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 2uzd_1_C 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 AFGVPVRTYX 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 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 E N 0.684 120.854 120.200 -0.049 0.000 2.333 2 E HA -0.091 4.259 4.350 -0.000 0.000 0.198 2 E C 0.029 176.562 176.600 -0.112 0.000 1.007 2 E CA 1.031 57.394 56.400 -0.062 0.000 0.845 2 E CB -0.133 29.533 29.700 -0.056 0.000 0.766 2 E HN 0.588 nan 8.360 nan 0.000 0.507 3 N N 0.172 118.739 118.700 -0.221 0.000 2.362 3 N HA 0.026 4.766 4.740 -0.000 0.000 0.204 3 N C -1.003 174.168 175.510 -0.565 0.000 1.166 3 N CA 0.288 53.103 53.050 -0.390 0.000 0.831 3 N CB -0.046 38.144 38.487 -0.494 0.000 1.008 3 N HN 0.011 nan 8.380 nan 0.000 0.472 4 F N 0.226 120.115 119.950 -0.101 0.000 2.518 4 F HA 0.294 4.821 4.527 -0.000 0.000 0.323 4 F C 0.335 176.073 175.800 -0.104 0.000 1.129 4 F CA -1.167 56.770 58.000 -0.106 0.000 0.920 4 F CB 1.724 40.641 39.000 -0.138 0.000 1.160 4 F HN -0.249 nan 8.300 nan 0.000 0.440 5 Q N 3.607 123.471 119.800 0.107 0.000 2.340 5 Q HA 0.357 4.697 4.340 -0.000 0.000 0.259 5 Q C -0.960 175.052 176.000 0.020 0.000 0.964 5 Q CA -0.542 55.280 55.803 0.031 0.000 0.900 5 Q CB 0.942 29.683 28.738 0.004 0.000 1.228 5 Q HN 0.467 nan 8.270 nan 0.000 0.449 6 K N 2.457 122.839 120.400 -0.030 0.000 2.412 6 K HA 0.092 4.412 4.320 -0.000 0.000 0.281 6 K C 0.155 176.755 176.600 -0.001 0.000 1.027 6 K CA -0.116 56.141 56.287 -0.050 0.000 0.989 6 K CB 0.956 33.351 32.500 -0.175 0.000 0.935 6 K HN 0.504 nan 8.250 nan 0.000 0.475 7 V N 2.109 122.039 119.914 0.027 0.000 2.690 7 V HA -0.017 4.103 4.120 -0.000 0.000 0.240 7 V C 0.131 176.267 176.094 0.071 0.000 1.078 7 V CA 0.894 63.209 62.300 0.025 0.000 1.102 7 V CB -0.198 31.610 31.823 -0.024 0.000 0.800 7 V HN 0.965 nan 8.190 nan 0.000 0.479 8 E N -1.221 119.056 120.200 0.129 0.000 2.416 8 E HA 0.425 4.775 4.350 -0.000 0.000 0.280 8 E C -1.433 175.307 176.600 0.234 0.000 1.055 8 E CA -1.024 55.474 56.400 0.163 0.000 0.825 8 E CB 1.212 30.974 29.700 0.103 0.000 1.312 8 E HN 0.014 nan 8.360 nan 0.000 0.452 9 K N 1.194 121.689 120.400 0.157 0.000 2.401 9 K HA 0.191 4.511 4.320 -0.000 0.000 0.278 9 K C 0.446 177.031 176.600 -0.026 0.000 1.018 9 K CA 0.389 56.633 56.287 -0.072 0.000 0.981 9 K CB 0.294 32.731 32.500 -0.106 0.000 0.933 9 K HN 0.565 nan 8.250 nan 0.000 0.477 10 I N -1.275 119.257 120.570 -0.063 0.000 4.050 10 I HA 0.399 4.569 4.170 -0.000 0.000 0.327 10 I C 0.464 176.549 176.117 -0.054 0.000 1.473 10 I CA -0.606 60.692 61.300 -0.004 0.000 1.124 10 I CB 0.796 38.845 38.000 0.081 0.000 1.129 10 I HN 0.616 nan 8.210 nan 0.000 0.428 11 G N 1.016 109.751 108.800 -0.108 0.000 2.350 11 G HA2 0.072 4.032 3.960 -0.000 0.000 0.305 11 G HA3 0.072 4.032 3.960 -0.000 0.000 0.305 11 G C -1.614 173.207 174.900 -0.131 0.000 1.479 11 G CA -0.862 44.178 45.100 -0.101 0.000 0.949 11 G HN 0.041 nan 8.290 nan 0.000 0.651 12 E N 0.794 120.934 120.200 -0.100 0.000 2.129 12 E HA 0.396 4.746 4.350 -0.000 0.000 0.283 12 E C 1.252 177.805 176.600 -0.079 0.000 1.080 12 E CA 0.373 56.718 56.400 -0.092 0.000 0.867 12 E CB 1.350 31.005 29.700 -0.075 0.000 1.056 12 E HN 0.717 nan 8.360 nan 0.000 0.404 13 G N 2.948 111.706 108.800 -0.070 0.000 2.622 13 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.206 13 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.206 13 G C 1.028 175.909 174.900 -0.030 0.000 1.458 13 G CA 1.692 46.763 45.100 -0.048 0.000 0.919 13 G HN 0.559 nan 8.290 nan 0.000 0.508 14 T N -3.978 110.580 114.554 0.007 0.000 3.464 14 T HA 0.125 4.475 4.350 -0.000 0.000 0.222 14 T C 1.754 176.435 174.700 -0.032 0.000 0.982 14 T CA -0.033 62.072 62.100 0.007 0.000 1.132 14 T CB -0.027 68.894 68.868 0.088 0.000 1.226 14 T HN 0.052 nan 8.240 nan 0.000 0.346 15 Y N 2.891 123.174 120.300 -0.028 0.000 2.502 15 Y HA 0.539 5.089 4.550 -0.000 0.000 0.295 15 Y C 1.515 177.396 175.900 -0.032 0.000 1.193 15 Y CA 0.549 58.633 58.100 -0.027 0.000 1.295 15 Y CB 0.052 38.496 38.460 -0.027 0.000 1.059 15 Y HN 0.814 nan 8.280 nan 0.000 0.514 16 G N -1.456 107.368 108.800 0.040 0.000 2.498 16 G HA2 0.331 4.291 3.960 -0.000 0.000 0.181 16 G HA3 0.331 4.291 3.960 -0.000 0.000 0.181 16 G C -1.541 173.343 174.900 -0.027 0.000 1.169 16 G CA -0.241 44.865 45.100 0.010 0.000 0.992 16 G HN -0.128 nan 8.290 nan 0.000 0.490 17 V N -0.521 119.367 119.914 -0.043 0.000 3.096 17 V HA 0.843 4.963 4.120 -0.000 0.000 0.319 17 V C -0.114 175.858 176.094 -0.204 0.000 1.103 17 V CA -0.948 61.241 62.300 -0.185 0.000 1.016 17 V CB 1.632 33.232 31.823 -0.371 0.000 1.090 17 V HN 0.733 nan 8.190 nan 0.000 0.449 18 V N 1.267 120.997 119.914 -0.307 0.000 2.495 18 V HA 0.532 4.652 4.120 -0.000 0.000 0.298 18 V C -1.213 174.688 176.094 -0.321 0.000 1.031 18 V CA -0.506 61.683 62.300 -0.185 0.000 0.871 18 V CB 1.315 33.090 31.823 -0.081 0.000 0.988 18 V HN 0.761 nan 8.190 nan 0.000 0.432 19 Y N 2.213 122.564 120.300 0.085 0.000 2.509 19 Y HA 0.530 5.079 4.550 -0.000 0.000 0.341 19 Y C 0.286 176.237 175.900 0.085 0.000 1.038 19 Y CA -0.949 57.195 58.100 0.073 0.000 1.089 19 Y CB 1.618 40.110 38.460 0.053 0.000 1.241 19 Y HN 0.525 nan 8.280 nan 0.000 0.468 20 K N 1.882 122.421 120.400 0.232 0.000 2.234 20 K HA 0.790 5.110 4.320 -0.000 0.000 0.282 20 K C -1.113 175.499 176.600 0.020 0.000 1.039 20 K CA -0.210 56.128 56.287 0.085 0.000 0.928 20 K CB 0.511 32.992 32.500 -0.030 0.000 1.039 20 K HN 0.823 nan 8.250 nan 0.000 0.470 21 A N 3.838 126.628 122.820 -0.051 0.000 2.556 21 A HA 0.625 4.945 4.320 -0.000 0.000 0.294 21 A C -1.519 176.059 177.584 -0.012 0.000 1.091 21 A CA -1.169 50.854 52.037 -0.024 0.000 0.704 21 A CB 1.267 20.248 19.000 -0.032 0.000 1.300 21 A HN 0.936 nan 8.150 nan 0.000 0.406 22 R N 1.170 121.705 120.500 0.058 0.000 2.599 22 R HA 0.518 4.858 4.340 -0.000 0.000 0.295 22 R C -0.823 175.565 176.300 0.147 0.000 0.963 22 R CA -0.765 55.376 56.100 0.069 0.000 0.883 22 R CB 1.194 31.488 30.300 -0.009 0.000 1.171 22 R HN 0.518 nan 8.270 nan 0.000 0.450 23 N N 2.736 121.508 118.700 0.120 0.000 2.429 23 N HA -0.031 4.709 4.740 -0.000 0.000 0.271 23 N C -0.012 175.437 175.510 -0.102 0.000 1.272 23 N CA 0.282 53.279 53.050 -0.089 0.000 0.921 23 N CB 0.892 39.328 38.487 -0.085 0.000 1.128 23 N HN 0.679 nan 8.380 nan 0.000 0.481 24 K N 2.913 123.231 120.400 -0.138 0.000 2.281 24 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 24 K C 1.370 177.913 176.600 -0.096 0.000 1.046 24 K CA 1.031 57.260 56.287 -0.098 0.000 0.938 24 K CB 0.305 32.743 32.500 -0.102 0.000 0.737 24 K HN 0.536 nan 8.250 nan 0.000 0.458 25 L N -0.533 120.614 121.223 -0.127 0.000 2.269 25 L HA -0.042 4.298 4.340 -0.000 0.000 0.200 25 L C 2.428 179.253 176.870 -0.076 0.000 1.069 25 L CA 1.110 55.889 54.840 -0.101 0.000 0.804 25 L CB -0.223 41.763 42.059 -0.121 0.000 0.987 25 L HN 0.236 nan 8.230 nan 0.000 0.468 26 T N -4.315 110.193 114.554 -0.077 0.000 3.037 26 T HA 0.232 4.582 4.350 -0.000 0.000 0.252 26 T C 1.447 176.129 174.700 -0.031 0.000 1.073 26 T CA 0.612 62.682 62.100 -0.049 0.000 1.091 26 T CB 0.749 69.591 68.868 -0.043 0.000 0.935 26 T HN 0.406 nan 8.240 nan 0.000 0.488 27 G N 1.319 110.100 108.800 -0.031 0.000 2.157 27 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.239 27 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.239 27 G C -0.187 174.712 174.900 -0.002 0.000 0.982 27 G CA 0.117 45.207 45.100 -0.017 0.000 0.650 27 G HN 0.845 nan 8.290 nan 0.000 0.527 28 E N 0.631 120.838 120.200 0.011 0.000 2.316 28 E HA 0.449 4.799 4.350 -0.000 0.000 0.275 28 E C 0.454 177.078 176.600 0.040 0.000 1.029 28 E CA -0.552 55.868 56.400 0.035 0.000 0.871 28 E CB 0.855 30.588 29.700 0.055 0.000 1.022 28 E HN 0.135 nan 8.360 nan 0.000 0.418 29 V N 5.902 125.822 119.914 0.010 0.000 2.488 29 V HA 0.221 4.341 4.120 -0.000 0.000 0.277 29 V C 0.214 176.322 176.094 0.023 0.000 1.046 29 V CA -0.248 62.011 62.300 -0.069 0.000 0.986 29 V CB 0.614 32.328 31.823 -0.181 0.000 0.989 29 V HN 0.539 nan 8.190 nan 0.000 0.475 30 V N 2.246 122.168 119.914 0.013 0.000 3.040 30 V HA 1.008 5.128 4.120 -0.000 0.000 0.312 30 V C -0.110 176.091 176.094 0.178 0.000 1.115 30 V CA -1.074 61.301 62.300 0.124 0.000 0.998 30 V CB 1.967 33.831 31.823 0.069 0.000 1.042 30 V HN 0.973 nan 8.190 nan 0.000 0.433 31 A N 3.318 126.319 122.820 0.301 0.000 2.274 31 A HA 0.841 5.161 4.320 -0.000 0.000 0.309 31 A C -0.585 177.144 177.584 0.243 0.000 1.226 31 A CA -0.567 51.651 52.037 0.302 0.000 0.853 31 A CB 0.375 19.541 19.000 0.277 0.000 1.146 31 A HN 0.948 nan 8.150 nan 0.000 0.518 32 L N 2.140 123.478 121.223 0.191 0.000 2.295 32 L HA 0.475 4.815 4.340 -0.000 0.000 0.285 32 L C 0.272 177.331 176.870 0.315 0.000 1.035 32 L CA -0.414 54.546 54.840 0.199 0.000 0.806 32 L CB 1.740 43.859 42.059 0.099 0.000 1.214 32 L HN 0.738 nan 8.230 nan 0.000 0.426 33 K N 3.670 124.279 120.400 0.349 0.000 2.293 33 K HA 0.321 4.641 4.320 -0.000 0.000 0.267 33 K C -0.745 175.974 176.600 0.198 0.000 1.010 33 K CA -0.659 55.789 56.287 0.269 0.000 0.875 33 K CB 1.128 33.830 32.500 0.337 0.000 1.106 33 K HN 0.345 nan 8.250 nan 0.000 0.450 34 K N 4.261 124.733 120.400 0.121 0.000 2.172 34 K HA 0.362 4.682 4.320 -0.000 0.000 0.276 34 K C -1.062 175.496 176.600 -0.069 0.000 1.013 34 K CA -0.541 55.671 56.287 -0.125 0.000 0.913 34 K CB 0.695 33.163 32.500 -0.053 0.000 1.055 34 K HN 0.455 nan 8.250 nan 0.000 0.461 35 I N 3.868 124.355 120.570 -0.138 0.000 2.418 35 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 35 I C -0.231 175.859 176.117 -0.044 0.000 1.008 35 I CA -0.462 60.824 61.300 -0.024 0.000 1.104 35 I CB 1.805 39.766 38.000 -0.064 0.000 1.264 35 I HN 0.486 nan 8.210 nan 0.000 0.438 36 R N 5.695 126.232 120.500 0.061 0.000 2.308 36 R HA 0.444 4.784 4.340 -0.000 0.000 0.305 36 R C 0.357 176.714 176.300 0.096 0.000 1.053 36 R CA -0.381 55.751 56.100 0.054 0.000 0.957 36 R CB 1.173 31.512 30.300 0.065 0.000 1.022 36 R HN 0.638 nan 8.270 nan 0.000 0.461 37 L N 1.134 122.386 121.223 0.048 0.000 2.286 37 L HA 0.091 4.431 4.340 -0.000 0.000 0.203 37 L C -0.185 176.722 176.870 0.061 0.000 1.068 37 L CA 0.227 55.090 54.840 0.038 0.000 0.811 37 L CB 0.041 42.127 42.059 0.045 