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_C 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 0.161 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 -0.088 63.064 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 1.121 121.672 120.570 -0.032 0.000 2.509 8 I HA 0.341 4.511 4.170 0.000 0.000 0.293 8 I C 0.168 176.216 176.117 -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 39.677 38.000 -0.456 0.000 1.267 8 I HN 0.329 nan 8.210 nan 0.000 0.430 9 E N 7.072 127.218 120.200 -0.089 0.000 2.220 9 E HA 0.458 4.809 4.350 0.000 0.000 0.256 9 E C -1.291 175.285 176.600 -0.040 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 0.236 4.407 4.170 0.000 0.000 0.288 10 I C -0.148 175.985 176.117 0.026 0.000 1.051 10 I CA -0.235 61.056 61.300 -0.015 0.000 1.375 10 I CB 0.655 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 5.886 126.461 120.570 0.008 0.000 2.411 11 I HA 0.336 4.506 4.170 0.000 0.000 0.284 11 I C 0.571 176.707 176.117 0.031 0.000 1.012 11 I CA -0.454 60.844 61.300 -0.003 0.000 1.119 11 I CB 1.694 39.639 38.000 -0.092 0.000 1.261 11 I HN 0.584 nan 8.210 nan 0.000 0.448 12 G N 4.374 113.207 108.800 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 4.574 127.505 122.820 0.185 0.000 3.105 13 A HA 0.601 4.921 4.320 0.000 0.000 0.336 13 A C -2.227 175.599 177.584 0.403 0.000 1.042 13 A CA -1.266 50.990 52.037 0.364 0.000 0.851 13 A CB 1.040 20.214 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 -1.043 176.530 177.300 0.455 0.000 1.688 14 P CA 0.403 63.696 63.100 0.321 0.000 1.162 14 P CB -0.449 31.381 31.700 0.216 0.000 1.870 15 F N 2.571 122.602 119.950 0.134 0.000 2.556 15 F HA 0.388 4.907 4.527 -0.014 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 2.298 41.106 39.000 -0.320 0.000 1.190 15 F HN 0.109 nan 8.300 nan 0.000 0.448 16 S N 2.068 117.435 115.700 -0.554 0.000 2.847 16 S HA 0.188 4.658 4.470 0.000 0.000 0.254 16 S C 0.910 175.219 174.600 -0.486 0.000 1.039 16 S CA -0.391 57.597 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 2.202 121.978 120.400 -1.041 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 1.069 56.995 56.287 -0.602 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 -0.137 108.624 108.800 -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 -0.664 119.122 119.800 -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 2.475 31.205 28.738 -0.014 0.000 1.377 19 Q HN -0.047 nan 8.270 nan 0.000 0.452 20 P HA -0.062 nan 4.420 nan 0.000 0.220 20 P C -0.206 177.082 177.300 -0.021 0.000 1.152 20 P CA 1.044 64.136 63.100 -0.014 0.000 0.812 20 P CB 0.651 32.347 31.700 -0.006 0.000 0.792 21 R N -0.352 120.136 120.500 -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 1.212 31.507 30.300 -0.009 0.000 1.141 21 R HN -0.019 nan 8.270 nan 0.000 0.494 22 G N -1.345 107.437 108.800 -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 0.420 175.309 174.900 -0.018 0.000 1.238 22 G CA -0.023 45.056 45.100 -0.036 0.000 0.994 22 G HN 0.681 nan 8.290 nan 0.000 0.493 23 G N -2.066 106.726 108.800 -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 1.363 176.270 174.900 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 2.700 65.015 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 0.071 0.000 1.008 25 E CA 0.997 57.439 56.400 0.070 0.000 0.852 25 E CB -0.321 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 0.162 32.679 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 -1.037 173.887 174.900 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 2.085 65.212 63.100 0.045 0.000 0.853 28 P CB -0.153 31.586 31.700 0.065 0.000 0.788 29 A N -0.004 122.836 122.820 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 2.292 54.344 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 -0.330 122.503 122.820 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 18.374 19.000 0.019 0.000 0.818 30 A HN 0.486 nan 8.150 nan 0.000 0.445 31 L N -1.234 119.997 121.223 0.014 0.000 2.046 31 L HA -0.175 4.165 4.340 0.000 0.000 0.208 31 L C 2.894 179.767 176.870 0.006 0.000 1.077 31 L CA 1.399 56.244 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 0.060 120.565 120.500 0.008 0.000 2.092 32 R HA -0.173 4.167 4.340 0.000 0.000 0.231 32 R C 2.287 178.589 176.300 0.004 0.000 1.119 32 R CA 1.064 57.167 56.100 0.004 0.000 0.970 32 R CB -0.222 30.081 30.300 0.006 0.000 0.864 32 R HN 0.098 nan 8.270 nan 0.000 0.440 33 K N 1.261 121.664 120.400 0.006 0.000 2.152 33 K HA -0.105 4.216 4.320 0.000 0.000 0.206 33 K C 1.579 178.182 176.600 0.005 0.000 1.048 33 K CA 1.664 57.954 56.287 0.006 0.000 0.933 33 K CB -0.183 32.322 32.500 0.008 0.000 0.721 33 K HN 0.155 nan 8.250 nan 0.000 0.447 34 A N -0.541 122.283 122.820 0.005 0.000 2.235 34 A HA 0.274 4.594 4.320 0.000 0.000 0.208 34 A C 1.223 178.809 177.584 0.004 0.000 1.172 34 A CA 0.676 52.716 52.037 0.006 0.000 0.786 34 A CB -0.702 18.302 19.000 0.007 0.000 0.804 34 A HN 0.549 nan 8.150 nan 0.000 0.479 35 G N -1.104 107.697 108.800 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 0.676 175.574 174.900 -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 0.365 121.585 121.223 -0.004 0.000 1.990 36 L HA -0.044 4.296 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 3.004 57.839 54.840 -0.008 0.000 0.755 36 L CB -0.892 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 -0.104 119.798 119.914 -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 2.065 64.347 62.300 -0.029 0.000 1.018 37 V CB -0.833 30.976 31.823 -0.023 0.000 0.641 37 V HN 0.455 nan 8.190 nan 0.000 0.445 38 E N 0.225 120.416 120.200 -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 1.269 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 1.128 122.340 121.223 -0.019 0.000 2.131 40 L HA -0.177 4.163 4.340 0.000 0.000 0.210 40 L C 1.984 178.837 176.870 -0.028 0.000 1.092 40 L CA 1.242 56.058 54.840 -0.039 0.000 0.759 40 L CB -0.173 41.823 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 1.484 178.089 176.600 0.008 0.000 1.042 41 K CA 0.745 57.027 56.287 -0.009 0.000 0.958 41 K CB 0.047 32.540 32.500 -0.012 0.000 0.766 41 K HN 0.417 nan 8.250 nan 0.000 0.474 42 E N 0.538 120.746 120.200 0.012 0.000 2.478 42 E HA -0.047 4.303 4.350 0.000 0.000 0.194 42 E C 0.803 177.422 176.600 0.031 0.000 1.045 42 E CA 0.373 56.785 56.400 0.020 0.000 0.868 42 E CB 0.279 29.990 29.700 0.018 0.000 0.885 42 E HN 0.335 nan 8.360 nan 0.000 0.505 43 T N -0.758 113.825 114.554 0.048 0.000 2.793 43 T HA 0.025 4.375 4.350 0.000 0.000 0.299 43 T C 1.175 175.926 174.700 0.085 0.000 1.038 43 T CA -0.467 61.684 62.100 0.087 0.000 0.948 43 T CB 0.823 69.794 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 0.037 4.387 4.350 0.000 0.000 0.196 44 E C -0.561 175.975 176.600 -0.107 0.000 1.066 44 E CA 0.035 56.418 56.400 -0.028 0.000 0.871 44 E CB -0.317 29.326 29.700 -0.096 0.000 0.863 44 E HN 0.644 nan 8.360 nan 0.000 0.520 45 Y N 1.313 121.613 120.300 -0.001 0.000 2.376 45 Y HA 0.223 4.775 4.550 0.002 0.000 0.325 45 Y C 0.603 176.464 175.900 -0.065 0.000 1.199 45 Y CA -1.274 56.805 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 1.424 120.181 118.700 0.096 0.000 2.444 46 N HA 0.273 5.013 4.740 0.000 0.000 0.271 46 N C -1.594 173.919 