA -0.027 52.160 52.037 0.250 0.000 0.782 282 A CB -0.606 18.488 19.000 0.156 0.000 0.816 282 A HN 0.303 nan 8.150 nan 0.000 0.477 283 H N 1.105 120.363 119.070 0.314 0.000 2.928 283 H HA 0.053 4.610 4.556 0.001 0.000 0.338 283 H C -1.465 173.983 175.328 0.199 0.000 1.047 283 H CA -0.898 55.292 56.048 0.238 0.000 1.435 283 H CB 1.153 31.052 29.762 0.228 0.000 1.428 283 H HN 0.103 nan 8.280 nan 0.000 0.590 284 P HA -0.198 nan 4.420 nan 0.000 0.222 284 P C 1.465 178.840 177.300 0.124 0.000 1.142 284 P CA 0.795 63.906 63.100 0.018 0.000 0.788 284 P CB -0.235 31.412 31.700 -0.088 0.000 0.767 285 F N 0.327 120.333 119.950 0.093 0.000 2.250 285 F HA -0.120 4.407 4.527 0.001 0.000 0.301 285 F C 1.347 176.923 175.800 -0.373 0.000 1.077 285 F CA 1.201 59.083 58.000 -0.196 0.000 1.348 285 F CB -0.627 38.121 39.000 -0.419 0.000 1.040 285 F HN -0.241 nan 8.300 nan 0.000 0.509 286 F N -0.232 119.717 119.950 -0.000 0.000 2.660 286 F HA 0.163 4.690 4.527 0.000 0.000 0.302 286 F C 1.987 177.626 175.800 -0.268 0.000 1.103 286 F CA -0.090 57.756 58.000 -0.257 0.000 1.340 286 F CB -0.961 37.925 39.000 -0.190 0.000 1.048 286 F HN -0.068 nan 8.300 nan 0.000 0.551 287 Q N 0.984 120.756 119.800 -0.047 0.000 2.061 287 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 287 Q C 1.185 177.120 176.000 -0.108 0.000 0.984 287 Q CA 2.008 57.777 55.803 -0.057 0.000 0.846 287 Q CB -0.087 28.629 28.738 -0.038 0.000 0.902 287 Q HN 0.400 nan 8.270 nan 0.000 0.421 288 D N -1.106 119.202 120.400 -0.153 0.000 2.525 288 D HA 0.041 4.681 4.640 0.000 0.000 0.229 288 D C -0.192 175.997 176.300 -0.185 0.000 1.202 288 D CA -0.286 53.626 54.000 -0.147 0.000 0.828 288 D CB -0.286 40.438 40.800 -0.128 0.000 1.008 288 D HN 0.025 nan 8.370 nan 0.000 0.493 289 V N 1.438 121.210 119.914 -0.236 0.000 2.673 289 V HA 0.318 4.438 4.120 0.000 0.000 0.303 289 V C 0.408 176.389 176.094 -0.189 0.000 1.046 289 V CA 0.719 62.863 62.300 -0.260 0.000 1.126 289 V CB 0.710 32.257 31.823 -0.460 0.000 0.934 289 V HN 0.598 nan 8.190 nan 0.000 0.487 290 T N 3.336 117.809 114.554 -0.136 0.000 2.773 290 T HA 0.500 4.850 4.350 0.000 0.000 0.278 290 T C -0.455 174.210 174.700 -0.059 0.000 1.011 290 T CA -0.862 61.185 62.100 -0.088 0.000 1.014 290 T CB 1.596 70.419 68.868 -0.075 0.000 1.293 290 T HN 0.617 nan 8.240 nan 0.000 0.554 291 K N 2.127 122.504 120.400 -0.039 0.000 2.679 291 K HA 0.369 4.689 4.320 0.000 0.000 0.188 291 K C -2.490 174.089 176.600 -0.034 0.000 1.055 291 K CA -1.707 54.568 56.287 -0.021 0.000 1.006 291 K CB 0.409 32.913 32.500 0.005 0.000 1.317 291 K HN 0.476 nan 8.250 nan 0.000 0.584 292 P HA 0.093 nan 4.420 nan 0.000 0.276 292 P C -0.445 176.820 177.300 -0.058 0.000 1.252 292 P CA -0.599 62.467 63.100 -0.056 0.000 0.802 292 P CB 0.997 32.658 31.700 -0.066 0.000 1.035 293 V N -2.059 117.832 119.914 -0.039 0.000 2.483 293 V HA 0.600 4.721 4.120 0.000 0.000 0.295 293 V C -2.245 173.840 176.094 -0.016 0.000 1.035 293 V CA -2.175 60.104 62.300 -0.035 0.000 0.896 293 V CB 0.770 32.570 31.823 -0.038 0.000 0.986 293 V HN 0.491 nan 8.190 nan 0.000 0.447 294 P HA 0.230 nan 4.420 nan 0.000 0.274 294 P C -0.899 176.476 177.300 0.125 0.000 1.237 294 P CA -0.087 63.047 63.100 0.056 0.000 0.793 294 P CB 0.425 31.980 31.700 -0.243 0.000 0.977 295 H N 1.455 120.627 119.070 0.170 0.000 2.820 295 H HA 0.369 4.925 4.556 0.001 0.000 0.278 295 H C -0.052 175.399 175.328 0.205 0.000 1.142 295 H CA -0.536 55.595 56.048 0.139 0.000 1.346 295 H CB -0.225 29.609 29.762 0.121 0.000 1.438 295 H HN 0.203 nan 8.280 nan 0.000 0.473 296 L N 0.000 121.416 121.223 0.321 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 55.011 54.840 0.285 0.000 0.813 296 L CB 0.000 42.110 42.059 0.084 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502