0.000 0.989 37 L HN 0.639 nan 8.230 nan 0.000 0.467 38 D N -0.634 119.799 120.400 0.055 0.000 10.484 38 D HA -0.153 4.487 4.640 -0.000 0.000 0.318 38 D C 0.675 176.998 176.300 0.039 0.000 3.002 38 D CA 0.840 54.868 54.000 0.047 0.000 2.679 38 D CB 0.038 40.869 40.800 0.053 0.000 1.149 38 D HN 0.125 nan 8.370 nan 0.000 0.891 39 T N 1.852 116.425 114.554 0.031 0.000 2.720 39 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 39 T C 1.280 175.994 174.700 0.024 0.000 1.037 39 T CA 1.448 63.562 62.100 0.024 0.000 1.144 39 T CB 0.027 68.905 68.868 0.017 0.000 0.864 39 T HN 0.426 nan 8.240 nan 0.000 0.444 40 E N 0.898 121.113 120.200 0.026 0.000 2.423 40 E HA 0.127 4.477 4.350 -0.000 0.000 0.198 40 E C 1.230 177.847 176.600 0.028 0.000 1.038 40 E CA -0.017 56.397 56.400 0.024 0.000 1.011 40 E CB 0.247 29.959 29.700 0.020 0.000 1.118 40 E HN 0.623 nan 8.360 nan 0.000 0.451 41 T N -1.714 112.860 114.554 0.034 0.000 3.422 41 T HA 0.121 4.471 4.350 -0.000 0.000 0.192 41 T C 1.357 176.078 174.700 0.035 0.000 0.857 41 T CA -0.061 62.063 62.100 0.040 0.000 1.400 41 T CB 0.086 68.988 68.868 0.058 0.000 1.864 41 T HN -0.079 nan 8.240 nan 0.000 0.415 42 E N 0.503 120.724 120.200 0.035 0.000 2.676 42 E HA 0.441 4.791 4.350 -0.000 0.000 0.225 42 E C 0.714 177.321 176.600 0.012 0.000 0.944 42 E CA 0.567 56.983 56.400 0.026 0.000 1.156 42 E CB 0.698 30.420 29.700 0.036 0.000 1.117 42 E HN 0.990 nan 8.360 nan 0.000 0.523 43 G N 0.043 108.851 108.800 0.014 0.000 2.593 43 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.237 43 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.237 43 G C -0.413 174.476 174.900 -0.019 0.000 1.312 43 G CA -0.410 44.698 45.100 0.014 0.000 0.896 43 G HN 0.222 nan 8.290 nan 0.000 0.574 44 V N 3.861 123.761 119.914 -0.023 0.000 2.485 44 V HA 0.324 4.444 4.120 -0.000 0.000 0.287 44 V C -0.975 175.023 176.094 -0.159 0.000 1.022 44 V CA -0.041 62.199 62.300 -0.099 0.000 1.067 44 V CB 0.702 32.465 31.823 -0.101 0.000 0.967 44 V HN 0.703 nan 8.190 nan 0.000 0.479 45 P HA 0.034 nan 4.420 nan 0.000 0.268 45 P C 0.870 178.033 177.300 -0.228 0.000 1.205 45 P CA 0.148 63.017 63.100 -0.385 0.000 0.771 45 P CB 0.833 31.919 31.700 -1.024 0.000 0.858 46 S N 1.956 117.581 115.700 -0.126 0.000 2.442 46 S HA -0.127 4.343 4.470 -0.000 0.000 0.236 46 S C 1.677 176.250 174.600 -0.045 0.000 1.007 46 S CA 1.904 60.069 58.200 -0.058 0.000 0.965 46 S CB -1.021 62.171 63.200 -0.013 0.000 0.773 46 S HN 0.689 nan 8.310 nan 0.000 0.504 47 T N -0.811 113.713 114.554 -0.050 0.000 2.867 47 T HA 0.186 4.536 4.350 -0.000 0.000 0.268 47 T C 1.883 176.567 174.700 -0.027 0.000 1.057 47 T CA 1.050 63.142 62.100 -0.014 0.000 1.136 47 T CB -0.628 68.259 68.868 0.033 0.000 0.874 47 T HN 0.417 nan 8.240 nan 0.000 0.466 48 A N 1.386 124.154 122.820 -0.086 0.000 1.874 48 A HA 0.249 4.569 4.320 -0.000 0.000 0.214 48 A C 2.335 179.881 177.584 -0.063 0.000 1.189 48 A CA 0.819 52.809 52.037 -0.079 0.000 0.615 48 A CB -0.794 18.114 19.000 -0.153 0.000 0.830 48 A HN 0.499 nan 8.150 nan 0.000 0.443 49 I N -0.437 120.088 120.570 -0.076 0.000 2.118 49 I HA -0.350 3.820 4.170 -0.000 0.000 0.241 49 I C 2.845 178.947 176.117 -0.025 0.000 1.070 49 I CA 1.736 63.005 61.300 -0.053 0.000 1.327 49 I CB -0.253 37.720 38.000 -0.046 0.000 1.034 49 I HN 0.307 nan 8.210 nan 0.000 0.405 50 R N 0.027 120.520 120.500 -0.011 0.000 2.081 50 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 50 R C 2.224 178.541 176.300 0.029 0.000 1.131 50 R CA 1.638 57.744 56.100 0.010 0.000 0.960 50 R CB -0.388 29.922 30.300 0.017 0.000 0.856 50 R HN 0.434 nan 8.270 nan 0.000 0.436 51 E N 1.044 121.266 120.200 0.037 0.000 2.038 51 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 51 E C 1.880 178.502 176.600 0.037 0.000 1.000 51 E CA 1.492 57.938 56.400 0.077 0.000 0.803 51 E CB -0.052 29.707 29.700 0.099 0.000 0.750 51 E HN 0.264 nan 8.360 nan 0.000 0.448 52 I N 0.766 121.337 120.570 0.001 0.000 2.163 52 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 52 I C 2.673 178.766 176.117 -0.040 0.000 1.081 52 I CA 1.216 62.496 61.300 -0.034 0.000 1.353 52 I CB -0.434 37.531 38.000 -0.059 0.000 1.054 52 I HN 0.197 nan 8.210 nan 0.000 0.407 53 S N 1.681 117.364 115.700 -0.027 0.000 2.374 53 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 53 S C 1.983 176.570 174.600 -0.021 0.000 1.037 53 S CA 1.240 59.427 58.200 -0.021 0.000 1.024 53 S CB -1.034 62.159 63.200 -0.012 0.000 0.861 53 S HN 0.378 nan 8.310 nan 0.000 0.456 54 L N 0.077 121.290 121.223 -0.016 0.000 2.023 54 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 54 L C 2.588 179.398 176.870 -0.100 0.000 1.073 54 L CA 0.701 55.529 54.840 -0.021 0.000 0.745 54 L CB -0.729 41.352 42.059 0.037 0.000 0.900 54 L HN 0.255 nan 8.230 nan 0.000 0.435 55 L N 0.231 121.352 121.223 -0.170 0.000 2.127 55 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 55 L C 2.558 179.345 176.870 -0.138 0.000 1.089 55 L CA 1.619 56.307 54.840 -0.252 0.000 0.757 55 L CB -0.929 41.011 42.059 -0.199 0.000 0.899 55 L HN 0.173 nan 8.230 nan 0.000 0.434 56 K N -0.192 120.157 120.400 -0.085 0.000 2.152 56 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 56 K C 1.424 178.011 176.600 -0.021 0.000 1.048 56 K CA 1.153 57.409 56.287 -0.052 0.000 0.933 56 K CB 0.031 32.508 32.500 -0.038 0.000 0.721 56 K HN 0.515 nan 8.250 nan 0.000 0.447 57 E N -0.067 120.126 120.200 -0.012 0.000 2.476 57 E HA 0.100 4.450 4.350 -0.000 0.000 0.196 57 E C 0.026 176.665 176.600 0.065 0.000 1.029 57 E CA -0.074 56.354 56.400 0.045 0.000 0.896 57 E CB 0.433 30.169 29.700 0.060 0.000 1.012 57 E HN 0.099 nan 8.360 nan 0.000 0.475 58 L N 1.810 123.033 121.223 -0.000 0.000 2.892 58 L HA 0.232 4.572 4.340 -0.000 0.000 0.251 58 L C -0.184 176.666 176.870 -0.034 0.000 1.339 58 L CA -0.265 54.582 54.840 0.012 0.000 0.900 58 L CB 0.300 42.272 42.059 -0.145 0.000 1.246 58 L HN 0.039 nan 8.230 nan 0.000 0.524 59 N N 1.320 120.023 118.700 0.005 0.000 2.401 59 N HA 0.144 4.884 4.740 -0.000 0.000 0.255 59 N C -1.003 174.314 175.510 -0.321 0.000 1.110 59 N CA -0.095 52.895 53.050 -0.100 0.000 0.949 59 N CB 0.477 38.941 38.487 -0.039 0.000 1.110 59 N HN 0.395 nan 8.380 nan 0.000 0.490 60 H N 2.943 121.732 119.070 -0.469 0.000 3.085 60 H HA 0.271 4.827 4.556 -0.000 0.000 0.356 60 H C -2.197 172.923 175.328 -0.346 0.000 1.178 60 H CA -1.177 54.479 56.048 -0.654 0.000 1.214 60 H CB 1.897 31.041 29.762 -1.030 0.000 1.881 60 H HN 0.331 nan 8.280 nan 0.000 0.538 61 P HA -0.064 nan 4.420 nan 0.000 0.221 61 P C -0.275 176.959 177.300 -0.109 0.000 1.145 61 P CA 1.315 64.216 63.100 -0.332 0.000 0.795 61 P CB 0.194 31.668 31.700 -0.375 0.000 0.775 62 N N -1.004 117.782 118.700 0.143 0.000 2.321 62 N HA 0.238 4.978 4.740 -0.000 0.000 0.242 62 N C -0.283 175.271 175.510 0.074 0.000 1.141 62 N CA -0.093 53.028 53.050 0.119 0.000 0.864 62 N CB 0.160 38.706 38.487 0.098 0.000 1.100 62 N HN 0.132 nan 8.380 nan 0.000 0.510 63 I N 0.574 121.179 120.570 0.059 0.000 2.499 63 I HA 0.246 4.415 4.170 -0.000 0.000 0.288 63 I C -0.113 176.012 176.117 0.013 0.000 1.048 63 I CA -1.256 60.075 61.300 0.052 0.000 1.062 63 I CB 2.243 40.248 38.000 0.007 0.000 1.238 63 I HN -0.235 nan 8.210 nan 0.000 0.426 64 V N 5.112 125.058 119.914 0.053 0.000 2.625 64 V HA -0.133 3.987 4.120 -0.000 0.000 0.305 64 V C 0.622 176.764 176.094 0.080 0.000 1.055 64 V CA 0.314 62.652 62.300 0.063 0.000 1.209 64 V CB -0.023 31.848 31.823 0.079 0.000 0.877 64 V HN 0.626 nan 8.190 nan 0.000 0.489 65 K N 4.594 125.038 120.400 0.072 0.000 2.383 65 K HA 0.242 4.562 4.320 -0.000 0.000 0.286 65 K C -0.600 176.048 176.600 0.081 0.000 1.051 65 K CA -0.285 56.026 56.287 0.041 0.000 0.974 65 K CB 0.483 32.989 32.500 0.011 0.000 0.968 65 K HN 0.526 nan 8.250 nan 0.000 0.475 66 L N 6.267 127.475 121.223 -0.025 0.000 2.313 66 L HA 0.198 4.538 4.340 -0.000 0.000 0.282 66 L C -0.036 176.726 176.870 -0.179 0.000 1.092 66 L CA 0.506 55.206 54.840 -0.233 0.000 0.831 66 L CB 0.547 42.453 42.059 -0.255 0.000 1.159 66 L HN 0.875 nan 8.230 nan 0.000 0.442 67 L N 2.995 124.096 121.223 -0.204 0.000 2.470 67 L HA 0.366 4.706 4.340 -0.000 0.000 0.219 67 L C -0.087 176.729 176.870 -0.089 0.000 1.071 67 L CA 0.198 54.980 54.840 -0.097 0.000 0.850 67 L CB 0.148 42.187 42.059 -0.034 0.000 1.040 67 L HN 0.646 nan 8.230 nan 0.000 0.475 68 D N -1.650 118.662 120.400 -0.147 0.000 2.683 68 D HA 0.310 4.950 4.640 -0.000 0.000 0.246 68 D C -1.571 174.659 176.300 -0.117 0.000 1.238 68 D CA -0.121 53.828 54.000 -0.085 0.000 0.759 68 D CB 2.845 43.644 40.800 -0.002 0.000 1.349 68 D HN -0.377 nan 8.370 nan 0.000 0.426 69 V N 2.835 122.717 119.914 -0.052 0.000 2.482 69 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 69 V C -0.129 175.996 176.094 0.051 0.000 1.026 69 V CA -0.533 61.749 62.300 -0.030 0.000 0.856 69 V CB 1.575 33.366 31.823 -0.053 0.000 1.001 69 V HN 0.420 nan 8.190 nan 0.000 0.424 70 I N 4.481 125.119 120.570 0.112 0.000 2.359 70 I HA 0.380 4.550 4.170 -0.000 0.000 0.284 70 I C 0.216 176.488 176.117 0.257 0.000 1.018 70 I CA -0.147 61.255 61.300 0.169 0.000 1.173 70 I CB 0.762 38.856 38.000 0.157 0.000 1.326 70 I HN 0.690 nan 8.210 nan 0.000 0.462 71 H N 5.294 124.413 119.070 0.081 0.000 2.474 71 H HA 0.153 4.709 4.556 -0.000 0.000 0.250 71 H C 0.602 175.961 175.328 0.053 0.000 1.307 71 H CA -0.422 55.662 56.048 0.060 0.000 1.058 71 H CB 0.624 30.402 29.762 0.026 0.000 1.693 71 H HN 0.634 nan 8.280 nan 0.000 0.552 72 T N -0.739 113.878 114.554 0.105 0.000 2.779 72 T HA -0.172 4.178 4.350 -0.000 0.000 0.348 72 T C 1.553 176.207 174.700 -0.077 0.000 1.090 72 T CA 0.802 62.912 62.100 0.017 0.000 1.111 72 T CB 0.882 69.797 68.868 0.078 0.000 1.026 72 T HN 0.781 nan 8.240 nan 0.000 0.547 73 E N 1.877 122.030 120.200 -0.079 0.000 2.026 73 E HA -0.311 4.039 4.350 -0.000 0.000 0.206 73 E C 1.771 178.361 176.600 -0.016 0.000 1.028 73 E CA 2.403 58.756 56.400 -0.078 0.000 0.845 73 E CB -0.395 29.281 29.700 -0.040 0.000 0.772 73 E HN 0.907 nan 8.360 nan 0.000 0.462 74 N N 0.429 119.141 118.700 0.020 0.000 2.244 74 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 74 N C 0.047 175.589 175.510 0.052 0.000 1.016 74 N CA 1.166 54.239 53.050 0.038 0.000 0.866 74 N CB -0.061 38.450 