175.510 0.006 0.000 1.069 46 N CA 0.051 53.120 53.050 0.031 0.000 0.965 46 N CB 0.929 39.427 38.487 0.018 0.000 1.092 46 N HN 0.381 nan 8.380 nan 0.000 0.476 47 V N 4.090 123.990 119.914 -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 -0.809 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 2.323 122.795 120.500 -0.046 0.000 2.621 48 R HA 0.442 4.783 4.340 0.000 0.000 0.292 48 R C -1.638 174.652 176.300 -0.017 0.000 0.969 48 R CA -0.607 55.479 56.100 -0.024 0.000 0.887 48 R CB 1.796 32.091 30.300 -0.008 0.000 1.180 48 R HN 0.755 nan 8.270 nan 0.000 0.450 49 D N 2.055 122.449 120.400 -0.011 0.000 2.392 49 D HA 0.069 4.709 4.640 0.000 0.000 0.228 49 D C 0.404 176.718 176.300 0.023 0.000 1.074 49 D CA -0.133 53.869 54.000 0.004 0.000 0.838 49 D CB 0.962 41.756 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 4.664 4.556 0.002 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 -1.400 173.545 174.900 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 0.578 120.993 120.400 0.026 0.000 2.193 52 D HA 0.532 5.172 4.640 0.000 0.000 0.244 52 D C 0.955 177.214 176.300 -0.068 0.000 1.064 52 D CA -0.317 53.687 54.000 0.007 0.000 0.845 52 D CB 1.401 42.206 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 0.290 4.631 4.340 0.000 0.000 0.272 53 L C 0.706 177.192 176.870 -0.640 0.000 1.197 53 L CA -0.351 54.235 54.840 -0.424 0.000 0.836 53 L CB 0.457 42.117 42.059 -0.665 0.000 1.105 53 L HN 0.339 nan 8.230 nan 0.000 0.477 54 A N 3.795 126.298 122.820 -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 -0.437 0.000 1.290 54 A CA -0.387 51.431 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 2.114 122.094 119.950 0.050 0.000 2.420 55 F HA 0.434 4.969 4.527 0.012 0.000 0.342 55 F C 0.591 176.429 175.800 0.063 0.000 1.113 55 F CA -0.871 57.158 58.000 0.048 0.000 1.059 55 F CB 1.937 41.012 39.000 0.125 0.000 1.128 55 F HN 0.428 nan 8.300 nan 0.000 0.475 56 V N -0.000 120.044 119.914 0.218 0.000 2.368 56 V HA 0.370 4.491 4.120 0.000 0.000 0.266 56 V C -0.386 175.796 176.094 0.147 0.000 1.045 56 V CA -0.837 61.544 62.300 0.134 0.000 0.899 56 V CB 0.446 32.311 31.823 0.069 0.000 1.006 56 V HN 0.573 nan 8.190 nan 0.000 0.470 57 D N 4.193 124.676 120.400 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 54.354 54.000 0.124 0.000 0.885 57 D CB 1.386 42.244 40.800 0.098 0.000 1.147 57 D HN 0.584 nan 8.370 nan 0.000 0.478 58 V N 6.611 126.575 119.914 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 61.095 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 0.248 177.576 177.300 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 31.928 31.700 0.036 0.000 0.858 60 N N 0.844 119.571 118.700 0.044 0.000 2.705 60 N HA -0.226 4.514 4.740 0.000 0.000 0.255 60 N C -0.489 175.057 175.510 0.059 0.000 1.008 60 N CA 0.626 53.704 53.050 0.047 0.000 0.742 60 N CB -1.566 36.947 38.487 0.043 0.000 0.906 60 N HN 0.383 nan 8.380 nan 0.000 0.541 61 D N 0.314 120.752 120.400 0.064 0.000 2.608 61 D HA 0.113 4.753 4.640 0.000 0.000 0.224 61 D C -0.136 176.218 176.300 0.090 0.000 1.123 61 D CA 0.132 54.181 54.000 0.081 0.000 1.030 61 D CB -0.504 40.346 40.800 0.084 0.000 1.093 61 D HN 0.466 nan 8.370 nan 0.000 0.497 62 S N 1.875 117.630 115.700 0.091 0.000 2.579 62 S HA 0.346 4.817 4.470 0.000 0.000 0.275 62 S C -2.329 172.348 174.600 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 64.071 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 4.972 124.972 119.950 0.083 0.000 2.377 64 F HA 0.176 4.696 4.527 -0.012 0.000 0.360 64 F C 1.176 177.016 175.800 0.067 0.000 1.147 64 F CA 0.285 58.337 58.000 0.086 0.000 1.170 64 F CB -0.462 38.611 39.000 0.121 0.000 1.339 64 F HN 0.529 nan 8.300 nan 0.000 0.552 65 Q N 2.848 122.425 119.800 -0.371 0.000 1.748 65 Q HA -0.386 3.954 4.340 0.000 0.000 0.350 65 Q C 1.145 177.072 176.000 -0.122 0.000 0.773 65 Q CA 2.016 57.627 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 0.959 121.477 120.570 -0.087 0.000 3.030 66 I HA 0.039 4.209 4.170 0.000 0.000 0.270 66 I C 0.397 176.532 176.117 0.029 0.000 1.211 66 I CA 0.240 61.526 61.300 -0.023 0.000 1.479 66 I CB 0.642 38.626 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 0.146 176.329 176.094 0.148 0.000 1.034 67 V CA 0.316 62.701 62.300 0.141 0.000 1.115 67 V CB 0.133 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 4.044 124.515 120.400 0.119 0.000 2.123 68 K HA 0.391 4.711 4.320 0.000 0.000 0.259 68 K C 0.473 177.153 176.600 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 33.123 32.500 0.065 0.000 1.079 68 K HN 0.681 nan 8.250 nan 0.000 0.440 69 N N 1.199 119.974 118.700 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 0.520 53.651 53.050 0.135 0.000 0.742 69 N CB -1.074 37.471 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 -0.159 120.423 120.500 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 1.477 57.600 56.100 0.039 0.000 0.970 71 R CB -0.803 29.532 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 1.174 59.456 58.200 0.137 0.000 0.988 72 S CB -0.108 63.219 63.200 0.211 0.000 0.838 72 S HN 0.058 nan 8.310 nan 0.000 0.462 73 V N 1.714 121.742 119.914 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 1.910 64.281 62.300 0.119 0.000 1.035 73 V CB -1.489 30.538 31.823 0.341 0.000 0.658 73 V HN 0.581 nan 8.190 nan 0.000 0.452 74 G N -0.076 108.357 108.800 -0.612 0.000 2.422 74 G HA2 -0.318 3.643 3.960 0.000 0.000 0.218 74 G HA3 -0.318 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 1.209 45.660 45.100 -1.081 0.000 0.769 74 G HN 0.470 nan 8.290 nan 0.000 0.547 75 K N 1.212 121.439 120.400 -0.289 0.000 2.057 75 K HA 0.213 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 1.117 123.692 122.820 -0.409 0.000 1.902 76 A HA -0.171 4.149 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 -1.910 0.000 0.818 76 A HN 0.440 nan 8.150 nan 0.000 0.443 77 N N -0.649 117.812 118.700 -0.398 0.000 2.270 77 N HA -0.137 4.603 4.740 0.000 0.000 0.181 77 N C 1.770 177.070 175.510 -0.350 0.000 1.016 77 N CA 1.337 54.299 53.050 -0.146 0.000 0.870 77 N CB -0.173 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 1.225 120.946 120.200 -0.799 0.000 2.072 78 E HA -0.196 4.154 4.350 0.000 0.000 0.191 78 E C 1.955 178.133 176.600 -0.704 0.000 0.985 78 E CA 0.861 56.332 56.400 -1.549 0.000 0.801 78 E CB 0.056 28.776 29.700 -1.633 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 0.779 121.968 121.223 -0.057 0.000 2.046 80 L HA -0.079 4.261 4.340 0.000 0.000 0.208 80 L C 2.253 179.097 176.870 -0.042 0.000 1.077 80 L CA 2.237 57.073 54.840 -0.008 0.000 0.747 80 L CB -0.961 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 54.080 52.037 -0.009 0.000 0.627 81 A CB -1.214 17.795 19.000 0.015 0.000 0.818 81 A HN 0.604 nan 8.150 nan 0.000 0.445 82 A N -0.619 122.135 122.820 -0.110 0.000 1.877 82 A HA -0.002 4.318 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 1.827 53.815 52.037 -0.081 0.000 0.620 82 A CB -0.990 17.942 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 2.015 64.240 62.300 -0.124 0.000 1.024 83 V CB -0.831 30.844 31.823 -0.247 0.000 0.648 83 V HN 0.368 nan 8.190 nan 0.000 0.447 84 V N 0.295 120.173 119.914 -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 