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 1t4p_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 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 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 0.000 176.691 176.600 0.152 0.000 0.988 6 K CA 0.000 56.426 56.287 0.232 0.000 0.838 6 K CB 0.000 32.740 32.500 0.399 0.000 1.064 7 P HA 0.496 nan 4.420 nan 0.000 0.286 7 P C -0.789 176.411 177.300 -0.168 0.000 1.261 7 P CA -0.693 62.378 63.100 -0.048 0.000 0.821 7 P CB 0.756 32.437 31.700 -0.033 0.000 1.013 8 I N 1.912 122.354 120.570 -0.213 0.000 2.545 8 I HA 0.392 4.562 4.170 0.000 0.000 0.292 8 I C 0.018 176.021 176.117 -0.191 0.000 1.040 8 I CA -0.680 60.428 61.300 -0.320 0.000 1.068 8 I CB 1.762 39.433 38.000 -0.548 0.000 1.251 8 I HN 0.407 nan 8.210 nan 0.000 0.424 9 E N 5.528 125.637 120.200 -0.152 0.000 2.220 9 E HA 0.478 4.828 4.350 0.000 0.000 0.256 9 E C -1.353 175.215 176.600 -0.054 0.000 0.881 9 E CA -0.618 55.729 56.400 -0.088 0.000 0.766 9 E CB 1.363 31.011 29.700 -0.087 0.000 1.187 9 E HN 0.338 nan 8.360 nan 0.000 0.419 10 I N 5.326 125.880 120.570 -0.026 0.000 2.496 10 I HA 0.220 4.390 4.170 0.000 0.000 0.285 10 I C -0.229 175.925 176.117 0.061 0.000 1.080 10 I CA 0.179 61.484 61.300 0.008 0.000 1.404 10 I CB 0.821 38.822 38.000 0.001 0.000 1.403 10 I HN 0.530 nan 8.210 nan 0.000 0.539 11 I N 5.821 126.435 120.570 0.073 0.000 2.439 11 I HA 0.412 4.582 4.170 0.000 0.000 0.285 11 I C 0.470 176.647 176.117 0.101 0.000 1.021 11 I CA -0.562 60.810 61.300 0.120 0.000 1.091 11 I CB 1.643 39.716 38.000 0.123 0.000 1.242 11 I HN 0.644 nan 8.210 nan 0.000 0.439 12 G N 4.239 113.086 108.800 0.079 0.000 2.390 12 G HA2 0.582 4.542 3.960 0.000 0.000 0.270 12 G HA3 0.582 4.542 3.960 0.000 0.000 0.270 12 G C -0.188 174.793 174.900 0.135 0.000 1.211 12 G CA -0.336 44.814 45.100 0.083 0.000 0.842 12 G HN 0.754 nan 8.290 nan 0.000 0.519 13 A N 4.186 127.135 122.820 0.215 0.000 3.159 13 A HA 0.594 4.914 4.320 0.000 0.000 0.330 13 A C -2.201 175.647 177.584 0.441 0.000 1.032 13 A CA -1.197 51.086 52.037 0.410 0.000 0.841 13 A CB 1.066 20.274 19.000 0.347 0.000 1.093 13 A HN 0.482 nan 8.150 nan 0.000 0.478 14 P HA 0.167 nan 4.420 nan 0.000 0.252 14 P C -0.947 176.623 177.300 0.450 0.000 1.694 14 P CA 0.459 63.755 63.100 0.327 0.000 1.163 14 P CB -0.478 31.351 31.700 0.215 0.000 1.934 15 F N 2.383 122.414 119.950 0.136 0.000 2.563 15 F HA 0.448 4.975 4.527 0.000 0.000 0.316 15 F C 0.668 176.461 175.800 -0.011 0.000 1.076 15 F CA -0.523 57.463 58.000 -0.024 0.000 0.921 15 F CB 2.334 41.143 39.000 -0.318 0.000 1.209 15 F HN 0.121 nan 8.300 nan 0.000 0.462 16 S N 1.634 116.845 115.700 -0.816 0.000 3.067 16 S HA 0.205 4.675 4.470 0.000 0.000 0.253 16 S C 0.360 174.632 174.600 -0.546 0.000 0.942 16 S CA -0.480 57.425 58.200 -0.492 0.000 1.197 16 S CB -0.049 63.005 63.200 -0.244 0.000 1.143 16 S HN 0.565 nan 8.310 nan 0.000 0.638 17 K N 1.772 121.626 120.400 -0.910 0.000 2.487 17 K HA 0.361 4.681 4.320 0.000 0.000 0.192 17 K C 1.813 178.331 176.600 -0.137 0.000 1.027 17 K CA 0.694 56.733 56.287 -0.413 0.000 1.054 17 K CB -0.491 31.830 32.500 -0.299 0.000 0.824 17 K HN 0.510 nan 8.250 nan 0.000 0.510 18 G N 0.475 109.227 108.800 -0.080 0.000 2.534 18 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 18 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 18 G C 0.178 175.005 174.900 -0.122 0.000 1.128 18 G CA 0.535 45.680 45.100 0.075 0.000 0.784 18 G HN 0.407 nan 8.290 nan 0.000 0.542 19 Q N -1.942 117.702 119.800 -0.260 0.000 2.534 19 Q HA 0.447 4.787 4.340 0.000 0.000 0.290 19 Q C -2.457 173.407 176.000 -0.226 0.000 0.991 19 Q CA -1.555 54.003 55.803 -0.409 0.000 0.783 19 Q CB 1.460 29.663 28.738 -0.892 0.000 1.470 19 Q HN -0.076 nan 8.270 nan 0.000 0.406 20 P HA -0.126 nan 4.420 nan 0.000 0.219 20 P C -0.502 176.748 177.300 -0.082 0.000 1.150 20 P CA 0.888 63.929 63.100 -0.098 0.000 0.814 20 P CB 0.323 31.986 31.700 -0.062 0.000 0.787 21 R N 1.012 121.463 120.500 -0.082 0.000 2.351 21 R HA 0.387 4.727 4.340 0.000 0.000 0.318 21 R C 0.928 177.195 176.300 -0.055 0.000 1.055 21 R CA -0.219 55.851 56.100 -0.051 0.000 0.968 21 R CB 0.269 30.552 30.300 -0.027 0.000 0.974 21 R HN 0.083 nan 8.270 nan 0.000 0.439 22 G N 0.713 109.486 108.800 -0.044 0.000 2.442 22 G HA2 0.407 4.368 3.960 0.000 0.000 0.249 22 G HA3 0.407 4.368 3.960 0.000 0.000 0.249 22 G C 0.726 175.611 174.900 -0.025 0.000 1.263 22 G CA 0.406 45.479 45.100 -0.044 0.000 0.846 22 G HN 0.706 nan 8.290 nan 0.000 0.555 23 G N -0.114 108.673 108.800 -0.021 0.000 3.709 23 G HA2 -0.153 3.808 3.960 0.000 0.000 0.196 23 G HA3 -0.153 3.808 3.960 0.000 0.000 0.196 23 G C 1.503 176.408 174.900 0.008 0.000 1.177 23 G CA 0.810 45.908 45.100 -0.002 0.000 0.906 23 G HN 1.524 nan 8.290 nan 0.000 0.416 24 V N 1.725 121.644 119.914 0.008 0.000 2.527 24 V HA -0.177 3.943 4.120 0.000 0.000 0.255 24 V C 2.570 178.690 176.094 0.043 0.000 1.081 24 V CA 2.764 65.081 62.300 0.029 0.000 1.092 24 V CB -0.852 30.993 31.823 0.037 0.000 0.673 24 V HN 0.703 nan 8.190 nan 0.000 0.470 25 E N 1.735 121.954 120.200 0.031 0.000 2.409 25 E HA -0.220 4.130 4.350 0.000 0.000 0.198 25 E C 1.725 178.364 176.600 0.065 0.000 1.024 25 E CA 1.259 57.699 56.400 0.067 0.000 0.861 25 E CB -0.428 29.306 29.700 0.055 0.000 0.788 25 E HN 0.698 nan 8.360 nan 0.000 0.521 26 K N 0.568 120.993 120.400 0.042 0.000 2.444 26 K HA 0.128 4.448 4.320 0.000 0.000 0.193 26 K C 1.869 178.491 176.600 0.036 0.000 1.024 26 K CA 0.387 56.695 56.287 0.035 0.000 1.077 26 K CB 0.176 32.690 32.500 0.024 0.000 0.833 26 K HN 0.243 nan 8.250 nan 0.000 0.517 27 G N 2.955 111.782 108.800 0.045 0.000 2.514 27 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 27 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 27 G C -1.041 173.881 174.900 0.037 0.000 1.198 27 G CA 0.672 45.796 45.100 0.040 0.000 0.780 27 G HN 0.194 nan 8.290 nan 0.000 0.565 28 P HA -0.078 nan 4.420 nan 0.000 0.216 28 P C 2.203 179.519 177.300 0.027 0.000 1.153 28 P CA 2.084 65.209 63.100 0.042 0.000 0.858 28 P CB -0.163 31.572 31.700 0.059 0.000 0.789 29 A N -0.029 122.807 122.820 0.026 0.000 1.877 29 A HA -0.147 4.173 4.320 0.000 0.000 0.216 29 A C 2.343 179.935 177.584 0.013 0.000 1.186 29 A CA 2.264 54.311 52.037 0.017 0.000 0.620 29 A CB -1.658 17.353 19.000 0.017 0.000 0.822 29 A HN 0.194 nan 8.150 nan 0.000 0.443 30 A N -0.291 122.538 122.820 0.015 0.000 1.883 30 A HA -0.076 4.244 4.320 0.000 0.000 0.217 30 A C 2.169 179.757 177.584 0.008 0.000 1.186 30 A CA 1.610 53.654 52.037 0.011 0.000 0.624 30 A CB -0.676 18.332 19.000 0.013 0.000 0.822 30 A HN 0.480 nan 8.150 nan 0.000 0.444 31 L N -1.167 120.060 121.223 0.007 0.000 2.141 31 L HA -0.156 4.184 4.340 0.000 0.000 0.209 31 L C 2.865 179.737 176.870 0.003 0.000 1.094 31 L CA 1.107 55.949 54.840 0.002 0.000 0.763 31 L CB -0.418 41.642 42.059 0.001 0.000 0.908 31 L HN 0.342 nan 8.230 nan 0.000 0.437 32 R N 0.043 120.546 120.500 0.006 0.000 2.075 32 R HA -0.132 4.208 4.340 0.000 0.000 0.226 32 R C 2.252 178.554 176.300 0.003 0.000 1.114 32 R CA 0.859 56.961 56.100 0.003 0.000 0.972 32 R CB -0.234 30.067 30.300 0.002 0.000 0.869 32 R HN 0.045 nan 8.270 nan 0.000 0.437 33 K N 1.284 121.686 120.400 0.004 0.000 2.281 33 K HA -0.078 4.242 4.320 0.000 0.000 0.203 33 K C 1.436 178.039 176.600 0.005 0.000 1.046 33 K CA 1.454 57.743 56.287 0.004 0.000 0.938 33 K CB -0.127 32.377 32.500 0.005 0.000 0.737 33 K HN 