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 2r46_1_A DATA FIRST_RESID 1 DATA SEQUENCE METKDLIVIG GGINGAGIAA DAAGRGLSVL MLEAQDLACA TSSASSKLIH DATA SEQUENCE GGLRYLEHYE FRLVSEALAE REVLLKMAPH IAFPMRFRLP HRPHLRPAWM DATA SEQUENCE IRIGLFMYDH LGKRTSLPGS TGLRFGANSV LKPEIKRGFE YSDCWVDDAR DATA SEQUENCE LVLANAQMVV RKGGEVLTRT RATSARRENG LWIVEAEDID TGKKYSWQAR DATA SEQUENCE GLVNATGPWV KQFFDDGMHL PSPYGIRLIK GSHIVVPRVH TQKQAYILQN DATA SEQUENCE EDKRIVFVIP WMDEFSIIGT TDVEYKGDPK AVKIEESEIN YLLNVYNTHF DATA SEQUENCE KKQLSRDDIV WTYSGVRPLC DDESDSPQAI TRDYTLDIHD ENGKAPLLSV DATA SEQUENCE FGGKLTTYRK LAEHALEKLT PYYQGIGPAW TKESVLPGGA IEGDRDDYAA DATA SEQUENCE RLRRRYPFLT ESLARHYART YGSNSELLLG NAGTVSDLGE DFGHEFYEAE DATA SEQUENCE LKYLVDHEWV RRADDALWRR TKQGMWLNAD QQSRVSQWLV EYTQQ 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 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.633 32.600 0.054 0.000 1.302 2 E N -0.137 120.116 120.200 0.089 0.000 2.515 2 E HA 0.013 4.359 4.350 -0.007 0.000 0.201 2 E C -0.373 176.315 176.600 0.146 0.000 1.071 2 E CA 0.715 57.187 56.400 0.120 0.000 0.880 2 E CB 0.056 29.830 29.700 0.124 0.000 0.828 2 E HN 0.322 nan 8.360 nan 0.000 0.540 3 T N 2.661 117.288 114.554 0.122 0.000 2.761 3 T HA 0.145 4.491 4.350 -0.007 0.000 0.296 3 T C -0.068 174.701 174.700 0.114 0.000 0.934 3 T CA -0.510 61.670 62.100 0.133 0.000 1.091 3 T CB 1.076 70.016 68.868 0.120 0.000 0.896 3 T HN 0.004 nan 8.240 nan 0.000 0.515 4 K N 2.967 123.431 120.400 0.108 0.000 2.154 4 K HA 0.208 4.523 4.320 -0.007 0.000 0.264 4 K C 0.858 177.516 176.600 0.096 0.000 1.008 4 K CA -0.622 55.698 56.287 0.055 0.000 0.937 4 K CB 1.050 33.534 32.500 -0.025 0.000 1.002 4 K HN 0.496 nan 8.250 nan 0.000 0.469 5 D N 0.411 120.858 120.400 0.078 0.000 2.103 5 D HA -0.079 4.557 4.640 -0.007 0.000 0.199 5 D C 0.237 176.647 176.300 0.183 0.000 0.978 5 D CA 1.162 55.263 54.000 0.169 0.000 0.829 5 D CB 0.265 41.074 40.800 0.016 0.000 0.981 5 D HN 0.155 nan 8.370 nan 0.000 0.464 6 L N 0.276 121.507 121.223 0.014 0.000 2.464 6 L HA 0.417 4.753 4.340 -0.007 0.000 0.266 6 L C -1.544 175.270 176.870 -0.092 0.000 0.965 6 L CA -0.452 54.385 54.840 -0.006 0.000 0.833 6 L CB 2.262 44.272 42.059 -0.082 0.000 1.296 6 L HN -0.220 nan 8.230 nan 0.000 0.405 7 I N 5.174 125.671 120.570 -0.121 0.000 2.378 7 I HA 0.500 4.666 4.170 -0.007 0.000 0.291 7 I C -0.876 175.102 176.117 -0.232 0.000 0.992 7 I CA -0.952 60.222 61.300 -0.209 0.000 1.154 7 I CB 2.024 39.895 38.000 -0.213 0.000 1.315 7 I HN 0.270 nan 8.210 nan 0.000 0.448 8 V N 7.491 127.257 119.914 -0.248 0.000 2.384 8 V HA 0.416 4.532 4.120 -0.007 0.000 0.287 8 V C 0.079 175.998 176.094 -0.291 0.000 1.020 8 V CA -0.471 61.683 62.300 -0.243 0.000 0.850 8 V CB 1.684 33.387 31.823 -0.200 0.000 0.987 8 V HN 0.464 nan 8.190 nan 0.000 0.436 9 I N 4.629 125.002 120.570 -0.327 0.000 2.312 9 I HA 0.736 4.902 4.170 -0.007 0.000 0.290 9 I C 0.673 176.576 176.117 -0.356 0.000 1.008 9 I CA -0.025 61.036 61.300 -0.398 0.000 1.226 9 I CB 1.301 38.948 38.000 -0.588 0.000 1.371 9 I HN 0.853 nan 8.210 nan 0.000 0.468 10 G N 3.544 112.154 108.800 -0.315 0.000 3.088 10 G HA2 0.095 4.050 3.960 -0.007 0.000 0.620 10 G HA3 0.095 4.050 3.960 -0.007 0.000 0.620 10 G C -0.125 174.638 174.900 -0.229 0.000 1.375 10 G CA -0.528 44.418 45.100 -0.256 0.000 1.016 10 G HN 0.909 nan 8.290 nan 0.000 0.590 11 G N 0.455 109.123 108.800 -0.221 0.000 3.820 11 G HA2 0.652 4.608 3.960 -0.007 0.000 0.293 11 G HA3 0.652 4.608 3.960 -0.007 0.000 0.293 11 G C 0.833 175.622 174.900 -0.185 0.000 1.152 11 G CA 0.915 45.880 45.100 -0.225 0.000 0.921 11 G HN 1.192 nan 8.290 nan 0.000 0.544 12 G N 0.005 108.714 108.800 -0.152 0.000 2.543 12 G HA2 0.370 4.326 3.960 -0.007 0.000 0.267 12 G HA3 0.370 4.326 3.960 -0.007 0.000 0.267 12 G C 0.944 175.747 174.900 -0.161 0.000 1.406 12 G CA -0.444 44.580 45.100 -0.128 0.000 1.048 12 G HN 0.076 nan 8.290 nan 0.000 0.548 13 I N -0.079 120.388 120.570 -0.171 0.000 2.226 13 I HA -0.124 4.042 4.170 -0.007 0.000 0.245 13 I C 2.201 178.203 176.117 -0.190 0.000 1.100 13 I CA 1.517 62.667 61.300 -0.251 0.000 1.374 13 I CB -0.602 37.228 38.000 -0.283 0.000 1.057 13 I HN 0.570 nan 8.210 nan 0.000 0.413 14 N N -0.030 118.601 118.700 -0.115 0.000 2.142 14 N HA -0.080 4.656 4.740 -0.007 0.000 0.186 14 N C 1.904 177.363 175.510 -0.085 0.000 1.023 14 N CA 1.092 54.097 53.050 -0.075 0.000 0.852 14 N CB -0.492 37.944 38.487 -0.086 0.000 0.998 14 N HN 0.500 nan 8.380 nan 0.000 0.424 15 G N 0.440 109.169 108.800 -0.117 0.000 2.408 15 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.217 15 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.217 15 G C 1.549 176.370 174.900 -0.132 0.000 1.150 15 G CA 0.759 45.778 45.100 -0.135 0.000 0.776 15 G HN 0.363 nan 8.290 nan 0.000 0.542 16 A N 0.905 123.637 122.820 -0.147 0.000 1.898 16 A HA 0.192 4.508 4.320 -0.007 0.000 0.216 16 A C 2.683 180.222 177.584 -0.075 0.000 1.181 16 A CA 2.009 53.959 52.037 -0.146 0.000 0.620 16 A CB -0.991 17.896 19.000 -0.189 0.000 0.819 16 A HN 0.479 nan 8.150 nan 0.000 0.442 17 G N -0.116 108.665 108.800 -0.032 0.000 2.408 17 G HA2 -0.146 3.810 3.960 -0.007 0.000 0.217 17 G HA3 -0.146 3.810 3.960 -0.007 0.000 0.217 17 G C 1.516 176.441 174.900 0.043 0.000 1.150 17 G CA 1.076 46.250 45.100 0.122 0.000 0.776 17 G HN 0.471 nan 8.290 nan 0.000 0.542 18 I N 1.186 121.753 120.570 -0.006 0.000 2.252 18 I HA -0.115 4.051 4.170 -0.007 0.000 0.245 18 I C 3.281 179.388 176.117 -0.017 0.000 1.102 18 I CA 0.880 62.167 61.300 -0.022 0.000 1.385 18 I CB -0.198 37.778 38.000 -0.041 0.000 1.064 18 I HN 0.237 nan 8.210 nan 0.000 0.414 19 A N 0.852 123.647 122.820 -0.042 0.000 1.902 19 A HA -0.177 4.139 4.320 -0.007 0.000 0.217 19 A C 2.545 180.139 177.584 0.016 0.000 1.181 19 A CA 1.927 53.936 52.037 -0.047 0.000 0.623 19 A CB -0.854 18.088 19.000 -0.097 0.000 0.818 19 A HN 0.428 nan 8.150 nan 0.000 0.443 20 A N -0.213 122.636 122.820 0.048 0.000 1.877 20 A HA -0.225 4.091 4.320 -0.007 0.000 0.216 20 A C 1.986 179.744 177.584 0.290 0.000 1.186 20 A CA 2.010 54.135 52.037 0.146 0.000 0.620 20 A CB -0.661 18.419 19.000 0.134 0.000 0.822 20 A HN 0.542 nan 8.150 nan 0.000 0.443 21 D N 0.122 120.631 120.400 0.183 0.000 2.104 21 D HA -0.121 4.515 4.640 -0.007 0.000 0.194 21 D C 2.160 178.672 176.300 0.353 0.000 0.994 21 D CA 1.695 55.836 54.000 0.235 0.000 0.830 21 D CB -0.271 40.522 40.800 -0.011 0.000 0.959 21 D HN 0.313 nan 8.370 nan 0.000 0.452 22 A N 1.097 124.006 122.820 0.149 0.000 1.865 22 A HA -0.077 4.239 4.320 -0.007 0.000 0.217 22 A C 2.499 180.107 177.584 0.040 0.000 1.191 22 A CA 2.856 54.927 52.037 0.057 0.000 0.623 22 A CB -1.094 17.883 19.000 -0.038 0.000 0.826 22 A HN 0.344 nan 8.150 nan 0.000 0.444 23 A N -0.655 122.194 122.820 0.048 0.000 1.940 23 A HA 0.074 4.389 4.320 -0.007 0.000 0.219 23 A C 2.312 179.866 177.584 -0.050 0.000 1.176 23 A CA 1.924 53.959 52.037 -0.003 0.000 0.631 23 A CB -1.330 17.680 19.000 0.015 0.000 0.814 23 A HN 0.888 nan 8.150 nan 0.000 0.446 24 G N -1.376 107.435 108.800 0.017 0.000 2.679 24 G HA2 -0.041 3.915 3.960 -0.007 0.000 0.212 24 G HA3 -0.041 3.915 3.960 -0.007 0.000 0.212 24 G C 1.386 175.978 174.900 -0.513 0.000 1.137 24 G CA 0.316 45.119 45.100 -0.494 0.000 0.787 24 G HN 0.552 nan 8.290 nan 0.000 0.534 25 R N -0.583 119.861 120.500 -0.093 0.000 2.432 25 R HA 0.271 4.606 4.340 -0.007 0.000 0.260 25 R C 1.545 177.799 176.300 -0.076 0.000 0.935 25 R CA 0.408 56.480 56.100 -0.046 0.000 1.080 25 R CB 0.551 30.908 30.300 0.096 0.000 1.155 25 R HN 0.287 nan 8.270 nan 0.000 0.531 26 G N 1.158 109.891 108.800 -0.111 0.000 2.175 26 G HA2 -0.244 3.711 3.960 -0.007 0.000 0.244 26 G HA3 -0.244 3.711 3.960 -0.007 0.000 0.244 26 G C 0.108 174.960 174.900 -0.080 0.000 0.982 26 G CA -0.361 44.686 45.100 -0.088 0.000 0.641 26 G HN 0.139 nan 8.290 nan 0.000 0.527 27 L N 2.007 123.162 121.223 -0.113 0.000 2.371 27 L HA 0.501 4.836 4.340 -0.007 0.000 0.272 27 L C 1.144 177.951 176.870 -0.106 0.000 1.124 27 L CA -0.080 54.666 54.840 -0.156 0.000 0.816 27 L CB 1.374 43.244 42.059 -0.314 0.000 1.129 27 L HN 0.357 nan 8.230 nan 0.000 0.448 28 S N 1.996 117.651 115.700 -0.076 0.000 2.430 28 S HA 0.441 4.907 4.470 -0.007 0.000 0.282 28 S C -0.286 174.266 174.600 -0.079 0.000 1.186 28 S CA -0.851 57.317 58.200 -0.053 0.000 1.060 28 S CB 0.475 63.664 63.200 -0.017 0.000 0.966 28 S HN 0.302 nan 8.310 nan 0.000 0.501 29 V N 4.213 124.073 119.914 -0.090 0.000 2.667 29 V HA 0.663 4.778 4.120 -0.007 0.000 0.308 29 V C -0.388 175.616 176.094 -0.151 0.000 1.048 29 V CA -0.932 61.298 62.300 -0.118 0.000 0.928 29 V CB 1.589 33.351 31.823 -0.103 0.000 1.004 29 V HN 0.860 nan 8.190 nan 0.000 0.444 30 L N 4.691 125.786 121.223 -0.214 0.000 2.409 30 L HA 0.712 5.048 4.340 -0.007 0.000 0.272 30 L C -0.769 175.909 176.870 -0.321 0.000 0.980 30 L CA -0.330 54.324 54.840 -0.310 0.000 0.826 30 L CB 1.671 43.437 42.059 -0.488 0.000 1.268 30 L HN 0.803 nan 8.230 nan 0.000 0.407 31 M N 5.026 124.441 119.600 -0.308 0.000 2.294 31 M HA 0.571 5.047 4.480 -0.007 0.000 0.335 31 M C -1.880 174.215 176.300 -0.342 0.000 1.079 31 M CA -0.723 54.395 55.300 -0.304 0.000 0.982 31 M CB 1.366 33.804 32.600 -0.269 0.000 1.651 31 M HN 0.569 nan 8.290 nan 0.000 0.437 32 L N 4.278 125.300 121.223 -0.335 0.000 2.313 32 L HA 0.519 4.855 4.340 -0.007 0.000 0.283 32 L C -0.721 175.980 176.870 -0.283 0.000 1.013 32 L CA -0.103 54.550 54.840 -0.312 0.000 0.816 32 L CB 1.580 43.459 42.059 -0.299 0.000 1.236 32 L HN 0.633 nan 8.230 nan 0.000 0.419 33 E N 1.976 122.024 120.200 -0.254 0.000 2.185 33 E HA 0.614 4.960 4.350 -0.007 0.000 0.261 33 E C 0.380 176.864 176.600 -0.194 0.000 0.879 33 E CA -0.226 56.031 56.400 -0.239 0.000 0.756 33 E CB 1.766 31.320 29.700 -0.244 0.000 1.152 33 E HN 0.582 nan 8.360 nan 0.000 0.416 34 A N 4.262 126.950 122.820 -0.221 0.000 1.940 34 A HA -0.190 4.126 4.320 -0.007 0.000 0.219 34 A C 1.626 179.128 177.584 -0.135 0.000 1.176 34 A CA 2.103 54.026 52.037 -0.190 0.000 0.631 34 A CB -0.176 18.654 19.000 -0.283 0.000 0.814 34 A HN 0.720 nan 8.150 nan 0.000 0.446 35 Q N -1.875 117.843 119.800 -0.137 0.000 1.989 35 Q HA 0.238 4.574 4.340 -0.007 0.000 0.166 35 Q C -0.904 175.065 176.000 -0.053 0.000 0.536 35 Q CA 0.013 55.770 55.803 -0.076 0.000 0.651 35 Q CB 0.529 29.226 28.738 -0.068 0.000 1.468 35 Q HN 0.395 nan 8.270 nan 0.000 0.350 36 D N -0.266 120.107 120.400 -0.045 0.000 2.419 36 D HA 0.363 4.999 4.640 -0.007 0.000 0.234 36 D C -0.977 175.284 176.300 -0.064 0.000 1.014 36 D CA -0.598 53.386 54.000 -0.026 0.000 0.919 36 D CB 1.406 42.225 40.800 0.032 0.000 1.366 36 D HN 0.351 nan 8.370 nan 0.000 0.490 37 L N 1.981 123.155 121.223 -0.082 0.000 2.540 37 L HA 0.271 4.607 4.340 -0.007 0.000 0.276 37 L C 1.286 178.117 176.870 -0.065 0.000 1.212 37 L CA 0.378 55.146 54.840 -0.121 0.000 0.893 37 L CB 0.311 42.281 42.059 -0.147 0.000 1.138 37 L HN 0.797 nan 8.230 nan 0.000 0.491 38 A N 1.750 124.522 122.820 -0.081 0.000 2.816 38 A HA -0.270 4.046 4.320 -0.007 0.000 0.270 38 A C 1.604 179.178 177.584 -0.017 0.000 1.413 38 A CA 1.057 53.062 52.037 -0.054 0.000 0.866 38 A CB -2.343 16.625 19.000 -0.054 0.000 1.032 38 A HN 1.127 nan 8.150 nan 0.000 0.642 39 C N -2.516 116.777 119.300 -0.010 0.000 2.449 39 C HA 0.466 4.921 4.460 -0.007 0.000 0.283 39 C C 1.951 176.967 174.990 0.043 0.000 1.453 39 C CA 0.881 59.910 59.018 0.019 0.000 1.779 39 C CB -1.684 26.060 27.740 0.007 0.000 1.779 39 C HN 1.777 nan 8.230 nan 0.000 0.546 40 A N 1.408 124.263 122.820 0.058 0.000 3.515 40 A HA 0.454 4.769 4.320 -0.007 0.000 0.195 40 A C 1.901 179.511 177.584 0.042 0.000 1.726 40 A CA 0.806 52.909 52.037 0.110 0.000 1.882 40 A CB -1.048 18.123 19.000 0.285 0.000 1.472 40 A HN 0.299 nan 8.150 nan 0.000 0.476 41 T N 0.908 115.484 114.554 0.038 0.000 2.720 41 T HA -0.118 4.228 4.350 -0.007 0.000 0.268 41 T C 1.883 176.569 174.700 -0.024 0.000 1.037 41 T CA 2.021 64.116 62.100 -0.008 0.000 1.144 41 T CB -0.448 68.408 68.868 -0.019 0.000 0.864 41 T HN 0.364 nan 8.240 nan 0.000 0.444 42 S N 1.370 117.049 115.700 -0.034 0.000 2.537 42 S HA -0.039 4.427 4.470 -0.007 0.000 0.240 42 S C 1.983 176.534 174.600 -0.081 0.000 0.981 42 S CA 0.977 59.136 58.200 -0.068 0.000 0.948 42 S CB -0.291 62.855 63.200 -0.090 0.000 0.759 42 S HN 0.749 nan 8.310 nan 0.000 0.531 43 S N -0.545 115.117 115.700 -0.064 0.000 2.629 43 S HA 0.538 5.004 4.470 -0.007 0.000 0.236 43 S C 0.769 175.279 174.600 -0.149 0.000 1.010 43 S CA 0.001 58.150 58.200 -0.085 0.000 0.981 43 S CB 0.662 63.843 63.200 -0.031 0.000 0.919 43 S HN 0.326 nan 8.310 nan 0.000 0.514 44 A N 1.671 124.439 122.820 -0.086 0.000 2.594 44 A HA 0.639 4.955 4.320 -0.007 0.000 0.287 44 A C 0.874 178.521 177.584 0.105 0.000 1.227 44 A CA -0.073 51.965 52.037 0.002 0.000 0.952 44 A CB -0.194 18.840 19.000 0.056 0.000 1.161 44 A HN 0.584 nan 8.150 nan 0.000 0.524 45 S N -1.121 114.567 115.700 -0.019 0.000 2.686 45 S HA 0.360 4.825 4.470 -0.007 0.000 0.270 45 S C 0.857 175.394 174.600 -0.106 0.000 1.194 45 S CA 0.329 58.524 58.200 -0.009 0.000 0.990 45 S CB 1.039 64.197 63.200 -0.070 0.000 1.029 45 S HN 0.134 nan 8.310 nan 0.000 0.560 46 S N 0.204 115.873 115.700 -0.052 0.000 2.603 46 S HA 0.167 4.632 4.470 -0.007 0.000 0.220 46 S C -0.077 174.398 174.600 -0.210 0.000 0.967 46 S CA -0.023 58.136 58.200 -0.069 0.000 0.920 46 S CB -0.737 62.509 63.200 0.076 0.000 0.773 46 S HN 0.767 nan 8.310 nan 0.000 0.529 47 K N 0.569 120.785 120.400 -0.306 0.000 3.117 47 K HA -0.144 4.172 4.320 -0.007 0.000 0.269 47 K C -0.899 175.280 176.600 -0.700 0.000 1.098 47 K CA 0.467 56.408 56.287 -0.577 0.000 0.785 47 K CB -1.879 30.173 32.500 -0.747 0.000 1.242 47 K HN 0.355 nan 8.250 nan 0.000 0.491 48 L N 0.549 121.517 121.223 -0.425 0.000 2.346 48 L HA 0.546 4.882 4.340 -0.007 0.000 0.274 48 L C 0.291 177.065 176.870 -0.160 0.000 1.007 48 L CA -1.049 53.592 54.840 -0.332 0.000 0.818 48 L CB 1.605 43.380 42.059 -0.474 0.000 1.284 48 L HN 0.052 nan 8.230 nan 0.000 0.424 49 I N 2.754 123.281 120.570 -0.072 0.000 2.361 49 I HA 0.238 4.404 4.170 -0.007 0.000 0.282 49 I C -0.200 175.992 176.117 0.124 0.000 1.075 49 I CA -0.301 61.020 61.300 0.035 0.000 1.205 49 I CB 0.045 38.036 38.000 -0.015 0.000 1.406 49 I HN 0.692 nan 8.210 nan 0.000 0.481 50 H N 1.512 120.563 119.070 -0.031 0.000 2.771 50 H HA 0.650 5.202 4.556 -0.007 0.000 0.367 50 H C 0.818 176.183 175.328 0.061 0.000 1.172 50 H CA -1.089 54.962 56.048 0.005 0.000 1.186 50 H CB 1.744 31.494 29.762 -0.020 0.000 1.790 50 H HN 0.331 nan 8.280 nan 0.000 0.556 51 G N -0.581 108.230 108.800 0.018 0.000 2.777 51 G HA2 0.308 4.264 3.960 -0.007 0.000 0.211 51 G HA3 0.308 4.264 3.960 -0.007 0.000 0.211 51 G C 0.786 175.702 174.900 0.026 0.000 1.149 51 G CA -0.184 44.867 45.100 -0.081 0.000 0.785 51 G HN 1.337 nan 8.290 nan 0.000 0.536 52 G N -0.042 108.686 108.800 -0.119 0.000 2.545 52 G HA2 -0.146 3.810 3.960 -0.007 0.000 0.279 52 G HA3 -0.146 3.810 3.960 -0.007 0.000 0.279 52 G C 0.721 175.483 174.900 -0.230 0.000 1.131 52 G CA 0.217 45.106 45.100 -0.353 0.000 1.100 52 G HN 0.586 nan 8.290 nan 0.000 0.525 53 L N 1.083 122.166 121.223 -0.233 0.000 2.021 53 L HA -0.128 4.208 4.340 -0.007 0.000 0.215 53 L C 2.929 179.573 176.870 -0.376 0.000 1.074 53 L CA 3.263 57.777 54.840 -0.544 0.000 0.760 53 L CB -0.291 41.240 42.059 -0.880 0.000 0.889 53 L HN 0.740 nan 8.230 nan 0.000 0.433 54 R N -2.160 118.103 120.500 -0.396 0.000 2.189 54 R HA -0.190 4.146 4.340 -0.007 0.000 0.223 54 R C 1.711 177.913 176.300 -0.163 0.000 1.092 54 R CA 1.466 57.386 56.100 -0.301 0.000 0.989 54 R CB -0.855 29.292 30.300 -0.255 0.000 0.876 54 R HN 0.387 nan 8.270 nan 0.000 0.457 55 Y N 1.243 121.530 120.300 -0.022 0.000 2.571 55 Y HA 0.072 4.618 4.550 -0.007 0.000 0.294 55 Y C 1.976 177.801 175.900 -0.124 0.000 1.141 55 Y CA -0.175 57.921 58.100 -0.006 0.000 1.308 55 Y CB -0.346 38.109 38.460 -0.009 0.000 1.002 55 Y HN -0.007 nan 8.280 nan 0.000 0.551 56 L N -0.324 120.874 121.223 -0.041 0.000 2.093 56 L HA -0.183 4.153 4.340 -0.007 0.000 0.208 56 L C 2.172 178.844 176.870 -0.331 0.000 1.085 56 L CA 1.348 56.121 54.840 -0.112 0.000 0.755 56 L CB -0.385 41.672 42.059 -0.004 0.000 0.904 56 L HN 0.207 nan 8.230 nan 0.000 0.435 57 E N -0.832 119.127 120.200 -0.401 0.000 2.265 57 E HA -0.183 4.163 4.350 -0.007 0.000 0.196 57 E C 1.509 177.548 176.600 -0.936 0.000 0.996 57 E CA 0.645 56.670 56.400 -0.624 0.000 0.832 57 E CB 0.114 29.475 29.700 -0.566 0.000 0.756 57 E HN 0.560 nan 8.360 nan 0.000 0.491 58 H N -1.311 117.452 119.070 -0.513 0.000 2.551 58 H HA 0.059 4.610 4.556 -0.007 0.000 0.271 58 H C -0.249 174.817 175.328 -0.437 0.000 0.984 58 H CA 0.218 56.008 56.048 -0.429 0.000 1.164 58 H CB 0.280 29.934 29.762 -0.179 0.000 1.437 58 H HN 0.254 nan 8.280 nan 0.000 0.550 59 Y N 0.165 120.276 120.300 -0.316 0.000 4.272 59 Y HA -0.202 4.343 4.550 -0.007 0.000 0.232 59 Y C 0.168 175.553 175.900 -0.857 0.000 1.149 59 Y CA 0.030 57.622 58.100 -0.848 0.000 1.961 59 Y CB -1.975 36.229 38.460 -0.427 0.000 1.611 59 Y HN 0.175 nan 8.280 nan 0.000 0.682 60 E N 0.818 120.782 120.200 -0.393 0.000 2.346 60 E HA 0.079 4.424 4.350 -0.007 0.000 0.317 60 E C 0.661 177.189 176.600 -0.120 0.000 1.404 60 E CA 0.011 56.294 56.400 -0.194 0.000 1.534 60 E CB -0.445 29.193 29.700 -0.103 0.000 1.309 60 E HN 0.437 nan 8.360 nan 0.000 0.499 61 F N 0.431 