1.937 64.227 62.300 -0.016 0.000 1.024 84 V CB -1.182 30.666 31.823 0.041 0.000 0.648 84 V HN 0.554 nan 8.190 nan 0.000 0.447 85 A N -0.042 122.798 122.820 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 2.317 54.382 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 -0.024 120.181 120.200 0.009 0.000 2.051 86 E HA -0.150 4.200 4.350 0.000 0.000 0.192 86 E C 2.242 178.853 176.600 0.018 0.000 0.991 86 E CA 2.358 58.765 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 1.120 63.231 62.100 0.018 0.000 1.139 87 T CB -0.282 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 1.190 121.014 119.800 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 1.493 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 4.194 4.320 0.000 0.000 0.207 89 K C 1.113 177.730 176.600 0.029 0.000 1.048 89 K CA 1.363 57.658 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 -0.447 118.275 118.700 0.037 0.000 2.515 90 N HA 0.014 4.754 4.740 0.000 0.000 0.191 90 N C 0.207 175.749 175.510 0.052 0.000 1.182 90 N CA 0.278 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 1.640 110.485 108.800 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 0.180 175.136 174.900 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 -1.904 112.699 114.554 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 3.488 124.085 120.570 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 -0.482 60.836 61.300 0.031 0.000 1.365 93 I CB 1.068 39.132 38.000 0.107 0.000 1.407 93 I HN 0.848 nan 8.210 nan 0.000 0.509 94 S N 6.110 121.781 115.700 -0.049 0.000 2.537 94 S HA 0.551 5.021 4.470 0.000 0.000 0.275 94 S C -0.438 174.153 174.600 -0.016 0.000 1.272 94 S CA -0.733 57.439 58.200 -0.046 0.000 1.050 94 S CB 1.653 64.815 63.200 -0.063 0.000 0.961 94 S HN 0.340 nan 8.310 nan 0.000 0.496 95 V N 3.922 123.833 119.914 -0.006 0.000 2.357 95 V HA 0.304 4.424 4.120 0.000 0.000 0.281 95 V C -0.443 175.661 176.094 0.016 0.000 1.015 95 V CA -0.740 61.575 62.300 0.024 0.000 0.827 95 V CB 1.366 33.209 31.823 0.033 0.000 1.018 95 V HN 0.859 nan 8.190 nan 0.000 0.432 96 V N 6.612 126.543 119.914 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 61.999 62.300 0.045 0.000 0.925 96 V CB 1.494 33.366 31.823 0.081 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 -0.163 54.702 54.840 0.042 0.000 0.814 97 L CB 1.069 43.150 42.059 0.036 0.000 1.203 97 L HN 0.741 nan 8.230 nan 0.000 0.423 98 G N 1.429 110.261 108.800 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 0.041 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 0.147 45.327 45.100 0.133 0.000 0.786 99 G HN 1.300 nan 8.290 nan 0.000 0.616 100 D N -0.887 119.596 120.400 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 0.213 0.000 1.138 100 D CA -0.322 53.763 54.000 0.142 0.000 0.958 100 D CB 0.616 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 -0.785 118.363 119.070 0.131 0.000 2.560 101 H HA -0.106 4.461 4.556 0.018 0.000 0.283 101 H C 1.622 177.071 175.328 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 -0.246 115.633 115.700 0.299 0.000 2.447 102 S HA -0.138 4.332 4.470 0.000 0.000 0.233 102 S C 1.875 176.596 174.600 0.203 0.000 1.006 102 S CA 0.590 58.922 58.200 0.221 0.000 0.957 102 S CB -0.070 63.253 63.200 0.204 0.000 0.773 102 S HN 0.307 nan 8.310 nan 0.000 0.507 103 M N 1.547 121.271 119.600 0.207 0.000 2.632 103 M HA 0.254 4.734 4.480 0.000 0.000 0.256 103 M C 2.241 178.660 176.300 0.200 0.000 1.080 103 M CA 0.572 55.954 55.300 0.136 0.000 1.084 103 M CB -1.836 30.828 32.600 0.107 0.000 1.439 103 M HN 0.575 nan 8.290 nan 0.000 0.509 104 A N 0.335 123.326 122.820 0.285 0.000 2.067 104 A HA -0.066 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 -0.611 18.625 19.000 0.393 0.000 0.801 104 A HN 0.448 nan 8.150 nan 0.000 0.452 105 I N -0.358 120.353 120.570 0.235 0.000 2.127 105 I HA -0.231 3.939 4.170 0.000 0.000 0.241 105 I C 2.716 179.003 176.117 0.282 0.000 1.075 105 I CA 1.397 62.829 61.300 0.221 0.000 1.334 105 I CB -0.663 37.452 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 -0.252 3.708 3.960 0.000 0.000 0.215 106 G HA3 -0.252 3.708 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 0.925 46.199 45.100 0.290 0.000 0.784 106 G HN 0.374 nan 8.290 nan 0.000 0.535 107 S N 0.322 116.135 115.700 0.189 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 1.296 59.619 58.200 0.206 0.000 1.031 107 S CB -0.318 63.042 63.200 0.265 0.000 0.928 107 S HN 0.338 nan 8.310 nan 0.000 0.433 108 I N 0.915 121.526 120.570 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 62.230 61.300 -0.091 0.000 1.404 108 I CB -0.472 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 0.829 116.625 115.700 0.159 0.000 2.359 109 S HA -0.150 4.320 4.470 0.000 0.000 0.224 109 S C 2.122 176.849 174.600 0.211 0.000 1.035 109 S CA 1.591 59.915 58.200 0.205 0.000 1.018 109 S CB -0.723 62.684 63.200 0.345 0.000 0.876 109 S HN 0.642 nan 8.310 nan 0.000 0.448 110 G N -0.048 108.879 108.800 0.212 0.000 2.408 110 G HA2 -0.227 3.734 3.960 0.000 0.000 0.217 110 G HA3 -0.227 3.734 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 0.924 46.127 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 4.627 4.556 -0.002 0.000 0.301 111 H C 2.762 178.183 175.328 0.155 0.000 1.082 111 H CA 0.810 56.961 56.048 0.171 0.000 1.342 111 H CB 0.137 30.031 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 0.855 52.932 52.037 0.066 0.000 0.661 112 A CB -0.338 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 -0.988 119.571 120.500 0.098 0.000 2.148 113 R HA -0.029 4.311 4.340 0.000 0.000 0.227 113 R C 1.510 177.819 176.300 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 0.006 175.873 176.094 -0.378 0.000 1.114 114 V CA 0.781 62.973 62.300 -0.180 0.000 1.108 114 V CB 0.066 31.766 31.823 -0.205 0.000 0.798 114 V HN 0.244 nan 8.190 nan 0.000 0.471 115 H N 0.968 120.095 119.070 0.094 0.000 2.423 115 H HA 0.268 4.823 4.556 -0.001 0.000 0.237 115 H C -1.873 173.440 175.328 -0.024 0.000 1.391 115 H CA -1.539 54.530 56.048 0.036 0.000 1.453 115 H CB 0.968 30.753 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 0.522 177.834 177.300 0.022 0.000 1.148 116 P CA 1.091 64.208 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 -0.283 120.140 120.400 0.038 0.000 2.342 117 D HA 0.034 4.674 4.640 0.000 0.000 0.221 117 D C 0.894 177.198 176.300 0.006 0.000 1.101 117 D CA -0.376 53.636 54.000 0.021 0.000 0.837 117 D CB -0.889 39.927 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 -1.490 53.317 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 0.114 119.426 119.300 0.021 0.000 2.595 119 C HA 0.953 5.413 4.460 0.000 0.000 0.338 119 C C -0.056 175.005 174.990 0.119 0.000 1.219 119 C CA -0.919 58.136 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 0.502 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 1.539 33.485 31.823 0.205 0.000 0.992 120 V HN 0.831 nan 8.190 nan 0.000 0.428 121 I N 4.337 125.040 120.570 0.222 0.000 2.354 121 I HA 0.320 4.490 4.170 0.000 0.000 0.286 121 I C -0.860 175.386 176.117 0.215 0.000 1.007 121 I CA -0.230 61.177 61.300 0.179 0.000 1.167 121 I CB 1.278 39.361 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 5.122 4.660 -0.020 0.000 