38.487 0.041 0.000 0.980 74 N HN 0.037 nan 8.380 nan 0.000 0.430 75 K N -0.979 119.466 120.400 0.076 0.000 2.482 75 K HA 0.554 4.874 4.320 -0.000 0.000 0.257 75 K C -1.798 174.864 176.600 0.103 0.000 0.969 75 K CA -0.933 55.374 56.287 0.033 0.000 0.842 75 K CB 2.573 35.065 32.500 -0.014 0.000 1.359 75 K HN -0.014 nan 8.250 nan 0.000 0.441 76 L N 1.561 122.756 121.223 -0.046 0.000 2.410 76 L HA 0.531 4.871 4.340 -0.000 0.000 0.270 76 L C -1.996 174.773 176.870 -0.168 0.000 0.983 76 L CA -0.276 54.553 54.840 -0.019 0.000 0.822 76 L CB 1.203 43.169 42.059 -0.155 0.000 1.285 76 L HN 0.568 nan 8.230 nan 0.000 0.409 77 Y N 4.905 125.215 120.300 0.016 0.000 2.391 77 Y HA 0.612 5.162 4.550 -0.000 0.000 0.341 77 Y C -0.693 175.180 175.900 -0.045 0.000 0.965 77 Y CA -0.716 57.388 58.100 0.006 0.000 1.067 77 Y CB 2.033 40.491 38.460 -0.004 0.000 1.199 77 Y HN 0.391 nan 8.280 nan 0.000 0.450 78 L N 4.735 126.028 121.223 0.116 0.000 2.282 78 L HA 0.628 4.968 4.340 -0.000 0.000 0.288 78 L C -0.810 175.950 176.870 -0.182 0.000 1.033 78 L CA -1.144 53.638 54.840 -0.097 0.000 0.807 78 L CB 1.182 43.206 42.059 -0.059 0.000 1.209 78 L HN 0.294 nan 8.230 nan 0.000 0.423 79 V N 3.503 123.189 119.914 -0.380 0.000 2.370 79 V HA 0.469 4.589 4.120 -0.000 0.000 0.283 79 V C -0.320 175.506 176.094 -0.447 0.000 1.023 79 V CA -0.315 61.823 62.300 -0.270 0.000 0.857 79 V CB 1.214 32.929 31.823 -0.180 0.000 0.985 79 V HN 0.406 nan 8.190 nan 0.000 0.443 80 F N 1.660 121.612 119.950 0.003 0.000 2.556 80 F HA 0.509 5.036 4.527 -0.000 0.000 0.327 80 F C 0.694 176.515 175.800 0.035 0.000 1.059 80 F CA -1.190 56.818 58.000 0.013 0.000 0.953 80 F CB 1.247 40.254 39.000 0.011 0.000 1.227 80 F HN 0.630 nan 8.300 nan 0.000 0.478 81 E N 0.926 121.258 120.200 0.220 0.000 2.442 81 E HA 0.084 4.434 4.350 -0.000 0.000 0.262 81 E C -1.155 175.551 176.600 0.177 0.000 1.004 81 E CA -0.224 56.270 56.400 0.157 0.000 0.928 81 E CB 0.614 30.367 29.700 0.088 0.000 0.937 81 E HN 0.495 nan 8.360 nan 0.000 0.446 82 F N 3.191 123.139 119.950 -0.003 0.000 2.394 82 F HA 0.453 4.980 4.527 -0.000 0.000 0.340 82 F C -1.340 174.370 175.800 -0.150 0.000 1.105 82 F CA -0.872 57.092 58.000 -0.060 0.000 1.124 82 F CB 0.683 39.639 39.000 -0.074 0.000 1.145 82 F HN 0.376 nan 8.300 nan 0.000 0.505 83 L N 6.365 126.961 121.223 -1.046 0.000 2.386 83 L HA 0.332 4.672 4.340 -0.000 0.000 0.271 83 L C 1.000 177.153 176.870 -1.196 0.000 0.993 83 L CA -0.624 53.694 54.840 -0.871 0.000 0.819 83 L CB 1.879 43.695 42.059 -0.405 0.000 1.294 83 L HN 0.664 nan 8.230 nan 0.000 0.414 84 H N 1.188 119.924 119.070 -0.558 0.000 2.319 84 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 84 H C 0.080 175.286 175.328 -0.203 0.000 1.092 84 H CA 1.437 57.325 56.048 -0.267 0.000 1.302 84 H CB 0.304 30.061 29.762 -0.008 0.000 1.373 84 H HN 0.669 nan 8.280 nan 0.000 0.497 85 Q N 1.534 121.297 119.800 -0.062 0.000 2.511 85 Q HA 0.301 4.641 4.340 -0.000 0.000 0.289 85 Q C -1.648 174.297 176.000 -0.091 0.000 1.021 85 Q CA -1.000 54.770 55.803 -0.055 0.000 0.785 85 Q CB 2.239 30.998 28.738 0.036 0.000 1.472 85 Q HN 0.178 nan 8.270 nan 0.000 0.411 86 D N 0.240 120.603 120.400 -0.062 0.000 2.348 86 D HA 0.174 4.814 4.640 -0.000 0.000 0.249 86 D C 0.617 176.914 176.300 -0.004 0.000 1.110 86 D CA -0.795 53.163 54.000 -0.069 0.000 0.967 86 D CB 1.011 41.769 40.800 -0.071 0.000 1.139 86 D HN 0.503 nan 8.370 nan 0.000 0.466 87 L N 0.441 121.650 121.223 -0.022 0.000 2.156 87 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 87 L C 2.027 178.970 176.870 0.122 0.000 1.095 87 L CA 1.618 56.497 54.840 0.065 0.000 0.770 87 L CB -0.766 41.284 42.059 -0.015 0.000 0.914 87 L HN 0.615 nan 8.230 nan 0.000 0.439 88 K N -0.200 120.233 120.400 0.055 0.000 2.026 88 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 88 K C 2.236 178.882 176.600 0.077 0.000 1.048 88 K CA 1.543 57.867 56.287 0.062 0.000 0.929 88 K CB -0.258 32.262 32.500 0.033 0.000 0.713 88 K HN 0.058 nan 8.250 nan 0.000 0.439 89 K N -0.311 120.136 120.400 0.079 0.000 2.097 89 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 89 K C 2.058 178.747 176.600 0.147 0.000 1.049 89 K CA 1.275 57.616 56.287 0.090 0.000 0.933 89 K CB -0.342 32.204 32.500 0.077 0.000 0.717 89 K HN 0.230 nan 8.250 nan 0.000 0.442 90 F N 1.457 121.424 119.950 0.027 0.000 2.113 90 F HA -0.124 4.403 4.527 0.000 0.000 0.297 90 F C 2.153 177.984 175.800 0.052 0.000 1.103 90 F CA 1.372 59.401 58.000 0.048 0.000 1.248 90 F CB -0.276 38.769 39.000 0.075 0.000 0.999 90 F HN -0.074 nan 8.300 nan 0.000 0.475 91 M N -0.325 119.256 119.600 -0.032 0.000 2.159 91 M HA -0.214 4.266 4.480 -0.000 0.000 0.263 91 M C 1.942 178.177 176.300 -0.109 0.000 1.063 91 M CA 1.591 56.817 55.300 -0.123 0.000 1.110 91 M CB -0.693 31.913 32.600 0.010 0.000 1.374 91 M HN 0.098 nan 8.290 nan 0.000 0.411 92 D N 0.705 121.082 120.400 -0.040 0.000 2.092 92 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 92 D C 1.968 178.233 176.300 -0.058 0.000 0.994 92 D CA 1.854 55.837 54.000 -0.027 0.000 0.828 92 D CB 0.018 40.824 40.800 0.009 0.000 0.963 92 D HN 0.340 nan 8.370 nan 0.000 0.450 93 A N 0.368 123.147 122.820 -0.070 0.000 1.978 93 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 93 A C 2.199 179.701 177.584 -0.136 0.000 1.170 93 A CA 1.539 53.530 52.037 -0.076 0.000 0.636 93 A CB -0.254 18.723 19.000 -0.039 0.000 0.810 93 A HN 0.147 nan 8.150 nan 0.000 0.448 94 S N -0.431 115.124 115.700 -0.242 0.000 2.660 94 S HA 0.409 4.879 4.470 -0.000 0.000 0.227 94 S C 1.743 176.253 174.600 -0.149 0.000 0.948 94 S CA 0.349 58.401 58.200 -0.246 0.000 0.948 94 S CB -0.029 62.911 63.200 -0.434 0.000 0.779 94 S HN 0.736 nan 8.310 nan 0.000 0.487 95 A N 1.935 124.692 122.820 -0.105 0.000 1.859 95 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 95 A C 2.037 179.581 177.584 -0.067 0.000 1.198 95 A CA 1.503 53.495 52.037 -0.075 0.000 0.629 95 A CB -0.738 18.231 19.000 -0.052 0.000 0.830 95 A HN 0.484 nan 8.150 nan 0.000 0.446 96 L N 0.030 121.219 121.223 -0.057 0.000 2.005 96 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 96 L C 2.642 179.482 176.870 -0.050 0.000 1.072 96 L CA 3.031 57.842 54.840 -0.048 0.000 0.744 96 L CB -0.801 41.236 42.059 -0.037 0.000 0.895 96 L HN 0.558 nan 8.230 nan 0.000 0.433 97 T N -3.016 111.505 114.554 -0.055 0.000 3.057 97 T HA 0.501 4.851 4.350 -0.000 0.000 0.254 97 T C 0.963 175.636 174.700 -0.045 0.000 1.094 97 T CA 0.246 62.320 62.100 -0.044 0.000 1.088 97 T CB -0.524 68.323 68.868 -0.034 0.000 0.934 97 T HN 0.789 nan 8.240 nan 0.000 0.497 98 G N 1.042 109.801 108.800 -0.070 0.000 2.707 98 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.686 98 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.686 98 G C -0.867 173.990 174.900 -0.072 0.000 1.315 98 G CA -0.673 44.388 45.100 -0.065 0.000 0.832 98 G HN 0.573 nan 8.290 nan 0.000 0.573 99 I N 1.804 122.344 120.570 -0.050 0.000 2.354 99 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 99 I C -1.816 174.317 176.117 0.026 0.000 0.989 99 I CA -2.058 59.239 61.300 -0.005 0.000 1.188 99 I CB 1.955 39.981 38.000 0.044 0.000 1.342 99 I HN 0.266 nan 8.210 nan 0.000 0.457 100 P HA 0.025 nan 4.420 nan 0.000 0.267 100 P C 0.752 178.060 177.300 0.013 0.000 1.200 100 P CA -0.206 62.914 63.100 0.033 0.000 0.772 100 P CB 0.883 32.613 31.700 0.050 0.000 0.855 101 L N 5.122 126.358 121.223 0.021 0.000 2.012 101 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 101 L C -0.775 176.093 176.870 -0.004 0.000 1.073 101 L CA 1.861 56.724 54.840 0.037 0.000 0.748 101 L CB -1.418 40.669 42.059 0.047 0.000 0.891 101 L HN 0.389 nan 8.230 nan 0.000 0.431 102 P HA -0.213 nan 4.420 nan 0.000 0.218 102 P C 1.694 178.927 177.300 -0.112 0.000 1.146 102 P CA 1.338 64.386 63.100 -0.086 0.000 0.813 102 P CB -0.042 31.611 31.700 -0.079 0.000 0.778 103 L N -0.661 120.477 121.223 -0.140 0.000 2.102 103 L HA 0.024 4.364 4.340 -0.000 0.000 0.202 103 L C 2.500 179.191 176.870 -0.298 0.000 1.076 103 L CA 1.219 55.881 54.840 -0.297 0.000 0.761 103 L CB -1.180 40.671 42.059 -0.347 0.000 0.921 103 L HN -0.218 nan 8.230 nan 0.000 0.444 104 I N -0.029 120.499 120.570 -0.070 0.000 2.143 104 I HA -0.440 3.730 4.170 -0.000 0.000 0.245 104 I C 2.555 178.775 176.117 0.173 0.000 1.068 104 I CA 2.115 63.491 61.300 0.126 0.000 1.326 104 I CB -0.535 37.600 38.000 0.224 0.000 1.028 104 I HN 0.365 nan 8.210 nan 0.000 0.412 105 K N 0.583 121.048 120.400 0.108 0.000 2.025 105 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 105 K C 2.387 179.105 176.600 0.196 0.000 1.049 105 K CA 1.789 58.150 56.287 0.123 0.000 0.933 105 K CB -0.133 32.273 32.500 -0.156 0.000 0.714 105 K HN 0.135 nan 8.250 nan 0.000 0.438 106 S N -0.413 115.329 115.700 0.069 0.000 2.359 106 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 106 S C 1.961 176.720 174.600 0.264 0.000 1.035 106 S CA 1.052 59.316 58.200 0.107 0.000 1.018 106 S CB -0.435 62.761 63.200 -0.008 0.000 0.876 106 S HN 0.409 nan 8.310 nan 0.000 0.448 107 Y N 1.040 121.387 120.300 0.078 0.000 2.165 107 Y HA -0.027 4.523 4.550 -0.000 0.000 0.286 107 Y C 2.335 178.264 175.900 0.048 0.000 1.155 107 Y CA 0.675 58.804 58.100 0.049 0.000 1.164 107 Y CB -1.265 37.226 38.460 0.052 0.000 0.978 107 Y HN 0.313 nan 8.280 nan 0.000 0.513 108 L N -0.953 120.429 121.223 0.266 0.000 2.056 108 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 108 L C 2.248 179.168 176.870 0.083 0.000 1.078 108 L CA 1.424 56.353 54.840 0.147 0.000 0.749 108 L CB -1.198 40.911 42.059 0.082 0.000 0.901 108 L HN 0.096 nan 8.230 nan 0.000 0.433 109 F N 0.307 120.196 119.950 -0.102 0.000 2.095 109 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 109 F C 2.498 178.147 175.800 -0.253 0.000 1.104 109 F CA 2.116 59.820 58.000 -0.493 0.000 1.232 109 F CB -0.311 38.415 39.000 -0.457 0.000 0.987 109 F HN 0.254 nan 8.300 nan 0.000 0.475 110 Q N -0.147 119.618 119.800 -0.058 0.000 2.083 110 Q HA -0.147 4.193 4.340 -0.000 0.000 0.198 110 Q C 2.318 178.227 176.000 -0.152 0.000 0.969 110 Q CA 1.695 57.436 55.803 -0.104 0.000 0.838 110 Q CB -0.314 28.435 28.738 0.017 0.000 0.900 110 Q HN 0.446 nan 8.270 nan 0.000 0.436 111 L N 0.371 121.520 121.223 -0.124 0.000 2.046 111 