120.448 119.950 0.111 0.000 2.171 61 F HA -0.131 4.391 4.527 -0.007 0.000 0.300 61 F C 2.492 178.322 175.800 0.051 0.000 1.090 61 F CA 0.833 58.887 58.000 0.091 0.000 1.293 61 F CB -0.427 38.629 39.000 0.093 0.000 1.013 61 F HN 0.244 nan 8.300 nan 0.000 0.486 62 R N 0.621 121.233 120.500 0.186 0.000 2.070 62 R HA -0.188 4.148 4.340 -0.007 0.000 0.233 62 R C 2.278 178.615 176.300 0.062 0.000 1.137 62 R CA 1.635 57.792 56.100 0.095 0.000 0.945 62 R CB -0.839 29.478 30.300 0.028 0.000 0.845 62 R HN 0.321 nan 8.270 nan 0.000 0.430 63 L N 0.934 122.172 121.223 0.024 0.000 1.994 63 L HA -0.140 4.195 4.340 -0.007 0.000 0.208 63 L C 2.255 179.165 176.870 0.067 0.000 1.071 63 L CA 1.616 56.465 54.840 0.015 0.000 0.745 63 L CB -0.645 41.380 42.059 -0.056 0.000 0.892 63 L HN 0.002 nan 8.230 nan 0.000 0.431 64 V N 0.093 120.075 119.914 0.114 0.000 2.332 64 V HA -0.293 3.823 4.120 -0.007 0.000 0.248 64 V C 2.779 178.916 176.094 0.072 0.000 1.055 64 V CA 1.872 64.254 62.300 0.136 0.000 1.038 64 V CB -1.241 30.712 31.823 0.218 0.000 0.651 64 V HN 0.756 nan 8.190 nan 0.000 0.450 65 S N 0.036 115.791 115.700 0.093 0.000 2.355 65 S HA -0.282 4.184 4.470 -0.007 0.000 0.222 65 S C 1.968 176.578 174.600 0.016 0.000 1.031 65 S CA 1.714 59.942 58.200 0.047 0.000 0.993 65 S CB -0.498 62.745 63.200 0.070 0.000 0.859 65 S HN 0.727 nan 8.310 nan 0.000 0.453 66 E N 1.788 122.010 120.200 0.036 0.000 2.077 66 E HA -0.088 4.258 4.350 -0.007 0.000 0.193 66 E C 2.176 178.775 176.600 -0.000 0.000 0.989 66 E CA 0.951 57.368 56.400 0.028 0.000 0.800 66 E CB -0.485 29.254 29.700 0.065 0.000 0.746 66 E HN 0.643 nan 8.360 nan 0.000 0.452 67 A N 1.095 123.917 122.820 0.003 0.000 1.877 67 A HA -0.155 4.161 4.320 -0.007 0.000 0.216 67 A C 2.208 179.754 177.584 -0.063 0.000 1.186 67 A CA 1.167 53.191 52.037 -0.021 0.000 0.620 67 A CB -0.714 18.275 19.000 -0.019 0.000 0.822 67 A HN 0.308 nan 8.150 nan 0.000 0.443 68 L N -0.757 120.406 121.223 -0.101 0.000 1.989 68 L HA -0.243 4.092 4.340 -0.007 0.000 0.211 68 L C 3.107 179.910 176.870 -0.112 0.000 1.071 68 L CA 1.328 56.066 54.840 -0.171 0.000 0.749 68 L CB -0.564 41.350 42.059 -0.241 0.000 0.890 68 L HN 0.446 nan 8.230 nan 0.000 0.431 69 A N -0.881 121.893 122.820 -0.077 0.000 1.969 69 A HA -0.169 4.147 4.320 -0.007 0.000 0.218 69 A C 2.163 179.715 177.584 -0.053 0.000 1.169 69 A CA 1.269 53.272 52.037 -0.057 0.000 0.635 69 A CB -0.312 18.665 19.000 -0.038 0.000 0.810 69 A HN 0.336 nan 8.150 nan 0.000 0.445 70 E N 0.113 120.278 120.200 -0.058 0.000 2.268 70 E HA -0.126 4.219 4.350 -0.007 0.000 0.195 70 E C 2.110 178.681 176.600 -0.049 0.000 0.995 70 E CA 0.493 56.853 56.400 -0.068 0.000 0.836 70 E CB -0.289 29.359 29.700 -0.087 0.000 0.763 70 E HN 0.628 nan 8.360 nan 0.000 0.491 71 R N 0.762 121.239 120.500 -0.039 0.000 2.115 71 R HA -0.178 4.158 4.340 -0.007 0.000 0.239 71 R C 2.225 178.522 176.300 -0.006 0.000 1.133 71 R CA 1.727 57.816 56.100 -0.019 0.000 0.935 71 R CB -0.322 29.964 30.300 -0.024 0.000 0.853 71 R HN 0.273 nan 8.270 nan 0.000 0.433 72 E N 0.211 120.405 120.200 -0.010 0.000 2.150 72 E HA -0.131 4.215 4.350 -0.007 0.000 0.193 72 E C 2.092 178.694 176.600 0.003 0.000 0.985 72 E CA 1.147 57.550 56.400 0.005 0.000 0.814 72 E CB 0.013 29.714 29.700 0.001 0.000 0.752 72 E HN 0.151 nan 8.360 nan 0.000 0.466 73 V N 1.190 121.095 119.914 -0.017 0.000 2.307 73 V HA -0.238 3.878 4.120 -0.007 0.000 0.245 73 V C 2.229 178.315 176.094 -0.013 0.000 1.045 73 V CA 1.297 63.581 62.300 -0.026 0.000 1.024 73 V CB -0.327 31.459 31.823 -0.062 0.000 0.651 73 V HN 0.178 nan 8.190 nan 0.000 0.449 74 L N -1.006 120.211 121.223 -0.010 0.000 2.083 74 L HA -0.121 4.214 4.340 -0.007 0.000 0.209 74 L C 2.184 179.079 176.870 0.042 0.000 1.083 74 L CA 1.485 56.339 54.840 0.023 0.000 0.752 74 L CB -0.863 41.217 42.059 0.034 0.000 0.899 74 L HN 0.221 nan 8.230 nan 0.000 0.433 75 L N -0.549 120.698 121.223 0.040 0.000 2.042 75 L HA -0.245 4.091 4.340 -0.007 0.000 0.210 75 L C 2.379 179.294 176.870 0.075 0.000 1.076 75 L CA 1.816 56.695 54.840 0.065 0.000 0.749 75 L CB -0.582 41.516 42.059 0.066 0.000 0.893 75 L HN 0.248 nan 8.230 nan 0.000 0.432 76 K N -1.807 118.627 120.400 0.057 0.000 2.243 76 K HA -0.019 4.297 4.320 -0.007 0.000 0.201 76 K C 2.008 178.647 176.600 0.067 0.000 1.051 76 K CA 0.881 57.204 56.287 0.059 0.000 0.970 76 K CB -0.048 32.477 32.500 0.042 0.000 0.755 76 K HN 0.302 nan 8.250 nan 0.000 0.465 77 M N 0.036 119.674 119.600 0.063 0.000 2.200 77 M HA -0.037 4.438 4.480 -0.007 0.000 0.265 77 M C 0.810 177.185 176.300 0.125 0.000 1.066 77 M CA 0.959 56.305 55.300 0.076 0.000 1.127 77 M CB 0.368 33.003 32.600 0.058 0.000 1.379 77 M HN 0.003 nan 8.290 nan 0.000 0.420 78 A N 0.202 123.103 122.820 0.135 0.000 3.355 78 A HA 0.356 4.671 4.320 -0.007 0.000 0.290 78 A C -2.003 175.683 177.584 0.169 0.000 0.973 78 A CA -0.956 51.203 52.037 0.202 0.000 0.933 78 A CB -0.170 18.887 19.000 0.095 0.000 1.138 78 A HN 0.092 nan 8.150 nan 0.000 0.490 79 P HA -0.202 nan 4.420 nan 0.000 0.225 79 P C 0.944 178.365 177.300 0.202 0.000 1.148 79 P CA 1.315 64.523 63.100 0.179 0.000 0.779 79 P CB -0.183 31.601 31.700 0.139 0.000 0.780 80 H N 0.436 119.540 119.070 0.057 0.000 2.502 80 H HA 0.055 4.607 4.556 -0.008 0.000 0.283 80 H C 1.691 177.093 175.328 0.124 0.000 1.015 80 H CA 0.891 56.968 56.048 0.047 0.000 1.298 80 H CB -0.825 28.917 29.762 -0.032 0.000 1.411 80 H HN 0.285 nan 8.280 nan 0.000 0.556 81 I N -2.553 117.814 120.570 -0.338 0.000 4.327 81 I HA 0.638 4.804 4.170 -0.007 0.000 0.331 81 I C 0.581 176.785 176.117 0.144 0.000 1.348 81 I CA -0.527 60.704 61.300 -0.114 0.000 1.152 81 I CB 0.721 38.520 38.000 -0.336 0.000 1.151 81 I HN 0.187 nan 8.210 nan 0.000 0.410 82 A N 1.914 124.820 122.820 0.142 0.000 2.374 82 A HA 0.884 5.200 4.320 -0.007 0.000 0.317 82 A C -0.939 176.826 177.584 0.302 0.000 1.094 82 A CA -0.431 51.686 52.037 0.132 0.000 0.765 82 A CB 1.333 20.346 19.000 0.022 0.000 1.268 82 A HN 0.437 nan 8.150 nan 0.000 0.438 83 F N -1.271 118.796 119.950 0.195 0.000 2.719 83 F HA 0.729 5.253 4.527 -0.006 0.000 0.309 83 F C -3.442 172.464 175.800 0.177 0.000 1.138 83 F CA -2.532 55.565 58.000 0.161 0.000 0.943 83 F CB 0.570 39.655 39.000 0.143 0.000 1.304 83 F HN 0.290 nan 8.300 nan 0.000 0.445 84 P HA 0.368 nan 4.420 nan 0.000 0.269 84 P C -0.960 176.535 177.300 0.325 0.000 1.215 84 P CA -0.140 63.113 63.100 0.255 0.000 0.780 84 P CB 0.762 32.589 31.700 0.211 0.000 0.898 85 M N 1.771 121.525 119.600 0.257 0.000 2.421 85 M HA 0.401 4.877 4.480 -0.007 0.000 0.287 85 M C -1.364 175.060 176.300 0.206 0.000 1.183 85 M CA -0.719 54.708 55.300 0.211 0.000 0.916 85 M CB 1.913 34.606 32.600 0.155 0.000 1.701 85 M HN 0.087 nan 8.290 nan 0.000 0.470 86 R N 2.652 123.173 120.500 0.036 0.000 2.407 86 R HA 0.600 4.936 4.340 -0.007 0.000 0.303 86 R C -1.765 174.434 176.300 -0.168 0.000 0.981 86 R CA -0.248 55.874 56.100 0.038 0.000 0.905 86 R CB 1.011 31.316 30.300 0.009 0.000 1.099 86 R HN 0.533 nan 8.270 nan 0.000 0.459 87 F N 1.532 121.271 119.950 -0.352 0.000 2.482 87 F HA 0.482 5.005 4.527 -0.007 0.000 0.331 87 F C 0.744 176.369 175.800 -0.292 0.000 1.115 87 F CA -0.781 56.989 58.000 -0.384 0.000 0.955 87 F CB 1.506 40.124 39.000 -0.636 0.000 1.136 87 F HN 0.084 nan 8.300 nan 0.000 0.452 88 R N 3.005 123.449 120.500 -0.093 0.000 2.255 88 R HA 0.529 4.865 4.340 -0.007 0.000 0.326 88 R C -1.319 175.111 176.300 0.216 0.000 0.986 88 R CA -1.006 55.083 56.100 -0.018 0.000 0.847 88 R CB 1.683 31.757 30.300 -0.376 0.000 1.111 88 R HN 0.483 nan 8.270 nan 0.000 0.452 89 L N 5.869 127.321 121.223 0.382 0.000 2.264 89 L HA 0.431 4.767 4.340 -0.007 0.000 0.287 89 L C -2.534 174.587 176.870 0.417 0.000 1.039 89 L CA -2.177 52.911 54.840 0.413 0.000 0.829 89 L CB 1.119 43.462 42.059 0.473 0.000 1.211 89 L HN 0.383 nan 8.230 nan 0.000 0.427 90 P HA 0.082 nan 4.420 nan 0.000 0.271 90 P C -1.251 176.235 177.300 0.309 0.000 1.220 90 P CA 0.048 63.301 63.100 0.256 0.000 0.768 90 P CB 0.305 32.072 31.700 0.113 0.000 0.848 91 H N 3.936 123.116 119.070 0.183 0.000 2.767 91 H HA 0.238 4.789 4.556 -0.007 0.000 0.316 91 H C 0.049 175.454 175.328 0.128 0.000 1.059 91 H CA 0.312 56.472 56.048 0.187 0.000 1.461 91 H CB 0.301 30.133 29.762 0.117 0.000 1.475 91 H HN 0.215 nan 8.280 nan 0.000 0.531 92 R N 7.251 127.594 120.500 -0.262 0.000 2.564 92 R HA 0.130 4.465 4.340 -0.007 0.000 0.282 92 R C -2.018 174.073 176.300 -0.349 0.000 1.573 92 R CA -1.584 54.389 56.100 -0.211 0.000 1.588 92 R CB 1.171 31.449 30.300 -0.035 0.000 1.154 92 R HN 0.621 nan 8.270 nan 0.000 0.606 93 P HA -0.285 nan 4.420 nan 0.000 0.218 93 P C 0.959 178.214 177.300 -0.074 0.000 1.152 93 P CA 1.640 64.556 63.100 -0.307 0.000 0.857 93 P CB -0.055 31.568 31.700 -0.128 0.000 0.787 94 H N -1.418 117.577 119.070 -0.125 0.000 2.563 94 H HA 0.079 4.630 4.556 -0.007 0.000 0.272 94 H C 1.394 176.681 175.328 -0.068 0.000 1.005 94 H CA 0.397 56.403 56.048 -0.070 0.000 1.171 94 H CB -0.479 29.246 29.762 -0.063 0.000 1.351 94 H HN 0.100 nan 8.280 nan 0.000 0.602 95 L N 0.143 121.057 121.223 -0.515 0.000 2.435 95 L HA 0.341 4.677 4.340 -0.007 0.000 0.195 95 L C 0.591 177.311 176.870 -0.249 0.000 1.072 95 L CA 0.757 55.323 54.840 -0.456 0.000 0.833 95 L CB 0.294 42.081 42.059 -0.454 0.000 1.081 95 L HN 0.052 nan 8.230 nan 0.000 0.485 96 R N 0.165 120.538 120.500 -0.211 0.000 2.533 96 R HA 0.375 4.711 4.340 -0.007 0.000 0.288 96 R C -2.562 173.655 176.300 -0.139 0.000 1.039 96 R CA -1.672 54.312 56.100 -0.195 0.000 0.909 96 R CB 2.014 32.198 30.300 -0.193 0.000 1.195 96 R HN -0.102 nan 8.270 nan 0.000 0.438 97 P HA 0.027 nan 4.420 nan 0.000 0.275 97 P C 0.201 177.387 177.300 -0.190 0.000 1.228 97 P CA 0.028 63.033 63.100 -0.158 0.000 0.786 97 P CB 1.200 32.738 31.700 -0.271 0.000 0.927 98 A N 4.457 127.347 122.820 0.116 0.000 1.917 98 A HA -0.182 4.134 4.320 -0.007 0.000 0.219 98 A C 2.043 179.580 177.584 -0.078 0.000 1.182 98 A CA 1.841 53.895 52.037 0.029 0.000 0.633 98 A CB -1.867 17.163 19.000 0.049 0.000 0.819 98 A HN 0.842 nan 8.150 nan 0.000 0.448 99 W N -0.939 120.376 121.300 0.025 0.000 2.374 99 W HA -0.159 4.497 4.660 -0.007 0.000 0.288 99 W C 1.931 178.430 176.519 -0.033 0.000 1.218 99 W CA 1.291 58.632 57.345 -0.008 0.000 1.245 99 W CB -0.976 28.488 29.460 0.005 0.000 1.126 99 W HN 0.388 nan 8.180 nan 0.000 0.545 100 M N 0.853 119.851 119.600 -1.003 0.000 2.099 100 M HA -0.184 4.291 4.480 -0.007 0.000 0.262 100 M C 2.102 178.145 176.300 -0.428 0.000 1.067 100 M CA 1.735 56.491 55.300 -0.905 0.000 1.124 100 M CB -0.368 31.539 32.600 -1.155 0.000 1.353 100 M HN -0.212 nan 8.290 nan 0.000 0.410 101 I N 0.665 120.974 120.570 -0.435 0.000 2.163 101 I HA -0.312 3.854 4.170 -0.007 0.000 0.243 101 I C 2.413 178.271 176.117 -0.431 0.000 1.085 101 I CA 1.669 62.685 61.300 -0.473 0.000 1.347 101 I CB -1.541 36.028 38.000 -0.720 0.000 1.044 101 I HN 0.411 nan 8.210 nan 0.000 0.408 102 R N 0.530 120.822 120.500 -0.347 0.000 2.083 102 R HA -0.153 4.183 4.340 -0.007 0.000 0.237 102 R C 2.358 178.648 176.300 -0.017 0.000 1.137 102 R CA 1.375 57.377 56.100 -0.164 0.000 0.951 102 R CB -0.473 29.805 30.300 -0.038 0.000 0.851 102 R HN 0.350 nan 8.270 nan 0.000 0.434 103 I N 0.325 120.902 120.570 0.013 0.000 2.163 103 I HA -0.230 3.936 4.170 -0.007 0.000 0.243 103 I C 2.629 178.818 176.117 0.121 0.000 1.085 103 I CA 1.622 62.980 61.300 0.096 0.000 1.347 103 I CB -0.852 37.224 38.000 0.126 0.000 1.044 103 I HN 0.334 nan 8.210 nan 0.000 0.408 104 G N 1.047 109.846 108.800 -0.003 0.000 2.459 104 G HA2 -0.237 3.718 3.960 -0.007 0.000 0.217 104 G HA3 -0.237 3.718 3.960 -0.007 0.000 0.217 104 G C 1.528 176.418 174.900 -0.015 0.000 1.183 104 G CA 0.556 45.638 45.100 -0.030 0.000 0.776 104 G HN 0.160 nan 8.290 nan 0.000 0.552 105 L N -0.337 120.835 121.223 -0.086 0.000 2.127 105 L HA 0.060 4.395 4.340 -0.007 0.000 0.211 105 L C 2.400 179.329 176.870 0.098 0.000 1.089 105 L CA 1.015 55.827 54.840 -0.047 0.000 0.757 105 L CB -0.941 41.066 42.059 -0.087 0.000 0.899 105 L HN 0.284 nan 8.230 nan 0.000 0.434 106 F N -0.284 119.687 119.950 0.035 0.000 2.075 106 F HA -0.260 4.263 4.527 -0.007 0.000 0.297 106 F C 2.485 178.375 175.800 0.150 0.000 1.113 106 F CA 1.643 59.716 58.000 0.123 0.000 1.218 106 F CB -0.170 38.914 39.000 0.141 0.000 0.984 106 F HN 0.007 nan 8.300 nan 0.000 0.472 107 M N -1.410 118.340 119.600 0.250 0.000 2.117 107 M HA -0.266 4.210 4.480 -0.007 0.000 0.262 107 M C 2.120 178.462 176.300 0.070 0.000 1.065 107 M CA 1.760 57.154 55.300 0.156 0.000 1.114 107 M CB -0.902 31.839 32.600 0.235 0.000 1.361 107 M HN 0.197 nan 8.290 nan 0.000 0.408 108 Y N 1.343 121.599 120.300 -0.072 0.000 2.256 108 Y HA -0.264 4.281 4.550 -0.008 0.000 0.288 108 Y C 2.007 177.808 175.900 -0.165 0.000 1.155 108 Y CA 1.564 59.597 58.100 -0.111 0.000 1.203 108 Y CB -0.279 38.081 38.460 -0.166 0.000 0.980 108 Y HN 0.272 nan 8.280 nan 0.000 0.530 109 D N -2.366 117.909 120.400 -0.208 0.000 2.305 109 D HA -0.060 4.576 4.640 -0.007 0.000 0.206 109 D C 1.367 177.240 176.300 -0.712 0.000 0.974 109 D CA 1.081 54.793 54.000 -0.480 0.000 0.871 109 D CB 0.029 40.452 40.800 -0.628 0.000 0.947 109 D HN 0.515 nan 8.370 nan 0.000 0.516 110 H N -0.761 118.132 119.070 -0.295 0.000 3.241 110 H HA 0.137 4.688 4.556 -0.007 0.000 0.260 110 H C 1.644 176.871 175.328 -0.167 0.000 1.084 110 H CA -0.231 55.649 56.048 -0.279 0.000 1.203 110 H CB 0.729 30.204 29.762 -0.478 0.000 1.524 110 H HN -0.005 nan 8.280 nan 0.000 0.521 111 L N 1.287 122.483 121.223 -0.045 0.000 2.353 111 L HA 0.110 4.446 4.340 -0.007 0.000 0.220 111 L C 0.917 177.770 176.870 -0.028 0.000 1.133 111 L CA 0.912 55.746 54.840 -0.010 0.000 0.798 111 L CB -0.092 41.987 42.059 0.034 0.000 0.922 111 L HN 0.199 nan 8.230 nan 0.000 0.445 112 G N -1.593 107.165 108.800 -0.068 0.000 2.667 112 G HA2 0.363 4.319 3.960 -0.007 0.000 0.298 112 G HA3 0.363 4.319 3.960 -0.007 0.000 0.298 112 G C -1.245 173.617 174.900 -0.064 0.000 1.377 112 G CA -0.787 44.274 45.100 -0.064 0.000 0.964 112 G HN -0.241 nan 8.290 nan 0.000 0.493 113 K N 0.451 120.827 120.400 -0.040 0.000 2.453 113 K HA 0.133 4.448 4.320 -0.007 0.000 0.280 113 K C 0.404 176.980 176.600 -0.041 0.000 1.045 113 K CA 0.242 56.512 56.287 -0.029 0.000 1.059 113 K CB 0.243 32.734 32.500 -0.016 0.000 0.901 113 K HN 0.498 nan 8.250 nan 0.000 0.475 114 R N 3.069 123.546 120.500 -0.038 0.000 2.407 114 R HA 0.198 4.534 4.340 -0.007 0.000 0.298 114 R C -0.160 176.132 176.300 -0.013 0.000 1.166 114 R CA -0.120 55.956 56.100 -0.040 0.000 1.006 114 R CB 0.617 30.872 30.300 -0.074 0.000 1.145 114 R HN 0.601 nan 8.270 nan 0.000 0.538 115 T N 0.028 114.581 114.554 -0.002 0.000 3.051 115 T HA -0.042 4.304 4.350 -0.007 0.000 0.255 115 T C 1.281 175.992 174.700 0.019 0.000 1.085 115 T CA 1.401 63.507 62.100 0.011 0.000 1.109 115 T CB 0.308 69.183 68.868 0.013 0.000 0.921 115 T HN 0.653 nan 8.240 nan 0.000 0.488 116 S N -0.271 115.442 115.700 0.021 0.000 2.727 116 S HA 0.327 4.792 4.470 -0.007 0.000 0.249 116 S C 0.468 175.092 174.600 0.040 0.000 1.079 116 S CA -0.458 57.763 58.200 0.034 0.000 0.912 116 S CB -0.351 62.874 63.200 0.041 0.000 0.861 116 S HN 0.257 nan 8.310 nan 0.000 0.484 117 L N 3.574 124.819 121.223 0.036 0.000 2.513 117 L HA 0.315 4.651 4.340 -0.007 0.000 0.272 117 L C -2.334 174.564 176.870 0.045 0.000 1.187 117 L CA -1.576 53.294 54.840 0.050 0.000 0.895 117 L CB -0.168 41.916 42.059 0.042 0.000 1.147 117 L HN 0.128 nan 8.230 nan 0.000 0.483 118 P HA 0.033 nan 4.420 nan 0.000 0.271 118 P C 0.073 177.411 177.300 0.064 0.000 1.238 118 P CA -0.207 62.930 63.100 0.061 0.000 0.794 118 P CB 0.510 32.253 31.700 0.072 0.000 0.959 119 G N -0.229 108.606 108.800 0.058 0.000 2.502 119 G HA2 0.448 4.403 3.960 -0.007 0.000 0.305 119 G HA3 0.448 4.403 3.960 -0.007 0.000 0.305 119 G C -0.201 174.765 174.900 0.110 0.000 1.190 119 G CA -0.345 44.788 45.100 0.055 0.000 0.933 119 G HN 0.578 nan 8.290 nan 0.000 0.503 120 S N -1.449 114.329 115.700 0.130 0.000 2.600 120 S HA 0.620 5.085 4.470 -0.007 0.000 0.265 120 S C 0.195 174.897 174.600 0.171 0.000 1.325 120 S CA 0.299 58.616 58.200 0.194 0.000 1.002 120 S CB 1.593 64.909 63.200 0.194 0.000 0.921 120 S HN 1.084 nan 8.310 nan 0.000 0.554 121 T N -0.712 113.964 114.554 0.202 0.000 2.769 121 T HA 0.609 4.955 4.350 -0.007 0.000 0.306 121 T C -0.160 174.663 174.700 0.204 0.000 1.400 121 T CA -0.175 62.025 62.100 0.167 0.000 1.007 121 T CB 0.886 69.816 68.868 0.104 0.000 1.392 121 T HN 1.170 nan 8.240 nan 0.000 0.500 122 G N 1.052 109.927 108.800 0.126 0.000 2.451 122 G HA2 0.716 4.671 3.960 -0.007 0.000 0.303 122 G HA3 0.716 4.671 3.960 -0.007 0.000 0.303 122 G C -1.250 173.569 174.900 -0.134 0.000 1.166 122 G CA -0.629 44.485 45.100 0.024 0.000 0.884 122 G HN 0.788 nan 8.290 nan 0.000 0.514 123 L N 0.232 121.258 121.223 -0.329 0.000 2.393 123 L HA 0.623 4.959 4.340 -0.007 0.000 0.260 123 L C -0.192 176.317 176.870 -0.603 0.000 1.002 123 L CA -1.031 53.530 54.840 -0.465 0.000 0.818 123 L CB 2.632 44.329 42.059 -0.603 0.000 1.369 123 L HN 0.326 nan 8.230 nan 0.000 0.412 124 R N 1.475 121.617 120.500 -0.597 0.000 2.534 124 R HA 0.559 4.895 4.340 -0.007 0.000 0.301 124 R C -1.721 174.251 176.300 -0.546 0.000 0.961 124 R CA -0.545 55.285 56.100 -0.449 0.000 0.871 124 R CB 1.963 32.130 30.300 -0.221 0.000 1.170 124 R HN 0.362 nan 8.270 nan 0.000 0.446 125 F N 0.734 