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 3e9b_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTA SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHK 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 0.000 176.710 176.600 0.184 0.000 0.988 6 K CA 0.000 56.365 56.287 0.130 0.000 0.838 6 K CB 0.000 32.524 32.500 0.040 0.000 1.064 7 P HA 0.319 nan 4.420 nan 0.000 0.276 7 P C -0.741 176.581 177.300 0.036 0.000 1.261 7 P CA -0.151 62.993 63.100 0.073 0.000 0.800 7 P CB 0.856 32.577 31.700 0.035 0.000 1.066 8 I N 0.307 120.845 120.570 -0.053 0.000 2.545 8 I HA 0.386 4.556 4.170 0.000 0.000 0.292 8 I C -0.029 176.025 176.117 -0.106 0.000 1.040 8 I CA -0.627 60.577 61.300 -0.161 0.000 1.068 8 I CB 2.185 39.914 38.000 -0.451 0.000 1.251 8 I HN 0.308 nan 8.210 nan 0.000 0.424 9 E N 6.489 126.646 120.200 -0.073 0.000 2.220 9 E HA 0.375 4.725 4.350 0.000 0.000 0.256 9 E C -1.196 175.392 176.600 -0.021 0.000 0.881 9 E CA -0.700 55.685 56.400 -0.026 0.000 0.766 9 E CB 1.163 30.872 29.700 0.016 0.000 1.187 9 E HN 0.362 nan 8.360 nan 0.000 0.419 10 I N 6.261 126.823 120.570 -0.013 0.000 2.436 10 I HA 0.198 4.368 4.170 0.000 0.000 0.289 10 I C 0.165 176.301 176.117 0.031 0.000 1.083 10 I CA -0.109 61.191 61.300 0.000 0.000 1.372 10 I CB -0.073 37.923 38.000 -0.005 0.000 1.408 10 I HN 0.584 nan 8.210 nan 0.000 0.516 11 I N 5.357 125.934 120.570 0.011 0.000 2.378 11 I HA 0.423 4.593 4.170 0.000 0.000 0.291 11 I C 0.729 176.861 176.117 0.025 0.000 0.992 11 I CA -0.558 60.734 61.300 -0.013 0.000 1.154 11 I CB 1.970 39.916 38.000 -0.090 0.000 1.315 11 I HN 0.594 nan 8.210 nan 0.000 0.448 12 G N 4.276 113.098 108.800 0.037 0.000 2.338 12 G HA2 0.597 4.557 3.960 0.000 0.000 0.298 12 G HA3 0.597 4.557 3.960 0.000 0.000 0.298 12 G C -0.320 174.639 174.900 0.099 0.000 1.140 12 G CA -0.381 44.756 45.100 0.062 0.000 0.860 12 G HN 0.767 nan 8.290 nan 0.000 0.470 13 A N 4.681 127.618 122.820 0.195 0.000 3.105 13 A HA 0.617 4.937 4.320 0.000 0.000 0.336 13 A C -2.271 175.598 177.584 0.475 0.000 1.042 13 A CA -1.265 51.017 52.037 0.408 0.000 0.851 13 A CB 1.114 20.328 19.000 0.357 0.000 1.068 13 A HN 0.460 nan 8.150 nan 0.000 0.477 14 P HA 0.196 nan 4.420 nan 0.000 0.237 14 P C -0.974 176.611 177.300 0.475 0.000 1.788 14 P CA 0.265 63.591 63.100 0.376 0.000 1.061 14 P CB -0.485 31.365 31.700 0.250 0.000 1.967 15 F N 2.422 122.447 119.950 0.124 0.000 2.482 15 F HA 0.369 4.896 4.527 -0.000 0.000 0.331 15 F C 0.920 176.685 175.800 -0.059 0.000 1.115 15 F CA -0.374 57.541 58.000 -0.142 0.000 0.955 15 F CB 2.090 40.755 39.000 -0.559 0.000 1.136 15 F HN 0.081 nan 8.300 nan 0.000 0.452 16 S N 2.674 118.031 115.700 -0.572 0.000 2.847 16 S HA 0.159 4.629 4.470 0.000 0.000 0.254 16 S C 0.808 175.139 174.600 -0.448 0.000 1.039 16 S CA -0.459 57.536 58.200 -0.342 0.000 1.113 16 S CB 0.002 63.083 63.200 -0.198 0.000 1.092 16 S HN 0.518 nan 8.310 nan 0.000 0.620 17 K N 1.860 121.736 120.400 -0.874 0.000 2.555 17 K HA 0.170 4.490 4.320 0.000 0.000 0.193 17 K C 1.644 178.149 176.600 -0.159 0.000 1.032 17 K CA 0.864 56.852 56.287 -0.498 0.000 1.004 17 K CB -0.905 31.251 32.500 -0.573 0.000 0.804 17 K HN 0.546 nan 8.250 nan 0.000 0.496 18 G N 1.293 110.048 108.800 -0.076 0.000 2.813 18 G HA2 -0.119 3.841 3.960 0.000 0.000 0.209 18 G HA3 -0.119 3.841 3.960 0.000 0.000 0.209 18 G C 0.351 175.084 174.900 -0.278 0.000 1.150 18 G CA 0.075 45.175 45.100 0.001 0.000 0.785 18 G HN 0.470 nan 8.290 nan 0.000 0.535 19 Q N -1.875 117.724 119.800 -0.334 0.000 2.482 19 Q HA 0.377 4.717 4.340 0.000 0.000 0.286 19 Q C -2.803 173.060 176.000 -0.229 0.000 1.007 19 Q CA -1.795 53.731 55.803 -0.462 0.000 0.801 19 Q CB 1.706 30.023 28.738 -0.701 0.000 1.455 19 Q HN -0.146 nan 8.270 nan 0.000 0.398 20 P HA -0.084 nan 4.420 nan 0.000 0.223 20 P C -0.535 176.720 177.300 -0.075 0.000 1.144 20 P CA 1.028 64.071 63.100 -0.094 0.000 0.783 20 P CB 0.247 31.910 31.700 -0.061 0.000 0.771 21 R N -0.853 119.602 120.500 -0.074 0.000 2.368 21 R HA 0.484 4.824 4.340 0.000 0.000 0.302 21 R C 1.357 177.623 176.300 -0.056 0.000 1.002 21 R CA -0.109 55.964 56.100 -0.044 0.000 0.929 21 R CB 0.885 31.178 30.300 -0.012 0.000 1.073 21 R HN 0.006 nan 8.270 nan 0.000 0.464 22 G N 1.049 109.821 108.800 -0.046 0.000 3.044 22 G HA2 -0.030 3.930 3.960 0.000 0.000 0.223 22 G HA3 -0.030 3.930 3.960 0.000 0.000 0.223 22 G C 1.142 176.028 174.900 -0.023 0.000 1.123 22 G CA 0.169 45.237 45.100 -0.053 0.000 0.765 22 G HN 0.745 nan 8.290 nan 0.000 0.546 23 G N 0.637 109.434 108.800 -0.006 0.000 2.470 23 G HA2 -0.162 3.798 3.960 0.000 0.000 0.220 23 G HA3 -0.162 3.798 3.960 0.000 0.000 0.220 23 G C 1.557 176.469 174.900 0.021 0.000 1.121 23 G CA 0.947 46.053 45.100 0.010 0.000 0.766 23 G HN 0.317 nan 8.290 nan 0.000 0.553 24 V N 0.311 120.239 119.914 0.022 0.000 3.186 24 V HA -0.090 4.030 4.120 0.000 0.000 0.270 24 V C 2.359 178.485 176.094 0.053 0.000 1.149 24 V CA 1.952 64.278 62.300 0.042 0.000 1.160 24 V CB -0.313 31.541 31.823 0.051 0.000 0.758 24 V HN 0.578 nan 8.190 nan 0.000 0.516 25 E N -0.414 119.810 120.200 0.040 0.000 2.158 25 E HA -0.140 4.210 4.350 0.000 0.000 0.191 25 E C 1.872 178.517 176.600 0.075 0.000 0.982 25 E CA 0.746 57.187 56.400 0.067 0.000 0.823 25 E CB -0.046 29.680 29.700 0.044 0.000 0.766 25 E HN 0.564 nan 8.360 nan 0.000 0.468 26 K N 0.589 121.021 120.400 0.052 0.000 2.525 26 K HA 0.024 4.344 4.320 0.000 0.000 0.192 26 K C 1.826 178.455 176.600 0.048 0.000 1.029 26 K CA 0.294 56.609 56.287 0.046 0.000 1.029 26 K CB 0.200 32.720 32.500 0.033 0.000 0.814 26 K HN 0.114 nan 8.250 nan 0.000 0.503 27 G N 2.925 111.759 108.800 0.057 0.000 2.514 27 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 27 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 27 G C -1.022 173.908 174.900 0.049 0.000 1.198 27 G CA 0.664 45.795 45.100 0.053 0.000 0.780 27 G HN 0.217 nan 8.290 nan 0.000 0.565 28 P HA -0.094 nan 4.420 nan 0.000 0.215 28 P C 2.245 179.568 177.300 0.038 0.000 1.157 28 P CA 2.209 65.341 63.100 0.052 0.000 0.874 28 P CB -0.199 31.542 31.700 0.068 0.000 0.790 29 A N -0.263 122.580 122.820 0.038 0.000 1.902 29 A HA -0.130 4.190 4.320 0.000 0.000 0.217 29 A C 2.316 179.914 177.584 0.023 0.000 1.181 29 A CA 2.153 54.206 52.037 0.028 0.000 0.623 29 A CB -1.618 17.399 19.000 0.027 0.000 0.818 29 A HN 0.196 nan 8.150 nan 0.000 0.443 30 A N -0.230 122.605 122.820 0.026 0.000 1.877 30 A HA -0.040 4.280 4.320 0.000 0.000 0.216 30 A C 2.182 179.777 177.584 0.019 0.000 1.186 30 A CA 1.507 53.557 52.037 0.022 0.000 0.620 30 A CB -0.612 18.403 19.000 0.025 0.000 0.822 30 A HN 0.469 nan 8.150 nan 0.000 0.443 31 L N -1.212 120.023 121.223 0.020 0.000 2.056 31 L HA -0.161 4.179 4.340 0.000 0.000 0.207 31 L C 2.877 179.754 176.870 0.011 0.000 1.078 31 L CA 1.288 56.136 54.840 0.014 0.000 0.749 31 L CB -0.473 41.594 42.059 0.013 0.000 0.901 31 L HN 0.353 nan 8.230 nan 0.000 0.433 32 R N 0.089 120.597 120.500 0.013 0.000 2.115 32 R HA -0.168 4.172 4.340 0.000 0.000 0.230 32 R C 2.274 178.579 176.300 0.007 0.000 1.111 32 R CA 0.996 57.102 56.100 0.009 0.000 0.976 32 R CB -0.185 30.121 30.300 0.010 0.000 0.870 32 R HN 0.285 nan 8.270 nan 0.000 0.445 33 K N 0.660 121.066 120.400 0.010 0.000 2.288 33 K HA -0.032 4.288 4.320 0.000 0.000 0.201 33 K C 1.613 178.217 176.600 0.008 0.000 1.048 33 K CA 1.070 57.362 56.287 0.009 0.000 0.956 33 K CB 0.096 32.602 32.500 0.011 0.000 0.746 33 K HN 0.102 nan 8.250 nan 0.000 0.461 34 A N 0.347 123.172 122.820 0.009 0.000 2.206 34 A HA 0.161 4.481 4.320 0.000 0.000 0.211 34 A C 1.227 178.815 177.584 0.007 0.000 1.158 34 A CA 0.872 52.914 52.037 0.009 0.000 0.761 34 A CB -0.295 18.712 19.000 0.012 0.000 0.801 34 A HN 0.513 nan 8.150 nan 0.000 0.473 35 G N -1.356 107.446 108.800 0.004 0.000 2.130 35 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 35 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 35 G C 0.668 175.567 174.900 -0.001 0.000 0.999 35 G CA 0.483 45.583 45.100 0.001 0.000 0.686 35 G HN 0.831 nan 8.290 nan 0.000 0.515 36 L N 0.639 121.861 121.223 -0.001 0.000 1.990 36 L HA -0.048 4.292 4.340 0.000 0.000 0.213 36 L C 2.844 179.706 176.870 -0.013 0.000 1.072 36 L CA 3.037 57.875 54.840 -0.004 0.000 0.755 36 L CB -0.899 41.159 42.059 -0.002 0.000 0.889 36 L HN 0.355 nan 8.230 nan 0.000 0.432 37 V N -0.136 119.769 119.914 -0.015 0.000 2.231 37 V HA -0.329 3.791 4.120 0.000 0.000 0.248 37 V C 2.620 178.699 176.094 -0.025 0.000 1.054 37 V CA 2.097 64.382 62.300 -0.025 0.000 1.015 37 V CB -0.874 30.938 31.823 -0.018 0.000 0.638 37 V HN 0.446 nan 8.190 nan 0.000 0.444 38 E N 0.168 120.358 120.200 -0.016 0.000 2.118 38 E HA -0.193 4.157 4.350 0.000 0.000 0.195 38 E C 2.181 178.774 176.600 -0.012 0.000 0.992 38 E CA 1.243 57.635 56.400 -0.013 0.000 0.804 38 E CB -0.332 29.363 29.700 -0.007 0.000 0.741 38 E HN 0.579 nan 8.360 nan 0.000 0.458 39 K N 0.047 120.441 120.400 -0.010 0.000 2.062 39 K HA 0.004 4.324 4.320 0.000 0.000 0.205 39 K C 2.169 178.762 176.600 -0.011 0.000 1.051 39 K CA 0.749 57.032 56.287 -0.006 0.000 0.941 39 K CB -0.198 32.301 32.500 -0.002 0.000 0.719 39 K HN 0.123 nan 8.250 nan 0.000 0.440 40 L N 1.292 122.498 121.223 -0.027 0.000 2.127 40 L HA -0.207 4.133 4.340 0.000 0.000 0.211 40 L C 2.147 178.988 176.870 -0.049 0.000 1.089 40 L CA 1.357 56.163 54.840 -0.057 0.000 0.757 40 L CB -0.296 41.690 42.059 -0.123 0.000 0.899 40 L HN 0.166 nan 8.230 nan 0.000 0.434 41 K N -0.005 120.374 120.400 -0.035 0.000 2.288 41 K HA -0.137 4.183 4.320 0.000 0.000 0.201 41 K C 1.491 178.089 176.600 -0.003 0.000 1.048 41 K CA 0.806 57.081 56.287 -0.020 0.000 0.956 41 K CB 0.034 32.522 32.500 -0.020 0.000 0.746 41 K HN 0.340 nan 8.250 nan 0.000 0.461 42 E N 0.689 120.888 120.200 -0.001 0.000 2.502 42 E HA -0.051 4.299 4.350 0.000 0.000 0.194 42 E C 0.581 177.189 176.600 0.013 0.000 1.062 42 E CA 0.354 56.757 56.400 0.004 0.000 0.867 42 E CB 0.238 29.939 29.700 0.003 0.000 0.888 42 E HN 0.332 nan 8.360 nan 0.000 0.510 43 T N -2.077 112.495 114.554 0.030 0.000 2.902 43 T HA 0.076 4.426 4.350 0.000 0.000 0.287 43 T C 1.266 176.007 174.700 0.068 0.000 1.048 43 T CA -0.570 61.569 62.100 0.064 0.000 0.941 43 T CB 0.978 69.931 68.868 0.142 0.000 1.432 43 T HN 0.135 nan 8.240 nan 0.000 0.586 44 E N -0.805 119.448 120.200 0.090 0.000 2.427 44 E HA -0.020 4.330 4.350 0.000 0.000 0.196 44 E C -0.556 176.000 176.600 -0.073 0.000 1.028 44 E CA 0.183 56.567 56.400 -0.027 0.000 0.864 44 E CB -0.242 29.397 29.700 -0.101 0.000 0.813 44 E HN 0.659 nan 8.360 nan 0.000 0.514 45 Y N 1.279 121.564 120.300 -0.026 0.000 2.354 45 Y HA 0.309 