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 1hqg_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLXGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.720 176.600 0.199 0.000 0.988 6 K CA 0.000 56.360 56.287 0.121 0.000 0.838 6 K CB 0.000 32.602 32.500 0.171 0.000 1.064 7 P HA 0.162 nan 4.420 nan 0.000 0.269 7 P C -0.784 176.551 177.300 0.058 0.000 1.217 7 P CA -0.089 63.063 63.100 0.087 0.000 0.783 7 P CB 0.488 32.215 31.700 0.045 0.000 0.898 8 I N 1.122 121.673 120.570 -0.032 0.000 2.509 8 I HA 0.341 4.511 4.170 0.000 0.000 0.293 8 I C 0.169 176.217 176.117 -0.115 0.000 1.020 8 I CA -0.565 60.634 61.300 -0.168 0.000 1.088 8 I CB 1.950 39.676 38.000 -0.456 0.000 1.267 8 I HN 0.329 nan 8.210 nan 0.000 0.430 9 E N 7.070 127.216 120.200 -0.089 0.000 2.220 9 E HA 0.458 4.809 4.350 0.000 0.000 0.256 9 E C -1.292 175.284 176.600 -0.041 0.000 0.881 9 E CA -0.540 55.836 56.400 -0.040 0.000 0.766 9 E CB 1.315 31.015 29.700 0.000 0.000 1.187 9 E HN 0.475 nan 8.360 nan 0.000 0.419 10 I N 5.894 126.446 120.570 -0.030 0.000 2.416 10 I HA 0.237 4.407 4.170 0.000 0.000 0.288 10 I C -0.149 175.984 176.117 0.026 0.000 1.051 10 I CA -0.235 61.056 61.300 -0.015 0.000 1.375 10 I CB 0.656 38.642 38.000 -0.023 0.000 1.407 10 I HN 0.529 nan 8.210 nan 0.000 0.516 11 I N 5.886 126.460 120.570 0.008 0.000 2.439 11 I HA 0.336 4.506 4.170 0.000 0.000 0.283 11 I C 0.570 176.706 176.117 0.031 0.000 1.023 11 I CA -0.454 60.844 61.300 -0.003 0.000 1.100 11 I CB 1.695 39.640 38.000 -0.092 0.000 1.238 11 I HN 0.584 nan 8.210 nan 0.000 0.445 12 G N 4.375 113.207 108.800 0.054 0.000 2.390 12 G HA2 0.553 4.513 3.960 0.000 0.000 0.270 12 G HA3 0.553 4.513 3.960 0.000 0.000 0.270 12 G C -0.145 174.825 174.900 0.116 0.000 1.211 12 G CA -0.318 44.826 45.100 0.073 0.000 0.842 12 G HN 0.750 nan 8.290 nan 0.000 0.519 13 A N 4.576 127.507 122.820 0.185 0.000 3.105 13 A HA 0.601 4.921 4.320 0.000 0.000 0.336 13 A C -2.226 175.600 177.584 0.403 0.000 1.042 13 A CA -1.266 50.989 52.037 0.364 0.000 0.851 13 A CB 1.039 20.213 19.000 0.291 0.000 1.068 13 A HN 0.482 nan 8.150 nan 0.000 0.477 14 P HA 0.218 nan 4.420 nan 0.000 0.256 14 P C -1.043 176.531 177.300 0.455 0.000 1.688 14 P CA 0.404 63.697 63.100 0.321 0.000 1.162 14 P CB -0.450 31.380 31.700 0.216 0.000 1.870 15 F N 2.573 122.603 119.950 0.134 0.000 2.556 15 F HA 0.388 4.915 4.527 0.000 0.000 0.314 15 F C 0.583 176.378 175.800 -0.008 0.000 1.106 15 F CA -0.475 57.518 58.000 -0.012 0.000 0.911 15 F CB 2.297 41.105 39.000 -0.320 0.000 1.190 15 F HN 0.109 nan 8.300 nan 0.000 0.448 16 S N 2.070 117.438 115.700 -0.554 0.000 2.847 16 S HA 0.188 4.658 4.470 0.000 0.000 0.254 16 S C 0.911 175.219 174.600 -0.486 0.000 1.039 16 S CA -0.391 57.598 58.200 -0.353 0.000 1.113 16 S CB 0.111 63.206 63.200 -0.175 0.000 1.092 16 S HN 0.550 nan 8.310 nan 0.000 0.620 17 K N 2.201 121.977 120.400 -1.040 0.000 2.362 17 K HA 0.222 4.542 4.320 0.000 0.000 0.200 17 K C 1.840 178.331 176.600 -0.182 0.000 1.046 17 K CA 1.068 56.995 56.287 -0.601 0.000 0.952 17 K CB -0.864 31.227 32.500 -0.681 0.000 0.753 17 K HN 0.546 nan 8.250 nan 0.000 0.466 18 G N -0.135 108.625 108.800 -0.066 0.000 2.679 18 G HA2 -0.123 3.837 3.960 0.000 0.000 0.212 18 G HA3 -0.123 3.837 3.960 0.000 0.000 0.212 18 G C 0.201 175.122 174.900 0.034 0.000 1.137 18 G CA 0.153 45.307 45.100 0.089 0.000 0.787 18 G HN 0.276 nan 8.290 nan 0.000 0.534 19 Q N -0.663 119.123 119.800 -0.023 0.000 2.359 19 Q HA 0.269 4.609 4.340 0.000 0.000 0.275 19 Q C -1.811 174.172 176.000 -0.029 0.000 1.082 19 Q CA -2.052 53.742 55.803 -0.015 0.000 0.849 19 Q CB 2.474 31.204 28.738 -0.013 0.000 1.377 19 Q HN -0.047 nan 8.270 nan 0.000 0.452 20 P HA -0.061 nan 4.420 nan 0.000 0.220 20 P C -0.205 177.082 177.300 -0.021 0.000 1.152 20 P CA 1.042 64.134 63.100 -0.014 0.000 0.812 20 P CB 0.651 32.348 31.700 -0.006 0.000 0.792 21 R N -0.351 120.136 120.500 -0.021 0.000 2.720 21 R HA 0.629 4.969 4.340 0.000 0.000 0.272 21 R C 0.698 176.979 176.300 -0.032 0.000 0.991 21 R CA -0.697 55.391 56.100 -0.020 0.000 1.010 21 R CB 1.213 31.508 30.300 -0.009 0.000 1.141 21 R HN -0.019 nan 8.270 nan 0.000 0.494 22 G N -1.345 107.438 108.800 -0.029 0.000 2.531 22 G HA2 0.483 4.444 3.960 0.000 0.000 0.313 22 G HA3 0.483 4.444 3.960 0.000 0.000 0.313 22 G C 0.420 175.310 174.900 -0.017 0.000 1.238 22 G CA -0.023 45.056 45.100 -0.036 0.000 0.994 22 G HN 0.682 nan 8.290 nan 0.000 0.493 23 G N -2.068 106.725 108.800 -0.013 0.000 2.541 23 G HA2 -0.230 3.730 3.960 0.000 0.000 0.201 23 G HA3 -0.230 3.730 3.960 0.000 0.000 0.201 23 G C 1.364 176.270 174.900 0.011 0.000 1.026 23 G CA 0.885 45.987 45.100 0.002 0.000 0.687 23 G HN 1.470 nan 8.290 nan 0.000 0.492 24 V N 3.098 123.018 119.914 0.009 0.000 2.913 24 V HA 0.013 4.133 4.120 0.000 0.000 0.260 24 V C 2.639 178.757 176.094 0.040 0.000 1.098 24 V CA 2.701 65.016 62.300 0.025 0.000 1.121 24 V CB -0.086 31.753 31.823 0.028 0.000 0.714 24 V HN 0.687 nan 8.190 nan 0.000 0.487 25 E N 0.155 120.375 120.200 0.033 0.000 2.347 25 E HA -0.231 4.119 4.350 0.000 0.000 0.196 25 E C 1.635 178.278 176.600 0.072 0.000 1.008 25 E CA 0.999 57.441 56.400 0.070 0.000 0.852 25 E CB -0.322 29.414 29.700 0.059 0.000 0.783 25 E HN 0.599 nan 8.360 nan 0.000 0.505 26 K N 0.628 121.057 120.400 0.047 0.000 2.444 26 K HA 0.123 4.443 4.320 0.000 0.000 0.193 26 K C 1.904 178.528 176.600 0.040 0.000 1.024 26 K CA 0.410 56.722 56.287 0.041 0.000 1.077 26 K CB 0.161 32.678 32.500 0.029 0.000 0.833 26 K HN 0.239 nan 8.250 nan 0.000 0.517 27 G N 2.874 111.702 108.800 0.046 0.000 2.459 27 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 27 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 27 G C -1.037 173.886 174.900 0.039 0.000 1.183 27 G CA 0.609 45.733 45.100 0.040 0.000 0.776 27 G HN 0.202 nan 8.290 nan 0.000 0.552 28 P HA -0.070 nan 4.420 nan 0.000 0.215 28 P C 2.254 179.574 177.300 0.033 0.000 1.153 28 P CA 2.084 65.211 63.100 0.045 0.000 0.853 28 P CB -0.152 31.586 31.700 0.065 0.000 0.788 29 A N -0.003 122.837 122.820 0.034 0.000 1.877 29 A HA -0.157 4.163 4.320 0.000 0.000 0.216 29 A C 2.344 179.940 177.584 0.019 0.000 1.186 29 A CA 2.291 54.343 52.037 0.024 0.000 0.620 29 A CB -1.685 17.330 19.000 0.025 0.000 0.822 29 A HN 0.189 nan 8.150 nan 0.000 0.443 30 A N -0.330 122.502 122.820 0.021 0.000 1.908 30 A HA -0.078 4.242 4.320 0.000 0.000 0.218 30 A C 2.190 179.782 177.584 0.013 0.000 1.181 30 A CA 1.597 53.644 52.037 0.017 0.000 0.627 30 A CB -0.637 18.375 19.000 0.019 0.000 0.818 30 A HN 0.486 nan 8.150 nan 0.000 0.445 31 L N -1.235 119.996 121.223 0.014 0.000 2.046 31 L HA -0.175 4.165 4.340 0.000 0.000 0.208 31 L C 2.894 179.768 176.870 0.006 0.000 1.077 31 L CA 1.398 56.242 54.840 0.008 0.000 0.747 31 L CB -0.462 41.601 42.059 0.006 0.000 0.896 31 L HN 0.347 nan 8.230 nan 0.000 0.432 32 R N 0.640 121.145 120.500 0.008 0.000 2.092 32 R HA -0.155 4.185 4.340 0.000 0.000 0.231 32 R C 2.329 178.631 176.300 0.004 0.000 1.119 32 R CA 1.444 57.547 56.100 0.004 0.000 0.970 32 R CB -0.275 30.029 30.300 0.006 0.000 0.864 32 R HN 0.470 nan 8.270 nan 0.000 0.440 33 K N 0.511 120.915 120.400 0.006 0.000 2.152 33 K HA -0.075 4.245 4.320 0.000 0.000 0.206 33 K C 1.738 178.341 176.600 0.005 0.000 1.048 33 K CA 1.738 58.029 56.287 0.006 0.000 0.933 33 K CB -0.197 32.307 32.500 0.008 0.000 0.721 33 K HN 0.048 nan 8.250 nan 0.000 0.447 34 A N 0.952 123.776 122.820 0.005 0.000 2.235 34 A HA 0.260 4.580 4.320 0.000 0.000 0.208 34 A C 1.422 179.008 177.584 0.004 0.000 1.172 34 A CA 0.519 52.560 52.037 0.006 0.000 0.786 34 A CB -0.616 18.388 19.000 0.007 0.000 0.804 34 A HN 0.664 nan 8.150 nan 0.000 0.479 35 G N -1.103 107.698 108.800 0.002 0.000 2.149 35 G HA2 -0.241 3.719 3.960 0.000 0.000 0.235 35 G HA3 -0.241 3.719 3.960 0.000 0.000 0.235 35 G C 0.677 175.575 174.900 -0.003 0.000 1.018 35 G CA 0.528 45.627 45.100 -0.001 0.000 0.728 35 G HN 0.942 nan 8.290 nan 0.000 0.508 36 L N 0.366 121.586 121.223 -0.004 0.000 1.990 36 L HA -0.043 4.297 4.340 0.000 0.000 0.213 36 L C 2.800 179.660 176.870 -0.017 0.000 1.072 36 L CA 3.003 57.838 54.840 -0.008 0.000 0.755 36 L CB -0.891 41.163 42.059 -0.008 0.000 0.889 36 L HN 0.344 nan 8.230 nan 0.000 0.432 37 V N -0.104 119.799 119.914 -0.019 0.000 2.255 37 V HA -0.311 3.809 4.120 0.000 0.000 0.247 37 V C 2.637 178.715 176.094 -0.026 0.000 1.051 37 V CA 2.063 64.346 62.300 -0.029 0.000 1.018 37 V CB -0.833 30.977 31.823 -0.023 0.000 0.641 37 V HN 0.454 nan 8.190 nan 0.000 0.445 38 E N 0.226 120.417 120.200 -0.016 0.000 2.085 38 E HA -0.195 4.155 4.350 0.000 0.000 0.194 38 E C 2.212 178.807 176.600 -0.008 0.000 0.994 38 E CA 1.270 57.663 56.400 -0.011 0.000 0.801 38 E CB -0.328 29.368 29.700 -0.006 0.000 0.743 38 E HN 0.562 nan 8.360 nan 0.000 0.453 39 K N 0.073 120.469 120.400 -0.007 0.000 2.097 39 K HA -0.039 4.281 4.320 0.000 0.000 0.205 39 K C 2.121 178.719 176.600 -0.004 0.000 1.050 39 K CA 0.785 57.071 56.287 -0.002 0.000 0.938 39 K CB -0.160 32.341 32.500 0.001 0.000 0.718 39 K HN 0.105 nan 8.250 nan 0.000 0.442 40 L N 1.129 122.341 121.223 -0.019 0.000 2.131 40 L HA -0.178 4.162 4.340 0.000 0.000 0.210 40 L C 1.985 178.838 176.870 -0.028 0.000 1.092 40 L CA 1.244 56.060 54.840 -0.039 0.000 0.759 40 L CB -0.174 41.822 42.059 -0.105 0.000 0.903 40 L HN 0.126 nan 8.230 nan 0.000 0.435 41 K N -0.136 120.251 120.400 -0.022 0.000 2.442 41 K HA -0.133 4.187 4.320 0.000 0.000 0.198 41 K C 1.485 178.090 176.600 0.008 0.000 1.042 41 K CA 0.747 57.029 56.287 -0.009 0.000 0.958 41 K CB 0.046 32.539 32.500 -0.012 0.000 0.766 41 K HN 0.417 nan 8.250 nan 0.000 0.474 42 E N 0.540 120.748 120.200 0.012 0.000 2.478 42 E HA -0.048 4.303 4.350 0.000 0.000 0.194 42 E C 0.802 177.421 176.600 0.031 0.000 1.045 42 E CA 0.374 56.786 56.400 0.020 0.000 0.868 42 E CB 0.277 29.988 29.700 0.018 0.000 0.885 42 E HN 0.335 nan 8.360 nan 0.000 0.505 43 T N -0.761 113.823 114.554 0.048 0.000 2.793 43 T HA 0.025 4.375 4.350 0.000 0.000 0.299 43 T C 1.176 175.927 174.700 0.085 0.000 1.038 43 T CA -0.468 61.684 62.100 0.087 0.000 0.948 43 T CB 0.825 69.796 68.868 0.172 0.000 1.231 43 T HN 0.123 nan 8.240 nan 0.000 0.538 44 E N -1.091 119.167 120.200 0.096 0.000 2.511 44 E HA 0.036 4.387 4.350 0.000 0.000 0.196 44 E C -0.560 175.976 176.600 -0.107 0.000 1.066 44 E CA 0.037 56.420 56.400 -0.028 0.000 0.871 44 E CB -0.317 29.325 29.700 -0.096 0.000 0.863 44 E HN 0.644 nan 8.360 nan 0.000 0.520 45 Y N 1.315 121.614 120.300 -0.001 0.000 2.376 45 Y HA 0.223 4.773 4.550 0.000 0.000 0.325 45 Y C 0.603 176.464 175.900 -0.065 0.000 1.199 45 Y CA -1.273 56.806 58.100 -0.035 0.000 1.206 45 Y CB 0.761 39.162 38.460 -0.098 0.000 1.229 45 Y HN -0.073 nan 8.280 nan 0.000 0.480 46 N N 1.426 120.183 118.700 0.096 0.000 2.444 46 N HA 0.272 5.012 4.740 0.000 0.000 0.271 46 N C -1.593 173.920 175.510 0.006 0.000 1.069 46 N CA 0.052 53.121 53.050 0.031 0.000 0.965 46 N CB 0.927 39.425 38.487 0.018 0.000 1.092 46 N HN 0.381 nan 8.380 nan 0.000 0.476 47 V N 4.093 123.992 119.914 -0.025 0.000 2.513 47 V HA 0.494 4.614 4.120 0.000 0.000 0.299 47 V C 0.323 176.390 176.094 -0.044 0.000 1.035 47 V CA -0.810 61.452 62.300 -0.064 0.000 0.889 47 V CB 1.698 33.468 31.823 -0.088 0.000 0.988 47 V HN 0.594 nan 8.190 nan 0.000 0.440 48 R N 2.323 122.796 120.500 -0.046 0.000 2.621 48 R HA 0.442 4.783 4.340 0.000 0.000 0.292 48 R C -1.637 174.653 176.300 -0.017 0.000 0.969 48 R CA -0.607 55.479 56.100 -0.024 0.000 0.887 48 R CB 1.795 32.090 30.300 -0.008 0.000 1.180 48 R HN 0.755 nan 8.270 nan 0.000 0.450 49 D N 2.056 122.449 120.400 -0.011 0.000 2.392 49 D HA 0.069 4.709 4.640 0.000 0.000 0.228 49 D C 0.405 176.719 176.300 0.023 0.000 1.074 49 D CA -0.133 53.870 54.000 0.004 0.000 0.838 49 D CB 0.962 41.755 40.800 -0.011 0.000 1.067 49 D HN 0.651 nan 8.370 nan 0.000 0.511 50 H N 3.635 122.684 119.070 -0.035 0.000 2.529 50 H HA 0.107 4.663 4.556 0.000 0.000 0.277 50 H C 0.864 176.168 175.328 -0.040 0.000 0.999 50 H CA 1.432 57.459 56.048 -0.036 0.000 1.256 50 H CB 0.384 30.126 29.762 -0.033 0.000 1.402 50 H HN 0.697 nan 8.280 nan 0.000 0.566 51 G N 0.787 109.627 108.800 0.067 0.000 2.660 51 G HA2 -0.204 3.756 3.960 0.000 0.000 0.247 51 G HA3 -0.204 3.756 3.960 0.000 0.000 0.247 51 G C -1.401 173.544 174.900 0.076 0.000 1.328 51 G CA -0.141 44.974 45.100 0.025 0.000 0.884 51 G HN 0.373 nan 8.290 nan 0.000 0.531 52 D N 0.575 120.991 120.400 0.026 0.000 2.193 52 D HA 0.532 5.173 4.640 0.000 0.000 0.244 52 D C 0.954 177.213 176.300 -0.068 0.000 1.064 52 D CA -0.317 53.687 54.000 0.007 0.000 0.845 52 D CB 1.402 42.207 40.800 0.007 0.000 1.148 52 D HN 0.515 nan 8.370 nan 0.000 0.464 53 L N 1.135 122.260 121.223 -0.164 0.000 2.461 53 L HA 0.291 4.631 4.340 0.000 0.000 0.272 53 L C 0.705 177.191 176.870 -0.640 0.000 1.197 53 L CA -0.353 54.233 54.840 -0.424 0.000 0.836 53 L CB 0.459 42.119 42.059 -0.665 0.000 1.105 53 L HN 0.340 nan 8.230 nan 0.000 0.477 54 A N 3.791 126.294 122.820 -0.528 0.000 2.249 54 A HA 0.640 4.960 4.320 0.000 0.000 0.314 54 A C -0.886 176.436 177.584 -0.436 0.000 1.290 54 A CA -0.386 51.432 52.037 -0.365 0.000 0.893 54 A CB 0.041 18.943 19.000 -0.164 0.000 1.165 54 A HN 0.437 nan 8.150 nan 0.000 0.530 55 F N 2.115 122.095 119.950 0.050 0.000 2.420 55 F HA 0.434 4.961 4.527 0.000 0.000 0.342 55 F C 0.591 176.429 175.800 0.063 0.000 1.113 55 F CA -0.871 57.157 58.000 0.048 0.000 1.059 55 F CB 1.937 41.011 39.000 0.125 0.000 1.128 55 F HN 0.429 nan 8.300 nan 0.000 0.475 56 V N 0.001 120.046 119.914 0.218 0.000 2.368 56 V HA 0.370 4.490 4.120 0.000 0.000 0.266 56 V C -0.384 175.798 176.094 0.147 0.000 1.045 56 V CA -0.837 61.544 62.300 0.134 0.000 0.899 56 V CB 0.445 32.310 31.823 0.069 0.000 1.006 56 V HN 0.573 nan 8.190 nan 0.000 0.470 57 D N 4.193 124.677 120.400 0.139 0.000 2.401 57 D HA 0.266 4.906 4.640 0.000 0.000 0.254 57 D C 0.112 176.464 176.300 0.086 0.000 1.192 57 D CA 0.280 54.355 54.000 0.124 0.000 0.885 57 D CB 1.385 42.243 40.800 0.098 0.000 1.147 57 D HN 0.584 nan 8.370 nan 0.000 0.478 58 V N 6.610 126.574 119.914 0.084 0.000 2.446 58 V HA 0.151 4.271 4.120 0.000 0.000 0.276 58 V C -1.558 174.570 176.094 0.058 0.000 1.030 58 V CA -1.242 61.094 62.300 0.061 0.000 1.033 58 V CB 0.312 32.169 31.823 0.057 0.000 0.993 58 V HN 0.542 nan 8.190 nan 0.000 0.477 59 P HA 0.018 nan 4.420 nan 0.000 0.268 59 P C 0.248 177.575 177.300 0.046 0.000 1.205 59 P CA 0.013 63.139 63.100 0.043 0.000 0.771 59 P CB 0.207 31.929 31.700 0.036 0.000 0.858 60 N N 0.844 119.570 118.700 0.044 0.000 2.705 60 N HA -0.226 4.514 4.740 0.000 0.000 0.255 60 N C -0.488 175.057 175.510 0.059 0.000 1.008 60 N CA 0.626 53.704 53.050 0.047 0.000 0.742 60 N CB -1.567 36.946 38.487 0.043 0.000 0.906 60 N HN 0.383 nan 8.380 nan 0.000 0.541 61 D N 0.313 120.752 120.400 0.064 0.000 2.608 61 D HA 0.113 4.753 4.640 0.000 0.000 0.224 61 D C -0.135 176.218 176.300 0.090 0.000 1.123 61 D CA 0.134 54.182 54.000 0.081 0.000 1.030 61 D CB -0.505 40.345 40.800 0.084 0.000 1.093 61 D HN 0.466 nan 8.370 nan 0.000 0.497 62 S N 1.872 117.627 115.700 0.091 0.000 2.579 62 S HA 0.346 4.816 4.470 0.000 0.000 0.275 62 S C -2.328 172.348 174.600 0.128 0.000 1.345 62 S CA -1.243 57.013 58.200 0.094 0.000 1.031 62 S CB 0.820 64.070 63.200 0.085 0.000 0.892 62 S HN 0.169 nan 8.310 nan 0.000 0.529 63 P HA 0.148 nan 4.420 nan 0.000 0.267 63 P C -0.886 176.521 177.300 0.178 0.000 1.205 63 P CA -0.147 63.033 63.100 0.132 0.000 0.765 63 P CB 0.044 31.788 31.700 0.074 0.000 0.828 64 F N 4.974 124.974 119.950 0.083 0.000 2.377 64 F HA 0.176 4.703 4.527 0.000 0.000 0.360 64 F C 1.175 177.015 175.800 0.067 0.000 1.147 64 F CA 0.286 58.337 58.000 0.086 0.000 1.170 64 F CB -0.462 38.610 39.000 0.121 0.000 1.339 64 F HN 0.529 nan 8.300 nan 0.000 0.552 65 Q N 2.846 122.423 119.800 -0.371 0.000 1.748 65 Q HA -0.386 3.954 4.340 0.000 0.000 0.350 65 Q C 1.143 177.070 176.000 -0.122 0.000 0.773 65 Q CA 2.015 57.625 55.803 -0.322 0.000 0.909 65 Q CB -1.409 27.035 28.738 -0.491 0.000 3.006 65 Q HN 0.770 nan 8.270 nan 0.000 0.690 66 I N 0.960 121.478 120.570 -0.087 0.000 3.030 66 I HA 0.039 4.210 4.170 0.000 0.000 0.270 66 I C 0.396 176.531 176.117 0.029 0.000 1.211 66 I CA 0.239 61.525 61.300 -0.023 0.000 1.479 66 I CB 0.643 38.627 38.000 -0.027 0.000 1.105 66 I HN 0.194 nan 8.210 nan 0.000 0.447 67 V N 3.339 123.299 119.914 0.077 0.000 2.599 67 V HA -0.040 4.080 4.120 0.000 0.000 0.300 67 V C 0.145 176.328 176.094 0.148 0.000 1.034 67 V CA 0.316 62.700 62.300 0.141 0.000 1.115 67 V CB 0.134 32.111 31.823 0.257 0.000 0.934 67 V HN 0.215 nan 8.190 nan 0.000 0.485 68 K N 4.044 124.516 120.400 0.119 0.000 2.123 68 K HA 0.391 4.711 4.320 0.000 0.000 0.259 68 K C 0.472 177.152 176.600 0.133 0.000 0.960 68 K CA -0.760 55.591 56.287 0.107 0.000 0.872 68 K CB 0.585 33.124 32.500 0.065 0.000 1.079 68 K HN 0.680 nan 8.250 nan 0.000 0.440 69 N N 1.199 119.973 118.700 0.124 0.000 2.708 69 N HA -0.154 4.586 4.740 0.000 0.000 0.251 69 N C -1.847 173.781 175.510 0.197 0.000 1.017 69 N CA 0.521 53.652 53.050 0.135 0.000 0.742 69 N CB -1.074 37.470 38.487 0.096 0.000 0.943 69 N HN 0.571 nan 8.380 nan 0.000 0.539 70 P HA -0.198 nan 4.420 nan 0.000 0.215 70 P C 1.299 178.742 177.300 0.239 0.000 1.157 70 P CA 1.429 64.744 63.100 0.358 0.000 0.868 70 P CB 0.109 32.024 31.700 0.359 0.000 0.788 71 R N -0.160 120.422 120.500 0.136 0.000 2.092 71 R HA -0.001 4.339 4.340 0.000 0.000 0.231 71 R C 2.729 179.032 176.300 0.005 0.000 1.119 71 R CA 1.475 57.599 56.100 0.039 0.000 0.970 71 R CB -0.802 29.533 30.300 0.058 0.000 0.864 71 R HN 0.210 nan 8.270 nan 0.000 0.440 72 S N 0.474 116.224 115.700 0.084 0.000 2.368 72 S HA -0.084 4.386 4.470 0.000 0.000 0.224 72 S C 2.145 176.824 174.600 0.132 0.000 1.029 72 S CA 1.173 59.455 58.200 0.137 0.000 0.988 72 S CB -0.107 63.220 63.200 0.211 0.000 0.838 72 S HN 0.058 nan 8.310 nan 0.000 0.462 73 V N 1.713 121.742 119.914 0.192 0.000 2.358 73 V HA -0.109 4.011 4.120 0.000 0.000 0.246 73 V C 2.640 178.566 176.094 -0.280 0.000 1.047 73 V CA 1.909 64.281 62.300 0.119 0.000 1.035 73 V CB -1.489 30.539 31.823 0.341 0.000 0.658 73 V HN 0.581 nan 8.190 nan 0.000 0.452 74 G N -0.075 108.357 108.800 -0.612 0.000 2.422 74 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 74 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 74 G C 1.601 176.289 174.900 -0.354 0.000 1.146 74 G CA 1.208 45.660 45.100 -1.080 0.000 0.769 74 G HN 0.470 nan 8.290 nan 0.000 0.547 75 K N 1.213 121.439 120.400 -0.289 0.000 2.057 75 K HA 0.214 4.534 4.320 0.000 0.000 0.206 75 K C 2.664 179.091 176.600 -0.288 0.000 1.050 75 K CA 1.489 57.631 56.287 -0.242 0.000 0.935 75 K CB -0.727 31.699 32.500 -0.124 0.000 0.715 75 K HN 0.145 nan 8.250 nan 0.000 0.439 76 A N 1.117 123.691 122.820 -0.409 0.000 1.902 76 A HA -0.171 4.150 4.320 0.000 0.000 0.217 76 A C 1.971 179.282 177.584 -0.456 0.000 1.181 76 A CA 1.855 53.509 52.037 -0.638 0.000 0.623 76 A CB -0.687 17.167 19.000 -1.909 0.000 0.818 76 A HN 0.440 nan 8.150 nan 0.000 0.443 77 N N -0.650 117.811 118.700 -0.398 0.000 2.270 77 N HA -0.137 4.603 4.740 0.000 0.000 0.181 77 N C 1.769 177.069 175.510 -0.350 0.000 1.016 77 N CA 1.335 54.297 53.050 -0.146 0.000 0.870 77 N CB -0.172 38.416 38.487 0.169 0.000 0.979 77 N HN 0.794 nan 8.380 nan 0.000 0.431 78 E N 1.224 120.945 120.200 -0.799 0.000 2.072 78 E HA -0.196 4.154 4.350 0.000 0.000 0.191 78 E C 1.955 178.132 176.600 -0.704 0.000 0.985 78 E CA 0.860 56.331 56.400 -1.548 0.000 0.801 78 E CB 0.057 28.777 29.700 -1.632 0.000 0.750 78 E HN 0.314 nan 8.360 nan 0.000 0.452 79 Q N 0.194 119.761 119.800 -0.388 0.000 2.079 79 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 79 Q C 2.338 178.265 176.000 -0.122 0.000 0.974 79 Q CA 1.315 57.005 55.803 -0.189 0.000 0.840 79 Q CB -0.103 28.605 28.738 -0.051 0.000 0.898 79 Q HN 0.358 nan 8.270 nan 0.000 0.430 80 L N 0.780 121.969 121.223 -0.057 0.000 2.046 80 L HA -0.079 4.261 4.340 0.000 0.000 0.208 80 L C 2.253 179.098 176.870 -0.042 0.000 1.077 80 L CA 2.238 57.073 54.840 -0.008 0.000 0.747 80 L CB -0.962 41.132 42.059 0.057 0.000 0.896 80 L HN 0.260 nan 8.230 nan 0.000 0.432 81 A N -0.409 122.367 122.820 -0.073 0.000 1.908 81 A HA -0.164 4.156 4.320 0.000 0.000 0.218 81 A C 2.463 180.025 177.584 -0.036 0.000 1.181 81 A CA 2.049 54.081 52.037 -0.009 0.000 0.627 81 A CB -1.214 17.794 19.000 0.015 0.000 0.818 81 A HN 0.604 nan 8.150 nan 0.000 0.445 82 A N -0.618 122.136 122.820 -0.110 0.000 1.877 82 A HA -0.003 4.317 4.320 0.000 0.000 0.216 82 A C 2.243 179.792 177.584 -0.058 0.000 1.186 82 A CA 1.828 53.816 52.037 -0.081 0.000 0.620 82 A CB -0.991 17.941 19.000 -0.113 0.000 0.822 82 A HN 0.420 nan 8.150 nan 0.000 0.443 83 V N -0.352 119.511 119.914 -0.085 0.000 2.295 83 V HA -0.232 3.888 4.120 0.000 0.000 0.246 83 V C 2.572 178.605 176.094 -0.102 0.000 1.049 83 V CA 2.016 64.242 62.300 -0.124 0.000 1.024 83 V CB -0.833 30.842 31.823 -0.247 0.000 0.648 83 V HN 0.368 nan 8.190 nan 0.000 0.447 84 V N 0.295 120.172 119.914 -0.061 0.000 2.295 84 V HA -0.243 3.877 4.120 0.000 0.000 0.246 84 V C 2.740 178.845 176.094 0.017 0.000 1.049 84 V CA 1.938 64.228 62.300 -0.016 0.000 1.024 84 V CB -1.182 30.665 31.823 0.041 0.000 0.648 84 V HN 0.554 nan 8.190 nan 0.000 0.447 85 A N -0.043 122.796 122.820 0.033 0.000 1.917 85 A HA -0.304 4.016 4.320 0.000 0.000 0.219 85 A C 2.193 179.793 177.584 