0.317 122 W C -1.419 175.127 176.519 0.046 0.000 1.030 122 W CA -0.552 56.813 57.345 0.032 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 7.030 126.885 119.914 -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 0.155 62.281 62.300 -0.289 0.000 0.880 123 V CB 1.061 32.257 31.823 -1.046 0.000 0.991 123 V HN 0.457 nan 8.190 nan 0.000 0.460 124 D N 3.142 123.603 120.400 0.101 0.000 2.683 124 D HA 0.411 5.051 4.640 0.000 0.000 0.246 124 D C 0.340 176.711 176.300 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 1.296 124.106 122.820 -0.017 0.000 2.169 125 A HA 0.131 4.451 4.320 0.000 0.000 0.212 125 A C 0.220 177.538 177.584 -0.444 0.000 1.153 125 A CA 1.013 52.889 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 -2.599 116.543 119.070 0.121 0.000 2.731 126 H HA 0.421 4.992 4.556 0.025 0.000 0.368 126 H C 1.208 176.540 175.328 0.007 0.000 1.168 126 H CA 0.049 56.130 56.048 0.054 0.000 1.181 126 H CB 1.324 31.148 29.762 0.104 0.000 1.743 126 H HN 0.108 nan 8.280 nan 0.000 0.547 127 T N -2.690 111.799 114.554 -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 0.670 nan 8.240 nan 0.000 0.490 128 D N 0.327 120.715 120.400 -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 39.295 40.800 0.123 0.000 1.050 128 D HN 0.575 nan 8.370 nan 0.000 0.425 129 I N -0.708 119.787 120.570 -0.125 0.000 3.936 129 I HA 0.010 4.180 4.170 0.000 0.000 0.330 129 I C 0.335 176.384 176.117 -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 38.072 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 4.831 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 1.069 39.513 38.487 -0.071 0.000 1.105 130 N HN 0.247 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 -1.755 60.053 62.100 -0.486 0.000 0.985 131 T CB 1.748 70.341 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 -1.815 119.372 121.223 -0.060 0.000 2.354 133 L HA 0.007 4.347 4.340 0.000 0.000 0.212 133 L C 2.252 179.096 176.870 -0.043 0.000 1.091 133 L CA 1.656 56.480 54.840 -0.026 0.000 0.828 133 L CB -1.040 41.027 42.059 0.013 0.000 0.973 133 L HN 0.101 nan 8.230 nan 0.000 0.461 134 T N -4.887 109.631 114.554 -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 62.203 62.100 -0.051 0.000 1.109 134 T CB -0.291 68.551 68.868 -0.044 0.000 0.921 134 T HN 0.075 nan 8.240 nan 0.000 0.488 135 T N 1.555 116.076 114.554 -0.056 0.000 2.946 135 T HA 0.153 4.503 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 0.405 69.251 68.868 -0.036 0.000 0.994 135 T HN 0.318 nan 8.240 nan 0.000 0.547 136 S N 2.210 117.894 115.700 -0.025 0.000 2.492 136 S HA 0.030 4.500 4.470 0.000 0.000 0.218 136 S C 2.165 176.755 174.600 -0.016 0.000 1.016 136 S CA 0.433 58.620 58.200 -0.022 0.000 0.916 136 S CB 0.222 63.410 63.200 -0.020 0.000 0.791 136 S HN 0.888 nan 8.310 nan 0.000 0.513 137 S N 0.334 116.026 115.700 -0.014 0.000 2.499 137 S HA 0.418 4.888 4.470 0.000 0.000 0.225 137 S C 1.689 176.289 174.600 0.002 0.000 1.050 137 S CA 0.682 58.878 58.200 -0.007 0.000 0.928 137 S CB -0.101 63.093 63.200 -0.009 0.000 0.803 137 S HN 0.691 nan 8.310 nan 0.000 0.506 138 G N 1.989 110.791 108.800 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 0.022 45.135 45.100 0.022 0.000 0.641 138 G HN 0.535 nan 8.290 nan 0.000 0.533 139 N N 0.806 119.520 118.700 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 1.160 39.657 38.487 0.015 0.000 1.067 139 N HN 0.388 nan 8.380 nan 0.000 0.468 143 Q N -0.396 119.421 119.800 0.028 0.000 2.113 143 Q HA 0.135 4.475 4.340 0.000 0.000 0.225 143 Q C -1.514 174.535 176.000 0.082 0.000 0.786 143 Q CA -0.966 54.853 55.803 0.026 0.000 0.989 143 Q CB 1.252 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 1.420 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 -0.306 119.522 119.914 -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 -0.428 0.000 0.667 145 V HN 0.135 nan 8.190 nan 0.000 0.461 146 A N -0.588 122.195 122.820 -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 1.585 53.545 52.037 -0.127 0.000 0.635 146 A CB -0.611 18.185 19.000 -0.339 0.000 0.810 146 A HN 0.497 nan 8.150 nan 0.000 0.446 147 F N -0.572 119.319 119.950 -0.099 0.000 2.615 147 F HA 0.143 4.636 4.527 -0.057 0.000 0.297 147 F C 1.796 177.595 175.800 -0.002 0.000 1.124 147 F CA 0.675 58.672 58.000 -0.006 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 -1.003 120.304 121.223 0.140 0.000 2.354 148 L HA 0.100 4.440 4.340 0.000 0.000 0.212 148 L C 0.621 177.507 176.870 0.026 0.000 1.091 148 L CA 0.111 54.993 54.840 0.071 0.000 0.828 148 L CB -0.084 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 0.862 122.091 121.223 0.010 0.000 2.367 149 L HA 0.040 4.380 4.340 0.000 0.000 0.275 149 L C 1.297 178.164 176.870 -0.006 0.000 1.129 149 L CA 0.090 54.926 54.840 -0.007 0.000 0.839 149 L CB 1.085 43.134 42.059 -0.018 0.000 1.133 149 L HN 0.117 nan 8.230 nan 0.000 0.453 150 K N 1.913 122.305 120.400 -0.014 0.000 2.057 150 K HA -0.179 4.141 4.320 0.000 0.000 0.207 150 K C 1.425 178.006 176.600 -0.030 0.000 1.049 150 K CA 1.432 57.705 56.287 -0.024 0.000 0.931 150 K CB 0.130 32.617 32.500 -0.021 0.000 0.714 150 K HN 0.535 nan 8.250 nan 0.000 0.440 151 E N 0.437 120.623 120.200 -0.023 0.000 2.338 151 E HA -0.121 4.229 4.350 0.000 0.000 0.197 151 E C 1.058 177.647 176.600 -0.019 0.000 1.007 151 E CA 0.604 56.989 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 0.320 121.540 121.223 -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 0.293 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 0.246 120.581 120.400 -0.108 0.000 2.472 153 K HA 0.228 4.548 4.320 0.000 0.000 0.280 153 K C 1.164 177.600 176.600 -0.273 0.000 1.028 153 K CA 0.950 57.101 56.287 -0.227 0.000 1.045 153 K CB 0.035 32.447 32.500 -0.147 0.000 0.902 153 K HN 0.302 nan 8.250 nan 0.000 0.478 154 G N 3.684 112.218 108.800 -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 0.577 175.310 174.900 -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 -0.599 119.622 120.400 -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 0.058 0.000 1.023 155 K CA 0.706 56.959 56.287 -0.058 0.000 1.094 155 K CB 0.028 32.571 32.500 0.072 0.000 0.841 155 K HN 0.768 nan 8.250 nan 0.000 0.523 156 F N -0.153 119.734 119.950 -0.104 0.000 2.631 156 F HA 0.528 5.089 4.527 0.058 0.000 0.308 156 F C -2.849 172.916 175.800 -0.058 0.000 1.097 156 F CA -3.071 54.875 58.000 -0.089 0.000 0.952 156 F CB 0.212 39.124 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 1.238 121.636 120.400 -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 0.217 54.171 54.000 -0.077 0.000 0.886 158 D CB 0.646 41.400 40.800 -0.076 0.000 1.148 158 D HN 0.042 nan 8.370 nan 0.000 0.483 159 V N 5.052 124.887 119.914 -0.132 0.000 2.498 159 V HA 0.169 4.289 4.120 0.000 0.000 0.279 159 V C -1.945 174.098 176.094 -0.086 0.000 1.048 159 V CA -1.652 60.443 62.300 -0.342 0.000 0.967 159 V CB 1.230 33.109 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 0.912 178.293 177.300 0.135 0.000 1.195 160 P CA 1.402 64.481 63.100 -0.035 0.000 0.762 160 P CB 0.497 32.171 31.700 -0.043 0.000 0.799 161 G N 1.860 110.712 108.800 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 44.717 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 