120.658 119.950 -0.042 0.000 2.444 125 F HA 0.463 4.985 4.527 -0.008 0.000 0.342 125 F C 1.186 176.968 175.800 -0.030 0.000 1.121 125 F CA -0.571 57.410 58.000 -0.031 0.000 0.997 125 F CB 1.985 40.963 39.000 -0.036 0.000 1.130 125 F HN 0.516 nan 8.300 nan 0.000 0.454 126 G N 0.704 109.588 108.800 0.140 0.000 2.613 126 G HA2 0.488 4.444 3.960 -0.007 0.000 0.303 126 G HA3 0.488 4.444 3.960 -0.007 0.000 0.303 126 G C 0.641 175.578 174.900 0.062 0.000 1.312 126 G CA -0.393 44.751 45.100 0.073 0.000 1.036 126 G HN 0.778 nan 8.290 nan 0.000 0.513 127 A N -0.928 121.913 122.820 0.034 0.000 2.178 127 A HA -0.018 4.298 4.320 -0.007 0.000 0.218 127 A C 1.599 179.196 177.584 0.022 0.000 1.157 127 A CA 1.236 53.285 52.037 0.021 0.000 0.689 127 A CB -0.431 18.577 19.000 0.013 0.000 0.787 127 A HN 0.642 nan 8.150 nan 0.000 0.465 128 N N -0.249 118.471 118.700 0.034 0.000 2.238 128 N HA 0.081 4.817 4.740 -0.007 0.000 0.222 128 N C 0.321 175.860 175.510 0.048 0.000 1.133 128 N CA 0.237 53.308 53.050 0.035 0.000 0.854 128 N CB 0.456 38.963 38.487 0.033 0.000 1.041 128 N HN 0.501 nan 8.380 nan 0.000 0.510 129 S N -0.394 115.340 115.700 0.056 0.000 2.652 129 S HA 0.157 4.622 4.470 -0.007 0.000 0.267 129 S C 1.528 176.137 174.600 0.014 0.000 1.201 129 S CA -0.701 57.541 58.200 0.070 0.000 0.996 129 S CB 1.016 64.298 63.200 0.136 0.000 1.054 129 S HN -0.004 nan 8.310 nan 0.000 0.561 130 V N -1.539 118.365 119.914 -0.016 0.000 3.235 130 V HA 0.352 4.468 4.120 -0.007 0.000 0.259 130 V C 0.653 176.657 176.094 -0.151 0.000 1.133 130 V CA 0.200 62.499 62.300 -0.003 0.000 1.128 130 V CB -1.249 30.625 31.823 0.085 0.000 0.757 130 V HN 0.633 nan 8.190 nan 0.000 0.469 131 L N 0.735 121.740 121.223 -0.363 0.000 2.456 131 L HA 0.387 4.722 4.340 -0.007 0.000 0.257 131 L C 0.641 177.329 176.870 -0.303 0.000 1.162 131 L CA -0.511 53.998 54.840 -0.551 0.000 0.808 131 L CB 0.493 42.097 42.059 -0.759 0.000 1.136 131 L HN 0.045 nan 8.230 nan 0.000 0.466 132 K N 1.944 122.166 120.400 -0.297 0.000 2.319 132 K HA 0.061 4.377 4.320 -0.007 0.000 0.265 132 K C -1.417 175.094 176.600 -0.149 0.000 1.000 132 K CA -1.193 54.983 56.287 -0.185 0.000 0.943 132 K CB 0.555 32.943 32.500 -0.187 0.000 0.950 132 K HN 0.366 nan 8.250 nan 0.000 0.485 133 P HA -0.280 nan 4.420 nan 0.000 0.216 133 P C 0.828 178.094 177.300 -0.056 0.000 1.153 133 P CA 1.640 64.706 63.100 -0.057 0.000 0.858 133 P CB 0.093 31.769 31.700 -0.041 0.000 0.789 134 E N 0.503 120.655 120.200 -0.080 0.000 2.209 134 E HA -0.135 4.211 4.350 -0.007 0.000 0.196 134 E C 1.018 177.576 176.600 -0.071 0.000 0.993 134 E CA 0.622 56.976 56.400 -0.076 0.000 0.819 134 E CB -0.881 28.758 29.700 -0.101 0.000 0.745 134 E HN 0.339 nan 8.360 nan 0.000 0.477 135 I N 2.023 122.529 120.570 -0.107 0.000 2.363 135 I HA 0.063 4.229 4.170 -0.007 0.000 0.292 135 I C 1.133 177.268 176.117 0.030 0.000 1.075 135 I CA 0.086 61.334 61.300 -0.088 0.000 1.333 135 I CB 0.727 38.588 38.000 -0.231 0.000 1.415 135 I HN -0.048 nan 8.210 nan 0.000 0.502 136 K N 5.422 125.895 120.400 0.122 0.000 2.412 136 K HA 0.256 4.572 4.320 -0.007 0.000 0.202 136 K C 0.495 177.228 176.600 0.222 0.000 1.102 136 K CA -0.213 56.183 56.287 0.180 0.000 1.027 136 K CB 1.031 33.579 32.500 0.081 0.000 0.931 136 K HN 0.472 nan 8.250 nan 0.000 0.557 137 R N 0.152 120.808 120.500 0.260 0.000 2.795 137 R HA 0.532 4.867 4.340 -0.007 0.000 0.275 137 R C -1.074 175.315 176.300 0.147 0.000 0.981 137 R CA -0.575 55.560 56.100 0.059 0.000 0.917 137 R CB 2.054 32.328 30.300 -0.043 0.000 1.202 137 R HN 0.135 nan 8.270 nan 0.000 0.469 138 G N 1.243 109.881 108.800 -0.270 0.000 2.634 138 G HA2 0.586 4.541 3.960 -0.007 0.000 0.309 138 G HA3 0.586 4.541 3.960 -0.007 0.000 0.309 138 G C -1.886 172.494 174.900 -0.866 0.000 1.299 138 G CA -0.620 44.340 45.100 -0.233 0.000 0.798 138 G HN 0.337 nan 8.290 nan 0.000 0.490 139 F N -0.647 119.412 119.950 0.182 0.000 2.645 139 F HA 0.726 5.248 4.527 -0.007 0.000 0.310 139 F C -0.194 175.724 175.800 0.197 0.000 1.102 139 F CA -0.788 57.296 58.000 0.139 0.000 0.952 139 F CB 2.819 41.900 39.000 0.134 0.000 1.326 139 F HN 0.537 nan 8.300 nan 0.000 0.456 140 E N 1.186 121.604 120.200 0.363 0.000 2.272 140 E HA 0.559 4.904 4.350 -0.007 0.000 0.269 140 E C -1.905 174.906 176.600 0.352 0.000 0.877 140 E CA -0.652 55.910 56.400 0.271 0.000 0.755 140 E CB 2.525 32.295 29.700 0.117 0.000 1.192 140 E HN 0.575 nan 8.360 nan 0.000 0.422 141 Y N -0.414 120.017 120.300 0.218 0.000 2.715 141 Y HA 0.681 5.227 4.550 -0.007 0.000 0.331 141 Y C -0.887 175.173 175.900 0.268 0.000 1.197 141 Y CA -1.127 57.099 58.100 0.209 0.000 1.079 141 Y CB 0.901 39.475 38.460 0.191 0.000 1.298 141 Y HN 0.225 nan 8.280 nan 0.000 0.477 142 S N 0.915 116.816 115.700 0.336 0.000 2.651 142 S HA 0.716 5.182 4.470 -0.007 0.000 0.291 142 S C -1.360 173.403 174.600 0.271 0.000 1.141 142 S CA -0.318 58.030 58.200 0.246 0.000 1.027 142 S CB 1.218 64.527 63.200 0.181 0.000 1.043 142 S HN 0.701 nan 8.310 nan 0.000 0.530 143 D N -1.179 119.354 120.400 0.221 0.000 2.827 143 D HA 0.374 5.010 4.640 -0.007 0.000 0.336 143 D C -1.479 174.951 176.300 0.216 0.000 1.374 143 D CA -0.241 53.845 54.000 0.143 0.000 0.794 143 D CB 1.033 41.747 40.800 -0.143 0.000 1.364 143 D HN 0.606 nan 8.370 nan 0.000 0.464 144 C N 0.075 119.462 119.300 0.146 0.000 2.971 144 C HA 0.735 5.191 4.460 -0.007 0.000 0.310 144 C C -1.044 173.966 174.990 0.032 0.000 1.285 144 C CA -0.792 58.278 59.018 0.085 0.000 1.593 144 C CB 1.390 29.140 27.740 0.017 0.000 2.076 144 C HN 0.643 nan 8.230 nan 0.000 0.472 145 W N 0.589 121.663 121.300 -0.376 0.000 2.666 145 W HA 0.745 5.401 4.660 -0.006 0.000 0.334 145 W C -1.075 175.182 176.519 -0.438 0.000 1.051 145 W CA -0.464 56.616 57.345 -0.442 0.000 1.224 145 W CB 1.223 30.270 29.460 -0.689 0.000 1.405 145 W HN 0.566 nan 8.180 nan 0.000 0.513 146 V N 6.067 125.385 119.914 -0.993 0.000 2.932 146 V HA 0.219 4.334 4.120 -0.007 0.000 0.307 146 V C -1.097 174.348 176.094 -1.082 0.000 1.147 146 V CA -0.745 61.135 62.300 -0.700 0.000 0.951 146 V CB 2.080 33.678 31.823 -0.375 0.000 1.031 146 V HN 0.481 nan 8.190 nan 0.000 0.426 147 D N 4.375 124.471 120.400 -0.507 0.000 2.441 147 D HA 0.044 4.679 4.640 -0.007 0.000 0.243 147 D C 1.059 177.218 176.300 -0.235 0.000 1.257 147 D CA 0.347 54.197 54.000 -0.250 0.000 1.027 147 D CB 0.874 41.726 40.800 0.087 0.000 1.084 147 D HN 0.786 nan 8.370 nan 0.000 0.514 148 D N 2.850 123.061 120.400 -0.316 0.000 2.126 148 D HA -0.286 4.349 4.640 -0.007 0.000 0.190 148 D C 1.648 177.858 176.300 -0.151 0.000 1.001 148 D CA 1.738 55.597 54.000 -0.235 0.000 0.841 148 D CB -0.566 40.094 40.800 -0.233 0.000 0.949 148 D HN 0.307 nan 8.370 nan 0.000 0.446 149 A N 0.217 122.985 122.820 -0.087 0.000 1.972 149 A HA -0.132 4.184 4.320 -0.007 0.000 0.219 149 A C 2.355 179.925 177.584 -0.023 0.000 1.169 149 A CA 1.503 53.516 52.037 -0.039 0.000 0.635 149 A CB -0.517 18.497 19.000 0.022 0.000 0.810 149 A HN 0.240 nan 8.150 nan 0.000 0.446 150 R N -1.361 119.131 120.500 -0.015 0.000 2.240 150 R HA 0.066 4.402 4.340 -0.007 0.000 0.203 150 R C 1.848 178.134 176.300 -0.023 0.000 1.011 150 R CA 0.771 56.879 56.100 0.013 0.000 1.007 150 R CB -0.301 30.013 30.300 0.023 0.000 0.911 150 R HN 0.490 nan 8.270 nan 0.000 0.468 151 L N 0.556 121.719 121.223 -0.100 0.000 2.156 151 L HA -0.071 4.265 4.340 -0.007 0.000 0.208 151 L C 1.889 178.648 176.870 -0.184 0.000 1.095 151 L CA 1.341 56.093 54.840 -0.147 0.000 0.770 151 L CB -0.024 41.903 42.059 -0.221 0.000 0.914 151 L HN -0.155 nan 8.230 nan 0.000 0.439 152 V N -0.496 119.314 119.914 -0.174 0.000 2.307 152 V HA -0.244 3.872 4.120 -0.007 0.000 0.245 152 V C 2.454 178.484 176.094 -0.106 0.000 1.045 152 V CA 1.686 63.876 62.300 -0.184 0.000 1.024 152 V CB -0.608 31.120 31.823 -0.158 0.000 0.651 152 V HN 0.527 nan 8.190 nan 0.000 0.449 153 L N 1.074 122.283 121.223 -0.023 0.000 2.042 153 L HA -0.136 4.199 4.340 -0.007 0.000 0.210 153 L C 2.465 179.404 176.870 0.116 0.000 1.076 153 L CA 2.451 57.333 54.840 0.071 0.000 0.749 153 L CB -0.837 41.323 42.059 0.167 0.000 0.893 153 L HN 0.215 nan 8.230 nan 0.000 0.432 154 A N -0.312 122.571 122.820 0.105 0.000 1.917 154 A HA -0.265 4.051 4.320 -0.007 0.000 0.219 154 A C 2.174 179.818 177.584 0.100 0.000 1.182 154 A CA 2.142 54.262 52.037 0.138 0.000 0.633 154 A CB -0.917 18.172 19.000 0.149 0.000 0.819 154 A HN 0.691 nan 8.150 nan 0.000 0.448 155 N N -0.060 118.651 118.700 0.019 0.000 2.270 155 N HA -0.073 4.663 4.740 -0.007 0.000 0.181 155 N C 1.954 177.469 175.510 0.008 0.000 1.016 155 N CA 1.225 54.280 53.050 0.009 0.000 0.870 155 N CB -0.293 38.148 38.487 -0.078 0.000 0.979 155 N HN 0.488 nan 8.380 nan 0.000 0.431 156 A N 1.449 124.242 122.820 -0.046 0.000 1.933 156 A HA -0.156 4.159 4.320 -0.007 0.000 0.218 156 A C 2.138 179.792 177.584 0.116 0.000 1.175 156 A CA 1.129 53.082 52.037 -0.140 0.000 0.628 156 A CB -0.435 18.291 19.000 -0.458 0.000 0.814 156 A HN 0.327 nan 8.150 nan 0.000 0.444 157 Q N -1.731 118.233 119.800 0.275 0.000 2.119 157 Q HA -0.182 4.154 4.340 -0.007 0.000 0.201 157 Q C 2.103 178.235 176.000 0.220 0.000 0.972 157 Q CA 1.572 57.586 55.803 0.352 0.000 0.847 157 Q CB -0.302 28.604 28.738 0.280 0.000 0.903 157 Q HN 0.654 nan 8.270 nan 0.000 0.433 158 M N 0.532 120.235 119.600 0.171 0.000 2.080 158 M HA -0.161 4.315 4.480 -0.007 0.000 0.260 158 M C 1.986 178.374 176.300 0.147 0.000 1.068 158 M CA 1.417 56.817 55.300 0.167 0.000 1.109 158 M CB -0.410 32.306 32.600 0.194 0.000 1.342 158 M HN -0.001 nan 8.290 nan 0.000 0.405 159 V N -0.769 119.217 119.914 0.120 0.000 2.250 159 V HA -0.331 3.785 4.120 -0.007 0.000 0.250 159 V C 2.368 178.513 176.094 0.085 0.000 1.060 159 V CA 2.132 64.479 62.300 0.078 0.000 1.030 159 V CB -1.112 30.720 31.823 0.015 0.000 0.643 159 V HN 0.439 nan 8.190 nan 0.000 0.445 160 V N 0.013 120.013 119.914 0.143 0.000 2.343 160 V HA -0.275 3.841 4.120 -0.007 0.000 0.247 160 V C 2.567 178.714 176.094 0.089 0.000 1.051 160 V CA 2.343 64.727 62.300 0.141 0.000 1.036 160 V CB -0.880 31.077 31.823 0.225 0.000 0.654 160 V HN 0.560 nan 8.190 nan 0.000 0.451 161 R N 1.008 121.565 120.500 0.095 0.000 2.170 161 R HA -0.169 4.167 4.340 -0.007 0.000 0.242 161 R C 1.136 177.450 176.300 0.022 0.000 1.145 161 R CA 1.476 57.612 56.100 0.060 0.000 0.984 161 R CB -0.052 30.293 30.300 0.074 0.000 0.869 161 R HN 0.429 nan 8.270 nan 0.000 0.455 162 K N -0.344 120.066 120.400 0.017 0.000 3.147 162 K HA 0.180 4.495 4.320 -0.007 0.000 0.214 162 K C 0.105 176.689 176.600 -0.025 0.000 1.221 162 K CA 0.345 56.612 56.287 -0.033 0.000 1.117 162 K CB 1.113 33.568 32.500 -0.076 0.000 1.278 162 K HN 0.403 nan 8.250 nan 0.000 0.479 163 G N 0.863 109.659 108.800 -0.007 0.000 2.186 163 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.266 163 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.266 163 G C 0.536 175.433 174.900 -0.005 0.000 0.982 163 G CA 0.326 45.423 45.100 -0.006 0.000 0.670 163 G HN 0.588 nan 8.290 nan 0.000 0.533 164 G N -0.934 107.867 108.800 0.002 0.000 2.616 164 G HA2 0.518 4.474 3.960 -0.007 0.000 0.268 164 G HA3 0.518 4.474 3.960 -0.007 0.000 0.268 164 G C -0.273 174.627 174.900 0.000 0.000 1.213 164 G CA 0.229 45.321 45.100 -0.013 0.000 0.926 164 G HN 0.487 nan 8.290 nan 0.000 0.523 165 E N -1.254 118.920 120.200 -0.042 0.000 2.222 165 E HA 0.528 4.873 4.350 -0.007 0.000 0.267 165 E C -1.408 175.141 176.600 -0.084 0.000 0.884 165 E CA -0.626 55.751 56.400 -0.037 0.000 0.764 165 E CB 2.258 31.905 29.700 -0.088 0.000 1.169 165 E HN 0.179 nan 8.360 nan 0.000 0.413 166 V N 5.563 125.469 119.914 -0.015 0.000 2.525 166 V HA 0.399 4.514 4.120 -0.007 0.000 0.299 166 V C -0.663 175.376 176.094 -0.092 0.000 1.034 166 V CA -0.651 61.558 62.300 -0.150 0.000 0.863 166 V CB 1.466 33.088 31.823 -0.335 0.000 0.999 166 V HN 0.612 nan 8.190 nan 0.000 0.423 167 L N 4.878 125.979 121.223 -0.202 0.000 2.362 167 L HA 0.748 5.084 4.340 -0.007 0.000 0.275 167 L C 0.372 177.139 176.870 -0.172 0.000 0.998 167 L CA -0.331 54.432 54.840 -0.128 0.000 0.820 167 L CB 2.439 44.392 42.059 -0.176 0.000 1.270 167 L HN 0.795 nan 8.230 nan 0.000 0.415 168 T N -1.516 112.987 114.554 -0.084 0.000 2.938 168 T HA 0.504 4.850 4.350 -0.007 0.000 0.285 168 T C 0.520 175.208 174.700 -0.020 0.000 1.028 168 T CA -0.794 61.251 62.100 -0.091 0.000 1.005 168 T CB 1.469 70.297 68.868 -0.067 0.000 1.157 168 T HN 0.648 nan 8.240 nan 0.000 0.550 169 R N -0.659 119.825 120.500 -0.026 0.000 3.741 169 R HA -0.125 4.210 4.340 -0.007 0.000 0.292 169 R C -0.717 175.595 176.300 0.020 0.000 1.176 169 R CA 0.909 57.011 56.100 0.003 0.000 0.794 169 R CB -2.760 27.564 30.300 0.041 0.000 1.213 169 R HN 0.806 nan 8.270 nan 0.000 0.494 170 T N 0.403 114.948 114.554 -0.015 0.000 2.892 170 T HA 0.291 4.636 4.350 -0.007 0.000 0.311 170 T C -0.223 174.463 174.700 -0.024 0.000 1.033 170 T CA -0.692 61.420 62.100 0.020 0.000 0.991 170 T CB 1.604 70.462 68.868 -0.018 0.000 0.981 170 T HN 0.196 nan 8.240 nan 0.000 0.457 171 R N 2.574 123.075 120.500 0.002 0.000 2.229 171 R HA 0.666 5.002 4.340 -0.007 0.000 0.328 171 R C -0.030 176.284 176.300 0.023 0.000 1.009 171 R CA -0.543 55.532 56.100 -0.041 0.000 0.864 171 R CB 0.548 30.817 30.300 -0.051 0.000 1.085 171 R HN 0.697 nan 8.270 nan 0.000 0.453 172 A N 3.199 126.009 122.820 -0.017 0.000 2.454 172 A HA 0.146 4.461 4.320 -0.007 0.000 0.260 172 A C 1.023 178.730 177.584 0.206 0.000 1.106 172 A CA -0.067 52.022 52.037 0.088 0.000 0.780 172 A CB 0.492 19.467 19.000 -0.042 0.000 1.044 172 A HN 0.959 nan 8.150 nan 0.000 0.498 173 T N -0.849 113.826 114.554 0.202 0.000 3.023 173 T HA 0.342 4.688 4.350 -0.007 0.000 0.249 173 T C 0.664 175.428 174.700 0.107 0.000 1.050 173 T CA 0.674 62.867 62.100 0.156 0.000 1.088 173 T CB -0.324 68.598 68.868 0.089 0.000 0.946 173 T HN 1.616 nan 8.240 nan 0.000 0.480 174 S N -0.164 115.617 115.700 0.135 0.000 2.587 174 S HA 0.760 5.225 4.470 -0.007 0.000 0.269 174 S C -1.842 172.831 174.600 0.121 0.000 1.154 174 S CA -0.527 57.684 58.200 0.019 0.000 0.824 174 S CB 1.480 64.686 63.200 0.010 0.000 1.118 174 S HN 1.130 nan 8.310 nan 0.000 0.462 175 A N 1.259 124.119 122.820 0.065 0.000 2.491 175 A HA 0.907 5.223 4.320 -0.007 0.000 0.293 175 A C -1.064 176.701 177.584 0.303 0.000 1.047 175 A CA -0.935 51.227 52.037 0.208 0.000 0.735 175 A CB 1.284 20.376 19.000 0.152 0.000 1.281 175 A HN 1.472 nan 8.150 nan 0.000 0.398 176 R N 0.896 121.639 120.500 0.407 0.000 2.707 176 R HA 0.699 5.035 4.340 -0.007 0.000 0.272 176 R C -1.004 175.358 176.300 0.104 0.000 1.011 176 R CA -0.836 55.436 56.100 0.286 0.000 0.893 176 R CB 0.703 31.089 30.300 0.143 0.000 1.233 176 R HN 0.595 nan 8.270 nan 0.000 0.464 177 R N 0.996 121.362 120.500 -0.224 0.000 2.490 177 R HA 0.341 4.676 4.340 -0.007 0.000 0.280 177 R C -0.637 175.548 176.300 -0.192 0.000 1.077 177 R CA -0.197 55.630 56.100 -0.456 0.000 1.065 177 R CB 0.757 30.703 30.300 -0.590 0.000 1.003 177 R HN 0.673 nan 8.270 nan 0.000 0.470 178 E N 1.616 121.717 120.200 -0.165 0.000 2.349 178 E HA 0.084 4.430 4.350 -0.007 0.000 0.290 178 E C -1.084 175.474 176.600 -0.070 0.000 0.901 178 E CA -0.380 55.973 56.400 -0.079 0.000 0.800 178 E CB 1.301 30.988 29.700 -0.021 0.000 1.303 178 E HN 0.673 nan 8.360 nan 0.000 0.397 179 N N 1.992 120.654 118.700 -0.063 0.000 2.735 179 N HA -0.291 4.445 4.740 -0.007 0.000 0.248 179 N C 0.627 176.102 175.510 -0.058 0.000 1.083 179 N CA 0.465 53.486 53.050 -0.047 0.000 0.703 179 N CB -0.606 37.868 38.487 -0.022 0.000 1.005 179 N HN 0.925 nan 8.380 nan 0.000 0.550 180 G N -1.319 107.420 108.800 -0.101 0.000 2.176 180 G HA2 -0.300 3.655 3.960 -0.007 0.000 0.253 180 G HA3 -0.300 3.655 3.960 -0.007 0.000 0.253 180 G C -0.042 174.780 174.900 -0.129 0.000 0.979 180 G CA 0.604 45.637 45.100 -0.112 0.000 0.641 180 G HN 0.359 nan 8.290 nan 0.000 0.530 181 L N -1.534 119.612 121.223 -0.128 0.000 2.333 181 L HA 0.707 5.043 4.340 -0.007 0.000 0.263 181 L C -0.154 176.654 176.870 -0.105 0.000 1.014 181 L CA -1.401 53.397 54.840 -0.070 0.000 0.820 181 L CB 1.477 43.557 42.059 0.034 0.000 1.352 181 L HN 0.133 nan 8.230 nan 0.000 0.421 182 W N 2.309 123.639 121.300 0.050 0.000 2.315 182 W HA 0.430 5.086 4.660 -0.007 0.000 0.316 182 W C -0.388 176.182 176.519 0.085 0.000 1.211 182 W CA -0.424 56.958 57.345 0.060 0.000 1.201 182 W CB 1.089 30.585 29.460 0.060 0.000 1.184 182 W HN 0.030 nan 8.180 nan 0.000 0.544 183 I N 5.171 125.960 120.570 0.365 0.000 2.354 183 I HA 0.218 4.383 4.170 -0.007 0.000 0.286 183 I C -0.451 175.840 176.117 0.290 0.000 1.007 183 I CA -1.085 60.373 61.300 0.263 0.000 1.167 183 I CB 0.577 38.676 38.000 0.165 0.000 1.320 183 I HN 0.008 nan 8.210 nan 0.000 0.458 184 V N 6.885 126.983 119.914 0.307 0.000 2.398 184 V HA 0.380 4.496 4.120 -0.007 0.000 0.286 184 V C 0.215 176.490 176.094 0.302 0.000 1.026 184 V CA -0.700 61.785 62.300 0.307 0.000 0.868 184 V CB 1.791 33.804 31.823 0.316 0.000 0.982 184 V HN 0.627 nan 8.190 nan 0.000 0.443 185 E N 2.914 123.247 120.200 0.223 0.000 2.183 185 E HA 0.815 5.161 4.350 -0.007 0.000 0.271 185 E C -0.416 176.300 176.600 0.193 0.000 0.919 185 E CA -0.490 55.996 56.400 0.143 0.000 0.781 185 E CB 2.313 32.063 29.700 0.084 0.000 1.140 185 E HN 0.849 nan 8.360 nan 0.000 0.402 186 A N 2.762 125.691 122.820 0.181 0.000 2.566 186 A HA 0.653 4.968 4.320 -0.007 0.000 0.292 186 A C -1.461 176.264 177.584 