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 111 L C 2.291 179.055 176.870 -0.176 0.000 1.077 111 L CA 0.970 55.725 54.840 -0.142 0.000 0.747 111 L CB -0.447 41.544 42.059 -0.112 0.000 0.896 111 L HN 0.230 nan 8.230 nan 0.000 0.432 112 L N -0.809 120.286 121.223 -0.213 0.000 2.046 112 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 112 L C 2.759 179.470 176.870 -0.265 0.000 1.077 112 L CA 1.307 56.014 54.840 -0.221 0.000 0.747 112 L CB -0.424 41.481 42.059 -0.257 0.000 0.896 112 L HN 0.346 nan 8.230 nan 0.000 0.432 113 Q N -0.529 119.051 119.800 -0.366 0.000 2.050 113 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 113 Q C 2.289 178.080 176.000 -0.348 0.000 0.980 113 Q CA 1.540 57.159 55.803 -0.306 0.000 0.840 113 Q CB -0.422 28.158 28.738 -0.262 0.000 0.898 113 Q HN 0.615 nan 8.270 nan 0.000 0.424 114 G N 0.851 109.453 108.800 -0.329 0.000 2.440 114 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 114 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 114 G C 1.331 176.082 174.900 -0.248 0.000 1.154 114 G CA 0.642 45.511 45.100 -0.386 0.000 0.767 114 G HN 0.228 nan 8.290 nan 0.000 0.552 115 L N 1.124 122.221 121.223 -0.210 0.000 2.109 115 L HA 0.321 4.661 4.340 -0.000 0.000 0.207 115 L C 3.071 179.792 176.870 -0.248 0.000 1.086 115 L CA 1.712 56.403 54.840 -0.248 0.000 0.760 115 L CB -0.698 41.231 42.059 -0.216 0.000 0.910 115 L HN 0.235 nan 8.230 nan 0.000 0.437 116 A N -0.786 121.970 122.820 -0.108 0.000 1.865 116 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 116 A C 2.294 179.897 177.584 0.032 0.000 1.191 116 A CA 2.061 54.102 52.037 0.008 0.000 0.623 116 A CB -1.278 17.726 19.000 0.007 0.000 0.826 116 A HN 0.472 nan 8.150 nan 0.000 0.444 117 F N 0.391 120.218 119.950 -0.206 0.000 2.120 117 F HA -0.287 4.240 4.527 -0.000 0.000 0.300 117 F C 2.593 178.328 175.800 -0.109 0.000 1.095 117 F CA 1.783 59.661 58.000 -0.203 0.000 1.249 117 F CB -0.488 38.211 39.000 -0.500 0.000 0.995 117 F HN 0.331 nan 8.300 nan 0.000 0.480 118 C N -0.453 118.871 119.300 0.041 0.000 2.432 118 C HA -0.212 4.248 4.460 -0.000 0.000 0.277 118 C C 2.741 177.846 174.990 0.191 0.000 1.249 118 C CA 1.193 60.264 59.018 0.088 0.000 1.725 118 C CB -1.467 26.308 27.740 0.059 0.000 2.028 118 C HN 0.497 nan 8.230 nan 0.000 0.477 119 H N 0.111 119.299 119.070 0.197 0.000 2.363 119 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 119 H C 2.533 177.983 175.328 0.203 0.000 1.074 119 H CA 1.536 57.753 56.048 0.282 0.000 1.354 119 H CB -0.904 28.988 29.762 0.217 0.000 1.397 119 H HN 0.336 nan 8.280 nan 0.000 0.516 120 S N 0.226 116.064 115.700 0.228 0.000 2.407 120 S HA -0.189 4.281 4.470 -0.000 0.000 0.235 120 S C 0.818 175.408 174.600 -0.016 0.000 1.036 120 S CA 1.373 59.626 58.200 0.089 0.000 1.013 120 S CB -0.218 63.011 63.200 0.049 0.000 0.820 120 S HN 0.554 nan 8.310 nan 0.000 0.476 121 H N 0.172 119.143 119.070 -0.164 0.000 2.503 121 H HA 0.311 4.867 4.556 -0.000 0.000 0.296 121 H C 0.589 175.812 175.328 -0.174 0.000 1.097 121 H CA -0.057 55.876 56.048 -0.191 0.000 1.055 121 H CB -0.113 29.520 29.762 -0.215 0.000 1.580 121 H HN 0.302 nan 8.280 nan 0.000 0.546 122 R N -2.032 118.357 120.500 -0.185 0.000 3.722 122 R HA -0.170 4.170 4.340 -0.000 0.000 0.284 122 R C -1.238 174.894 176.300 -0.281 0.000 1.165 122 R CA 0.803 56.468 56.100 -0.725 0.000 0.779 122 R CB -3.287 26.495 30.300 -0.864 0.000 1.179 122 R HN 0.104 nan 8.270 nan 0.000 0.491 123 V N 0.898 120.930 119.914 0.197 0.000 2.481 123 V HA 0.457 4.577 4.120 -0.000 0.000 0.286 123 V C 0.851 177.286 176.094 0.570 0.000 1.042 123 V CA -0.786 61.717 62.300 0.337 0.000 0.928 123 V CB 1.642 33.629 31.823 0.274 0.000 0.986 123 V HN 0.261 nan 8.190 nan 0.000 0.462 124 L N 3.715 125.221 121.223 0.471 0.000 2.295 124 L HA 0.457 4.797 4.340 -0.000 0.000 0.285 124 L C 1.291 178.299 176.870 0.231 0.000 1.035 124 L CA -0.588 54.473 54.840 0.368 0.000 0.806 124 L CB 1.319 43.501 42.059 0.204 0.000 1.214 124 L HN 0.738 nan 8.230 nan 0.000 0.426 125 H N 4.393 123.525 119.070 0.103 0.000 2.343 125 H HA 0.038 4.594 4.556 -0.000 0.000 0.303 125 H C 0.712 175.989 175.328 -0.084 0.000 1.068 125 H CA 1.252 57.237 56.048 -0.105 0.000 1.359 125 H CB 0.564 30.160 29.762 -0.277 0.000 1.402 125 H HN 0.596 nan 8.280 nan 0.000 0.515 126 R N -0.198 120.407 120.500 0.175 0.000 4.000 126 R HA -0.194 4.146 4.340 -0.000 0.000 0.362 126 R C -0.602 175.758 176.300 0.099 0.000 1.183 126 R CA 1.131 57.294 56.100 0.106 0.000 1.011 126 R CB -1.685 28.652 30.300 0.062 0.000 1.501 126 R HN 0.316 nan 8.270 nan 0.000 0.553 127 D N 0.079 120.635 120.400 0.260 0.000 3.118 127 D HA 0.225 4.865 4.640 -0.000 0.000 0.352 127 D C -0.673 175.641 176.300 0.023 0.000 1.498 127 D CA -0.194 53.886 54.000 0.133 0.000 0.759 127 D CB 0.397 41.229 40.800 0.053 0.000 1.251 127 D HN 0.087 nan 8.370 nan 0.000 0.504 128 L N 2.170 123.329 121.223 -0.106 0.000 2.385 128 L HA 0.300 4.640 4.340 -0.000 0.000 0.281 128 L C 0.381 177.027 176.870 -0.373 0.000 1.106 128 L CA 0.352 54.995 54.840 -0.329 0.000 0.856 128 L CB 0.110 41.998 42.059 -0.286 0.000 1.186 128 L HN 0.079 nan 8.230 nan 0.000 0.453 129 K N 2.860 122.991 120.400 -0.449 0.000 2.568 129 K HA 0.441 4.761 4.320 -0.000 0.000 0.273 129 K C -2.808 173.545 176.600 -0.412 0.000 0.951 129 K CA -1.553 54.313 56.287 -0.701 0.000 0.854 129 K CB 1.924 34.037 32.500 -0.646 0.000 1.424 129 K HN -0.139 nan 8.250 nan 0.000 0.427 130 P HA -0.266 nan 4.420 nan 0.000 0.216 130 P C 0.820 178.047 177.300 -0.122 0.000 1.150 130 P CA 1.440 64.452 63.100 -0.147 0.000 0.843 130 P CB 0.099 31.783 31.700 -0.027 0.000 0.787 131 Q N -1.448 118.279 119.800 -0.121 0.000 2.369 131 Q HA -0.051 4.289 4.340 -0.000 0.000 0.206 131 Q C 0.710 176.637 176.000 -0.122 0.000 0.963 131 Q CA 1.120 56.864 55.803 -0.098 0.000 0.894 131 Q CB -1.041 27.649 28.738 -0.080 0.000 0.965 131 Q HN 0.318 nan 8.270 nan 0.000 0.475 132 N N 0.544 119.153 118.700 -0.151 0.000 2.276 132 N HA 0.242 4.982 4.740 -0.000 0.000 0.212 132 N C -0.620 174.786 175.510 -0.173 0.000 1.127 132 N CA 0.135 53.098 53.050 -0.146 0.000 0.834 132 N CB 0.553 38.964 38.487 -0.125 0.000 1.014 132 N HN 0.219 nan 8.380 nan 0.000 0.491 133 L N 1.161 122.278 121.223 -0.178 0.000 2.342 133 L HA 0.482 4.822 4.340 -0.000 0.000 0.276 133 L C -0.446 176.311 176.870 -0.188 0.000 0.997 133 L CA -0.463 54.261 54.840 -0.193 0.000 0.838 133 L CB 1.704 43.636 42.059 -0.212 0.000 1.224 133 L HN -0.247 nan 8.230 nan 0.000 0.416 134 L N 4.855 125.963 121.223 -0.190 0.000 2.344 134 L HA 0.681 5.021 4.340 -0.000 0.000 0.272 134 L C -0.151 176.581 176.870 -0.229 0.000 1.035 134 L CA -0.807 53.913 54.840 -0.199 0.000 0.807 134 L CB 1.948 43.885 42.059 -0.203 0.000 1.237 134 L HN 0.555 nan 8.230 nan 0.000 0.442 135 I N -0.737 119.703 120.570 -0.218 0.000 2.828 135 I HA 0.614 4.784 4.170 -0.000 0.000 0.302 135 I C -1.144 174.911 176.117 -0.103 0.000 1.101 135 I CA -0.767 60.402 61.300 -0.219 0.000 1.031 135 I CB 2.252 40.069 38.000 -0.306 0.000 1.231 135 I HN 0.622 nan 8.210 nan 0.000 0.427 136 N N 1.160 119.836 118.700 -0.040 0.000 2.619 136 N HA 0.411 5.151 4.740 -0.000 0.000 0.294 136 N C 0.427 175.953 175.510 0.028 0.000 1.279 136 N CA -0.133 52.991 53.050 0.124 0.000 0.867 136 N CB 0.801 39.367 38.487 0.131 0.000 1.329 136 N HN 0.736 nan 8.380 nan 0.000 0.557 137 T N -3.721 110.823 114.554 -0.017 0.000 3.067 137 T HA -0.041 4.309 4.350 -0.000 0.000 0.261 137 T C 0.670 175.331 174.700 -0.064 0.000 1.110 137 T CA 0.665 62.681 62.100 -0.141 0.000 1.113 137 T CB -0.415 68.271 68.868 -0.303 0.000 0.917 137 T HN 0.760 nan 8.240 nan 0.000 0.499 138 E N 1.296 121.488 120.200 -0.014 0.000 2.411 138 E HA 0.397 4.747 4.350 -0.000 0.000 0.204 138 E C 1.162 177.761 176.600 -0.001 0.000 1.059 138 E CA 0.020 56.416 56.400 -0.007 0.000 1.112 138 E CB -0.456 29.249 29.700 0.009 0.000 1.168 138 E HN 0.502 nan 8.360 nan 0.000 0.445 139 G N 0.242 109.043 108.800 0.001 0.000 2.175 139 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 139 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 139 G C 0.362 175.335 174.900 0.121 0.000 0.982 139 G CA -0.063 45.061 45.100 0.041 0.000 0.641 139 G HN 0.725 nan 8.290 nan 0.000 0.527 140 A N -0.299 122.553 122.820 0.054 0.000 2.293 140 A HA 0.857 5.177 4.320 -0.000 0.000 0.302 140 A C -0.080 177.448 177.584 -0.092 0.000 1.119 140 A CA -0.098 51.947 52.037 0.014 0.000 0.823 140 A CB 1.081 20.072 19.000 -0.015 0.000 1.097 140 A HN 1.269 nan 8.150 nan 0.000 0.491 141 I N 0.417 120.892 120.570 -0.159 0.000 2.647 141 I HA 0.533 4.703 4.170 -0.000 0.000 0.295 141 I C -0.962 175.044 176.117 -0.184 0.000 1.078 141 I CA -0.635 60.476 61.300 -0.315 0.000 1.048 141 I CB 1.855 39.466 38.000 -0.647 0.000 1.239 141 I HN 0.683 nan 8.210 nan 0.000 0.421 142 K N 7.443 127.739 120.400 -0.174 0.000 2.482 142 K HA 0.510 4.830 4.320 -0.000 0.000 0.251 142 K C -1.379 175.170 176.600 -0.087 0.000 0.936 142 K CA -0.704 55.525 56.287 -0.097 0.000 0.791 142 K CB 2.362 34.821 32.500 -0.068 0.000 1.213 142 K HN 0.503 nan 8.250 nan 0.000 0.428 143 L N 2.575 123.777 121.223 -0.034 0.000 2.455 143 L HA 0.373 4.713 4.340 -0.000 0.000 0.272 143 L C 0.310 177.299 176.870 0.199 0.000 1.174 143 L CA 0.051 54.882 54.840 -0.015 0.000 0.869 143 L CB 0.465 42.525 42.059 0.002 0.000 1.130 143 L HN 0.751 nan 8.230 nan 0.000 0.474 144 A N 1.982 124.870 122.820 0.114 0.000 2.524 144 A HA 0.539 4.859 4.320 -0.000 0.000 0.286 144 A C -0.670 177.006 177.584 0.154 0.000 1.203 144 A CA -0.521 51.628 52.037 0.186 0.000 0.736 144 A CB 1.072 20.049 19.000 -0.039 0.000 1.322 144 A HN 0.734 nan 8.150 nan 0.000 0.424 145 D N -1.646 118.816 120.400 0.103 0.000 3.666 145 D HA -0.172 4.467 4.640 -0.000 0.000 0.220 145 D C -0.640 175.650 176.300 -0.016 0.000 1.105 145 D CA 0.851 54.882 54.000 0.053 0.000 1.111 145 D CB -0.994 39.779 40.800 -0.046 0.000 0.790 145 D HN 0.427 nan 8.370 nan 0.000 0.389 146 F N 1.207 121.096 119.950 -0.102 0.000 2.641 146 F HA 0.365 4.892 4.527 -0.000 0.000 0.302 146 F C 2.326 178.043 175.800 -0.139 0.000 1.098 146 F CA 0.155 58.034 58.000 -0.202 0.000 1.318 146 F CB 0.432 39.379 39.000 -0.089 0.000 1.035 146 F HN 0.430 nan 8.300 nan 0.000 0.551 147 G N 0.083 108.911 108.800 0.047 0.000 2.501 147 