4.859 4.550 0.000 0.000 0.322 45 Y C 0.687 176.538 175.900 -0.082 0.000 1.253 45 Y CA -1.112 56.953 58.100 -0.059 0.000 1.272 45 Y CB 0.664 39.046 38.460 -0.130 0.000 1.255 45 Y HN -0.109 nan 8.280 nan 0.000 0.500 46 N N 0.341 119.096 118.700 0.091 0.000 2.508 46 N HA 0.535 5.275 4.740 0.000 0.000 0.285 46 N C -1.294 174.209 175.510 -0.012 0.000 1.144 46 N CA -0.305 52.758 53.050 0.021 0.000 0.978 46 N CB 1.925 40.417 38.487 0.009 0.000 1.180 46 N HN 0.267 nan 8.380 nan 0.000 0.484 47 V N 1.407 121.298 119.914 -0.039 0.000 2.735 47 V HA 0.507 4.627 4.120 0.000 0.000 0.310 47 V C 0.008 176.074 176.094 -0.047 0.000 1.061 47 V CA -0.813 61.444 62.300 -0.072 0.000 0.913 47 V CB 2.331 34.096 31.823 -0.097 0.000 1.005 47 V HN 0.500 nan 8.190 nan 0.000 0.428 48 R N 1.830 122.302 120.500 -0.046 0.000 2.621 48 R HA 0.447 4.787 4.340 0.000 0.000 0.292 48 R C -1.634 174.659 176.300 -0.012 0.000 0.969 48 R CA -0.608 55.478 56.100 -0.023 0.000 0.887 48 R CB 1.959 32.254 30.300 -0.009 0.000 1.180 48 R HN 0.802 nan 8.270 nan 0.000 0.450 49 D N 1.761 122.158 120.400 -0.006 0.000 2.460 49 D HA 0.071 4.711 4.640 0.000 0.000 0.232 49 D C 0.762 177.082 176.300 0.033 0.000 1.079 49 D CA -0.145 53.862 54.000 0.012 0.000 0.864 49 D CB 0.542 41.340 40.800 -0.003 0.000 1.048 49 D HN 0.512 nan 8.370 nan 0.000 0.523 50 H N 3.614 122.666 119.070 -0.030 0.000 2.561 50 H HA 0.049 4.606 4.556 0.000 0.000 0.278 50 H C 0.825 176.131 175.328 -0.035 0.000 1.014 50 H CA 1.421 57.450 56.048 -0.031 0.000 1.211 50 H CB 0.185 29.930 29.762 -0.028 0.000 1.365 50 H HN 0.692 nan 8.280 nan 0.000 0.594 51 G N 0.935 109.786 108.800 0.085 0.000 2.828 51 G HA2 -0.247 3.713 3.960 0.000 0.000 0.463 51 G HA3 -0.247 3.713 3.960 0.000 0.000 0.463 51 G C -1.152 173.802 174.900 0.090 0.000 1.394 51 G CA -0.092 45.035 45.100 0.045 0.000 0.862 51 G HN 0.443 nan 8.290 nan 0.000 0.540 52 D N -0.069 120.348 120.400 0.029 0.000 2.255 52 D HA 0.552 5.192 4.640 0.000 0.000 0.249 52 D C 1.154 177.410 176.300 -0.074 0.000 1.078 52 D CA -0.300 53.695 54.000 -0.007 0.000 0.896 52 D CB 0.929 41.720 40.800 -0.015 0.000 1.194 52 D HN 0.537 nan 8.370 nan 0.000 0.429 53 L N 1.075 122.184 121.223 -0.191 0.000 2.452 53 L HA 0.434 4.774 4.340 0.000 0.000 0.267 53 L C 0.429 176.949 176.870 -0.583 0.000 1.188 53 L CA -0.701 53.908 54.840 -0.386 0.000 0.821 53 L CB 0.592 42.315 42.059 -0.561 0.000 1.102 53 L HN 0.367 nan 8.230 nan 0.000 0.470 54 A N 2.775 125.314 122.820 -0.469 0.000 2.249 54 A HA 0.605 4.926 4.320 0.000 0.000 0.314 54 A C -0.929 176.456 177.584 -0.331 0.000 1.290 54 A CA -0.388 51.451 52.037 -0.330 0.000 0.893 54 A CB -0.054 18.861 19.000 -0.142 0.000 1.165 54 A HN 0.431 nan 8.150 nan 0.000 0.530 55 F N 3.141 123.132 119.950 0.069 0.000 2.350 55 F HA 0.355 4.882 4.527 0.000 0.000 0.365 55 F C 0.630 176.480 175.800 0.083 0.000 1.122 55 F CA -0.953 57.103 58.000 0.093 0.000 1.139 55 F CB 1.291 40.435 39.000 0.241 0.000 1.220 55 F HN 0.402 nan 8.300 nan 0.000 0.499 56 V N 0.330 120.368 119.914 0.206 0.000 2.405 56 V HA 0.269 4.389 4.120 0.000 0.000 0.264 56 V C 0.137 176.316 176.094 0.142 0.000 1.048 56 V CA -0.726 61.651 62.300 0.127 0.000 0.966 56 V CB 0.633 32.494 31.823 0.062 0.000 1.015 56 V HN 0.479 nan 8.190 nan 0.000 0.477 57 D N 4.002 124.481 120.400 0.133 0.000 2.383 57 D HA 0.223 4.863 4.640 0.000 0.000 0.252 57 D C 0.007 176.352 176.300 0.076 0.000 1.166 57 D CA 0.075 54.146 54.000 0.117 0.000 0.879 57 D CB 1.737 42.591 40.800 0.091 0.000 1.164 57 D HN 0.525 nan 8.370 nan 0.000 0.462 58 V N 7.466 127.423 119.914 0.071 0.000 2.521 58 V HA 0.066 4.186 4.120 0.000 0.000 0.286 58 V C -0.791 175.330 176.094 0.044 0.000 1.034 58 V CA -1.001 61.327 62.300 0.048 0.000 1.045 58 V CB 0.885 32.733 31.823 0.041 0.000 0.974 58 V HN 0.630 nan 8.190 nan 0.000 0.480 59 P HA -0.154 nan 4.420 nan 0.000 0.207 59 P C 0.339 177.660 177.300 0.035 0.000 0.993 59 P CA 0.769 63.889 63.100 0.032 0.000 0.885 59 P CB 0.045 31.762 31.700 0.027 0.000 0.600 60 N N 1.897 120.618 118.700 0.034 0.000 2.670 60 N HA -0.020 4.720 4.740 0.000 0.000 0.296 60 N C -0.001 175.538 175.510 0.049 0.000 1.216 60 N CA 0.444 53.517 53.050 0.039 0.000 1.123 60 N CB -0.878 37.631 38.487 0.037 0.000 1.459 60 N HN 0.213 nan 8.380 nan 0.000 0.509 61 D N 0.693 121.125 120.400 0.053 0.000 2.767 61 D HA 0.075 4.715 4.640 0.000 0.000 0.241 61 D C -0.373 175.976 176.300 0.082 0.000 1.187 61 D CA -0.163 53.878 54.000 0.068 0.000 0.999 61 D CB -0.001 40.840 40.800 0.069 0.000 1.042 61 D HN 0.057 nan 8.370 nan 0.000 0.510 62 S N 2.005 117.757 115.700 0.086 0.000 2.552 62 S HA 0.134 4.604 4.470 0.000 0.000 0.289 62 S C -2.174 172.508 174.600 0.137 0.000 1.304 62 S CA -0.748 57.510 58.200 0.097 0.000 1.063 62 S CB 0.757 64.014 63.200 0.096 0.000 0.848 62 S HN 0.347 nan 8.310 nan 0.000 0.499 63 P HA 0.069 nan 4.420 nan 0.000 0.268 63 P C -0.679 176.753 177.300 0.220 0.000 1.204 63 P CA -0.136 63.057 63.100 0.155 0.000 0.768 63 P CB 0.217 31.974 31.700 0.096 0.000 0.842 64 F N 4.854 124.860 119.950 0.092 0.000 2.451 64 F HA 0.142 4.669 4.527 0.000 0.000 0.356 64 F C 1.334 177.182 175.800 0.080 0.000 1.178 64 F CA 0.339 58.397 58.000 0.098 0.000 1.210 64 F CB -0.746 38.339 39.000 0.142 0.000 1.504 64 F HN 0.519 nan 8.300 nan 0.000 0.598 65 Q N 1.899 121.587 119.800 -0.187 0.000 1.980 65 Q HA -0.367 3.973 4.340 0.000 0.000 0.328 65 Q C 1.226 177.187 176.000 -0.065 0.000 1.949 65 Q CA 2.549 58.233 55.803 -0.198 0.000 0.868 65 Q CB -1.405 27.116 28.738 -0.361 0.000 1.785 65 Q HN 0.642 nan 8.270 nan 0.000 0.713 66 I N 0.203 120.749 120.570 -0.040 0.000 2.947 66 I HA 0.041 4.211 4.170 0.000 0.000 0.263 66 I C 0.753 176.907 176.117 0.062 0.000 1.130 66 I CA 0.125 61.429 61.300 0.008 0.000 1.448 66 I CB 0.488 38.486 38.000 -0.004 0.000 1.222 66 I HN 0.070 nan 8.210 nan 0.000 0.453 67 V N 3.505 123.490 119.914 0.118 0.000 2.681 67 V HA -0.153 3.967 4.120 0.000 0.000 0.306 67 V C 0.226 176.417 176.094 0.161 0.000 1.077 67 V CA 0.762 63.164 62.300 0.169 0.000 1.224 67 V CB -0.450 31.547 31.823 0.290 0.000 0.879 67 V HN 0.274 nan 8.190 nan 0.000 0.494 68 K N 4.375 124.848 120.400 0.122 0.000 2.138 68 K HA 0.388 4.708 4.320 0.000 0.000 0.263 68 K C 0.361 177.034 176.600 0.122 0.000 0.965 68 K CA -0.775 55.571 56.287 0.100 0.000 0.868 68 K CB 0.746 33.274 32.500 0.048 0.000 1.083 68 K HN 0.724 nan 8.250 nan 0.000 0.443 69 N N 1.650 120.419 118.700 0.115 0.000 2.705 69 N HA -0.141 4.599 4.740 0.000 0.000 0.255 69 N C -1.893 173.729 175.510 0.187 0.000 1.008 69 N CA 0.396 53.521 53.050 0.125 0.000 0.742 69 N CB -0.943 37.598 38.487 0.090 0.000 0.906 69 N HN 0.570 nan 8.380 nan 0.000 0.541 70 P HA -0.154 nan 4.420 nan 0.000 0.218 70 P C 1.217 178.630 177.300 0.188 0.000 1.149 70 P CA 1.258 64.556 63.100 0.329 0.000 0.817 70 P CB 0.258 32.158 31.700 0.332 0.000 0.785 71 R N -0.150 120.404 120.500 0.090 0.000 2.066 71 R HA 0.064 4.404 4.340 0.000 0.000 0.224 71 R C 2.732 179.020 176.300 -0.020 0.000 1.122 71 R CA 1.272 57.368 56.100 -0.006 0.000 0.974 71 R CB -0.840 29.472 30.300 0.020 0.000 0.871 71 R HN 0.130 nan 8.270 nan 0.000 0.435 72 S N 0.686 116.428 115.700 0.070 0.000 2.383 72 S HA -0.111 4.359 4.470 0.000 0.000 0.229 72 S C 2.090 176.785 174.600 0.157 0.000 1.030 72 S CA 1.312 59.594 58.200 0.137 0.000 1.002 72 S CB -0.144 63.175 63.200 0.198 0.000 0.829 72 S HN 0.066 nan 8.310 nan 0.000 0.467 73 V N 1.380 121.398 119.914 0.173 0.000 2.407 73 V HA -0.019 4.101 4.120 0.000 0.000 0.245 73 V C 2.641 178.614 176.094 -0.203 0.000 1.041 73 V CA 1.705 64.037 62.300 0.053 0.000 1.040 73 V CB -1.419 30.604 31.823 0.333 0.000 0.671 73 V HN 0.565 nan 8.190 nan 0.000 0.455 74 G N 0.055 108.589 108.800 -0.444 0.000 2.432 74 G HA2 -0.300 3.661 3.960 0.000 0.000 0.219 74 G HA3 -0.300 3.661 3.960 0.000 0.000 0.219 74 G C 1.599 176.355 174.900 -0.241 0.000 1.135 74 G CA 1.199 45.798 45.100 -0.835 0.000 0.767 74 G HN 0.473 nan 8.290 nan 0.000 0.550 75 K N 1.004 121.243 120.400 -0.268 0.000 2.076 75 K HA 0.315 4.635 4.320 0.000 0.000 0.204 75 K C 2.638 179.066 176.600 -0.286 0.000 1.051 75 K CA 1.299 57.426 56.287 -0.268 0.000 0.949 75 K CB -0.567 31.845 32.500 -0.146 0.000 0.726 75 K HN 0.111 nan 8.250 nan 0.000 0.443 76 A N 1.220 123.834 122.820 -0.344 0.000 1.902 76 A HA -0.162 4.158 4.320 0.000 0.000 0.217 76 A C 1.886 179.294 177.584 -0.294 0.000 1.181 76 A CA 1.812 53.605 52.037 -0.406 0.000 0.623 76 A CB -0.714 17.378 19.000 -1.513 0.000 0.818 76 A HN 0.415 nan 8.150 nan 0.000 0.443 77 N N -0.421 118.093 118.700 -0.311 0.000 2.244 77 N HA -0.151 4.589 4.740 0.000 0.000 0.183 77 N C 1.712 177.032 175.510 -0.317 0.000 1.016 77 N CA 1.330 54.339 53.050 -0.069 0.000 0.866 77 N CB -0.322 38.334 38.487 0.282 0.000 0.980 77 N HN 0.772 nan 8.380 nan 0.000 0.430 78 E N 1.172 120.832 120.200 -0.900 0.000 2.160 78 E HA -0.207 4.143 4.350 0.000 0.000 0.195 78 E C 1.543 177.703 176.600 -0.733 0.000 0.991 78 E CA 1.050 56.426 56.400 -1.707 0.000 0.810 78 E CB 0.198 28.866 29.700 -1.719 0.000 0.742 78 E HN 0.468 nan 8.360 nan 0.000 0.466 79 Q N 0.145 119.705 119.800 -0.399 0.000 1.994 79 Q HA -0.143 4.197 4.340 0.000 0.000 0.198 79 Q C 2.380 178.300 176.000 -0.134 0.000 0.976 79 Q CA 1.079 56.760 55.803 -0.204 0.000 0.828 79 Q CB -0.310 28.372 28.738 -0.093 0.000 0.894 79 Q HN 0.220 nan 8.270 nan 0.000 0.432 80 L N 1.410 122.596 121.223 -0.061 0.000 2.034 80 L HA -0.272 4.068 4.340 0.000 0.000 0.217 80 L C 2.281 179.150 176.870 -0.002 0.000 1.077 80 L CA 2.350 57.190 54.840 -0.000 0.000 0.769 80 L CB -0.920 41.184 42.059 0.076 0.000 0.890 80 L HN 0.250 nan 8.230 nan 0.000 0.435 81 A N -1.127 121.696 122.820 0.006 0.000 1.978 81 A HA -0.108 4.212 4.320 0.000 0.000 0.220 81 A C 2.395 179.994 177.584 0.026 0.000 1.170 81 A CA 1.911 53.999 52.037 0.085 0.000 0.636 81 A CB -1.028 18.106 19.000 0.224 0.000 0.810 81 A HN 0.616 nan 8.150 nan 0.000 0.448 82 A N -0.756 122.031 122.820 -0.055 0.000 1.897 82 A HA 0.108 4.428 4.320 0.000 0.000 0.215 82 A C 2.209 179.770 177.584 -0.038 0.000 1.181 82 A CA 1.496 53.504 52.037 -0.048 0.000 0.620 82 A CB -0.791 18.156 19.000 -0.089 0.000 0.821 82 A HN 0.335 nan 8.150 nan 0.000 0.443 83 V N -0.270 119.603 119.914 -0.068 0.000 2.295 83 V HA -0.218 3.902 4.120 0.000 0.000 0.246 83 V C 2.578 178.620 176.094 -0.087 0.000 1.049 83 V CA 2.005 64.237 62.300 -0.114 0.000 1.024 83 V CB -0.767 30.908 31.823 -0.247 0.000 0.648 83 V HN 0.350 nan 8.190 nan 0.000 0.447 84 V N 0.368 120.255 119.914 -0.046 0.000 2.407 84 V HA -0.260 3.860 4.120 0.000 0.000 0.248 84 V C 2.686 178.791 176.094 0.017 0.000 1.055 84 V