0.236 0.000 1.112 186 A CA -0.831 51.350 52.037 0.240 0.000 0.707 186 A CB 1.653 20.890 19.000 0.395 0.000 1.302 186 A HN 0.706 nan 8.150 nan 0.000 0.409 187 E N 0.380 120.709 120.200 0.215 0.000 2.343 187 E HA 0.460 4.806 4.350 -0.007 0.000 0.278 187 E C -1.554 175.161 176.600 0.190 0.000 0.910 187 E CA -0.695 55.815 56.400 0.184 0.000 0.757 187 E CB 1.741 31.485 29.700 0.073 0.000 1.218 187 E HN 0.491 nan 8.360 nan 0.000 0.435 188 D N 2.883 123.412 120.400 0.215 0.000 2.401 188 D HA 0.024 4.660 4.640 -0.007 0.000 0.254 188 D C 1.340 177.691 176.300 0.086 0.000 1.192 188 D CA -0.126 53.981 54.000 0.177 0.000 0.885 188 D CB 0.666 41.572 40.800 0.177 0.000 1.147 188 D HN 0.616 nan 8.370 nan 0.000 0.478 189 I N 0.616 121.224 120.570 0.062 0.000 2.850 189 I HA -0.110 4.056 4.170 -0.007 0.000 0.266 189 I C 0.356 176.492 176.117 0.032 0.000 1.257 189 I CA 0.907 62.227 61.300 0.034 0.000 1.465 189 I CB -0.017 37.992 38.000 0.014 0.000 1.091 189 I HN 0.263 nan 8.210 nan 0.000 0.467 190 D N 1.424 121.849 120.400 0.040 0.000 2.652 190 D HA -0.061 4.575 4.640 -0.007 0.000 0.261 190 D C 2.371 178.686 176.300 0.025 0.000 1.024 190 D CA 2.045 56.064 54.000 0.033 0.000 0.958 190 D CB -0.253 40.569 40.800 0.038 0.000 1.113 190 D HN 0.476 nan 8.370 nan 0.000 0.471 191 T N -2.308 112.262 114.554 0.026 0.000 3.067 191 T HA 0.268 4.613 4.350 -0.007 0.000 0.257 191 T C 1.732 176.428 174.700 -0.006 0.000 1.105 191 T CA 1.117 63.222 62.100 0.008 0.000 1.104 191 T CB 0.385 69.255 68.868 0.005 0.000 0.925 191 T HN 0.262 nan 8.240 nan 0.000 0.498 192 G N 1.687 110.489 108.800 0.003 0.000 2.179 192 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.260 192 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.260 192 G C 0.057 174.927 174.900 -0.051 0.000 0.977 192 G CA 0.358 45.450 45.100 -0.012 0.000 0.641 192 G HN 0.902 nan 8.290 nan 0.000 0.533 193 K N 1.162 121.515 120.400 -0.079 0.000 2.491 193 K HA 0.255 4.570 4.320 -0.007 0.000 0.279 193 K C 0.465 176.884 176.600 -0.303 0.000 1.026 193 K CA 0.369 56.530 56.287 -0.210 0.000 1.070 193 K CB 0.167 32.510 32.500 -0.261 0.000 0.887 193 K HN 0.326 nan 8.250 nan 0.000 0.481 194 K N 3.105 123.298 120.400 -0.345 0.000 2.098 194 K HA 0.279 4.594 4.320 -0.007 0.000 0.258 194 K C -1.108 175.162 176.600 -0.549 0.000 0.973 194 K CA -0.628 55.481 56.287 -0.296 0.000 0.898 194 K CB 0.920 33.321 32.500 -0.165 0.000 1.057 194 K HN 0.401 nan 8.250 nan 0.000 0.447 195 Y N -0.737 119.378 120.300 -0.308 0.000 2.545 195 Y HA 0.387 4.932 4.550 -0.007 0.000 0.348 195 Y C -0.146 175.333 175.900 -0.701 0.000 1.002 195 Y CA -0.847 56.853 58.100 -0.667 0.000 1.039 195 Y CB 2.582 40.351 38.460 -1.152 0.000 1.271 195 Y HN 0.436 nan 8.280 nan 0.000 0.467 196 S N 2.317 117.606 115.700 -0.685 0.000 2.668 196 S HA 0.581 5.047 4.470 -0.007 0.000 0.277 196 S C -1.870 172.484 174.600 -0.410 0.000 1.170 196 S CA -0.547 57.425 58.200 -0.381 0.000 0.994 196 S CB 0.513 63.609 63.200 -0.174 0.000 1.051 196 S HN 0.607 nan 8.310 nan 0.000 0.484 197 W N 2.319 123.678 121.300 0.099 0.000 2.902 197 W HA 0.517 5.172 4.660 -0.007 0.000 0.346 197 W C -0.351 176.226 176.519 0.096 0.000 1.139 197 W CA -0.720 56.675 57.345 0.084 0.000 1.139 197 W CB 1.661 31.157 29.460 0.059 0.000 1.439 197 W HN 0.530 nan 8.180 nan 0.000 0.558 198 Q N 0.854 120.863 119.800 0.348 0.000 2.337 198 Q HA 0.711 5.047 4.340 -0.007 0.000 0.266 198 Q C -0.713 175.434 176.000 0.244 0.000 1.023 198 Q CA -0.489 55.465 55.803 0.253 0.000 0.829 198 Q CB 2.571 31.417 28.738 0.179 0.000 1.306 198 Q HN 0.439 nan 8.270 nan 0.000 0.449 199 A N 1.656 124.637 122.820 0.269 0.000 2.515 199 A HA 0.514 4.830 4.320 -0.007 0.000 0.296 199 A C -0.195 177.575 177.584 0.311 0.000 1.094 199 A CA -0.662 51.527 52.037 0.254 0.000 0.718 199 A CB 1.403 20.527 19.000 0.207 0.000 1.307 199 A HN 0.843 nan 8.150 nan 0.000 0.408 200 R N 0.288 120.959 120.500 0.285 0.000 2.254 200 R HA 0.264 4.599 4.340 -0.007 0.000 0.195 200 R C 0.730 177.224 176.300 0.325 0.000 0.957 200 R CA 0.813 57.067 56.100 0.257 0.000 1.024 200 R CB 0.627 31.068 30.300 0.236 0.000 0.952 200 R HN 0.787 nan 8.270 nan 0.000 0.484 201 G N 0.541 109.582 108.800 0.401 0.000 2.704 201 G HA2 0.525 4.481 3.960 -0.007 0.000 0.293 201 G HA3 0.525 4.481 3.960 -0.007 0.000 0.293 201 G C -2.225 172.678 174.900 0.004 0.000 1.421 201 G CA -0.506 44.785 45.100 0.319 0.000 0.870 201 G HN -0.034 nan 8.290 nan 0.000 0.492 202 L N 0.932 121.989 121.223 -0.278 0.000 2.436 202 L HA 0.790 5.126 4.340 -0.007 0.000 0.268 202 L C -1.135 175.531 176.870 -0.340 0.000 0.974 202 L CA -0.729 53.767 54.840 -0.574 0.000 0.826 202 L CB 2.367 43.539 42.059 -1.477 0.000 1.291 202 L HN 0.411 nan 8.230 nan 0.000 0.406 203 V N 4.113 123.864 119.914 -0.272 0.000 2.448 203 V HA 0.488 4.604 4.120 -0.007 0.000 0.295 203 V C -0.496 175.458 176.094 -0.232 0.000 1.025 203 V CA -0.673 61.519 62.300 -0.181 0.000 0.859 203 V CB 1.665 33.415 31.823 -0.122 0.000 0.988 203 V HN 0.768 nan 8.190 nan 0.000 0.431 204 N N 4.126 122.712 118.700 -0.191 0.000 2.678 204 N HA 0.454 5.190 4.740 -0.007 0.000 0.231 204 N C -0.074 175.328 175.510 -0.179 0.000 1.038 204 N CA -0.230 52.683 53.050 -0.228 0.000 0.932 204 N CB 1.409 39.771 38.487 -0.209 0.000 1.176 204 N HN 0.781 nan 8.380 nan 0.000 0.511 205 A N 2.633 125.332 122.820 -0.202 0.000 3.113 205 A HA 0.193 4.509 4.320 -0.007 0.000 0.307 205 A C 0.879 178.374 177.584 -0.149 0.000 1.025 205 A CA -0.500 51.443 52.037 -0.157 0.000 1.012 205 A CB -0.678 18.239 19.000 -0.139 0.000 1.085 205 A HN 0.539 nan 8.150 nan 0.000 0.519 206 T N -3.159 111.315 114.554 -0.134 0.000 3.206 206 T HA 0.435 4.780 4.350 -0.007 0.000 0.253 206 T C 1.430 176.211 174.700 0.135 0.000 1.042 206 T CA 0.848 62.923 62.100 -0.041 0.000 0.931 206 T CB -0.283 68.538 68.868 -0.078 0.000 1.029 206 T HN 1.638 nan 8.240 nan 0.000 0.564 207 G N 2.803 111.620 108.800 0.028 0.000 2.690 207 G HA2 -0.315 3.640 3.960 -0.007 0.000 0.334 207 G HA3 -0.315 3.640 3.960 -0.007 0.000 0.334 207 G C -1.237 173.666 174.900 0.004 0.000 1.250 207 G CA 0.445 45.559 45.100 0.023 0.000 0.994 207 G HN 0.477 nan 8.290 nan 0.000 0.549 208 P HA -0.018 nan 4.420 nan 0.000 0.221 208 P C 1.246 178.360 177.300 -0.310 0.000 1.145 208 P CA 1.871 64.782 63.100 -0.315 0.000 0.795 208 P CB -0.057 31.218 31.700 -0.707 0.000 0.775 209 W N -1.474 119.828 121.300 0.003 0.000 3.278 209 W HA 0.179 4.834 4.660 -0.007 0.000 0.308 209 W C 1.804 178.364 176.519 0.069 0.000 1.253 209 W CA -0.153 57.216 57.345 0.040 0.000 1.759 209 W CB -0.535 28.937 29.460 0.019 0.000 1.093 209 W HN -0.178 nan 8.180 nan 0.000 0.648 210 V N 1.977 121.999 119.914 0.180 0.000 2.277 210 V HA -0.380 3.735 4.120 -0.007 0.000 0.253 210 V C 2.422 178.725 176.094 0.349 0.000 1.067 210 V CA 2.810 65.182 62.300 0.120 0.000 1.047 210 V CB -0.256 31.445 31.823 -0.203 0.000 0.649 210 V HN 0.135 nan 8.190 nan 0.000 0.447 211 K N -0.631 119.963 120.400 0.323 0.000 2.116 211 K HA -0.224 4.091 4.320 -0.007 0.000 0.203 211 K C 2.235 179.047 176.600 0.353 0.000 1.052 211 K CA 1.569 58.089 56.287 0.388 0.000 0.952 211 K CB -0.272 32.380 32.500 0.254 0.000 0.729 211 K HN 0.660 nan 8.250 nan 0.000 0.446 212 Q N 0.277 120.252 119.800 0.290 0.000 2.096 212 Q HA -0.216 4.120 4.340 -0.007 0.000 0.204 212 Q C 1.718 177.884 176.000 0.276 0.000 0.982 212 Q CA 1.915 57.880 55.803 0.271 0.000 0.850 212 Q CB -0.585 28.347 28.738 0.324 0.000 0.901 212 Q HN 0.390 nan 8.270 nan 0.000 0.422 213 F N -0.413 119.630 119.950 0.154 0.000 2.259 213 F HA 0.025 4.547 4.527 -0.007 0.000 0.298 213 F C 1.323 177.118 175.800 -0.009 0.000 1.088 213 F CA 0.682 58.697 58.000 0.025 0.000 1.358 213 F CB -0.216 38.747 39.000 -0.062 0.000 1.040 213 F HN 0.125 nan 8.300 nan 0.000 0.505 214 F N 0.913 120.901 119.950 0.062 0.000 2.102 214 F HA -0.227 4.296 4.527 -0.007 0.000 0.298 214 F C 2.387 178.145 175.800 -0.069 0.000 1.105 214 F CA 1.945 59.949 58.000 0.006 0.000 1.239 214 F CB -0.630 38.438 39.000 0.114 0.000 0.991 214 F HN -0.061 nan 8.300 nan 0.000 0.474 215 D N -0.113 120.397 120.400 0.185 0.000 2.084 215 D HA -0.144 4.492 4.640 -0.007 0.000 0.196 215 D C 1.696 177.957 176.300 -0.065 0.000 0.985 215 D CA 1.617 55.679 54.000 0.103 0.000 0.826 215 D CB -0.499 40.377 40.800 0.128 0.000 0.978 215 D HN 0.284 nan 8.370 nan 0.000 0.456 216 D N -0.271 120.053 120.400 -0.128 0.000 2.240 216 D HA 0.021 4.656 4.640 -0.007 0.000 0.206 216 D C 2.091 178.090 176.300 -0.502 0.000 0.963 216 D CA 0.757 54.613 54.000 -0.241 0.000 0.863 216 D CB -0.232 40.536 40.800 -0.053 0.000 0.973 216 D HN 0.240 nan 8.370 nan 0.000 0.501 217 G N 0.188 108.584 108.800 -0.673 0.000 2.459 217 G HA2 -0.037 3.918 3.960 -0.007 0.000 0.213 217 G HA3 -0.037 3.918 3.960 -0.007 0.000 0.213 217 G C 1.459 175.865 174.900 -0.824 0.000 1.155 217 G CA 0.111 44.600 45.100 -1.019 0.000 0.811 217 G HN 0.140 nan 8.290 nan 0.000 0.534 218 M N -0.923 118.265 119.600 -0.686 0.000 2.304 218 M HA 0.275 4.750 4.480 -0.007 0.000 0.281 218 M C 0.209 176.466 176.300 -0.070 0.000 1.014 218 M CA -0.211 54.910 55.300 -0.298 0.000 1.054 218 M CB 0.563 33.040 32.600 -0.206 0.000 1.551 218 M HN 0.121 nan 8.290 nan 0.000 0.548 219 H N 1.070 120.127 119.070 -0.020 0.000 2.770 219 H HA -0.091 4.460 4.556 -0.007 0.000 0.309 219 H C -0.804 174.581 175.328 0.095 0.000 1.206 219 H CA 0.724 56.795 56.048 0.039 0.000 1.147 219 H CB -2.024 27.752 29.762 0.023 0.000 1.422 219 H HN 0.357 nan 8.280 nan 0.000 0.420 220 L N 1.004 122.376 121.223 0.248 0.000 2.333 220 L HA 0.462 4.797 4.340 -0.007 0.000 0.269 220 L C -1.783 175.271 176.870 0.307 0.000 1.010 220 L CA -1.849 53.168 54.840 0.296 0.000 0.818 220 L CB 2.258 44.551 42.059 0.391 0.000 1.306 220 L HN -0.110 nan 8.230 nan 0.000 0.430 221 P HA 0.047 nan 4.420 nan 0.000 0.281 221 P C -0.612 176.540 177.300 -0.246 0.000 1.252 221 P CA -0.192 62.905 63.100 -0.004 0.000 0.778 221 P CB 1.533 33.209 31.700 -0.041 0.000 0.895 222 S N 4.335 119.765 115.700 -0.450 0.000 2.531 222 S HA 0.185 4.650 4.470 -0.007 0.000 0.279 222 S C -0.793 173.442 174.600 -0.609 0.000 1.305 222 S CA -1.314 56.291 58.200 -0.992 0.000 1.058 222 S CB -0.040 62.849 63.200 -0.518 0.000 0.899 222 S HN 0.367 nan 8.310 nan 0.000 0.493 223 P HA 0.030 nan 4.420 nan 0.000 0.223 223 P C -0.682 175.963 177.300 -1.092 0.000 1.151 223 P CA 0.960 63.614 63.100 -0.743 0.000 0.787 223 P CB 0.030 31.350 31.700 -0.634 0.000 0.788 224 Y N -1.312 118.628 120.300 -0.600 0.000 2.588 224 Y HA 0.586 5.131 4.550 -0.007 0.000 0.343 224 Y C 1.002 176.764 175.900 -0.230 0.000 1.065 224 Y CA -0.989 56.774 58.100 -0.562 0.000 1.038 224 Y CB 1.082 38.905 38.460 -1.062 0.000 1.297 224 Y HN -0.206 nan 8.280 nan 0.000 0.467 225 G N 0.580 109.413 108.800 0.055 0.000 2.547 225 G HA2 0.557 4.512 3.960 -0.007 0.000 0.291 225 G HA3 0.557 4.512 3.960 -0.007 0.000 0.291 225 G C -1.690 173.312 174.900 0.170 0.000 1.211 225 G CA -0.375 44.780 45.100 0.092 0.000 0.950 225 G HN 0.451 nan 8.290 nan 0.000 0.504 226 I N -0.574 120.084 120.570 0.146 0.000 2.569 226 I HA 0.452 4.617 4.170 -0.007 0.000 0.290 226 I C -0.759 175.398 176.117 0.066 0.000 1.088 226 I CA -0.991 60.395 61.300 0.143 0.000 1.047 226 I CB 1.982 40.081 38.000 0.165 0.000 1.237 226 I HN 0.250 nan 8.210 nan 0.000 0.421 227 R N 7.680 128.206 120.500 0.043 0.000 2.255 227 R HA 0.504 4.840 4.340 -0.007 0.000 0.326 227 R C -1.226 175.080 176.300 0.010 0.000 0.986 227 R CA -0.672 55.439 56.100 0.017 0.000 0.847 227 R CB 1.048 31.349 30.300 0.001 0.000 1.111 227 R HN 0.581 nan 8.270 nan 0.000 0.452 228 L N 5.184 126.417 121.223 0.017 0.000 2.268 228 L HA 0.364 4.699 4.340 -0.007 0.000 0.289 228 L C 0.054 176.941 176.870 0.028 0.000 1.064 228 L CA -0.403 54.447 54.840 0.015 0.000 0.824 228 L CB 0.604 42.706 42.059 0.071 0.000 1.202 228 L HN 0.279 nan 8.230 nan 0.000 0.433 229 I N 4.246 124.806 120.570 -0.017 0.000 2.371 229 I HA 0.208 4.373 4.170 -0.007 0.000 0.282 229 I C 0.384 176.461 176.117 -0.066 0.000 1.031 229 I CA -0.465 60.821 61.300 -0.024 0.000 1.180 229 I CB 1.265 39.248 38.000 -0.027 0.000 1.336 229 I HN 0.602 nan 8.210 nan 0.000 0.467 230 K N 4.541 124.893 120.400 -0.080 0.000 2.355 230 K HA 0.472 4.787 4.320 -0.007 0.000 0.270 230 K C 0.065 176.584 176.600 -0.135 0.000 1.003 230 K CA -0.066 56.124 56.287 -0.161 0.000 0.957 230 K CB 0.899 33.292 32.500 -0.179 0.000 0.939 230 K HN 0.821 nan 8.250 nan 0.000 0.482 231 G N 1.514 110.225 108.800 -0.148 0.000 2.740 231 G HA2 0.420 4.376 3.960 -0.007 0.000 0.296 231 G HA3 0.420 4.376 3.960 -0.007 0.000 0.296 231 G C -1.482 173.299 174.900 -0.197 0.000 1.439 231 G CA -0.610 44.393 45.100 -0.162 0.000 1.066 231 G HN 0.547 nan 8.290 nan 0.000 0.527 232 S N 0.219 115.739 115.700 -0.300 0.000 2.638 232 S HA 0.813 5.279 4.470 -0.007 0.000 0.302 232 S C -1.034 173.210 174.600 -0.594 0.000 1.096 232 S CA -0.647 57.344 58.200 -0.348 0.000 0.953 232 S CB 1.638 64.669 63.200 -0.282 0.000 1.107 232 S HN 0.711 nan 8.310 nan 0.000 0.503 233 H N 0.100 118.761 119.070 -0.683 0.000 2.895 233 H HA 0.666 5.217 4.556 -0.007 0.000 0.373 233 H C -0.550 174.406 175.328 -0.622 0.000 1.174 233 H CA -0.751 54.863 56.048 -0.724 0.000 1.144 233 H CB 1.162 30.163 29.762 -1.267 0.000 1.793 233 H HN 0.611 nan 8.280 nan 0.000 0.551 234 I N -0.757 119.650 120.570 -0.272 0.000 2.646 234 I HA 0.778 4.944 4.170 -0.007 0.000 0.299 234 I C -1.143 174.901 176.117 -0.122 0.000 1.036 234 I CA -1.227 59.947 61.300 -0.211 0.000 1.074 234 I CB 2.082 39.988 38.000 -0.157 0.000 1.258 234 I HN 0.195 nan 8.210 nan 0.000 0.430 235 V N 5.203 125.090 119.914 -0.045 0.000 2.555 235 V HA 0.731 4.847 4.120 -0.007 0.000 0.302 235 V C 0.039 176.168 176.094 0.058 0.000 1.038 235 V CA -0.529 61.806 62.300 0.057 0.000 0.887 235 V CB 1.775 33.712 31.823 0.191 0.000 0.991 235 V HN 0.748 nan 8.190 nan 0.000 0.434 236 V N 2.352 122.324 119.914 0.097 0.000 3.159 236 V HA 0.748 4.863 4.120 -0.007 0.000 0.308 236 V C -3.013 173.219 176.094 0.232 0.000 1.190 236 V CA -3.023 59.332 62.300 0.092 0.000 1.037 236 V CB 2.093 33.881 31.823 -0.057 0.000 1.060 236 V HN 0.625 nan 8.190 nan 0.000 0.437 237 P HA 0.172 nan 4.420 nan 0.000 0.266 237 P C -0.400 176.930 177.300 0.050 0.000 1.195 237 P CA -0.088 63.107 63.100 0.159 0.000 0.768 237 P CB 0.193 31.933 31.700 0.067 0.000 0.838 238 R N 2.108 122.606 120.500 -0.003 0.000 2.481 238 R HA -0.039 4.297 4.340 -0.007 0.000 0.291 238 R C 0.832 177.065 176.300 -0.110 0.000 0.934 238 R CA -0.096 55.964 56.100 -0.066 0.000 1.116 238 R CB -0.400 29.850 30.300 -0.084 0.000 0.895 238 R HN 0.349 nan 8.270 nan 0.000 0.410 239 V N -0.275 119.513 119.914 -0.211 0.000 2.970 239 V HA -0.013 4.102 4.120 -0.007 0.000 0.260 239 V C 0.295 176.368 176.094 -0.034 0.000 1.100 239 V CA 1.300 63.501 62.300 -0.165 0.000 1.122 239 V CB -1.665 30.013 31.823 -0.241 0.000 0.721 239 V HN 1.089 nan 8.190 nan 0.000 0.483 240 H N -4.157 114.945 119.070 0.052 0.000 2.932 240 H HA 0.518 5.070 4.556 -0.008 0.000 0.307 240 H C 0.079 175.452 175.328 0.074 0.000 1.391 240 H CA -0.061 56.036 56.048 0.082 0.000 1.130 240 H CB 0.654 30.496 29.762 0.133 0.000 1.836 240 H HN -0.221 nan 8.280 nan 0.000 0.522 241 T N 0.043 114.800 114.554 0.338 0.000 3.107 241 T HA 0.094 4.440 4.350 -0.007 0.000 0.249 241 T C 0.282 175.135 174.700 0.254 0.000 1.096 241 T CA 0.094 62.323 62.100 0.216 0.000 1.012 241 T CB -0.156 68.783 68.868 0.118 0.000 0.977 241 T HN 0.408 nan 8.240 nan 0.000 0.527 242 Q N 1.573 121.616 119.800 0.405 0.000 2.364 242 Q HA 0.113 4.449 4.340 -0.007 0.000 0.267 242 Q C 1.320 177.475 176.000 0.259 0.000 0.999 242 Q CA 0.024 55.956 55.803 0.216 0.000 0.886 242 Q CB 0.726 29.444 28.738 -0.034 0.000 1.243 242 Q HN 0.435 nan 8.270 nan 0.000 0.415 243 K N 0.937 121.415 120.400 0.129 0.000 2.365 243 K HA -0.033 4.283 4.320 -0.007 0.000 0.197 243 K C 0.284 176.924 176.600 0.066 0.000 1.042 243 K CA 0.299 56.639 56.287 0.088 0.000 0.987 243 K CB 0.331 32.854 32.500 0.039 0.000 0.779 243 K HN 0.447 nan 8.250 nan 0.000 0.484 244 Q N 1.331 121.160 119.800 0.047 0.000 2.260 244 Q HA 0.485 4.821 4.340 -0.007 0.000 0.238 244 Q C -0.501 175.465 176.000 -0.057 0.000 0.948 244 Q CA -0.557 55.201 55.803 -0.076 0.000 0.895 244 Q CB 1.130 29.773 28.738 -0.158 0.000 1.218 244 Q HN 0.156 nan 8.270 nan 0.000 0.470 245 A N 1.058 123.701 122.820 -0.293 0.000 2.269 245 A HA 0.663 4.978 4.320 -0.007 0.000 0.319 245 A C -1.258 176.245 177.584 -0.135 0.000 1.110 245 A CA -0.554 51.376 52.037 -0.179 0.000 0.847 245 A CB 0.625 19.268 19.000 -0.594 0.000 1.161 245 A HN 0.623 nan 8.150 nan 0.000 0.497 246 Y N -0.617 119.824 120.300 0.235 0.000 2.468 246 Y HA 0.600 5.146 4.550 -0.008 0.000 0.342 246 Y C -0.068 176.050 175.900 0.364 0.000 1.021 246 Y CA -0.533 57.748 58.100 0.302 0.000 1.079 246 Y CB 2.030 40.717 38.460 0.377 0.000 1.226 246 Y HN 0.595 nan 8.280 nan 0.000 0.460 247 I N 4.701 125.528 120.570 0.428 0.000 2.448 247 I HA 0.427 4.592 4.170 -0.007 0.000 0.281 247 I C -1.749 174.419 176.117 0.085 0.000 1.027 247 I CA -0.524 60.930 61.300 0.256 0.000 1.111 247 I CB 0.384 38.596 38.000 0.353 0.000 1.236 247 I HN 0.477 nan 8.210 nan 0.000 0.452 248 L N 6.993 128.170 121.223 -0.076 0.000 2.307 248 L HA 0.456 4.792 4.340 -0.007 0.000 0.282 248 L C -0.177 176.582 176.870 -0.186 0.000 1.051 248 L CA -0.663 54.028 54.840 -0.248 0.000 0.804 248 L CB 1.326 43.075 42.059 -0.518 0.000 