0.026 0.000 1.182 85 A CA 2.316 54.381 52.037 0.047 0.000 0.633 85 A CB -0.547 18.478 19.000 0.042 0.000 0.819 85 A HN 0.560 nan 8.150 nan 0.000 0.448 86 E N -0.023 120.182 120.200 0.009 0.000 2.051 86 E HA -0.150 4.200 4.350 0.000 0.000 0.192 86 E C 2.243 178.853 176.600 0.018 0.000 0.991 86 E CA 2.357 58.764 56.400 0.011 0.000 0.799 86 E CB -0.633 29.073 29.700 0.009 0.000 0.748 86 E HN 0.701 nan 8.360 nan 0.000 0.449 87 T N -1.364 113.196 114.554 0.010 0.000 2.788 87 T HA -0.161 4.189 4.350 0.000 0.000 0.268 87 T C 1.800 176.520 174.700 0.033 0.000 1.044 87 T CA 1.119 63.230 62.100 0.018 0.000 1.139 87 T CB -0.281 68.584 68.868 -0.005 0.000 0.867 87 T HN 0.042 nan 8.240 nan 0.000 0.454 88 Q N 1.191 121.015 119.800 0.041 0.000 2.084 88 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 88 Q C 2.343 178.388 176.000 0.075 0.000 0.978 88 Q CA 1.494 57.350 55.803 0.089 0.000 0.844 88 Q CB -0.410 28.406 28.738 0.130 0.000 0.898 88 Q HN 0.671 nan 8.270 nan 0.000 0.426 89 K N 0.964 121.385 120.400 0.034 0.000 2.103 89 K HA -0.127 4.193 4.320 0.000 0.000 0.207 89 K C 1.112 177.729 176.600 0.029 0.000 1.048 89 K CA 1.362 57.657 56.287 0.014 0.000 0.930 89 K CB -0.071 32.434 32.500 0.008 0.000 0.716 89 K HN 0.254 nan 8.250 nan 0.000 0.444 90 N N -0.446 118.276 118.700 0.037 0.000 2.515 90 N HA 0.014 4.754 4.740 0.000 0.000 0.191 90 N C 0.207 175.748 175.510 0.052 0.000 1.182 90 N CA 0.277 53.350 53.050 0.038 0.000 0.879 90 N CB 0.390 38.897 38.487 0.033 0.000 0.984 90 N HN 0.404 nan 8.380 nan 0.000 0.453 91 G N 1.639 110.485 108.800 0.076 0.000 2.198 91 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 91 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 91 G C 0.180 175.137 174.900 0.094 0.000 1.042 91 G CA 0.716 45.877 45.100 0.102 0.000 0.791 91 G HN 0.434 nan 8.290 nan 0.000 0.502 92 T N -1.904 112.698 114.554 0.081 0.000 2.918 92 T HA 0.742 5.092 4.350 0.000 0.000 0.286 92 T C 0.350 175.082 174.700 0.052 0.000 1.026 92 T CA -1.070 61.068 62.100 0.063 0.000 1.031 92 T CB 2.065 70.956 68.868 0.037 0.000 1.046 92 T HN 0.494 nan 8.240 nan 0.000 0.479 93 I N 3.486 124.084 120.570 0.046 0.000 2.396 93 I HA 0.227 4.397 4.170 0.000 0.000 0.289 93 I C 0.957 177.066 176.117 -0.014 0.000 1.056 93 I CA -0.483 60.836 61.300 0.031 0.000 1.365 93 I CB 1.069 39.133 38.000 0.107 0.000 1.407 93 I HN 0.848 nan 8.210 nan 0.000 0.509 94 S N 6.112 121.782 115.700 -0.049 0.000 2.537 94 S HA 0.550 5.020 4.470 0.000 0.000 0.275 94 S C -0.437 174.153 174.600 -0.016 0.000 1.272 94 S CA -0.733 57.439 58.200 -0.046 0.000 1.050 94 S CB 1.650 64.812 63.200 -0.064 0.000 0.961 94 S HN 0.340 nan 8.310 nan 0.000 0.496 95 V N 3.927 123.838 119.914 -0.006 0.000 2.357 95 V HA 0.304 4.424 4.120 0.000 0.000 0.281 95 V C -0.442 175.662 176.094 0.016 0.000 1.015 95 V CA -0.740 61.574 62.300 0.023 0.000 0.827 95 V CB 1.367 33.210 31.823 0.033 0.000 1.018 95 V HN 0.859 nan 8.190 nan 0.000 0.432 96 V N 6.613 126.544 119.914 0.029 0.000 2.432 96 V HA 0.395 4.515 4.120 0.000 0.000 0.275 96 V C 0.073 176.192 176.094 0.042 0.000 1.043 96 V CA -0.329 61.998 62.300 0.045 0.000 0.925 96 V CB 1.494 33.365 31.823 0.080 0.000 0.985 96 V HN 0.614 nan 8.190 nan 0.000 0.466 97 L N 5.390 126.641 121.223 0.047 0.000 2.265 97 L HA 0.602 4.942 4.340 0.000 0.000 0.289 97 L C 0.940 177.851 176.870 0.068 0.000 1.033 97 L CA -0.162 54.703 54.840 0.042 0.000 0.814 97 L CB 1.067 43.147 42.059 0.036 0.000 1.203 97 L HN 0.741 nan 8.230 nan 0.000 0.423 98 G N 1.430 110.261 108.800 0.053 0.000 2.547 98 G HA2 0.618 4.578 3.960 0.000 0.000 0.291 98 G HA3 0.618 4.578 3.960 0.000 0.000 0.291 98 G C 0.075 175.021 174.900 0.077 0.000 1.211 98 G CA 0.040 45.187 45.100 0.077 0.000 0.950 98 G HN 0.919 nan 8.290 nan 0.000 0.504 99 G N -0.412 108.446 108.800 0.096 0.000 2.721 99 G HA2 0.243 4.203 3.960 0.000 0.000 0.686 99 G HA3 0.243 4.203 3.960 0.000 0.000 0.686 99 G C -0.357 174.608 174.900 0.109 0.000 1.236 99 G CA 0.146 45.326 45.100 0.134 0.000 0.786 99 G HN 1.301 nan 8.290 nan 0.000 0.616 100 D N -0.885 119.597 120.400 0.138 0.000 2.354 100 D HA 0.378 5.018 4.640 0.000 0.000 0.247 100 D C 1.126 177.553 176.300 0.212 0.000 1.138 100 D CA -0.322 53.763 54.000 0.142 0.000 0.958 100 D CB 0.617 41.489 40.800 0.121 0.000 1.144 100 D HN 0.613 nan 8.370 nan 0.000 0.458 101 H N -0.783 118.366 119.070 0.131 0.000 2.560 101 H HA -0.106 4.450 4.556 -0.000 0.000 0.283 101 H C 1.621 177.070 175.328 0.203 0.000 1.028 101 H CA 0.628 56.769 56.048 0.155 0.000 1.221 101 H CB 0.374 30.253 29.762 0.196 0.000 1.363 101 H HN 0.514 nan 8.280 nan 0.000 0.594 102 S N -0.248 115.631 115.700 0.299 0.000 2.447 102 S HA -0.138 4.332 4.470 0.000 0.000 0.233 102 S C 1.874 176.596 174.600 0.203 0.000 1.006 102 S CA 0.587 58.920 58.200 0.221 0.000 0.957 102 S CB -0.069 63.254 63.200 0.204 0.000 0.773 102 S HN 0.307 nan 8.310 nan 0.000 0.507 103 M N 1.546 121.271 119.600 0.207 0.000 2.632 103 M HA 0.255 4.735 4.480 0.000 0.000 0.256 103 M C 2.240 178.660 176.300 0.200 0.000 1.080 103 M CA 0.571 55.952 55.300 0.136 0.000 1.084 103 M CB -1.836 30.829 32.600 0.107 0.000 1.439 103 M HN 0.575 nan 8.290 nan 0.000 0.509 104 A N 0.334 123.325 122.820 0.285 0.000 2.067 104 A HA -0.065 4.255 4.320 0.000 0.000 0.219 104 A C 2.228 179.966 177.584 0.257 0.000 1.158 104 A CA 0.827 53.048 52.037 0.308 0.000 0.661 104 A CB -0.610 18.626 19.000 0.393 0.000 0.801 104 A HN 0.448 nan 8.150 nan 0.000 0.452 105 I N -0.359 120.352 120.570 0.235 0.000 2.127 105 I HA -0.231 3.939 4.170 0.000 0.000 0.241 105 I C 2.716 179.002 176.117 0.282 0.000 1.075 105 I CA 1.396 62.829 61.300 0.221 0.000 1.334 105 I CB -0.662 37.453 38.000 0.192 0.000 1.040 105 I HN 0.392 nan 8.210 nan 0.000 0.405 106 G N -0.598 108.376 108.800 0.291 0.000 2.394 106 G HA2 -0.251 3.709 3.960 0.000 0.000 0.215 106 G HA3 -0.251 3.709 3.960 0.000 0.000 0.215 106 G C 1.760 176.786 174.900 0.209 0.000 1.165 106 G CA 0.924 46.198 45.100 0.290 0.000 0.784 106 G HN 0.374 nan 8.290 nan 0.000 0.535 107 S N 0.323 116.136 115.700 0.190 0.000 2.351 107 S HA -0.087 4.383 4.470 0.000 0.000 0.220 107 S C 2.417 177.132 174.600 0.191 0.000 1.035 107 S CA 1.298 59.621 58.200 0.206 0.000 1.031 107 S CB -0.318 63.041 63.200 0.266 0.000 0.928 107 S HN 0.338 nan 8.310 nan 0.000 0.433 108 I N 0.914 121.525 120.570 0.069 0.000 2.315 108 I HA -0.116 4.054 4.170 0.000 0.000 0.248 108 I C 2.641 178.810 176.117 0.086 0.000 1.117 108 I CA 0.985 62.231 61.300 -0.091 0.000 1.404 108 I CB -0.471 37.435 38.000 -0.156 0.000 1.071 108 I HN 0.289 nan 8.210 nan 0.000 0.419 109 S N 0.829 116.624 115.700 0.160 0.000 2.359 109 S HA -0.150 4.320 4.470 0.000 0.000 0.224 109 S C 2.123 176.849 174.600 0.211 0.000 1.035 109 S CA 1.591 59.914 58.200 0.205 0.000 1.018 109 S CB -0.723 62.683 63.200 0.345 0.000 0.876 109 S HN 0.642 nan 8.310 nan 0.000 0.448 110 G N -0.045 108.882 108.800 0.212 0.000 2.408 110 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 110 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 110 G C 1.136 176.163 174.900 0.213 0.000 1.150 110 G CA 0.926 46.129 45.100 0.172 0.000 0.776 110 G HN 0.668 nan 8.290 nan 0.000 0.542 111 H N 0.426 119.572 119.070 0.127 0.000 2.357 111 H HA 0.072 4.628 4.556 -0.000 0.000 0.301 111 H C 2.762 178.184 175.328 0.155 0.000 1.082 111 H CA 0.811 56.962 56.048 0.171 0.000 1.342 111 H CB 0.136 30.030 29.762 0.220 0.000 1.389 111 H HN 0.348 nan 8.280 nan 0.000 0.511 112 A N 0.889 123.811 122.820 0.170 0.000 2.067 112 A HA -0.111 4.209 4.320 0.000 0.000 0.219 112 A C 2.301 179.930 177.584 0.075 0.000 1.158 112 A CA 0.856 52.933 52.037 0.066 0.000 0.661 112 A CB -0.339 18.685 19.000 0.039 0.000 0.801 112 A HN 0.437 nan 8.150 nan 0.000 0.452 113 R N -0.987 119.572 120.500 0.098 0.000 2.148 113 R HA -0.030 4.310 4.340 0.000 0.000 0.227 113 R C 1.511 177.819 176.300 0.015 0.000 1.103 113 R CA 1.386 57.524 56.100 0.063 0.000 0.983 113 R CB -0.119 30.227 30.300 0.077 0.000 0.874 113 R HN 0.433 nan 8.270 nan 0.000 0.451 114 V N -1.359 118.553 119.914 -0.003 0.000 3.085 114 V HA -0.004 4.116 4.120 0.000 0.000 0.245 114 V C 0.007 175.874 176.094 -0.378 0.000 1.114 114 V CA 0.781 62.973 62.300 -0.180 0.000 1.108 114 V CB 0.065 31.765 31.823 -0.205 0.000 0.798 114 V HN 0.244 nan 8.190 nan 0.000 0.471 115 H N 0.969 120.095 119.070 0.094 0.000 2.423 115 H HA 0.268 4.824 4.556 0.000 0.000 0.237 115 H C -1.874 173.440 175.328 -0.024 0.000 1.391 115 H CA -1.540 54.530 56.048 0.036 0.000 1.453 115 H CB 0.969 30.755 29.762 0.040 0.000 1.484 115 H HN 0.151 nan 8.280 nan 0.000 0.505 116 P HA -0.165 nan 4.420 nan 0.000 0.225 116 P C 0.521 177.834 177.300 0.022 0.000 1.148 116 P CA 1.090 64.207 63.100 0.029 0.000 0.779 116 P CB 0.475 32.187 31.700 0.020 0.000 0.780 117 D N -0.282 120.141 120.400 0.038 0.000 2.342 117 D HA 0.034 4.674 4.640 0.000 0.000 0.221 117 D C 0.895 177.198 176.300 0.006 0.000 1.101 117 D CA -0.376 53.636 54.000 0.021 0.000 0.837 117 D CB -0.890 39.926 40.800 0.028 0.000 0.938 117 D HN 0.126 nan 8.370 nan 0.000 0.508 118 L N 0.595 121.810 121.223 -0.014 0.000 2.473 118 L HA 0.329 4.669 4.340 0.000 0.000 0.268 118 L C 0.306 177.166 176.870 -0.017 0.000 1.215 118 L CA -1.491 53.316 54.840 -0.055 0.000 0.823 118 L CB 0.124 42.054 42.059 -0.214 0.000 1.099 118 L HN 0.196 nan 8.230 nan 0.000 0.483 119 C N 0.117 119.429 119.300 0.021 0.000 2.595 119 C HA 0.953 5.413 4.460 0.000 0.000 0.338 119 C C -0.055 175.006 174.990 0.119 0.000 1.219 119 C CA -0.919 58.137 59.018 0.063 0.000 1.811 119 C CB 1.124 28.912 27.740 0.080 0.000 2.313 119 C HN 0.799 nan 8.230 nan 0.000 0.499 120 V N 2.063 122.059 119.914 0.136 0.000 2.540 120 V HA 0.503 4.623 4.120 0.000 0.000 0.302 120 V C -0.314 175.897 176.094 0.195 0.000 1.035 120 V CA -0.281 62.143 62.300 0.207 0.000 0.873 120 V CB 1.540 33.486 31.823 0.205 0.000 0.992 120 V HN 0.831 nan 8.190 nan 0.000 0.428 121 I N 4.335 125.038 120.570 0.222 0.000 2.354 121 I HA 0.320 4.490 4.170 0.000 0.000 0.286 121 I C -0.862 175.384 176.117 0.215 0.000 1.007 121 I CA -0.230 61.177 61.300 0.179 0.000 1.167 121 I CB 1.280 39.363 38.000 0.138 0.000 1.320 121 I HN 0.636 nan 8.210 nan 0.000 0.458 122 W N 8.228 129.520 121.300 -0.013 0.000 2.278 122 W HA 0.474 5.134 4.660 -0.000 0.000 0.317 122 W C -1.420 175.127 176.519 0.046 0.000 1.030 122 W CA -0.552 56.812 57.345 0.033 0.000 1.334 122 W CB 1.512 30.933 29.460 -0.065 0.000 1.215 122 W HN 0.086 nan 8.180 nan 0.000 0.405 123 V N 7.029 126.884 119.914 -0.099 0.000 2.364 123 V HA 0.300 4.420 4.120 0.000 0.000 0.272 123 V C -0.077 175.921 176.094 -0.160 0.000 1.036 123 V CA 0.156 62.282 62.300 -0.289 0.000 0.880 123 V CB 1.060 32.256 31.823 -1.046 0.000 0.991 123 V