CA 1.992 64.289 62.300 -0.004 0.000 1.049 84 V CB -1.106 30.753 31.823 0.061 0.000 0.662 84 V HN 0.566 nan 8.190 nan 0.000 0.455 85 A N 0.037 122.876 122.820 0.032 0.000 1.972 85 A HA -0.235 4.085 4.320 0.000 0.000 0.219 85 A C 2.187 179.776 177.584 0.008 0.000 1.169 85 A CA 1.967 54.023 52.037 0.033 0.000 0.635 85 A CB -0.404 18.621 19.000 0.041 0.000 0.810 85 A HN 0.597 nan 8.150 nan 0.000 0.446 86 E N 0.232 120.434 120.200 0.003 0.000 2.046 86 E HA -0.146 4.204 4.350 0.000 0.000 0.190 86 E C 2.096 178.701 176.600 0.010 0.000 0.982 86 E CA 2.311 58.715 56.400 0.008 0.000 0.800 86 E CB -0.736 28.974 29.700 0.018 0.000 0.756 86 E HN 0.564 nan 8.360 nan 0.000 0.449 87 T N -1.257 113.299 114.554 0.004 0.000 2.821 87 T HA -0.132 4.218 4.350 0.000 0.000 0.267 87 T C 1.758 176.460 174.700 0.003 0.000 1.046 87 T CA 1.082 63.188 62.100 0.010 0.000 1.139 87 T CB -0.257 68.610 68.868 -0.002 0.000 0.871 87 T HN 0.064 nan 8.240 nan 0.000 0.454 88 Q N 1.066 120.860 119.800 -0.011 0.000 2.124 88 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 88 Q C 2.262 178.236 176.000 -0.044 0.000 0.977 88 Q CA 1.651 57.441 55.803 -0.023 0.000 0.850 88 Q CB -0.365 28.355 28.738 -0.031 0.000 0.901 88 Q HN 0.675 nan 8.270 nan 0.000 0.429 89 K N 0.573 120.949 120.400 -0.039 0.000 2.217 89 K HA -0.039 4.281 4.320 0.000 0.000 0.202 89 K C 1.292 177.893 176.600 0.002 0.000 1.051 89 K CA 0.604 56.872 56.287 -0.031 0.000 0.952 89 K CB 0.166 32.654 32.500 -0.021 0.000 0.736 89 K HN 0.048 nan 8.250 nan 0.000 0.453 90 N N 0.775 119.481 118.700 0.011 0.000 2.609 90 N HA -0.039 4.701 4.740 0.000 0.000 0.190 90 N C 0.279 175.808 175.510 0.032 0.000 1.157 90 N CA 1.191 54.253 53.050 0.021 0.000 0.918 90 N CB 0.270 38.771 38.487 0.023 0.000 0.978 90 N HN 0.452 nan 8.380 nan 0.000 0.448 91 G N 1.177 110.001 108.800 0.041 0.000 2.295 91 G HA2 -0.264 3.696 3.960 0.000 0.000 0.287 91 G HA3 -0.264 3.696 3.960 0.000 0.000 0.287 91 G C 0.166 175.112 174.900 0.076 0.000 1.055 91 G CA 0.960 46.102 45.100 0.071 0.000 0.922 91 G HN 0.544 nan 8.290 nan 0.000 0.503 92 T N -2.010 112.583 114.554 0.066 0.000 2.916 92 T HA 0.733 5.083 4.350 0.000 0.000 0.292 92 T C 0.248 174.984 174.700 0.059 0.000 1.064 92 T CA -1.087 61.050 62.100 0.061 0.000 1.011 92 T CB 1.811 70.698 68.868 0.032 0.000 1.152 92 T HN 0.602 nan 8.240 nan 0.000 0.510 93 I N 3.591 124.197 120.570 0.060 0.000 2.371 93 I HA 0.278 4.448 4.170 0.000 0.000 0.290 93 I C 0.892 177.011 176.117 0.004 0.000 1.028 93 I CA -0.602 60.734 61.300 0.059 0.000 1.345 93 I CB 1.315 39.400 38.000 0.142 0.000 1.407 93 I HN 0.820 nan 8.210 nan 0.000 0.501 94 S N 6.118 121.795 115.700 -0.039 0.000 2.537 94 S HA 0.618 5.088 4.470 0.000 0.000 0.275 94 S C -0.498 174.099 174.600 -0.005 0.000 1.272 94 S CA -0.702 57.474 58.200 -0.040 0.000 1.050 94 S CB 1.657 64.814 63.200 -0.070 0.000 0.961 94 S HN 0.346 nan 8.310 nan 0.000 0.496 95 V N 3.664 123.586 119.914 0.012 0.000 2.482 95 V HA 0.383 4.503 4.120 0.000 0.000 0.295 95 V C -0.600 175.514 176.094 0.033 0.000 1.026 95 V CA -0.745 61.580 62.300 0.042 0.000 0.856 95 V CB 1.766 33.636 31.823 0.077 0.000 1.001 95 V HN 0.858 nan 8.190 nan 0.000 0.424 96 V N 6.600 126.543 119.914 0.048 0.000 2.350 96 V HA 0.410 4.530 4.120 0.000 0.000 0.276 96 V C -0.009 176.123 176.094 0.063 0.000 1.028 96 V CA -0.405 61.933 62.300 0.064 0.000 0.860 96 V CB 1.555 33.439 31.823 0.101 0.000 0.990 96 V HN 0.649 nan 8.190 nan 0.000 0.453 97 L N 5.979 127.239 121.223 0.061 0.000 2.288 97 L HA 0.597 4.937 4.340 0.000 0.000 0.283 97 L C 0.920 177.844 176.870 0.091 0.000 1.072 97 L CA 0.089 54.963 54.840 0.058 0.000 0.862 97 L CB 0.466 42.553 42.059 0.047 0.000 1.245 97 L HN 0.757 nan 8.230 nan 0.000 0.432 98 G N 1.335 110.194 108.800 0.097 0.000 2.971 98 G HA2 0.678 4.638 3.960 0.000 0.000 0.235 98 G HA3 0.678 4.638 3.960 0.000 0.000 0.235 98 G C 0.189 175.169 174.900 0.133 0.000 1.351 98 G CA 0.106 45.291 45.100 0.142 0.000 1.039 98 G HN 0.534 nan 8.290 nan 0.000 0.563 99 G N -0.717 108.184 108.800 0.168 0.000 3.374 99 G HA2 0.412 4.372 3.960 0.000 0.000 0.200 99 G HA3 0.412 4.372 3.960 0.000 0.000 0.200 99 G C -0.157 174.833 174.900 0.150 0.000 1.801 99 G CA 0.504 45.690 45.100 0.144 0.000 0.842 99 G HN 0.819 nan 8.290 nan 0.000 0.688 100 D N -2.027 118.481 120.400 0.179 0.000 2.357 100 D HA 0.076 4.716 4.640 0.000 0.000 0.242 100 D C 0.697 177.184 176.300 0.313 0.000 1.153 100 D CA -0.231 53.916 54.000 0.246 0.000 0.918 100 D CB 0.620 41.558 40.800 0.231 0.000 1.181 100 D HN 0.494 nan 8.370 nan 0.000 0.435 101 H N -0.785 118.430 119.070 0.241 0.000 2.563 101 H HA -0.059 4.497 4.556 -0.000 0.000 0.272 101 H C 1.391 176.869 175.328 0.249 0.000 1.005 101 H CA 0.343 56.518 56.048 0.211 0.000 1.171 101 H CB 0.397 30.278 29.762 0.199 0.000 1.351 101 H HN 0.513 nan 8.280 nan 0.000 0.602 102 S N -0.291 115.621 115.700 0.355 0.000 2.453 102 S HA -0.119 4.351 4.470 0.000 0.000 0.231 102 S C 1.919 176.637 174.600 0.197 0.000 1.005 102 S CA 0.361 58.698 58.200 0.228 0.000 0.949 102 S CB -0.047 63.274 63.200 0.203 0.000 0.774 102 S HN 0.299 nan 8.310 nan 0.000 0.510 103 M N 1.823 121.554 119.600 0.218 0.000 2.539 103 M HA 0.183 4.663 4.480 0.000 0.000 0.261 103 M C 2.311 178.742 176.300 0.219 0.000 1.069 103 M CA 0.711 56.109 55.300 0.163 0.000 1.081 103 M CB -1.930 30.766 32.600 0.161 0.000 1.412 103 M HN 0.575 nan 8.290 nan 0.000 0.482 104 A N 0.532 123.517 122.820 0.274 0.000 2.019 104 A HA -0.132 4.188 4.320 0.000 0.000 0.219 104 A C 2.239 179.958 177.584 0.225 0.000 1.164 104 A CA 1.109 53.310 52.037 0.273 0.000 0.644 104 A CB -0.696 18.465 19.000 0.269 0.000 0.805 104 A HN 0.479 nan 8.150 nan 0.000 0.449 105 I N -0.470 120.222 120.570 0.204 0.000 2.142 105 I HA -0.226 3.944 4.170 0.000 0.000 0.240 105 I C 2.733 179.013 176.117 0.271 0.000 1.078 105 I CA 1.368 62.785 61.300 0.194 0.000 1.343 105 I CB -0.748 37.358 38.000 0.177 0.000 1.046 105 I HN 0.390 nan 8.210 nan 0.000 0.405 106 G N -0.487 108.499 108.800 0.309 0.000 2.402 106 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 106 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 106 G C 1.772 176.811 174.900 0.231 0.000 1.162 106 G CA 0.973 46.266 45.100 0.322 0.000 0.777 106 G HN 0.389 nan 8.290 nan 0.000 0.539 107 S N 0.318 116.143 115.700 0.208 0.000 2.343 107 S HA -0.067 4.403 4.470 0.000 0.000 0.219 107 S C 2.423 177.146 174.600 0.205 0.000 1.033 107 S CA 1.219 59.551 58.200 0.221 0.000 1.014 107 S CB -0.320 63.048 63.200 0.281 0.000 0.915 107 S HN 0.335 nan 8.310 nan 0.000 0.435 108 I N 0.882 121.499 120.570 0.078 0.000 2.252 108 I HA -0.117 4.053 4.170 0.000 0.000 0.245 108 I C 2.714 178.867 176.117 0.061 0.000 1.102 108 I CA 1.021 62.266 61.300 -0.092 0.000 1.385 108 I CB -0.548 37.358 38.000 -0.157 0.000 1.064 108 I HN 0.305 nan 8.210 nan 0.000 0.414 109 S N 0.784 116.564 115.700 0.134 0.000 2.348 109 S HA -0.135 4.335 4.470 0.000 0.000 0.221 109 S C 2.113 176.827 174.600 0.189 0.000 1.033 109 S CA 1.602 59.901 58.200 0.165 0.000 1.010 109 S CB -0.668 62.685 63.200 0.256 0.000 0.891 109 S HN 0.629 nan 8.310 nan 0.000 0.442 110 G N -0.014 108.916 108.800 0.217 0.000 2.422 110 G HA2 -0.244 3.717 3.960 0.000 0.000 0.218 110 G HA3 -0.244 3.717 3.960 0.000 0.000 0.218 110 G C 1.154 176.171 174.900 0.195 0.000 1.146 110 G CA 1.071 46.278 45.100 0.177 0.000 0.769 110 G HN 0.690 nan 8.290 nan 0.000 0.547 111 H N 0.487 119.618 119.070 0.102 0.000 2.293 111 H HA 0.047 4.603 4.556 -0.000 0.000 0.300 111 H C 2.778 178.172 175.328 0.109 0.000 1.082 111 H CA 0.965 57.086 56.048 0.123 0.000 1.308 111 H CB 0.094 29.972 29.762 0.193 0.000 1.375 111 H HN 0.336 nan 8.280 nan 0.000 0.495 112 A N 1.098 123.977 122.820 0.098 0.000 2.067 112 A HA -0.128 4.192 4.320 0.000 0.000 0.219 112 A C 2.354 179.978 177.584 0.066 0.000 1.158 112 A CA 1.060 53.109 52.037 0.019 0.000 0.661 112 A CB -0.592 18.401 19.000 -0.012 0.000 0.801 112 A HN 0.498 nan 8.150 nan 0.000 0.452 113 R N -0.470 120.085 120.500 0.090 0.000 2.159 113 R HA -0.108 4.232 4.340 0.000 0.000 0.237 113 R C 1.391 177.719 176.300 0.047 0.000 1.131 113 R CA 1.929 58.075 56.100 0.077 0.000 0.982 113 R CB -0.169 30.189 30.300 0.097 0.000 0.868 113 R HN 0.337 nan 8.270 nan 0.000 0.453 114 V N -1.139 118.793 119.914 0.030 0.000 2.788 114 V HA 0.014 4.134 4.120 0.000 0.000 0.241 114 V C 0.261 176.304 176.094 -0.084 0.000 1.083 114 V CA 0.900 63.157 62.300 -0.072 0.000 1.103 114 V CB -0.042 31.676 31.823 -0.175 0.000 0.800 114 V HN 0.301 nan 8.190 nan 0.000 0.476 115 H N 1.534 120.661 119.070 0.095 0.000 2.632 115 H HA 0.244 4.800 4.556 0.000 0.000 0.258 115 H C -1.744 173.573 175.328 -0.018 0.000 1.278 115 H CA -1.786 54.290 56.048 0.045 0.000 1.352 115 H CB 1.338 31.142 29.762 0.071 0.000 1.418 115 H HN 0.215 nan 8.280 nan 0.000 0.513 116 P HA -0.144 nan 4.420 nan 0.000 0.226 116 P C 0.552 177.866 177.300 0.023 0.000 1.153 116 P CA 0.975 64.103 63.100 0.047 0.000 0.777 116 P CB 0.449 32.175 31.700 0.043 0.000 0.794 117 D N 0.054 120.472 120.400 0.029 0.000 2.460 117 D HA 0.062 4.702 4.640 0.000 0.000 0.229 117 D C 0.684 176.972 176.300 -0.020 0.000 1.170 117 D CA -0.440 53.560 54.000 -0.000 0.000 0.827 117 D CB -0.704 40.095 40.800 -0.002 0.000 0.973 117 D HN 0.130 nan 8.370 nan 0.000 0.496 118 L N 0.124 121.327 121.223 -0.034 0.000 2.439 118 L HA 0.502 4.842 4.340 0.000 0.000 0.261 118 L C 0.250 177.112 176.870 -0.013 0.000 1.153 118 L CA -1.431 53.377 54.840 -0.052 0.000 0.808 118 L CB 0.754 42.710 42.059 -0.172 0.000 1.126 118 L HN 0.153 nan 8.230 nan 0.000 0.460 119 C N 0.025 119.345 119.300 0.032 0.000 2.505 119 C HA 0.963 5.423 4.460 0.000 0.000 0.358 119 C C -0.018 175.048 174.990 0.127 0.000 1.226 119 C CA -0.914 58.147 59.018 0.072 0.000 1.900 119 C CB 1.094 28.890 27.740 0.092 0.000 2.306 119 C HN 0.776 nan 8.230 nan 0.000 0.512 120 V N 1.712 121.711 119.914 0.142 0.000 2.588 120 V HA 0.492 4.612 4.120 0.000 0.000 0.304 120 V C -0.378 175.831 176.094 0.192 0.000 1.042 120 V CA -0.290 62.131 62.300 0.203 0.000 0.877 120 V CB 1.540 33.480 31.823 0.195 0.000 0.996 120 V HN 0.832 nan 8.190 nan 0.000 0.425 121 I N 4.161 124.859 120.570 0.212 0.000 2.354 121 I HA 0.312 4.482 4.170 0.000 0.000 0.286 121 I C -0.866 175.366 176.117 0.191 0.000 1.007 121 I CA -0.240 61.160 61.300 0.166 0.000 1.167 121 I CB 1.295 39.367 38.000 0.120 0.000 1.320 121 I HN 0.654 nan 8.210 nan 0.000 0.458 122 W N 8.227 129.523 121.300 -0.006 0.000 2.282 122 W HA 0.436 5.096 4.660 -0.000 0.000 0.322 122 W C -1.367 175.181 176.519 0.048 0.000 1.011 122 W CA -0.528 56.840 57.345 0.038 0.000 1.392 122 W