1.197 248 L HN 0.533 nan 8.230 nan 0.000 0.431 249 Q N 3.007 122.754 119.800 -0.089 0.000 2.349 249 Q HA 0.243 4.579 4.340 -0.007 0.000 0.254 249 Q C -0.649 175.348 176.000 -0.005 0.000 0.980 249 Q CA -0.104 55.673 55.803 -0.044 0.000 0.924 249 Q CB 1.302 30.031 28.738 -0.014 0.000 1.209 249 Q HN 0.543 nan 8.270 nan 0.000 0.445 250 N N 1.037 119.710 118.700 -0.046 0.000 2.463 250 N HA 0.013 4.749 4.740 -0.007 0.000 0.270 250 N C 0.589 176.081 175.510 -0.029 0.000 1.205 250 N CA -0.531 52.495 53.050 -0.041 0.000 0.974 250 N CB 0.870 39.302 38.487 -0.093 0.000 1.197 250 N HN 0.475 nan 8.380 nan 0.000 0.504 251 E N 0.454 120.645 120.200 -0.016 0.000 2.333 251 E HA -0.161 4.184 4.350 -0.007 0.000 0.198 251 E C 0.225 176.824 176.600 -0.002 0.000 1.007 251 E CA 0.919 57.318 56.400 -0.002 0.000 0.845 251 E CB -0.198 29.521 29.700 0.032 0.000 0.766 251 E HN 0.618 nan 8.360 nan 0.000 0.507 252 D N -0.093 120.321 120.400 0.023 0.000 2.325 252 D HA 0.022 4.658 4.640 -0.007 0.000 0.225 252 D C 0.338 176.649 176.300 0.019 0.000 1.096 252 D CA -0.130 53.895 54.000 0.043 0.000 0.844 252 D CB 0.051 40.917 40.800 0.110 0.000 0.925 252 D HN -0.045 nan 8.370 nan 0.000 0.513 253 K N -1.150 119.239 120.400 -0.019 0.000 3.553 253 K HA -0.186 4.130 4.320 -0.007 0.000 0.303 253 K C 0.144 176.723 176.600 -0.035 0.000 1.327 253 K CA 0.614 56.873 56.287 -0.047 0.000 0.983 253 K CB -0.922 31.549 32.500 -0.048 0.000 1.275 253 K HN 0.295 nan 8.250 nan 0.000 0.453 254 R N 0.526 121.028 120.500 0.004 0.000 2.546 254 R HA 0.502 4.837 4.340 -0.007 0.000 0.266 254 R C 0.327 176.594 176.300 -0.054 0.000 1.086 254 R CA -0.541 55.561 56.100 0.003 0.000 1.160 254 R CB 0.450 30.796 30.300 0.076 0.000 1.138 254 R HN 0.119 nan 8.270 nan 0.000 0.567 255 I N -2.450 118.050 120.570 -0.118 0.000 2.603 255 I HA 0.539 4.705 4.170 -0.007 0.000 0.300 255 I C -0.702 175.230 176.117 -0.307 0.000 1.017 255 I CA -0.855 60.309 61.300 -0.227 0.000 1.098 255 I CB 1.981 39.796 38.000 -0.309 0.000 1.279 255 I HN 0.106 nan 8.210 nan 0.000 0.437 256 V N 4.613 124.334 119.914 -0.321 0.000 2.656 256 V HA 0.524 4.640 4.120 -0.007 0.000 0.307 256 V C -0.689 175.249 176.094 -0.259 0.000 1.051 256 V CA -0.357 61.793 62.300 -0.250 0.000 0.893 256 V CB 1.689 33.467 31.823 -0.074 0.000 0.999 256 V HN 0.582 nan 8.190 nan 0.000 0.426 257 F N 2.717 122.738 119.950 0.119 0.000 2.399 257 F HA 0.695 5.217 4.527 -0.007 0.000 0.328 257 F C 0.204 176.108 175.800 0.173 0.000 1.084 257 F CA -0.833 57.280 58.000 0.188 0.000 1.053 257 F CB 1.695 40.825 39.000 0.218 0.000 1.209 257 F HN 0.114 nan 8.300 nan 0.000 0.502 258 V N 4.316 124.491 119.914 0.434 0.000 2.398 258 V HA 0.399 4.515 4.120 -0.007 0.000 0.282 258 V C -0.457 175.808 176.094 0.286 0.000 1.014 258 V CA -0.547 61.929 62.300 0.293 0.000 0.838 258 V CB 1.042 33.045 31.823 0.299 0.000 1.018 258 V HN 0.522 nan 8.190 nan 0.000 0.432 259 I N 6.111 126.804 120.570 0.206 0.000 2.433 259 I HA 0.471 4.636 4.170 -0.007 0.000 0.292 259 I C -2.550 173.647 176.117 0.134 0.000 1.001 259 I CA -2.324 59.067 61.300 0.151 0.000 1.119 259 I CB 2.621 40.728 38.000 0.179 0.000 1.289 259 I HN 0.346 nan 8.210 nan 0.000 0.438 260 P HA -0.017 nan 4.420 nan 0.000 0.268 260 P C -1.414 175.983 177.300 0.161 0.000 1.204 260 P CA 0.107 63.264 63.100 0.095 0.000 0.768 260 P CB 0.306 32.041 31.700 0.058 0.000 0.842 261 W N 5.891 127.188 121.300 -0.004 0.000 2.830 261 W HA 0.382 5.038 4.660 -0.006 0.000 0.335 261 W C -0.287 176.288 176.519 0.094 0.000 1.043 261 W CA -0.823 56.534 57.345 0.020 0.000 1.239 261 W CB 0.672 30.243 29.460 0.184 0.000 1.378 261 W HN 0.347 nan 8.180 nan 0.000 0.456 262 M N 6.395 125.880 119.600 -0.193 0.000 2.333 262 M HA -0.378 4.098 4.480 -0.007 0.000 0.199 262 M C 0.464 176.705 176.300 -0.098 0.000 0.376 262 M CA 1.755 56.934 55.300 -0.201 0.000 0.440 262 M CB -1.028 31.399 32.600 -0.288 0.000 1.506 262 M HN 0.647 nan 8.290 nan 0.000 0.889 263 D N -1.556 118.789 120.400 -0.092 0.000 2.955 263 D HA -0.228 4.408 4.640 -0.007 0.000 0.205 263 D C 0.746 176.961 176.300 -0.141 0.000 1.104 263 D CA 2.209 56.151 54.000 -0.096 0.000 1.005 263 D CB -0.683 40.055 40.800 -0.102 0.000 1.123 263 D HN 0.809 nan 8.370 nan 0.000 0.407 264 E N -1.380 118.666 120.200 -0.256 0.000 2.508 264 E HA 0.179 4.525 4.350 -0.007 0.000 0.217 264 E C 0.327 176.525 176.600 -0.672 0.000 0.896 264 E CA 0.078 56.163 56.400 -0.525 0.000 1.118 264 E CB 0.671 29.904 29.700 -0.779 0.000 1.133 264 E HN 0.117 nan 8.360 nan 0.000 0.526 265 F N 0.219 120.208 119.950 0.065 0.000 2.654 265 F HA 0.513 5.037 4.527 -0.006 0.000 0.334 265 F C 0.067 175.958 175.800 0.151 0.000 1.078 265 F CA -1.139 56.940 58.000 0.132 0.000 0.986 265 F CB 1.698 40.875 39.000 0.296 0.000 1.362 265 F HN -0.384 nan 8.300 nan 0.000 0.498 266 S N 0.924 116.830 115.700 0.345 0.000 2.557 266 S HA 0.633 5.098 4.470 -0.007 0.000 0.291 266 S C -0.887 173.811 174.600 0.162 0.000 1.116 266 S CA -0.535 57.764 58.200 0.166 0.000 0.992 266 S CB 1.273 64.449 63.200 -0.041 0.000 1.028 266 S HN 0.361 nan 8.310 nan 0.000 0.484 267 I N 3.485 124.134 120.570 0.132 0.000 2.353 267 I HA 0.429 4.594 4.170 -0.007 0.000 0.293 267 I C -0.734 175.426 176.117 0.072 0.000 0.992 267 I CA -0.464 60.862 61.300 0.043 0.000 1.268 267 I CB 0.968 38.937 38.000 -0.052 0.000 1.387 267 I HN 0.466 nan 8.210 nan 0.000 0.478 268 I N 5.611 126.195 120.570 0.024 0.000 2.389 268 I HA 0.712 4.878 4.170 -0.007 0.000 0.288 268 I C 0.281 176.401 176.117 0.005 0.000 0.999 268 I CA -0.210 61.110 61.300 0.034 0.000 1.129 268 I CB 1.756 39.727 38.000 -0.049 0.000 1.288 268 I HN 0.694 nan 8.210 nan 0.000 0.444 269 G N 2.884 111.714 108.800 0.049 0.000 2.523 269 G HA2 0.530 4.486 3.960 -0.007 0.000 0.291 269 G HA3 0.530 4.486 3.960 -0.007 0.000 0.291 269 G C -1.398 173.495 174.900 -0.012 0.000 1.450 269 G CA -0.256 44.715 45.100 -0.215 0.000 0.790 269 G HN 0.471 nan 8.290 nan 0.000 0.496 270 T N -1.658 112.827 114.554 -0.115 0.000 2.604 270 T HA 0.872 5.217 4.350 -0.007 0.000 0.267 270 T C 0.097 174.684 174.700 -0.188 0.000 0.923 270 T CA 0.586 62.458 62.100 -0.381 0.000 1.077 270 T CB 1.420 69.949 68.868 -0.565 0.000 1.392 270 T HN 1.483 nan 8.240 nan 0.000 0.531 271 T N -0.764 113.648 114.554 -0.236 0.000 2.864 271 T HA 0.686 5.032 4.350 -0.007 0.000 0.289 271 T C -1.763 172.818 174.700 -0.198 0.000 1.082 271 T CA -0.785 61.154 62.100 -0.268 0.000 1.009 271 T CB 1.746 70.411 68.868 -0.339 0.000 1.234 271 T HN 0.396 nan 8.240 nan 0.000 0.526 272 D N 1.229 121.504 120.400 -0.208 0.000 2.363 272 D HA 0.448 5.084 4.640 -0.007 0.000 0.258 272 D C -1.125 175.099 176.300 -0.127 0.000 1.259 272 D CA -0.140 53.784 54.000 -0.127 0.000 0.921 272 D CB 1.680 42.427 40.800 -0.089 0.000 1.201 272 D HN 0.421 nan 8.370 nan 0.000 0.524 273 V N 1.896 121.749 119.914 -0.102 0.000 2.378 273 V HA 0.157 4.273 4.120 -0.007 0.000 0.288 273 V C 0.423 176.513 176.094 -0.008 0.000 1.016 273 V CA -0.914 61.346 62.300 -0.068 0.000 0.840 273 V CB 1.833 33.615 31.823 -0.069 0.000 0.994 273 V HN 0.289 nan 8.190 nan 0.000 0.431 274 E N 3.666 123.860 120.200 -0.009 0.000 2.652 274 E HA -0.000 4.346 4.350 -0.007 0.000 0.255 274 E C -1.239 175.400 176.600 0.065 0.000 0.952 274 E CA 0.710 57.118 56.400 0.013 0.000 0.947 274 E CB 0.206 29.898 29.700 -0.014 0.000 0.912 274 E HN 0.570 nan 8.360 nan 0.000 0.489 275 Y N 3.729 123.987 120.300 -0.069 0.000 2.499 275 Y HA 0.506 5.052 4.550 -0.007 0.000 0.347 275 Y C -1.084 174.776 175.900 -0.068 0.000 0.987 275 Y CA -0.952 57.105 58.100 -0.072 0.000 1.044 275 Y CB 1.384 39.793 38.460 -0.085 0.000 1.245 275 Y HN 0.307 nan 8.280 nan 0.000 0.461 276 K N 3.700 123.709 120.400 -0.653 0.000 2.482 276 K HA 0.737 5.053 4.320 -0.007 0.000 0.251 276 K C -0.502 175.712 176.600 -0.643 0.000 0.936 276 K CA -0.171 55.862 56.287 -0.424 0.000 0.791 276 K CB 1.581 33.928 32.500 -0.255 0.000 1.213 276 K HN 1.031 nan 8.250 nan 0.000 0.428 277 G N 1.599 110.233 108.800 -0.278 0.000 2.298 277 G HA2 -0.144 3.811 3.960 -0.007 0.000 0.309 277 G HA3 -0.144 3.811 3.960 -0.007 0.000 0.309 277 G C -1.676 173.264 174.900 0.068 0.000 1.279 277 G CA -0.832 44.178 45.100 -0.149 0.000 1.042 277 G HN 0.482 nan 8.290 nan 0.000 0.480 278 D N 1.003 121.477 120.400 0.123 0.000 2.339 278 D HA 0.434 5.070 4.640 -0.007 0.000 0.256 278 D C -0.990 175.416 176.300 0.177 0.000 1.214 278 D CA -1.654 52.442 54.000 0.161 0.000 0.877 278 D CB 1.478 42.380 40.800 0.170 0.000 1.111 278 D HN -0.009 nan 8.370 nan 0.000 0.478 279 P HA -0.093 nan 4.420 nan 0.000 0.223 279 P C 0.988 178.266 177.300 -0.036 0.000 1.144 279 P CA 0.811 63.766 63.100 -0.242 0.000 0.783 279 P CB 0.356 31.538 31.700 -0.863 0.000 0.771 280 K N -1.101 119.409 120.400 0.182 0.000 2.365 280 K HA 0.188 4.504 4.320 -0.007 0.000 0.197 280 K C 1.550 178.211 176.600 0.101 0.000 1.042 280 K CA 0.610 57.013 56.287 0.193 0.000 0.987 280 K CB -0.035 32.622 32.500 0.261 0.000 0.779 280 K HN 0.066 nan 8.250 nan 0.000 0.484 281 A N 1.048 123.930 122.820 0.104 0.000 2.308 281 A HA 0.067 4.382 4.320 -0.007 0.000 0.217 281 A C 0.726 178.350 177.584 0.066 0.000 1.216 281 A CA -0.232 51.859 52.037 0.090 0.000 0.864 281 A CB 0.225 19.296 19.000 0.119 0.000 0.902 281 A HN 0.036 nan 8.150 nan 0.000 0.499 282 V N 1.961 121.861 119.914 -0.023 0.000 2.599 282 V HA 0.320 4.436 4.120 -0.007 0.000 0.300 282 V C -0.025 176.006 176.094 -0.106 0.000 1.034 282 V CA 0.606 62.813 62.300 -0.155 0.000 1.115 282 V CB 0.253 31.799 31.823 -0.463 0.000 0.934 282 V HN 0.645 nan 8.190 nan 0.000 0.485 283 K N 5.656 126.009 120.400 -0.079 0.000 2.556 283 K HA 0.521 4.836 4.320 -0.007 0.000 0.274 283 K C -0.739 175.802 176.600 -0.098 0.000 0.966 283 K CA -1.003 55.227 56.287 -0.095 0.000 0.865 283 K CB 1.799 34.260 32.500 -0.065 0.000 1.444 283 K HN 0.574 nan 8.250 nan 0.000 0.433 284 I N 1.991 122.481 120.570 -0.134 0.000 2.692 284 I HA -0.038 4.128 4.170 -0.007 0.000 0.284 284 I C 0.095 176.158 176.117 -0.089 0.000 1.159 284 I CA 0.295 61.514 61.300 -0.134 0.000 1.423 284 I CB 0.563 38.456 38.000 -0.178 0.000 1.380 284 I HN 0.787 nan 8.210 nan 0.000 0.580 285 E N 4.612 124.766 120.200 -0.076 0.000 2.249 285 E HA 0.194 4.540 4.350 -0.007 0.000 0.263 285 E C 0.225 176.796 176.600 -0.049 0.000 0.950 285 E CA -0.665 55.704 56.400 -0.051 0.000 0.827 285 E CB 1.316 30.994 29.700 -0.037 0.000 1.220 285 E HN 0.578 nan 8.360 nan 0.000 0.411 286 E N 1.213 121.392 120.200 -0.034 0.000 2.070 286 E HA -0.263 4.083 4.350 -0.007 0.000 0.197 286 E C 1.896 178.487 176.600 -0.015 0.000 1.004 286 E CA 2.703 59.088 56.400 -0.025 0.000 0.805 286 E CB -0.383 29.307 29.700 -0.016 0.000 0.744 286 E HN 0.608 nan 8.360 nan 0.000 0.451 287 S N -0.342 115.349 115.700 -0.014 0.000 2.399 287 S HA -0.168 4.297 4.470 -0.007 0.000 0.231 287 S C 1.925 176.533 174.600 0.014 0.000 1.022 287 S CA 1.227 59.429 58.200 0.004 0.000 0.983 287 S CB -0.362 62.834 63.200 -0.006 0.000 0.803 287 S HN 0.355 nan 8.310 nan 0.000 0.480 288 E N 1.073 121.254 120.200 -0.032 0.000 2.072 288 E HA -0.020 4.326 4.350 -0.007 0.000 0.191 288 E C 2.007 178.610 176.600 0.006 0.000 0.985 288 E CA 1.381 57.751 56.400 -0.050 0.000 0.801 288 E CB -0.341 29.291 29.700 -0.113 0.000 0.750 288 E HN 0.587 nan 8.360 nan 0.000 0.452 289 I N 1.789 122.346 120.570 -0.021 0.000 2.179 289 I HA -0.289 3.876 4.170 -0.007 0.000 0.242 289 I C 1.920 178.047 176.117 0.016 0.000 1.088 289 I CA 0.815 62.102 61.300 -0.022 0.000 1.357 289 I CB -0.332 37.644 38.000 -0.040 0.000 1.051 289 I HN 0.105 nan 8.210 nan 0.000 0.409 290 N N 0.300 119.020 118.700 0.034 0.000 2.166 290 N HA -0.244 4.492 4.740 -0.007 0.000 0.186 290 N C 1.804 177.359 175.510 0.076 0.000 1.019 290 N CA 1.415 54.492 53.050 0.044 0.000 0.856 290 N CB -0.617 37.895 38.487 0.041 0.000 0.993 290 N HN 0.424 nan 8.380 nan 0.000 0.426 291 Y N 1.774 122.057 120.300 -0.029 0.000 2.133 291 Y HA -0.043 4.503 4.550 -0.007 0.000 0.287 291 Y C 2.239 178.127 175.900 -0.019 0.000 1.134 291 Y CA 1.311 59.396 58.100 -0.025 0.000 1.133 291 Y CB -0.420 38.015 38.460 -0.041 0.000 0.987 291 Y HN -0.074 nan 8.280 nan 0.000 0.502 292 L N -0.422 120.900 121.223 0.166 0.000 2.083 292 L HA -0.234 4.102 4.340 -0.007 0.000 0.209 292 L C 2.407 179.289 176.870 0.020 0.000 1.083 292 L CA 1.158 56.036 54.840 0.064 0.000 0.752 292 L CB -0.588 41.489 42.059 0.030 0.000 0.899 292 L HN 0.312 nan 8.230 nan 0.000 0.433 293 L N -0.288 120.946 121.223 0.018 0.000 2.109 293 L HA -0.184 4.152 4.340 -0.007 0.000 0.207 293 L C 2.523 179.443 176.870 0.083 0.000 1.086 293 L CA 1.030 55.896 54.840 0.043 0.000 0.760 293 L CB -0.653 41.415 42.059 0.015 0.000 0.910 293 L HN 0.454 nan 8.230 nan 0.000 0.437 294 N N 0.360 119.068 118.700 0.013 0.000 2.058 294 N HA -0.199 4.537 4.740 -0.007 0.000 0.191 294 N C 1.950 177.458 175.510 -0.003 0.000 1.037 294 N CA 1.684 54.730 53.050 -0.008 0.000 0.848 294 N CB -0.020 38.429 38.487 -0.063 0.000 1.021 294 N HN 0.171 nan 8.380 nan 0.000 0.422 295 V N 0.759 120.627 119.914 -0.075 0.000 2.490 295 V HA -0.213 3.902 4.120 -0.007 0.000 0.250 295 V C 2.128 178.293 176.094 0.119 0.000 1.061 295 V CA 1.802 64.085 62.300 -0.029 0.000 1.064 295 V CB -0.856 30.860 31.823 -0.178 0.000 0.670 295 V HN 0.467 nan 8.190 nan 0.000 0.461 296 Y N 1.425 121.747 120.300 0.038 0.000 2.153 296 Y HA -0.171 4.374 4.550 -0.008 0.000 0.289 296 Y C 2.264 178.297 175.900 0.221 0.000 1.127 296 Y CA 2.375 60.550 58.100 0.125 0.000 1.131 296 Y CB -0.546 37.894 38.460 -0.033 0.000 0.995 296 Y HN 0.382 nan 8.280 nan 0.000 0.505 297 N N -0.838 117.979 118.700 0.194 0.000 2.289 297 N HA -0.155 4.581 4.740 -0.007 0.000 0.184 297 N C 1.517 177.028 175.510 0.001 0.000 1.016 297 N CA 1.472 54.584 53.050 0.103 0.000 0.872 297 N CB -0.124 38.450 38.487 0.145 0.000 0.973 297 N HN 0.554 nan 8.380 nan 0.000 0.433 298 T N -3.031 111.532 114.554 0.015 0.000 3.067 298 T HA 0.010 4.355 4.350 -0.007 0.000 0.261 298 T C 1.267 175.864 174.700 -0.172 0.000 1.110 298 T CA 0.909 62.974 62.100 -0.059 0.000 1.113 298 T CB -0.096 68.743 68.868 -0.048 0.000 0.917 298 T HN 0.246 nan 8.240 nan 0.000 0.499 299 H N -0.393 118.555 119.070 -0.203 0.000 2.476 299 H HA 0.434 4.985 4.556 -0.007 0.000 0.292 299 H C -0.167 174.804 175.328 -0.595 0.000 1.019 299 H CA 0.106 55.924 56.048 -0.384 0.000 1.330 299 H CB 0.204 29.704 29.762 -0.437 0.000 1.451 299 H HN 0.323 nan 8.280 nan 0.000 0.535 300 F N 0.511 120.202 119.950 -0.432 0.000 2.432 300 F HA 0.305 4.827 4.527 -0.008 0.000 0.329 300 F C 1.383 177.026 175.800 -0.262 0.000 1.076 300 F CA -0.748 56.987 58.000 -0.441 0.000 1.018 300 F CB 1.433 40.000 39.000 -0.722 0.000 1.201 300 F HN -0.193 nan 8.300 nan 0.000 0.489 301 K N 0.467 120.876 120.400 0.015 0.000 2.007 301 K HA -0.089 4.227 4.320 -0.007 0.000 0.206 301 K C 0.645 177.290 176.600 0.074 0.000 1.047 301 K CA 0.865 57.163 56.287 0.019 0.000 0.937 301 K CB -0.059 32.450 32.500 0.015 0.000 0.718 301 K HN 0.375 nan 8.250 nan 0.000 0.438 302 K N 2.762 123.241 120.400 0.131 0.000 2.351 302 K HA -0.049 4.267 4.320 -0.007 0.000 0.287 302 K C -0.469 176.264 176.600 0.222 0.000 1.068 302 K CA 0.013 56.392 56.287 0.153 0.000 0.998 302 K CB 0.405 33.006 32.500 0.168 0.000 0.968 302 K HN 0.011 nan 8.250 nan 0.000 0.464 303 Q N 3.553 123.449 119.800 0.160 0.000 2.327 303 Q HA 0.207 4.543 4.340 -0.007 0.000 0.254 303 Q C -0.145 175.947 176.000 0.153 0.000 0.952 303 Q CA -0.042 55.870 55.803 0.181 0.000 0.884 303 Q CB 1.169 29.967 28.738 0.099 0.000 1.224 303 Q HN 0.584 nan 8.270 nan 0.000 0.422 304 L N 1.086 122.400 121.223 0.152 0.000 2.346 304 L HA 0.472 4.807 4.340 -0.007 0.000 0.274 304 L C 0.265 177.140 176.870 0.008 0.000 1.007 304 L CA -0.582 54.261 54.840 0.004 0.000 0.818 304 L CB 1.952 43.894 42.059 -0.196 0.000 1.284 304 L HN 0.716 nan 8.230 nan 0.000 0.424 305 S N 1.647 117.340 115.700 -0.012 0.000 2.726 305 S HA 0.450 4.915 4.470 -0.007 0.000 0.308 305 S C 0.727 175.314 174.600 -0.021 0.000 1.115 305 S CA -0.793 57.403 58.200 -0.005 0.000 0.965 305 S CB 1.986 65.189 63.200 0.004 0.000 1.145 305 S HN 0.683 nan 8.310 nan 0.000 0.532 306 R N 0.192 120.683 120.500 -0.015 0.000 2.105 306 R HA -0.119 4.217 4.340 -0.007 0.000 0.239 306 R C 0.757 177.047 176.300 -0.017 0.000 1.135 306 R CA 2.100 58.188 56.100 -0.020 0.000 0.967 306 R CB -0.556 29.736 30.300 -0.013 0.000 0.861 306 R HN 0.725 nan 8.270 nan 0.000 0.442 307 D N 0.312 120.707 120.400 -0.008 0.000 2.310 307 D HA -0.123 4.512 4.640 -0.007 0.000 0.212 307 D C 0.681 176.981 176.300 -0.000 0.000 0.965 307 D CA 0.878 54.877 54.000 -0.001 0.000 0.879 307 D CB -0.073 40.729 40.800 0.004 0.000 0.921 307 D HN 0.318 nan 8.370 nan 0.000 0.510 308 D N 0.283 120.676 120.400 -0.011 0.000 2.349 308 D HA 0.054 4.690 4.640 -0.007 0.000 0.215 308 D C 0.916 177.212 176.300 -0.007 0.000 1.016 308 D CA -0.009 53.984 54.000 -0.011 0.000 0.870 308 D CB 0.851 41.630 40.800 -0.035 0.000 0.917 308 D HN 0.275 nan 8.370 nan 0.000 0.524 309 I N 1.811 122.371 120.570 -0.015 0.000 2.533 309 I HA -0.078 4.087 4.170 -0.007 0.000 0.284 309 I C 1.679 177.812 176.117 0.026 0.000 1.109 309 I CA -0.214 61.080 61.300 -0.010 0.000 1.412 309 I CB 1.480 39.459 38.000 -0.035 0.000 1.396 309 I HN -0.193 nan 8.210 nan 0.000 0.543 310 V N 3.343 123.290 119.914 0.054 0.000 3.621 310 V HA 0.301 4.416 4.120 -0.007 0.000 0.263 310 V C -0.127 176.074 176.094 0.179 0.000 1.272 310 V CA -0.107 62.240 