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 147 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 147 G C 1.383 176.278 174.900 -0.009 0.000 1.114 147 G CA 0.719 45.837 45.100 0.030 0.000 0.757 147 G HN 0.408 nan 8.290 nan 0.000 0.559 148 L N 0.086 121.262 121.223 -0.080 0.000 2.808 148 L HA 0.418 4.758 4.340 -0.000 0.000 0.246 148 L C 1.450 178.266 176.870 -0.090 0.000 1.153 148 L CA -0.518 54.279 54.840 -0.071 0.000 0.956 148 L CB 0.295 42.312 42.059 -0.069 0.000 1.270 148 L HN 0.192 nan 8.230 nan 0.000 0.528 149 A N 1.564 124.316 122.820 -0.113 0.000 2.346 149 A HA 0.596 4.915 4.320 -0.000 0.000 0.252 149 A C 0.217 177.810 177.584 0.015 0.000 1.089 149 A CA -0.038 51.967 52.037 -0.054 0.000 0.797 149 A CB 0.429 19.456 19.000 0.044 0.000 1.047 149 A HN 0.497 nan 8.150 nan 0.000 0.494 150 R N -0.520 120.000 120.500 0.034 0.000 2.680 150 R HA 0.674 5.014 4.340 -0.000 0.000 0.269 150 R C -0.740 175.582 176.300 0.036 0.000 1.026 150 R CA -0.099 56.000 56.100 -0.002 0.000 0.889 150 R CB 1.192 31.435 30.300 -0.095 0.000 1.241 150 R HN 1.091 nan 8.270 nan 0.000 0.463 151 A N 2.482 125.305 122.820 0.006 0.000 2.401 151 A HA 0.529 4.849 4.320 -0.000 0.000 0.259 151 A C -0.531 177.048 177.584 -0.008 0.000 1.103 151 A CA -0.461 51.575 52.037 -0.001 0.000 0.789 151 A CB -0.263 18.716 19.000 -0.036 0.000 1.035 151 A HN 0.595 nan 8.150 nan 0.000 0.491 152 F N 1.034 120.948 119.950 -0.060 0.000 2.538 152 F HA 0.793 5.320 4.527 -0.000 0.000 0.325 152 F C 0.507 176.345 175.800 0.064 0.000 1.066 152 F CA -0.807 57.176 58.000 -0.028 0.000 0.946 152 F CB 0.881 39.880 39.000 -0.002 0.000 1.199 152 F HN 0.667 nan 8.300 nan 0.000 0.473 153 G N 0.725 109.710 108.800 0.308 0.000 2.580 153 G HA2 0.528 4.488 3.960 -0.000 0.000 0.278 153 G HA3 0.528 4.488 3.960 -0.000 0.000 0.278 153 G C -1.518 173.475 174.900 0.156 0.000 1.212 153 G CA -0.851 44.328 45.100 0.132 0.000 0.939 153 G HN 0.690 nan 8.290 nan 0.000 0.513 154 V N 2.416 122.362 119.914 0.053 0.000 2.444 154 V HA 0.380 4.500 4.120 -0.000 0.000 0.294 154 V C -1.322 174.776 176.094 0.006 0.000 1.022 154 V CA -0.932 61.399 62.300 0.052 0.000 0.850 154 V CB 1.225 33.061 31.823 0.022 0.000 0.992 154 V HN 0.840 nan 8.190 nan 0.000 0.426 155 P HA 0.458 nan 4.420 nan 0.000 0.279 155 P C -0.325 176.947 177.300 -0.048 0.000 1.282 155 P CA -0.346 62.739 63.100 -0.025 0.000 0.788 155 P CB 0.747 32.393 31.700 -0.089 0.000 1.139 156 V N -2.013 117.851 119.914 -0.083 0.000 3.096 156 V HA 0.314 4.434 4.120 -0.000 0.000 0.306 156 V C 0.747 176.576 176.094 -0.442 0.000 1.088 156 V CA -0.424 61.795 62.300 -0.134 0.000 1.129 156 V CB -0.074 31.677 31.823 -0.120 0.000 1.014 156 V HN 0.710 nan 8.190 nan 0.000 0.486 157 R N 0.863 121.054 120.500 -0.516 0.000 2.893 157 R HA 0.491 4.831 4.340 -0.000 0.000 0.245 157 R C -0.209 175.718 176.300 -0.622 0.000 1.192 157 R CA -0.659 55.147 56.100 -0.490 0.000 1.077 157 R CB 1.706 31.840 30.300 -0.277 0.000 1.253 157 R HN 0.862 nan 8.270 nan 0.000 0.505 158 T N 1.748 116.188 114.554 -0.190 0.000 2.870 158 T HA 0.228 4.578 4.350 -0.000 0.000 0.300 158 T C -1.054 173.420 174.700 -0.376 0.000 0.989 158 T CA 0.477 62.467 62.100 -0.184 0.000 1.139 158 T CB 0.046 68.907 68.868 -0.012 0.000 0.920 158 T HN 0.231 nan 8.240 nan 0.000 0.537 162 E N 2.489 122.708 120.200 0.033 0.000 2.053 162 E HA 0.333 4.683 4.350 -0.000 0.000 0.297 162 E C -0.770 175.796 176.600 -0.056 0.000 1.173 162 E CA 0.144 56.520 56.400 -0.040 0.000 1.219 162 E CB 0.911 30.635 29.700 0.041 0.000 1.103 162 E HN 0.138 nan 8.360 nan 0.000 0.476 163 V N 1.453 121.282 119.914 -0.142 0.000 2.932 163 V HA 0.465 4.585 4.120 -0.000 0.000 0.307 163 V C -1.133 174.881 176.094 -0.132 0.000 1.147 163 V CA -0.900 61.334 62.300 -0.109 0.000 0.951 163 V CB 2.005 33.777 31.823 -0.084 0.000 1.031 163 V HN 0.243 nan 8.190 nan 0.000 0.426 164 V N 3.577 123.454 119.914 -0.062 0.000 3.424 164 V HA -0.157 3.963 4.120 -0.000 0.000 0.491 164 V C 0.199 176.305 176.094 0.020 0.000 0.682 164 V CA 0.606 62.901 62.300 -0.008 0.000 2.038 164 V CB -1.222 30.601 31.823 0.000 0.000 2.479 164 V HN 1.128 nan 8.190 nan 0.000 0.504 165 T N 6.718 121.313 114.554 0.068 0.000 2.831 165 T HA 0.168 4.518 4.350 -0.000 0.000 0.291 165 T C 1.124 175.904 174.700 0.135 0.000 0.981 165 T CA 0.439 62.589 62.100 0.083 0.000 1.174 165 T CB 0.685 69.627 68.868 0.123 0.000 0.929 165 T HN 0.891 nan 8.240 nan 0.000 0.532 166 L N 4.085 125.327 121.223 0.032 0.000 2.064 166 L HA -0.211 4.129 4.340 -0.000 0.000 0.234 166 L C 1.889 178.872 176.870 0.188 0.000 1.103 166 L CA 2.209 57.085 54.840 0.059 0.000 0.824 166 L CB -0.887 41.174 42.059 0.004 0.000 0.919 166 L HN 0.799 nan 8.230 nan 0.000 0.447 167 W N -1.438 119.828 121.300 -0.056 0.000 2.468 167 W HA -0.138 4.521 4.660 -0.000 0.000 0.262 167 W C 1.855 178.153 176.519 -0.368 0.000 1.241 167 W CA 0.593 57.778 57.345 -0.268 0.000 1.232 167 W CB -1.138 28.006 29.460 -0.526 0.000 1.124 167 W HN 0.342 nan 8.180 nan 0.000 0.597 168 Y N -0.767 119.752 120.300 0.365 0.000 2.681 168 Y HA 0.291 4.841 4.550 -0.000 0.000 0.267 168 Y C 1.034 177.162 175.900 0.380 0.000 1.166 168 Y CA -0.549 57.757 58.100 0.343 0.000 1.209 168 Y CB -0.265 38.322 38.460 0.212 0.000 1.161 168 Y HN -0.328 nan 8.280 nan 0.000 0.534 169 R N 1.467 122.184 120.500 0.361 0.000 2.346 169 R HA 0.710 5.050 4.340 -0.000 0.000 0.311 169 R C -0.092 176.158 176.300 -0.084 0.000 0.983 169 R CA -0.510 55.676 56.100 0.143 0.000 0.880 169 R CB 0.787 31.108 30.300 0.035 0.000 1.100 169 R HN 0.235 nan 8.270 nan 0.000 0.453 170 A N 5.444 128.048 122.820 -0.361 0.000 2.386 170 A HA 0.284 4.604 4.320 -0.000 0.000 0.248 170 A C -1.806 175.395 177.584 -0.639 0.000 1.082 170 A CA -1.376 50.055 52.037 -1.011 0.000 0.789 170 A CB 0.193 18.811 19.000 -0.636 0.000 1.025 170 A HN 0.671 nan 8.150 nan 0.000 0.490 171 P HA -0.186 nan 4.420 nan 0.000 0.218 171 P C 1.294 178.685 177.300 0.151 0.000 1.148 171 P CA 1.547 64.568 63.100 -0.131 0.000 0.822 171 P CB 0.082 31.885 31.700 0.172 0.000 0.784 172 E N 0.374 120.663 120.200 0.149 0.000 2.110 172 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 172 E C 1.920 178.625 176.600 0.175 0.000 0.988 172 E CA 1.251 57.834 56.400 0.305 0.000 0.804 172 E CB -1.231 28.646 29.700 0.296 0.000 0.745 172 E HN 0.284 nan 8.360 nan 0.000 0.458 173 I N 1.073 121.663 120.570 0.034 0.000 2.286 173 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 173 I C 2.725 178.890 176.117 0.080 0.000 1.104 173 I CA 0.760 62.058 61.300 -0.003 0.000 1.397 173 I CB -0.278 37.587 38.000 -0.225 0.000 1.072 173 I HN 0.001 nan 8.210 nan 0.000 0.417 174 L N 0.238 121.476 121.223 0.024 0.000 2.079 174 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 174 L C 2.141 179.091 176.870 0.134 0.000 1.081 174 L CA 1.331 56.200 54.840 0.050 0.000 0.752 174 L CB -0.388 41.660 42.059 -0.019 0.000 0.896 174 L HN 0.290 nan 8.230 nan 0.000 0.433 175 L N -0.425 120.902 121.223 0.173 0.000 2.612 175 L HA 0.153 4.493 4.340 -0.000 0.000 0.230 175 L C 1.293 178.250 176.870 0.146 0.000 1.140 175 L CA 0.425 55.379 54.840 0.189 0.000 0.896 175 L CB -0.203 41.980 42.059 0.207 0.000 1.065 175 L HN 0.493 nan 8.230 nan 0.000 0.447 176 G N -0.757 108.147 108.800 0.174 0.000 2.143 176 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.249 176 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.249 176 G C 0.438 175.373 174.900 0.058 0.000 0.981 176 G CA 0.013 45.163 45.100 0.083 0.000 0.665 176 G HN 0.330 nan 8.290 nan 0.000 0.528 177 C N 0.338 119.716 119.300 0.130 0.000 2.597 177 C HA 0.286 4.746 4.460 -0.000 0.000 0.412 177 C C 2.323 177.356 174.990 0.072 0.000 1.348 177 C CA 1.198 60.280 59.018 0.107 0.000 1.769 177 C CB 0.513 28.372 27.740 0.197 0.000 2.641 177 C HN 0.618 nan 8.230 nan 0.000 0.612 178 K N 1.929 122.272 120.400 -0.096 0.000 2.007 178 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 178 K C -0.380 176.074 176.600 -0.244 0.000 1.047 178 K CA 1.371 57.477 56.287 -0.302 0.000 0.937 178 K CB -0.025 32.066 32.500 -0.682 0.000 0.718 178 K HN 0.720 nan 8.250 nan 0.000 0.438 179 Y N 0.469 120.796 120.300 0.045 0.000 2.331 179 Y HA 0.239 4.789 4.550 -0.000 0.000 0.338 179 Y C -0.525 175.433 175.900 0.097 0.000 0.992 179 Y CA -1.478 56.603 58.100 -0.032 0.000 1.121 179 Y CB 0.735 39.156 38.460 -0.066 0.000 1.184 179 Y HN 0.030 nan 8.280 nan 0.000 0.469 180 Y N -0.594 119.829 120.300 0.204 0.000 2.536 180 Y HA 0.861 5.411 4.550 -0.000 0.000 0.347 180 Y C -0.255 175.694 175.900 0.081 0.000 1.000 180 Y CA -1.110 57.069 58.100 0.133 0.000 1.051 180 Y CB 1.838 40.370 38.460 0.120 0.000 1.259 180 Y HN 0.520 nan 8.280 nan 0.000 0.468 181 S N -0.255 115.527 115.700 0.136 0.000 4.163 181 S HA 0.246 4.716 4.470 -0.000 0.000 0.246 181 S C 1.156 175.651 174.600 -0.174 0.000 1.069 181 S CA 0.065 58.188 58.200 -0.129 0.000 1.544 181 S CB 0.338 63.415 63.200 -0.205 0.000 1.166 181 S HN 0.973 nan 8.310 nan 0.000 0.747 182 T N 0.579 114.898 114.554 -0.392 0.000 2.962 182 T HA 0.125 4.475 4.350 -0.000 0.000 0.270 182 T C 1.741 176.322 174.700 -0.198 0.000 1.088 182 T CA 1.301 63.067 62.100 -0.557 0.000 1.127 182 T CB -0.745 67.633 68.868 -0.818 0.000 0.883 182 T HN 0.606 nan 8.240 nan 0.000 0.493 183 A N 2.003 124.784 122.820 -0.064 0.000 1.972 183 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 183 A C 2.688 180.347 177.584 0.126 0.000 1.169 183 A CA 1.750 53.818 52.037 0.051 0.000 0.635 183 A CB -1.166 17.860 19.000 0.044 0.000 0.810 183 A HN 0.815 nan 8.150 nan 0.000 0.446 184 V N -1.521 118.458 119.914 0.108 0.000 2.490 184 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 184 V C 1.722 177.937 176.094 0.200 0.000 1.061 184 V CA 2.661 65.036 62.300 0.125 0.000 1.064 184 V CB -0.775 31.070 31.823 0.036 0.000 0.670 184 V HN 0.409 nan 8.190 nan 0.000 0.461 185 D N 0.582 121.103 120.400 0.201 0.000 2.117 185 D HA -0.052 4.588 4.640 -0.000 0.000 0.198 185 D C 2.170 178.602 176.300 0.220 0.000 0.982 185 D CA 1.589 55.725 54.000 0.228 0.000 0.828 185 D CB -0.129 40.879 40.800 0.348 0.000 0.967 185 D HN 0.447 nan 8.370 nan 0.000 0.464 186 I N 0.277 120.988 120.570 0.236 0.000 2.394 186 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 186 I C 2.306 178.562 176.117 