HN 0.457 nan 8.190 nan 0.000 0.460 124 D N 3.144 123.605 120.400 0.101 0.000 2.683 124 D HA 0.411 5.051 4.640 0.000 0.000 0.246 124 D C 0.340 176.710 176.300 0.118 0.000 1.238 124 D CA -0.007 54.121 54.000 0.212 0.000 0.759 124 D CB 2.439 43.580 40.800 0.567 0.000 1.349 124 D HN 0.406 nan 8.370 nan 0.000 0.426 125 A N 1.295 124.105 122.820 -0.017 0.000 2.169 125 A HA 0.131 4.451 4.320 0.000 0.000 0.212 125 A C 0.219 177.537 177.584 -0.444 0.000 1.153 125 A CA 1.012 52.888 52.037 -0.269 0.000 0.756 125 A CB -0.309 18.435 19.000 -0.427 0.000 0.813 125 A HN 0.525 nan 8.150 nan 0.000 0.471 126 H N -2.601 116.542 119.070 0.121 0.000 2.731 126 H HA 0.421 4.977 4.556 0.000 0.000 0.368 126 H C 1.207 176.539 175.328 0.007 0.000 1.168 126 H CA 0.049 56.129 56.048 0.054 0.000 1.181 126 H CB 1.325 31.149 29.762 0.104 0.000 1.743 126 H HN 0.108 nan 8.280 nan 0.000 0.547 127 T N -2.687 111.801 114.554 -0.110 0.000 3.043 127 T HA -0.034 4.316 4.350 0.000 0.000 0.263 127 T C 0.205 174.787 174.700 -0.197 0.000 1.094 127 T CA 0.385 62.190 62.100 -0.492 0.000 1.127 127 T CB -0.200 68.263 68.868 -0.675 0.000 0.905 127 T HN 0.671 nan 8.240 nan 0.000 0.490 128 D N 0.326 120.715 120.400 -0.019 0.000 2.701 128 D HA -0.149 4.491 4.640 0.000 0.000 0.235 128 D C 0.110 176.338 176.300 -0.120 0.000 1.155 128 D CA 0.366 54.360 54.000 -0.010 0.000 0.649 128 D CB -1.578 39.296 40.800 0.123 0.000 1.050 128 D HN 0.575 nan 8.370 nan 0.000 0.425 129 I N -0.709 119.786 120.570 -0.125 0.000 3.936 129 I HA 0.010 4.180 4.170 0.000 0.000 0.330 129 I C 0.336 176.385 176.117 -0.113 0.000 1.509 129 I CA -0.279 60.946 61.300 -0.126 0.000 1.126 129 I CB 0.140 38.073 38.000 -0.113 0.000 1.115 129 I HN -0.101 nan 8.210 nan 0.000 0.424 130 N N 1.918 120.560 118.700 -0.097 0.000 2.479 130 N HA 0.090 4.830 4.740 0.000 0.000 0.257 130 N C 0.194 175.596 175.510 -0.181 0.000 1.232 130 N CA 0.491 53.479 53.050 -0.103 0.000 0.920 130 N CB 1.068 39.513 38.487 -0.071 0.000 1.105 130 N HN 0.246 nan 8.380 nan 0.000 0.444 131 T N -1.309 113.103 114.554 -0.236 0.000 2.923 131 T HA 0.381 4.731 4.350 0.000 0.000 0.281 131 T C -1.927 172.571 174.700 -0.337 0.000 0.995 131 T CA -1.756 60.053 62.100 -0.486 0.000 0.985 131 T CB 1.748 70.342 68.868 -0.458 0.000 1.114 131 T HN 0.115 nan 8.240 nan 0.000 0.548 132 P HA 0.061 nan 4.420 nan 0.000 0.221 132 P C 1.273 178.540 177.300 -0.055 0.000 1.145 132 P CA 0.813 63.840 63.100 -0.122 0.000 0.795 132 P CB -0.022 31.682 31.700 0.006 0.000 0.775 133 L N -1.813 119.374 121.223 -0.060 0.000 2.354 133 L HA 0.007 4.347 4.340 0.000 0.000 0.212 133 L C 2.252 179.097 176.870 -0.043 0.000 1.091 133 L CA 1.657 56.481 54.840 -0.026 0.000 0.828 133 L CB -1.041 41.026 42.059 0.013 0.000 0.973 133 L HN 0.101 nan 8.230 nan 0.000 0.461 134 T N -4.885 109.633 114.554 -0.060 0.000 3.051 134 T HA -0.047 4.303 4.350 0.000 0.000 0.255 134 T C 1.156 175.827 174.700 -0.048 0.000 1.085 134 T CA 0.134 62.204 62.100 -0.051 0.000 1.109 134 T CB -0.291 68.550 68.868 -0.044 0.000 0.921 134 T HN 0.075 nan 8.240 nan 0.000 0.488 135 T N 1.553 116.074 114.554 -0.056 0.000 2.946 135 T HA 0.153 4.504 4.350 0.000 0.000 0.311 135 T C 1.044 175.726 174.700 -0.031 0.000 1.063 135 T CA 0.169 62.244 62.100 -0.041 0.000 1.139 135 T CB 0.406 69.252 68.868 -0.036 0.000 0.994 135 T HN 0.317 nan 8.240 nan 0.000 0.547 136 S N 2.208 117.893 115.700 -0.026 0.000 2.492 136 S HA 0.030 4.500 4.470 0.000 0.000 0.218 136 S C 2.164 176.754 174.600 -0.016 0.000 1.016 136 S CA 0.433 58.620 58.200 -0.022 0.000 0.916 136 S CB 0.223 63.411 63.200 -0.020 0.000 0.791 136 S HN 0.888 nan 8.310 nan 0.000 0.513 137 S N 0.332 116.024 115.700 -0.014 0.000 2.499 137 S HA 0.418 4.889 4.470 0.000 0.000 0.225 137 S C 1.688 176.289 174.600 0.002 0.000 1.050 137 S CA 0.681 58.877 58.200 -0.007 0.000 0.928 137 S CB -0.100 63.094 63.200 -0.009 0.000 0.803 137 S HN 0.691 nan 8.310 nan 0.000 0.506 138 G N 1.989 110.792 108.800 0.004 0.000 2.179 138 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 138 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 138 G C -0.278 174.643 174.900 0.035 0.000 0.977 138 G CA 0.023 45.136 45.100 0.022 0.000 0.641 138 G HN 0.534 nan 8.290 nan 0.000 0.533 139 N N 0.807 119.520 118.700 0.023 0.000 2.470 139 N HA 0.444 5.184 4.740 0.000 0.000 0.268 139 N C 1.060 176.593 175.510 0.038 0.000 1.136 139 N CA -0.000 53.068 53.050 0.030 0.000 0.961 139 N CB 1.159 39.655 38.487 0.015 0.000 1.067 139 N HN 0.388 nan 8.380 nan 0.000 0.468 143 Q N -0.395 119.421 119.800 0.028 0.000 2.113 143 Q HA 0.135 4.475 4.340 0.000 0.000 0.225 143 Q C -1.513 174.535 176.000 0.081 0.000 0.786 143 Q CA -0.966 54.852 55.803 0.026 0.000 0.989 143 Q CB 1.251 30.029 28.738 0.066 0.000 1.174 143 Q HN 0.234 nan 8.270 nan 0.000 0.470 144 P HA -0.245 nan 4.420 nan 0.000 0.216 144 P C 1.433 178.768 177.300 0.058 0.000 1.167 144 P CA 1.419 64.577 63.100 0.096 0.000 0.914 144 P CB 0.071 31.897 31.700 0.211 0.000 0.793 145 V N -0.305 119.523 119.914 -0.143 0.000 2.469 145 V HA -0.268 3.852 4.120 0.000 0.000 0.251 145 V C 2.446 178.494 176.094 -0.077 0.000 1.064 145 V CA 2.102 64.273 62.300 -0.214 0.000 1.066 145 V CB -1.883 29.683 31.823 -0.429 0.000 0.667 145 V HN 0.135 nan 8.190 nan 0.000 0.461 146 A N -0.589 122.194 122.820 -0.062 0.000 1.972 146 A HA -0.138 4.182 4.320 0.000 0.000 0.219 146 A C 1.941 179.480 177.584 -0.075 0.000 1.169 146 A CA 1.584 53.545 52.037 -0.127 0.000 0.635 146 A CB -0.611 18.186 19.000 -0.339 0.000 0.810 146 A HN 0.496 nan 8.150 nan 0.000 0.446 147 F N -0.572 119.318 119.950 -0.099 0.000 2.615 147 F HA 0.143 4.670 4.527 -0.000 0.000 0.297 147 F C 1.797 177.595 175.800 -0.002 0.000 1.124 147 F CA 0.675 58.672 58.000 -0.005 0.000 1.451 147 F CB -0.044 38.889 39.000 -0.111 0.000 1.103 147 F HN 0.091 nan 8.300 nan 0.000 0.569 148 L N -1.004 120.303 121.223 0.140 0.000 2.354 148 L HA 0.100 4.440 4.340 0.000 0.000 0.212 148 L C 0.621 177.506 176.870 0.026 0.000 1.091 148 L CA 0.111 54.993 54.840 0.071 0.000 0.828 148 L CB -0.083 42.009 42.059 0.056 0.000 0.973 148 L HN -0.099 nan 8.230 nan 0.000 0.461 149 L N 0.859 122.089 121.223 0.010 0.000 2.367 149 L HA 0.041 4.381 4.340 0.000 0.000 0.275 149 L C 1.297 178.163 176.870 -0.006 0.000 1.129 149 L CA 0.090 54.926 54.840 -0.007 0.000 0.839 149 L CB 1.087 43.136 42.059 -0.018 0.000 1.133 149 L HN 0.117 nan 8.230 nan 0.000 0.453 150 K N 1.911 122.302 120.400 -0.014 0.000 2.057 150 K HA -0.178 4.142 4.320 0.000 0.000 0.207 150 K C 1.424 178.006 176.600 -0.030 0.000 1.049 150 K CA 1.431 57.703 56.287 -0.024 0.000 0.931 150 K CB 0.131 32.618 32.500 -0.021 0.000 0.714 150 K HN 0.535 nan 8.250 nan 0.000 0.440 151 E N 0.436 120.623 120.200 -0.023 0.000 2.338 151 E HA -0.121 4.229 4.350 0.000 0.000 0.197 151 E C 1.058 177.646 176.600 -0.019 0.000 1.007 151 E CA 0.603 56.988 56.400 -0.024 0.000 0.849 151 E CB 0.091 29.778 29.700 -0.022 0.000 0.774 151 E HN 0.050 nan 8.360 nan 0.000 0.506 152 L N 0.320 121.541 121.223 -0.004 0.000 2.607 152 L HA 0.127 4.467 4.340 0.000 0.000 0.228 152 L C 0.635 177.481 176.870 -0.040 0.000 1.123 152 L CA 0.294 55.157 54.840 0.039 0.000 0.890 152 L CB -0.251 41.877 42.059 0.115 0.000 1.103 152 L HN -0.091 nan 8.230 nan 0.000 0.468 153 K N 0.247 120.582 120.400 -0.108 0.000 2.472 153 K HA 0.227 4.547 4.320 0.000 0.000 0.280 153 K C 1.164 177.601 176.600 -0.273 0.000 1.028 153 K CA 0.951 57.102 56.287 -0.227 0.000 1.045 153 K CB 0.034 32.446 32.500 -0.147 0.000 0.902 153 K HN 0.302 nan 8.250 nan 0.000 0.478 154 G N 3.685 112.218 108.800 -0.444 0.000 2.162 154 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 154 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 154 G C 0.578 175.310 174.900 -0.279 0.000 0.976 154 G CA 0.285 45.181 45.100 -0.341 0.000 0.655 154 G HN 0.656 nan 8.290 nan 0.000 0.533 155 K N -0.597 119.624 120.400 -0.298 0.000 2.404 155 K HA 0.335 4.655 4.320 0.000 0.000 0.194 155 K C 0.504 177.139 176.600 0.059 0.000 1.023 155 K CA 0.707 56.960 56.287 -0.058 0.000 1.094 155 K CB 0.027 32.570 32.500 0.072 0.000 0.841 155 K HN 0.768 nan 8.250 nan 0.000 0.523 156 F N -0.156 119.731 119.950 -0.104 0.000 2.631 156 F HA 0.527 5.054 4.527 0.000 0.000 0.308 156 F C -2.850 172.915 175.800 -0.058 0.000 1.097 156 F CA -3.072 54.874 58.000 -0.089 0.000 0.952 156 F CB 0.212 39.123 39.000 -0.148 0.000 1.307 156 F HN -0.257 nan 8.300 nan 0.000 0.450 157 P HA 0.060 nan 4.420 nan 0.000 0.269 157 P C -0.815 176.567 177.300 0.136 0.000 1.209 157 P CA -0.055 63.144 63.100 0.165 0.000 0.776 157 P CB 0.748 32.654 31.700 0.343 0.000 0.876 158 D N 1.240 121.638 120.400 -0.004 0.000 2.434 158 D HA 0.078 4.718 4.640 0.000 0.000 0.252 158 D C 0.178 176.347 176.300 -0.218 0.000 1.185 158 D CA 0.218 54.172 54.000 -0.077 0.000 0.886 158 D CB 0.645 41.399 40.800 -0.076 0.000 1.148 158 D HN 0.042 nan 8.370 nan 0.000 0.483 159 V N 5.053 124.888 119.914 -0.132 0.000 2.498 159 V HA 0.169 4.289 4.120 0.000 0.000 0.279 159 V C -1.944 174.098 176.094 -0.086 0.000 1.048 159 V CA -1.652 60.443 62.300 -0.341 0.000 0.967 159 V CB 1.228 33.107 31.823 0.094 0.000 0.988 159 V HN 0.360 nan 8.190 nan 0.000 0.473 160 P HA 0.214 nan 4.420 nan 0.000 0.263 160 P C 0.913 178.294 177.300 0.135 0.000 1.195 160 P CA 1.402 64.481 63.100 -0.035 0.000 0.762 160 P CB 0.496 32.170 31.700 -0.043 0.000 0.799 161 G N 1.860 110.711 108.800 0.086 0.000 2.194 161 G HA2 -0.279 3.681 3.960 0.000 0.000 0.236 161 G HA3 -0.279 3.681 3.960 0.000 0.000 0.236 161 G C 0.374 175.205 174.900 -0.115 0.000 0.987 161 G CA -0.366 44.716 45.100 -0.030 0.000 0.635 161 G HN 0.451 nan 8.290 nan 0.000 0.520 162 F N 1.694 121.692 119.950 0.080 0.000 2.683 162 F HA 0.290 4.817 4.527 0.000 0.000 0.306 162 F C 2.131 177.771 175.800 -0.266 0.000 1.102 162 F CA 0.625 58.538 58.000 -0.145 0.000 1.244 162 F CB 0.697 39.695 39.000 -0.004 0.000 1.029 162 F HN 0.227 nan 8.300 nan 0.000 0.545 163 S N 0.481 116.224 115.700 0.072 0.000 2.469 163 S HA -0.184 4.286 4.470 0.000 0.000 0.238 163 S C 1.784 176.403 174.600 0.032 0.000 0.998 163 S CA 0.799 59.025 58.200 0.042 0.000 0.957 163 S CB -0.847 62.399 63.200 0.076 0.000 0.764 163 S HN 0.682 nan 8.310 nan 0.000 0.514 164 W N 1.696 123.036 121.300 0.066 0.000 2.678 164 W HA 0.328 4.988 4.660 0.000 0.000 0.256 164 W C -0.276 176.289 176.519 0.077 0.000 1.280 164 W CA -0.431 56.942 57.345 0.047 0.000 1.345 164 W CB -0.947 28.519 29.460 0.011 0.000 1.118 164 W HN -0.010 nan 8.180 nan 0.000 0.629 165 V N 3.165 122.625 119.914 -0.757 0.000 2.555 165 V HA 0.171 4.291 4.120 0.000 0.000 0.286 165 V C 0.208 176.182 176.094 -0.200 0.000 1.044 165 V CA 0.633 62.536 62.300 -0.662 0.000 1.026 165 V CB 1.034 32.448 31.823 -0.682 