62.300 0.077 0.000 1.080 310 V CB -0.119 31.730 31.823 0.044 0.000 0.816 310 V HN 0.819 nan 8.190 nan 0.000 0.451 311 W N 0.398 121.650 121.300 -0.080 0.000 3.298 311 W HA 0.605 5.261 4.660 -0.007 0.000 0.302 311 W C -1.162 175.314 176.519 -0.071 0.000 1.255 311 W CA 0.110 57.410 57.345 -0.075 0.000 1.196 311 W CB 1.032 30.460 29.460 -0.053 0.000 1.364 311 W HN 0.200 nan 8.180 nan 0.000 0.566 312 T N 1.184 115.273 114.554 -0.775 0.000 2.883 312 T HA 0.837 5.182 4.350 -0.007 0.000 0.301 312 T C -1.392 172.633 174.700 -1.124 0.000 1.158 312 T CA -0.568 61.085 62.100 -0.746 0.000 1.007 312 T CB 2.258 70.869 68.868 -0.429 0.000 1.186 312 T HN 0.988 nan 8.240 nan 0.000 0.499 313 Y N -1.452 118.321 120.300 -0.878 0.000 2.609 313 Y HA 0.864 5.410 4.550 -0.007 0.000 0.336 313 Y C -0.760 174.918 175.900 -0.370 0.000 1.129 313 Y CA -1.055 56.593 58.100 -0.754 0.000 1.040 313 Y CB 1.456 39.361 38.460 -0.926 0.000 1.310 313 Y HN 0.935 nan 8.280 nan 0.000 0.460 314 S N 0.279 115.926 115.700 -0.090 0.000 2.570 314 S HA 0.914 5.380 4.470 -0.007 0.000 0.270 314 S C -0.892 173.670 174.600 -0.064 0.000 1.149 314 S CA 0.004 58.139 58.200 -0.108 0.000 0.837 314 S CB 1.708 64.801 63.200 -0.178 0.000 1.124 314 S HN 1.708 nan 8.310 nan 0.000 0.465 315 G N 0.300 109.042 108.800 -0.096 0.000 2.608 315 G HA2 0.619 4.575 3.960 -0.007 0.000 0.291 315 G HA3 0.619 4.575 3.960 -0.007 0.000 0.291 315 G C -1.330 173.453 174.900 -0.194 0.000 1.425 315 G CA -0.020 45.008 45.100 -0.121 0.000 0.787 315 G HN 1.522 nan 8.290 nan 0.000 0.484 316 V N -1.630 118.148 119.914 -0.227 0.000 2.487 316 V HA 0.725 4.840 4.120 -0.007 0.000 0.298 316 V C -0.118 175.889 176.094 -0.144 0.000 1.028 316 V CA -1.330 60.825 62.300 -0.241 0.000 0.860 316 V CB 1.347 32.949 31.823 -0.368 0.000 0.991 316 V HN 0.752 nan 8.190 nan 0.000 0.427 317 R N 5.729 126.175 120.500 -0.090 0.000 2.316 317 R HA 0.360 4.695 4.340 -0.007 0.000 0.314 317 R C -2.402 173.868 176.300 -0.049 0.000 1.069 317 R CA -1.347 54.724 56.100 -0.048 0.000 0.959 317 R CB 0.901 31.191 30.300 -0.016 0.000 0.987 317 R HN 0.615 nan 8.270 nan 0.000 0.446 318 P HA 0.124 nan 4.420 nan 0.000 0.234 318 P C -0.713 176.597 177.300 0.016 0.000 1.799 318 P CA -0.093 62.990 63.100 -0.028 0.000 1.118 318 P CB 0.379 32.052 31.700 -0.045 0.000 1.827 319 L N 2.436 123.668 121.223 0.014 0.000 2.326 319 L HA 0.301 4.637 4.340 -0.007 0.000 0.278 319 L C 1.193 178.089 176.870 0.043 0.000 1.092 319 L CA -0.832 54.017 54.840 0.016 0.000 0.810 319 L CB 1.063 43.111 42.059 -0.018 0.000 1.153 319 L HN 0.295 nan 8.230 nan 0.000 0.439 320 C N 3.120 122.444 119.300 0.040 0.000 2.662 320 C HA -0.032 4.424 4.460 -0.007 0.000 0.402 320 C C 0.788 175.760 174.990 -0.029 0.000 1.397 320 C CA -0.595 58.435 59.018 0.019 0.000 1.575 320 C CB -1.033 26.647 27.740 -0.099 0.000 2.406 320 C HN 0.777 nan 8.230 nan 0.000 0.609 321 D N 4.132 124.536 120.400 0.007 0.000 2.376 321 D HA 0.008 4.644 4.640 -0.007 0.000 0.278 321 D C 0.827 177.111 176.300 -0.026 0.000 1.384 321 D CA 0.416 54.413 54.000 -0.005 0.000 1.033 321 D CB 0.450 41.262 40.800 0.019 0.000 1.102 321 D HN 0.740 nan 8.370 nan 0.000 0.530 322 D N 2.565 122.936 120.400 -0.048 0.000 2.342 322 D HA 0.003 4.639 4.640 -0.007 0.000 0.221 322 D C 0.170 176.446 176.300 -0.040 0.000 1.101 322 D CA -0.191 53.777 54.000 -0.052 0.000 0.837 322 D CB -0.356 40.398 40.800 -0.078 0.000 0.938 322 D HN 0.633 nan 8.370 nan 0.000 0.508 323 E N -1.116 119.065 120.200 -0.032 0.000 3.496 323 E HA -0.183 4.163 4.350 -0.007 0.000 0.300 323 E C -0.563 176.017 176.600 -0.032 0.000 0.877 323 E CA 0.597 56.981 56.400 -0.027 0.000 1.050 323 E CB -1.858 27.829 29.700 -0.021 0.000 1.532 323 E HN 0.209 nan 8.360 nan 0.000 0.447 324 S N 0.869 116.542 115.700 -0.045 0.000 2.537 324 S HA -0.049 4.417 4.470 -0.007 0.000 0.286 324 S C 1.029 175.604 174.600 -0.040 0.000 1.299 324 S CA -0.067 58.102 58.200 -0.052 0.000 1.067 324 S CB 0.890 64.040 63.200 -0.083 0.000 0.864 324 S HN 0.190 nan 8.310 nan 0.000 0.494 325 D N 1.851 122.233 120.400 -0.031 0.000 2.219 325 D HA -0.064 4.572 4.640 -0.007 0.000 0.205 325 D C 0.632 176.916 176.300 -0.026 0.000 0.970 325 D CA 0.759 54.745 54.000 -0.023 0.000 0.851 325 D CB 0.242 41.033 40.800 -0.015 0.000 0.943 325 D HN 0.456 nan 8.370 nan 0.000 0.488 326 S N -0.303 115.379 115.700 -0.031 0.000 2.429 326 S HA 0.309 4.775 4.470 -0.007 0.000 0.302 326 S C -1.856 172.717 174.600 -0.044 0.000 1.115 326 S CA -1.628 56.554 58.200 -0.030 0.000 1.095 326 S CB 1.853 65.043 63.200 -0.016 0.000 0.987 326 S HN -0.204 nan 8.310 nan 0.000 0.474 327 P HA -0.211 nan 4.420 nan 0.000 0.216 327 P C 1.428 178.704 177.300 -0.041 0.000 1.153 327 P CA 1.250 64.325 63.100 -0.042 0.000 0.858 327 P CB 0.028 31.702 31.700 -0.042 0.000 0.789 328 Q N -0.914 118.870 119.800 -0.028 0.000 2.291 328 Q HA -0.031 4.304 4.340 -0.007 0.000 0.205 328 Q C 1.721 177.702 176.000 -0.031 0.000 0.970 328 Q CA 1.551 57.355 55.803 0.002 0.000 0.876 328 Q CB -0.750 28.006 28.738 0.030 0.000 0.935 328 Q HN 0.125 nan 8.270 nan 0.000 0.455 329 A N 1.028 123.784 122.820 -0.108 0.000 2.195 329 A HA 0.235 4.551 4.320 -0.007 0.000 0.210 329 A C 1.007 178.394 177.584 -0.328 0.000 1.165 329 A CA -0.406 51.436 52.037 -0.325 0.000 0.806 329 A CB -0.096 18.780 19.000 -0.208 0.000 0.847 329 A HN 0.320 nan 8.150 nan 0.000 0.482 330 I N 0.961 121.421 120.570 -0.182 0.000 2.752 330 I HA -0.020 4.145 4.170 -0.007 0.000 0.287 330 I C 1.108 177.107 176.117 -0.198 0.000 1.188 330 I CA 0.083 61.289 61.300 -0.156 0.000 1.427 330 I CB 0.628 38.570 38.000 -0.096 0.000 1.365 330 I HN 0.087 nan 8.210 nan 0.000 0.585 331 T N 4.634 119.069 114.554 -0.198 0.000 2.926 331 T HA 0.096 4.441 4.350 -0.007 0.000 0.307 331 T C 0.890 175.447 174.700 -0.237 0.000 1.059 331 T CA -0.083 61.872 62.100 -0.241 0.000 1.122 331 T CB 0.409 69.156 68.868 -0.201 0.000 0.972 331 T HN 0.485 nan 8.240 nan 0.000 0.545 332 R N 1.955 122.237 120.500 -0.364 0.000 2.362 332 R HA 0.308 4.644 4.340 -0.007 0.000 0.227 332 R C 0.148 176.336 176.300 -0.187 0.000 0.905 332 R CA -0.223 55.695 56.100 -0.302 0.000 1.067 332 R CB 0.045 30.026 30.300 -0.532 0.000 1.078 332 R HN 0.581 nan 8.270 nan 0.000 0.516 333 D N 0.033 120.313 120.400 -0.200 0.000 2.339 333 D HA 0.001 4.637 4.640 -0.007 0.000 0.245 333 D C -0.329 175.926 176.300 -0.075 0.000 1.115 333 D CA -0.151 53.757 54.000 -0.154 0.000 0.917 333 D CB 0.624 41.283 40.800 -0.234 0.000 1.192 333 D HN 0.018 nan 8.370 nan 0.000 0.428 334 Y N -1.055 119.214 120.300 -0.051 0.000 2.432 334 Y HA 0.642 5.188 4.550 -0.007 0.000 0.322 334 Y C -0.187 175.699 175.900 -0.023 0.000 1.246 334 Y CA -0.848 57.240 58.100 -0.019 0.000 1.268 334 Y CB 0.746 39.212 38.460 0.009 0.000 1.276 334 Y HN 0.004 nan 8.280 nan 0.000 0.499 335 T N 3.329 117.968 114.554 0.142 0.000 2.921 335 T HA 0.530 4.876 4.350 -0.007 0.000 0.297 335 T C -0.955 173.892 174.700 0.245 0.000 1.013 335 T CA -0.667 61.441 62.100 0.012 0.000 0.990 335 T CB 0.829 69.483 68.868 -0.357 0.000 1.023 335 T HN 0.597 nan 8.240 nan 0.000 0.447 336 L N 2.688 124.064 121.223 0.254 0.000 2.329 336 L HA 0.667 5.003 4.340 -0.007 0.000 0.279 336 L C -0.557 176.502 176.870 0.315 0.000 1.014 336 L CA -0.861 54.173 54.840 0.324 0.000 0.814 336 L CB 1.863 44.101 42.059 0.298 0.000 1.257 336 L HN 0.621 nan 8.230 nan 0.000 0.424 337 D N 2.916 123.552 120.400 0.393 0.000 2.629 337 D HA 0.543 5.179 4.640 -0.007 0.000 0.250 337 D C -1.296 175.200 176.300 0.328 0.000 1.126 337 D CA -0.310 53.908 54.000 0.364 0.000 0.852 337 D CB 2.096 43.153 40.800 0.428 0.000 1.335 337 D HN 0.415 nan 8.370 nan 0.000 0.518 338 I N 3.285 124.024 120.570 0.282 0.000 2.509 338 I HA 0.529 4.695 4.170 -0.007 0.000 0.293 338 I C -1.761 174.549 176.117 0.322 0.000 1.020 338 I CA -0.701 60.763 61.300 0.273 0.000 1.088 338 I CB 1.381 39.522 38.000 0.236 0.000 1.267 338 I HN 0.550 nan 8.210 nan 0.000 0.430 339 H N 4.545 123.723 119.070 0.179 0.000 2.954 339 H HA 0.500 5.052 4.556 -0.007 0.000 0.361 339 H C -1.703 173.708 175.328 0.138 0.000 1.122 339 H CA -0.637 55.510 56.048 0.165 0.000 1.217 339 H CB 1.504 31.374 29.762 0.181 0.000 1.776 339 H HN 0.717 nan 8.280 nan 0.000 0.533 340 D N 1.406 121.616 120.400 -0.317 0.000 2.525 340 D HA 0.394 5.030 4.640 -0.007 0.000 0.249 340 D C -0.800 175.303 176.300 -0.328 0.000 1.072 340 D CA -0.929 52.939 54.000 -0.219 0.000 1.067 340 D CB 1.586 42.361 40.800 -0.042 0.000 1.282 340 D HN 0.421 nan 8.370 nan 0.000 0.587 341 E N -0.297 119.791 120.200 -0.187 0.000 2.235 341 E HA 0.325 4.671 4.350 -0.007 0.000 0.252 341 E C -0.882 175.659 176.600 -0.099 0.000 0.886 341 E CA -0.649 55.660 56.400 -0.151 0.000 0.767 341 E CB -0.034 29.570 29.700 -0.160 0.000 1.205 341 E HN 0.479 nan 8.360 nan 0.000 0.421 342 N N 3.707 122.367 118.700 -0.067 0.000 2.780 342 N HA -0.207 4.529 4.740 -0.007 0.000 0.248 342 N C 0.572 176.073 175.510 -0.015 0.000 1.102 342 N CA 1.224 54.252 53.050 -0.037 0.000 0.697 342 N CB -1.367 37.095 38.487 -0.041 0.000 1.028 342 N HN 0.979 nan 8.380 nan 0.000 0.554 343 G N -1.209 107.597 108.800 0.010 0.000 2.162 343 G HA2 -0.356 3.600 3.960 -0.007 0.000 0.260 343 G HA3 -0.356 3.600 3.960 -0.007 0.000 0.260 343 G C 0.114 175.105 174.900 0.152 0.000 0.976 343 G CA 1.269 46.415 45.100 0.077 0.000 0.655 343 G HN 0.583 nan 8.290 nan 0.000 0.533 344 K N -1.135 119.301 120.400 0.060 0.000 2.372 344 K HA 0.737 5.052 4.320 -0.007 0.000 0.251 344 K C 0.630 177.162 176.600 -0.113 0.000 1.055 344 K CA -0.705 55.594 56.287 0.019 0.000 0.879 344 K CB 1.744 34.227 32.500 -0.029 0.000 1.384 344 K HN 1.472 nan 8.250 nan 0.000 0.465 345 A N 1.282 124.015 122.820 -0.146 0.000 2.251 345 A HA -0.100 4.215 4.320 -0.007 0.000 0.283 345 A C -2.284 175.301 177.584 0.002 0.000 1.415 345 A CA 0.037 51.943 52.037 -0.217 0.000 0.742 345 A CB -1.807 16.764 19.000 -0.715 0.000 1.151 345 A HN 0.338 nan 8.150 nan 0.000 0.354 346 P HA 0.473 nan 4.420 nan 0.000 0.274 346 P C -0.479 176.983 177.300 0.269 0.000 1.231 346 P CA -0.245 62.764 63.100 -0.152 0.000 0.790 346 P CB 1.260 32.440 31.700 -0.866 0.000 0.951 347 L N 3.482 124.857 121.223 0.252 0.000 2.372 347 L HA 0.488 4.824 4.340 -0.007 0.000 0.273 347 L C -1.296 175.683 176.870 0.181 0.000 0.989 347 L CA -0.713 54.258 54.840 0.218 0.000 0.841 347 L CB 0.936 43.221 42.059 0.376 0.000 1.225 347 L HN 0.252 nan 8.230 nan 0.000 0.414 348 L N 5.012 126.295 121.223 0.099 0.000 2.287 348 L HA 0.723 5.059 4.340 -0.007 0.000 0.287 348 L C -0.331 176.622 176.870 0.139 0.000 1.022 348 L CA -0.068 54.863 54.840 0.151 0.000 0.814 348 L CB 1.375 43.506 42.059 0.120 0.000 1.217 348 L HN 0.862 nan 8.230 nan 0.000 0.420 349 S N 3.821 119.684 115.700 0.272 0.000 2.537 349 S HA 0.758 5.224 4.470 -0.007 0.000 0.301 349 S C -0.655 174.081 174.600 0.227 0.000 1.092 349 S CA -0.804 57.552 58.200 0.260 0.000 1.048 349 S CB 2.033 65.594 63.200 0.603 0.000 1.053 349 S HN 0.327 nan 8.310 nan 0.000 0.501 350 V N 2.652 122.540 119.914 -0.044 0.000 2.417 350 V HA 0.551 4.667 4.120 -0.007 0.000 0.291 350 V C -1.330 174.582 176.094 -0.304 0.000 1.024 350 V CA -0.570 61.713 62.300 -0.029 0.000 0.861 350 V CB 0.587 32.384 31.823 -0.045 0.000 0.985 350 V HN 0.853 nan 8.190 nan 0.000 0.436 351 F N 2.831 122.841 119.950 0.101 0.000 2.477 351 F HA 0.787 5.310 4.527 -0.007 0.000 0.335 351 F C 0.849 176.676 175.800 0.046 0.000 1.130 351 F CA 0.172 58.205 58.000 0.056 0.000 0.948 351 F CB 1.648 40.642 39.000 -0.010 0.000 1.154 351 F HN 0.881 nan 8.300 nan 0.000 0.439 352 G N 1.501 110.383 108.800 0.137 0.000 2.698 352 G HA2 0.363 4.318 3.960 -0.007 0.000 0.233 352 G HA3 0.363 4.318 3.960 -0.007 0.000 0.233 352 G C 0.021 174.986 174.900 0.108 0.000 1.352 352 G CA -0.054 45.109 45.100 0.106 0.000 0.879 352 G HN 2.031 nan 8.290 nan 0.000 0.567 353 G N -1.021 107.854 108.800 0.124 0.000 2.599 353 G HA2 0.342 4.298 3.960 -0.007 0.000 0.440 353 G HA3 0.342 4.298 3.960 -0.007 0.000 0.440 353 G C -0.111 174.798 174.900 0.014 0.000 1.018 353 G CA 0.593 45.728 45.100 0.057 0.000 1.311 353 G HN 0.958 nan 8.290 nan 0.000 0.604 354 K N 0.636 121.072 120.400 0.061 0.000 2.455 354 K HA 0.210 4.525 4.320 -0.007 0.000 0.269 354 K C 1.695 178.323 176.600 0.046 0.000 0.972 354 K CA -0.149 56.179 56.287 0.068 0.000 0.938 354 K CB 0.756 33.325 32.500 0.116 0.000 0.931 354 K HN 0.287 nan 8.250 nan 0.000 0.507 355 L N 1.426 122.675 121.223 0.044 0.000 2.083 355 L HA -0.215 4.121 4.340 -0.007 0.000 0.209 355 L C 2.345 179.286 176.870 0.118 0.000 1.083 355 L CA 1.606 56.465 54.840 0.031 0.000 0.752 355 L CB -0.431 41.602 42.059 -0.044 0.000 0.899 355 L HN 0.793 nan 8.230 nan 0.000 0.433 356 T N -1.531 113.080 114.554 0.094 0.000 2.737 356 T HA -0.191 4.155 4.350 -0.007 0.000 0.269 356 T C 1.615 176.334 174.700 0.031 0.000 1.040 356 T CA 1.915 64.064 62.100 0.081 0.000 1.142 356 T CB -0.353 68.568 68.868 0.089 0.000 0.861 356 T HN 0.559 nan 8.240 nan 0.000 0.456 357 T N -0.433 114.126 114.554 0.009 0.000 3.145 357 T HA 0.129 4.474 4.350 -0.007 0.000 0.255 357 T C 1.597 176.146 174.700 -0.251 0.000 1.039 357 T CA -0.256 61.793 62.100 -0.086 0.000 0.928 357 T CB -0.636 68.256 68.868 0.039 0.000 1.029 357 T HN 0.597 nan 8.240 nan 0.000 0.554 358 Y N 2.014 122.186 120.300 -0.214 0.000 2.165 358 Y HA -0.026 4.519 4.550 -0.007 0.000 0.286 358 Y C 2.467 178.211 175.900 -0.259 0.000 1.155 358 Y CA 1.123 59.070 58.100 -0.255 0.000 1.164 358 Y CB -0.394 37.955 38.460 -0.185 0.000 0.978 358 Y HN 0.136 nan 8.280 nan 0.000 0.513 359 R N 0.685 120.258 120.500 -1.546 0.000 2.075 359 R HA -0.131 4.204 4.340 -0.007 0.000 0.232 359 R C 2.151 178.083 176.300 -0.615 0.000 1.126 359 R CA 1.417 56.825 56.100 -1.154 0.000 0.963 359 R CB -0.062 29.619 30.300 -1.031 0.000 0.858 359 R HN 0.253 nan 8.270 nan 0.000 0.435 360 K N 0.924 121.002 120.400 -0.537 0.000 2.025 360 K HA -0.152 4.163 4.320 -0.007 0.000 0.207 360 K C 2.115 178.308 176.600 -0.678 0.000 1.049 360 K CA 0.943 56.917 56.287 -0.520 0.000 0.933 360 K CB -0.545 31.732 32.500 -0.372 0.000 0.714 360 K HN 0.263 nan 8.250 nan 0.000 0.438 361 L N 0.766 121.623 121.223 -0.611 0.000 2.012 361 L HA -0.210 4.125 4.340 -0.007 0.000 0.210 361 L C 2.262 178.955 176.870 -0.295 0.000 1.073 361 L CA 1.803 56.279 54.840 -0.607 0.000 0.748 361 L CB -0.380 41.123 42.059 -0.926 0.000 0.891 361 L HN 0.126 nan 8.230 nan 0.000 0.431 362 A N -0.601 122.055 122.820 -0.274 0.000 1.933 362 A HA -0.287 4.028 4.320 -0.007 0.000 0.218 362 A C 2.182 179.703 177.584 -0.105 0.000 1.175 362 A CA 1.882 53.831 52.037 -0.147 0.000 0.628 362 A CB -0.631 18.289 19.000 -0.133 0.000 0.814 362 A HN 0.650 nan 8.150 nan 0.000 0.444 363 E N -0.749 119.348 120.200 -0.172 0.000 2.047 363 E HA -0.220 4.126 4.350 -0.007 0.000 0.191 363 E C 1.761 178.419 176.600 0.096 0.000 0.987 363 E CA 1.286 57.639 56.400 -0.077 0.000 0.799 363 E CB -0.282 29.337 29.700 -0.135 0.000 0.752 363 E HN 0.854 nan 8.360 nan 0.000 0.449 364 H N -0.765 118.317 119.070 0.020 0.000 2.421 364 H HA -0.074 4.478 4.556 -0.007 0.000 0.298 364 H C 2.010 177.392 175.328 0.091 0.000 1.087 364 H CA 0.426 56.519 56.048 0.075 0.000 1.330 364 H CB 0.072 29.915 29.762 0.135 0.000 1.388 364 H HN 0.279 nan 8.280 nan 0.000 0.526 365 A N 1.292 124.225 122.820 0.189 0.000 1.873 365 A HA -0.114 4.201 4.320 -0.007 0.000 0.215 365 A C 2.202 179.876 177.584 0.149 0.000 1.186 365 A CA 0.939 53.066 52.037 0.149 0.000 0.616 365 A CB -0.362 18.688 19.000 0.084 0.000 0.823 365 A HN 0.227 nan 8.150 nan 0.000 0.442 366 L N -0.217 121.080 121.223 0.123 0.000 2.275 366 L HA -0.093 4.243 4.340 -0.007 0.000 0.215 366 L C 2.274 179.244 176.870 0.168 0.000 1.119 366 L CA 1.832 56.754 54.840 0.137 0.000 0.790 366 L CB -1.220 40.903 42.059 0.106 0.000 0.919 366 L HN 0.637 nan 8.230 nan 0.000 0.443 367 E N 0.298 120.594 120.200 0.160 0.000 2.072 367 E HA -0.207 4.138 4.350 -0.007 0.000 0.191 367 E C 1.986 178.684 176.600 0.162 0.000 0.985 367 E CA 1.050 57.540 56.400 0.149 0.000 0.801 367 E CB 0.242 30.024 29.700 0.137 0.000 0.750 367 E HN 0.365 nan 8.360 nan 0.000 0.452 368 K N -0.094 120.417 120.400 0.186 0.000 2.217 368 K HA -0.028 4.288 4.320 -0.007 0.000 0.202 368 K C 1.959 178.742 176.600 0.305 0.000 1.051 368 K CA 0.632 57.048 56.287 0.215 0.000 0.952 368 K CB 0.131 32.758 32.500 0.211 0.000 0.736 368 K HN 0.188 nan 8.250 nan 0.000 0.453 369 L N 0.322 121.733 121.223 0.314 0.000 2.446 369 L HA -0.041 4.294 4.340 -0.007 0.000 0.219 369 L C 2.011 179.188 176.870 0.512 0.000 1.116 369 L CA 0.522 55.632 54.840 0.449 0.000 0.844 369 L CB -0.306 41.994 42.059 0.403 0.000 0.970 369 L HN 0.129 nan 8.230 nan 0.000 0.457 370 T N 0.707 115.462 114.554 0.335 0.000 2.635 370 T HA -0.150 4.196 4.350 -0.007 0.000 0.267 370 T C -0.436 174.367 174.700 0.171 0.000 1.040 370 T CA 1.673 63.932 62.100 0.265 0.000 1.156 370 T CB -1.032 67.935 68.868 0.164 0.000 0.863 370 T HN 0.215 nan 8.240 nan 0.000 0.430 371 P HA -0.085 nan 4.420 nan 0.000 0.220 371 P C 0.378 177.471 177.300 -0.344 0.000 1.144 371 P CA 1.092 64.073 63.100 -0.198 0.000 0.800 371 P CB -0.210 31.277 31.700 -0.355 0.000 0.772 372 Y N -3.955 116.300 120.300 -0.075 0.000 2.466 372 Y HA 0.167 4.713 4.550 -0.007 0.000 0.272 372 Y C 0.290 175.867 175.900 -0.538 0.000 1.169 372 Y CA -0.127 57.786 58.100 -0.311 0.000 1.285 372 Y CB -0.250 37.943 38.460 -0.445 0.000 1.078 372 Y HN -0.075 nan 8.280 nan 0.000 0.523 373 