0.168 nan 8.250 nan 0.000 0.458 34 A N -0.649 122.174 122.820 0.005 0.000 2.251 34 A HA 0.335 4.655 4.320 0.000 0.000 0.209 34 A C 1.152 178.739 177.584 0.005 0.000 1.187 34 A CA 0.506 52.546 52.037 0.005 0.000 0.823 34 A CB -0.542 18.460 19.000 0.004 0.000 0.846 34 A HN 0.462 nan 8.150 nan 0.000 0.486 35 G N -1.020 107.782 108.800 0.004 0.000 2.149 35 G HA2 -0.236 3.724 3.960 0.000 0.000 0.235 35 G HA3 -0.236 3.724 3.960 0.000 0.000 0.235 35 G C 0.669 175.571 174.900 0.004 0.000 1.018 35 G CA 0.495 45.597 45.100 0.004 0.000 0.728 35 G HN 0.846 nan 8.290 nan 0.000 0.508 36 L N 0.336 121.561 121.223 0.003 0.000 1.989 36 L HA -0.010 4.330 4.340 0.000 0.000 0.211 36 L C 2.838 179.709 176.870 0.003 0.000 1.071 36 L CA 2.941 57.784 54.840 0.005 0.000 0.749 36 L CB -0.800 41.262 42.059 0.005 0.000 0.890 36 L HN 0.323 nan 8.230 nan 0.000 0.431 37 V N -0.187 119.724 119.914 -0.004 0.000 2.255 37 V HA -0.305 3.815 4.120 0.000 0.000 0.247 37 V C 2.613 178.701 176.094 -0.011 0.000 1.051 37 V CA 2.028 64.320 62.300 -0.012 0.000 1.018 37 V CB -0.832 30.983 31.823 -0.013 0.000 0.641 37 V HN 0.438 nan 8.190 nan 0.000 0.445 38 E N 0.328 120.524 120.200 -0.006 0.000 2.085 38 E HA -0.206 4.144 4.350 0.000 0.000 0.194 38 E C 2.196 178.796 176.600 -0.000 0.000 0.994 38 E CA 1.309 57.707 56.400 -0.004 0.000 0.801 38 E CB -0.356 29.343 29.700 -0.001 0.000 0.743 38 E HN 0.564 nan 8.360 nan 0.000 0.453 39 K N 0.015 120.417 120.400 0.004 0.000 2.148 39 K HA -0.043 4.277 4.320 0.000 0.000 0.204 39 K C 2.083 178.691 176.600 0.013 0.000 1.050 39 K CA 0.680 56.973 56.287 0.010 0.000 0.942 39 K CB -0.095 32.413 32.500 0.014 0.000 0.724 39 K HN 0.112 nan 8.250 nan 0.000 0.446 40 L N 0.992 122.220 121.223 0.008 0.000 2.109 40 L HA -0.161 4.179 4.340 0.000 0.000 0.207 40 L C 2.073 178.942 176.870 -0.002 0.000 1.086 40 L CA 1.231 56.074 54.840 0.005 0.000 0.760 40 L CB -0.139 41.896 42.059 -0.039 0.000 0.910 40 L HN 0.113 nan 8.230 nan 0.000 0.437 41 K N 0.010 120.404 120.400 -0.009 0.000 2.211 41 K HA -0.195 4.125 4.320 0.000 0.000 0.204 41 K C 1.637 178.235 176.600 -0.003 0.000 1.047 41 K CA 1.155 57.438 56.287 -0.008 0.000 0.935 41 K CB -0.054 32.440 32.500 -0.010 0.000 0.728 41 K HN 0.388 nan 8.250 nan 0.000 0.452 42 E N 0.672 120.872 120.200 -0.000 0.000 2.516 42 E HA -0.073 4.277 4.350 0.000 0.000 0.199 42 E C 0.757 177.351 176.600 -0.010 0.000 1.069 42 E CA 0.628 57.027 56.400 -0.002 0.000 0.876 42 E CB 0.029 29.731 29.700 0.003 0.000 0.843 42 E HN 0.381 nan 8.360 nan 0.000 0.530 43 T N -1.467 113.082 114.554 -0.008 0.000 2.852 43 T HA 0.076 4.426 4.350 0.000 0.000 0.281 43 T C 1.030 175.685 174.700 -0.074 0.000 0.993 43 T CA -0.738 61.341 62.100 -0.035 0.000 0.933 43 T CB 1.206 70.085 68.868 0.018 0.000 1.187 43 T HN 0.117 nan 8.240 nan 0.000 0.559 44 E N -0.702 119.389 120.200 -0.181 0.000 2.512 44 E HA 0.014 4.364 4.350 0.000 0.000 0.195 44 E C -0.810 175.649 176.600 -0.235 0.000 1.083 44 E CA -0.135 56.134 56.400 -0.217 0.000 0.873 44 E CB -0.290 29.245 29.700 -0.275 0.000 0.897 44 E HN 0.600 nan 8.360 nan 0.000 0.514 45 Y N 0.972 121.252 120.300 -0.032 0.000 2.419 45 Y HA 0.303 4.853 4.550 -0.000 0.000 0.328 45 Y C 0.579 176.429 175.900 -0.083 0.000 1.162 45 Y CA -1.591 56.469 58.100 -0.067 0.000 1.174 45 Y CB 0.990 39.361 38.460 -0.149 0.000 1.228 45 Y HN -0.075 nan 8.280 nan 0.000 0.473 46 N N 1.197 119.970 118.700 0.121 0.000 2.472 46 N HA 0.353 5.093 4.740 0.000 0.000 0.277 46 N C -1.407 174.089 175.510 -0.025 0.000 1.081 46 N CA -0.002 53.066 53.050 0.029 0.000 0.973 46 N CB 1.370 39.870 38.487 0.022 0.000 1.105 46 N HN 0.272 nan 8.380 nan 0.000 0.470 47 V N 3.180 123.070 119.914 -0.040 0.000 2.555 47 V HA 0.486 4.606 4.120 0.000 0.000 0.302 47 V C 0.231 176.293 176.094 -0.052 0.000 1.038 47 V CA -0.795 61.459 62.300 -0.076 0.000 0.887 47 V CB 2.121 33.895 31.823 -0.082 0.000 0.991 47 V HN 0.536 nan 8.190 nan 0.000 0.434 48 R N 2.322 122.788 120.500 -0.057 0.000 2.502 48 R HA 0.355 4.695 4.340 0.000 0.000 0.300 48 R C -1.657 174.635 176.300 -0.013 0.000 0.984 48 R CA -0.573 55.511 56.100 -0.028 0.000 0.882 48 R CB 1.732 32.019 30.300 -0.022 0.000 1.180 48 R HN 0.796 nan 8.270 nan 0.000 0.444 49 D N 2.307 122.707 120.400 0.001 0.000 2.347 49 D HA 0.035 4.675 4.640 0.000 0.000 0.235 49 D C 0.686 177.017 176.300 0.053 0.000 1.149 49 D CA 0.062 54.071 54.000 0.016 0.000 0.850 49 D CB 0.776 41.574 40.800 -0.004 0.000 1.061 49 D HN 0.647 nan 8.370 nan 0.000 0.487 50 H N 3.367 122.415 119.070 -0.037 0.000 2.529 50 H HA 0.119 4.675 4.556 0.000 0.000 0.277 50 H C 0.872 176.176 175.328 -0.041 0.000 0.999 50 H CA 0.820 56.845 56.048 -0.039 0.000 1.256 50 H CB 0.433 30.172 29.762 -0.038 0.000 1.402 50 H HN 0.666 nan 8.280 nan 0.000 0.566 51 G N 0.891 109.633 108.800 -0.096 0.000 2.685 51 G HA2 -0.208 3.752 3.960 0.000 0.000 0.387 51 G HA3 -0.208 3.752 3.960 0.000 0.000 0.387 51 G C -1.388 173.423 174.900 -0.149 0.000 1.324 51 G CA -0.219 44.790 45.100 -0.153 0.000 0.878 51 G HN 0.371 nan 8.290 nan 0.000 0.527 52 D N 0.419 120.737 120.400 -0.138 0.000 2.210 52 D HA 0.513 5.153 4.640 0.000 0.000 0.249 52 D C 0.983 177.154 176.300 -0.215 0.000 1.078 52 D CA -0.192 53.738 54.000 -0.116 0.000 0.875 52 D CB 1.296 42.057 40.800 -0.065 0.000 1.175 52 D HN 0.488 nan 8.370 nan 0.000 0.440 53 L N 1.175 122.233 121.223 -0.274 0.000 2.439 53 L HA 0.356 4.696 4.340 0.000 0.000 0.269 53 L C 0.676 177.147 176.870 -0.665 0.000 1.179 53 L CA -0.536 54.012 54.840 -0.486 0.000 0.828 53 L CB 0.605 42.288 42.059 -0.627 0.000 1.106 53 L HN 0.305 nan 8.230 nan 0.000 0.467 54 A N 3.476 125.974 122.820 -0.537 0.000 2.249 54 A HA 0.639 4.959 4.320 0.000 0.000 0.314 54 A C -0.879 176.450 177.584 -0.424 0.000 1.290 54 A CA -0.389 51.422 52.037 -0.376 0.000 0.893 54 A CB 0.010 18.898 19.000 -0.186 0.000 1.165 54 A HN 0.442 nan 8.150 nan 0.000 0.530 55 F N 2.526 122.497 119.950 0.034 0.000 2.410 55 F HA 0.395 4.922 4.527 0.000 0.000 0.349 55 F C 0.674 176.503 175.800 0.048 0.000 1.117 55 F CA -0.780 57.242 58.000 0.036 0.000 1.104 55 F CB 1.606 40.673 39.000 0.112 0.000 1.122 55 F HN 0.438 nan 8.300 nan 0.000 0.483 56 V N 0.471 120.497 119.914 0.187 0.000 2.470 56 V HA 0.234 4.354 4.120 0.000 0.000 0.276 56 V C 0.128 176.304 176.094 0.136 0.000 1.040 56 V CA -0.778 61.592 62.300 0.115 0.000 1.008 56 V CB 0.602 32.459 31.823 0.056 0.000 0.990 56 V HN 0.565 nan 8.190 nan 0.000 0.477 57 D N 3.574 124.046 120.400 0.121 0.000 2.348 57 D HA 0.218 4.858 4.640 0.000 0.000 0.253 57 D C -0.182 176.165 176.300 0.079 0.000 1.161 57 D CA 0.057 54.125 54.000 0.113 0.000 0.876 57 D CB 1.906 42.761 40.800 0.091 0.000 1.160 57 D HN 0.529 nan 8.370 nan 0.000 0.459 58 V N 7.156 127.117 119.914 0.079 0.000 2.387 58 V HA 0.127 4.247 4.120 0.000 0.000 0.260 58 V C -1.591 174.535 176.094 0.053 0.000 1.054 58 V CA -1.159 61.175 62.300 0.058 0.000 0.967 58 V CB 0.586 32.443 31.823 0.056 0.000 1.036 58 V HN 0.442 nan 8.190 nan 0.000 0.481 59 P HA 0.109 nan 4.420 nan 0.000 0.271 59 P C 0.186 177.511 177.300 0.040 0.000 1.218 59 P CA -0.098 63.026 63.100 0.039 0.000 0.780 59 P CB 0.372 32.091 31.700 0.032 0.000 0.901 60 N N 0.293 119.016 118.700 0.039 0.000 2.738 60 N HA -0.178 4.562 4.740 0.000 0.000 0.249 60 N C -0.523 175.019 175.510 0.053 0.000 1.047 60 N CA 0.741 53.817 53.050 0.042 0.000 0.707 60 N CB -1.757 36.753 38.487 0.038 0.000 0.937 60 N HN 0.477 nan 8.380 nan 0.000 0.545 61 D N 0.139 120.574 120.400 0.059 