0.231 0.000 1.136 186 I CA 0.574 61.997 61.300 0.205 0.000 1.425 186 I CB -0.851 37.261 38.000 0.186 0.000 1.079 186 I HN 0.290 nan 8.210 nan 0.000 0.425 187 W N 2.066 123.420 121.300 0.089 0.000 2.379 187 W HA -0.199 4.461 4.660 -0.000 0.000 0.307 187 W C 2.496 179.100 176.519 0.142 0.000 1.200 187 W CA 1.569 58.974 57.345 0.099 0.000 1.297 187 W CB -0.231 29.276 29.460 0.078 0.000 1.140 187 W HN 0.068 nan 8.180 nan 0.000 0.507 188 S N 1.594 117.511 115.700 0.361 0.000 2.365 188 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 188 S C 1.980 176.656 174.600 0.127 0.000 1.039 188 S CA 1.776 60.140 58.200 0.275 0.000 1.033 188 S CB -0.925 62.400 63.200 0.209 0.000 0.887 188 S HN 0.245 nan 8.310 nan 0.000 0.447 189 L N 0.890 122.158 121.223 0.075 0.000 2.042 189 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 189 L C 2.793 179.697 176.870 0.057 0.000 1.076 189 L CA 1.627 56.492 54.840 0.042 0.000 0.749 189 L CB -1.683 40.394 42.059 0.029 0.000 0.893 189 L HN 0.467 nan 8.230 nan 0.000 0.432 190 G N -0.376 108.424 108.800 -0.000 0.000 2.529 190 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 190 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 190 G C 1.655 176.469 174.900 -0.143 0.000 1.177 190 G CA 1.166 46.217 45.100 -0.082 0.000 0.773 190 G HN 0.440 nan 8.290 nan 0.000 0.573 191 C N 0.302 119.492 119.300 -0.182 0.000 2.413 191 C HA 0.022 4.482 4.460 -0.000 0.000 0.277 191 C C 2.821 177.822 174.990 0.018 0.000 1.265 191 C CA 0.523 59.462 59.018 -0.131 0.000 1.752 191 C CB -1.011 26.762 27.740 0.055 0.000 1.998 191 C HN 0.471 nan 8.230 nan 0.000 0.489 192 I N -0.243 120.401 120.570 0.125 0.000 2.546 192 I HA -0.134 4.036 4.170 -0.000 0.000 0.255 192 I C 2.367 178.576 176.117 0.154 0.000 1.163 192 I CA 1.190 62.574 61.300 0.140 0.000 1.457 192 I CB -0.431 37.608 38.000 0.065 0.000 1.092 192 I HN 0.283 nan 8.210 nan 0.000 0.434 193 F N 2.163 122.078 119.950 -0.058 0.000 2.128 193 F HA -0.041 4.486 4.527 0.000 0.000 0.295 193 F C 2.470 178.190 175.800 -0.134 0.000 1.100 193 F CA 1.116 59.075 58.000 -0.069 0.000 1.260 193 F CB -0.842 38.098 39.000 -0.100 0.000 1.009 193 F HN -0.016 nan 8.300 nan 0.000 0.476 194 A N 0.216 122.828 122.820 -0.346 0.000 1.892 194 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 194 A C 2.274 179.678 177.584 -0.300 0.000 1.188 194 A CA 2.049 53.785 52.037 -0.501 0.000 0.631 194 A CB -1.206 17.470 19.000 -0.541 0.000 0.822 194 A HN 0.573 nan 8.150 nan 0.000 0.447 195 E N -0.807 119.298 120.200 -0.159 0.000 2.153 195 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 195 E C 2.025 178.610 176.600 -0.024 0.000 0.988 195 E CA 1.207 57.560 56.400 -0.078 0.000 0.811 195 E CB -0.185 29.533 29.700 0.029 0.000 0.746 195 E HN 0.682 nan 8.360 nan 0.000 0.466 196 M N -0.218 119.407 119.600 0.042 0.000 2.229 196 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 196 M C 2.100 178.414 176.300 0.023 0.000 1.063 196 M CA 0.831 56.187 55.300 0.092 0.000 1.114 196 M CB 0.190 32.924 32.600 0.224 0.000 1.387 196 M HN 0.088 nan 8.290 nan 0.000 0.420 197 V N -0.274 119.605 119.914 -0.057 0.000 2.591 197 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 197 V C 2.374 178.397 176.094 -0.119 0.000 1.053 197 V CA 2.100 64.337 62.300 -0.104 0.000 1.068 197 V CB -0.959 30.722 31.823 -0.238 0.000 0.689 197 V HN 0.616 nan 8.190 nan 0.000 0.462 198 T N -3.751 110.718 114.554 -0.142 0.000 2.990 198 T HA 0.160 4.510 4.350 -0.000 0.000 0.249 198 T C 1.192 175.827 174.700 -0.108 0.000 1.039 198 T CA 0.318 62.336 62.100 -0.137 0.000 1.036 198 T CB 0.160 68.922 68.868 -0.177 0.000 0.994 198 T HN 0.301 nan 8.240 nan 0.000 0.489 199 R N 0.176 120.621 120.500 -0.093 0.000 3.963 199 R HA -0.105 4.235 4.340 -0.000 0.000 0.394 199 R C -0.340 175.918 176.300 -0.071 0.000 1.131 199 R CA 0.812 56.870 56.100 -0.071 0.000 1.059 199 R CB -1.540 28.713 30.300 -0.078 0.000 1.614 199 R HN 0.477 nan 8.270 nan 0.000 0.546 200 R N 0.092 120.528 120.500 -0.108 0.000 2.711 200 R HA 0.689 5.029 4.340 -0.000 0.000 0.284 200 R C -0.164 176.029 176.300 -0.180 0.000 0.968 200 R CA -0.258 55.762 56.100 -0.135 0.000 0.924 200 R CB 1.608 31.809 30.300 -0.164 0.000 1.162 200 R HN 0.133 nan 8.270 nan 0.000 0.465 201 A N 2.162 124.850 122.820 -0.221 0.000 2.498 201 A HA 0.015 4.335 4.320 -0.000 0.000 0.239 201 A C 0.995 178.307 177.584 -0.453 0.000 1.068 201 A CA -0.254 51.596 52.037 -0.313 0.000 0.766 201 A CB 0.248 18.925 19.000 -0.539 0.000 1.003 201 A HN 0.754 nan 8.150 nan 0.000 0.497 202 L N 1.855 122.766 121.223 -0.521 0.000 2.072 202 L HA 0.207 4.547 4.340 -0.000 0.000 0.205 202 L C -0.032 176.320 176.870 -0.863 0.000 1.079 202 L CA 1.765 56.139 54.840 -0.777 0.000 0.752 202 L CB -0.293 41.133 42.059 -1.054 0.000 0.906 202 L HN 0.565 nan 8.230 nan 0.000 0.436 203 F N 1.326 121.054 119.950 -0.369 0.000 2.691 203 F HA 0.435 4.962 4.527 -0.000 0.000 0.371 203 F C -2.286 173.150 175.800 -0.608 0.000 1.159 203 F CA -2.588 55.202 58.000 -0.351 0.000 1.174 203 F CB 0.546 39.443 39.000 -0.172 0.000 1.419 203 F HN -0.021 nan 8.300 nan 0.000 0.514 204 P HA 0.255 nan 4.420 nan 0.000 0.234 204 P C 0.397 177.375 177.300 -0.536 0.000 1.799 204 P CA 0.113 62.358 63.100 -1.424 0.000 1.118 204 P CB 0.944 31.815 31.700 -1.381 0.000 1.827 205 G N 2.038 110.747 108.800 -0.152 0.000 2.528 205 G HA2 0.367 4.327 3.960 -0.000 0.000 0.289 205 G HA3 0.367 4.327 3.960 -0.000 0.000 0.289 205 G C -0.063 174.995 174.900 0.263 0.000 1.192 205 G CA -0.603 44.542 45.100 0.075 0.000 0.921 205 G HN 0.368 nan 8.290 nan 0.000 0.512 206 D N -2.571 117.910 120.400 0.136 0.000 2.571 206 D HA 0.303 4.943 4.640 -0.000 0.000 0.239 206 D C 0.348 176.677 176.300 0.048 0.000 1.267 206 D CA 0.088 54.162 54.000 0.122 0.000 0.823 206 D CB 0.418 41.276 40.800 0.098 0.000 1.056 206 D HN 0.529 nan 8.370 nan 0.000 0.494 207 S N -1.535 114.179 115.700 0.024 0.000 2.611 207 S HA 0.169 4.639 4.470 -0.000 0.000 0.270 207 S C 0.549 175.121 174.600 -0.046 0.000 1.131 207 S CA -0.919 57.269 58.200 -0.019 0.000 0.826 207 S CB 1.155 64.328 63.200 -0.045 0.000 1.095 207 S HN -0.117 nan 8.310 nan 0.000 0.461 208 E N 0.427 120.594 120.200 -0.055 0.000 2.086 208 E HA -0.191 4.158 4.350 -0.000 0.000 0.200 208 E C 1.670 178.172 176.600 -0.162 0.000 1.012 208 E CA 1.740 58.095 56.400 -0.075 0.000 0.812 208 E CB -0.357 29.319 29.700 -0.041 0.000 0.743 208 E HN 0.599 nan 8.360 nan 0.000 0.453 209 I N 1.709 122.147 120.570 -0.221 0.000 2.500 209 I HA -0.170 4.000 4.170 -0.000 0.000 0.252 209 I C 1.877 177.660 176.117 -0.557 0.000 1.142 209 I CA 1.294 62.324 61.300 -0.449 0.000 1.451 209 I CB -0.101 37.625 38.000 -0.457 0.000 1.093 209 I HN -0.086 nan 8.210 nan 0.000 0.430 210 D N -0.434 119.789 120.400 -0.296 0.000 2.117 210 D HA -0.251 4.389 4.640 -0.000 0.000 0.198 210 D C 2.148 178.367 176.300 -0.135 0.000 0.982 210 D CA 1.132 55.029 54.000 -0.171 0.000 0.828 210 D CB -0.042 40.717 40.800 -0.068 0.000 0.967 210 D HN 0.301 nan 8.370 nan 0.000 0.464 211 Q N 0.093 119.817 119.800 -0.127 0.000 2.077 211 Q HA -0.122 4.218 4.340 -0.000 0.000 0.206 211 Q C 2.237 178.094 176.000 -0.239 0.000 0.989 211 Q CA 1.414 57.149 55.803 -0.114 0.000 0.853 211 Q CB -0.528 28.180 28.738 -0.050 0.000 0.907 211 Q HN 0.403 nan 8.270 nan 0.000 0.418 212 L N -0.875 120.144 121.223 -0.341 0.000 2.012 212 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 212 L C 2.108 178.512 176.870 -0.777 0.000 1.073 212 L CA 1.091 55.559 54.840 -0.621 0.000 0.748 212 L CB -0.417 41.222 42.059 -0.700 0.000 0.891 212 L HN 0.283 nan 8.230 nan 0.000 0.431 213 F N 0.095 119.636 119.950 -0.682 0.000 2.234 213 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 213 F C 2.679 178.194 175.800 -0.474 0.000 1.087 213 F CA 1.022 58.724 58.000 -0.497 0.000 1.340 213 F CB -0.701 38.178 39.000 -0.201 0.000 1.031 213 F HN -0.022 nan 8.300 nan 0.000 0.500 214 R N -0.069 120.331 120.500 -0.166 0.000 2.092 214 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 214 R C 2.240 178.465 176.300 -0.125 0.000 1.119 214 R CA 1.350 57.365 56.100 -0.142 0.000 0.970 214 R CB -0.453 29.817 30.300 -0.051 0.000 0.864 214 R HN 0.246 nan 8.270 nan 0.000 0.440 215 I N 0.050 120.410 120.570 -0.350 0.000 2.179 215 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 215 I C 1.756 177.947 176.117 0.123 0.000 1.088 215 I CA 1.202 62.228 61.300 -0.457 0.000 1.357 215 I CB -0.287 37.427 38.000 -0.477 0.000 1.051 215 I HN 0.035 nan 8.210 nan 0.000 0.409 216 F N 0.865 120.811 119.950 -0.006 0.000 2.126 216 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 216 F C 2.609 178.365 175.800 -0.073 0.000 1.096 216 F CA 1.202 59.259 58.000 0.095 0.000 1.255 216 F CB -1.302 37.798 39.000 0.166 0.000 0.997 216 F HN 0.023 nan 8.300 nan 0.000 0.479 217 R N -0.427 119.885 120.500 -0.313 0.000 2.293 217 R HA -0.110 4.230 4.340 -0.000 0.000 0.219 217 R C 1.440 177.628 176.300 -0.186 0.000 1.091 217 R CA 1.596 57.297 56.100 -0.665 0.000 1.004 217 R CB -0.097 29.657 30.300 -0.908 0.000 0.865 217 R HN 0.254 nan 8.270 nan 0.000 0.469 218 T N -0.692 113.882 114.554 0.033 0.000 3.085 218 T HA 0.151 4.501 4.350 -0.000 0.000 0.241 218 T C 1.202 176.008 174.700 0.176 0.000 0.988 218 T CA 0.188 62.374 62.100 0.143 0.000 1.117 218 T CB 0.329 69.393 68.868 0.327 0.000 0.978 218 T HN 0.095 nan 8.240 nan 0.000 0.454 219 L N 1.095 122.465 121.223 0.245 0.000 2.667 219 L HA 0.457 4.797 4.340 -0.000 0.000 0.232 219 L C 1.043 178.094 176.870 0.302 0.000 1.138 219 L CA -0.365 54.605 54.840 0.218 0.000 0.921 219 L CB -0.372 41.776 42.059 0.149 0.000 1.180 219 L HN 0.411 nan 8.230 nan 0.000 0.487 220 G N 0.306 109.275 108.800 0.280 0.000 2.716 220 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 220 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 220 G C -0.258 174.757 174.900 0.192 0.000 1.337 220 G CA -0.813 44.431 45.100 0.240 0.000 0.829 220 G HN -0.020 nan 8.290 nan 0.000 0.599 221 T N 4.774 119.356 114.554 0.047 0.000 2.834 221 T HA 0.493 4.843 4.350 -0.000 0.000 0.298 221 T C -1.369 173.081 174.700 -0.417 0.000 0.966 221 T CA 0.083 61.959 62.100 -0.373 0.000 1.141 221 T CB 1.197 69.924 68.868 -0.236 0.000 0.905 221 T HN 0.636 nan 8.240 nan 0.000 0.535 222 P HA 0.314 nan 4.420 nan 