CB 1.474 30.909 29.460 -0.042 0.000 1.215 122 W HN 0.091 nan 8.180 nan 0.000 0.394 123 V N 7.149 126.959 119.914 -0.174 0.000 2.368 123 V HA 0.240 4.360 4.120 0.000 0.000 0.266 123 V C -0.023 175.931 176.094 -0.234 0.000 1.045 123 V CA 0.357 62.450 62.300 -0.344 0.000 0.899 123 V CB 0.930 32.105 31.823 -1.081 0.000 1.006 123 V HN 0.441 nan 8.190 nan 0.000 0.470 124 D N 3.218 123.650 120.400 0.052 0.000 2.685 124 D HA 0.407 5.047 4.640 0.000 0.000 0.236 124 D C 0.344 176.694 176.300 0.084 0.000 1.233 124 D CA -0.033 54.063 54.000 0.159 0.000 0.760 124 D CB 2.533 43.651 40.800 0.531 0.000 1.410 124 D HN 0.387 nan 8.370 nan 0.000 0.439 125 A N 1.524 124.325 122.820 -0.031 0.000 2.123 125 A HA 0.129 4.449 4.320 0.000 0.000 0.214 125 A C 0.260 177.584 177.584 -0.434 0.000 1.152 125 A CA 1.027 52.904 52.037 -0.265 0.000 0.728 125 A CB -0.252 18.504 19.000 -0.407 0.000 0.814 125 A HN 0.545 nan 8.150 nan 0.000 0.464 126 H N -2.733 116.370 119.070 0.054 0.000 2.771 126 H HA 0.431 4.987 4.556 0.000 0.000 0.367 126 H C 1.224 176.515 175.328 -0.061 0.000 1.172 126 H CA 0.061 56.100 56.048 -0.014 0.000 1.186 126 H CB 1.279 31.045 29.762 0.006 0.000 1.790 126 H HN 0.101 nan 8.280 nan 0.000 0.556 127 T N -2.869 111.614 114.554 -0.118 0.000 3.054 127 T HA -0.008 4.342 4.350 0.000 0.000 0.259 127 T C 0.165 174.725 174.700 -0.232 0.000 1.092 127 T CA 0.406 62.229 62.100 -0.462 0.000 1.121 127 T CB -0.199 68.314 68.868 -0.593 0.000 0.912 127 T HN 0.667 nan 8.240 nan 0.000 0.489 128 D N 0.325 120.681 120.400 -0.072 0.000 2.737 128 D HA -0.149 4.491 4.640 0.000 0.000 0.233 128 D C 0.025 176.238 176.300 -0.145 0.000 1.155 128 D CA 0.407 54.367 54.000 -0.066 0.000 0.667 128 D CB -1.644 39.181 40.800 0.042 0.000 1.060 128 D HN 0.586 nan 8.370 nan 0.000 0.427 129 I N -0.560 119.926 120.570 -0.139 0.000 3.654 129 I HA 0.028 4.198 4.170 0.000 0.000 0.337 129 I C 0.042 176.092 176.117 -0.112 0.000 1.568 129 I CA -0.313 60.911 61.300 -0.128 0.000 1.115 129 I CB 0.062 37.997 38.000 -0.109 0.000 1.300 129 I HN -0.122 nan 8.210 nan 0.000 0.471 130 N N 1.992 120.634 118.700 -0.097 0.000 2.518 130 N HA 0.117 4.857 4.740 0.000 0.000 0.266 130 N C 0.135 175.537 175.510 -0.181 0.000 1.196 130 N CA 0.349 53.337 53.050 -0.103 0.000 0.947 130 N CB 1.210 39.658 38.487 -0.065 0.000 1.098 130 N HN 0.258 nan 8.380 nan 0.000 0.450 131 T N -1.164 113.236 114.554 -0.256 0.000 2.934 131 T HA 0.340 4.690 4.350 0.000 0.000 0.283 131 T C -1.911 172.562 174.700 -0.378 0.000 1.005 131 T CA -1.861 59.908 62.100 -0.551 0.000 1.041 131 T CB 1.830 70.386 68.868 -0.520 0.000 1.042 131 T HN 0.129 nan 8.240 nan 0.000 0.505 132 P HA -0.026 nan 4.420 nan 0.000 0.223 132 P C 1.087 178.352 177.300 -0.058 0.000 1.140 132 P CA 0.905 63.940 63.100 -0.108 0.000 0.783 132 P CB -0.045 31.693 31.700 0.062 0.000 0.759 133 L N -2.001 119.170 121.223 -0.087 0.000 2.221 133 L HA -0.004 4.337 4.340 0.000 0.000 0.202 133 L C 2.513 179.349 176.870 -0.058 0.000 1.074 133 L CA 1.728 56.542 54.840 -0.045 0.000 0.795 133 L CB -1.504 40.552 42.059 -0.006 0.000 0.960 133 L HN 0.048 nan 8.230 nan 0.000 0.458 134 T N -1.415 113.093 114.554 -0.077 0.000 2.942 134 T HA 0.123 4.473 4.350 0.000 0.000 0.265 134 T C 1.087 175.754 174.700 -0.055 0.000 1.062 134 T CA 0.369 62.430 62.100 -0.065 0.000 1.139 134 T CB -0.294 68.536 68.868 -0.064 0.000 0.883 134 T HN 0.178 nan 8.240 nan 0.000 0.468 135 A N 1.645 124.429 122.820 -0.059 0.000 2.531 135 A HA 0.460 4.780 4.320 0.000 0.000 0.236 135 A C 1.497 179.067 177.584 -0.023 0.000 1.062 135 A CA 0.250 52.266 52.037 -0.035 0.000 0.760 135 A CB 0.107 19.093 19.000 -0.025 0.000 0.995 135 A HN 0.717 nan 8.150 nan 0.000 0.501 136 S N -0.100 115.591 115.700 -0.015 0.000 2.559 136 S HA 0.004 4.474 4.470 0.000 0.000 0.226 136 S C 1.447 176.046 174.600 -0.001 0.000 1.030 136 S CA 0.733 58.927 58.200 -0.011 0.000 0.956 136 S CB -0.236 62.956 63.200 -0.014 0.000 0.900 136 S HN 1.387 nan 8.310 nan 0.000 0.510 137 S N 0.789 116.494 115.700 0.008 0.000 2.470 137 S HA 0.442 4.912 4.470 0.000 0.000 0.222 137 S C 1.873 176.486 174.600 0.021 0.000 1.024 137 S CA 0.852 59.062 58.200 0.017 0.000 0.931 137 S CB -0.631 62.588 63.200 0.032 0.000 0.791 137 S HN 1.534 nan 8.310 nan 0.000 0.513 138 G N 1.817 110.634 108.800 0.027 0.000 2.184 138 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 138 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 138 G C -0.241 174.687 174.900 0.047 0.000 0.975 138 G CA 0.145 45.269 45.100 0.040 0.000 0.642 138 G HN 0.569 nan 8.290 nan 0.000 0.536 139 N N 0.763 119.490 118.700 0.045 0.000 2.411 139 N HA 0.380 5.120 4.740 0.000 0.000 0.259 139 N C 1.608 177.185 175.510 0.111 0.000 1.103 139 N CA -0.238 52.829 53.050 0.030 0.000 0.954 139 N CB 1.216 39.676 38.487 -0.043 0.000 1.085 139 N HN 0.213 nan 8.380 nan 0.000 0.485 140 L N 1.516 122.782 121.223 0.071 0.000 2.349 140 L HA -0.188 4.152 4.340 0.000 0.000 0.220 140 L C 1.955 178.905 176.870 0.133 0.000 1.130 140 L CA 1.052 55.916 54.840 0.040 0.000 0.791 140 L CB -0.505 41.541 42.059 -0.022 0.000 0.918 140 L HN 0.720 nan 8.230 nan 0.000 0.444 141 H N -2.366 116.733 119.070 0.048 0.000 2.567 141 H HA 0.029 4.585 4.556 0.000 0.000 0.276 141 H C 1.608 176.993 175.328 0.094 0.000 1.016 141 H CA 0.392 56.503 56.048 0.106 0.000 1.186 141 H CB -0.007 29.836 29.762 0.134 0.000 1.351 141 H HN 0.224 nan 8.280 nan 0.000 0.605 142 G N -0.038 108.869 108.800 0.178 0.000 3.453 142 G HA2 0.076 4.036 3.960 0.000 0.000 0.263 142 G HA3 0.076 4.036 3.960 0.000 0.000 0.263 142 G C 0.768 175.669 174.900 0.002 0.000 1.060 142 G CA -0.272 44.829 45.100 0.002 0.000 0.793 142 G HN 0.435 nan 8.290 nan 0.000 0.532 143 Q N -0.246 119.564 119.800 0.018 0.000 2.140 143 Q HA 0.095 4.435 4.340 0.000 0.000 0.227 143 Q C -1.057 174.967 176.000 0.041 0.000 0.798 143 Q CA -0.680 55.135 55.803 0.022 0.000 0.987 143 Q CB 1.112 29.911 28.738 0.101 0.000 1.161 143 Q HN 0.262 nan 8.270 nan 0.000 0.480 144 P HA -0.234 nan 4.420 nan 0.000 0.216 144 P C 1.395 178.687 177.300 -0.013 0.000 1.167 144 P CA 1.418 64.513 63.100 -0.008 0.000 0.914 144 P CB 0.033 31.793 31.700 0.100 0.000 0.793 145 V N 0.356 120.136 119.914 -0.223 0.000 2.568 145 V HA -0.233 3.887 4.120 0.000 0.000 0.253 145 V C 2.881 178.917 176.094 -0.096 0.000 1.072 145 V CA 2.023 64.152 62.300 -0.285 0.000 1.084 145 V CB -1.791 29.729 31.823 -0.505 0.000 0.676 145 V HN 0.164 nan 8.190 nan 0.000 0.469 146 A N -0.650 122.152 122.820 -0.031 0.000 1.969 146 A HA -0.085 4.235 4.320 0.000 0.000 0.218 146 A C 1.803 179.375 177.584 -0.021 0.000 1.169 146 A CA 1.383 53.379 52.037 -0.070 0.000 0.635 146 A CB -0.522 18.351 19.000 -0.211 0.000 0.810 146 A HN 0.504 nan 8.150 nan 0.000 0.445 147 F N -0.793 119.089 119.950 -0.112 0.000 2.797 147 F HA 0.281 4.808 4.527 -0.000 0.000 0.302 147 F C 1.450 177.219 175.800 -0.052 0.000 1.130 147 F CA 0.291 58.261 58.000 -0.049 0.000 1.387 147 F CB 0.023 38.918 39.000 -0.175 0.000 1.107 147 F HN 0.079 nan 8.300 nan 0.000 0.577 148 L N -1.167 120.115 121.223 0.098 0.000 2.672 148 L HA 0.223 4.563 4.340 0.000 0.000 0.236 148 L C 0.359 177.229 176.870 -0.000 0.000 1.092 148 L CA 0.128 54.989 54.840 0.035 0.000 0.887 148 L CB 0.373 42.447 42.059 0.025 0.000 1.168 148 L HN -0.121 nan 8.230 nan 0.000 0.502 149 L N 0.876 122.093 121.223 -0.009 0.000 2.290 149 L HA 0.144 4.484 4.340 0.000 0.000 0.284 149 L C 1.168 178.030 176.870 -0.014 0.000 1.078 149 L CA -0.100 54.728 54.840 -0.019 0.000 0.815 149 L CB 1.429 43.471 42.059 -0.028 0.000 1.162 149 L HN 0.107 nan 8.230 nan 0.000 0.435 150 K N 2.027 122.416 120.400 -0.019 0.000 2.020 150 K HA -0.240 4.080 4.320 0.000 0.000 0.212 150 K C 1.459 178.044 176.600 -0.025 0.000 1.050 150 K CA 1.718 57.991 56.287 -0.024 0.000 0.929 150 K CB 0.010 32.497 32.500 -0.022 0.000 0.714 150 K HN 0.525 nan 8.250 nan 0.000 0.443 151 E N 0.595 120.784 120.200 -0.018 0.000 2.273 151 E HA -0.167 4.183 4.350 0.000 0.000 0.198 151 E C 1.339 177.936 176.600 -0.004 0.000 1.002 151 E CA 0.860 57.251 56.400 -0.015 0.000 0.828 151 E CB -0.022 29.669 29.700 -0.014 0.000 0.747 151 E HN 0.094 nan 8.360 nan 0.000 0.491 152 L N 0.063 121.293 121.223 0.011 0.000 2.607 152 L HA 0.141 4.481 4.340 0.000 0.000 0.228 152 L C 0.684 177.586 176.870 0.053 0.000 1.123 152 L CA 0.313 55.193 54.840 0.066 0.000 0.890 152 L CB -0.138 41.974 42.059 0.090 0.000 1.103 152 L HN -0.105 nan 8.230 nan 0.000 0.468 153 K N -0.043 120.323 120.400 -0.055 0.000 2.382 153 K HA 0.292 4.612 4.320 0.000 0.000 0.275 153 K C 1.041 177.501 176.600 -0.234 0.000 1.009 153 K CA 0.728 56.903 56.287 -0.187 0.000 0.970 153 K CB 0.277 32.697 32.500 -0.133 0.000 0.934 153 K HN 0.220 nan 8.250 nan 0.000 0.479 154 G N 3.197 111.765 108.800 -0.388 0.000 2.283 154 G HA2 -0.241 3.719 3.960 0.000 0.000 0.280 154 G HA3 -0.241 3.719 3.960 0.000 0.000 0.280 154 G C 0.160 174.928 174.900 -0.220 0.000 1.029 154 G CA 0.504 45.427 45.100 -0.297 0.000 0.840 154 G HN 0.632 nan 8.290 nan 0.000 0.505 155 K N -0.992 119.261 120.400 -0.245 0.000 2.413 155 K HA 0.367 4.687 4.320 0.000 0.000 0.204 155 K C 0.194 176.869 176.600 0.124 0.000 1.041 155 K CA 0.265 56.544 56.287 -0.012 0.000 1.082 155 K CB 0.358 32.914 32.500 0.094 0.000 0.871 155 K HN 0.896 nan 8.250 nan 0.000 0.535 156 F N -0.230 119.670 119.950 -0.084 0.000 2.672 156 F HA 0.436 4.964 4.527 0.000 0.000 0.311 156 F C -2.928 172.856 175.800 -0.028 0.000 1.113 156 F CA -2.579 55.381 58.000 -0.067 0.000 0.996 156 F CB 0.369 39.302 39.000 -0.112 0.000 1.286 156 F HN -0.235 nan 8.300 nan 0.000 0.441 157 P HA -0.072 nan 4.420 nan 0.000 0.261 157 P C -0.514 176.885 177.300 0.166 0.000 1.165 157 P CA 0.349 63.549 63.100 0.167 0.000 0.759 157 P CB 0.717 32.599 31.700 0.302 0.000 0.772 158 D N 2.296 122.692 120.400 -0.007 0.000 2.451 158 D HA 0.029 4.669 4.640 0.000 0.000 0.254 158 D C 0.464 176.715 176.300 -0.082 0.000 1.204 158 D CA 0.327 54.281 54.000 -0.078 0.000 0.896 158 D CB 0.634 41.381 40.800 -0.087 0.000 1.136 158 D HN 0.072 nan 8.370 nan 0.000 0.499 159 V N 5.527 125.436 119.914 -0.008 0.000 2.715 159 V HA 0.091 4.211 4.120 0.000 0.000 0.299 159 V C -1.843 174.173 176.094 -0.131 0.000 1.054 159 V CA -1.268 60.893 62.300 -0.231 0.000 1.077 159 V CB 0.975 32.987 31.823 0.315 0.000 0.972 159 V HN 0.407 nan 8.190 nan 0.000 0.484 160 P HA 0.304 nan 4.420 nan 0.000 0.271 160 P C 0.782 178.092 177.300 0.018 0.000 1.220 160 P CA 1.108 64.128 63.100 -0.134 0.000 0.768 160 P CB 0.725 32.322 31.700 -0.171 0.000 0.848 161 G N 1.854 110.652 108.800 -0.003 0.000 2.195 161 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 