Y N 1.242 121.632 120.300 0.151 0.000 2.391 373 Y HA 0.170 4.716 4.550 -0.007 0.000 0.341 373 Y C 0.951 176.892 175.900 0.068 0.000 0.965 373 Y CA -2.225 55.943 58.100 0.112 0.000 1.067 373 Y CB 1.043 39.573 38.460 0.116 0.000 1.199 373 Y HN -0.016 nan 8.280 nan 0.000 0.450 374 Q N 1.544 121.469 119.800 0.209 0.000 0.980 374 Q HA -0.231 4.105 4.340 -0.007 0.000 0.821 374 Q C 0.853 176.915 176.000 0.103 0.000 0.890 374 Q CA 1.848 57.726 55.803 0.125 0.000 0.856 374 Q CB -1.121 27.688 28.738 0.117 0.000 0.931 374 Q HN 0.948 nan 8.270 nan 0.000 0.286 375 G N 0.981 109.832 108.800 0.086 0.000 3.949 375 G HA2 0.382 4.337 3.960 -0.007 0.000 0.295 375 G HA3 0.382 4.337 3.960 -0.007 0.000 0.295 375 G C 0.351 175.292 174.900 0.068 0.000 1.286 375 G CA -0.480 44.659 45.100 0.065 0.000 1.171 375 G HN 0.529 nan 8.290 nan 0.000 0.586 376 I N 1.688 122.318 120.570 0.101 0.000 2.989 376 I HA 0.093 4.259 4.170 -0.007 0.000 0.311 376 I C 1.191 177.349 176.117 0.069 0.000 1.221 376 I CA 0.010 61.364 61.300 0.089 0.000 1.449 376 I CB 0.574 38.661 38.000 0.145 0.000 1.325 376 I HN 0.218 nan 8.210 nan 0.000 0.557 377 G N 7.899 116.724 108.800 0.043 0.000 2.636 377 G HA2 0.318 4.274 3.960 -0.007 0.000 0.246 377 G HA3 0.318 4.274 3.960 -0.007 0.000 0.246 377 G C -2.402 172.557 174.900 0.097 0.000 1.216 377 G CA -0.793 44.333 45.100 0.045 0.000 0.854 377 G HN 0.589 nan 8.290 nan 0.000 0.572 378 P HA 0.400 nan 4.420 nan 0.000 0.302 378 P C 0.100 177.539 177.300 0.232 0.000 1.307 378 P CA -0.218 62.967 63.100 0.141 0.000 0.754 378 P CB 0.743 32.508 31.700 0.108 0.000 1.298 379 A N -0.159 122.772 122.820 0.185 0.000 2.429 379 A HA 0.259 4.574 4.320 -0.007 0.000 0.242 379 A C 0.676 178.423 177.584 0.273 0.000 1.088 379 A CA 0.296 52.431 52.037 0.163 0.000 0.784 379 A CB -0.731 18.301 19.000 0.054 0.000 1.038 379 A HN 0.949 nan 8.150 nan 0.000 0.501 380 W N -1.299 120.004 121.300 0.004 0.000 1.169 380 W HA -0.069 4.586 4.660 -0.008 0.000 0.147 380 W C 0.984 177.503 176.519 -0.000 0.000 0.671 380 W CA 0.798 58.145 57.345 0.004 0.000 0.621 380 W CB -1.139 28.325 29.460 0.006 0.000 0.679 380 W HN 0.838 nan 8.180 nan 0.000 0.482 381 T N 0.076 113.998 114.554 -1.053 0.000 2.897 381 T HA -0.190 4.156 4.350 -0.007 0.000 0.271 381 T C 1.623 176.096 174.700 -0.378 0.000 1.084 381 T CA 1.964 63.493 62.100 -0.951 0.000 1.123 381 T CB -0.256 68.029 68.868 -0.972 0.000 0.865 381 T HN 0.242 nan 8.240 nan 0.000 0.496 382 K N 0.919 121.171 120.400 -0.246 0.000 2.147 382 K HA -0.096 4.220 4.320 -0.007 0.000 0.205 382 K C 1.468 178.033 176.600 -0.059 0.000 1.049 382 K CA 1.327 57.532 56.287 -0.135 0.000 0.936 382 K CB 0.083 32.528 32.500 -0.092 0.000 0.722 382 K HN 0.352 nan 8.250 nan 0.000 0.446 383 E N 0.712 120.906 120.200 -0.009 0.000 2.465 383 E HA 0.023 4.369 4.350 -0.007 0.000 0.195 383 E C 0.149 176.795 176.600 0.076 0.000 1.028 383 E CA -0.021 56.403 56.400 0.039 0.000 0.899 383 E CB 0.843 30.581 29.700 0.064 0.000 1.032 383 E HN 0.264 nan 8.360 nan 0.000 0.468 384 S N -0.427 115.314 115.700 0.067 0.000 2.707 384 S HA 0.569 5.035 4.470 -0.007 0.000 0.276 384 S C 0.228 174.881 174.600 0.089 0.000 1.179 384 S CA -0.698 57.583 58.200 0.135 0.000 0.992 384 S CB 1.919 65.246 63.200 0.211 0.000 1.030 384 S HN -0.105 nan 8.310 nan 0.000 0.554 385 V N 1.841 121.824 119.914 0.115 0.000 2.482 385 V HA 0.346 4.462 4.120 -0.007 0.000 0.295 385 V C -0.222 175.934 176.094 0.104 0.000 1.026 385 V CA -0.710 61.644 62.300 0.089 0.000 0.856 385 V CB 1.192 33.054 31.823 0.066 0.000 1.001 385 V HN 0.858 nan 8.190 nan 0.000 0.424 386 L N 6.144 127.433 121.223 0.111 0.000 2.483 386 L HA 0.243 4.579 4.340 -0.007 0.000 0.275 386 L C -2.050 174.872 176.870 0.086 0.000 1.220 386 L CA -1.344 53.572 54.840 0.126 0.000 0.833 386 L CB 0.321 42.472 42.059 0.154 0.000 1.102 386 L HN 0.386 nan 8.230 nan 0.000 0.490 387 P HA 0.002 nan 4.420 nan 0.000 0.264 387 P C 0.670 177.934 177.300 -0.060 0.000 1.183 387 P CA 1.038 64.162 63.100 0.039 0.000 0.763 387 P CB 0.636 32.392 31.700 0.094 0.000 0.807 388 G N 2.487 111.173 108.800 -0.189 0.000 2.217 388 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.246 388 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.246 388 G C 1.132 175.520 174.900 -0.854 0.000 0.990 388 G CA 0.152 44.953 45.100 -0.498 0.000 0.627 388 G HN 0.771 nan 8.290 nan 0.000 0.522 389 G N 0.325 108.848 108.800 -0.461 0.000 2.985 389 G HA2 0.480 4.436 3.960 -0.007 0.000 0.209 389 G HA3 0.480 4.436 3.960 -0.007 0.000 0.209 389 G C 0.989 175.812 174.900 -0.129 0.000 1.165 389 G CA 1.113 46.091 45.100 -0.204 0.000 0.776 389 G HN 1.621 nan 8.290 nan 0.000 0.541 390 A N 1.167 123.896 122.820 -0.152 0.000 3.048 390 A HA 0.569 4.884 4.320 -0.007 0.000 0.264 390 A C 0.724 178.233 177.584 -0.125 0.000 1.796 390 A CA -0.381 51.603 52.037 -0.089 0.000 1.445 390 A CB -1.026 17.944 19.000 -0.051 0.000 1.074 390 A HN 0.545 nan 8.150 nan 0.000 0.621 391 I N -3.871 116.617 120.570 -0.137 0.000 3.861 391 I HA 0.653 4.819 4.170 -0.007 0.000 0.262 391 I C 0.351 176.490 176.117 0.037 0.000 1.269 391 I CA -0.887 60.336 61.300 -0.129 0.000 1.140 391 I CB 0.976 38.796 38.000 -0.299 0.000 1.424 391 I HN 0.048 nan 8.210 nan 0.000 0.527 392 E N -0.377 119.892 120.200 0.115 0.000 2.603 392 E HA 0.273 4.619 4.350 -0.007 0.000 0.224 392 E C 0.778 177.436 176.600 0.097 0.000 0.896 392 E CA 0.691 57.152 56.400 0.102 0.000 1.224 392 E CB 1.768 31.535 29.700 0.111 0.000 1.206 392 E HN 0.982 nan 8.360 nan 0.000 0.576 393 G N -0.050 108.821 108.800 0.119 0.000 3.083 393 G HA2 0.016 3.972 3.960 -0.007 0.000 0.210 393 G HA3 0.016 3.972 3.960 -0.007 0.000 0.210 393 G C 0.504 175.467 174.900 0.105 0.000 1.571 393 G CA 0.652 45.812 45.100 0.101 0.000 0.727 393 G HN 0.089 nan 8.290 nan 0.000 0.988 394 D N -0.928 119.558 120.400 0.144 0.000 3.205 394 D HA -0.179 4.457 4.640 -0.007 0.000 0.238 394 D C 1.584 177.959 176.300 0.124 0.000 0.738 394 D CA 1.692 55.773 54.000 0.134 0.000 1.978 394 D CB -0.922 39.933 40.800 0.092 0.000 1.263 394 D HN 0.284 nan 8.370 nan 0.000 0.620 395 R N 0.743 121.277 120.500 0.057 0.000 2.119 395 R HA 0.143 4.479 4.340 -0.007 0.000 0.202 395 R C 1.713 178.030 176.300 0.028 0.000 1.114 395 R CA 1.866 57.978 56.100 0.019 0.000 1.089 395 R CB -0.343 29.936 30.300 -0.035 0.000 1.000 395 R HN 0.179 nan 8.270 nan 0.000 0.487 396 D N 0.429 120.847 120.400 0.029 0.000 2.263 396 D HA -0.221 4.415 4.640 -0.007 0.000 0.193 396 D C 0.475 176.798 176.300 0.037 0.000 1.013 396 D CA 2.058 56.077 54.000 0.030 0.000 0.892 396 D CB -0.026 40.800 40.800 0.042 0.000 0.909 396 D HN 0.398 nan 8.370 nan 0.000 0.449 397 D N -2.947 117.493 120.400 0.066 0.000 2.971 397 D HA 0.045 4.681 4.640 -0.007 0.000 0.221 397 D C 1.491 177.834 176.300 0.071 0.000 1.406 397 D CA -0.428 53.612 54.000 0.066 0.000 1.328 397 D CB -0.457 40.397 40.800 0.091 0.000 1.369 397 D HN -0.059 nan 8.370 nan 0.000 0.364 398 Y N 2.194 122.505 120.300 0.019 0.000 2.030 398 Y HA -0.286 4.261 4.550 -0.006 0.000 0.272 398 Y C 2.240 178.153 175.900 0.022 0.000 1.185 398 Y CA 2.379 60.495 58.100 0.026 0.000 1.120 398 Y CB -0.648 37.837 38.460 0.042 0.000 0.955 398 Y HN 0.058 nan 8.280 nan 0.000 0.495 399 A N -0.293 122.559 122.820 0.053 0.000 1.883 399 A HA -0.193 4.122 4.320 -0.007 0.000 0.217 399 A C 2.452 179.981 177.584 -0.091 0.000 1.186 399 A CA 2.414 54.438 52.037 -0.020 0.000 0.624 399 A CB -1.561 17.441 19.000 0.004 0.000 0.822 399 A HN 0.572 nan 8.150 nan 0.000 0.444 400 A N -0.262 122.515 122.820 -0.071 0.000 1.858 400 A HA -0.181 4.135 4.320 -0.007 0.000 0.216 400 A C 2.215 179.730 177.584 -0.116 0.000 1.190 400 A CA 1.690 53.679 52.037 -0.080 0.000 0.617 400 A CB -0.528 18.441 19.000 -0.052 0.000 0.827 400 A HN 0.545 nan 8.150 nan 0.000 0.443 401 R N -0.614 119.801 120.500 -0.143 0.000 2.127 401 R HA -0.043 4.292 4.340 -0.007 0.000 0.238 401 R C 2.039 178.195 176.300 -0.239 0.000 1.134 401 R CA 1.260 57.251 56.100 -0.181 0.000 0.975 401 R CB -0.472 29.717 30.300 -0.185 0.000 0.865 401 R HN 0.519 nan 8.270 nan 0.000 0.447 402 L N -0.037 121.003 121.223 -0.304 0.000 2.005 402 L HA -0.161 4.175 4.340 -0.007 0.000 0.207 402 L C 2.567 179.390 176.870 -0.078 0.000 1.072 402 L CA 1.403 56.127 54.840 -0.194 0.000 0.744 402 L CB -0.258 41.676 42.059 -0.208 0.000 0.895 402 L HN 0.148 nan 8.230 nan 0.000 0.433 403 R N -0.586 119.843 120.500 -0.119 0.000 2.120 403 R HA -0.192 4.144 4.340 -0.007 0.000 0.234 403 R C 2.378 178.605 176.300 -0.122 0.000 1.123 403 R CA 1.251 57.275 56.100 -0.127 0.000 0.975 403 R CB -0.144 30.084 30.300 -0.120 0.000 0.866 403 R HN 0.221 nan 8.270 nan 0.000 0.446 404 R N 0.263 120.689 120.500 -0.123 0.000 2.075 404 R HA -0.110 4.226 4.340 -0.007 0.000 0.232 404 R C 2.306 178.513 176.300 -0.155 0.000 1.126 404 R CA 1.499 57.528 56.100 -0.119 0.000 0.963 404 R CB -0.038 30.197 30.300 -0.109 0.000 0.858 404 R HN 0.052 nan 8.270 nan 0.000 0.435 405 R N -1.023 119.344 120.500 -0.221 0.000 2.075 405 R HA -0.072 4.264 4.340 -0.007 0.000 0.226 405 R C -0.032 175.961 176.300 -0.512 0.000 1.114 405 R CA 1.092 56.957 56.100 -0.392 0.000 0.972 405 R CB 0.199 30.183 30.300 -0.526 0.000 0.869 405 R HN 0.179 nan 8.270 nan 0.000 0.437 406 Y N 1.064 121.255 120.300 -0.182 0.000 2.836 406 Y HA 0.323 4.868 4.550 -0.008 0.000 0.359 406 Y C -1.756 173.869 175.900 -0.459 0.000 1.060 406 Y CA -2.715 55.193 58.100 -0.319 0.000 1.161 406 Y CB 1.408 39.545 38.460 -0.537 0.000 1.225 406 Y HN 0.158 nan 8.280 nan 0.000 0.621 407 P HA -0.268 nan 4.420 nan 0.000 0.218 407 P C 1.256 178.527 177.300 -0.048 0.000 1.146 407 P CA 1.619 64.683 63.100 -0.060 0.000 0.820 407 P CB -0.144 31.564 31.700 0.012 0.000 0.778 408 F N -1.858 118.097 119.950 0.008 0.000 2.641 408 F HA 0.160 4.682 4.527 -0.008 0.000 0.298 408 F C 0.778 176.555 175.800 -0.039 0.000 1.146 408 F CA -0.466 57.520 58.000 -0.023 0.000 1.464 408 F CB -1.519 37.461 39.000 -0.033 0.000 1.101 408 F HN -0.284 nan 8.300 nan 0.000 0.585 409 L N 2.957 123.872 121.223 -0.514 0.000 2.369 409 L HA 0.210 4.545 4.340 -0.007 0.000 0.279 409 L C 0.903 177.652 176.870 -0.203 0.000 1.108 409 L CA -0.413 54.198 54.840 -0.382 0.000 0.852 409 L CB 0.307 42.107 42.059 -0.432 0.000 1.169 409 L HN 0.366 nan 8.230 nan 0.000 0.452 410 T N -0.230 114.231 114.554 -0.154 0.000 2.795 410 T HA 0.076 4.422 4.350 -0.007 0.000 0.314 410 T C 1.104 175.712 174.700 -0.153 0.000 1.069 410 T CA -0.391 61.631 62.100 -0.129 0.000 1.071 410 T CB 0.538 69.334 68.868 -0.119 0.000 0.988 410 T HN 0.669 nan 8.240 nan 0.000 0.543 411 E N 0.607 120.728 120.200 -0.131 0.000 2.110 411 E HA -0.145 4.201 4.350 -0.007 0.000 0.193 411 E C 2.518 179.028 176.600 -0.151 0.000 0.988 411 E CA 1.438 57.761 56.400 -0.128 0.000 0.804 411 E CB -0.151 29.486 29.700 -0.105 0.000 0.745 411 E HN 0.854 nan 8.360 nan 0.000 0.458 412 S N 1.172 116.765 115.700 -0.178 0.000 2.355 412 S HA -0.150 4.316 4.470 -0.007 0.000 0.222 412 S C 2.076 176.526 174.600 -0.251 0.000 1.031 412 S CA 0.660 58.728 58.200 -0.220 0.000 0.993 412 S CB -0.417 62.617 63.200 -0.276 0.000 0.859 412 S HN 0.145 nan 8.310 nan 0.000 0.453 413 L N 2.365 123.414 121.223 -0.291 0.000 2.083 413 L HA 0.152 4.488 4.340 -0.007 0.000 0.209 413 L C 2.672 179.275 176.870 -0.446 0.000 1.083 413 L CA 1.617 56.210 54.840 -0.412 0.000 0.752 413 L CB -1.345 40.471 42.059 -0.405 0.000 0.899 413 L HN 0.386 nan 8.230 nan 0.000 0.433 414 A N -0.624 122.030 122.820 -0.277 0.000 1.933 414 A HA -0.236 4.079 4.320 -0.007 0.000 0.218 414 A C 2.542 180.083 177.584 -0.072 0.000 1.175 414 A CA 1.717 53.658 52.037 -0.160 0.000 0.628 414 A CB -0.611 18.309 19.000 -0.133 0.000 0.814 414 A HN 0.486 nan 8.150 nan 0.000 0.444 415 R N -1.385 119.061 120.500 -0.090 0.000 2.073 415 R HA -0.217 4.119 4.340 -0.007 0.000 0.234 415 R C 2.222 178.523 176.300 0.001 0.000 1.134 415 R CA 1.990 58.063 56.100 -0.045 0.000 0.952 415 R CB -0.486 29.765 30.300 -0.081 0.000 0.850 415 R HN 0.752 nan 8.270 nan 0.000 0.433 416 H N -0.426 118.560 119.070 -0.140 0.000 2.290 416 H HA -0.199 4.353 4.556 -0.008 0.000 0.298 416 H C 1.622 176.996 175.328 0.077 0.000 1.087 416 H CA 2.418 58.411 56.048 -0.092 0.000 1.291 416 H CB -0.435 29.212 29.762 -0.191 0.000 1.369 416 H HN 0.223 nan 8.280 nan 0.000 0.492 417 Y N 0.246 120.530 120.300 -0.027 0.000 2.165 417 Y HA -0.127 4.419 4.550 -0.007 0.000 0.286 417 Y C 2.912 178.838 175.900 0.042 0.000 1.155 417 Y CA 0.998 59.110 58.100 0.019 0.000 1.164 417 Y CB -1.383 37.135 38.460 0.097 0.000 0.978 417 Y HN 0.430 nan 8.280 nan 0.000 0.513 418 A N 0.307 123.288 122.820 0.268 0.000 1.877 418 A HA -0.206 4.110 4.320 -0.007 0.000 0.216 418 A C 2.284 179.970 177.584 0.170 0.000 1.186 418 A CA 1.798 54.024 52.037 0.314 0.000 0.620 418 A CB -0.586 18.596 19.000 0.304 0.000 0.822 418 A HN 0.433 nan 8.150 nan 0.000 0.443 419 R N -1.253 119.291 120.500 0.073 0.000 2.299 419 R HA 0.060 4.395 4.340 -0.007 0.000 0.197 419 R C 1.379 177.668 176.300 -0.019 0.000 0.971 419 R CA 1.230 57.356 56.100 0.044 0.000 1.030 419 R CB -0.066 30.246 30.300 0.020 0.000 0.932 419 R HN 0.536 nan 8.270 nan 0.000 0.477 420 T N -1.090 113.363 114.554 -0.168 0.000 3.156 420 T HA 0.051 4.397 4.350 -0.007 0.000 0.236 420 T C 0.902 175.408 174.700 -0.322 0.000 0.978 420 T CA 0.549 62.404 62.100 -0.408 0.000 1.240 420 T CB -0.096 68.175 68.868 -0.995 0.000 0.951 420 T HN 0.093 nan 8.240 nan 0.000 0.420 421 Y N 1.581 121.933 120.300 0.087 0.000 2.503 421 Y HA 0.406 4.952 4.550 -0.008 0.000 0.278 421 Y C 1.987 177.865 175.900 -0.036 0.000 1.111 421 Y CA -0.255 57.873 58.100 0.046 0.000 1.270 421 Y CB -0.779 37.607 38.460 -0.125 0.000 1.063 421 Y HN 0.443 nan 8.280 nan 0.000 0.548 422 G N 0.900 109.748 108.800 0.079 0.000 2.596 422 G HA2 -0.416 3.540 3.960 -0.007 0.000 0.295 422 G HA3 -0.416 3.540 3.960 -0.007 0.000 0.295 422 G C 1.386 176.083 174.900 -0.338 0.000 1.240 422 G CA 1.194 46.150 45.100 -0.240 0.000 0.985 422 G HN 0.611 nan 8.290 nan 0.000 0.555 423 S N 0.223 115.637 115.700 -0.477 0.000 2.584 423 S HA -0.023 4.443 4.470 -0.007 0.000 0.240 423 S C 1.439 175.987 174.600 -0.087 0.000 0.975 423 S CA 1.636 59.687 58.200 -0.248 0.000 0.949 423 S CB -0.312 62.755 63.200 -0.221 0.000 0.761 423 S HN 0.667 nan 8.310 nan 0.000 0.536 424 N N 0.654 119.298 118.700 -0.092 0.000 2.336 424 N HA 0.162 4.897 4.740 -0.007 0.000 0.189 424 N C 1.121 176.473 175.510 -0.263 0.000 1.113 424 N CA 0.287 53.276 53.050 -0.103 0.000 0.858 424 N CB 0.077 38.572 38.487 0.013 0.000 0.970 424 N HN 0.301 nan 8.380 nan 0.000 0.471 425 S N 1.418 117.026 115.700 -0.153 0.000 2.383 425 S HA -0.212 4.254 4.470 -0.007 0.000 0.229 425 S C 1.841 176.227 174.600 -0.357 0.000 1.030 425 S CA 1.231 59.259 58.200 -0.286 0.000 1.002 425 S CB -0.220 62.978 63.200 -0.003 0.000 0.829 425 S HN 0.592 nan 8.310 nan 0.000 0.467 426 E N 0.920 121.035 120.200 -0.141 0.000 2.204 426 E HA -0.120 4.225 4.350 -0.007 0.000 0.194 426 E C 1.998 178.508 176.600 -0.150 0.000 0.989 426 E CA 0.771 57.128 56.400 -0.072 0.000 0.824 426 E CB -0.291 29.471 29.700 0.103 0.000 0.756 426 E HN 0.386 nan 8.360 nan 0.000 0.477 427 L N 1.034 122.124 121.223 -0.222 0.000 2.109 427 L HA 0.041 4.377 4.340 -0.007 0.000 0.207 427 L C 2.195 178.885 176.870 -0.299 0.000 1.086 427 L CA 1.243 55.959 54.840 -0.207 0.000 0.760 427 L CB -0.347 41.596 42.059 -0.193 0.000 0.910 427 L HN 0.352 nan 8.230 nan 0.000 0.437 428 L N -1.523 119.295 121.223 -0.675 0.000 2.072 428 L HA -0.138 4.198 4.340 -0.007 0.000 0.205 428 L C 2.231 178.824 176.870 -0.462 0.000 1.079 428 L CA 1.256 55.616 54.840 -0.800 0.000 0.752 428 L CB -0.110 41.103 42.059 -1.409 0.000 0.906 428 L HN 0.260 nan 8.230 nan 0.000 0.436 429 L N -0.238 120.705 121.223 -0.467 0.000 2.217 429 L HA 0.043 4.378 4.340 -0.007 0.000 0.211 429 L C 1.882 178.663 176.870 -0.149 0.000 1.107 429 L CA 0.590 55.230 54.840 -0.335 0.000 0.783 429 L CB -1.217 40.504 42.059 -0.564 0.000 0.919 429 L HN 0.569 nan 8.230 nan 0.000 0.442 430 G N 1.799 110.533 108.800 -0.110 0.000 2.685 430 G HA2 -0.476 3.479 3.960 -0.007 0.000 0.329 430 G HA3 -0.476 3.479 3.960 -0.007 0.000 0.329 430 G C 0.470 175.385 174.900 0.025 0.000 1.271 430 G CA 0.852 45.936 45.100 -0.026 0.000 1.003 430 G HN 0.603 nan 8.290 nan 0.000 0.549 431 N N 1.606 120.313 118.700 0.012 0.000 2.276 431 N HA 0.569 5.304 4.740 -0.007 0.000 0.212 431 N C 0.609 176.113 175.510 -0.010 0.000 1.127 431 N CA 1.067 54.129 53.050 0.020 0.000 0.834 431 N CB 0.033 38.520 38.487 0.001 0.000 1.014 431 N HN 1.131 nan 8.380 nan 0.000 0.491 432 A N -0.437 122.371 122.820 -0.021 0.000 2.511 432 A HA 0.521 4.837 4.320 -0.007 0.000 0.242 432 A C 1.231 178.689 177.584 -0.211 0.000 1.069 432 A CA 0.230 52.187 52.037 -0.133 0.000 0.763 432 A CB 0.007 18.945 19.000 -0.104 0.000 1.001 432 A HN 0.452 nan 8.150 nan 0.000 0.498 433 G N 0.405 108.909 108.800 -0.494 0.000 3.215 433 G HA2 0.423 4.378 3.960 -0.007 0.000 0.236 433 G HA3 0.423 4.378 3.960 -0.007 0.000 0.236 433 G C 0.334 174.643 174.900 -0.986 0.000 1.029 433 G CA 0.880 45.660 45.100 -0.533 0.000 0.909 433 G HN 1.320 nan 8.290 nan 0.000 0.543 434 T N -3.546 110.332 114.554 -1.127 0.000 2.816 434 T HA 0.418 4.763 4.350 -0.007 0.000 0.299 434 T C 0.881 175.173 174.700 -0.681 0.000 1.230 434 T CA -0.146 61.462 62.100 -0.819 0.000 1.007 434 T CB 1.729 70.380 68.868 -0.361 0.000 1.289 434 T HN -0.103 nan 8.240 nan 0.000 0.508 435 