0.000 2.551 61 D HA 0.149 4.789 4.640 0.000 0.000 0.223 61 D C -0.507 175.844 176.300 0.084 0.000 1.144 61 D CA 0.045 54.090 54.000 0.075 0.000 1.025 61 D CB -0.244 40.604 40.800 0.079 0.000 1.085 61 D HN 0.236 nan 8.370 nan 0.000 0.506 62 S N 3.170 118.922 115.700 0.086 0.000 2.562 62 S HA 0.233 4.703 4.470 0.000 0.000 0.281 62 S C -2.110 172.565 174.600 0.125 0.000 1.333 62 S CA -1.121 57.133 58.200 0.090 0.000 1.052 62 S CB 0.719 63.969 63.200 0.083 0.000 0.884 62 S HN 0.383 nan 8.310 nan 0.000 0.506 63 P HA 0.129 nan 4.420 nan 0.000 0.269 63 P C -0.750 176.664 177.300 0.190 0.000 1.209 63 P CA -0.221 62.964 63.100 0.142 0.000 0.776 63 P CB 0.209 31.962 31.700 0.089 0.000 0.876 64 F N 3.987 123.983 119.950 0.077 0.000 2.313 64 F HA 0.172 4.699 4.527 -0.000 0.000 0.369 64 F C 1.227 177.062 175.800 0.058 0.000 1.109 64 F CA 0.195 58.238 58.000 0.072 0.000 1.132 64 F CB -0.119 38.938 39.000 0.094 0.000 1.291 64 F HN 0.531 nan 8.300 nan 0.000 0.496 65 Q N 2.954 122.534 119.800 -0.367 0.000 1.936 65 Q HA -0.383 3.957 4.340 0.000 0.000 0.357 65 Q C 1.018 176.965 176.000 -0.089 0.000 0.853 65 Q CA 2.179 57.807 55.803 -0.292 0.000 0.966 65 Q CB -1.397 27.074 28.738 -0.445 0.000 2.301 65 Q HN 0.765 nan 8.270 nan 0.000 0.757 66 I N 0.676 121.228 120.570 -0.030 0.000 4.070 66 I HA 0.141 4.311 4.170 0.000 0.000 0.328 66 I C 0.071 176.239 176.117 0.086 0.000 1.298 66 I CA 0.040 61.356 61.300 0.027 0.000 1.173 66 I CB 0.969 38.980 38.000 0.019 0.000 1.051 66 I HN 0.153 nan 8.210 nan 0.000 0.409 67 V N 3.209 123.213 119.914 0.150 0.000 2.585 67 V HA 0.040 4.160 4.120 0.000 0.000 0.296 67 V C 0.077 176.283 176.094 0.186 0.000 1.035 67 V CA 0.163 62.586 62.300 0.205 0.000 1.084 67 V CB 0.433 32.448 31.823 0.320 0.000 0.953 67 V HN 0.199 nan 8.190 nan 0.000 0.483 68 K N 3.760 124.251 120.400 0.152 0.000 2.123 68 K HA 0.404 4.724 4.320 0.000 0.000 0.259 68 K C 0.453 177.140 176.600 0.144 0.000 0.960 68 K CA -0.774 55.588 56.287 0.125 0.000 0.872 68 K CB 0.646 33.192 32.500 0.076 0.000 1.079 68 K HN 0.665 nan 8.250 nan 0.000 0.440 69 N N 1.406 120.184 118.700 0.129 0.000 2.708 69 N HA -0.153 4.588 4.740 0.000 0.000 0.251 69 N C -1.842 173.787 175.510 0.198 0.000 1.017 69 N CA 0.475 53.607 53.050 0.137 0.000 0.742 69 N CB -0.936 37.611 38.487 0.099 0.000 0.943 69 N HN 0.571 nan 8.380 nan 0.000 0.539 70 P HA -0.207 nan 4.420 nan 0.000 0.215 70 P C 1.325 178.765 177.300 0.233 0.000 1.157 70 P CA 1.442 64.749 63.100 0.346 0.000 0.874 70 P CB 0.099 31.987 31.700 0.313 0.000 0.790 71 R N -0.134 120.441 120.500 0.125 0.000 2.075 71 R HA -0.014 4.326 4.340 0.000 0.000 0.232 71 R C 2.775 179.075 176.300 0.001 0.000 1.126 71 R CA 1.588 57.705 56.100 0.028 0.000 0.963 71 R CB -0.959 29.370 30.300 0.048 0.000 0.858 71 R HN 0.191 nan 8.270 nan 0.000 0.435 72 S N 0.441 116.190 115.700 0.082 0.000 2.382 72 S HA -0.090 4.381 4.470 0.000 0.000 0.228 72 S C 2.077 176.747 174.600 0.116 0.000 1.027 72 S CA 1.105 59.384 58.200 0.132 0.000 0.991 72 S CB -0.067 63.261 63.200 0.212 0.000 0.823 72 S HN 0.076 nan 8.310 nan 0.000 0.469 73 V N 1.286 121.297 119.914 0.160 0.000 2.453 73 V HA -0.056 4.064 4.120 0.000 0.000 0.247 73 V C 2.549 178.473 176.094 -0.282 0.000 1.048 73 V CA 1.790 64.138 62.300 0.080 0.000 1.049 73 V CB -1.240 30.784 31.823 0.335 0.000 0.672 73 V HN 0.573 nan 8.190 nan 0.000 0.457 74 G N -0.276 108.188 108.800 -0.560 0.000 2.408 74 G HA2 -0.268 3.693 3.960 0.000 0.000 0.217 74 G HA3 -0.268 3.693 3.960 0.000 0.000 0.217 74 G C 1.604 176.331 174.900 -0.289 0.000 1.150 74 G CA 1.056 45.561 45.100 -0.992 0.000 0.776 74 G HN 0.439 nan 8.290 nan 0.000 0.542 75 K N 1.251 121.502 120.400 -0.248 0.000 2.031 75 K HA 0.247 4.567 4.320 0.000 0.000 0.205 75 K C 2.674 179.125 176.600 -0.248 0.000 1.049 75 K CA 1.391 57.556 56.287 -0.204 0.000 0.939 75 K CB -0.798 31.636 32.500 -0.110 0.000 0.717 75 K HN 0.112 nan 8.250 nan 0.000 0.438 76 A N 1.100 123.704 122.820 -0.360 0.000 1.978 76 A HA -0.173 4.147 4.320 0.000 0.000 0.220 76 A C 1.921 179.250 177.584 -0.425 0.000 1.170 76 A CA 1.881 53.578 52.037 -0.567 0.000 0.636 76 A CB -0.618 17.314 19.000 -1.781 0.000 0.810 76 A HN 0.427 nan 8.150 nan 0.000 0.448 77 N N -0.867 117.626 118.700 -0.344 0.000 2.376 77 N HA -0.094 4.646 4.740 0.000 0.000 0.177 77 N C 1.734 177.111 175.510 -0.222 0.000 1.024 77 N CA 1.149 54.148 53.050 -0.086 0.000 0.893 77 N CB -0.064 38.529 38.487 0.177 0.000 0.980 77 N HN 0.803 nan 8.380 nan 0.000 0.439 78 E N 1.161 120.981 120.200 -0.633 0.000 2.107 78 E HA -0.169 4.181 4.350 0.000 0.000 0.191 78 E C 1.906 178.076 176.600 -0.716 0.000 0.982 78 E CA 0.712 56.209 56.400 -1.505 0.000 0.809 78 E CB 0.119 28.896 29.700 -1.538 0.000 0.756 78 E HN 0.287 nan 8.360 nan 0.000 0.459 79 Q N 0.287 119.864 119.800 -0.371 0.000 2.020 79 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 79 Q C 2.375 178.316 176.000 -0.097 0.000 0.982 79 Q CA 1.554 57.254 55.803 -0.172 0.000 0.838 79 Q CB -0.180 28.545 28.738 -0.021 0.000 0.899 79 Q HN 0.358 nan 8.270 nan 0.000 0.423 80 L N 0.815 122.033 121.223 -0.008 0.000 2.042 80 L HA -0.154 4.187 4.340 0.000 0.000 0.210 80 L C 2.236 179.111 176.870 0.008 0.000 1.076 80 L CA 2.375 57.249 54.840 0.056 0.000 0.749 80 L CB -0.979 41.152 42.059 0.119 0.000 0.893 80 L HN 0.301 nan 8.230 nan 0.000 0.432 81 A N -0.601 122.188 122.820 -0.051 0.000 1.940 81 A HA -0.123 4.197 4.320 0.000 0.000 0.219 81 A C 2.459 180.019 177.584 -0.040 0.000 1.176 81 A CA 1.943 53.977 52.037 -0.005 0.000 0.631 81 A CB -1.171 17.824 19.000 -0.009 0.000 0.814 81 A HN 0.617 nan 8.150 nan 0.000 0.446 82 A N -0.424 122.325 122.820 -0.119 0.000 1.851 82 A HA -0.050 4.270 4.320 0.000 0.000 0.216 82 A C 2.242 179.791 177.584 -0.058 0.000 1.195 82 A CA 1.970 53.951 52.037 -0.094 0.000 0.622 82 A CB -1.173 17.752 19.000 -0.125 0.000 0.831 82 A HN 0.450 nan 8.150 nan 0.000 0.444 83 V N -0.252 119.630 119.914 -0.052 0.000 2.252 83 V HA -0.272 3.848 4.120 0.000 0.000 0.249 83 V C 2.582 178.630 176.094 -0.077 0.000 1.056 83 V CA 2.157 64.417 62.300 -0.067 0.000 1.022 83 V CB -0.977 30.834 31.823 -0.020 0.000 0.641 83 V HN 0.373 nan 8.190 nan 0.000 0.445 84 V N 0.258 120.159 119.914 -0.022 0.000 2.343 84 V HA -0.269 3.851 4.120 0.000 0.000 0.247 84 V C 2.706 178.798 176.094 -0.002 0.000 1.051 84 V CA 2.002 64.301 62.300 -0.003 0.000 1.036 84 V CB -1.194 30.669 31.823 0.067 0.000 0.654 84 V HN 0.574 nan 8.190 nan 0.000 0.451 85 A N -0.310 122.517 122.820 0.013 0.000 1.933 85 A HA -0.259 4.061 4.320 0.000 0.000 0.218 85 A C 2.170 179.743 177.584 -0.018 0.000 1.175 85 A CA 2.068 54.116 52.037 0.018 0.000 0.628 85 A CB -0.481 18.530 19.000 0.020 0.000 0.814 85 A HN 0.540 nan 8.150 nan 0.000 0.444 86 E N -0.017 120.157 120.200 -0.044 0.000 2.023 86 E HA -0.166 4.184 4.350 0.000 0.000 0.196 86 E C 2.320 178.877 176.600 -0.072 0.000 1.003 86 E CA 2.457 58.819 56.400 -0.063 0.000 0.809 86 E CB -0.599 29.048 29.700 -0.088 0.000 0.755 86 E HN 0.695 nan 8.360 nan 0.000 0.449 87 T N -1.416 113.079 114.554 -0.098 0.000 2.833 87 T HA -0.141 4.210 4.350 0.000 0.000 0.269 87 T C 1.783 176.450 174.700 -0.055 0.000 1.054 87 T CA 1.034 63.076 62.100 -0.096 0.000 1.135 87 T CB -0.195 68.596 68.868 -0.130 0.000 0.869 87 T HN 0.015 nan 8.240 nan 0.000 0.466 88 Q N 1.161 120.938 119.800 -0.038 0.000 2.119 88 Q HA -0.020 4.320 4.340 0.000 0.000 0.201 88 Q C 2.348 178.351 176.000 0.004 0.000 0.972 88 Q CA 1.418 57.224 55.803 0.005 