161 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 161 G C 0.401 175.203 174.900 -0.164 0.000 0.984 161 G CA -0.356 44.687 45.100 -0.094 0.000 0.633 161 G HN 0.457 nan 8.290 nan 0.000 0.525 162 F N 1.974 121.984 119.950 0.099 0.000 2.668 162 F HA 0.277 4.804 4.527 0.000 0.000 0.301 162 F C 2.226 177.855 175.800 -0.286 0.000 1.106 162 F CA 0.672 58.589 58.000 -0.139 0.000 1.289 162 F CB 0.637 39.674 39.000 0.062 0.000 1.006 162 F HN 0.235 nan 8.300 nan 0.000 0.535 163 S N 0.798 116.516 115.700 0.031 0.000 2.383 163 S HA -0.224 4.246 4.470 0.000 0.000 0.229 163 S C 1.935 176.536 174.600 0.003 0.000 1.030 163 S CA 1.216 59.431 58.200 0.025 0.000 1.002 163 S CB -0.998 62.249 63.200 0.079 0.000 0.829 163 S HN 0.688 nan 8.310 nan 0.000 0.467 164 W N 2.366 123.693 121.300 0.046 0.000 2.465 164 W HA 0.234 4.894 4.660 -0.000 0.000 0.268 164 W C -0.100 176.462 176.519 0.071 0.000 1.242 164 W CA -0.201 57.167 57.345 0.038 0.000 1.248 164 W CB -1.278 28.187 29.460 0.008 0.000 1.118 164 W HN 0.008 nan 8.180 nan 0.000 0.587 165 V N 3.243 122.699 119.914 -0.763 0.000 2.637 165 V HA 0.127 4.247 4.120 0.000 0.000 0.296 165 V C 0.378 176.354 176.094 -0.196 0.000 1.046 165 V CA 0.587 62.517 62.300 -0.617 0.000 1.066 165 V CB 0.849 32.303 31.823 -0.615 0.000 0.968 165 V HN -0.030 nan 8.190 nan 0.000 0.483 166 T N 6.611 121.111 114.554 -0.090 0.000 2.809 166 T HA 0.364 4.714 4.350 0.000 0.000 0.284 166 T C -2.570 172.113 174.700 -0.028 0.000 0.992 166 T CA -1.207 60.872 62.100 -0.035 0.000 0.957 166 T CB 1.549 70.424 68.868 0.011 0.000 0.942 166 T HN 0.448 nan 8.240 nan 0.000 0.439 167 P HA 0.062 nan 4.420 nan 0.000 0.254 167 P C 0.819 178.111 177.300 -0.013 0.000 1.186 167 P CA -0.182 62.904 63.100 -0.024 0.000 0.868 167 P CB -0.334 31.344 31.700 -0.036 0.000 0.856 168 C N 3.899 123.195 119.300 -0.006 0.000 2.538 168 C HA 0.203 4.663 4.460 0.000 0.000 0.281 168 C C 1.330 176.314 174.990 -0.010 0.000 1.320 168 C CA -0.122 58.894 59.018 -0.004 0.000 1.714 168 C CB -1.365 26.376 27.740 0.001 0.000 2.095 168 C HN 0.491 nan 8.230 nan 0.000 0.497 169 I N 2.107 122.669 120.570 -0.013 0.000 2.664 169 I HA 0.658 4.828 4.170 0.000 0.000 0.308 169 I C 0.177 176.285 176.117 -0.015 0.000 0.984 169 I CA -0.127 61.164 61.300 -0.014 0.000 1.213 169 I CB 1.493 39.484 38.000 -0.015 0.000 1.379 169 I HN 0.405 nan 8.210 nan 0.000 0.501 170 S N 3.317 119.011 115.700 -0.010 0.000 2.776 170 S HA 0.713 5.183 4.470 0.000 0.000 0.306 170 S C 0.945 175.547 174.600 0.003 0.000 1.114 170 S CA -0.304 57.892 58.200 -0.008 0.000 0.973 170 S CB 1.212 64.407 63.200 -0.009 0.000 1.250 170 S HN 0.918 nan 8.310 nan 0.000 0.549 171 A N 0.336 123.163 122.820 0.013 0.000 2.119 171 A HA 0.069 4.389 4.320 0.000 0.000 0.217 171 A C 1.701 179.346 177.584 0.101 0.000 1.153 171 A CA 0.993 53.052 52.037 0.036 0.000 0.692 171 A CB -0.742 18.274 19.000 0.027 0.000 0.799 171 A HN 0.835 nan 8.150 nan 0.000 0.458 172 K N -1.150 119.302 120.400 0.088 0.000 2.397 172 K HA 0.208 4.528 4.320 0.000 0.000 0.202 172 K C -0.696 175.942 176.600 0.062 0.000 1.022 172 K CA 0.193 56.551 56.287 0.119 0.000 1.141 172 K CB 0.361 32.839 32.500 -0.037 0.000 0.857 172 K HN 0.125 nan 8.250 nan 0.000 0.514 173 D N 1.090 121.544 120.400 0.090 0.000 2.503 173 D HA 0.193 4.833 4.640 0.000 0.000 0.218 173 D C -0.370 175.989 176.300 0.099 0.000 1.183 173 D CA -0.056 53.985 54.000 0.069 0.000 0.827 173 D CB 0.896 41.707 40.800 0.018 0.000 1.034 173 D HN 0.282 nan 8.370 nan 0.000 0.510 174 I N 0.701 121.335 120.570 0.107 0.000 2.647 174 I HA 0.356 4.526 4.170 0.000 0.000 0.295 174 I C -1.656 174.465 176.117 0.008 0.000 1.078 174 I CA -0.787 60.522 61.300 0.015 0.000 1.048 174 I CB 2.373 40.279 38.000 -0.156 0.000 1.239 174 I HN -0.410 nan 8.210 nan 0.000 0.421 175 V N 7.366 127.287 119.914 0.013 0.000 2.525 175 V HA 0.391 4.511 4.120 0.000 0.000 0.299 175 V C -1.101 175.055 176.094 0.103 0.000 1.034 175 V CA -0.489 61.849 62.300 0.063 0.000 0.863 175 V CB 1.597 33.519 31.823 0.165 0.000 0.999 175 V HN 0.527 nan 8.190 nan 0.000 0.423 176 Y N 4.827 125.251 120.300 0.207 0.000 2.310 176 Y HA 0.660 5.210 4.550 0.000 0.000 0.326 176 Y C 0.313 176.367 175.900 0.257 0.000 1.151 176 Y CA -0.635 57.608 58.100 0.239 0.000 1.195 176 Y CB 1.357 39.925 38.460 0.180 0.000 1.210 176 Y HN 0.419 nan 8.280 nan 0.000 0.483 177 I N 1.748 122.538 120.570 0.367 0.000 2.512 177 I HA 0.440 4.610 4.170 0.000 0.000 0.287 177 I C 0.414 176.607 176.117 0.127 0.000 1.069 177 I CA -0.401 61.033 61.300 0.224 0.000 1.056 177 I CB 1.961 40.010 38.000 0.082 0.000 1.229 177 I HN 0.815 nan 8.210 nan 0.000 0.429 178 G N 5.184 114.053 108.800 0.115 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 0.162 175.070 174.900 0.013 0.000 0.999 178 G CA -0.745 44.382 45.100 0.046 0.000 0.659 178 G HN 0.460 nan 8.290 nan 0.000 0.503 179 L N 0.825 122.057 121.223 0.014 0.000 2.615 179 L HA 0.226 4.566 4.340 0.000 0.000 0.284 179 L C 1.770 178.582 176.870 -0.096 0.000 1.237 179 L CA 1.450 56.239 54.840 -0.086 0.000 0.905 179 L CB 0.257 42.217 42.059 -0.165 0.000 1.149 179 L HN 0.619 nan 8.230 nan 0.000 0.499 180 R N 0.574 120.988 120.500 -0.143 0.000 2.495 180 R HA 0.152 4.492 4.340 0.000 0.000 0.299 180 R C -0.522 175.700 176.300 -0.130 0.000 0.902 180 R CA -0.352 55.676 56.100 -0.119 0.000 1.103 180 R CB 0.537 30.783 30.300 -0.089 0.000 1.750 180 R HN 0.526 nan 8.270 nan 0.000 0.480 181 D N 1.505 121.807 120.400 -0.163 0.000 2.364 181 D HA 0.234 4.874 4.640 0.000 0.000 0.251 181 D C -1.395 174.893 176.300 -0.019 0.000 1.282 181 D CA -0.243 53.710 54.000 -0.079 0.000 0.927 181 D CB 1.902 42.683 40.800 -0.032 0.000 1.267 181 D HN 0.022 nan 8.370 nan 0.000 0.531 182 V N 3.134 123.005 119.914 -0.072 0.000 2.384 182 V HA 0.320 4.440 4.120 0.000 0.000 0.287 182 V C 0.382 176.447 176.094 -0.047 0.000 1.020 182 V CA -0.968 61.287 62.300 -0.076 0.000 0.850 182 V CB 1.714 33.446 31.823 -0.152 0.000 0.987 182 V HN 0.316 nan 8.190 nan 0.000 0.436 183 D N 5.831 126.219 120.400 -0.021 0.000 2.368 183 D HA 0.142 4.782 4.640 0.000 0.000 0.240 183 D C -1.433 174.869 176.300 0.003 0.000 1.169 183 D CA -1.384 52.608 54.000 -0.013 0.000 0.906 183 D CB 1.045 41.837 40.800 -0.013 0.000 1.187 183 D HN 0.233 nan 8.370 nan 0.000 0.435 184 P HA -0.129 nan 4.420 nan 0.000 0.214 184 P C 1.403 178.745 177.300 0.071 0.000 1.163 184 P CA 1.710 64.834 63.100 0.041 0.000 0.889 184 P CB 0.096 31.800 31.700 0.007 0.000 0.790 185 G N -0.425 108.387 108.800 0.021 0.000 2.450 185 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 185 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 185 G C 1.433 176.373 174.900 0.068 0.000 1.130 185 G CA 0.681 45.795 45.100 0.024 0.000 0.760 185 G HN 0.310 nan 8.290 nan 0.000 0.557 186 E N -0.720 119.496 120.200 0.026 0.000 2.046 186 E HA -0.101 4.249 4.350 0.000 0.000 0.190 186 E C 2.119 178.715 176.600 -0.007 0.000 0.982 186 E CA 0.492 56.883 56.400 -0.016 0.000 0.800 186 E CB -0.326 29.335 29.700 -0.065 0.000 0.756 186 E HN 0.585 nan 8.360 nan 0.000 0.449 187 H N -0.253 118.774 119.070 -0.071 0.000 2.387 187 H HA -0.191 4.366 4.556 0.001 0.000 0.299 187 H C 2.026 177.339 175.328 -0.025 0.000 1.090 187 H CA 1.477 57.468 56.048 -0.096 0.000 1.332 187 H CB 0.028 29.741 29.762 -0.081 0.000 1.386 187 H HN 0.219 nan 8.280 nan 0.000 0.516 188 Y N 1.250 121.467 120.300 -0.138 0.000 2.114 188 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 188 Y C 2.556 178.365 175.900 -0.152 0.000 1.143 188 Y CA 1.860 59.865 58.100 -0.158 0.000 1.135 188 Y CB -0.539 37.880 38.460 -0.069 0.000 0.980 188 Y HN 0.113 nan 8.280 nan 0.000 0.499 189 I N 0.645 121.192 120.570 -0.039 0.000 2.142 189 I HA -0.325 3.845 4.170 0.000 0.000 0.240 189 I C 2.531 178.554 176.117 -0.157 0.000 1.078 189 I CA 1.998 63.236 61.300 -0.103 0.000 1.343 189 I CB -0.691 37.303 38.000 -0.008 0.000 1.046 189 I HN 0.411 nan 8.210 nan 0.000 0.405 190 I N -0.690 119.797 120.570 -0.138 0.000 2.208 190 I HA -0.285 3.885 4.170 0.000 0.000 0.245 190 I C 2.400 178.463 176.117 -0.090 0.000 1.097 190 I CA 1.745 62.993 61.300 -0.086 0.000 1.363 190 I CB -0.561 37.360 38.000 -0.131 0.000 1.051 190 I HN 0.134 nan 8.210 nan 0.000 0.413 191 K N 0.737 121.002 120.400 -0.226 0.000 2.076 191 K HA -0.023 4.297 4.320 0.000 0.000 0.204 191 K C 2.215 178.674 176.600 -0.234 0.000 1.051 191 K CA 1.757 57.917 56.287 -0.212 0.000 0.949 191 K CB -0.229 32.064 32.500 -0.346 0.000 0.726 191 K HN 0.360 nan 8.250 nan 0.000 0.443 192 T N 1.923 116.256 114.554 -0.369 0.000 2.720 192 T HA -0.114 4.236 4.350 0.000 0.000 0.268 192 T C 1.585 176.163 174.700 -0.202 0.000 1.037 192 T CA 0.993 62.873 62.100 -0.367 0.000 1.144 192 T CB -0.053 68.449 68.868 -0.610 0.000 0.864 192 T HN -0.019 nan 8.240 nan 0.000 0.444 193 L N 0.328 121.455 121.223 -0.159 0.000 2.478 193 L HA 0.308 4.648 4.340 0.000 0.000 0.223 193 L C 1.874 178.716 176.870 -0.048 0.000 1.140 193 L CA 0.892 55.683 54.840 -0.082 0.000 0.842 193 L CB -1.033 40.994 42.059 -0.054 0.000 0.953 193 L HN 0.504 nan 8.230 nan 0.000 0.452 194 G N 0.005 108.773 108.800 -0.054 0.000 2.198 194 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 194 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 194 G C 0.496 175.393 174.900 -0.005 0.000 1.042 194 G CA 0.182 45.262 45.100 -0.034 0.000 0.791 194 G HN 0.296 nan 8.290 nan 0.000 0.502 195 I N -0.210 120.382 120.570 0.037 0.000 2.692 195 I HA 0.161 4.331 4.170 0.000 0.000 0.284 195 I C 0.903 177.029 176.117 0.016 0.000 1.159 195 I CA -0.114 61.234 61.300 0.080 0.000 1.423 195 I CB 0.789 38.898 38.000 0.182 0.000 1.380 195 I HN 0.063 nan 8.210 nan 0.000 0.580 196 K N 7.093 127.410 120.400 -0.138 0.000 2.258 196 K HA 0.318 4.638 4.320 0.000 0.000 0.284 196 K C -1.206 175.258 176.600 -0.227 0.000 1.051 196 K CA -0.040 55.964 56.287 -0.473 0.000 0.923 196 K CB 0.426 32.318 32.500 -1.014 0.000 1.046 196 K HN 0.392 nan 8.250 nan 0.000 0.474 197 Y N 1.075 121.186 120.300 -0.315 0.000 2.625 197 Y HA 0.639 5.189 4.550 -0.000 0.000 0.338 197 Y C -1.470 174.158 175.900 -0.454 0.000 1.123 197 Y CA -1.712 56.306 58.100 -0.136 0.000 1.046 197 Y CB 1.020 39.500 38.460 0.034 0.000 1.299 197 Y HN 0.293 nan 8.280 nan 0.000 0.464 198 F N 2.027 122.117 119.950 0.233 0.000 2.691 198 F HA 0.496 5.023 4.527 -0.000 0.000 0.371 198 F C 0.429 176.330 175.800 0.168 0.000 1.159 198 F CA -0.693 57.383 58.000 0.127 0.000 1.174 198 F CB 1.374 40.389 39.000 0.025 0.000 1.419 198 F HN 0.750 nan 8.300 nan 0.000 0.514 199 S N 2.001 117.889 115.700 0.313 0.000 2.634 199 S HA 0.141 4.611 4.470 0.000 0.000 0.254 199 S C 1.481 