4.830 4.527 0.021 0.000 0.306 162 F C 2.130 177.770 175.800 -0.266 0.000 1.102 162 F CA 0.624 58.537 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 0.480 116.223 115.700 0.072 0.000 2.469 163 S HA -0.184 4.287 4.470 0.000 0.000 0.238 163 S C 1.784 176.403 174.600 0.031 0.000 0.998 163 S CA 0.798 59.023 58.200 0.042 0.000 0.957 163 S CB -0.846 62.400 63.200 0.076 0.000 0.764 163 S HN 0.682 nan 8.310 nan 0.000 0.514 164 W N 1.697 123.036 121.300 0.066 0.000 2.678 164 W HA 0.328 4.988 4.660 0.000 0.000 0.256 164 W C -0.277 176.288 176.519 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 28.520 29.460 0.011 0.000 1.118 164 W HN -0.010 nan 8.180 nan 0.000 0.629 165 V N 3.166 122.625 119.914 -0.758 0.000 2.555 165 V HA 0.171 4.291 4.120 0.000 0.000 0.286 165 V C 0.209 176.183 176.094 -0.200 0.000 1.044 165 V CA 0.633 62.536 62.300 -0.662 0.000 1.026 165 V CB 1.033 32.447 31.823 -0.682 0.000 0.981 165 V HN -0.039 nan 8.190 nan 0.000 0.480 166 T N 6.883 121.383 114.554 -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 1.510 70.385 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 0.805 178.106 177.300 0.000 0.000 1.161 167 P CA -0.055 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 3.676 122.983 119.300 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 58.731 59.018 0.013 0.000 1.738 168 C CB -0.729 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 0.513 121.083 120.570 -0.000 0.000 2.740 169 I HA 0.610 4.780 4.170 0.000 0.000 0.303 169 I C -0.427 175.685 176.117 -0.009 0.000 1.044 169 I CA -0.478 60.819 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 2.945 118.639 115.700 -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 1.451 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 3.000 125.819 122.820 -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 1.777 53.820 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 -0.580 119.851 120.400 0.053 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 0.785 57.128 56.287 0.094 0.000 1.026 172 K CB 0.104 32.612 32.500 0.014 0.000 0.809 172 K HN 0.326 nan 8.250 nan 0.000 0.504 173 D N 0.641 121.073 120.400 0.054 0.000 2.368 173 D HA 0.095 4.735 4.640 0.000 0.000 0.218 173 D C -0.129 176.220 176.300 0.081 0.000 1.112 173 D CA 0.133 54.162 54.000 0.048 0.000 0.834 173 D CB 0.633 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 0.497 121.117 120.570 0.084 0.000 2.608 174 I HA 0.324 4.494 4.170 0.000 0.000 0.295 174 I C -1.515 174.612 176.117 0.016 0.000 1.049 174 I CA -0.801 60.505 61.300 0.010 0.000 1.063 174 I CB 2.368 40.276 38.000 -0.153 0.000 1.248 174 I HN -0.411 nan 8.210 nan 0.000 0.424 175 V N 7.208 127.128 119.914 0.009 0.000 2.577 175 V HA 0.387 4.507 4.120 0.000 0.000 0.303 175 V C -1.145 174.987 176.094 0.063 0.000 1.042 175 V CA -0.486 61.846 62.300 0.054 0.000 0.872 175 V CB 1.669 33.597 31.823 0.175 0.000 0.998 175 V HN 0.519 nan 8.190 nan 0.000 0.423 176 Y N 4.864 125.274 120.300 0.183 0.000 2.310 176 Y HA 0.670 5.211 4.550 -0.014 0.000 0.326 176 Y C 0.291 176.338 175.900 0.245 0.000 1.151 176 Y CA -0.596 57.631 58.100 0.213 0.000 1.195 176 Y CB 1.389 39.936 38.460 0.144 0.000 1.210 176 Y HN 0.417 nan 8.280 nan 0.000 0.483 177 I N 1.634 122.424 120.570 0.367 0.000 2.512 177 I HA 0.460 4.630 4.170 0.000 0.000 0.287 177 I C 0.435 176.640 176.117 0.148 0.000 1.069 177 I CA -0.427 61.016 61.300 0.238 0.000 1.056 177 I CB 2.043 40.098 38.000 0.091 0.000 1.229 177 I HN 0.808 nan 8.210 nan 0.000 0.429 178 G N 5.156 114.036 108.800 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 0.774 122.020 121.223 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 1.468 56.273 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 0.614 nan 8.230 nan 0.000 0.496 180 R N 0.630 121.062 120.500 -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 0.209 30.476 30.300 -0.056 0.000 1.679 180 R HN 0.547 nan 8.270 nan 0.000 0.480 181 D N 1.280 121.606 120.400 -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 -0.217 53.760 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 2.228 122.122 119.914 -0.032 0.000 2.417 182 V HA 0.414 4.534 4.120 0.000 0.000 0.291 182 V C 0.298 176.379 176.094 -0.022 0.000 1.024 182 V CA -0.916 61.360 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 5.619 126.016 120.400 -0.006 0.000 2.357 183 D HA 0.201 4.841 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 -1.616 52.382 54.000 -0.004 0.000 0.918 183 D CB 1.206 42.002 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 0.086 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 -0.243 108.583 108.800 0.042 0.000 2.440 185 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 185 G HA3 -0.265 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 57.041 56.400 -0.023 0.000 0.801 186 E CB -0.286 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 -0.250 118.774 119.070 -0.076 0.000 2.389 187 H HA -0.171 4.382 4.556 -0.005 0.000 0.299 187 H C 2.002 177.305 175.328 -0.041 0.000 1.081 187 H CA 1.487 57.472 56.048 -0.104 0.000 1.345 187 H CB -0.014 29.697 29.762 -0.085 0.000 1.393 187 H HN 0.227 nan 8.280 nan 0.000 0.520 188 Y N 1.228 121.495 120.300 -0.054 0.000 2.181 188 Y HA -0.181 4.364 4.550 -0.008 0.000 0.288 188 Y C 2.537 178.370 175.900 -0.112 0.000 1.146 188 Y CA 1.700 59.755 58.100 -0.075 0.000 1.164 188 Y CB -0.543 37.905 38.460 -0.021 0.000 0.982 188 Y HN 0.116 nan 8.280 nan 0.000 0.515 189 I N 0.614 121.130 120.570 -0.089 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 63.154 61.300 -0.149 0.000 1.357 189 I CB -0.565 37.413 38.000 -0.038 0.000 1.051 189 I HN 0.382 nan 8.210 nan 0.000 0.409 190 I N -1.309 119.140 120.570 -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 1.337 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 1.343 121.559 120.400 -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 31.451 32.500 -0.371 0.000 0.724 191 K HN 0.341 nan 8.250 nan 0.000 0.440 192 T N 2.016 116.338 114.554 -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 0.906 62.781 62.100 -0.374 0.000 1.139 192 T CB -0.043 68.434 68.868 -0.652 0.000 0.867 192 T HN -0.048 nan 8.240 nan 0.000 0.454 193 L N 0.311 121.432 121.223 -0.169 0.000 2.558 193 L HA 0.352 4.692 4.340 0.000 0.000 0.225 193 L C 1.793 178.631 176.870 -0.054 0.000 1.128 193 L CA 0.528 55.314 54.840 -0.090 0.000 0.868 193 L CB -0.866 41.154 42.059 -0.066 0.000 1.006 193 L HN 0.430 nan 8.230 nan 0.000 0.454 194 G N 0.396 109.159 108.800 -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 0.079 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 -0.214 120.374 120.570 0.031 0.000 2.588 195 I HA 0.191 4.361 4.170 0.000 0.000 0.283 195 I C 0.889 177.033 176.117 0.044 0.000 1.119 195 I CA -0.419 60.928 61.300 0.078 0.000 1.419 195 I CB 0.874 38.967 38.000 0.155 0.000 1.394 195 I HN 0.049 nan 8.210 nan 0.000 0.562 196 K N 7.264 127.597 120.400 -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 -0.225 0.000 1.042 196 K CA 0.111 56.131 56.287 -0.445 0.000 0.958 196 K CB 0.336 32.248 32.500 -0.980 0.000 0.984 196 K HN 0.416 nan 8.250 nan 0.000 0.473 197 Y N 1.083 121.146 120.300 -0.394 0.000 2.609 197 Y HA 0.613 5.168 4.550 0.008 0.000 0.336 