0.000 0.847 88 Q CB -0.382 28.379 28.738 0.039 0.000 0.903 88 Q HN 0.706 nan 8.270 nan 0.000 0.433 89 K N 1.435 121.819 120.400 -0.026 0.000 2.032 89 K HA -0.159 4.161 4.320 0.000 0.000 0.209 89 K C 0.746 177.332 176.600 -0.024 0.000 1.048 89 K CA 1.664 57.928 56.287 -0.039 0.000 0.927 89 K CB -0.185 32.293 32.500 -0.037 0.000 0.712 89 K HN 0.369 nan 8.250 nan 0.000 0.441 90 N N -0.389 118.298 118.700 -0.022 0.000 2.484 90 N HA 0.131 4.871 4.740 0.000 0.000 0.245 90 N C 0.324 175.834 175.510 0.001 0.000 1.184 90 N CA 0.262 53.304 53.050 -0.014 0.000 0.884 90 N CB 0.517 38.992 38.487 -0.021 0.000 1.182 90 N HN 0.334 nan 8.380 nan 0.000 0.493 91 G N 0.395 109.208 108.800 0.022 0.000 2.225 91 G HA2 -0.341 3.619 3.960 0.000 0.000 0.267 91 G HA3 -0.341 3.619 3.960 0.000 0.000 0.267 91 G C 0.197 175.115 174.900 0.031 0.000 1.024 91 G CA 0.846 45.976 45.100 0.050 0.000 0.784 91 G HN 0.699 nan 8.290 nan 0.000 0.507 92 T N -2.037 112.519 114.554 0.003 0.000 2.945 92 T HA 0.739 5.089 4.350 0.000 0.000 0.286 92 T C 0.410 175.081 174.700 -0.049 0.000 1.025 92 T CA -1.088 60.992 62.100 -0.034 0.000 1.039 92 T CB 1.976 70.808 68.868 -0.058 0.000 1.068 92 T HN 0.458 nan 8.240 nan 0.000 0.497 93 I N 3.200 123.718 120.570 -0.087 0.000 2.371 93 I HA 0.259 4.429 4.170 0.000 0.000 0.290 93 I C 0.839 176.903 176.117 -0.089 0.000 1.028 93 I CA -0.574 60.677 61.300 -0.082 0.000 1.345 93 I CB 1.302 39.265 38.000 -0.062 0.000 1.407 93 I HN 0.844 nan 8.210 nan 0.000 0.501 94 S N 6.014 121.657 115.700 -0.095 0.000 2.525 94 S HA 0.607 5.077 4.470 0.000 0.000 0.278 94 S C -0.496 174.097 174.600 -0.013 0.000 1.234 94 S CA -0.719 57.442 58.200 -0.065 0.000 1.058 94 S CB 1.714 64.870 63.200 -0.073 0.000 0.983 94 S HN 0.334 nan 8.310 nan 0.000 0.495 95 V N 3.848 123.770 119.914 0.013 0.000 2.380 95 V HA 0.335 4.456 4.120 0.000 0.000 0.286 95 V C -0.453 175.672 176.094 0.051 0.000 1.015 95 V CA -0.706 61.626 62.300 0.053 0.000 0.834 95 V CB 1.406 33.281 31.823 0.087 0.000 1.009 95 V HN 0.869 nan 8.190 nan 0.000 0.428 96 V N 6.455 126.406 119.914 0.061 0.000 2.439 96 V HA 0.441 4.561 4.120 0.000 0.000 0.282 96 V C -0.018 176.119 176.094 0.071 0.000 1.039 96 V CA -0.462 61.889 62.300 0.085 0.000 0.913 96 V CB 1.775 33.672 31.823 0.123 0.000 0.983 96 V HN 0.631 nan 8.190 nan 0.000 0.460 97 L N 4.566 125.837 121.223 0.079 0.000 2.276 97 L HA 0.564 4.904 4.340 0.000 0.000 0.286 97 L C 0.899 177.824 176.870 0.092 0.000 1.024 97 L CA -0.181 54.698 54.840 0.065 0.000 0.826 97 L CB 1.222 43.315 42.059 0.055 0.000 1.211 97 L HN 0.797 nan 8.230 nan 0.000 0.422 98 G N 2.234 111.080 108.800 0.076 0.000 2.403 98 G HA2 0.401 4.361 3.960 0.000 0.000 0.259 98 G HA3 0.401 4.361 3.960 0.000 0.000 0.259 98 G C 0.746 175.708 174.900 0.104 0.000 1.244 98 G CA 0.152 45.315 45.100 0.104 0.000 0.849 98 G HN 0.756 nan 8.290 nan 0.000 0.532 99 G N 2.061 110.945 108.800 0.140 0.000 2.012 99 G HA2 -0.018 3.942 3.960 0.000 0.000 1.021 99 G HA3 -0.018 3.942 3.960 0.000 0.000 1.021 99 G C 0.428 175.413 174.900 0.141 0.000 1.087 99 G CA 0.739 45.923 45.100 0.140 0.000 1.548 99 G HN 1.056 nan 8.290 nan 0.000 0.855 100 D N -3.202 117.298 120.400 0.167 0.000 2.339 100 D HA 0.103 4.743 4.640 0.000 0.000 0.245 100 D C 1.000 177.484 176.300 0.306 0.000 1.115 100 D CA -0.240 53.892 54.000 0.220 0.000 0.917 100 D CB 0.391 41.305 40.800 0.190 0.000 1.192 100 D HN 0.546 nan 8.370 nan 0.000 0.428 101 H N -0.219 118.992 119.070 0.235 0.000 2.566 101 H HA -0.115 4.441 4.556 -0.000 0.000 0.285 101 H C 1.396 176.886 175.328 0.269 0.000 1.041 101 H CA 0.582 56.761 56.048 0.219 0.000 1.207 101 H CB 0.393 30.285 29.762 0.217 0.000 1.353 101 H HN 0.513 nan 8.280 nan 0.000 0.604 102 S N -0.477 115.463 115.700 0.400 0.000 2.481 102 S HA -0.099 4.371 4.470 0.000 0.000 0.231 102 S C 1.852 176.604 174.600 0.252 0.000 0.996 102 S CA 0.325 58.709 58.200 0.307 0.000 0.942 102 S CB -0.013 63.368 63.200 0.302 0.000 0.768 102 S HN 0.311 nan 8.310 nan 0.000 0.520 103 M N 1.575 121.328 119.600 0.254 0.000 2.630 103 M HA 0.259 4.740 4.480 0.000 0.000 0.254 103 M C 2.239 178.677 176.300 0.230 0.000 1.092 103 M CA 0.655 56.057 55.300 0.171 0.000 1.087 103 M CB -1.786 30.906 32.600 0.153 0.000 1.453 103 M HN 0.563 nan 8.290 nan 0.000 0.509 104 A N 0.353 123.360 122.820 0.311 0.000 2.121 104 A HA -0.059 4.261 4.320 0.000 0.000 0.218 104 A C 2.225 179.977 177.584 0.279 0.000 1.154 104 A CA 0.821 53.057 52.037 0.333 0.000 0.679 104 A CB -0.665 18.584 19.000 0.415 0.000 0.795 104 A HN 0.451 nan 8.150 nan 0.000 0.458 105 I N -0.512 120.207 120.570 0.249 0.000 2.163 105 I HA -0.190 3.980 4.170 0.000 0.000 0.240 105 I C 2.735 179.019 176.117 0.279 0.000 1.081 105 I CA 1.287 62.719 61.300 0.221 0.000 1.353 105 I CB -0.666 37.438 38.000 0.173 0.000 1.054 105 I HN 0.385 nan 8.210 nan 0.000 0.407 106 G N -0.400 108.584 108.800 0.306 0.000 2.404 106 G HA2 -0.278 3.682 3.960 0.000 0.000 0.215 106 G HA3 -0.278 3.682 3.960 0.000 0.000 0.215 106 G C 1.760 176.803 174.900 0.239 0.000 1.174 106 G CA 0.965 46.260 45.100 0.325 0.000 0.780 106 G HN 0.376 nan 8.290 nan 0.000 0.537 107 S N 0.426 116.257 115.700 0.219 0.000 2.359 107 S HA -0.143 4.327 4.470 0.000 0.000 0.222 107 S C 2.420 177.146 174.600 0.211 0.000 1.038 107 S CA 1.563 59.906 58.200 0.238 0.000 1.051 107 S CB -0.337 63.043 63.200 0.300 0.000 0.944 107 S HN 0.351 nan 8.310 nan 0.000 0.433 108 I N 0.786 121.403 120.570 0.079 0.000 2.353 108 I HA -0.095 4.075 4.170 0.000 0.000 0.248 108 I C 2.643 178.803 176.117 0.072 0.000 1.119 108 I CA 0.898 62.131 61.300 -0.113 0.000 1.417 108 I CB -0.505 37.387 38.000 -0.180 0.000 1.078 108 I HN 0.286 nan 8.210 nan 0.000 0.421 109 S N 1.028 116.822 115.700 0.157 0.000 2.353 109 S HA -0.155 4.315 4.470 0.000 0.000 0.222 109 S C 2.187 176.911 174.600 0.207 0.000 1.035 109 S CA 1.613 59.935 58.200 0.203 0.000 1.025 109 S CB -0.880 62.529 63.200 0.348 0.000 0.902 109 S HN 0.628 nan 8.310 nan 0.000 0.440 110 G N 0.522 109.450 108.800 0.214 0.000 2.476 110 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 110 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 110 G C 1.151 176.175 174.900 0.207 0.000 1.164 110 G CA 1.370 46.572 45.100 0.169 0.000 0.768 110 G HN 0.681 nan 8.290 nan 0.000 0.560 111 H N 0.637 119.780 119.070 0.121 0.000 2.290 111 H HA -0.042 4.514 4.556 0.000 0.000 0.298 111 H C 2.850 178.262 175.328 0.141 0.000 1.087 111 H CA 1.061 57.203 56.048 0.157 0.000 1.291 111 H CB 0.020 29.906 29.762 0.207 0.000 1.369 111 H HN 0.354 nan 8.280 nan 0.000 0.492 112 A N 1.004 123.925 122.820 0.170 0.000 2.024 112 A HA -0.183 4.137 4.320 0.000 0.000 0.220 112 A C 2.374 180.010 177.584 0.086 0.000 1.164 112 A CA 1.365 53.443 52.037 0.069 0.000 0.643 112 A CB -0.449 18.572 19.000 0.035 0.000 0.806 112 A HN 0.474 nan 8.150 nan 0.000 0.451 113 R N -0.853 119.709 120.500 0.104 0.000 2.081 113 R HA -0.095 4.245 4.340 0.000 0.000 0.235 113 R C 1.940 178.255 176.300 0.025 0.000 1.131 113 R CA 1.646 57.787 56.100 0.068 0.000 0.960 113 R CB -0.420 29.925 30.300 0.075 0.000 0.856 113 R HN 0.423 nan 8.270 nan 0.000 0.436 114 V N -0.636 119.289 119.914 0.017 0.000 2.535 114 V HA -0.113 4.007 4.120 0.000 0.000 0.246 114 V C 0.209 176.130 176.094 -0.288 0.000 1.045 114 V CA 1.292 63.506 62.300 -0.143 0.000 1.058 114 V CB -0.326 31.390 31.823 -0.178 0.000 0.689 114 V HN 0.325 nan 8.190 nan 0.000 0.461 115 H N 0.527 119.664 119.070 0.111 0.000 2.541 115 H HA 