176.155 174.600 0.124 0.000 1.299 199 S CA -0.647 57.645 58.200 0.153 0.000 0.974 199 S CB 0.647 63.886 63.200 0.064 0.000 1.001 199 S HN 0.478 nan 8.310 nan 0.000 0.584 200 M N 0.607 120.242 119.600 0.059 0.000 2.279 200 M HA -0.046 4.434 4.480 0.000 0.000 0.264 200 M C 2.189 178.520 176.300 0.052 0.000 1.062 200 M CA 1.316 56.645 55.300 0.048 0.000 1.099 200 M CB -2.298 30.314 32.600 0.020 0.000 1.394 200 M HN 0.814 nan 8.290 nan 0.000 0.426 201 T N 0.342 114.928 114.554 0.052 0.000 2.708 201 T HA -0.135 4.215 4.350 0.000 0.000 0.266 201 T C 1.709 176.451 174.700 0.069 0.000 1.037 201 T CA 1.440 63.569 62.100 0.048 0.000 1.146 201 T CB -0.056 68.837 68.868 0.042 0.000 0.865 201 T HN 0.293 nan 8.240 nan 0.000 0.435 202 E N 0.506 120.772 120.200 0.109 0.000 2.152 202 E HA -0.008 4.342 4.350 0.000 0.000 0.192 202 E C 2.259 178.944 176.600 0.142 0.000 0.983 202 E CA 0.319 56.807 56.400 0.146 0.000 0.818 202 E CB -0.429 29.405 29.700 0.223 0.000 0.758 202 E HN 0.242 nan 8.360 nan 0.000 0.467 203 V N 1.447 121.431 119.914 0.116 0.000 2.358 203 V HA -0.222 3.898 4.120 0.000 0.000 0.246 203 V C 1.399 177.507 176.094 0.022 0.000 1.047 203 V CA 1.853 64.185 62.300 0.053 0.000 1.035 203 V CB -0.402 31.444 31.823 0.038 0.000 0.658 203 V HN 0.214 nan 8.190 nan 0.000 0.452 204 D N -0.192 120.227 120.400 0.031 0.000 2.144 204 D HA -0.143 4.497 4.640 0.000 0.000 0.199 204 D C 2.172 178.481 176.300 0.014 0.000 0.984 204 D CA 1.104 55.114 54.000 0.017 0.000 0.834 204 D CB -0.151 40.661 40.800 0.021 0.000 0.955 204 D HN 0.308 nan 8.370 nan 0.000 0.465 205 K N 0.722 121.137 120.400 0.026 0.000 2.005 205 K HA -0.003 4.317 4.320 0.000 0.000 0.206 205 K C 2.260 178.870 176.600 0.017 0.000 1.044 205 K CA 0.471 56.771 56.287 0.022 0.000 0.942 205 K CB -0.248 32.271 32.500 0.032 0.000 0.727 205 K HN 0.151 nan 8.250 nan 0.000 0.439 206 L N -0.095 121.144 121.223 0.027 0.000 2.131 206 L HA 0.084 4.424 4.340 0.000 0.000 0.206 206 L C 0.946 177.800 176.870 -0.026 0.000 1.087 206 L CA 0.594 55.441 54.840 0.012 0.000 0.767 206 L CB -0.430 41.651 42.059 0.037 0.000 0.917 206 L HN 0.479 nan 8.230 nan 0.000 0.441 207 G N -0.154 108.621 108.800 -0.041 0.000 2.788 207 G HA2 -0.200 3.760 3.960 0.000 0.000 0.686 207 G HA3 -0.200 3.760 3.960 0.000 0.000 0.686 207 G C 0.020 174.839 174.900 -0.135 0.000 1.147 207 G CA -0.293 44.757 45.100 -0.084 0.000 0.755 207 G HN 0.008 nan 8.290 nan 0.000 0.634 208 I N 2.223 122.684 120.570 -0.181 0.000 2.315 208 I HA -0.029 4.141 4.170 0.000 0.000 0.251 208 I C 2.534 178.496 176.117 -0.259 0.000 1.125 208 I CA 3.287 64.457 61.300 -0.217 0.000 1.392 208 I CB -0.475 37.385 38.000 -0.234 0.000 1.065 208 I HN 0.949 nan 8.210 nan 0.000 0.424 209 G N -0.205 108.376 108.800 -0.364 0.000 2.421 209 G HA2 -0.331 3.629 3.960 0.000 0.000 0.216 209 G HA3 -0.331 3.629 3.960 0.000 0.000 0.216 209 G C 1.729 176.601 174.900 -0.046 0.000 1.171 209 G CA 1.009 45.976 45.100 -0.221 0.000 0.775 209 G HN 0.321 nan 8.290 nan 0.000 0.543 210 K N 0.388 120.737 120.400 -0.086 0.000 2.155 210 K HA 0.101 4.421 4.320 0.000 0.000 0.203 210 K C 2.467 178.974 176.600 -0.154 0.000 1.052 210 K CA 0.735 56.983 56.287 -0.065 0.000 0.948 210 K CB -0.643 31.835 32.500 -0.037 0.000 0.728 210 K HN 0.165 nan 8.250 nan 0.000 0.448 211 V N 0.830 120.592 119.914 -0.253 0.000 2.287 211 V HA -0.278 3.842 4.120 0.000 0.000 0.248 211 V C 2.300 178.003 176.094 -0.652 0.000 1.053 211 V CA 1.790 63.734 62.300 -0.593 0.000 1.027 211 V CB -0.430 31.080 31.823 -0.522 0.000 0.646 211 V HN 0.335 nan 8.190 nan 0.000 0.447 212 M N -0.826 118.551 119.600 -0.371 0.000 2.175 212 M HA -0.138 4.342 4.480 0.000 0.000 0.264 212 M C 2.111 178.141 176.300 -0.451 0.000 1.063 212 M CA 1.368 56.380 55.300 -0.480 0.000 1.119 212 M CB -1.293 31.172 32.600 -0.226 0.000 1.377 212 M HN 0.435 nan 8.290 nan 0.000 0.415 213 E N 0.199 120.313 120.200 -0.144 0.000 2.110 213 E HA -0.200 4.150 4.350 0.000 0.000 0.193 213 E C 1.783 178.390 176.600 0.012 0.000 0.988 213 E CA 1.151 57.563 56.400 0.020 0.000 0.804 213 E CB 0.167 29.893 29.700 0.045 0.000 0.745 213 E HN 0.561 nan 8.360 nan 0.000 0.458 214 E N -0.728 119.427 120.200 -0.075 0.000 2.158 214 E HA -0.114 4.236 4.350 0.000 0.000 0.191 214 E C 2.196 178.859 176.600 0.106 0.000 0.982 214 E CA 1.363 57.795 56.400 0.054 0.000 0.823 214 E CB 0.074 29.867 29.700 0.156 0.000 0.766 214 E HN 0.329 nan 8.360 nan 0.000 0.468 215 T N -0.620 113.865 114.554 -0.116 0.000 2.777 215 T HA -0.137 4.213 4.350 0.000 0.000 0.266 215 T C 1.688 176.471 174.700 0.139 0.000 1.040 215 T CA 0.779 62.889 62.100 0.017 0.000 1.141 215 T CB -0.399 68.344 68.868 -0.207 0.000 0.868 215 T HN -0.033 nan 8.240 nan 0.000 0.444 216 F N 1.894 121.891 119.950 0.078 0.000 2.216 216 F HA 0.102 4.629 4.527 0.000 0.000 0.300 216 F C 3.138 178.984 175.800 0.077 0.000 1.085 216 F CA 0.442 58.480 58.000 0.062 0.000 1.326 216 F CB -1.343 37.669 39.000 0.021 0.000 1.027 216 F HN 0.309 nan 8.300 nan 0.000 0.497 217 S N -1.117 114.746 115.700 0.273 0.000 2.383 217 S HA -0.232 4.238 4.470 0.000 0.000 0.227 217 S C 2.099 176.817 174.600 0.197 0.000 1.026 217 S CA 0.898 59.215 58.200 0.194 0.000 0.981 217 S CB -0.605 62.692 63.200 0.163 0.000 0.818 217 S HN 0.420 nan 8.310 nan 0.000 0.472 218 Y N 1.733 122.098 120.300 0.108 0.000 2.130 218 Y HA 0.088 4.638 4.550 0.000 0.000 0.287 218 Y C 1.942 177.888 175.900 0.076 0.000 1.124 218 Y CA 1.748 59.897 58.100 0.083 0.000 1.118 218 Y CB -0.445 38.071 38.460 0.094 0.000 0.994 218 Y HN 0.218 nan 8.280 nan 0.000 0.497 219 L N -0.253 121.099 121.223 0.215 0.000 2.156 219 L HA -0.124 4.216 4.340 0.000 0.000 0.208 219 L C 1.187 178.079 176.870 0.038 0.000 1.095 219 L CA 0.967 55.865 54.840 0.096 0.000 0.770 219 L CB -0.270 41.925 42.059 0.226 0.000 0.914 219 L HN 0.259 nan 8.230 nan 0.000 0.439 220 L N -1.164 120.107 121.223 0.079 0.000 3.110 220 L HA 0.289 4.629 4.340 0.000 0.000 0.266 220 L C 1.882 178.758 176.870 0.011 0.000 1.257 220 L CA -0.187 54.672 54.840 0.032 0.000 1.038 220 L CB 0.077 42.155 42.059 0.032 0.000 1.395 220 L HN 0.038 nan 8.230 nan 0.000 0.566 221 G N 0.406 109.205 108.800 -0.002 0.000 2.394 221 G HA2 -0.146 3.814 3.960 0.000 0.000 0.214 221 G HA3 -0.146 3.814 3.960 0.000 0.000 0.214 221 G C 1.698 176.584 174.900 -0.022 0.000 1.176 221 G CA 0.209 45.306 45.100 -0.006 0.000 0.786 221 G HN 0.258 nan 8.290 nan 0.000 0.533 222 R N 0.348 120.823 120.500 -0.042 0.000 2.148 222 R HA 0.089 4.429 4.340 0.000 0.000 0.223 222 R C 0.305 176.586 176.300 -0.031 0.000 1.088 222 R CA 1.192 57.269 56.100 -0.039 0.000 0.985 222 R CB -0.168 30.102 30.300 -0.051 0.000 0.880 222 R HN 0.525 nan 8.270 nan 0.000 0.451 223 K N -0.834 119.547 120.400 -0.032 0.000 2.818 223 K HA 0.226 4.546 4.320 0.000 0.000 0.287 223 K C -1.742 174.838 176.600 -0.034 0.000 1.061 223 K CA -1.021 55.247 56.287 -0.031 0.000 0.858 223 K CB 0.715 33.197 32.500 -0.030 0.000 1.456 223 K HN -0.362 nan 8.250 nan 0.000 0.364 224 K N 1.956 122.331 120.400 -0.040 0.000 2.368 224 K HA 0.291 4.611 4.320 0.000 0.000 0.282 224 K C -0.326 176.244 176.600 -0.050 0.000 1.035 224 K CA -0.044 56.213 56.287 -0.051 0.000 0.973 224 K CB 0.613 33.074 32.500 -0.064 0.000 0.957 224 K HN 0.707 nan 8.250 nan 0.000 0.474 225 R N 1.580 122.051 120.500 -0.048 0.000 2.781 225 R HA 0.552 4.892 4.340 0.000 0.000 0.269 225 R C -2.841 173.427 176.300 -0.052 0.000 1.025 225 R CA -2.346 53.721 56.100 -0.056 0.000 0.914 225 R CB 0.168 30.442 30.300 -0.043 0.000 1.236 225 R HN 0.203 nan 8.270 nan 0.000 0.465 226 P HA 0.049 nan 4.420 nan 0.000 0.264 226 P C -0.722 176.607 177.300 0.049 0.000 1.183 226 P CA 0.298 63.376 63.100 -0.036 0.000 0.763 226 P CB 0.418 32.046 31.700 -0.119 0.000 0.807 227 I N 2.781 123.416 120.570 0.109 0.000 2.404 227 I HA 0.279 4.449 4.170 0.000 0.000 0.293 227 I C 0.231 176.496 176.117 0.247 0.000 0.992 227 I CA -0.615 60.776 61.300 0.150 0.000 1.149 227 I CB 1.221 39.289 38.000 0.113 0.000 1.315 227 I HN 0.418 nan 8.210 nan 0.000 0.446 228 H N 6.255 125.436 119.070 0.186 0.000 2.511 228 H HA 0.511 5.067 4.556 -0.000 0.000 0.328 228 H C -1.389 174.039 175.328 0.167 0.000 1.044 228 H CA -0.664 55.533 56.048 0.248 0.000 1.212 228 H CB 1.478 31.395 29.762 0.259 0.000 1.428 228 H HN 0.414 nan 8.280 nan 0.000 0.483 229 L N 4.628 125.766 121.223 -0.142 0.000 2.276 229 L HA 0.416 4.756 4.340 0.000 0.000 0.286 229 L C -0.740 176.092 176.870 -0.064 0.000 1.024 229 L CA -0.021 54.806 54.840 -0.022 0.000 0.826 229 L CB 1.312 43.367 42.059 -0.008 0.000 1.211 229 L HN 0.558 nan 8.230 nan 0.000 0.422 230 S N 5.157 120.871 115.700 0.023 0.000 2.423 230 S HA 0.472 4.942 4.470 0.000 0.000 0.317 230 S C -0.902 173.570 174.600 -0.214 0.000 1.065 230 S CA -0.357 57.797 58.200 -0.077 0.000 1.111 230 S CB -0.100 62.934 63.200 -0.277 0.000 0.968 230 S HN 0.441 nan 8.310 nan 0.000 0.474 231 F N 4.551 124.358 119.950 -0.238 0.000 2.332 231 F HA 0.340 4.867 4.527 -0.000 0.000 0.368 231 F C 0.190 175.801 175.800 -0.315 0.000 1.110 231 F CA -1.181 56.681 58.000 -0.230 0.000 1.087 231 F CB 0.823 39.729 39.000 -0.156 0.000 1.235 231 F HN 0.439 nan 8.300 nan 0.000 0.470 232 D N 4.740 125.027 120.400 -0.188 0.000 2.316 232 D HA 0.098 4.738 4.640 0.000 0.000 0.245 232 D C 1.067 177.451 176.300 0.141 0.000 1.171 232 D CA 0.046 53.953 54.000 -0.156 0.000 0.856 232 D CB 1.737 42.501 40.800 -0.060 0.000 1.090 232 D HN 0.390 nan 8.370 nan 0.000 0.476 233 V N 3.538 123.552 119.914 0.166 0.000 2.828 233 V HA -0.263 3.857 4.120 0.000 0.000 0.260 233 V C 1.680 177.889 176.094 0.192 0.000 1.101 233 V CA 2.011 64.442 62.300 0.217 0.000 1.123 233 V CB -0.687 31.202 31.823 0.109 0.000 0.704 233 V HN 0.649 nan 8.190 nan 0.000 0.493 234 D N 0.364 120.854 120.400 0.149 0.000 2.363 234 D HA 0.006 4.646 4.640 0.000 0.000 0.226 234 D C 1.942 178.309 176.300 0.111 0.000 1.020 234 D CA 0.936 55.021 54.000 0.143 0.000 0.892 234 D CB -0.355 40.548 40.800 0.170 0.000 0.900 234 D HN 0.313 nan 8.370 nan 0.000 0.531 235 G N 0.247 109.108 108.800 0.102 0.000 2.422 235 G HA2 -0.023 3.937 3.960 0.000 0.000 0.218 235 G HA3 -0.023 3.937 3.960 0.000 0.000 0.218 235 G C 0.790 175.743 174.900 0.087 0.000 1.140 235 G CA 0.069 45.190 45.100 0.034 0.000 0.775 235 G HN 0.288 nan 8.290 nan 0.000 0.545 236 L N 0.919 122.246 121.223 0.174 0.000 2.395 236 L HA 0.222 4.562 4.340 0.000 0.000 0.269 236 L C 0.350 177.361 176.870 0.236 0.000 1.133 236 L CA -0.794 54.164 54.840 0.196 0.000 0.812 236 L CB 0.880 43.070 42.059 0.219 0.000 1.125 236 L HN 0.127 nan 8.230 nan 0.000 0.452 237 D N 2.969 123.555 120.400 0.310 0.000 2.506 237 D HA -0.026 4.614 4.640 0.000 0.000 0.234 237 D C -1.723 174.717 176.300 0.233 0.000 1.143 237 D CA -1.025 53.137 54.000 0.270 0.000 0.871 237 D CB 1.693 42.682 40.800 0.315 0.000 1.190 237 D HN 0.270 nan 8.370 nan 0.000 0.459 238 P HA -0.144 nan 4.420 nan 0.000 0.220 238 P C 1.458 178.747 177.300 -0.018 0.000 1.144 238 P CA 0.390 63.525 63.100 0.059 0.000 0.800 238 P CB 0.278 32.000 31.700 0.035 0.000 0.772 239 V N -2.055 117.776 119.914 -0.139 0.000 2.594 239 V HA -0.198 3.922 4.120 0.000 0.000 0.253 239 V C 1.624 177.435 176.094 -0.472 0.000 1.069 239 V CA 1.804 63.870 62.300 -0.389 0.000 1.082 239 V CB -0.905 30.514 31.823 -0.674 0.000 0.680 239 V HN 0.049 nan 8.190 nan 0.000 0.469 240 F N -0.223 119.769 119.950 0.071 0.000 2.622 240 F HA 0.139 4.666 4.527 -0.000 0.000 0.288 240 F C 1.447 177.304 175.800 0.095 0.000 1.120 240 F CA 0.834 58.894 58.000 0.099 0.000 1.423 240 F CB -0.076 39.026 39.000 0.170 0.000 1.127 240 F HN 0.177 nan 8.300 nan 0.000 0.588 241 T N -2.031 112.669 114.554 0.244 0.000 3.630 241 T HA 0.249 4.599 4.350 0.000 0.000 0.238 241 T C -1.961 172.807 174.700 0.112 0.000 1.195 241 T CA -1.497 60.705 62.100 0.169 0.000 1.433 241 T CB 0.578 69.555 68.868 0.182 0.000 0.940 241 T HN -0.115 nan 8.240 nan 0.000 0.641 242 P HA 0.021 nan 4.420 nan 0.000 0.218 242 P C 0.846 178.179 177.300 0.054 0.000 1.149 242 P CA 0.599 63.730 63.100 0.050 0.000 0.817 242 P CB -0.072 31.641 31.700 0.022 0.000 0.785 243 A N 0.062 122.915 122.820 0.055 0.000 3.048 243 A HA 0.354 4.674 4.320 0.000 0.000 0.264 243 A C 0.334 177.955 177.584 0.062 0.000 1.796 243 A CA 0.277 52.345 52.037 0.051 0.000 1.445 243 A CB -1.249 17.778 19.000 0.044 0.000 1.074 243 A HN 0.191 nan 8.150 nan 0.000 0.621 244 T N -1.021 113.575 114.554 0.071 0.000 2.883 244 T HA 0.524 4.874 4.350 0.000 0.000 0.301 244 T C 1.401 176.155 174.700 0.091 0.000 1.158 244 T CA 0.264 62.415 62.100 0.085 0.000 1.007 244 T CB 1.373 70.302 68.868 0.101 0.000 1.186 244 T HN 0.487 nan 8.240 nan 0.000 0.499 245 G N 1.101 109.965 108.800 0.107 0.000 2.433 245 G HA2 0.006 3.966 3.960 0.000 0.000 0.216 245 G HA3 0.006 3.966 3.960 0.000 0.000 0.216 245 G C 0.511 175.483 174.900 0.119 0.000 1.186 245 G CA 1.046 46.215 45.100 0.116 0.000 0.779 245 G HN 0.722 nan 8.290 nan 0.000 0.543 246 T N 2.854 117.492 114.554 0.140 0.000 3.390 246 T HA 0.428 4.778 4.350 0.000 0.000 0.351 246 T C -2.738 172.088 174.700 0.211 0.000 1.759 246 T CA -1.012 61.178 62.100 0.150 0.000 1.561 246 T CB 1.940 70.850 68.868 0.070 0.000 1.011 246 T HN 0.139 nan 8.240 nan 0.000 0.689 247 P HA 0.388 nan 4.420 nan 0.000 0.276 247 P C -0.787 176.569 177.300 0.093 0.000 1.230 247 P CA -0.328 62.840 63.100 0.114 0.000 0.776 247 P CB 1.311 33.062 31.700 0.084 0.000 0.888 248 V N 3.800 123.750 119.914 0.060 0.000 2.577 248 V HA 0.184 4.304 4.120 0.000 0.000 0.303 248 V C 0.778 176.884 176.094 0.021 0.000 1.042 248 V CA -1.051 61.264 62.300 0.025 0.000 0.872 248 V CB 1.845 33.647 31.823 -0.035 0.000 0.998 248 V HN 0.516 nan 8.190 nan 0.000 0.423 249 V N 1.619 121.544 119.914 0.019 0.000 3.178 249 V HA 0.622 4.742 4.120 0.000 0.000 0.306 249 V C 1.233 177.340 176.094 0.021 0.000 1.107 249 V CA 0.618 62.931 62.300 0.021 0.000 1.195 249 V CB 0.187 32.018 31.823 0.013 0.000 0.993 249 V HN 2.036 nan 8.190 nan 0.000 0.493 250 G N 1.698 110.520 108.800 0.037 0.000 2.225 250 G HA2 0.019 3.979 3.960 0.000 0.000 0.264 250 G HA3 0.019 3.979 3.960 0.000 0.000 0.264 250 G C 0.389 175.319 174.900 0.049 0.000 1.060 250 G CA 0.219 45.344 45.100 0.042 0.000 0.833 250 G HN 1.841 nan 8.290 nan 0.000 0.498 251 G N -1.296 107.551 108.800 0.079 0.000 2.557 251 G HA2 0.706 4.666 3.960 0.000 0.000 0.302 251 G HA3 0.706 4.666 3.960 0.000 0.000 0.302 251 G C 0.565 175.525 174.900 0.100 0.000 1.311 251 G CA -1.133 44.014 45.100 0.077 0.000 1.030 251 G HN 0.704 nan 8.290 nan 0.000 0.509 252 L N 0.649 121.916 121.223 0.072 0.000 2.529 252 L HA 0.150 4.490 4.340 0.000 0.000 0.287 252 L C 1.383 178.276 176.870 0.038 0.000 1.241 252 L CA -0.180 54.687 54.840 0.046 0.000 0.857 252 L CB 0.468 42.545 42.059 0.030 0.000 1.113 252 L HN 0.637 nan 8.230 nan 0.000 0.504 253 S N 1.278 116.951 115.700 -0.045 0.000 2.669 253 S HA 0.117 4.587 4.470 0.000 0.000 0.270 253 S C 0.775 175.074 174.600 -0.503 0.000 1.225 253 S CA -0.555 57.486 58.200 -0.265 0.000 0.991 253 S CB 0.689 63.823 63.200 -0.110 0.000 0.987 253 S HN 0.576 nan 8.310 nan 0.000 0.552 254 Y N 1.639 121.196 120.300 -1.238 0.000 2.128 254 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 254 Y C 2.580 178.293 175.900 -0.312 0.000 1.154 254 Y CA 1.962 59.610 58.100 -0.753 0.000 1.149 254 Y CB -0.243 37.771 38.460 -0.743 0.000 0.976 254 Y HN 0.699 nan 8.280 nan 0.000 0.505 255 R N 0.158 120.618 120.500 -0.067 0.000 2.081 255 R HA -0.171 4.169 4.340 0.000 0.000 0.235 255 R C 2.193 178.477 176.300 -0.028 0.000 1.131 255 R CA 1.952 58.050 56.100 -0.002 0.000 0.960 255 R CB -0.312 30.011 30.300 0.037 0.000 0.856 255 R HN 0.497 nan 8.270 nan 0.000 0.436 256 E N -0.503 119.664 120.200 -0.055 0.000 2.106 256 E HA -0.111 4.239 4.350 0.000 0.000 0.192 256 E C 2.102 178.721 176.600 0.032 0.000 0.984 256 E CA 1.013 57.410 56.400 -0.005 0.000 0.806 256 E CB -0.139 29.541 29.700 -0.033 0.000 0.750 256 E HN 0.503 nan 8.360 nan 0.000 0.458 257 G N 1.260 110.031 108.800 -0.048 0.000 2.418 257 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 257 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 257 G C 1.566 176.430 174.900 -0.059 0.000 1.158 257 G CA 0.392 45.497 45.100 0.009 0.000 0.771 257 G HN 0.093 nan 8.290 nan 0.000 0.545 258 L N -1.149 119.959 121.223 -0.191 0.000 2.156 258 L HA 0.002 4.342 4.340 0.000 0.000 0.208 258 L C 2.541 179.386 176.870 -0.041 0.000 1.095 258 L CA 0.788 55.522 54.840 -0.176 0.000 0.770 258 L CB -0.356 41.576 42.059 -0.212 0.000 0.914 258 L HN 0.284 nan 8.230 nan 0.000 0.439 259 Y N 0.869 121.125 120.300 -0.073 0.000 2.145 259 Y HA -0.278 4.272 4.550 0.001 0.000 0.286 259 Y C 2.382 178.278 175.900 -0.007 0.000 1.145 259 Y CA 1.596 59.678 58.100 -0.031 0.000 1.148 259 Y CB -0.121 38.318 38.460 -0.036 0.000 0.981 259 Y HN 0.016 nan 8.280 nan 0.000 0.507 260 I N -0.390 120.221 120.570 0.068 0.000 2.127 260 I HA -0.373 3.797 4.170 0.000 0.000 0.241 260 I C 2.496 178.613 176.117 -0.002 0.000 1.075 260 I CA 2.106 63.419 61.300 0.022 0.000 1.334 260 I CB -0.856 37.194 38.000 0.084 0.000 1.040 260 I HN 0.374 nan 8.210 nan 0.000 0.405 261 T N -1.856 112.701 114.554 0.004 0.000 2.867 261 T HA -0.149 4.201 4.350 0.000 0.000 0.268 261 T C 1.608 176.284 174.700 -0.040 0.000 1.057 261 T CA 1.187 63.269 62.100 -0.030 0.000 1.136 261 T CB -0.435 68.369 68.868 -0.106 0.000 0.874 261 T HN 0.416 nan 8.240 nan 0.000 0.466 262 E N 0.828 120.979 120.200 -0.081 0.000 2.047 262 E HA -0.115 4.235 4.350 0.000 0.000 0.191 262 E C 2.551 179.133 176.600 -0.030 0.000 0.987 262 E CA 1.024 57.390 56.400 -0.056 0.000 0.799 262 E CB -0.060 29.566 29.700 -0.124 0.000 0.752 262 E HN 0.446 nan 8.360 nan 0.000 0.449 263 E N 0.766 120.885 120.200 -0.134 0.000 2.077 263 E HA -0.153 4.197 4.350 0.000 0.000 0.193 263 E C 2.139 178.815 176.600 0.126 0.000 0.989 263 E CA 0.794 57.187 56.400 -0.012 0.000 0.800 263 E CB -0.165 29.540 29.700 0.007 0.000 0.746 263 E HN 0.347 nan 8.360 nan 0.000 0.452 264 I N 0.236 120.916 120.570 0.184 0.000 2.315 264 I HA -0.276 3.894 4.170 0.000 0.000 0.248 264 I C 2.432 178.533 176.117 -0.027 0.000 1.117 264 I CA 0.957 62.341 61.300 0.141 0.000 1.404 264 I CB -0.307 37.780 38.000 0.145 0.000 1.071 264 I HN 0.086 nan 8.210 nan 0.000 0.419 265 Y N 2.158 122.408 120.300 -0.083 0.000 2.242 265 Y HA -0.198 4.352 4.550 -0.000 0.000 0.291 265 Y C 2.255 178.122 175.900 -0.056 0.000 1.137 265 Y CA 1.484 59.538 58.100 -0.078 0.000 1.181 265 Y CB -0.247 38.169 38.460 -0.073 0.000 0.989 265 Y HN -0.036 nan 8.280 nan 0.000 0.527 266 K N -0.317 119.922 120.400 -0.268 0.000 2.362 266 K HA -0.111 4.209 4.320 0.000 0.000 0.200 266 K C 1.979 178.362 176.600 -0.360 0.000 1.046 266 K CA 1.486 57.582 56.287 -0.318 0.000 0.952 266 K CB -0.192 32.236 32.500 -0.120 0.000 0.753 266 K HN 0.586 nan 8.250 nan 0.000 0.466 267 T N -3.151 111.173 114.554 -0.383 0.000 2.896 267 T HA 0.036 4.387 4.350 0.000 0.000 0.263 267 T C 1.584 176.106 174.700 -0.298 0.000 1.050 267 T CA 0.803 62.669 62.100 -0.390 0.000 1.140 267 T CB -0.101 68.475 68.868 -0.487 0.000 0.877 267 T HN 0.287 nan 8.240 nan 0.000 0.457 268 G N 1.105 109.720 108.800 -0.307 0.000 2.143 268 G HA2 -0.198 3.762 3.960 0.000 0.000 0.248 268 G HA3 -0.198 3.762 3.960 0.000 0.000 0.248 268 G C 0.524 175.361 174.900 -0.105 0.000 0.991 268 G CA 0.417 45.387 45.100 -0.217 0.000 0.689 268 G HN 0.587 nan 8.290 nan 0.000 0.522 269 L N -0.738 120.421 121.223 -0.107 0.000 2.731 269 L HA 0.410 4.750 4.340 0.000 0.000 0.240 269 L C 1.292 178.169 176.870 0.012 0.000 1.120 269 L CA -0.609 54.200 54.840 -0.051 0.000 0.913 269 L CB 0.232 42.243 42.059 -0.080 0.000 1.213 269 L HN 0.253 nan 8.230 nan 0.000 0.515 270 L N 0.126 121.356 121.223 0.012 0.000 2.628 270 L HA -0.100 4.240 4.340 0.000 0.000 0.274 270 L C 1.104 178.036 176.870 0.104 0.000 1.209 270 L CA 0.946 55.807 54.840 0.036 0.000 0.930 270 L CB 0.853 42.888 42.059 -0.041 0.000 1.183 270 L HN -0.005 nan 8.230 nan 0.000 0.492 271 S N 2.391 118.178 115.700 0.146 0.000 2.665 271 S HA 0.460 4.930 4.470 0.000 0.000 0.240 271 S C 0.441 175.042 174.600 0.001 0.000 1.081 271 S CA 0.318 58.627 58.200 0.183 0.000 0.887 271 S CB 0.128 63.561 63.200 0.389 0.000 0.805 271 S HN 0.849 nan 8.310 nan 0.000 0.486 272 G N 1.156 109.973 108.800 0.028 0.000 2.571 272 G HA2 0.667 4.627 3.960 0.000 0.000 0.304 272 G HA3 0.667 4.627 3.960 0.000 0.000 0.304 272 G C -1.965 172.699 174.900 -0.394 0.000 1.314 272 G CA -0.401 44.563 45.100 -0.227 0.000 0.975 272 G HN 0.322 nan 8.290 nan 0.000 0.485 273 L N 1.421 122.462 121.223 -0.305 0.000 2.455 273 L HA 0.528 4.868 4.340 0.000 0.000 0.264 273 L C -1.665 175.143 176.870 -0.103 0.000 0.968 273 L CA -0.802 53.898 54.840 -0.233 0.000 0.827 273 L CB 2.526 44.534 42.059 -0.084 0.000 1.317 273 L HN 0.447 nan 8.230 nan 0.000 0.407 274 D N 5.618 125.983 120.400 -0.058 0.000 2.649 274 D HA 0.485 5.125 4.640 0.000 0.000 0.249 274 D C -0.539 175.766 176.300 0.010 0.000 1.112 274 D CA -0.222 53.800 54.000 0.037 0.000 0.850 274 D CB 3.011 43.890 40.800 0.132 0.000 1.399 274 D HN 0.222 nan 8.370 nan 0.000 0.503 275 I N 3.100 123.669 120.570 -0.001 0.000 2.495 275 I HA 0.249 4.420 4.170 0.000 0.000 0.277 275 I C -0.313 175.784 176.117 -0.032 0.000 1.045 275 I CA -0.404 