0.000 0.275 222 P C -1.019 176.134 177.300 -0.244 0.000 1.228 222 P CA -0.428 62.343 63.100 -0.548 0.000 0.786 222 P CB 0.748 31.925 31.700 -0.872 0.000 0.927 223 D N -0.776 119.554 120.400 -0.117 0.000 2.592 223 D HA 0.183 4.823 4.640 -0.000 0.000 0.263 223 D C 0.837 177.099 176.300 -0.063 0.000 1.132 223 D CA -0.730 53.213 54.000 -0.094 0.000 0.996 223 D CB 0.345 41.115 40.800 -0.050 0.000 1.442 223 D HN 0.081 nan 8.370 nan 0.000 0.486 224 E N -0.148 119.993 120.200 -0.098 0.000 2.233 224 E HA -0.142 4.208 4.350 -0.000 0.000 0.199 224 E C 2.039 178.646 176.600 0.012 0.000 1.004 224 E CA 0.869 57.232 56.400 -0.061 0.000 0.819 224 E CB -0.282 29.368 29.700 -0.083 0.000 0.738 224 E HN 0.414 nan 8.360 nan 0.000 0.478 225 V N 0.526 120.452 119.914 0.019 0.000 2.295 225 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 225 V C 2.385 178.534 176.094 0.091 0.000 1.049 225 V CA 1.511 63.838 62.300 0.045 0.000 1.024 225 V CB -0.415 31.430 31.823 0.036 0.000 0.648 225 V HN 0.104 nan 8.190 nan 0.000 0.447 226 V N -2.131 117.857 119.914 0.123 0.000 3.354 226 V HA 0.108 4.228 4.120 -0.000 0.000 0.258 226 V C 0.199 176.473 176.094 0.300 0.000 1.159 226 V CA 0.532 62.950 62.300 0.197 0.000 1.125 226 V CB 0.717 32.667 31.823 0.211 0.000 0.774 226 V HN 0.758 nan 8.190 nan 0.000 0.464 227 W N 2.149 123.462 121.300 0.022 0.000 2.113 227 W HA 0.433 5.093 4.660 -0.000 0.000 0.290 227 W C -3.254 173.249 176.519 -0.026 0.000 1.033 227 W CA -3.112 54.246 57.345 0.023 0.000 1.156 227 W CB 0.511 29.988 29.460 0.028 0.000 1.109 227 W HN 0.053 nan 8.180 nan 0.000 0.290 228 P HA 0.270 nan 4.420 nan 0.000 0.264 228 P C 0.894 178.184 177.300 -0.017 0.000 1.193 228 P CA 2.557 65.698 63.100 0.069 0.000 0.763 228 P CB 0.820 32.572 31.700 0.086 0.000 0.810 229 G N 1.551 110.260 108.800 -0.153 0.000 2.195 229 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.246 229 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.246 229 G C 0.891 175.521 174.900 -0.451 0.000 0.984 229 G CA 0.263 45.225 45.100 -0.230 0.000 0.633 229 G HN 0.409 nan 8.290 nan 0.000 0.525 230 V N -0.052 119.451 119.914 -0.685 0.000 2.332 230 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 230 V C 2.945 178.515 176.094 -0.873 0.000 1.055 230 V CA 3.079 64.824 62.300 -0.926 0.000 1.038 230 V CB -1.807 29.471 31.823 -0.909 0.000 0.651 230 V HN 1.051 nan 8.190 nan 0.000 0.450 231 T N -0.675 113.311 114.554 -0.946 0.000 3.113 231 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 231 T C 1.433 175.789 174.700 -0.573 0.000 1.143 231 T CA 1.088 62.433 62.100 -1.259 0.000 1.090 231 T CB -0.426 67.960 68.868 -0.804 0.000 0.922 231 T HN 0.742 nan 8.240 nan 0.000 0.521 232 S N -0.193 115.273 115.700 -0.390 0.000 2.578 232 S HA 0.439 4.909 4.470 -0.000 0.000 0.231 232 S C 0.577 175.084 174.600 -0.156 0.000 0.994 232 S CA -0.783 57.291 58.200 -0.209 0.000 0.956 232 S CB -0.327 62.772 63.200 -0.168 0.000 0.870 232 S HN 0.362 nan 8.310 nan 0.000 0.494 233 M N 2.014 121.503 119.600 -0.184 0.000 2.245 233 M HA 0.210 4.690 4.480 -0.000 0.000 0.330 233 M C -1.637 174.652 176.300 -0.018 0.000 1.098 233 M CA -1.556 53.682 55.300 -0.104 0.000 1.172 233 M CB 0.030 32.546 32.600 -0.140 0.000 1.467 233 M HN -0.065 nan 8.290 nan 0.000 0.454 234 P HA -0.154 nan 4.420 nan 0.000 0.217 234 P C 0.132 177.444 177.300 0.021 0.000 1.148 234 P CA 1.440 64.533 63.100 -0.011 0.000 0.828 234 P CB 0.201 31.881 31.700 -0.033 0.000 0.783 235 D N -3.796 116.649 120.400 0.075 0.000 2.479 235 D HA 0.052 4.692 4.640 -0.000 0.000 0.218 235 D C -0.053 176.357 176.300 0.184 0.000 1.177 235 D CA -0.358 53.707 54.000 0.109 0.000 0.830 235 D CB -0.299 40.578 40.800 0.129 0.000 1.014 235 D HN 0.191 nan 8.370 nan 0.000 0.503 236 Y N 2.520 122.838 120.300 0.030 0.000 2.465 236 Y HA 0.101 4.651 4.550 -0.000 0.000 0.331 236 Y C 0.083 175.746 175.900 -0.394 0.000 1.102 236 Y CA 0.000 58.077 58.100 -0.040 0.000 1.358 236 Y CB 0.429 38.849 38.460 -0.067 0.000 1.213 236 Y HN -0.404 nan 8.280 nan 0.000 0.525 237 K N 8.340 127.792 120.400 -1.580 0.000 2.206 237 K HA 0.268 4.588 4.320 -0.000 0.000 0.264 237 K C -2.185 173.717 176.600 -1.162 0.000 0.967 237 K CA -2.116 53.459 56.287 -1.186 0.000 0.844 237 K CB 1.499 33.343 32.500 -1.093 0.000 1.099 237 K HN 0.410 nan 8.250 nan 0.000 0.441 238 P HA -0.120 nan 4.420 nan 0.000 0.225 238 P C 0.902 178.065 177.300 -0.229 0.000 1.148 238 P CA 0.959 63.936 63.100 -0.205 0.000 0.779 238 P CB 0.275 31.938 31.700 -0.062 0.000 0.780 239 S N -2.357 113.174 115.700 -0.281 0.000 2.562 239 S HA 0.022 4.492 4.470 -0.000 0.000 0.221 239 S C 0.621 175.200 174.600 -0.034 0.000 0.975 239 S CA -0.292 57.823 58.200 -0.143 0.000 0.918 239 S CB -1.126 62.013 63.200 -0.102 0.000 0.772 239 S HN -0.164 nan 8.310 nan 0.000 0.531 240 F N 3.727 123.609 119.950 -0.112 0.000 2.629 240 F HA 0.318 4.845 4.527 -0.000 0.000 0.377 240 F C -1.880 173.783 175.800 -0.230 0.000 1.101 240 F CA -2.527 55.434 58.000 -0.064 0.000 1.301 240 F CB -0.874 38.111 39.000 -0.024 0.000 1.062 240 F HN 0.080 nan 8.300 nan 0.000 0.583 241 P HA 0.064 nan 4.420 nan 0.000 0.270 241 P C -0.798 176.210 177.300 -0.487 0.000 1.223 241 P CA -0.249 62.493 63.100 -0.597 0.000 0.785 241 P CB 0.472 31.343 31.700 -1.382 0.000 0.923 242 K N 1.834 121.980 120.400 -0.423 0.000 2.266 242 K HA 0.208 4.528 4.320 -0.000 0.000 0.274 242 K C -0.678 175.772 176.600 -0.250 0.000 1.090 242 K CA -0.221 55.923 56.287 -0.239 0.000 0.925 242 K CB 0.526 32.944 32.500 -0.137 0.000 1.225 242 K HN 0.479 nan 8.250 nan 0.000 0.458 243 W N 1.310 122.584 121.300 -0.043 0.000 2.496 243 W HA 0.390 5.050 4.660 -0.000 0.000 0.327 243 W C 0.219 176.737 176.519 -0.002 0.000 1.086 243 W CA -1.091 56.245 57.345 -0.014 0.000 1.222 243 W CB 1.495 30.963 29.460 0.014 0.000 1.304 243 W HN 0.476 nan 8.180 nan 0.000 0.547 244 A N 3.666 126.640 122.820 0.256 0.000 2.354 244 A HA 0.395 4.715 4.320 -0.000 0.000 0.269 244 A C 0.341 178.006 177.584 0.134 0.000 1.109 244 A CA -0.598 51.527 52.037 0.146 0.000 0.800 244 A CB 0.383 19.440 19.000 0.096 0.000 1.045 244 A HN 0.675 nan 8.150 nan 0.000 0.489 245 R N 1.809 122.362 120.500 0.089 0.000 2.522 245 R HA 0.053 4.393 4.340 -0.000 0.000 0.284 245 R C -0.227 176.074 176.300 0.003 0.000 1.032 245 R CA 0.334 56.463 56.100 0.047 0.000 1.049 245 R CB 0.211 30.515 30.300 0.007 0.000 0.956 245 R HN 0.849 nan 8.270 nan 0.000 0.422 246 Q N 1.892 121.686 119.800 -0.010 0.000 2.299 246 Q HA 0.011 4.351 4.340 -0.000 0.000 0.246 246 Q C -0.596 175.356 176.000 -0.079 0.000 0.935 246 Q CA -0.360 55.433 55.803 -0.017 0.000 0.887 246 Q CB 0.974 29.725 28.738 0.022 0.000 1.223 246 Q HN 0.517 nan 8.270 nan 0.000 0.439 247 D N 1.271 121.648 120.400 -0.038 0.000 2.417 247 D HA -0.055 4.585 4.640 -0.000 0.000 0.250 247 D C 0.033 176.366 176.300 0.056 0.000 1.166 247 D CA 0.422 54.400 54.000 -0.036 0.000 0.881 247 D CB 0.428 41.224 40.800 -0.007 0.000 1.164 247 D HN 0.544 nan 8.370 nan 0.000 0.467 248 F N 1.697 121.610 119.950 -0.062 0.000 2.583 248 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 248 F C 2.317 178.056 175.800 -0.101 0.000 1.131 248 F CA -0.042 57.899 58.000 -0.098 0.000 1.467 248 F CB 0.326 39.254 39.000 -0.120 0.000 1.097 248 F HN 0.346 nan 8.300 nan 0.000 0.586 249 S N 0.436 116.198 115.700 0.105 0.000 2.356 249 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 249 S C 1.666 176.270 174.600 0.005 0.000 1.032 249 S CA 1.120 59.338 58.200 0.029 0.000 1.005 249 S CB -0.247 62.963 63.200 0.018 0.000 0.867 249 S HN 0.393 nan 8.310 nan 0.000 0.449 250 K N 0.940 121.352 120.400 0.020 0.000 2.097 250 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 250 K C 2.055 178.641 176.600 -0.023 0.000 1.049 250 K CA 1.299 57.585 56.287 -0.001 0.000 0.933 250 K CB -0.419 32.086 32.500 0.007 0.000 0.717 250 K HN 0.215 nan 8.250 nan 0.000 0.442 251 V N 0.858 120.777 119.914 0.008 0.000 2.273 251 V HA -0.091 4.029 4.120 -0.000 0.000 0.242 251 V C 1.306 177.282 176.094 -0.197 0.000 1.035 251 V CA 1.043 63.308 62.300 -0.058 0.000 1.013 251 V CB -0.157 31.713 31.823 0.078 0.000 0.652 251 V HN 0.198 nan 8.190 nan 0.000 0.452 252 V N -2.483 117.277 119.914 -0.258 0.000 2.294 252 V HA 0.415 4.535 4.120 -0.000 0.000 0.258 252 V C -1.732 174.239 176.094 -0.206 0.000 1.080 252 V CA -1.642 60.470 62.300 -0.313 0.000 1.128 252 V CB 0.044 31.559 31.823 -0.512 0.000 1.323 252 V HN 0.228 nan 8.190 nan 0.000 0.498 253 P HA -0.109 nan 4.420 nan 0.000 0.217 253 P C -1.193 176.059 177.300 -0.082 0.000 1.158 253 P CA 2.128 65.174 63.100 -0.090 0.000 0.887 253 P CB -1.047 30.608 31.700 -0.075 0.000 0.792 254 P HA -0.017 nan 4.420 nan 0.000 0.234 254 P C 0.086 177.357 177.300 -0.049 0.000 1.167 254 P CA 0.502 63.566 63.100 -0.061 0.000 0.763 254 P CB -0.146 31.518 31.700 -0.059 0.000 0.835 255 L N 1.769 122.939 121.223 -0.087 0.000 2.276 255 L HA 0.177 4.517 4.340 -0.000 0.000 0.286 255 L C 0.734 177.589 176.870 -0.025 0.000 1.061 255 L CA -0.641 54.151 54.840 -0.079 0.000 0.807 255 L CB 0.132 42.055 42.059 -0.228 0.000 1.177 255 L HN -0.042 nan 8.230 nan 0.000 0.429 256 D N 3.177 123.606 120.400 0.048 0.000 2.314 256 D HA -0.084 4.556 4.640 -0.000 0.000 0.252 256 D C 0.607 176.937 176.300 0.050 0.000 1.295 256 D CA -0.285 53.755 54.000 0.066 0.000 0.995 256 D CB 0.468 41.340 40.800 0.120 0.000 1.125 256 D HN 0.633 nan 8.370 nan 0.000 0.537 257 E N -0.256 119.984 120.200 0.067 0.000 2.051 257 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 257 E C 1.254 177.902 176.600 0.080 0.000 0.991 257 E CA 1.167 57.605 56.400 0.063 0.000 0.799 257 E CB -0.011 29.728 29.700 0.064 0.000 0.748 257 E HN 0.323 nan 8.360 nan 0.000 0.449 258 D N -0.243 120.245 120.400 0.146 0.000 2.117 258 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 258 D C 1.798 178.059 176.300 -0.064 0.000 0.987 258 D CA 1.264 55.403 54.000 0.231 0.000 0.829 258 D CB -0.705 40.341 40.800 0.410 0.000 0.961 258 D HN 0.353 nan 8.370 nan 0.000 0.460 259 G N 0.963 109.617 108.800 -0.242 0.000 2.480 259 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 259 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 259 G C 1.675 176.330 174.900 -0.409 0.000 1.200 259 G CA 0.688 45.341 45.100 -0.746 0.000 0.782 259 G HN 