0.260 4.816 4.556 0.000 0.000 0.246 115 H C -1.822 173.501 175.328 -0.008 0.000 1.341 115 H CA -1.575 54.507 56.048 0.056 0.000 1.469 115 H CB 1.160 30.971 29.762 0.081 0.000 1.472 115 H HN 0.135 nan 8.280 nan 0.000 0.503 116 P HA -0.151 nan 4.420 nan 0.000 0.222 116 P C 0.525 177.841 177.300 0.026 0.000 1.147 116 P CA 1.078 64.202 63.100 0.040 0.000 0.790 116 P CB 0.508 32.227 31.700 0.030 0.000 0.780 117 D N -0.120 120.305 120.400 0.041 0.000 2.395 117 D HA 0.057 4.697 4.640 0.000 0.000 0.226 117 D C 0.849 177.149 176.300 -0.001 0.000 1.146 117 D CA -0.456 53.555 54.000 0.018 0.000 0.830 117 D CB -0.819 39.996 40.800 0.024 0.000 0.958 117 D HN 0.155 nan 8.370 nan 0.000 0.501 118 L N 0.319 121.529 121.223 -0.023 0.000 2.466 118 L HA 0.448 4.788 4.340 0.000 0.000 0.257 118 L C 0.140 176.989 176.870 -0.034 0.000 1.189 118 L CA -1.193 53.607 54.840 -0.067 0.000 0.813 118 L CB 0.842 42.768 42.059 -0.222 0.000 1.118 118 L HN 0.178 nan 8.230 nan 0.000 0.471 119 C N 0.327 119.628 119.300 0.002 0.000 2.667 119 C HA 0.918 5.378 4.460 0.000 0.000 0.323 119 C C -0.126 174.923 174.990 0.099 0.000 1.214 119 C CA -0.883 58.161 59.018 0.044 0.000 1.721 119 C CB 1.066 28.843 27.740 0.062 0.000 2.275 119 C HN 0.783 nan 8.230 nan 0.000 0.491 120 V N 2.846 122.830 119.914 0.116 0.000 2.409 120 V HA 0.444 4.564 4.120 0.000 0.000 0.291 120 V C -0.114 176.088 176.094 0.179 0.000 1.020 120 V CA -0.240 62.172 62.300 0.186 0.000 0.848 120 V CB 1.360 33.300 31.823 0.195 0.000 0.990 120 V HN 0.823 nan 8.190 nan 0.000 0.430 121 I N 4.682 125.371 120.570 0.198 0.000 2.312 121 I HA 0.289 4.459 4.170 0.000 0.000 0.290 121 I C -0.661 175.573 176.117 0.196 0.000 1.008 121 I CA -0.221 61.172 61.300 0.155 0.000 1.226 121 I CB 1.092 39.157 38.000 0.109 0.000 1.371 121 I HN 0.645 nan 8.210 nan 0.000 0.468 122 W N 8.237 129.508 121.300 -0.048 0.000 2.322 122 W HA 0.408 5.068 4.660 -0.000 0.000 0.321 122 W C -1.277 175.265 176.519 0.038 0.000 0.991 122 W CA -0.566 56.778 57.345 -0.002 0.000 1.448 122 W CB 1.447 30.824 29.460 -0.138 0.000 1.239 122 W HN 0.096 nan 8.180 nan 0.000 0.399 123 V N 6.910 126.767 119.914 -0.095 0.000 2.372 123 V HA 0.154 4.274 4.120 0.000 0.000 0.261 123 V C 0.168 176.153 176.094 -0.180 0.000 1.055 123 V CA 0.514 62.637 62.300 -0.294 0.000 0.930 123 V CB 0.629 31.820 31.823 -1.053 0.000 1.031 123 V HN 0.431 nan 8.190 nan 0.000 0.479 124 D N 3.249 123.733 120.400 0.140 0.000 2.677 124 D HA 0.641 5.281 4.640 0.000 0.000 0.298 124 D C 0.328 176.704 176.300 0.127 0.000 1.250 124 D CA 0.032 54.169 54.000 0.229 0.000 0.888 124 D CB 2.722 43.894 40.800 0.620 0.000 1.397 124 D HN 0.324 nan 8.370 nan 0.000 0.461 125 A N -0.103 122.733 122.820 0.027 0.000 2.229 125 A HA 0.231 4.552 4.320 0.000 0.000 0.211 125 A C -0.054 177.290 177.584 -0.399 0.000 1.193 125 A CA 0.508 52.412 52.037 -0.222 0.000 0.879 125 A CB -0.097 18.683 19.000 -0.367 0.000 0.911 125 A HN 0.501 nan 8.150 nan 0.000 0.492 126 H N -1.557 117.573 119.070 0.101 0.000 2.622 126 H HA 0.410 4.967 4.556 0.000 0.000 0.363 126 H C 1.196 176.514 175.328 -0.016 0.000 1.151 126 H CA 0.130 56.193 56.048 0.025 0.000 1.184 126 H CB 1.528 31.313 29.762 0.037 0.000 1.643 126 H HN 0.117 nan 8.280 nan 0.000 0.531 127 T N -2.345 112.128 114.554 -0.135 0.000 3.043 127 T HA -0.058 4.293 4.350 0.000 0.000 0.263 127 T C 0.151 174.713 174.700 -0.229 0.000 1.094 127 T CA 0.394 62.186 62.100 -0.513 0.000 1.127 127 T CB -0.245 68.204 68.868 -0.698 0.000 0.905 127 T HN 0.710 nan 8.240 nan 0.000 0.490 128 D N 0.411 120.767 120.400 -0.074 0.000 2.701 128 D HA -0.157 4.483 4.640 0.000 0.000 0.235 128 D C 0.034 176.249 176.300 -0.142 0.000 1.155 128 D CA 0.431 54.391 54.000 -0.067 0.000 0.649 128 D CB -1.733 39.087 40.800 0.034 0.000 1.050 128 D HN 0.602 nan 8.370 nan 0.000 0.425 129 I N -0.845 119.635 120.570 -0.149 0.000 3.707 129 I HA 0.021 4.191 4.170 0.000 0.000 0.330 129 I C 0.076 176.101 176.117 -0.154 0.000 1.572 129 I CA -0.320 60.882 61.300 -0.164 0.000 1.104 129 I CB 0.125 38.021 38.000 -0.173 0.000 1.240 129 I HN -0.124 nan 8.210 nan 0.000 0.475 130 N N 1.973 120.610 118.700 -0.106 0.000 2.518 130 N HA 0.125 4.865 4.740 0.000 0.000 0.266 130 N C 0.076 175.497 175.510 -0.149 0.000 1.196 130 N CA 0.391 53.384 53.050 -0.096 0.000 0.947 130 N CB 1.172 39.638 38.487 -0.035 0.000 1.098 130 N HN 0.265 nan 8.380 nan 0.000 0.450 131 T N -0.980 113.447 114.554 -0.211 0.000 2.934 131 T HA 0.354 4.704 4.350 0.000 0.000 0.283 131 T C -1.870 172.772 174.700 -0.097 0.000 1.005 131 T CA -1.844 60.040 62.100 -0.359 0.000 1.041 131 T CB 1.855 70.421 68.868 -0.502 0.000 1.042 131 T HN 0.133 nan 8.240 nan 0.000 0.505 132 P HA -0.062 nan 4.420 nan 0.000 0.219 132 P C 1.303 178.668 177.300 0.108 0.000 1.144 132 P CA 1.002 64.202 63.100 0.168 0.000 0.806 132 P CB -0.047 31.840 31.700 0.311 0.000 0.771 133 L N -1.865 119.396 121.223 0.065 0.000 2.249 133 L HA -0.018 4.322 4.340 0.000 0.000 0.207 133 L C 2.308 179.174 176.870 -0.007 0.000 1.090 133 L CA 1.836 56.692 54.840 0.028 0.000 0.802 133 L CB -1.267 40.807 42.059 0.024 0.000 0.947 133 L HN 0.117 nan 8.230 nan 0.000 0.453 134 T N -4.102 110.436 114.554 -0.027 0.000 3.051 134 T HA 0.001 4.351 4.350 0.000 0.000 0.255 134 T C 0.988 175.679 174.700 -0.015 0.000 1.085 134 T CA 0.079 62.159 62.100 -0.033 0.000 1.109 134 T CB -0.690 68.147 68.868 -0.052 0.000 0.921 134 T HN 0.225 nan 8.240 nan 0.000 0.488 135 T N 1.863 116.418 114.554 0.003 0.000 2.934 135 T HA 0.199 4.549 4.350 0.000 0.000 0.306 135 T C 1.046 175.758 174.700 0.020 0.000 1.042 135 T CA -0.157 61.957 62.100 0.022 0.000 1.145 135 T CB 1.045 69.946 68.868 0.055 0.000 0.982 135 T HN 0.184 nan 8.240 nan 0.000 0.544 136 S N 1.386 117.099 115.700 0.021 0.000 2.439 136 S HA 0.107 4.577 4.470 0.000 0.000 0.224 136 S C 1.223 175.839 174.600 0.026 0.000 1.029 136 S CA 0.086 58.296 58.200 0.016 0.000 0.946 136 S CB 0.057 63.265 63.200 0.014 0.000 0.797 136 S HN 0.955 nan 8.310 nan 0.000 0.504 137 S N 0.226 115.951 115.700 0.041 0.000 2.578 137 S HA 0.666 5.136 4.470 0.000 0.000 0.301 137 S C 0.666 175.306 174.600 0.066 0.000 1.091 137 S CA -0.495 57.734 58.200 0.049 0.000 1.032 137 S CB 1.616 64.850 63.200 0.057 0.000 1.064 137 S HN 0.188 nan 8.310 nan 0.000 0.508 138 G N 1.085 109.926 108.800 0.068 0.000 3.210 138 G HA2 0.093 4.053 3.960 0.000 0.000 0.220 138 G HA3 0.093 4.053 3.960 0.000 0.000 0.220 138 G C -0.002 174.967 174.900 0.114 0.000 1.200 138 G CA -0.566 44.591 45.100 0.095 0.000 0.834 138 G HN 0.673 nan 8.290 nan 0.000 0.524 139 N N 0.768 119.534 118.700 0.111 0.000 2.452 139 N HA 0.092 4.832 4.740 0.000 0.000 0.266 139 N C 1.196 176.839 175.510 0.222 0.000 1.209 139 N CA -0.070 53.058 53.050 0.129 0.000 0.929 139 N CB 1.847 40.394 38.487 0.099 0.000 1.063 139 N HN 0.044 nan 8.380 nan 0.000 0.472 140 L N 1.692 123.038 121.223 0.206 0.000 2.313 140 L HA -0.093 4.247 4.340 0.000 0.000 0.214 140 L C 1.991 179.029 176.870 0.281 0.000 1.119 140 L CA 0.661 55.632 54.840 0.218 0.000 0.809 140 L CB -0.401 41.761 42.059 0.173 0.000 0.933 140 L HN 0.729 nan 8.230 nan 0.000 0.449 141 H N -2.049 117.097 119.070 0.127 0.000 2.543 141 H HA -0.023 4.533 4.556 0.000 0.000 0.286 141 H C 1.660 177.073 175.328 0.141 0.000 1.037 141 H CA 0.615 56.757 56.048 0.158 0.000 1.250 141 H CB -0.068 29.787 29.762 0.155 0.000 1.373 141 H HN 0.223 nan 8.280 nan 0.000 0.580 142 G N -0.082 108.781 108.800 0.105 0.000 3.502 142 G HA2 0.084 4.045 