0.000 0.981 165 V HN -0.039 nan 8.190 nan 0.000 0.480 166 T N 6.882 121.381 114.554 -0.091 0.000 2.864 166 T HA 0.358 4.708 4.350 0.000 0.000 0.299 166 T C -2.562 172.128 174.700 -0.017 0.000 1.011 166 T CA -1.115 60.966 62.100 -0.032 0.000 0.975 166 T CB 1.511 70.386 68.868 0.012 0.000 0.962 166 T HN 0.440 nan 8.240 nan 0.000 0.448 167 P HA 0.007 nan 4.420 nan 0.000 0.255 167 P C 0.805 178.105 177.300 0.000 0.000 1.161 167 P CA -0.056 63.040 63.100 -0.008 0.000 0.768 167 P CB 0.013 31.698 31.700 -0.025 0.000 0.746 168 C N 3.677 122.984 119.300 0.011 0.000 2.935 168 C HA 0.338 4.798 4.460 0.000 0.000 0.308 168 C C 0.928 175.920 174.990 0.003 0.000 1.263 168 C CA -0.295 58.730 59.018 0.013 0.000 1.738 168 C CB -0.730 27.027 27.740 0.027 0.000 2.237 168 C HN 0.498 nan 8.230 nan 0.000 0.600 169 I N 0.515 121.084 120.570 -0.000 0.000 2.740 169 I HA 0.610 4.780 4.170 0.000 0.000 0.303 169 I C -0.426 175.685 176.117 -0.009 0.000 1.044 169 I CA -0.477 60.820 61.300 -0.006 0.000 1.064 169 I CB 1.394 39.390 38.000 -0.007 0.000 1.249 169 I HN 0.116 nan 8.210 nan 0.000 0.433 170 S N 2.948 118.643 115.700 -0.009 0.000 2.646 170 S HA 0.633 5.103 4.470 0.000 0.000 0.276 170 S C 1.305 175.903 174.600 -0.003 0.000 1.222 170 S CA 0.111 58.306 58.200 -0.009 0.000 1.014 170 S CB 1.450 64.645 63.200 -0.010 0.000 0.991 170 S HN 0.982 nan 8.310 nan 0.000 0.533 171 A N 2.995 125.814 122.820 -0.002 0.000 2.076 171 A HA -0.088 4.232 4.320 0.000 0.000 0.220 171 A C 1.947 179.561 177.584 0.051 0.000 1.160 171 A CA 1.776 53.818 52.037 0.009 0.000 0.653 171 A CB -0.572 18.431 19.000 0.005 0.000 0.801 171 A HN 0.873 nan 8.150 nan 0.000 0.455 172 K N -0.581 119.851 120.400 0.052 0.000 2.459 172 K HA -0.034 4.286 4.320 0.000 0.000 0.193 172 K C -0.083 176.564 176.600 0.078 0.000 1.030 172 K CA 0.784 57.127 56.287 0.094 0.000 1.026 172 K CB 0.104 32.612 32.500 0.013 0.000 0.809 172 K HN 0.326 nan 8.250 nan 0.000 0.504 173 D N 0.640 121.073 120.400 0.054 0.000 2.368 173 D HA 0.095 4.735 4.640 0.000 0.000 0.218 173 D C -0.129 176.219 176.300 0.081 0.000 1.112 173 D CA 0.133 54.162 54.000 0.048 0.000 0.834 173 D CB 0.634 41.442 40.800 0.014 0.000 0.953 173 D HN 0.268 nan 8.370 nan 0.000 0.505 174 I N 0.499 121.119 120.570 0.084 0.000 2.608 174 I HA 0.324 4.494 4.170 0.000 0.000 0.295 174 I C -1.514 174.612 176.117 0.016 0.000 1.049 174 I CA -0.800 60.506 61.300 0.010 0.000 1.063 174 I CB 2.367 40.275 38.000 -0.153 0.000 1.248 174 I HN -0.411 nan 8.210 nan 0.000 0.424 175 V N 7.211 127.131 119.914 0.009 0.000 2.577 175 V HA 0.387 4.507 4.120 0.000 0.000 0.303 175 V C -1.144 174.988 176.094 0.063 0.000 1.042 175 V CA -0.486 61.846 62.300 0.054 0.000 0.872 175 V CB 1.668 33.596 31.823 0.175 0.000 0.998 175 V HN 0.519 nan 8.190 nan 0.000 0.423 176 Y N 4.863 125.273 120.300 0.183 0.000 2.310 176 Y HA 0.670 5.220 4.550 0.000 0.000 0.326 176 Y C 0.291 176.338 175.900 0.245 0.000 1.151 176 Y CA -0.597 57.631 58.100 0.213 0.000 1.195 176 Y CB 1.391 39.937 38.460 0.144 0.000 1.210 176 Y HN 0.417 nan 8.280 nan 0.000 0.483 177 I N 1.631 122.422 120.570 0.367 0.000 2.512 177 I HA 0.460 4.630 4.170 0.000 0.000 0.287 177 I C 0.434 176.639 176.117 0.148 0.000 1.069 177 I CA -0.427 61.016 61.300 0.238 0.000 1.056 177 I CB 2.044 40.099 38.000 0.091 0.000 1.229 177 I HN 0.808 nan 8.210 nan 0.000 0.429 178 G N 5.155 114.035 108.800 0.134 0.000 2.192 178 G HA2 -0.169 3.791 3.960 0.000 0.000 0.193 178 G HA3 -0.169 3.791 3.960 0.000 0.000 0.193 178 G C 0.163 175.086 174.900 0.038 0.000 0.999 178 G CA -0.727 44.415 45.100 0.070 0.000 0.659 178 G HN 0.454 nan 8.290 nan 0.000 0.503 179 L N 0.772 122.019 121.223 0.039 0.000 2.578 179 L HA 0.270 4.610 4.340 0.000 0.000 0.279 179 L C 1.697 178.528 176.870 -0.066 0.000 1.227 179 L CA 1.469 56.274 54.840 -0.058 0.000 0.900 179 L CB 0.281 42.260 42.059 -0.134 0.000 1.144 179 L HN 0.615 nan 8.230 nan 0.000 0.496 180 R N 0.629 121.061 120.500 -0.114 0.000 2.395 180 R HA 0.134 4.474 4.340 0.000 0.000 0.280 180 R C -0.764 175.478 176.300 -0.096 0.000 0.742 180 R CA -0.347 55.702 56.100 -0.086 0.000 0.969 180 R CB 0.208 30.475 30.300 -0.056 0.000 1.679 180 R HN 0.547 nan 8.270 nan 0.000 0.480 181 D N 1.281 121.607 120.400 -0.123 0.000 2.668 181 D HA 0.217 4.857 4.640 0.000 0.000 0.247 181 D C -1.422 174.893 176.300 0.025 0.000 1.268 181 D CA -0.218 53.759 54.000 -0.038 0.000 0.842 181 D CB 1.572 42.362 40.800 -0.016 0.000 1.399 181 D HN 0.060 nan 8.370 nan 0.000 0.530 182 V N 2.229 122.124 119.914 -0.032 0.000 2.417 182 V HA 0.414 4.534 4.120 0.000 0.000 0.291 182 V C 0.297 176.379 176.094 -0.021 0.000 1.024 182 V CA -0.916 61.359 62.300 -0.041 0.000 0.861 182 V CB 1.740 33.502 31.823 -0.101 0.000 0.985 182 V HN 0.293 nan 8.190 nan 0.000 0.436 183 D N 5.620 126.017 120.400 -0.006 0.000 2.357 183 D HA 0.200 4.840 4.640 0.000 0.000 0.242 183 D C -1.475 174.832 176.300 0.011 0.000 1.153 183 D CA -1.615 52.382 54.000 -0.004 0.000 0.918 183 D CB 1.205 42.001 40.800 -0.006 0.000 1.181 183 D HN 0.227 nan 8.370 nan 0.000 0.435 184 P HA -0.138 nan 4.420 nan 0.000 0.215 184 P C 1.405 178.756 177.300 0.085 0.000 1.157 184 P CA 1.696 64.818 63.100 0.037 0.000 0.874 184 P CB 0.148 31.849 31.700 0.002 0.000 0.790 185 G N -0.242 108.584 108.800 0.042 0.000 2.440 185 G HA2 -0.266 3.695 3.960 0.000 0.000 0.218 185 G HA3 -0.266 3.695 3.960 0.000 0.000 0.218 185 G C 1.451 176.404 174.900 0.088 0.000 1.154 185 G CA 0.736 45.871 45.100 0.058 0.000 0.767 185 G HN 0.301 nan 8.290 nan 0.000 0.552 186 E N -0.666 119.552 120.200 0.030 0.000 2.072 186 E HA -0.139 4.211 4.350 0.000 0.000 0.191 186 E C 2.170 178.750 176.600 -0.034 0.000 0.985 186 E CA 0.655 57.042 56.400 -0.023 0.000 0.801 186 E CB -0.287 29.374 29.700 -0.066 0.000 0.750 186 E HN 0.561 nan 8.360 nan 0.000 0.452 187 H N -0.250 118.775 119.070 -0.076 0.000 2.389 187 H HA -0.172 4.385 4.556 0.000 0.000 0.299 187 H C 2.002 177.305 175.328 -0.041 0.000 1.081 187 H CA 1.488 57.474 56.048 -0.104 0.000 1.345 187 H CB -0.015 29.697 29.762 -0.085 0.000 1.393 187 H HN 0.228 nan 8.280 nan 0.000 0.520 188 Y N 1.227 121.494 120.300 -0.054 0.000 2.181 188 Y HA -0.181 4.368 4.550 -0.000 0.000 0.288 188 Y C 2.536 178.369 175.900 -0.111 0.000 1.146 188 Y CA 1.699 59.754 58.100 -0.075 0.000 1.164 188 Y CB -0.542 37.906 38.460 -0.021 0.000 0.982 188 Y HN 0.116 nan 8.280 nan 0.000 0.515 189 I N 0.614 121.131 120.570 -0.088 0.000 2.179 189 I HA -0.306 3.864 4.170 0.000 0.000 0.242 189 I C 2.480 178.476 176.117 -0.201 0.000 1.088 189 I CA 1.944 63.155 61.300 -0.149 0.000 1.357 189 I CB -0.565 37.412 38.000 -0.038 0.000 1.051 189 I HN 0.382 nan 8.210 nan 0.000 0.409 190 I N -1.310 119.140 120.570 -0.201 0.000 2.493 190 I HA -0.179 3.991 4.170 0.000 0.000 0.254 190 I C 2.271 178.285 176.117 -0.171 0.000 1.160 190 I CA 1.336 62.540 61.300 -0.161 0.000 1.445 190 I CB -0.450 37.424 38.000 -0.209 0.000 1.086 190 I HN 0.072 nan 8.210 nan 0.000 0.433 191 K N 1.344 121.559 120.400 -0.308 0.000 2.044 191 K HA 0.017 4.337 4.320 0.000 0.000 0.204 191 K C 2.166 178.616 176.600 -0.250 0.000 1.049 191 K CA 1.720 57.847 56.287 -0.267 0.000 0.945 191 K CB -0.827 31.450 32.500 -0.371 0.000 0.724 191 K HN 0.341 nan 8.250 nan 0.000 0.440 192 T N 2.017 116.340 114.554 -0.386 0.000 2.788 192 T HA -0.075 4.275 4.350 0.000 0.000 0.268 192 T C 1.634 176.208 174.700 -0.210 0.000 1.044 192 T CA 0.907 62.782 62.100 -0.374 0.000 1.139 192 T CB -0.044 68.434 68.868 -0.651 0.000 0.867 192 T HN -0.048 nan 8.240 nan 0.000 0.454 193 L N 0.312 121.433 121.223 -0.169 0.000 2.558 193 L HA 0.352 4.692 4.340 0.000 0.000 0.225 193 L C 1.794 178.632 176.870 -0.054 0.000 1.128 193 L CA 0.529 55.315 54.840 -0.090 0.000 0.868 193 L CB -0.868 41.152 42.059 -0.066 0.000 1.006 193 L HN 0.431 nan 8.230 nan 0.000 0.454 194 G N 0.395 109.158 108.800 -0.062 0.000 2.246 194 G HA2 -0.299 3.661 3.960 0.000 0.000 0.273 194 G HA3 -0.299 3.661 3.960 0.000 0.000 0.273 194 G C 0.399 175.299 174.900 -0.001 0.000 1.055 194 G CA 0.078 45.158 45.100 -0.034 0.000 0.851 194 G HN 0.307 nan 8.290 nan 0.000 0.500 195 I N -0.214 120.375 120.570 0.031 0.000 2.588 195 I HA 0.192 4.362 4.170 0.000 0.000 0.283 195 I C 0.888 177.032 176.117 0.045 0.000 1.119 195 I CA -0.421 60.926 61.300 0.078 0.000 1.419 195 I CB 0.875 38.968 38.000 0.155 0.000 1.394 195 I HN 0.049 nan 8.210 nan 0.000 0.562 196 K N 7.260 127.594 120.400 -0.111 0.000 2.322 196 K HA 0.270 4.590 4.320 0.000 0.000 0.283 196 K C -1.210 175.255 176.600 -0.224 0.000 1.042 196 K CA 0.112 56.132 56.287 -0.445 0.000 0.958 196 K CB 0.337 32.249 32.500 -0.980 0.000 0.984 196 K HN 0.416 nan 8.250 nan 0.000 0.473 197 Y N 1.080 121.143 120.300 -0.394 0.000 2.609 197 Y HA 0.612 5.162 4.550 -0.000 0.000 0.336 197 Y C -1.493 174.087 175.900 -0.534 0.000 1.129 197 Y CA -1.624 56.334 58.100 -0.235 0.000 1.040 197 Y CB 0.998 39.439 38.460 -0.031 0.000 1.310 197 Y HN 0.303 nan 8.280 nan 0.000 0.460 198 F N 2.261 122.329 119.950 0.197 0.000 2.552 198 F HA 0.506 5.032 4.527 -0.000 0.000 0.369 198 F C 0.393 176.291 175.800 0.164 0.000 1.112 198 F CA -0.706 57.358 58.000 0.106 0.000 1.129 198 F CB 1.432 40.443 39.000 0.018 0.000 1.360 198 F HN 0.727 nan 8.300 nan 0.000 0.473 199 S N 2.102 117.995 115.700 0.323 0.000 2.626 199 S HA 0.185 4.655 4.470 0.000 0.000 0.257 199 S C 1.482 176.169 174.600 0.146 0.000 1.288 199 S CA -0.758 57.551 58.200 0.183 0.000 0.980 199 S CB 0.737 64.010 63.200 0.122 0.000 0.975 199 S HN 0.488 nan 8.310 nan 0.000 0.577 200 M N 0.764 120.415 119.600 0.085 0.000 2.267 200 M HA -0.071 4.409 4.480 0.000 0.000 0.263 200 M C 2.163 178.506 176.300 0.072 0.000 1.063 200 M CA 1.432 56.774 55.300 0.070 0.000 1.090 200 M CB -2.378 30.248 32.600 0.043 0.000 1.392 200 M HN 0.824 nan 8.290 nan 0.000 0.422 201 T N 0.403 115.002 114.554 0.074 0.000 2.708 201 T HA -0.145 4.205 4.350 0.000 0.000 0.266 201 T C 1.724 176.472 174.700 0.081 0.000 1.037 201 T CA 1.536 63.676 62.100 0.067 0.000 1.146 201 T CB -0.086 68.821 68.868 0.064 0.000 0.865 201 T HN 0.317 nan 8.240 nan 0.000 0.435 202 E N 0.572 120.844 120.200 0.121 0.000 2.106 202 E HA -0.029 4.321 4.350 0.000 0.000 0.192 202 E C 2.300 178.984 176.600 0.140 0.000 0.984 202 E CA 0.415 56.906 56.400 0.152 0.000 0.806 202 E CB -0.510 29.336 29.700 0.243 0.000 0.750 202 E HN 0.257 nan 8.360 nan 0.000 0.458 203 V N 1.555 121.542 119.914 0.121 0.000 2.358 203 V HA -0.239 3.881 4.120 0.000 0.000 0.246 203 V C 1.462 177.575 176.094 0.031 0.000 1.047 203 V CA 1.911 64.246 62.300 0.057 0.000 1.035 203 V CB -0.453 31.399 31.823 0.048 0.000 0.658 203 V HN 0.215 nan 8.190 nan 0.000 0.452 204 D N -0.048 120.376 120.400 0.040 0.000 2.117 204 D HA -0.165 4.475 4.640 