197 Y C -1.492 174.087 175.900 -0.534 0.000 1.129 197 Y CA -1.625 56.334 58.100 -0.235 0.000 1.040 197 Y CB 0.999 39.440 38.460 -0.031 0.000 1.310 197 Y HN 0.302 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 -0.002 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 1.434 40.445 39.000 0.018 0.000 1.360 198 F HN 0.727 nan 8.300 nan 0.000 0.473 199 S N 2.105 117.998 115.700 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 0.764 120.414 119.600 0.085 0.000 2.267 200 M HA -0.071 4.409 4.480 0.000 0.000 0.263 200 M C 2.164 178.507 176.300 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 0.402 115.001 114.554 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 0.571 120.843 120.200 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 -0.509 29.337 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 1.462 177.574 176.094 0.031 0.000 1.047 203 V CA 1.910 64.245 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 -0.047 120.377 120.400 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 1.399 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 0.449 120.869 120.400 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 0.787 57.090 56.287 0.027 0.000 0.932 205 K CB -0.031 32.492 32.500 0.038 0.000 0.715 205 K HN 0.095 nan 8.250 nan 0.000 0.437 206 L N -0.285 120.953 121.223 0.025 0.000 2.202 206 L HA 0.186 4.526 4.340 0.000 0.000 0.205 206 L C 0.864 177.715 176.870 -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 41.818 42.059 0.020 0.000 0.942 206 L HN 0.515 nan 8.230 nan 0.000 0.452 207 G N 0.193 108.968 108.800 -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 0.003 nan 8.290 nan 0.000 0.641 208 I N 2.150 122.627 120.570 -0.154 0.000 2.454 208 I HA 0.071 4.241 4.170 0.000 0.000 0.254 208 I C 2.513 178.522 176.117 -0.179 0.000 1.156 208 I CA 2.959 64.162 61.300 -0.163 0.000 1.433 208 I CB -0.518 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 -0.039 108.594 108.800 -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 1.004 46.002 45.100 -0.169 0.000 0.775 209 G HN 0.318 nan 8.290 nan 0.000 0.543 210 K N 0.318 120.663 120.400 -0.091 0.000 2.148 210 K HA 0.070 4.390 4.320 0.000 0.000 0.204 210 K C 2.484 178.973 176.600 -0.184 0.000 1.050 210 K CA 0.851 57.089 56.287 -0.082 0.000 0.942 210 K CB -0.602 31.867 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 1.739 63.631 62.300 -0.681 0.000 1.038 211 V CB -0.453 31.006 31.823 -0.605 0.000 0.651 211 V HN 0.343 nan 8.190 nan 0.000 0.450 212 M N -0.688 118.667 119.600 -0.409 0.000 2.175 212 M HA -0.099 4.381 4.480 0.000 0.000 0.264 212 M C 2.122 178.141 176.300 -0.469 0.000 1.063 212 M CA 1.353 56.338 55.300 -0.524 0.000 1.119 212 M CB -1.221 31.191 32.600 -0.312 0.000 1.377 212 M HN 0.464 nan 8.290 nan 0.000 0.415 213 E N 0.169 120.269 120.200 -0.166 0.000 2.051 213 E HA -0.204 4.146 4.350 0.000 0.000 0.192 213 E C 1.941 178.543 176.600 0.004 0.000 0.991 213 E CA 1.220 57.620 56.400 0.001 0.000 0.799 213 E CB -0.174 29.546 29.700 0.034 0.000 0.748 213 E HN 0.602 nan 8.360 nan 0.000 0.449 214 E N 0.122 120.287 120.200 -0.058 0.000 2.150 214 E HA -0.114 4.236 4.350 0.000 0.000 0.193 214 E C 2.112 178.789 176.600 0.128 0.000 0.985 214 E CA 1.166 57.609 56.400 0.072 0.000 0.814 214 E CB 0.020 29.818 29.700 0.163 0.000 0.752 214 E HN 0.154 nan 8.360 nan 0.000 0.466 215 T N 0.732 115.224 114.554 -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 -0.005 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 0.000 0.000 0.297 216 F C 2.893 178.743 175.800 0.084 0.000 1.094 216 F CA 0.745 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 -0.702 115.163 115.700 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 1.100 59.413 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 2.137 122.505 120.300 0.114 0.000 2.163 218 Y HA 0.136 4.686 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 -0.861 120.474 121.223 0.186 0.000 2.307 219 L HA -0.021 4.320 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 -1.791 119.481 121.223 0.082 0.000 2.781 220 L HA 0.274 4.614 4.340 0.000 0.000 0.245 220 L C 2.356 179.235 176.870 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 0.701 109.520 108.800 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 0.819 45.932 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 0.659 176.943 176.300 -0.027 0.000 1.091 222 R CA 0.836 56.916 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 1.525 34.012 32.500 -0.023 0.000 1.366 223 K HN -0.265 nan 8.250 nan 0.000 0.425 224 K N 3.675 124.059 120.400 -0.026 0.000 2.297 224 K HA 0.285 4.605 4.320 0.000 0.000 0.286 224 K C -0.334 176.250 176.600 -0.026 0.000 1.053 224 K CA -0.253 56.014 56.287 -0.035 0.000 0.940 224 K CB 0.776 33.248 32.500 -0.046 0.000 1.019 224 K HN 0.579 nan 8.250 nan 0.000 0.475 225 R N 2.141 122.625 120.500 -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 -0.013 30.283 30.300 -0.006 0.000 1.228 225 R HN 0.230 nan 8.270 nan 0.000 0.469 226 P HA 0.158 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 0.112 63.169 63.100 -0.071 0.000 0.772 226 P CB 0.417 32.002 31.700 -0.191 0.000 0.855 227 I N 2.384 122.980 120.570 0.043 0.000 2.377 227 I HA 0.264 4.434 4.170 0.000 0.000 0.293 227 I C 0.236 176.466 176.117 0.188 0.000 0.987 227 I CA -0.580 60.780 61.300 0.101 0.000 1.185 227 I CB 1.119 39.165 38.000 0.077 0.000 1.341 227 I HN 0.422 nan 8.210 nan 0.000 0.455 228 H N 6.493 125.649 119.070 0.143 0.000 2.551 228 H HA 0.469 5.024 4.556 -0.001 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 4.731 125.876 121.223 -0.130 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 0.055 54.886 54.840 -0.015 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 -0.886 173.601 174.600 -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 4.900 4.527 0.001 0.000 0.364 231 F C 0.112 175.745 175.800 -0.278 0.000 1.120 231 F CA -1.353 56.526 58.000 -0.202 0.000 1.102 231 F CB 0.868 39.789 39.000 -0.132 0.000 1.183 231 F HN 0.423 nan 8.300 nan 0.000 0.476 232 D N 4.773 125.160 120.400 -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 -0.034 0.000 0.848 232 D CB 1.816 42.646 40.800 0.049 0.000 1.107 232 D HN 0.394 nan 8.370 nan 0.000 0.471 233 V N 3.555 123.593 119.914 0.206 0.000 2.568 233 V HA -0.273 3.847 4.120 0.000 0.000 0.253 233 V C 1.685 177.915 176.094 0.225 0.000 1.072 233 V CA 2.217 64.654 62.300 0.228 0.000 1.084 233 V CB -0.628 31.259 31.823 0.106 0.000 0.676 233 V HN 0.688 nan 8.190 nan 0.000 0.469 234 D N 0.126 120.643 120.400 0.194 0.000 2.378 234 D HA -0.002 4.638 4.640 0.000 0.000 0.227 234 D C 1.918 178.312 176.300 0.156 0.000 1.012 234 D CA 0.962 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 0.166 109.065 108.800 0.164 0.000 2.422 235 G HA2 -0.021 3.940 3.960 0.000 0.000 0.218 235 G HA3 -0.021 3.940 3.960 0.000 0.000 0.218 235 G C 0.806 175.786 174.900 0.134 0.000 1.140 235 G CA 0.089 45.243 45.100 0.092 0.000 0.775 235 G HN 0.285 nan 8.290 nan 0.000 0.545 236 L N 0.633 121.989 121.223 0.223 0.000 2.439 236 L HA 0.233 4.573 4.340 0.000 0.000 0.261 236 L C 0.324 177.351 176.870 0.262 0.000 1.153 236 L CA -0.787 54.207 54.840 0.256 0.000 0.808 236 L CB 0.837 43.077 42.059 0.301 0.000 