3.960 0.000 0.000 0.267 142 G HA3 0.084 4.045 3.960 0.000 0.000 0.267 142 G C 0.626 175.542 174.900 0.027 0.000 1.090 142 G CA -0.301 44.757 45.100 -0.070 0.000 0.795 142 G HN 0.491 nan 8.290 nan 0.000 0.535 143 Q N -0.596 119.269 119.800 0.108 0.000 2.140 143 Q HA 0.096 4.436 4.340 0.000 0.000 0.227 143 Q C -1.415 174.714 176.000 0.214 0.000 0.798 143 Q CA -0.864 55.026 55.803 0.145 0.000 0.987 143 Q CB 0.976 29.881 28.738 0.279 0.000 1.161 143 Q HN 0.189 nan 8.270 nan 0.000 0.480 144 P HA -0.257 nan 4.420 nan 0.000 0.214 144 P C 1.437 178.810 177.300 0.122 0.000 1.172 144 P CA 1.471 64.671 63.100 0.166 0.000 0.925 144 P CB 0.046 31.878 31.700 0.221 0.000 0.793 145 V N -0.430 119.419 119.914 -0.109 0.000 2.568 145 V HA -0.278 3.842 4.120 0.000 0.000 0.253 145 V C 2.436 178.465 176.094 -0.109 0.000 1.072 145 V CA 2.074 64.250 62.300 -0.206 0.000 1.084 145 V CB -1.898 29.667 31.823 -0.430 0.000 0.676 145 V HN 0.143 nan 8.190 nan 0.000 0.469 146 A N -0.333 122.432 122.820 -0.092 0.000 1.933 146 A HA -0.144 4.176 4.320 0.000 0.000 0.218 146 A C 1.919 179.369 177.584 -0.223 0.000 1.175 146 A CA 1.637 53.513 52.037 -0.269 0.000 0.628 146 A CB -0.640 18.095 19.000 -0.442 0.000 0.814 146 A HN 0.502 nan 8.150 nan 0.000 0.444 147 F N -0.434 119.479 119.950 -0.061 0.000 2.661 147 F HA 0.124 4.651 4.527 -0.000 0.000 0.298 147 F C 1.751 177.544 175.800 -0.013 0.000 1.137 147 F CA 0.635 58.651 58.000 0.026 0.000 1.454 147 F CB -0.107 38.868 39.000 -0.042 0.000 1.103 147 F HN 0.098 nan 8.300 nan 0.000 0.577 148 L N -1.173 120.122 121.223 0.120 0.000 2.357 148 L HA 0.127 4.467 4.340 0.000 0.000 0.211 148 L C 0.734 177.606 176.870 0.003 0.000 1.075 148 L CA 0.049 54.922 54.840 0.055 0.000 0.830 148 L CB -0.138 41.947 42.059 0.045 0.000 0.996 148 L HN -0.114 nan 8.230 nan 0.000 0.467 149 L N 1.189 122.390 121.223 -0.037 0.000 2.455 149 L HA -0.022 4.318 4.340 0.000 0.000 0.272 149 L C 1.311 178.160 176.870 -0.035 0.000 1.174 149 L CA 0.217 55.025 54.840 -0.054 0.000 0.869 149 L CB 0.844 42.847 42.059 -0.094 0.000 1.130 149 L HN 0.155 nan 8.230 nan 0.000 0.474 150 K N 1.964 122.348 120.400 -0.026 0.000 2.057 150 K HA -0.163 4.157 4.320 0.000 0.000 0.206 150 K C 1.463 178.049 176.600 -0.023 0.000 1.050 150 K CA 1.303 57.581 56.287 -0.016 0.000 0.935 150 K CB 0.117 32.609 32.500 -0.013 0.000 0.715 150 K HN 0.514 nan 8.250 nan 0.000 0.439 151 E N 0.430 120.607 120.200 -0.038 0.000 2.401 151 E HA -0.126 4.224 4.350 0.000 0.000 0.199 151 E C 0.767 177.333 176.600 -0.056 0.000 1.023 151 E CA 0.636 57.008 56.400 -0.045 0.000 0.859 151 E CB 0.106 29.772 29.700 -0.057 0.000 0.780 151 E HN 0.039 nan 8.360 nan 0.000 0.523 152 L N 0.037 121.219 121.223 -0.069 0.000 2.667 152 L HA 0.168 4.508 4.340 0.000 0.000 0.232 152 L C 0.186 177.064 176.870 0.013 0.000 1.138 152 L CA -0.029 54.749 54.840 -0.103 0.000 0.921 152 L CB -0.059 41.858 42.059 -0.238 0.000 1.180 152 L HN -0.186 nan 8.230 nan 0.000 0.487 153 K N 0.250 120.673 120.400 0.039 0.000 2.416 153 K HA 0.402 4.722 4.320 0.000 0.000 0.283 153 K C 1.316 177.957 176.600 0.069 0.000 1.037 153 K CA 0.981 57.310 56.287 0.071 0.000 0.995 153 K CB 0.083 32.595 32.500 0.021 0.000 0.938 153 K HN 0.227 nan 8.250 nan 0.000 0.475 154 G N 3.954 112.801 108.800 0.078 0.000 2.162 154 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 154 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 154 G C 0.525 175.485 174.900 0.100 0.000 0.976 154 G CA 0.445 45.572 45.100 0.044 0.000 0.655 154 G HN 0.608 nan 8.290 nan 0.000 0.533 155 K N -0.273 120.246 120.400 0.199 0.000 2.404 155 K HA 0.335 4.655 4.320 0.000 0.000 0.194 155 K C 0.600 177.343 176.600 0.238 0.000 1.023 155 K CA 0.638 57.007 56.287 0.136 0.000 1.094 155 K CB -0.210 32.296 32.500 0.011 0.000 0.841 155 K HN 0.867 nan 8.250 nan 0.000 0.523 156 F N -0.469 119.424 119.950 -0.095 0.000 2.665 156 F HA 0.462 4.989 4.527 0.000 0.000 0.308 156 F C -2.868 172.896 175.800 -0.059 0.000 1.112 156 F CA -2.534 55.415 58.000 -0.085 0.000 0.972 156 F CB 0.977 39.887 39.000 -0.149 0.000 1.295 156 F HN -0.259 nan 8.300 nan 0.000 0.440 157 P HA 0.009 nan 4.420 nan 0.000 0.266 157 P C -0.712 176.435 177.300 -0.255 0.000 1.195 157 P CA 0.062 63.145 63.100 -0.029 0.000 0.768 157 P CB 0.791 32.617 31.700 0.210 0.000 0.838 158 D N 1.080 121.326 120.400 -0.257 0.000 2.488 158 D HA 0.087 4.727 4.640 0.000 0.000 0.238 158 D C 0.196 176.208 176.300 -0.480 0.000 1.138 158 D CA 0.268 54.061 54.000 -0.345 0.000 0.873 158 D CB 0.745 41.423 40.800 -0.203 0.000 1.183 158 D HN 0.052 nan 8.370 nan 0.000 0.458 159 V N 3.744 123.387 119.914 -0.452 0.000 2.547 159 V HA 0.245 4.365 4.120 0.000 0.000 0.299 159 V C -2.126 173.848 176.094 -0.200 0.000 1.040 159 V CA -1.858 60.092 62.300 -0.583 0.000 0.913 159 V CB 1.583 33.268 31.823 -0.230 0.000 0.992 159 V HN 0.371 nan 8.190 nan 0.000 0.449 160 P HA 0.256 nan 4.420 nan 0.000 0.260 160 P C 0.848 178.190 177.300 0.070 0.000 1.207 160 P CA 1.277 64.350 63.100 -0.045 0.000 0.780 160 P CB 0.348 32.039 31.700 -0.016 0.000 0.789 161 G N 2.038 110.856 108.800 0.030 0.000 2.179 161 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 161 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 161 G C 0.396 175.173 174.900 -0.204 0.000 0.990 161 G CA -0.464 44.593 45.100 -0.072 0.000 0.646 161 G HN 0.438 nan 8.290 nan 0.000 0.517 162 F N 1.928 121.855 119.950 -0.039 0.000 2.661 162 F HA 0.247 4.774 4.527 0.000 0.000 0.306 162 F C 2.210 177.801 175.800 -0.348 0.000 1.094 162 F CA 0.754 58.597 58.000 -0.262 0.000 1.254 162 F CB 0.663 39.575 39.000 -0.147 0.000 1.040 162 F HN 0.176 nan 8.300 nan 0.000 0.562 163 S N 0.596 116.288 115.700 -0.013 0.000 2.400 163 S HA -0.227 4.243 4.470 0.000 0.000 0.232 163 S C 1.874 176.469 174.600 -0.009 0.000 1.025 163 S CA 1.182 59.375 58.200 -0.012 0.000 0.993 163 S CB -0.915 62.308 63.200 0.038 0.000 0.808 163 S HN 0.723 nan 8.310 nan 0.000 0.478 164 W N 2.346 123.660 121.300 0.023 0.000 2.465 164 W HA 0.219 4.879 4.660 0.000 0.000 0.268 164 W C -0.140 176.409 176.519 0.049 0.000 1.242 164 W CA -0.250 57.106 57.345 0.017 0.000 1.248 164 W CB -1.114 28.337 29.460 -0.015 0.000 1.118 164 W HN -0.027 nan 8.180 nan 0.000 0.587 165 V N 3.231 122.672 119.914 -0.787 0.000 2.655 165 V HA 0.095 4.215 4.120 0.000 0.000 0.300 165 V C 0.330 176.309 176.094 -0.190 0.000 1.044 165 V CA 0.796 62.690 62.300 -0.678 0.000 1.095 165 V CB 0.874 32.295 31.823 -0.670 0.000 0.952 165 V HN 0.003 nan 8.190 nan 0.000 0.485 166 T N 6.495 121.002 114.554 -0.078 0.000 2.864 166 T HA 0.346 4.696 4.350 0.000 0.000 0.299 166 T C -2.612 172.090 174.700 0.005 0.000 1.011 166 T CA -1.129 60.966 62.100 -0.008 0.000 0.975 166 T CB 1.522 70.414 68.868 0.039 0.000 0.962 166 T HN 0.435 nan 8.240 nan 0.000 0.448 167 P HA 0.051 nan 4.420 nan 0.000 0.257 167 P C 0.775 178.083 177.300 0.013 0.000 1.189 167 P CA -0.146 62.962 63.100 0.012 0.000 0.780 167 P CB -0.127 31.578 31.700 0.009 0.000 0.772 168 C N 3.821 123.131 119.300 0.018 0.000 2.611 168 C HA 0.295 4.755 4.460 0.000 0.000 0.282 168 C C 1.069 176.061 174.990 0.003 0.000 1.321 168 C CA -0.306 58.722 59.018 0.016 0.000 1.747 168 C CB -0.776 26.981 27.740 0.029 0.000 2.124 168 C HN 0.471 nan 8.230 nan 0.000 0.531 169 I N 1.548 122.115 120.570 -0.005 0.000 2.740 169 I HA 0.678 4.848 4.170 0.000 0.000 0.303 169 I C -0.220 175.885 176.117 -0.020 0.000 1.044 169 I CA -0.532 60.760 61.300 -0.014 0.000 1.064 169 I CB 1.542 