0.000 0.000 0.197 204 D C 2.148 178.460 176.300 0.021 0.000 0.987 204 D CA 1.398 55.414 54.000 0.026 0.000 0.829 204 D CB -0.151 40.667 40.800 0.030 0.000 0.961 204 D HN 0.436 nan 8.370 nan 0.000 0.460 205 K N 0.450 120.869 120.400 0.032 0.000 2.001 205 K HA -0.054 4.266 4.320 0.000 0.000 0.208 205 K C 2.172 178.784 176.600 0.019 0.000 1.048 205 K CA 0.788 57.091 56.287 0.027 0.000 0.932 205 K CB -0.031 32.491 32.500 0.038 0.000 0.715 205 K HN 0.095 nan 8.250 nan 0.000 0.437 206 L N -0.287 120.951 121.223 0.025 0.000 2.202 206 L HA 0.186 4.526 4.340 0.000 0.000 0.205 206 L C 0.864 177.716 176.870 -0.031 0.000 1.083 206 L CA 0.339 55.182 54.840 0.005 0.000 0.790 206 L CB -0.254 41.817 42.059 0.020 0.000 0.942 206 L HN 0.515 nan 8.230 nan 0.000 0.452 207 G N 0.191 108.966 108.800 -0.042 0.000 2.712 207 G HA2 -0.213 3.747 3.960 0.000 0.000 0.686 207 G HA3 -0.213 3.747 3.960 0.000 0.000 0.686 207 G C -0.029 174.799 174.900 -0.119 0.000 1.181 207 G CA -0.280 44.772 45.100 -0.079 0.000 0.762 207 G HN 0.002 nan 8.290 nan 0.000 0.641 208 I N 2.150 122.628 120.570 -0.154 0.000 2.454 208 I HA 0.070 4.240 4.170 0.000 0.000 0.254 208 I C 2.513 178.523 176.117 -0.179 0.000 1.156 208 I CA 2.961 64.163 61.300 -0.163 0.000 1.433 208 I CB -0.519 37.395 38.000 -0.144 0.000 1.082 208 I HN 0.921 nan 8.210 nan 0.000 0.432 209 G N -0.038 108.595 108.800 -0.278 0.000 2.421 209 G HA2 -0.335 3.625 3.960 0.000 0.000 0.216 209 G HA3 -0.335 3.625 3.960 0.000 0.000 0.216 209 G C 1.737 176.607 174.900 -0.050 0.000 1.171 209 G CA 1.005 46.004 45.100 -0.169 0.000 0.775 209 G HN 0.319 nan 8.290 nan 0.000 0.543 210 K N 0.317 120.663 120.400 -0.091 0.000 2.148 210 K HA 0.069 4.389 4.320 0.000 0.000 0.204 210 K C 2.484 178.974 176.600 -0.184 0.000 1.050 210 K CA 0.854 57.091 56.287 -0.082 0.000 0.942 210 K CB -0.604 31.866 32.500 -0.051 0.000 0.724 210 K HN 0.163 nan 8.250 nan 0.000 0.446 211 V N 0.826 120.564 119.914 -0.293 0.000 2.332 211 V HA -0.277 3.843 4.120 0.000 0.000 0.248 211 V C 2.291 177.970 176.094 -0.692 0.000 1.055 211 V CA 1.740 63.632 62.300 -0.680 0.000 1.038 211 V CB -0.454 31.006 31.823 -0.605 0.000 0.651 211 V HN 0.344 nan 8.190 nan 0.000 0.450 212 M N -0.689 118.666 119.600 -0.409 0.000 2.175 212 M HA -0.099 4.381 4.480 0.000 0.000 0.264 212 M C 2.123 178.141 176.300 -0.469 0.000 1.063 212 M CA 1.352 56.337 55.300 -0.524 0.000 1.119 212 M CB -1.221 31.192 32.600 -0.312 0.000 1.377 212 M HN 0.464 nan 8.290 nan 0.000 0.415 213 E N 0.168 120.268 120.200 -0.166 0.000 2.051 213 E HA -0.204 4.146 4.350 0.000 0.000 0.192 213 E C 1.940 178.542 176.600 0.004 0.000 0.991 213 E CA 1.217 57.617 56.400 0.001 0.000 0.799 213 E CB -0.173 29.547 29.700 0.034 0.000 0.748 213 E HN 0.602 nan 8.360 nan 0.000 0.449 214 E N 0.123 120.288 120.200 -0.058 0.000 2.150 214 E HA -0.114 4.236 4.350 0.000 0.000 0.193 214 E C 2.111 178.788 176.600 0.128 0.000 0.985 214 E CA 1.164 57.607 56.400 0.072 0.000 0.814 214 E CB 0.021 29.819 29.700 0.163 0.000 0.752 214 E HN 0.154 nan 8.360 nan 0.000 0.466 215 T N 0.732 115.225 114.554 -0.102 0.000 2.746 215 T HA -0.126 4.224 4.350 0.000 0.000 0.267 215 T C 1.384 176.167 174.700 0.138 0.000 1.039 215 T CA 1.011 63.108 62.100 -0.004 0.000 1.142 215 T CB -0.211 68.465 68.868 -0.321 0.000 0.866 215 T HN 0.077 nan 8.240 nan 0.000 0.444 216 F N 2.061 122.063 119.950 0.086 0.000 2.163 216 F HA -0.027 4.500 4.527 0.001 0.000 0.297 216 F C 2.894 178.744 175.800 0.084 0.000 1.094 216 F CA 0.744 58.786 58.000 0.069 0.000 1.290 216 F CB -1.358 37.657 39.000 0.025 0.000 1.017 216 F HN 0.202 nan 8.300 nan 0.000 0.483 217 S N -0.702 115.164 115.700 0.276 0.000 2.382 217 S HA -0.283 4.187 4.470 0.000 0.000 0.228 217 S C 2.033 176.748 174.600 0.190 0.000 1.027 217 S CA 1.101 59.414 58.200 0.190 0.000 0.991 217 S CB -1.452 61.841 63.200 0.155 0.000 0.823 217 S HN 0.452 nan 8.310 nan 0.000 0.469 218 Y N 2.136 122.505 120.300 0.114 0.000 2.163 218 Y HA 0.136 4.687 4.550 0.001 0.000 0.288 218 Y C 1.982 177.932 175.900 0.084 0.000 1.136 218 Y CA 1.445 59.599 58.100 0.089 0.000 1.147 218 Y CB -0.260 38.261 38.460 0.100 0.000 0.987 218 Y HN 0.210 nan 8.280 nan 0.000 0.509 219 L N -0.860 120.475 121.223 0.186 0.000 2.307 219 L HA -0.021 4.319 4.340 0.000 0.000 0.211 219 L C 1.522 178.415 176.870 0.038 0.000 1.099 219 L CA 0.632 55.520 54.840 0.079 0.000 0.816 219 L CB -0.065 42.125 42.059 0.219 0.000 0.952 219 L HN 0.239 nan 8.230 nan 0.000 0.455 220 L N -1.793 119.480 121.223 0.082 0.000 2.781 220 L HA 0.274 4.614 4.340 0.000 0.000 0.245 220 L C 2.357 179.235 176.870 0.015 0.000 1.118 220 L CA 0.234 55.094 54.840 0.033 0.000 0.918 220 L CB -0.235 41.836 42.059 0.020 0.000 1.246 220 L HN 0.108 nan 8.230 nan 0.000 0.526 221 G N 0.700 109.520 108.800 0.032 0.000 2.469 221 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 221 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 221 G C 1.711 176.608 174.900 -0.005 0.000 1.136 221 G CA 0.818 45.931 45.100 0.022 0.000 0.759 221 G HN 0.238 nan 8.290 nan 0.000 0.562 222 R N -0.341 120.143 120.500 -0.026 0.000 2.100 222 R HA 0.189 4.529 4.340 0.000 0.000 0.220 222 R C 0.660 176.943 176.300 -0.027 0.000 1.091 222 R CA 0.836 56.917 56.100 -0.032 0.000 0.986 222 R CB 0.067 30.334 30.300 -0.055 0.000 0.888 222 R HN 0.240 nan 8.270 nan 0.000 0.444 223 K N 0.220 120.603 120.400 -0.028 0.000 2.572 223 K HA 0.175 4.495 4.320 0.000 0.000 0.263 223 K C -1.803 174.783 176.600 -0.024 0.000 0.932 223 K CA -0.734 55.538 56.287 -0.024 0.000 0.838 223 K CB 1.526 34.013 32.500 -0.023 0.000 1.366 223 K HN -0.265 nan 8.250 nan 0.000 0.425 224 K N 3.673 124.057 120.400 -0.026 0.000 2.297 224 K HA 0.286 4.606 4.320 0.000 0.000 0.286 224 K C -0.335 176.250 176.600 -0.026 0.000 1.053 224 K CA -0.253 56.013 56.287 -0.035 0.000 0.940 224 K CB 0.777 33.249 32.500 -0.046 0.000 1.019 224 K HN 0.579 nan 8.250 nan 0.000 0.475 225 R N 2.140 122.624 120.500 -0.026 0.000 2.817 225 R HA 0.573 4.913 4.340 0.000 0.000 0.268 225 R C -2.962 173.319 176.300 -0.032 0.000 1.027 225 R CA -2.349 53.739 56.100 -0.019 0.000 0.928 225 R CB -0.014 30.282 30.300 -0.006 0.000 1.228 225 R HN 0.230 nan 8.270 nan 0.000 0.469 226 P HA 0.157 nan 4.420 nan 0.000 0.267 226 P C -0.503 176.795 177.300 -0.003 0.000 1.200 226 P CA 0.113 63.170 63.100 -0.071 0.000 0.772 226 P CB 0.416 32.001 31.700 -0.191 0.000 0.855 227 I N 2.388 122.984 120.570 0.043 0.000 2.377 227 I HA 0.263 4.434 4.170 0.000 0.000 0.293 227 I C 0.237 176.467 176.117 0.188 0.000 0.987 227 I CA -0.580 60.780 61.300 0.101 0.000 1.185 227 I CB 1.117 39.163 38.000 0.077 0.000 1.341 227 I HN 0.422 nan 8.210 nan 0.000 0.455 228 H N 6.495 125.651 119.070 0.143 0.000 2.551 228 H HA 0.469 5.025 4.556 0.000 0.000 0.321 228 H C -1.315 174.110 175.328 0.161 0.000 1.028 228 H CA -0.709 55.471 56.048 0.220 0.000 1.215 228 H CB 1.324 31.233 29.762 0.245 0.000 1.414 228 H HN 0.429 nan 8.280 nan 0.000 0.480 229 L N 4.732 125.877 121.223 -0.129 0.000 2.262 229 L HA 0.394 4.734 4.340 0.000 0.000 0.288 229 L C -0.635 176.199 176.870 -0.061 0.000 1.035 229 L CA 0.054 54.886 54.840 -0.014 0.000 0.820 229 L CB 1.218 43.277 42.059 -0.001 0.000 1.204 229 L HN 0.562 nan 8.230 nan 0.000 0.424 230 S N 5.375 121.102 115.700 0.046 0.000 2.474 230 S HA 0.446 4.916 4.470 0.000 0.000 0.320 230 S C -0.887 173.601 174.600 -0.188 0.000 1.067 230 S CA -0.397 57.765 58.200 -0.063 0.000 1.127 230 S CB -0.206 62.866 63.200 -0.214 0.000 0.971 230 S HN 0.443 nan 8.310 nan 0.000 0.472 231 F N 4.547 124.359 119.950 -0.230 0.000 2.361 231 F HA 0.372 4.899 4.527 -0.000 0.000 0.364 231 F C 0.111 175.744 175.800 -0.278 0.000 1.120 231 F CA -1.354 56.525 58.000 -0.202 0.000 1.102 231 F CB 0.870 39.791 39.000 -0.132 0.000 1.183 231 F HN 0.423 nan 8.300 nan 0.000 0.476 232 D N 4.775 125.162 120.400 -0.022 0.000 2.280 232 D HA 0.118 4.758 4.640 0.000 0.000 0.243 232 D C 1.008 177.455 176.300 0.245 0.000 1.129 232 D CA -0.053 53.926 54.000 -0.035 0.000 0.848 232 D CB 1.816 42.645 40.800 0.049 0.000 1.107 232 D HN 0.394 nan 8.370 nan 0.000 0.471 233 V N 3.556 123.593 119.914 0.206 0.000 2.568 233 V HA -0.274 3.846 4.120 0.000 0.000 0.253 233 V C 1.686 177.915 176.094 0.225 0.000 1.072 233 V CA 2.218 64.655 62.300 0.228 0.000 1.084 233 V CB -0.628 31.258 31.823 0.106 0.000 0.676 233 V HN 0.688 nan 8.190 nan 0.000 0.469 234 D N 0.128 120.644 120.400 0.194 0.000 2.378 234 D HA -0.002 4.638 4.640 0.000 0.000 0.227 234 D C 1.918 178.311 176.300 0.156 0.000 1.012 234 D CA 0.961 55.072 54.000 0.184 0.000 0.905 234 D CB -0.395 40.537 40.800 0.221 0.000 0.895 234 D HN 0.324 nan 8.370 nan 0.000 0.532 235 G N 0.165 109.063 108.800 0.164 0.000 2.422 235 G HA2 -0.020 3.940 3.960 0.000 0.000 0.218 235 G HA3 -0.020 3.940 3.960 0.000 0.000 0.218 235 G C 0.805 175.786 174.900 0.134 0.000 1.140 235 G CA 0.088 45.243 45.100 0.091 0.000 0.775 235 G HN 0.285 nan 8.290 nan 0.000 0.545 236 L N 0.633 121.990 121.223 0.223 0.000 2.439 236 L HA 0.233 4.574 4.340 0.000 0.000 0.261 236 L C 0.323 177.351 176.870 0.262 0.000 1.153 236 L CA -0.788 54.206 54.840 0.256 0.000 0.808 236 L CB 0.839 43.079 42.059 0.301 0.000 1.126 236 L HN 0.115 nan 8.230 nan 0.000 0.460 237 D N 2.161 122.765 120.400 0.341 0.000 2.472 237 D HA -0.000 4.640 4.640 0.000 0.000 0.237 237 D C -1.761 174.631 176.300 0.153 0.000 1.141 237 D CA -1.114 53.026 54.000 0.234 0.000 0.875 237 D CB 1.790 42.737 40.800 0.245 0.000 1.192 237 D HN 0.253 nan 8.370 nan 0.000 0.450 238 P HA -0.126 nan 4.420 nan 0.000 0.222 238 P C 1.330 178.592 177.300 -0.062 0.000 1.142 238 P CA 0.439 63.553 63.100 0.023 0.000 0.788 238 P CB 0.296 32.004 31.700 0.013 0.000 0.767 239 V N -2.219 117.566 119.914 -0.216 0.000 2.809 239 V HA -0.163 3.957 4.120 0.000 0.000 0.256 239 V C 1.566 177.350 176.094 -0.515 0.000 1.080 239 V CA 1.670 63.710 62.300 -0.433 0.000 1.102 239 V CB -1.019 30.392 31.823 -0.687 0.000 0.705 239 V HN 0.059 nan 8.190 nan 0.000 0.475 240 F N -0.021 119.967 119.950 0.062 0.000 2.553 240 F HA 0.141 4.668 4.527 -0.000 0.000 0.282 240 F C 1.486 177.334 175.800 0.081 0.000 1.089 240 F CA 0.815 58.864 58.000 0.082 0.000 1.411 240 F CB -0.186 38.905 39.000 0.152 0.000 1.125 240 F HN 0.152 nan 8.300 nan 0.000 0.610 241 T N -1.676 113.018 114.554 0.233 0.000 3.504 241 T HA 0.273 4.623 4.350 0.000 0.000 0.286 241 T C -2.048 172.714 174.700 0.104 0.000 1.530 241 T CA -1.598 60.599 62.100 0.161 0.000 1.652 241 T CB 0.877 69.852 68.868 0.179 0.000 0.895 241 T HN -0.119 nan 8.240 nan 0.000 0.674 242 P HA 0.059 nan 4.420 nan 0.000 0.219 242 P C 0.788 178.115 177.300 0.045 0.000 1.150 242 P CA 0.476 63.600 63.100 0.041 0.000 0.814 242 P CB -0.050 31.658 31.700 0.013 0.000 0.787 243 A