1.126 236 L HN 0.116 nan 8.230 nan 0.000 0.460 237 D N 2.159 122.763 120.400 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 0.152 0.000 1.141 237 D CA -1.115 53.025 54.000 0.233 0.000 0.875 237 D CB 1.791 42.737 40.800 0.244 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 0.440 63.554 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 -2.219 117.565 119.914 -0.216 0.000 2.809 239 V HA -0.162 3.958 4.120 0.000 0.000 0.256 239 V C 1.565 177.350 176.094 -0.515 0.000 1.080 239 V CA 1.669 63.709 62.300 -0.433 0.000 1.102 239 V CB -1.020 30.391 31.823 -0.687 0.000 0.705 239 V HN 0.059 nan 8.190 nan 0.000 0.475 240 F N -0.022 119.966 119.950 0.062 0.000 2.553 240 F HA 0.141 4.667 4.527 -0.002 0.000 0.282 240 F C 1.486 177.335 175.800 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 38.906 39.000 0.153 0.000 1.125 240 F HN 0.152 nan 8.300 nan 0.000 0.610 241 T N -1.678 113.015 114.554 0.233 0.000 3.504 241 T HA 0.273 4.623 4.350 0.000 0.000 0.286 241 T C -2.048 172.715 174.700 0.104 0.000 1.530 241 T CA -1.597 60.599 62.100 0.161 0.000 1.652 241 T CB 0.874 69.850 68.868 0.179 0.000 0.895 241 T HN -0.119 nan 8.240 nan 0.000 0.674 242 P HA 0.058 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 0.477 63.601 63.100 0.041 0.000 0.814 242 P CB -0.050 31.657 31.700 0.013 0.000 0.787 243 A N 0.124 122.972 122.820 0.046 0.000 2.981 243 A HA 0.385 4.705 4.320 0.000 0.000 0.280 243 A C 0.225 177.838 177.584 0.050 0.000 1.743 243 A CA 0.320 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 -0.425 114.162 114.554 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 70.179 68.868 0.091 0.000 1.235 244 T HN 0.588 nan 8.240 nan 0.000 0.491 245 G N 1.266 110.103 108.800 0.061 0.000 2.440 245 G HA2 -0.003 3.957 3.960 0.000 0.000 0.218 245 G HA3 -0.003 3.957 3.960 0.000 0.000 0.218 245 G C 0.566 175.501 174.900 0.057 0.000 1.154 245 G CA 1.103 46.233 45.100 0.050 0.000 0.767 245 G HN 0.721 nan 8.290 nan 0.000 0.552 246 T N 2.605 117.213 114.554 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 2.104 71.007 68.868 0.059 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 33.016 31.700 0.074 0.000 0.881 248 V N 3.778 123.737 119.914 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 33.687 31.823 -0.006 0.000 0.999 248 V HN 0.502 nan 8.190 nan 0.000 0.423 249 V N 1.771 121.698 119.914 0.022 0.000 3.139 249 V HA 0.684 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 1.565 110.384 108.800 0.032 0.000 2.212 250 G HA2 0.004 3.965 3.960 0.000 0.000 0.255 250 G HA3 0.004 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 0.672 nan 8.290 nan 0.000 0.518 252 L N 0.657 121.958 121.223 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 0.875 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 -0.477 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 1.511 121.015 120.300 -1.328 0.000 2.145 254 Y HA -0.109 4.441 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 1.854 59.457 58.100 -0.828 0.000 1.148 254 Y CB -0.322 37.611 38.460 -0.879 0.000 0.981 254 Y HN 0.687 nan 8.280 nan 0.000 0.507 255 R N 0.244 120.635 120.500 -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 2.042 58.084 56.100 -0.098 0.000 0.951 255 R CB -0.355 29.937 30.300 -0.014 0.000 0.851 255 R HN 0.497 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 4.224 4.350 0.000 0.000 0.193 256 E C 2.101 178.717 176.600 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 1.248 110.025 108.800 -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 0.397 45.528 45.100 0.051 0.000 0.771 257 G HN 0.093 nan 8.290 nan 0.000 0.545 258 L N -1.124 119.976 121.223 -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 0.768 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 0.275 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 4.299 4.550 -0.001 0.000 0.286 259 Y C 2.378 178.266 175.900 -0.020 0.000 1.145 259 Y CA 1.447 59.517 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 -0.339 120.252 120.570 0.035 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 2.210 63.508 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 -1.924 112.629 114.554 -0.002 0.000 2.821 261 T HA -0.146 4.204 4.350 0.000 0.000 0.267 261 T C 1.619 176.286 174.700 -0.054 0.000 1.046 261 T CA 1.175 63.257 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 0.838 120.974 120.200 -0.106 0.000 2.072 262 E HA -0.119 4.231 4.350 0.000 0.000 0.191 262 E C 2.535 179.104 176.600 -0.051 0.000 0.985 262 E CA 1.043 57.394 56.400 -0.082 0.000 0.801 262 E CB -0.046 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 0.684 120.782 120.200 -0.170 0.000 2.106 263 E HA -0.131 4.219 4.350 0.000 0.000 0.192 263 E C 2.146 178.832 176.600 0.142 0.000 0.984 263 E CA 0.671 57.051 56.400 -0.034 0.000 0.806 263 E CB -0.105 29.556 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 2.461 178.568 176.117 -0.018 0.000 1.117 264 I CA 0.974 62.358 61.300 0.140 0.000 1.404 264 I CB -0.337 37.733 38.000 0.115 0.000 1.071 264 I HN 0.089 nan 8.210 nan 0.000 0.419 265 Y N 2.330 122.569 120.300 -0.100 0.000 2.128 265 Y HA -0.275 4.274 4.550 -0.001 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 -0.104 0.000 1.149 265 Y CB -0.333 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 2.058 178.453 176.600 -0.341 0.000 1.046 266 K CA 1.689 57.789 56.287 -0.311 0.000 0.938 266 K CB -0.364 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 -2.619 111.721 114.554 -0.356 0.000 2.915 267 T HA -0.028 4.322 4.350 0.000 0.000 0.269 267 T C 1.642 176.162 174.700 -0.301 0.000 1.071 267 T CA 0.997 62.860 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 1.065 109.678 108.800 -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 0.510 45.473 45.100 -0.229 0.000 0.676 268 G HN 0.599 nan 8.290 nan 0.000 0.528 269 L N -0.572 120.563 121.223 -0.146 0.000 2.693 269 L HA 0.416 4.757 4.340 0.000 0.000 0.235 269 L C 1.255 178.094 176.870 -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 -0.132 121.061 121.223 -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 55.759 54.840 -0.026 0.000 0.920 270 L CB 1.009 43.010 42.059 -0.097 0.000 1.173 270 L HN -0.026 nan 8.230 nan 0.000 0.489 271 S N 2.454 118.191 115.700 0.061 0.000 2.619 271 S HA 0.484 4.954 4.470 0.000 0.000 0.238 271 S C 0.345 174.915 174.600 -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 1.095 109.889 108.800 -0.009 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 -2.102 172.592 174.900 -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 1.376 122.444 121.223 -0.259 0.000 2.422 273 L HA 0.592 4.932 4.340 0.000 0.000 0.264 273 L C -1.556 175.244 176.870 -0.116 0.000 0.984 273 L CA -0.883 53.827 54.840 -0.216 0.000 0.819 273 L CB 2.588 44.604 42.059 -0.073 0.000 1.330 273 L HN 0.452 nan 8.230 nan 0.000 0.410 274 D N 5.156 125.508 120.400 -0.079 0.000 2.649 274 D HA 0.451 5.091 4.640 0.000 0.000 0.249 274 D C -0.576 175.709 176.300 -0.025 0.000 1.112 274 D CA -0.230 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 0.253 4.424 4.170 0.000 0.000 0.277 275 I C -0.255 175.825 176.117 -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 4.387 123.915 119.600 -0.121 0.000 2.705 276 M HA 0.470 