39.532 38.000 -0.017 0.000 1.249 169 I HN 0.269 nan 8.210 nan 0.000 0.433 170 S N 3.494 119.183 115.700 -0.019 0.000 2.758 170 S HA 0.713 5.183 4.470 0.000 0.000 0.292 170 S C 1.192 175.781 174.600 -0.019 0.000 1.131 170 S CA -0.150 58.037 58.200 -0.022 0.000 0.997 170 S CB 1.360 64.549 63.200 -0.018 0.000 1.111 170 S HN 1.074 nan 8.310 nan 0.000 0.552 171 A N 0.517 123.327 122.820 -0.018 0.000 2.076 171 A HA -0.036 4.284 4.320 0.000 0.000 0.220 171 A C 1.826 179.441 177.584 0.052 0.000 1.160 171 A CA 1.089 53.124 52.037 -0.002 0.000 0.653 171 A CB -0.607 18.386 19.000 -0.013 0.000 0.801 171 A HN 0.636 nan 8.150 nan 0.000 0.455 172 K N 0.352 120.776 120.400 0.039 0.000 2.459 172 K HA 0.012 4.332 4.320 0.000 0.000 0.193 172 K C 0.042 176.652 176.600 0.016 0.000 1.030 172 K CA 0.593 56.908 56.287 0.046 0.000 1.026 172 K CB -0.017 32.463 32.500 -0.034 0.000 0.809 172 K HN 0.500 nan 8.250 nan 0.000 0.504 173 D N 0.095 120.510 120.400 0.025 0.000 2.363 173 D HA 0.108 4.749 4.640 0.000 0.000 0.214 173 D C 0.271 176.609 176.300 0.063 0.000 1.093 173 D CA -0.001 54.013 54.000 0.023 0.000 0.837 173 D CB 0.863 41.662 40.800 -0.002 0.000 0.948 173 D HN 0.146 nan 8.370 nan 0.000 0.507 174 I N 0.429 121.048 120.570 0.082 0.000 2.689 174 I HA 0.355 4.525 4.170 0.000 0.000 0.299 174 I C -1.572 174.586 176.117 0.069 0.000 1.059 174 I CA -0.835 60.477 61.300 0.020 0.000 1.055 174 I CB 2.435 40.347 38.000 -0.147 0.000 1.243 174 I HN -0.404 nan 8.210 nan 0.000 0.425 175 V N 6.668 126.599 119.914 0.029 0.000 2.612 175 V HA 0.360 4.481 4.120 0.000 0.000 0.301 175 V C -1.287 174.867 176.094 0.101 0.000 1.059 175 V CA -0.521 61.844 62.300 0.109 0.000 0.886 175 V CB 1.657 33.605 31.823 0.208 0.000 1.007 175 V HN 0.522 nan 8.190 nan 0.000 0.426 176 Y N 4.783 125.215 120.300 0.220 0.000 2.310 176 Y HA 0.708 5.258 4.550 0.000 0.000 0.326 176 Y C 0.292 176.347 175.900 0.258 0.000 1.151 176 Y CA -0.606 57.633 58.100 0.233 0.000 1.195 176 Y CB 1.484 40.045 38.460 0.169 0.000 1.210 176 Y HN 0.432 nan 8.280 nan 0.000 0.483 177 I N 1.627 122.416 120.570 0.366 0.000 2.512 177 I HA 0.473 4.643 4.170 0.000 0.000 0.287 177 I C 0.430 176.629 176.117 0.136 0.000 1.069 177 I CA -0.478 60.948 61.300 0.210 0.000 1.056 177 I CB 2.074 40.097 38.000 0.038 0.000 1.229 177 I HN 0.808 nan 8.210 nan 0.000 0.429 178 G N 5.093 113.969 108.800 0.126 0.000 2.211 178 G HA2 -0.164 3.796 3.960 0.000 0.000 0.201 178 G HA3 -0.164 3.796 3.960 0.000 0.000 0.201 178 G C 0.153 175.087 174.900 0.057 0.000 0.997 178 G CA -0.729 44.415 45.100 0.073 0.000 0.652 178 G HN 0.454 nan 8.290 nan 0.000 0.500 179 L N 0.718 121.988 121.223 0.077 0.000 2.559 179 L HA 0.294 4.634 4.340 0.000 0.000 0.282 179 L C 1.708 178.574 176.870 -0.007 0.000 1.232 179 L CA 1.467 56.312 54.840 0.007 0.000 0.885 179 L CB 0.299 42.360 42.059 0.003 0.000 1.131 179 L HN 0.620 nan 8.230 nan 0.000 0.498 180 R N 0.360 120.821 120.500 -0.065 0.000 2.361 180 R HA 0.116 4.457 4.340 0.000 0.000 0.233 180 R C -0.773 175.485 176.300 -0.070 0.000 0.668 180 R CA -0.343 55.727 56.100 -0.050 0.000 0.890 180 R CB 0.167 30.447 30.300 -0.033 0.000 1.565 180 R HN 0.538 nan 8.270 nan 0.000 0.480 181 D N 1.389 121.726 120.400 -0.104 0.000 2.586 181 D HA 0.250 4.890 4.640 0.000 0.000 0.254 181 D C -1.384 174.920 176.300 0.006 0.000 1.248 181 D CA -0.231 53.742 54.000 -0.044 0.000 0.843 181 D CB 1.639 42.413 40.800 -0.043 0.000 1.332 181 D HN 0.070 nan 8.370 nan 0.000 0.523 182 V N 2.324 122.223 119.914 -0.025 0.000 2.417 182 V HA 0.393 4.513 4.120 0.000 0.000 0.291 182 V C 0.237 176.321 176.094 -0.017 0.000 1.024 182 V CA -0.977 61.304 62.300 -0.032 0.000 0.861 182 V CB 1.818 33.596 31.823 -0.075 0.000 0.985 182 V HN 0.276 nan 8.190 nan 0.000 0.436 183 D N 5.679 126.077 120.400 -0.005 0.000 2.382 183 D HA 0.173 4.813 4.640 0.000 0.000 0.240 183 D C -1.468 174.838 176.300 0.010 0.000 1.146 183 D CA -1.518 52.481 54.000 -0.002 0.000 0.897 183 D CB 1.242 42.040 40.800 -0.002 0.000 1.197 183 D HN 0.237 nan 8.370 nan 0.000 0.432 184 P HA -0.168 nan 4.420 nan 0.000 0.215 184 P C 1.415 178.758 177.300 0.070 0.000 1.163 184 P CA 1.749 64.867 63.100 0.029 0.000 0.894 184 P CB 0.148 31.846 31.700 -0.003 0.000 0.791 185 G N -0.056 108.759 108.800 0.026 0.000 2.480 185 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 185 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 185 G C 1.448 176.380 174.900 0.053 0.000 1.200 185 G CA 0.983 46.102 45.100 0.031 0.000 0.782 185 G HN 0.288 nan 8.290 nan 0.000 0.554 186 E N -0.557 119.641 120.200 -0.004 0.000 2.097 186 E HA -0.217 4.133 4.350 0.000 0.000 0.196 186 E C 2.208 178.761 176.600 -0.078 0.000 1.000 186 E CA 1.020 57.382 56.400 -0.064 0.000 0.804 186 E CB -0.345 29.298 29.700 -0.096 0.000 0.740 186 E HN 0.597 nan 8.360 nan 0.000 0.454 187 H N -0.341 118.663 119.070 -0.109 0.000 2.387 187 H HA -0.181 4.376 4.556 0.000 0.000 0.299 187 H C 2.020 177.290 175.328 -0.095 0.000 1.090 187 H CA 1.567 57.530 56.048 -0.142 0.000 1.332 187 H CB -0.032 29.669 29.762 -0.101 0.000 1.386 187 H HN 0.242 nan 8.280 nan 0.000 0.516 188 Y N 1.320 121.550 120.300 -0.116 0.000 2.114 188 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 188 Y C 2.624 178.409 175.900 -0.192 0.000 1.143 188 Y CA 1.752 59.769 58.100 -0.138 0.000 1.135 188 Y CB -0.668 37.750 38.460 -0.069 0.000 0.980 188 Y HN 0.105 nan 8.280 nan 0.000 0.499 189 I N 0.770 121.231 120.570 -0.181 0.000 2.118 189 I HA -0.358 3.812 4.170 0.000 0.000 0.241 189 I C 2.551 178.473 176.117 -0.324 0.000 1.070 189 I CA 2.282 63.425 61.300 -0.260 0.000 1.327 189 I CB -0.747 37.163 38.000 -0.150 0.000 1.034 189 I HN 0.431 nan 8.210 nan 0.000 0.405 190 I N -1.134 119.238 120.570 -0.331 0.000 2.286 190 I HA -0.214 3.956 4.170 0.000 0.000 0.248 190 I C 2.394 178.294 176.117 -0.363 0.000 1.115 190 I CA 1.423 62.522 61.300 -0.335 0.000 1.392 190 I CB -0.508 37.231 38.000 -0.435 0.000 1.065 190 I HN 0.083 nan 8.210 nan 0.000 0.418 191 K N 1.330 121.443 120.400 -0.478 0.000 2.025 191 K HA -0.040 4.280 4.320 0.000 0.000 0.207 191 K C 2.200 178.602 176.600 -0.331 0.000 1.049 191 K CA 1.901 57.948 56.287 -0.399 0.000 0.933 191 K CB -0.922 31.297 32.500 -0.468 0.000 0.714 191 K HN 0.379 nan 8.250 nan 0.000 0.438 192 T N 1.931 116.207 114.554 -0.463 0.000 2.746 192 T HA -0.097 4.253 4.350 0.000 0.000 0.267 192 T C 1.618 176.162 174.700 -0.259 0.000 1.039 192 T CA 0.979 62.821 62.100 -0.430 0.000 1.142 192 T CB -0.078 68.374 68.868 -0.694 0.000 0.866 192 T HN -0.040 nan 8.240 nan 0.000 0.444 193 L N 0.396 121.479 121.223 -0.233 0.000 2.599 193 L HA 0.338 4.678 4.340 0.000 0.000 0.230 193 L C 1.810 178.625 176.870 -0.091 0.000 1.141 193 L CA 0.596 55.350 54.840 -0.144 0.000 0.877 193 L CB -0.877 41.102 42.059 -0.133 0.000 1.009 193 L HN 0.466 nan 8.230 nan 0.000 0.447 194 G N 0.091 108.833 108.800 -0.097 0.000 2.198 194 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 194 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 194 G C 0.470 175.375 174.900 0.009 0.000 1.025 194 G CA 0.150 45.227 45.100 -0.039 0.000 0.769 194 G HN 0.326 nan 8.290 nan 0.000 0.507 195 I N -0.011 120.556 120.570 -0.004 0.000 2.618 195 I HA 0.169 4.339 4.170 0.000 0.000 0.284 195 I C 0.915 177.100 176.117 0.112 0.000 1.146 195 I CA -0.233 61.101 61.300 0.056 0.000 1.425 195 I CB 0.761 38.791 38.000 0.050 0.000 1.383 195 I HN 0.057 nan 8.210 nan 0.000 0.562 196 K N 7.166 127.589 120.400 0.038 0.000 