N 0.125 122.973 122.820 0.046 0.000 2.981 243 A HA 0.385 4.705 4.320 0.000 0.000 0.280 243 A C 0.224 177.838 177.584 0.050 0.000 1.743 243 A CA 0.321 52.382 52.037 0.041 0.000 1.430 243 A CB -1.205 17.815 19.000 0.034 0.000 1.085 243 A HN 0.185 nan 8.150 nan 0.000 0.597 244 T N -0.424 114.164 114.554 0.056 0.000 2.889 244 T HA 0.494 4.844 4.350 0.000 0.000 0.315 244 T C 1.349 176.087 174.700 0.064 0.000 1.291 244 T CA 0.245 62.385 62.100 0.066 0.000 1.028 244 T CB 1.257 70.180 68.868 0.091 0.000 1.235 244 T HN 0.588 nan 8.240 nan 0.000 0.491 245 G N 1.268 110.105 108.800 0.061 0.000 2.440 245 G HA2 -0.004 3.957 3.960 0.000 0.000 0.218 245 G HA3 -0.004 3.957 3.960 0.000 0.000 0.218 245 G C 0.567 175.501 174.900 0.057 0.000 1.154 245 G CA 1.104 46.234 45.100 0.050 0.000 0.767 245 G HN 0.721 nan 8.290 nan 0.000 0.552 246 T N 2.605 117.214 114.554 0.091 0.000 3.401 246 T HA 0.391 4.741 4.350 0.000 0.000 0.341 246 T C -2.744 172.074 174.700 0.196 0.000 1.674 246 T CA -0.946 61.227 62.100 0.122 0.000 1.600 246 T CB 2.102 71.006 68.868 0.060 0.000 0.974 246 T HN 0.108 nan 8.240 nan 0.000 0.672 247 P HA 0.361 nan 4.420 nan 0.000 0.271 247 P C -0.772 176.588 177.300 0.100 0.000 1.216 247 P CA -0.273 62.894 63.100 0.112 0.000 0.776 247 P CB 1.272 33.017 31.700 0.074 0.000 0.881 248 V N 3.780 123.740 119.914 0.076 0.000 2.525 248 V HA 0.161 4.281 4.120 0.000 0.000 0.299 248 V C 0.699 176.810 176.094 0.029 0.000 1.034 248 V CA -0.989 61.336 62.300 0.042 0.000 0.863 248 V CB 1.868 33.688 31.823 -0.006 0.000 0.999 248 V HN 0.502 nan 8.190 nan 0.000 0.423 249 V N 1.770 121.697 119.914 0.022 0.000 3.139 249 V HA 0.685 4.805 4.120 0.000 0.000 0.307 249 V C 1.231 177.338 176.094 0.022 0.000 1.095 249 V CA 0.631 62.942 62.300 0.019 0.000 1.160 249 V CB 0.341 32.170 31.823 0.009 0.000 1.003 249 V HN 1.935 nan 8.190 nan 0.000 0.489 250 G N 1.564 110.383 108.800 0.032 0.000 2.212 250 G HA2 0.005 3.965 3.960 0.000 0.000 0.255 250 G HA3 0.005 3.965 3.960 0.000 0.000 0.255 250 G C 0.400 175.335 174.900 0.058 0.000 1.062 250 G CA 0.169 45.294 45.100 0.041 0.000 0.815 250 G HN 1.777 nan 8.290 nan 0.000 0.497 251 G N -1.236 107.616 108.800 0.087 0.000 2.532 251 G HA2 0.681 4.641 3.960 0.000 0.000 0.291 251 G HA3 0.681 4.641 3.960 0.000 0.000 0.291 251 G C 0.528 175.512 174.900 0.141 0.000 1.349 251 G CA -1.076 44.087 45.100 0.105 0.000 1.038 251 G HN 0.673 nan 8.290 nan 0.000 0.518 252 L N 0.656 121.957 121.223 0.130 0.000 2.461 252 L HA 0.222 4.562 4.340 0.000 0.000 0.272 252 L C 1.373 178.330 176.870 0.144 0.000 1.197 252 L CA -0.379 54.526 54.840 0.108 0.000 0.836 252 L CB 0.876 42.982 42.059 0.080 0.000 1.105 252 L HN 0.650 nan 8.230 nan 0.000 0.477 253 S N 1.251 116.984 115.700 0.055 0.000 2.655 253 S HA 0.060 4.530 4.470 0.000 0.000 0.265 253 S C 0.814 175.128 174.600 -0.478 0.000 1.240 253 S CA -0.419 57.700 58.200 -0.134 0.000 0.986 253 S CB 0.512 63.684 63.200 -0.046 0.000 0.985 253 S HN 0.571 nan 8.310 nan 0.000 0.562 254 Y N 1.515 121.018 120.300 -1.328 0.000 2.145 254 Y HA -0.109 4.440 4.550 -0.000 0.000 0.286 254 Y C 2.566 178.258 175.900 -0.347 0.000 1.145 254 Y CA 1.856 59.460 58.100 -0.828 0.000 1.148 254 Y CB -0.323 37.610 38.460 -0.878 0.000 0.981 254 Y HN 0.687 nan 8.280 nan 0.000 0.507 255 R N 0.244 120.636 120.500 -0.181 0.000 2.083 255 R HA -0.187 4.153 4.340 0.000 0.000 0.237 255 R C 2.197 178.444 176.300 -0.088 0.000 1.137 255 R CA 2.044 58.085 56.100 -0.098 0.000 0.951 255 R CB -0.356 29.936 30.300 -0.014 0.000 0.851 255 R HN 0.498 nan 8.270 nan 0.000 0.434 256 E N -0.514 119.640 120.200 -0.077 0.000 2.110 256 E HA -0.127 4.223 4.350 0.000 0.000 0.193 256 E C 2.102 178.717 176.600 0.026 0.000 0.988 256 E CA 1.043 57.439 56.400 -0.007 0.000 0.804 256 E CB -0.163 29.529 29.700 -0.013 0.000 0.745 256 E HN 0.511 nan 8.360 nan 0.000 0.458 257 G N 1.248 110.024 108.800 -0.038 0.000 2.418 257 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 257 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 257 G C 1.564 176.443 174.900 -0.035 0.000 1.158 257 G CA 0.398 45.528 45.100 0.050 0.000 0.771 257 G HN 0.093 nan 8.290 nan 0.000 0.545 258 L N -1.125 119.976 121.223 -0.204 0.000 2.141 258 L HA -0.004 4.336 4.340 0.000 0.000 0.209 258 L C 2.547 179.378 176.870 -0.066 0.000 1.094 258 L CA 0.769 55.488 54.840 -0.201 0.000 0.763 258 L CB -0.350 41.526 42.059 -0.306 0.000 0.908 258 L HN 0.274 nan 8.230 nan 0.000 0.437 259 Y N 0.846 121.088 120.300 -0.097 0.000 2.145 259 Y HA -0.250 4.300 4.550 0.001 0.000 0.286 259 Y C 2.378 178.266 175.900 -0.021 0.000 1.145 259 Y CA 1.446 59.516 58.100 -0.050 0.000 1.148 259 Y CB -0.123 38.305 38.460 -0.053 0.000 0.981 259 Y HN 0.004 nan 8.280 nan 0.000 0.507 260 I N -0.340 120.251 120.570 0.034 0.000 2.118 260 I HA -0.399 3.771 4.170 0.000 0.000 0.241 260 I C 2.485 178.589 176.117 -0.022 0.000 1.070 260 I CA 2.209 63.507 61.300 -0.004 0.000 1.327 260 I CB -0.870 37.172 38.000 0.070 0.000 1.034 260 I HN 0.369 nan 8.210 nan 0.000 0.405 261 T N -1.923 112.630 114.554 -0.002 0.000 2.821 261 T HA -0.146 4.204 4.350 0.000 0.000 0.267 261 T C 1.618 176.286 174.700 -0.054 0.000 1.046 261 T CA 1.175 63.256 62.100 -0.031 0.000 1.139 261 T CB -0.448 68.366 68.868 -0.091 0.000 0.871 261 T HN 0.413 nan 8.240 nan 0.000 0.454 262 E N 0.840 120.976 120.200 -0.106 0.000 2.072 262 E HA -0.119 4.231 4.350 0.000 0.000 0.191 262 E C 2.535 179.105 176.600 -0.051 0.000 0.985 262 E CA 1.045 57.396 56.400 -0.082 0.000 0.801 262 E CB -0.047 29.564 29.700 -0.149 0.000 0.750 262 E HN 0.475 nan 8.360 nan 0.000 0.452 263 E N 0.685 120.783 120.200 -0.170 0.000 2.106 263 E HA -0.131 4.219 4.350 0.000 0.000 0.192 263 E C 2.147 178.832 176.600 0.142 0.000 0.984 263 E CA 0.673 57.053 56.400 -0.034 0.000 0.806 263 E CB -0.107 29.554 29.700 -0.065 0.000 0.750 263 E HN 0.353 nan 8.360 nan 0.000 0.458 264 I N 0.384 121.052 120.570 0.164 0.000 2.315 264 I HA -0.284 3.886 4.170 0.000 0.000 0.248 264 I C 2.462 178.568 176.117 -0.018 0.000 1.117 264 I CA 0.976 62.360 61.300 0.140 0.000 1.404 264 I CB -0.337 37.732 38.000 0.115 0.000 1.071 264 I HN 0.089 nan 8.210 nan 0.000 0.419 265 Y N 2.329 122.569 120.300 -0.100 0.000 2.128 265 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 265 Y C 2.375 178.232 175.900 -0.071 0.000 1.154 265 Y CA 1.663 59.700 58.100 -0.105 0.000 1.149 265 Y CB -0.334 38.068 38.460 -0.098 0.000 0.976 265 Y HN -0.038 nan 8.280 nan 0.000 0.505 266 K N -0.420 119.831 120.400 -0.248 0.000 2.281 266 K HA -0.150 4.170 4.320 0.000 0.000 0.203 266 K C 2.057 178.452 176.600 -0.341 0.000 1.046 266 K CA 1.687 57.787 56.287 -0.312 0.000 0.938 266 K CB -0.363 32.079 32.500 -0.095 0.000 0.737 266 K HN 0.611 nan 8.250 nan 0.000 0.458 267 T N -2.620 111.721 114.554 -0.356 0.000 2.915 267 T HA -0.028 4.322 4.350 0.000 0.000 0.269 267 T C 1.642 176.161 174.700 -0.301 0.000 1.071 267 T CA 0.996 62.859 62.100 -0.396 0.000 1.132 267 T CB -0.321 68.221 68.868 -0.543 0.000 0.878 267 T HN 0.357 nan 8.240 nan 0.000 0.479 268 G N 1.065 109.679 108.800 -0.311 0.000 2.155 268 G HA2 -0.231 3.729 3.960 0.000 0.000 0.257 268 G HA3 -0.231 3.729 3.960 0.000 0.000 0.257 268 G C 0.587 175.406 174.900 -0.136 0.000 0.983 268 G CA 0.511 45.473 45.100 -0.230 0.000 0.676 268 G HN 0.599 nan 8.290 nan 0.000 0.528 269 L N -0.573 120.562 121.223 -0.146 0.000 2.693 269 L HA 0.416 4.756 4.340 0.000 0.000 0.235 269 L C 1.255 178.095 176.870 -0.051 0.000 1.127 269 L CA -0.599 54.184 54.840 -0.096 0.000 0.914 269 L CB 0.264 42.253 42.059 -0.117 0.000 1.193 269 L HN 0.258 nan 8.230 nan 0.000 0.502 270 L N -0.130 121.063 121.223 -0.049 0.000 2.584 270 L HA -0.067 4.273 4.340 0.000 0.000 0.272 270 L C 1.094 177.977 176.870 0.022 0.000 1.195 270 L CA 0.934 55.758 54.840 -0.026 0.000 0.920 270 L CB 1.008 43.009 42.059 -0.097 0.000 1.173 270 L HN -0.026 nan 8.230 nan 0.000 0.489 271 S N 2.455 118.191 115.700 0.061 0.000 2.619 271 S HA 0.484 4.954 4.470 0.000 0.000 0.238 271 S C 0.345 174.916 174.600 -0.049 0.000 1.068 271 S CA 0.283 58.525 58.200 0.069 0.000 0.926 271 S CB 0.145 63.435 63.200 0.150 0.000 0.864 271 S HN 0.904 nan 8.310 nan 0.000 0.493 272 G N 1.094 109.889 108.800 -0.008 0.000 2.719 272 G HA2 0.623 4.583 3.960 0.000 0.000 0.298 272 G HA3 0.623 4.583 3.960 0.000 0.000 0.298 272 G C -2.101 172.593 174.900 -0.343 0.000 1.411 272 G CA -0.408 44.566 45.100 -0.209 0.000 0.991 272 G HN 0.294 nan 8.290 nan 0.000 0.509 273 L N 1.373 122.440 121.223 -0.259 0.000 2.422 273 L HA 0.593 4.933 4.340 0.000 0.000 0.264 273 L C -1.557 175.244 176.870 -0.116 0.000 0.984 273 L CA -0.884 53.827 54.840 -0.216 0.000 0.819 273 L CB 2.589 44.605 42.059 -0.073 0.000 1.330 273 L HN 0.453 nan 8.230 nan 0.000 0.410 274 D N 5.155 125.507 120.400 -0.080 0.000 2.649 274 D HA 0.451 5.091 4.640 0.000 0.000 0.249 274 D C -0.577 175.708 176.300 -0.025 0.000 1.112 274 D CA -0.231 53.768 54.000 -0.003 0.000 0.850 274 D CB 2.997 43.832 40.800 0.059 0.000 1.399 274 D HN 0.200 nan 8.370 nan 0.000 0.503 275 I N 3.140 123.691 120.570 -0.032 0.000 2.464 275 I HA 0.254 4.424 4.170 0.000 0.000 0.277 275 I C -0.254 175.825 176.117 -0.062 0.000 1.040 275 I CA -0.421 60.846 61.300 -0.055 0.000 1.153 275 I CB 0.512 38.474 38.000 -0.063 0.000 1.274 275 I HN 0.169 nan 8.210 nan 0.000 0.469 276 M N 4.388 123.915 119.600 -0.121 0.000 2.705 276 M HA 0.470 4.950 4.480 0.000 0.000 0.311 276 M C 0.766 177.014 176.300 -0.087 0.000 1.214 276 M CA -0.421 54.789 55.300 -0.151 0.000 0.920 276 M CB 1.007 33.363 32.600 -0.406 0.000 1.687 276 M HN 0.310 nan 8.290 nan 0.000 0.481 277 E N -1.082 119.098 120.200 -0.035 0.000 3.070 277 E HA -0.117 4.234 4.350 0.000 0.000 0.285 277 E C -0.894 175.727 176.600 0.035 0.000 0.972 277 E CA 0.291 56.703 56.400 0.020 0.000 0.915 277 E CB -2.271 27.454 29.700 0.043 0.000 1.466 277 E HN 0.509 nan 8.360 nan 0.000 0.432 278 V N 1.768 121.697 119.914 0.026 0.000 2.405 278 V HA 0.137 4.257 4.120 0.000 0.000 0.264 278 V C 0.760 176.874 176.094 0.033 0.000 1.048 278 V CA 0.130 62.448 62.300 0.031 0.000 0.966 278 V CB 0.639 32.474 31.823 0.020 0.000 1.015 278 V HN 0.212 nan 8.190 nan 0.000 0.477 279 N N 6.283 125.004 118.700 0.035 0.000 2.626 279 N HA 0.351 5.091 4.740 0.000 0.000 0.242 279 N C -2.041 173.485 175.510 0.027 0.000 1.005 279 N CA -1.726 51.342 53.050 0.030 0.000 0.905 279 N CB 1.999 40.504 38.487 0.030 0.000 1.128 279 N HN 0.271 nan 8.380 nan 0.000 0.512 280 P HA -0.114 nan 4.420 nan 0.000 0.225 280 P C 1.049 178.359 177.300 0.017 0.000 1.148 280 P CA 1.103 64.216 63.100 0.021 0.000 0.779 280 P CB 0.144 31.856 31.700 0.020 0.000 0.780 281 T N -4.368 110.196 114.554 0.017 0.000 3.081 281 T HA 0.099 4.449 4.350 0.000 0.000 0.255 281 