V N 1.569 121.316 119.914 -0.278 0.000 2.407 435 V HA -0.172 3.943 4.120 -0.007 0.000 0.248 435 V C 3.080 178.993 176.094 -0.302 0.000 1.055 435 V CA 2.664 64.838 62.300 -0.211 0.000 1.049 435 V CB -1.134 30.619 31.823 -0.117 0.000 0.662 435 V HN 1.092 nan 8.190 nan 0.000 0.455 436 S N -0.202 115.363 115.700 -0.226 0.000 2.419 436 S HA -0.227 4.239 4.470 -0.007 0.000 0.233 436 S C 1.502 175.987 174.600 -0.192 0.000 1.016 436 S CA 1.506 59.599 58.200 -0.178 0.000 0.974 436 S CB -0.485 62.637 63.200 -0.130 0.000 0.786 436 S HN 0.611 nan 8.310 nan 0.000 0.492 437 D N 1.537 121.790 120.400 -0.245 0.000 2.348 437 D HA 0.105 4.741 4.640 -0.007 0.000 0.216 437 D C 1.573 177.757 176.300 -0.193 0.000 0.970 437 D CA 0.461 54.334 54.000 -0.211 0.000 0.889 437 D CB -0.180 40.465 40.800 -0.257 0.000 0.912 437 D HN 0.451 nan 8.370 nan 0.000 0.524 438 L N -0.233 120.839 121.223 -0.253 0.000 2.492 438 L HA 0.147 4.482 4.340 -0.007 0.000 0.223 438 L C 1.446 178.225 176.870 -0.153 0.000 1.132 438 L CA 0.221 54.913 54.840 -0.247 0.000 0.850 438 L CB -0.509 41.244 42.059 -0.511 0.000 0.966 438 L HN 0.053 nan 8.230 nan 0.000 0.454 439 G N 0.736 109.458 108.800 -0.129 0.000 2.632 439 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.224 439 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.224 439 G C -0.219 174.639 174.900 -0.069 0.000 1.341 439 G CA -0.338 44.714 45.100 -0.080 0.000 0.880 439 G HN 0.272 nan 8.290 nan 0.000 0.566 440 E N 0.279 120.366 120.200 -0.189 0.000 2.502 440 E HA 0.222 4.567 4.350 -0.007 0.000 0.261 440 E C -0.443 175.836 176.600 -0.536 0.000 0.974 440 E CA 0.474 56.644 56.400 -0.383 0.000 0.936 440 E CB 0.315 29.654 29.700 -0.601 0.000 0.926 440 E HN 0.486 nan 8.360 nan 0.000 0.459 441 D N 4.087 124.243 120.400 -0.406 0.000 2.317 441 D HA 0.081 4.716 4.640 -0.007 0.000 0.234 441 D C -0.300 175.706 176.300 -0.490 0.000 1.112 441 D CA -0.331 53.372 54.000 -0.495 0.000 0.840 441 D CB 0.279 40.904 40.800 -0.292 0.000 1.078 441 D HN 0.346 nan 8.370 nan 0.000 0.486 442 F N 2.389 122.227 119.950 -0.186 0.000 2.789 442 F HA 0.372 4.895 4.527 -0.007 0.000 0.300 442 F C 1.577 177.355 175.800 -0.037 0.000 1.132 442 F CA 0.722 58.693 58.000 -0.049 0.000 1.404 442 F CB 0.125 39.169 39.000 0.075 0.000 1.114 442 F HN 0.560 nan 8.300 nan 0.000 0.584 443 G N -1.568 107.244 108.800 0.019 0.000 2.402 443 G HA2 0.093 4.049 3.960 -0.007 0.000 0.666 443 G HA3 0.093 4.049 3.960 -0.007 0.000 0.666 443 G C -0.502 174.403 174.900 0.009 0.000 1.402 443 G CA -0.683 44.420 45.100 0.005 0.000 0.920 443 G HN 0.321 nan 8.290 nan 0.000 0.651 444 H N 0.401 119.368 119.070 -0.171 0.000 2.655 444 H HA -0.201 4.351 4.556 -0.007 0.000 0.313 444 H C 1.118 176.259 175.328 -0.312 0.000 1.141 444 H CA 2.479 58.365 56.048 -0.270 0.000 1.138 444 H CB -1.360 28.222 29.762 -0.300 0.000 1.446 444 H HN 1.201 nan 8.280 nan 0.000 0.415 445 E N -2.056 117.901 120.200 -0.404 0.000 2.586 445 E HA -0.281 4.064 4.350 -0.007 0.000 0.259 445 E C -0.575 175.784 176.600 -0.402 0.000 1.107 445 E CA 0.741 56.841 56.400 -0.500 0.000 0.754 445 E CB -1.443 28.054 29.700 -0.339 0.000 1.335 445 E HN 0.429 nan 8.360 nan 0.000 0.411 446 F N 1.467 121.132 119.950 -0.475 0.000 2.303 446 F HA 0.342 4.864 4.527 -0.008 0.000 0.368 446 F C -0.353 175.346 175.800 -0.169 0.000 1.105 446 F CA -0.673 57.215 58.000 -0.186 0.000 1.153 446 F CB 0.231 39.187 39.000 -0.075 0.000 1.362 446 F HN -0.136 nan 8.300 nan 0.000 0.511 447 Y N 3.095 123.242 120.300 -0.255 0.000 2.374 447 Y HA 0.174 4.719 4.550 -0.008 0.000 0.322 447 Y C 1.769 177.457 175.900 -0.353 0.000 1.275 447 Y CA -0.355 57.585 58.100 -0.267 0.000 1.307 447 Y CB 0.754 39.110 38.460 -0.173 0.000 1.282 447 Y HN 0.612 nan 8.280 nan 0.000 0.509 448 E N 1.128 121.233 120.200 -0.159 0.000 2.130 448 E HA -0.277 4.068 4.350 -0.007 0.000 0.196 448 E C 1.919 178.353 176.600 -0.277 0.000 0.998 448 E CA 1.481 57.719 56.400 -0.270 0.000 0.806 448 E CB -0.076 29.453 29.700 -0.283 0.000 0.738 448 E HN 0.845 nan 8.360 nan 0.000 0.459 449 A N 0.888 123.620 122.820 -0.146 0.000 1.972 449 A HA -0.236 4.080 4.320 -0.007 0.000 0.219 449 A C 2.052 179.539 177.584 -0.161 0.000 1.169 449 A CA 1.672 53.632 52.037 -0.127 0.000 0.635 449 A CB -0.481 18.454 19.000 -0.108 0.000 0.810 449 A HN 0.468 nan 8.150 nan 0.000 0.446 450 E N -0.850 119.228 120.200 -0.203 0.000 2.051 450 E HA -0.116 4.230 4.350 -0.007 0.000 0.189 450 E C 1.891 178.383 176.600 -0.181 0.000 0.979 450 E CA 0.905 57.183 56.400 -0.204 0.000 0.803 450 E CB -0.142 29.471 29.700 -0.145 0.000 0.761 450 E HN 0.420 nan 8.360 nan 0.000 0.451 451 L N 1.767 122.742 121.223 -0.414 0.000 2.083 451 L HA -0.145 4.191 4.340 -0.007 0.000 0.209 451 L C 2.271 179.019 176.870 -0.203 0.000 1.083 451 L CA 1.824 56.464 54.840 -0.334 0.000 0.752 451 L CB -0.375 41.275 42.059 -0.681 0.000 0.899 451 L HN -0.016 nan 8.230 nan 0.000 0.433 452 K N -1.890 118.347 120.400 -0.270 0.000 2.097 452 K HA -0.265 4.050 4.320 -0.007 0.000 0.206 452 K C 2.276 178.886 176.600 0.017 0.000 1.049 452 K CA 1.662 57.893 56.287 -0.094 0.000 0.933 452 K CB -0.405 32.042 32.500 -0.088 0.000 0.717 452 K HN 0.410 nan 8.250 nan 0.000 0.442 453 Y N 1.361 121.604 120.300 -0.095 0.000 2.200 453 Y HA -0.151 4.395 4.550 -0.006 0.000 0.290 453 Y C 1.627 177.530 175.900 0.005 0.000 1.137 453 Y CA 1.404 59.478 58.100 -0.043 0.000 1.163 453 Y CB -0.117 38.212 38.460 -0.218 0.000 0.988 453 Y HN -0.003 nan 8.280 nan 0.000 0.518 454 L N -1.150 120.061 121.223 -0.020 0.000 2.131 454 L HA -0.205 4.131 4.340 -0.007 0.000 0.210 454 L C 2.260 179.115 176.870 -0.025 0.000 1.092 454 L CA 1.006 55.852 54.840 0.010 0.000 0.759 454 L CB -0.605 41.576 42.059 0.204 0.000 0.903 454 L HN 0.139 nan 8.230 nan 0.000 0.435 455 V N -0.608 119.329 119.914 0.038 0.000 2.379 455 V HA -0.216 3.900 4.120 -0.007 0.000 0.245 455 V C 1.929 177.970 176.094 -0.088 0.000 1.044 455 V CA 1.656 64.012 62.300 0.092 0.000 1.036 455 V CB -0.409 31.624 31.823 0.351 0.000 0.664 455 V HN 0.385 nan 8.190 nan 0.000 0.453 456 D N -1.049 119.239 120.400 -0.187 0.000 2.183 456 D HA -0.078 4.558 4.640 -0.007 0.000 0.203 456 D C 1.857 177.608 176.300 -0.914 0.000 0.969 456 D CA 1.252 54.960 54.000 -0.487 0.000 0.842 456 D CB -0.095 40.410 40.800 -0.493 0.000 0.957 456 D HN 0.520 nan 8.370 nan 0.000 0.484 457 H N -0.754 117.970 119.070 -0.576 0.000 3.170 457 H HA 0.281 4.833 4.556 -0.007 0.000 0.264 457 H C 0.312 175.278 175.328 -0.603 0.000 1.113 457 H CA 0.114 55.755 56.048 -0.678 0.000 1.194 457 H CB 1.140 30.389 29.762 -0.855 0.000 1.553 457 H HN 0.200 nan 8.280 nan 0.000 0.538 458 E N 0.149 120.159 120.200 -0.316 0.000 2.812 458 E HA 0.031 4.377 4.350 -0.007 0.000 0.211 458 E C -0.141 176.656 176.600 0.329 0.000 0.986 458 E CA -0.341 56.104 56.400 0.075 0.000 1.119 458 E CB 0.594 30.404 29.700 0.183 0.000 1.046 458 E HN 0.285 nan 8.360 nan 0.000 0.474 459 W N 0.410 121.705 121.300 -0.008 0.000 4.233 459 W HA -0.230 4.425 4.660 -0.007 0.000 0.328 459 W C 0.003 176.544 176.519 0.038 0.000 1.212 459 W CA 0.320 57.669 57.345 0.007 0.000 0.752 459 W CB -2.000 27.460 29.460 -0.000 0.000 2.277 459 W HN -0.030 nan 8.180 nan 0.000 1.465 460 V N 1.877 121.917 119.914 0.210 0.000 2.585 460 V HA 0.038 4.153 4.120 -0.007 0.000 0.296 460 V C 1.453 177.653 176.094 0.177 0.000 1.035 460 V CA 0.895 63.312 62.300 0.195 0.000 1.084 460 V CB 1.320 33.257 31.823 0.191 0.000 0.953 460 V HN 0.012 nan 8.190 nan 0.000 0.483 461 R N 3.114 123.711 120.500 0.162 0.000 2.470 461 R HA 0.325 4.660 4.340 -0.007 0.000 0.210 461 R C 0.450 176.828 176.300 0.130 0.000 0.873 461 R CA 0.043 56.226 56.100 0.138 0.000 1.015 461 R CB 0.493 30.864 30.300 0.118 0.000 1.348 461 R HN 0.463 nan 8.270 nan 0.000 0.650 462 R N -0.393 120.184 120.500 0.128 0.000 2.854 462 R HA 0.542 4.877 4.340 -0.007 0.000 0.271 462 R C 0.646 177.019 176.300 0.120 0.000 0.996 462 R CA -0.077 56.093 56.100 0.117 0.000 0.961 462 R CB 1.374 31.735 30.300 0.102 0.000 1.182 462 R HN -0.011 nan 8.270 nan 0.000 0.479 463 A N 1.083 123.966 122.820 0.105 0.000 1.883 463 A HA -0.222 4.094 4.320 -0.007 0.000 0.217 463 A C 1.265 178.901 177.584 0.086 0.000 1.186 463 A CA 2.050 54.132 52.037 0.075 0.000 0.624 463 A CB -0.357 18.677 19.000 0.057 0.000 0.822 463 A HN 0.685 nan 8.150 nan 0.000 0.444 464 D N 0.265 120.756 120.400 0.151 0.000 2.123 464 D HA -0.130 4.506 4.640 -0.007 0.000 0.196 464 D C 1.443 177.867 176.300 0.206 0.000 0.992 464 D CA 1.456 55.607 54.000 0.252 0.000 0.833 464 D CB -0.385 40.560 40.800 0.242 0.000 0.954 464 D HN 0.455 nan 8.370 nan 0.000 0.455 465 D N 0.283 120.777 120.400 0.156 0.000 2.104 465 D HA -0.150 4.485 4.640 -0.007 0.000 0.194 465 D C 1.969 178.356 176.300 0.145 0.000 0.994 465 D CA 1.578 55.668 54.000 0.150 0.000 0.830 465 D CB -0.445 40.443 40.800 0.147 0.000 0.959 465 D HN 0.219 nan 8.370 nan 0.000 0.452 466 A N 0.219 123.113 122.820 0.123 0.000 1.929 466 A HA 0.002 4.318 4.320 -0.007 0.000 0.216 466 A C 2.257 179.814 177.584 -0.045 0.000 1.176 466 A CA 0.713 52.820 52.037 0.117 0.000 0.628 466 A CB -0.442 18.658 19.000 0.167 0.000 0.816 466 A HN 0.214 nan 8.150 nan 0.000 0.444 467 L N -3.876 117.238 121.223 -0.182 0.000 2.554 467 L HA 0.097 4.433 4.340 -0.007 0.000 0.225 467 L C 1.626 178.100 176.870 -0.659 0.000 1.104 467 L CA 0.177 54.709 54.840 -0.513 0.000 0.866 467 L CB -0.050 41.620 42.059 -0.650 0.000 1.047 467 L HN 0.603 nan 8.230 nan 0.000 0.468 468 W N -1.133 120.127 121.300 -0.067 0.000 2.592 468 W HA 0.208 4.864 4.660 -0.007 0.000 0.306 468 W C 2.325 178.849 176.519 0.008 0.000 0.991 468 W CA -0.468 56.840 57.345 -0.061 0.000 1.430 468 W CB 0.753 30.192 29.460 -0.036 0.000 1.017 468 W HN -0.191 nan 8.180 nan 0.000 0.557 469 R N -0.421 120.210 120.500 0.218 0.000 2.342 469 R HA 0.151 4.487 4.340 -0.007 0.000 0.179 469 R C 2.127 178.512 176.300 0.141 0.000 0.989 469 R CA -0.080 56.120 56.100 0.167 0.000 1.125 469 R CB -0.072 30.314 30.300 0.143 0.000 1.211 469 R HN -0.202 nan 8.270 nan 0.000 0.568 470 R N 0.831 121.423 120.500 0.153 0.000 2.148 470 R HA 0.022 4.357 4.340 -0.007 0.000 0.223 470 R C 1.233 177.626 176.300 0.155 0.000 1.088 470 R CA 1.318 57.527 56.100 0.181 0.000 0.985 470 R CB -0.311 30.144 30.300 0.259 0.000 0.880 470 R HN 0.384 nan 8.270 nan 0.000 0.451 471 T N -3.006 111.622 114.554 0.123 0.000 2.696 471 T HA 0.447 4.793 4.350 -0.007 0.000 0.291 471 T C -0.028 174.669 174.700 -0.004 0.000 1.095 471 T CA -0.869 61.292 62.100 0.102 0.000 1.026 471 T CB 2.312 71.273 68.868 0.155 0.000 1.390 471 T HN -0.246 nan 8.240 nan 0.000 0.513 472 K N 0.409 120.784 120.400 -0.043 0.000 2.646 472 K HA 0.233 4.549 4.320 -0.007 0.000 0.206 472 K C 1.327 177.686 176.600 -0.401 0.000 1.069 472 K CA -0.254 55.890 56.287 -0.238 0.000 1.067 472 K CB 0.784 33.225 32.500 -0.099 0.000 0.807 472 K HN 0.466 nan 8.250 nan 0.000 0.482 473 Q N -0.244 119.342 119.800 -0.357 0.000 2.291 473 Q HA -0.059 4.277 4.340 -0.007 0.000 0.206 473 Q C 1.732 177.383 176.000 -0.581 0.000 0.976 473 Q CA 1.197 56.820 55.803 -0.301 0.000 0.875 473 Q CB -0.245 28.144 28.738 -0.583 0.000 0.927 473 Q HN 0.449 nan 8.270 nan 0.000 0.450 474 G N 0.264 108.363 108.800 -1.168 0.000 2.501 474 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.220 474 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.220 474 G C 1.309 175.504 174.900 -1.174 0.000 1.114 474 G CA 0.422 44.582 45.100 -1.567 0.000 0.757 474 G HN 0.218 nan 8.290 nan 0.000 0.559 475 M N -0.826 118.088 119.600 -1.143 0.000 2.394 475 M HA 0.119 4.594 4.480 -0.007 0.000 0.264 475 M C 1.805 177.599 176.300 -0.844 0.000 1.073 475 M CA 0.501 55.209 55.300 -0.986 0.000 1.111 475 M CB -0.560 31.183 32.600 -1.429 0.000 1.401 475 M HN 0.511 nan 8.290 nan 0.000 0.448 476 W N -0.703 120.332 121.300 -0.441 0.000 2.871 476 W HA 0.222 4.878 4.660 -0.006 0.000 0.267 476 W C -0.082 176.272 176.519 -0.276 0.000 1.180 476 W CA -0.454 56.655 57.345 -0.394 0.000 1.463 476 W CB 0.163 29.165 29.460 -0.763 0.000 0.966 476 W HN -0.019 nan 8.180 nan 0.000 0.605 477 L N 2.694 123.869 121.223 -0.080 0.000 2.360 477 L HA 0.046 4.382 4.340 -0.007 0.000 0.276 477 L C 1.025 177.870 176.870 -0.042 0.000 1.121 477 L CA 0.205 55.009 54.840 -0.060 0.000 0.845 477 L CB -0.164 41.825 42.059 -0.117 0.000 1.143 477 L HN 0.045 nan 8.230 nan 0.000 0.452 478 N N 2.324 121.024 118.700 0.000 0.000 2.294 478 N HA 0.169 4.904 4.740 -0.007 0.000 0.248 478 N C 0.953 176.478 175.510 0.025 0.000 1.300 478 N CA -0.060 52.999 53.050 0.016 0.000 0.925 478 N CB 0.749 39.253 38.487 0.027 0.000 1.188 478 N HN 0.574 nan 8.380 nan 0.000 0.512 479 A N 0.431 123.273 122.820 0.037 0.000 1.917 479 A HA -0.235 4.081 4.320 -0.007 0.000 0.219 479 A C 1.666 179.280 177.584 0.049 0.000 1.182 479 A CA 1.845 53.910 52.037 0.047 0.000 0.633 479 A CB -0.645 18.384 19.000 0.049 0.000 0.819 479 A HN 0.823 nan 8.150 nan 0.000 0.448 480 D N -0.542 119.888 120.400 0.049 0.000 2.144 480 D HA -0.125 4.510 4.640 -0.007 0.000 0.200 480 D C 2.158 178.501 176.300 0.071 0.000 0.978 480 D CA 1.360 55.396 54.000 0.059 0.000 0.833 480 D CB -0.439 40.395 40.800 0.056 0.000 0.961 480 D HN 0.655 nan 8.370 nan 0.000 0.470 481 Q N 0.316 120.155 119.800 0.065 0.000 2.167 481 Q HA -0.099 4.237 4.340 -0.007 0.000 0.202 481 Q C 2.146 178.183 176.000 0.061 0.000 0.970 481 Q CA 0.839 56.693 55.803 0.085 0.000 0.855 481 Q CB -0.024 28.756 28.738 0.070 0.000 0.911 481 Q HN 0.425 nan 8.270 nan 0.000 0.438 482 Q N -0.225 119.590 119.800 0.026 0.000 2.172 482 Q HA -0.080 4.255 4.340 -0.007 0.000 0.200 482 Q C 2.191 178.211 176.000 0.033 0.000 0.964 482 Q CA 1.126 56.928 55.803 -0.002 0.000 0.855 482 Q CB -0.063 28.678 28.738 0.006 0.000 0.918 482 Q HN 0.200 nan 8.270 nan 0.000 0.444 483 S N 0.945 116.679 115.700 0.058 0.000 2.368 483 S HA -0.185 4.281 4.470 -0.007 0.000 0.225 483 S C 1.985 176.641 174.600 0.093 0.000 1.030 483 S CA 1.257 59.501 58.200 0.073 0.000 0.999 483 S CB -0.002 63.241 63.200 0.072 0.000 0.844 483 S HN 0.174 nan 8.310 nan 0.000 0.459 484 R N 1.084 121.653 120.500 0.116 0.000 2.096 484 R HA 0.054 4.390 4.340 -0.007 0.000 0.235 484 R C 2.018 178.412 176.300 0.156 0.000 1.127 484 R CA 1.851 58.061 56.100 0.183 0.000 0.968 484 R CB -1.284 29.169 30.300 0.256 0.000 0.861 484 R HN 0.357 nan 8.270 nan 0.000 0.440 485 V N 0.242 120.156 119.914 0.000 0.000 2.343 485 V HA -0.239 3.877 4.120 -0.007 0.000 0.247 485 V C 2.149 178.253 176.094 0.017 0.000 1.051 485 V CA 2.250 64.423 62.300 -0.212 0.000 1.036 485 V CB -0.561 31.115 31.823 -0.245 0.000 0.654 485 V HN 0.389 nan 8.190 nan 0.000 0.451 486 S N -0.905 114.833 115.700 0.063 0.000 2.382 486 S HA -0.285 4.180 4.470 -0.007 0.000 0.228 486 S C 1.967 176.649 174.600 0.136 0.000 1.027 486 S CA 1.755 60.016 58.200 0.102 0.000 0.991 486 S CB -0.315 62.936 63.200 0.085 0.000 0.823 486 S HN 0.695 nan 8.310 nan 0.000 0.469 487 Q N -0.520 119.370 119.800 0.149 0.000 2.079 487 Q HA -0.181 4.154 4.340 -0.007 0.000 0.200 487 Q C 1.933 178.052 176.000 0.199 0.000 0.974 487 Q CA 1.476 57.371 55.803 0.154 0.000 0.840 487 Q CB -0.222 28.610 28.738 0.157 0.000 0.898 487 Q HN 0.705 nan 8.270 nan 0.000 0.430 488 W N 0.928 122.280 121.300 0.087 0.000 2.355 488 W HA -0.195 4.461 4.660 -0.006 0.000 0.309 488 W C 1.678 178.268 176.519 0.117 0.000 1.206 488 W CA 1.539 58.957 57.345 0.122 0.000 1.284 488 W CB -0.306 29.233 29.460 0.130 0.000 1.145 488 W HN 0.141 nan 8.180 nan 0.000 0.502 489 L N -0.277 121.187 121.223 0.402 0.000 2.081 489 L HA -0.297 4.038 4.340 -0.007 0.000 0.212 489 L C 2.230 179.151 176.870 0.084 0.000 1.080 489 L CA 1.425 56.436 54.840 0.286 0.000 0.754 489 L CB -1.278 40.943 42.059 0.269 0.000 0.893 489 L HN -0.089 nan 8.230 nan 0.000 0.433 490 V N -0.087 119.864 119.914 0.061 0.000 2.295 490 V HA -0.274 3.841 4.120 -0.007 0.000 0.246 490 V C 2.332 178.394 176.094 -0.053 0.000 1.049 490 V CA 1.991 64.299 62.300 0.013 0.000 1.024 490 V CB -0.544 31.297 31.823 0.030 0.000 0.648 490 V HN 0.502 nan 8.190 nan 0.000 0.447 491 E N -1.027 119.116 120.200 -0.094 0.000 2.153 491 E HA -0.242 4.104 4.350 -0.007 0.000 0.194 491 E C 2.086 178.547 176.600 -0.231 0.000 0.988 491 E CA 1.538 57.846 56.400 -0.154 0.000 0.811 491 E CB -0.200 29.400 29.700 -0.167 0.000 0.746 491 E HN 0.734 nan 8.360 nan 0.000 0.466 492 Y N 1.633 121.618 120.300 -0.526 0.000 2.269 492 Y HA -0.099 4.447 4.550 -0.007 0.000 0.294 492 Y C 2.502 178.237 175.900 -0.275 0.000 1.120 492 Y CA 1.631 59.389 58.100 -0.570 0.000 1.159 492 Y CB -0.140 37.684 38.460 -1.061 0.000 1.024 492 Y HN 0.011 nan 8.280 nan 0.000 0.532 493 T N -2.029 112.402 114.554 -0.205 0.000 3.118 493 T HA -0.036 4.310 4.350 -0.007 0.000 0.260 493 T C 1.548 176.146 174.700 -0.169 0.000 1.139 493 T CA 0.403 62.387 62.100 -0.193 0.000 1.085 493 T CB 0.007 68.846 68.868 -0.048 0.000 0.934 493 T HN 0.222 nan 8.240 nan 0.000 0.518 494 Q N 1.277 120.981 119.800 -0.160 0.000 1.864 494 Q HA 0.189 4.525 4.340 -0.007 0.000 0.219 494 Q C 0.806 176.721 176.000 -0.141 0.000 0.975 494 Q CA 1.373 57.106 55.803 -0.118 0.000 0.862 494 Q CB -0.150 28.532 28.738 -0.094 0.000 0.913 494 Q HN 0.637 nan 8.270 nan 0.000 0.431 495 Q N 0.000 119.706 119.800 -0.156 0.000 2.315 495 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 495 Q CA 0.000 55.714 55.803 -0.148 0.000 1.022 495 Q CB 0.000 28.680 28.738 -0.097 0.000 1.108 495 Q HN 0.000 nan 8.270 nan 0.000 0.481