4.950 4.480 0.000 0.000 0.311 276 M C 0.766 177.015 176.300 -0.086 0.000 1.214 276 M CA -0.420 54.789 55.300 -0.151 0.000 0.920 276 M CB 1.006 33.362 32.600 -0.406 0.000 1.687 276 M HN 0.310 nan 8.290 nan 0.000 0.481 277 E N -1.082 119.097 120.200 -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 -2.272 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 1.768 121.698 119.914 0.026 0.000 2.405 278 V HA 0.137 4.257 4.120 0.000 0.000 0.264 278 V C 0.761 176.874 176.094 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 6.284 125.005 118.700 0.035 0.000 2.626 279 N HA 0.350 5.090 4.740 0.000 0.000 0.242 279 N C -2.041 173.486 175.510 0.027 0.000 1.005 279 N CA -1.726 51.342 53.050 0.030 0.000 0.905 279 N CB 1.998 40.502 38.487 0.030 0.000 1.128 279 N HN 0.272 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 0.145 31.857 31.700 0.020 0.000 0.780 281 T N -4.370 110.194 114.554 0.017 0.000 3.081 281 T HA 0.099 4.449 4.350 0.000 0.000 0.255 281 T C 1.271 175.979 174.700 0.013 0.000 1.113 281 T CA 0.326 62.433 62.100 0.013 0.000 1.082 281 T CB -0.783 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 1.364 122.598 121.223 0.017 0.000 2.653 282 L HA 0.405 4.745 4.340 0.000 0.000 0.231 282 L C 1.316 178.197 176.870 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 41.782 42.059 0.023 0.000 1.175 282 L HN 0.344 nan 8.230 nan 0.000 0.473 283 G N -0.087 108.722 108.800 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 -0.364 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 -0.114 120.290 120.400 0.006 0.000 2.283 284 K HA 0.006 4.326 4.320 0.000 0.000 0.202 284 K C 1.256 177.857 176.600 0.001 0.000 1.048 284 K CA 1.330 57.618 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 -4.713 109.842 114.554 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 1.882 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 1.526 178.828 177.300 0.004 0.000 1.150 286 P CA 0.667 63.770 63.100 0.004 0.000 0.832 286 P CB 0.154 31.855 31.700 0.003 0.000 0.787 287 E N 0.604 120.805 120.200 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 1.336 57.736 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 -0.096 120.105 120.200 0.003 0.000 2.150 288 E HA -0.116 4.235 4.350 0.000 0.000 0.193 288 E C 2.208 178.818 176.600 0.017 0.000 0.985 288 E CA 1.023 57.427 56.400 0.007 0.000 0.814 288 E CB 0.176 29.878 29.700 0.004 0.000 0.752 288 E HN 0.142 nan 8.360 nan 0.000 0.466 289 V N 0.965 120.888 119.914 0.015 0.000 2.323 289 V HA -0.197 3.923 4.120 0.000 0.000 0.244 289 V C 2.314 178.420 176.094 0.021 0.000 1.041 289 V CA 1.954 64.266 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 -0.298 114.265 114.554 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 1.799 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 1.812 57.933 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 1.417 63.559 62.100 0.070 0.000 1.144 292 T CB -0.163 68.739 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 2.451 178.560 176.094 0.025 0.000 1.049 293 V CA 1.513 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 1.913 177.470 175.510 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 37.853 38.487 0.040 0.000 0.993 294 N HN 0.458 nan 8.380 nan 0.000 0.426 295 T N 0.861 115.481 114.554 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 1.356 63.556 62.100 0.167 0.000 1.142 295 T CB -0.342 68.657 68.868 0.219 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 1.295 53.262 52.037 -0.116 0.000 0.628 296 A CB -0.991 17.966 19.000 -0.072 0.000 0.814 296 A HN 0.354 nan 8.150 nan 0.000 0.444 297 V N -0.218 119.669 119.914 -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 -1.172 30.649 31.823 -0.004 0.000 0.654 297 V HN 0.619 nan 8.190 nan 0.000 0.451 298 A N -0.274 122.530 122.820 -0.027 0.000 1.902 298 A HA -0.171 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 1.829 53.843 52.037 -0.038 0.000 0.623 298 A CB -0.553 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 -0.756 120.338 121.223 -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 0.203 114.651 114.554 -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 1.216 63.271 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 0.929 122.152 121.223 0.000 0.000 2.079 301 L HA -0.121 4.219 4.340 0.000 0.000 0.210 301 L C 2.885 179.719 176.870 -0.060 0.000 1.081 301 L CA 1.057 55.912 54.840 0.025 0.000 0.752 301 L CB -0.644 41.412 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 1.521 59.614 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 0.571 119.687 119.300 -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 -0.680 0.000 1.354 303 C CA 0.343 59.056 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 0.095 119.952 119.950 -0.154 0.000 2.850 304 F HA 0.436 4.963 4.527 -0.001 0.000 0.306 304 F C 1.519 177.202 175.800 -0.195 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 0.477 175.052 174.900 -0.542 0.000 1.005 305 G CA -0.257 44.176 45.100 -1.112 0.000 0.634 305 G HN 0.182 nan 8.290 nan 0.000 0.496 306 T N 3.162 117.546 114.554 -0.282 0.000 2.829 306 T HA 0.437 4.787 4.350 0.000 0.000 0.293 306 T C 0.246 174.850 174.700 -0.159 0.000 0.970 306 T CA 0.680 62.685 62.100 -0.159 0.000 1.168 306 T CB 0.747 69.562 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 1.059 177.644 176.600 -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 34.420 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 -0.142 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 1.510 57.619 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 -0.016 120.196 120.200 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 56.957 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 0.003 108.808 108.800 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 -0.436 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 0.188 118.895 118.700 0.013 0.000 2.396 311 N HA 0.633 5.374 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 -0.513 52.543 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 -1.204 117.843 119.070 -0.039 0.000 3.046 312 H HA 0.352 4.908 4.556 0.000 0.000 0.361 312 H C -1.265 174.140 175.328 0.128 0.000 1.235 312 H CA -0.645 55.386 56.048 -0.029 0.000 1.146 312 H CB 1.525 31.156 29.762 -0.218 0.000 1.859 312 H HN 0.270 nan 8.280 nan 0.000 0.548 313 K N 2.742 123.322 120.400 0.300 0.000 2.326 313 K HA 0.212 4.533 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 0.613 33.212 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 -0.048 63.075 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 -1.472 118.764 120.200 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 57.128 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 1.204 69.882 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 0.573 176.829 176.300 -0.072 0.000 1.173 317 D CA -0.367 53.607 54.000 -0.042 0.000 0.964 317 D CB 0.181 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 1.823 122.119 120.300 -0.007 0.000 2.384 318 Y HA -0.076 4.474 4.550 0.000 0.000 0.289 318 Y C 1.113 177.004 175.900 -0.015 0.000 1.152 318 Y CA 0.529 58.623 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 0.346 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