T C 1.270 175.978 174.700 0.013 0.000 1.113 281 T CA 0.326 62.434 62.100 0.013 0.000 1.082 281 T CB -0.784 68.091 68.868 0.011 0.000 0.939 281 T HN 0.063 nan 8.240 nan 0.000 0.506 282 L N 1.365 122.598 121.223 0.017 0.000 2.653 282 L HA 0.405 4.745 4.340 0.000 0.000 0.231 282 L C 1.315 178.195 176.870 0.018 0.000 1.153 282 L CA -0.587 54.264 54.840 0.018 0.000 0.933 282 L CB -0.290 41.783 42.059 0.023 0.000 1.175 282 L HN 0.343 nan 8.230 nan 0.000 0.473 283 G N -0.088 108.722 108.800 0.016 0.000 2.390 283 G HA2 0.143 4.103 3.960 0.000 0.000 0.270 283 G HA3 0.143 4.103 3.960 0.000 0.000 0.270 283 G C 0.611 175.516 174.900 0.009 0.000 1.211 283 G CA -0.365 44.744 45.100 0.014 0.000 0.842 283 G HN 0.156 nan 8.290 nan 0.000 0.519 284 K N -0.113 120.291 120.400 0.006 0.000 2.283 284 K HA 0.006 4.326 4.320 0.000 0.000 0.202 284 K C 1.255 177.856 176.600 0.001 0.000 1.048 284 K CA 1.330 57.619 56.287 0.003 0.000 0.948 284 K CB 0.054 32.554 32.500 -0.001 0.000 0.742 284 K HN 0.704 nan 8.250 nan 0.000 0.458 285 T N -4.716 109.839 114.554 0.001 0.000 2.816 285 T HA 0.248 4.598 4.350 0.000 0.000 0.299 285 T C -2.593 172.108 174.700 0.003 0.000 1.230 285 T CA -1.747 60.353 62.100 0.000 0.000 1.007 285 T CB 1.883 70.749 68.868 -0.003 0.000 1.289 285 T HN -0.349 nan 8.240 nan 0.000 0.508 286 P HA -0.053 nan 4.420 nan 0.000 0.217 286 P C 1.525 178.828 177.300 0.004 0.000 1.150 286 P CA 0.668 63.770 63.100 0.004 0.000 0.832 286 P CB 0.154 31.856 31.700 0.003 0.000 0.787 287 E N 0.603 120.804 120.200 0.001 0.000 2.110 287 E HA -0.228 4.122 4.350 0.000 0.000 0.193 287 E C 1.665 178.267 176.600 0.003 0.000 0.988 287 E CA 1.335 57.735 56.400 0.000 0.000 0.804 287 E CB -0.259 29.438 29.700 -0.005 0.000 0.745 287 E HN 0.352 nan 8.360 nan 0.000 0.458 288 E N -0.095 120.106 120.200 0.003 0.000 2.150 288 E HA -0.116 4.235 4.350 0.000 0.000 0.193 288 E C 2.207 178.817 176.600 0.017 0.000 0.985 288 E CA 1.023 57.427 56.400 0.007 0.000 0.814 288 E CB 0.177 29.879 29.700 0.004 0.000 0.752 288 E HN 0.142 nan 8.360 nan 0.000 0.466 289 V N 0.964 120.888 119.914 0.015 0.000 2.323 289 V HA -0.197 3.923 4.120 0.000 0.000 0.244 289 V C 2.313 178.420 176.094 0.021 0.000 1.041 289 V CA 1.953 64.265 62.300 0.020 0.000 1.025 289 V CB -0.626 31.207 31.823 0.016 0.000 0.656 289 V HN 0.276 nan 8.190 nan 0.000 0.451 290 T N -0.297 114.267 114.554 0.016 0.000 2.720 290 T HA -0.247 4.103 4.350 0.000 0.000 0.268 290 T C 2.052 176.765 174.700 0.022 0.000 1.037 290 T CA 1.800 63.909 62.100 0.015 0.000 1.144 290 T CB -0.272 68.601 68.868 0.009 0.000 0.864 290 T HN 0.352 nan 8.240 nan 0.000 0.444 291 R N 0.418 120.932 120.500 0.023 0.000 2.073 291 R HA -0.122 4.218 4.340 0.000 0.000 0.234 291 R C 2.423 178.762 176.300 0.065 0.000 1.134 291 R CA 1.811 57.932 56.100 0.036 0.000 0.952 291 R CB -0.518 29.800 30.300 0.030 0.000 0.850 291 R HN 0.326 nan 8.270 nan 0.000 0.433 292 T N 0.393 114.983 114.554 0.060 0.000 2.737 292 T HA -0.088 4.262 4.350 0.000 0.000 0.265 292 T C 1.872 176.604 174.700 0.052 0.000 1.038 292 T CA 1.416 63.559 62.100 0.070 0.000 1.144 292 T CB -0.163 68.740 68.868 0.058 0.000 0.866 292 T HN 0.035 nan 8.240 nan 0.000 0.434 293 V N 2.568 122.504 119.914 0.036 0.000 2.295 293 V HA -0.173 3.947 4.120 0.000 0.000 0.246 293 V C 2.451 178.559 176.094 0.025 0.000 1.049 293 V CA 1.512 63.827 62.300 0.023 0.000 1.024 293 V CB -0.661 31.173 31.823 0.019 0.000 0.648 293 V HN 0.423 nan 8.190 nan 0.000 0.447 294 N N 0.131 118.853 118.700 0.036 0.000 2.166 294 N HA -0.142 4.598 4.740 0.000 0.000 0.186 294 N C 1.914 177.470 175.510 0.077 0.000 1.019 294 N CA 1.954 55.031 53.050 0.045 0.000 0.856 294 N CB -0.658 37.852 38.487 0.040 0.000 0.993 294 N HN 0.458 nan 8.380 nan 0.000 0.426 295 T N 0.863 115.483 114.554 0.111 0.000 2.746 295 T HA -0.039 4.311 4.350 0.000 0.000 0.267 295 T C 1.960 176.660 174.700 0.000 0.000 1.039 295 T CA 1.357 63.557 62.100 0.167 0.000 1.142 295 T CB -0.342 68.657 68.868 0.218 0.000 0.866 295 T HN 0.342 nan 8.240 nan 0.000 0.444 296 A N 0.887 123.687 122.820 -0.033 0.000 1.933 296 A HA -0.047 4.273 4.320 0.000 0.000 0.218 296 A C 2.574 180.094 177.584 -0.107 0.000 1.175 296 A CA 1.297 53.265 52.037 -0.115 0.000 0.628 296 A CB -0.991 17.966 19.000 -0.072 0.000 0.814 296 A HN 0.355 nan 8.150 nan 0.000 0.444 297 V N -0.220 119.668 119.914 -0.045 0.000 2.343 297 V HA -0.238 3.882 4.120 0.000 0.000 0.247 297 V C 3.062 179.131 176.094 -0.041 0.000 1.051 297 V CA 1.912 64.194 62.300 -0.031 0.000 1.036 297 V CB -1.171 30.650 31.823 -0.004 0.000 0.654 297 V HN 0.619 nan 8.190 nan 0.000 0.451 298 A N -0.274 122.529 122.820 -0.027 0.000 1.902 298 A HA -0.170 4.150 4.320 0.000 0.000 0.217 298 A C 2.206 179.711 177.584 -0.133 0.000 1.181 298 A CA 1.827 53.842 52.037 -0.038 0.000 0.623 298 A CB -0.552 18.476 19.000 0.047 0.000 0.818 298 A HN 0.505 nan 8.150 nan 0.000 0.443 299 L N -0.755 120.339 121.223 -0.215 0.000 2.046 299 L HA -0.171 4.169 4.340 0.000 0.000 0.208 299 L C 2.814 179.535 176.870 -0.249 0.000 1.077 299 L CA 1.776 56.425 54.840 -0.319 0.000 0.747 299 L CB -0.889 40.831 42.059 -0.565 0.000 0.896 299 L HN 0.355 nan 8.230 nan 0.000 0.432 300 T N 0.203 114.652 114.554 -0.176 0.000 2.708 300 T HA -0.152 4.198 4.350 0.000 0.000 0.266 300 T C 1.969 176.672 174.700 0.006 0.000 1.037 300 T CA 1.217 63.273 62.100 -0.075 0.000 1.146 300 T CB -0.289 68.579 68.868 -0.000 0.000 0.865 300 T HN 0.182 nan 8.240 nan 0.000 0.435 301 L N 0.928 122.151 121.223 0.000 0.000 2.079 301 L HA -0.120 4.220 4.340 0.000 0.000 0.210 301 L C 2.884 179.718 176.870 -0.060 0.000 1.081 301 L CA 1.055 55.910 54.840 0.025 0.000 0.752 301 L CB -0.643 41.413 42.059 -0.004 0.000 0.896 301 L HN 0.289 nan 8.230 nan 0.000 0.433 302 S N -0.761 114.861 115.700 -0.129 0.000 2.368 302 S HA -0.219 4.251 4.470 0.000 0.000 0.225 302 S C 2.128 176.588 174.600 -0.234 0.000 1.030 302 S CA 1.519 59.612 58.200 -0.179 0.000 0.999 302 S CB -0.324 62.772 63.200 -0.173 0.000 0.844 302 S HN 0.531 nan 8.310 nan 0.000 0.459 303 C N 0.572 119.688 119.300 -0.308 0.000 2.409 303 C HA 0.044 4.504 4.460 0.000 0.000 0.284 303 C C 1.355 175.938 174.990 -0.679 0.000 1.354 303 C CA 0.344 59.057 59.018 -0.508 0.000 1.787 303 C CB -1.706 25.564 27.740 -0.784 0.000 1.900 303 C HN 0.625 nan 8.230 nan 0.000 0.520 304 F N 0.094 119.952 119.950 -0.154 0.000 2.850 304 F HA 0.436 4.963 4.527 0.000 0.000 0.306 304 F C 1.519 177.202 175.800 -0.196 0.000 1.162 304 F CA 0.493 58.383 58.000 -0.183 0.000 1.327 304 F CB -0.318 38.452 39.000 -0.384 0.000 0.953 304 F HN 0.264 nan 8.300 nan 0.000 0.507 305 G N -0.605 107.737 108.800 -0.764 0.000 2.307 305 G HA2 -0.242 3.718 3.960 0.000 0.000 0.210 305 G HA3 -0.242 3.718 3.960 0.000 0.000 0.210 305 G C 0.476 175.051 174.900 -0.542 0.000 1.005 305 G CA -0.257 44.175 45.100 -1.112 0.000 0.634 305 G HN 0.182 nan 8.290 nan 0.000 0.496 306 T N 3.161 117.545 114.554 -0.283 0.000 2.829 306 T HA 0.437 4.787 4.350 0.000 0.000 0.293 306 T C 0.245 174.850 174.700 -0.160 0.000 0.970 306 T CA 0.679 62.684 62.100 -0.159 0.000 1.168 306 T CB 0.748 69.563 68.868 -0.088 0.000 0.911 306 T HN 0.406 nan 8.240 nan 0.000 0.535 307 K N 2.726 123.062 120.400 -0.107 0.000 2.259 307 K HA 0.394 4.714 4.320 0.000 0.000 0.249 307 K C 1.058 177.643 176.600 -0.026 0.000 0.942 307 K CA -0.985 55.264 56.287 -0.064 0.000 0.816 307 K CB 1.943 34.421 32.500 -0.038 0.000 1.155 307 K HN 0.385 nan 8.250 nan 0.000 0.428 308 R N 1.216 121.711 120.500 -0.007 0.000 2.148 308 R HA -0.141 4.199 4.340 0.000 0.000 0.223 308 R C 1.627 177.938 176.300 0.018 0.000 1.088 308 R CA 1.509 57.617 56.100 0.014 0.000 0.985 308 R CB 0.070 30.389 30.300 0.031 0.000 0.880 308 R HN 0.716 nan 8.270 nan 0.000 0.451 309 E N -0.017 120.195 120.200 0.020 0.000 2.347 309 E HA 0.044 4.394 4.350 0.000 0.000 0.196 309 E C 0.619 177.228 176.600 0.014 0.000 1.008 309 E CA 0.545 56.958 56.400 0.021 0.000 0.852 309 E CB 0.213 29.931 29.700 0.030 0.000 0.783 309 E HN 0.224 nan 8.360 nan 0.000 0.505 310 G N 0.002 108.807 108.800 0.008 0.000 2.423 310 G HA2 -0.071 3.889 3.960 0.000 0.000 0.684 310 G HA3 -0.071 3.889 3.960 0.000 0.000 0.684 310 G C -1.606 173.302 174.900 0.013 0.000 1.309 310 G CA -0.437 44.666 45.100 0.004 0.000 0.950 310 G HN 0.158 nan 8.290 nan 0.000 0.587 311 N N 0.188 118.896 118.700 0.013 0.000 2.396 311 N HA 0.633 5.373 4.740 0.000 0.000 0.275 311 N C -1.211 174.327 175.510 0.047 0.000 1.218 311 N CA -0.514 52.542 53.050 0.010 0.000 0.812 311 N CB 2.247 40.718 38.487 -0.027 0.000 1.592 311 N HN 1.008 nan 8.380 nan 0.000 0.480 312 H N -1.203 117.844 119.070 -0.039 0.000 3.046 312 H HA 0.352 4.908 4.556 -0.000 0.000 0.361 312 H C -1.264 174.141 175.328 0.128 0.000 1.235 312 H CA -0.645 55.386 56.048 -0.028 0.000 1.146 312 H CB 1.526 31.157 29.762 -0.218 0.000 1.859 312 H HN 0.269 nan 8.280 nan 0.000 0.548 313 K N 2.741 123.321 120.400 0.300 0.000 2.326 313 K HA 0.212 4.532 4.320 0.000 0.000 0.275 313 K C -2.186 174.503 176.600 0.148 0.000 1.018 313 K CA -1.370 55.010 56.287 0.156 0.000 0.962 313 K CB 0.612 33.211 32.500 0.165 0.000 0.953 313 K HN 0.437 nan 8.250 nan 0.000 0.475 314 P HA -0.013 nan 4.420 nan 0.000 0.274 314 P C -0.913 176.420 177.300 0.056 0.000 1.246 314 P CA -0.047 63.076 63.100 0.038 0.000 0.795 314 P CB 0.453 32.146 31.700 -0.011 0.000 1.006 315 E N -1.471 118.765 120.200 0.059 0.000 2.269 315 E HA -0.151 4.199 4.350 0.000 0.000 0.223 315 E C -0.758 175.839 176.600 -0.004 0.000 1.244 315 E CA 0.712 57.129 56.400 0.027 0.000 0.713 315 E CB -1.933 27.770 29.700 0.006 0.000 1.178 315 E HN 0.460 nan 8.360 nan 0.000 0.370 316 T N 0.578 115.135 114.554 0.005 0.000 3.170 316 T HA 0.177 4.527 4.350 0.000 0.000 0.315 316 T C -0.934 173.679 174.700 -0.145 0.000 0.967 316 T CA -0.801 61.209 62.100 -0.149 0.000 1.024 316 T CB 1.203 69.881 68.868 -0.317 0.000 1.018 316 T HN 0.114 nan 8.240 nan 0.000 0.449 317 D N 1.864 122.186 120.400 -0.129 0.000 2.483 317 D HA 0.232 4.872 4.640 0.000 0.000 0.220 317 D C 0.573 176.830 176.300 -0.072 0.000 1.173 317 D CA -0.367 53.607 54.000 -0.042 0.000 0.964 317 D CB 0.182 40.970 40.800 -0.020 0.000 1.046 317 D HN 0.497 nan 8.370 nan 0.000 0.517 318 Y N 1.824 122.120 120.300 -0.007 0.000 2.384 318 Y HA -0.076 4.474 4.550 0.000 0.000 0.289 318 Y C 1.112 177.003 175.900 -0.015 0.000 1.152 318 Y CA 0.528 58.622 58.100 -0.011 0.000 1.258 318 Y CB -0.085 38.360 38.460 -0.026 0.000 0.979 318 Y HN 0.345 nan 8.280 nan 0.000 0.549 319 L N 0.000 121.290 121.223 0.112 0.000 2.949 319 L HA 0.000 4.340 4.340 0.000 0.000 0.249 319 L CA 0.000 54.876 54.840 0.059 0.000 0.813 319 L CB 0.000 42.083 42.059 0.040 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502