60.881 61.300 -0.024 0.000 1.135 275 I CB 0.596 38.568 38.000 -0.048 0.000 1.241 275 I HN 0.173 nan 8.210 nan 0.000 0.469 276 M N 3.997 123.537 119.600 -0.100 0.000 2.821 276 M HA 0.484 4.964 4.480 0.000 0.000 0.304 276 M C 0.816 177.077 176.300 -0.063 0.000 1.233 276 M CA -0.425 54.808 55.300 -0.112 0.000 0.851 276 M CB 0.944 33.369 32.600 -0.292 0.000 1.723 276 M HN 0.301 nan 8.290 nan 0.000 0.493 277 E N -1.073 119.131 120.200 0.007 0.000 2.971 277 E HA -0.122 4.228 4.350 0.000 0.000 0.278 277 E C -0.836 175.802 176.600 0.063 0.000 1.009 277 E CA 0.313 56.750 56.400 0.061 0.000 0.862 277 E CB -2.308 27.433 29.700 0.068 0.000 1.436 277 E HN 0.501 nan 8.360 nan 0.000 0.434 278 V N 1.982 121.926 119.914 0.049 0.000 2.427 278 V HA 0.200 4.321 4.120 0.000 0.000 0.268 278 V C 0.599 176.724 176.094 0.052 0.000 1.046 278 V CA -0.151 62.178 62.300 0.048 0.000 0.970 278 V CB 1.029 32.872 31.823 0.035 0.000 1.001 278 V HN 0.176 nan 8.190 nan 0.000 0.476 279 N N 7.902 126.634 118.700 0.053 0.000 2.576 279 N HA 0.385 5.125 4.740 0.000 0.000 0.269 279 N C -1.392 174.142 175.510 0.039 0.000 1.058 279 N CA -2.106 50.972 53.050 0.046 0.000 0.860 279 N CB 2.405 40.921 38.487 0.049 0.000 1.249 279 N HN 0.194 nan 8.380 nan 0.000 0.525 280 P HA -0.153 nan 4.420 nan 0.000 0.216 280 P C 1.028 178.343 177.300 0.025 0.000 1.150 280 P CA 1.455 64.573 63.100 0.029 0.000 0.837 280 P CB -0.067 31.648 31.700 0.026 0.000 0.786 281 T N -2.490 112.077 114.554 0.023 0.000 2.996 281 T HA -0.078 4.272 4.350 0.000 0.000 0.271 281 T C 1.644 176.356 174.700 0.019 0.000 1.126 281 T CA 0.727 62.838 62.100 0.018 0.000 1.103 281 T CB -1.108 67.769 68.868 0.015 0.000 0.870 281 T HN 0.092 nan 8.240 nan 0.000 0.528 282 L N 1.005 122.243 121.223 0.025 0.000 2.685 282 L HA 0.397 4.737 4.340 0.000 0.000 0.233 282 L C 1.295 178.181 176.870 0.026 0.000 1.173 282 L CA -0.566 54.290 54.840 0.027 0.000 0.961 282 L CB -0.096 41.985 42.059 0.036 0.000 1.217 282 L HN 0.349 nan 8.230 nan 0.000 0.478 283 G N 0.047 108.861 108.800 0.023 0.000 2.338 283 G HA2 0.089 4.049 3.960 0.000 0.000 0.295 283 G HA3 0.089 4.049 3.960 0.000 0.000 0.295 283 G C 0.739 175.648 174.900 0.014 0.000 1.132 283 G CA -0.378 44.734 45.100 0.020 0.000 0.922 283 G HN 0.087 nan 8.290 nan 0.000 0.427 284 K N 1.225 121.631 120.400 0.011 0.000 2.211 284 K HA -0.069 4.251 4.320 0.000 0.000 0.204 284 K C 0.839 177.442 176.600 0.004 0.000 1.047 284 K CA 1.497 57.788 56.287 0.007 0.000 0.935 284 K CB 0.038 32.540 32.500 0.004 0.000 0.728 284 K HN 0.631 nan 8.250 nan 0.000 0.452 285 T N -4.026 110.530 114.554 0.004 0.000 2.956 285 T HA 0.276 4.626 4.350 0.000 0.000 0.312 285 T C -2.509 172.193 174.700 0.004 0.000 1.151 285 T CA -1.806 60.295 62.100 0.002 0.000 1.024 285 T CB 1.945 70.812 68.868 -0.002 0.000 1.140 285 T HN -0.274 nan 8.240 nan 0.000 0.473 286 P HA -0.249 nan 4.420 nan 0.000 0.220 286 P C 1.340 178.644 177.300 0.007 0.000 1.155 286 P CA 1.957 65.061 63.100 0.007 0.000 0.880 286 P CB 0.067 31.770 31.700 0.005 0.000 0.790 287 E N 0.043 120.245 120.200 0.003 0.000 2.333 287 E HA -0.197 4.153 4.350 0.000 0.000 0.198 287 E C 1.563 178.165 176.600 0.004 0.000 1.007 287 E CA 1.389 57.790 56.400 0.002 0.000 0.845 287 E CB -1.088 28.609 29.700 -0.005 0.000 0.766 287 E HN 0.349 nan 8.360 nan 0.000 0.507 288 E N 0.263 120.466 120.200 0.006 0.000 2.122 288 E HA -0.033 4.317 4.350 0.000 0.000 0.190 288 E C 2.041 178.655 176.600 0.023 0.000 0.977 288 E CA 1.017 57.423 56.400 0.011 0.000 0.820 288 E CB 0.164 29.869 29.700 0.008 0.000 0.770 288 E HN 0.217 nan 8.360 nan 0.000 0.462 289 V N 1.248 121.175 119.914 0.021 0.000 2.379 289 V HA -0.179 3.941 4.120 0.000 0.000 0.245 289 V C 2.296 178.407 176.094 0.028 0.000 1.044 289 V CA 1.879 64.194 62.300 0.026 0.000 1.036 289 V CB -0.534 31.302 31.823 0.022 0.000 0.664 289 V HN 0.269 nan 8.190 nan 0.000 0.453 290 T N -0.393 114.174 114.554 0.023 0.000 2.788 290 T HA -0.202 4.148 4.350 0.000 0.000 0.268 290 T C 2.052 176.771 174.700 0.032 0.000 1.044 290 T CA 1.628 63.742 62.100 0.023 0.000 1.139 290 T CB -0.207 68.670 68.868 0.015 0.000 0.867 290 T HN 0.376 nan 8.240 nan 0.000 0.454 291 R N 0.461 120.982 120.500 0.034 0.000 2.066 291 R HA -0.100 4.240 4.340 0.000 0.000 0.232 291 R C 2.424 178.774 176.300 0.084 0.000 1.131 291 R CA 1.704 57.834 56.100 0.051 0.000 0.955 291 R CB -0.563 29.759 30.300 0.037 0.000 0.851 291 R HN 0.266 nan 8.270 nan 0.000 0.432 292 T N 0.737 115.335 114.554 0.074 0.000 2.652 292 T HA -0.118 4.232 4.350 0.000 0.000 0.267 292 T C 1.874 176.614 174.700 0.067 0.000 1.039 292 T CA 1.589 63.740 62.100 0.084 0.000 1.153 292 T CB -0.231 68.677 68.868 0.067 0.000 0.863 292 T HN 0.037 nan 8.240 nan 0.000 0.428 293 V N 2.668 122.612 119.914 0.049 0.000 2.255 293 V HA -0.208 3.912 4.120 0.000 0.000 0.247 293 V C 2.451 178.566 176.094 0.035 0.000 1.051 293 V CA 1.655 63.976 62.300 0.034 0.000 1.018 293 V CB -0.646 31.193 31.823 0.028 0.000 0.641 293 V HN 0.472 nan 8.190 nan 0.000 0.445 294 N N -0.017 118.712 118.700 0.050 0.000 2.149 294 N HA -0.151 4.589 4.740 0.000 0.000 0.188 294 N C 1.863 177.428 175.510 0.092 0.000 1.019 294 N CA 1.982 55.068 53.050 0.060 0.000 0.857 294 N CB -0.602 37.922 38.487 0.062 0.000 0.997 294 N HN 0.471 nan 8.380 nan 0.000 0.426 295 T N 0.888 115.522 114.554 0.133 0.000 2.821 295 T HA 0.010 4.360 4.350 0.000 0.000 0.267 295 T C 1.980 176.658 174.700 -0.036 0.000 1.046 295 T CA 1.160 63.360 62.100 0.168 0.000 1.139 295 T CB -0.206 68.804 68.868 0.237 0.000 0.871 295 T HN 0.342 nan 8.240 nan 0.000 0.454 296 A N 0.856 123.650 122.820 -0.044 0.000 1.930 296 A HA -0.008 4.312 4.320 0.000 0.000 0.217 296 A C 2.531 180.045 177.584 -0.118 0.000 1.175 296 A CA 1.136 53.099 52.037 -0.123 0.000 0.627 296 A CB -0.822 18.139 19.000 -0.065 0.000 0.815 296 A HN 0.361 nan 8.150 nan 0.000 0.443 297 V N -0.243 119.640 119.914 -0.053 0.000 2.379 297 V HA -0.177 3.943 4.120 0.000 0.000 0.245 297 V C 3.034 179.097 176.094 -0.052 0.000 1.044 297 V CA 1.706 63.984 62.300 -0.038 0.000 1.036 297 V CB -1.151 30.668 31.823 -0.006 0.000 0.664 297 V HN 0.591 nan 8.190 nan 0.000 0.453 298 A N -0.082 122.714 122.820 -0.040 0.000 1.908 298 A HA -0.167 4.153 4.320 0.000 0.000 0.218 298 A C 2.212 179.703 177.584 -0.154 0.000 1.181 298 A CA 1.788 53.796 52.037 -0.048 0.000 0.627 298 A CB -0.542 18.486 19.000 0.048 0.000 0.818 298 A HN 0.505 nan 8.150 nan 0.000 0.445 299 L N -0.722 120.349 121.223 -0.252 0.000 2.093 299 L HA -0.152 4.188 4.340 0.000 0.000 0.208 299 L C 2.787 179.483 176.870 -0.290 0.000 1.085 299 L CA 1.704 56.323 54.840 -0.368 0.000 0.755 299 L CB -0.826 40.855 42.059 -0.631 0.000 0.904 299 L HN 0.374 nan 8.230 nan 0.000 0.435 300 T N 0.155 114.584 114.554 -0.208 0.000 2.701 300 T HA -0.137 4.213 4.350 0.000 0.000 0.263 300 T C 1.982 176.655 174.700 -0.046 0.000 1.040 300 T CA 1.102 63.130 62.100 -0.119 0.000 1.147 300 T CB -0.317 68.540 68.868 -0.019 0.000 0.865 300 T HN 0.163 nan 8.240 nan 0.000 0.426 301 L N 1.131 122.342 121.223 -0.021 0.000 2.042 301 L HA -0.152 4.188 4.340 0.000 0.000 0.210 301 L C 2.912 179.740 176.870 -0.070 0.000 1.076 301 L CA 1.244 56.089 54.840 0.009 0.000 0.749 301 L CB -0.663 41.389 42.059 -0.012 0.000 0.893 301 L HN 0.303 nan 8.230 nan 0.000 0.432 302 S N -0.872 114.750 115.700 -0.131 0.000 2.383 302 S HA -0.228 4.242 4.470 0.000 0.000 0.229 302 S C 2.130 176.603 174.600 -0.210 0.000 1.030 302 S CA 1.569 59.671 58.200 -0.164 0.000 1.002 302 S CB -0.369 62.734 63.200 -0.161 0.000 0.829 302 S HN 0.534 nan 8.310 nan 0.000 0.467 303 C N 0.532 119.653 119.300 -0.298 0.000 2.419 303 C HA 0.063 4.523 4.460 0.000 0.000 0.281 303 C C 1.293 175.935 174.990 -0.580 0.000 1.336 303 C CA 0.342 59.075 59.018 -0.475 0.000 1.770 303 C CB -1.680 25.591 27.740 -0.782 0.000 1.929 303 C HN 0.633 nan 8.230 nan 0.000 0.509 304 F N 0.134 119.983 119.950 -0.168 0.000 2.923 304 F HA 0.448 4.975 4.527 0.000 0.000 0.314 304 F C 1.466 177.049 175.800 -0.360 0.000 1.196 304 F CA 0.430 58.289 58.000 -0.235 0.000 1.320 304 F CB -0.326 38.413 39.000 -0.434 0.000 0.953 304 F HN 0.273 nan 8.300 nan 0.000 0.505 305 G N -0.596 107.670 108.800 -0.890 0.000 2.339 305 G HA2 -0.257 3.703 3.960 0.000 0.000 0.209 305 G HA3 -0.257 3.703 3.960 0.000 0.000 0.209 305 G C 0.515 175.130 174.900 -0.476 0.000 1.015 305 G CA -0.227 44.203 45.100 -1.117 0.000 0.635 305 G HN 0.196 nan 8.290 nan 0.000 0.499 306 T N 3.295 117.702 114.554 -0.245 0.000 2.822 306 T HA 0.401 4.751 4.350 0.000 0.000 0.288 306 T C 0.239 174.870 174.700 -0.115 0.000 0.991 306 T CA 0.825 62.849 62.100 -0.127 0.000 1.176 306 T CB 0.589 69.414 68.868 -0.071 0.000 0.951 306 T HN 0.448 nan 8.240 nan 0.000 0.526 307 K N 2.834 123.194 120.400 -0.066 0.000 2.259 307 K HA 0.371 4.691 4.320 0.000 0.000 0.252 307 K C 1.090 177.694 176.600 0.006 0.000 0.936 307 K CA -0.982 55.289 56.287 -0.027 0.000 0.810 307 K CB 1.941 34.439 32.500 -0.004 0.000 1.143 307 K HN 0.388 nan 8.250 nan 0.000 0.427 308 R N 1.315 121.828 120.500 0.021 0.000 2.148 308 R HA -0.166 4.174 4.340 0.000 0.000 0.227 308 R C 1.657 177.983 176.300 0.044 0.000 1.103 308 R CA 1.707 57.831 56.100 0.041 0.000 0.983 308 R CB 0.061 30.396 30.300 0.059 0.000 0.874 308 R HN 0.718 nan 8.270 nan 0.000 0.451 309 E N -0.132 120.095 120.200 0.044 0.000 2.274 309 E HA 0.035 4.385 4.350 0.000 0.000 0.194 309 E C 0.621 177.249 176.600 0.046 0.000 0.996 309 E CA 0.599 57.027 56.400 0.046 0.000 0.840 309 E CB 0.209 29.939 29.700 0.051 0.000 0.772 309 E HN 0.228 nan 8.360 nan 0.000 0.491 310 G N -0.099 108.727 108.800 0.043 0.000 2.392 310 G HA2 0.013 3.973 3.960 0.000 0.000 0.677 310 G HA3 0.013 3.973 3.960 0.000 0.000 0.677 310 G C -1.646 173.290 174.900 0.060 0.000 1.334 310 G CA -0.543 44.586 45.100 0.049 0.000 0.961 310 G HN 0.192 nan 8.290 nan 0.000 0.616 311 N N 0.146 118.887 118.700 0.068 0.000 2.277 311 N HA 0.782 5.522 4.740 0.000 0.000 0.286 311 N C -0.664 174.922 175.510 0.127 0.000 1.140 311 N CA -0.770 52.318 53.050 0.063 0.000 0.799 311 N CB 1.889 40.378 38.487 0.004 0.000 1.596 311 N HN 0.944 nan 8.380 nan 0.000 0.473 312 H N -0.955 118.117 119.070 0.004 0.000 3.046 312 H HA 0.545 5.101 4.556 -0.000 0.000 0.361 312 H C -1.195 174.136 175.328 0.005 0.000 1.235 312 H CA -0.753 55.298 56.048 0.005 0.000 1.146 312 H CB 1.155 30.920 29.762 0.006 0.000 1.859 312 H HN 0.253 nan 8.280 nan 0.000 0.548 313 K N 0.000 120.390 120.400 -0.017 0.000 2.780 313 K HA 0.000 4.320 4.320 0.000 0.000 0.191 313 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 313 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543