0.204 nan 8.290 nan 0.000 0.554 260 R N 0.040 120.408 120.500 -0.221 0.000 2.133 260 R HA -0.182 4.158 4.340 -0.000 0.000 0.245 260 R C 2.945 179.241 176.300 -0.007 0.000 1.137 260 R CA 1.852 57.889 56.100 -0.105 0.000 0.947 260 R CB -0.725 29.593 30.300 0.030 0.000 0.865 260 R HN 0.434 nan 8.270 nan 0.000 0.437 261 S N 0.519 116.230 115.700 0.018 0.000 2.359 261 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 261 S C 1.874 176.506 174.600 0.054 0.000 1.035 261 S CA 1.413 59.676 58.200 0.105 0.000 1.018 261 S CB -0.218 63.119 63.200 0.229 0.000 0.876 261 S HN 0.258 nan 8.310 nan 0.000 0.448 262 L N 1.395 122.489 121.223 -0.215 0.000 2.005 262 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 262 L C 2.209 179.005 176.870 -0.125 0.000 1.072 262 L CA 1.859 56.460 54.840 -0.397 0.000 0.744 262 L CB -1.137 40.395 42.059 -0.878 0.000 0.895 262 L HN 0.463 nan 8.230 nan 0.000 0.433 263 L N -0.374 120.793 121.223 -0.095 0.000 2.081 263 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 263 L C 2.613 179.446 176.870 -0.062 0.000 1.080 263 L CA 2.234 57.016 54.840 -0.096 0.000 0.754 263 L CB -0.811 40.950 42.059 -0.497 0.000 0.893 263 L HN 0.623 nan 8.230 nan 0.000 0.433 264 S N -2.136 113.597 115.700 0.056 0.000 2.470 264 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 264 S C 1.791 176.330 174.600 -0.102 0.000 1.006 264 S CA 0.589 58.868 58.200 0.132 0.000 0.934 264 S CB -0.395 62.932 63.200 0.212 0.000 0.778 264 S HN 0.683 nan 8.310 nan 0.000 0.517 265 Q N -0.100 119.712 119.800 0.019 0.000 2.432 265 Q HA 0.277 4.617 4.340 -0.000 0.000 0.205 265 Q C 1.886 177.999 176.000 0.188 0.000 0.945 265 Q CA 0.615 56.521 55.803 0.172 0.000 0.924 265 Q CB -0.165 28.712 28.738 0.231 0.000 1.016 265 Q HN 0.610 nan 8.270 nan 0.000 0.503 266 M N -0.371 119.278 119.600 0.082 0.000 2.435 266 M HA 0.006 4.486 4.480 -0.000 0.000 0.265 266 M C 1.077 177.409 176.300 0.053 0.000 1.104 266 M CA 0.969 56.316 55.300 0.078 0.000 1.140 266 M CB 0.474 33.097 32.600 0.038 0.000 1.372 266 M HN 0.151 nan 8.290 nan 0.000 0.456 267 L N -0.833 120.368 121.223 -0.037 0.000 2.741 267 L HA 0.157 4.497 4.340 -0.000 0.000 0.237 267 L C 0.184 177.125 176.870 0.118 0.000 1.178 267 L CA -0.445 54.327 54.840 -0.113 0.000 0.973 267 L CB -0.507 41.363 42.059 -0.314 0.000 1.255 267 L HN 0.162 nan 8.230 nan 0.000 0.498 268 H N -0.406 118.739 119.070 0.126 0.000 3.064 268 H HA -0.092 4.464 4.556 -0.000 0.000 0.329 268 H C 0.604 175.945 175.328 0.021 0.000 1.020 268 H CA 0.914 57.006 56.048 0.074 0.000 1.402 268 H CB 0.820 30.612 29.762 0.050 0.000 1.379 268 H HN 0.082 nan 8.280 nan 0.000 0.594 269 Y N 0.814 121.173 120.300 0.098 0.000 2.114 269 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 269 Y C 1.495 176.708 175.900 -1.146 0.000 1.143 269 Y CA 1.483 59.394 58.100 -0.314 0.000 1.135 269 Y CB 0.020 38.484 38.460 0.007 0.000 0.980 269 Y HN 0.575 nan 8.280 nan 0.000 0.499 270 D N 0.516 120.441 120.400 -0.792 0.000 2.358 270 D HA 0.031 4.671 4.640 -0.000 0.000 0.258 270 D C -1.945 174.087 176.300 -0.446 0.000 1.223 270 D CA -1.956 51.432 54.000 -1.020 0.000 0.886 270 D CB 1.283 41.851 40.800 -0.386 0.000 1.120 270 D HN 0.017 nan 8.370 nan 0.000 0.482 271 P HA -0.140 nan 4.420 nan 0.000 0.216 271 P C 0.431 177.702 177.300 -0.049 0.000 1.150 271 P CA 1.376 64.408 63.100 -0.114 0.000 0.843 271 P CB 0.165 31.852 31.700 -0.022 0.000 0.787 272 N N -0.974 117.703 118.700 -0.039 0.000 2.409 272 N HA -0.059 4.681 4.740 -0.000 0.000 0.179 272 N C 1.488 176.969 175.510 -0.048 0.000 1.032 272 N CA 0.519 53.560 53.050 -0.015 0.000 0.898 272 N CB -0.191 38.307 38.487 0.018 0.000 0.971 272 N HN 0.109 nan 8.380 nan 0.000 0.441 273 K N 0.912 121.245 120.400 -0.112 0.000 2.228 273 K HA 0.024 4.344 4.320 -0.000 0.000 0.202 273 K C 0.638 177.135 176.600 -0.171 0.000 1.051 273 K CA 0.110 56.267 56.287 -0.216 0.000 0.960 273 K CB 0.073 32.314 32.500 -0.432 0.000 0.743 273 K HN 0.186 nan 8.250 nan 0.000 0.458 274 R N 1.826 122.303 120.500 -0.039 0.000 2.522 274 R HA 0.065 4.405 4.340 -0.000 0.000 0.284 274 R C 0.351 176.716 176.300 0.108 0.000 1.032 274 R CA -0.039 56.127 56.100 0.110 0.000 1.049 274 R CB 0.162 30.540 30.300 0.131 0.000 0.956 274 R HN 0.078 nan 8.270 nan 0.000 0.422 275 I N 2.646 123.312 120.570 0.160 0.000 2.993 275 I HA -0.081 4.089 4.170 -0.000 0.000 0.286 275 I C 0.368 176.561 176.117 0.126 0.000 1.215 275 I CA 0.555 61.940 61.300 0.142 0.000 1.393 275 I CB 0.794 38.898 38.000 0.173 0.000 1.371 275 I HN 0.786 nan 8.210 nan 0.000 0.602 276 S N 5.082 120.854 115.700 0.120 0.000 2.687 276 S HA 0.548 5.018 4.470 -0.000 0.000 0.283 276 S C 0.745 175.427 174.600 0.137 0.000 1.170 276 S CA -0.212 58.061 58.200 0.121 0.000 1.008 276 S CB 1.714 64.976 63.200 0.104 0.000 1.026 276 S HN 0.782 nan 8.310 nan 0.000 0.541 277 A N 1.543 124.454 122.820 0.152 0.000 1.873 277 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 277 A C 2.151 179.783 177.584 0.080 0.000 1.186 277 A CA 1.289 53.391 52.037 0.109 0.000 0.616 277 A CB -0.873 18.186 19.000 0.098 0.000 0.823 277 A HN 0.881 nan 8.150 nan 0.000 0.442 278 K N -0.437 120.018 120.400 0.093 0.000 2.097 278 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 278 K C 2.299 178.961 176.600 0.104 0.000 1.049 278 K CA 1.049 57.383 56.287 0.079 0.000 0.933 278 K CB -0.283 32.267 32.500 0.084 0.000 0.717 278 K HN 0.469 nan 8.250 nan 0.000 0.442 279 A N 1.481 124.374 122.820 0.122 0.000 1.841 279 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 279 A C 2.386 180.091 177.584 0.202 0.000 1.195 279 A CA 1.785 53.909 52.037 0.145 0.000 0.611 279 A CB -0.854 18.228 19.000 0.136 0.000 0.835 279 A HN 0.315 nan 8.150 nan 0.000 0.443 280 A N -0.047 122.903 122.820 0.217 0.000 1.940 280 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 280 A C 2.144 179.984 177.584 0.426 0.000 1.190 280 A CA 1.858 54.081 52.037 0.310 0.000 0.647 280 A CB -0.893 18.251 19.000 0.240 0.000 0.821 280 A HN 0.533 nan 8.150 nan 0.000 0.457 281 L N -1.366 119.997 121.223 0.233 0.000 2.081 281 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 281 L C 2.613 179.732 176.870 0.415 0.000 1.080 281 L CA 1.207 56.158 54.840 0.185 0.000 0.754 281 L CB -0.451 41.603 42.059 -0.010 0.000 0.893 281 L HN 0.469 nan 8.230 nan 0.000 0.433 282 A N -2.223 120.799 122.820 0.337 0.000 2.370 282 A HA -0.019 4.301 4.320 -0.000 0.000 0.238 282 A C 0.654 178.427 177.584 0.315 0.000 1.289 282 A CA -0.207 52.007 52.037 0.294 0.000 0.885 282 A CB -0.722 18.390 19.000 0.188 0.000 0.961 282 A HN 0.305 nan 8.150 nan 0.000 0.499 283 H N 1.336 120.609 119.070 0.338 0.000 2.683 283 H HA 0.155 4.711 4.556 -0.000 0.000 0.339 283 H C -1.654 173.787 175.328 0.189 0.000 1.081 283 H CA -1.591 54.598 56.048 0.234 0.000 1.432 283 H CB 1.371 31.260 29.762 0.212 0.000 1.462 283 H HN 0.069 nan 8.280 nan 0.000 0.557 284 P HA -0.214 nan 4.420 nan 0.000 0.223 284 P C 1.335 178.756 177.300 0.202 0.000 1.140 284 P CA 0.892 64.037 63.100 0.074 0.000 0.783 284 P CB -0.232 31.438 31.700 -0.051 0.000 0.759 285 F N -0.133 119.926 119.950 0.182 0.000 2.325 285 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 285 F C 1.369 176.981 175.800 -0.314 0.000 1.090 285 F CA 0.944 58.852 58.000 -0.152 0.000 1.392 285 F CB -0.414 38.324 39.000 -0.436 0.000 1.053 285 F HN -0.265 nan 8.300 nan 0.000 0.521 286 F N -0.045 119.941 119.950 0.060 0.000 2.645 286 F HA 0.205 4.732 4.527 -0.000 0.000 0.300 286 F C 2.070 177.745 175.800 -0.208 0.000 1.115 286 F CA -0.116 57.778 58.000 -0.176 0.000 1.355 286 F CB -1.072 37.892 39.000 -0.059 0.000 1.026 286 F HN 0.034 nan 8.300 nan 0.000 0.536 287 Q N 1.156 120.958 119.800 0.002 0.000 2.084 287 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 287 Q C 0.785 176.740 176.000 -0.075 0.000 0.978 287 Q CA 1.840 57.633 55.803 -0.017 0.000 0.844 287 Q CB 0.014 28.750 28.738 -0.004 0.000 0.898 287 Q HN 0.413 nan 8.270 nan 0.000 0.426 288 D N -0.062 120.267 120.400 -0.117 0.000 2.738 288 D HA 0.046 4.686 4.640 -0.000 0.000 0.246 288 D C -0.208 175.992 176.300 -0.167 0.000 1.270 288 D CA -0.259 53.666 54.000 -0.125 0.000 0.833 288 D CB 0.056 40.791 40.800 -0.107 0.000 1.040 288 D HN 0.015 nan 8.370 nan 0.000 0.487 289 V N 1.368 121.153 119.914 -0.216 0.000 2.715 289 V HA 0.357 4.477 4.120 -0.000 0.000 0.299 289 V C 0.514 176.482 176.094 -0.209 0.000 1.054 289 V CA 0.603 62.742 62.300 -0.268 0.000 1.077 289 V CB 0.975 32.478 31.823 -0.532 0.000 0.972 289 V HN 0.642 nan 8.190 nan 0.000 0.484 290 T N 3.175 117.636 114.554 -0.155 0.000 2.645 290 T HA 0.506 4.856 4.350 -0.000 0.000 0.273 290 T C -0.457 174.198 174.700 -0.076 0.000 0.960 290 T CA -0.801 61.236 62.100 -0.105 0.000 1.051 290 T CB 1.601 70.419 68.868 -0.083 0.000 1.366 290 T HN 0.557 nan 8.240 nan 0.000 0.536 291 K N 1.970 122.338 120.400 -0.053 0.000 2.920 291 K HA 0.387 4.707 4.320 -0.000 0.000 0.175 291 K C -2.695 173.875 176.600 -0.049 0.000 1.099 291 K CA -1.543 54.724 56.287 -0.033 0.000 0.939 291 K CB 0.492 32.989 32.500 -0.004 0.000 1.148 291 K HN 0.439 nan 8.250 nan 0.000 0.613 292 P HA 0.082 nan 4.420 nan 0.000 0.274 292 P C -0.555 176.675 177.300 -0.117 0.000 1.231 292 P CA -0.581 62.459 63.100 -0.100 0.000 0.790 292 P CB 0.924 32.542 31.700 -0.137 0.000 0.951 293 V N 4.482 124.334 119.914 -0.104 0.000 2.432 293 V HA 0.173 4.293 4.120 -0.000 0.000 0.271 293 V C -1.782 174.200 176.094 -0.187 0.000 1.046 293 V CA -1.366 60.871 62.300 -0.105 0.000 0.945 293 V CB 0.344 32.136 31.823 -0.053 0.000 0.992 293 V HN 0.632 nan 8.190 nan 0.000 0.471 294 P HA 0.024 nan 4.420 nan 0.000 0.261 294 P C 0.476 177.715 177.300 -0.101 0.000 1.183 294 P CA 0.344 63.307 63.100 -0.228 0.000 0.761 294 P CB 0.329 31.856 31.700 -0.288 0.000 0.785 295 H N 1.283 120.390 119.070 0.062 0.000 2.387 295 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 295 H C 1.464 176.833 175.328 0.069 0.000 1.099 295 H CA 0.149 56.229 56.048 0.055 0.000 1.315 295 H CB -0.041 29.755 29.762 0.055 0.000 1.380 295 H HN 0.316 nan 8.280 nan 0.000 0.513 296 L N 0.000 121.367 121.223 0.240 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.961 54.840 0.202 0.000 0.813 296 L CB 0.000 42.256 42.059 0.329 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502