2.322 196 K HA 0.277 4.597 4.320 0.000 0.000 0.283 196 K C -1.114 175.545 176.600 0.097 0.000 1.042 196 K CA 0.061 56.252 56.287 -0.160 0.000 0.958 196 K CB 0.425 32.463 32.500 -0.770 0.000 0.984 196 K HN 0.426 nan 8.250 nan 0.000 0.473 197 Y N 1.031 121.189 120.300 -0.237 0.000 2.609 197 Y HA 0.609 5.159 4.550 -0.000 0.000 0.336 197 Y C -1.572 174.135 175.900 -0.323 0.000 1.129 197 Y CA -1.793 56.272 58.100 -0.058 0.000 1.040 197 Y CB 0.946 39.419 38.460 0.022 0.000 1.310 197 Y HN 0.335 nan 8.280 nan 0.000 0.460 198 F N 2.196 122.159 119.950 0.022 0.000 2.676 198 F HA 0.505 5.032 4.527 -0.000 0.000 0.371 198 F C 0.326 176.154 175.800 0.047 0.000 1.141 198 F CA -0.704 57.253 58.000 -0.071 0.000 1.133 198 F CB 1.533 40.498 39.000 -0.058 0.000 1.376 198 F HN 0.734 nan 8.300 nan 0.000 0.491 199 S N 2.089 117.892 115.700 0.172 0.000 2.617 199 S HA 0.195 4.665 4.470 0.000 0.000 0.259 199 S C 1.485 176.151 174.600 0.110 0.000 1.301 199 S CA -0.773 57.529 58.200 0.170 0.000 0.984 199 S CB 0.765 64.075 63.200 0.183 0.000 0.954 199 S HN 0.490 nan 8.310 nan 0.000 0.572 200 M N 1.414 121.061 119.600 0.077 0.000 2.267 200 M HA -0.081 4.399 4.480 0.000 0.000 0.263 200 M C 2.455 178.783 176.300 0.047 0.000 1.063 200 M CA 2.096 57.431 55.300 0.058 0.000 1.090 200 M CB -2.490 30.136 32.600 0.042 0.000 1.392 200 M HN 1.030 nan 8.290 nan 0.000 0.422 201 T N -1.894 112.684 114.554 0.040 0.000 2.788 201 T HA -0.136 4.214 4.350 0.000 0.000 0.268 201 T C 1.657 176.367 174.700 0.016 0.000 1.044 201 T CA 1.518 63.631 62.100 0.022 0.000 1.139 201 T CB -0.212 68.664 68.868 0.013 0.000 0.867 201 T HN 0.262 nan 8.240 nan 0.000 0.454 202 E N 0.798 121.009 120.200 0.017 0.000 2.152 202 E HA 0.060 4.410 4.350 0.000 0.000 0.192 202 E C 2.350 179.000 176.600 0.083 0.000 0.983 202 E CA 0.597 57.013 56.400 0.027 0.000 0.818 202 E CB -0.504 29.189 29.700 -0.012 0.000 0.758 202 E HN 0.407 nan 8.360 nan 0.000 0.467 203 V N 1.529 121.496 119.914 0.087 0.000 2.307 203 V HA -0.242 3.878 4.120 0.000 0.000 0.245 203 V C 1.528 177.638 176.094 0.026 0.000 1.045 203 V CA 1.946 64.279 62.300 0.056 0.000 1.024 203 V CB -0.453 31.399 31.823 0.048 0.000 0.651 203 V HN 0.228 nan 8.190 nan 0.000 0.449 204 D N 0.058 120.473 120.400 0.026 0.000 2.123 204 D HA -0.204 4.436 4.640 0.000 0.000 0.196 204 D C 2.140 178.444 176.300 0.007 0.000 0.992 204 D CA 1.705 55.714 54.000 0.014 0.000 0.833 204 D CB -0.172 40.637 40.800 0.016 0.000 0.954 204 D HN 0.464 nan 8.370 nan 0.000 0.455 205 K N 0.401 120.807 120.400 0.010 0.000 2.025 205 K HA -0.051 4.269 4.320 0.000 0.000 0.207 205 K C 2.158 178.761 176.600 0.005 0.000 1.049 205 K CA 0.825 57.115 56.287 0.004 0.000 0.933 205 K CB -0.028 32.471 32.500 -0.001 0.000 0.714 205 K HN 0.085 nan 8.250 nan 0.000 0.438 206 L N -0.346 120.886 121.223 0.016 0.000 2.298 206 L HA 0.230 4.570 4.340 0.000 0.000 0.209 206 L C 0.802 177.664 176.870 -0.014 0.000 1.084 206 L CA 0.221 55.069 54.840 0.014 0.000 0.816 206 L CB -0.021 42.068 42.059 0.049 0.000 0.967 206 L HN 0.535 nan 8.230 nan 0.000 0.460 207 G N 0.207 108.992 108.800 -0.025 0.000 2.663 207 G HA2 -0.223 3.737 3.960 0.000 0.000 0.686 207 G HA3 -0.223 3.737 3.960 0.000 0.000 0.686 207 G C -0.131 174.713 174.900 -0.094 0.000 1.246 207 G CA -0.300 44.762 45.100 -0.063 0.000 0.795 207 G HN -0.028 nan 8.290 nan 0.000 0.627 208 I N 1.909 122.389 120.570 -0.150 0.000 3.001 208 I HA 0.191 4.361 4.170 0.000 0.000 0.268 208 I C 2.336 178.331 176.117 -0.204 0.000 1.267 208 I CA 2.425 63.624 61.300 -0.168 0.000 1.472 208 I CB -0.485 37.417 38.000 -0.163 0.000 1.089 208 I HN 0.862 nan 8.210 nan 0.000 0.468 209 G N 0.018 108.656 108.800 -0.271 0.000 2.404 209 G HA2 -0.271 3.689 3.960 0.000 0.000 0.214 209 G HA3 -0.271 3.689 3.960 0.000 0.000 0.214 209 G C 1.698 176.591 174.900 -0.011 0.000 1.189 209 G CA 0.733 45.741 45.100 -0.153 0.000 0.789 209 G HN 0.294 nan 8.290 nan 0.000 0.533 210 K N 0.407 120.782 120.400 -0.040 0.000 2.148 210 K HA 0.048 4.368 4.320 0.000 0.000 0.204 210 K C 2.446 179.009 176.600 -0.062 0.000 1.050 210 K CA 0.885 57.163 56.287 -0.015 0.000 0.942 210 K CB -0.617 31.885 32.500 0.003 0.000 0.724 210 K HN 0.161 nan 8.250 nan 0.000 0.446 211 V N 0.720 120.549 119.914 -0.142 0.000 2.295 211 V HA -0.275 3.845 4.120 0.000 0.000 0.246 211 V C 2.307 178.060 176.094 -0.568 0.000 1.049 211 V CA 1.764 63.810 62.300 -0.422 0.000 1.024 211 V CB -0.430 31.119 31.823 -0.457 0.000 0.648 211 V HN 0.349 nan 8.190 nan 0.000 0.447 212 M N -0.697 118.695 119.600 -0.346 0.000 2.175 212 M HA -0.148 4.332 4.480 0.000 0.000 0.264 212 M C 2.138 178.186 176.300 -0.420 0.000 1.063 212 M CA 1.501 56.525 55.300 -0.461 0.000 1.119 212 M CB -1.279 31.192 32.600 -0.215 0.000 1.377 212 M HN 0.463 nan 8.290 nan 0.000 0.415 213 E N 0.449 120.582 120.200 -0.110 0.000 2.058 213 E HA -0.216 4.134 4.350 0.000 0.000 0.194 213 E C 1.833 178.460 176.600 0.045 0.000 0.997 213 E CA 1.431 57.859 56.400 0.047 0.000 0.801 213 E CB 0.119 29.861 29.700 0.070 0.000 0.746 213 E HN 0.548 nan 8.360 nan 0.000 0.450 214 E N -0.771 119.427 120.200 -0.004 0.000 2.152 214 E HA -0.119 4.232 4.350 0.000 0.000 0.192 214 E C 2.061 178.744 176.600 0.138 0.000 0.983 214 E CA 1.521 57.986 56.400 0.108 0.000 0.818 214 E CB 0.088 29.923 29.700 0.225 0.000 0.758 214 E HN 0.404 nan 8.360 nan 0.000 0.467 215 T N -0.578 113.924 114.554 -0.088 0.000 2.915 215 T HA -0.094 4.256 4.350 0.000 0.000 0.269 215 T C 1.511 176.287 174.700 0.126 0.000 1.071 215 T CA 0.659 62.745 62.100 -0.022 0.000 1.132 215 T CB -0.219 68.458 68.868 -0.318 0.000 0.878 215 T HN -0.012 nan 8.240 nan 0.000 0.479 216 F N 2.731 122.735 119.950 0.090 0.000 2.149 216 F HA 0.095 4.622 4.527 0.001 0.000 0.294 216 F C 2.952 178.806 175.800 0.089 0.000 1.095 216 F CA 0.391 58.434 58.000 0.072 0.000 1.276 216 F CB -1.177 37.841 39.000 0.031 0.000 1.023 216 F HN 0.262 nan 8.300 nan 0.000 0.480 217 S N -0.984 114.893 115.700 0.295 0.000 2.469 217 S HA -0.255 4.215 4.470 0.000 0.000 0.238 217 S C 1.865 176.587 174.600 0.204 0.000 0.998 217 S CA 0.964 59.284 58.200 0.200 0.000 0.957 217 S CB -1.238 62.061 63.200 0.164 0.000 0.764 217 S HN 0.500 nan 8.310 nan 0.000 0.514 218 Y N 1.500 121.873 120.300 0.123 0.000 2.347 218 Y HA 0.363 4.913 4.550 0.001 0.000 0.294 218 Y C 1.780 177.735 175.900 0.093 0.000 1.117 218 Y CA 0.747 58.907 58.100 0.100 0.000 1.184 218 Y CB -0.046 38.484 38.460 0.117 0.000 1.047 218 Y HN 0.195 nan 8.280 nan 0.000 0.546 219 L N -0.479 120.825 121.223 0.134 0.000 2.463 219 L HA 0.085 4.425 4.340 0.000 0.000 0.219 219 L C 1.030 177.914 176.870 0.023 0.000 1.088 219 L CA 0.467 55.326 54.840 0.032 0.000 0.849 219 L CB 0.132 42.303 42.059 0.187 0.000 1.012 219 L HN 0.223 nan 8.230 nan 0.000 0.468 220 L N -1.738 119.528 121.223 0.071 0.000 2.966 220 L HA 0.302 4.642 4.340 0.000 0.000 0.262 220 L C 2.164 179.043 176.870 0.014 0.000 1.165 220 L CA 0.052 54.909 54.840 0.028 0.000 0.978 220 L CB 0.031 42.100 42.059 0.016 0.000 1.337 220 L HN 0.072 nan 8.230 nan 0.000 0.563 221 G N 1.219 110.034 108.800 0.024 0.000 2.514 221 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 221 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 221 G C 1.696 176.594 174.900 -0.003 0.000 1.198 221 G CA 0.791 45.903 45.100 0.020 0.000 0.780 221 G HN 0.243 nan 8.290 nan 0.000 0.565 222 R N -0.221 120.265 120.500 -0.022 0.000 2.060 222 R HA 0.107 4.447 4.340 0.000 0.000 0.225 222 R C 0.330 176.617 176.300 -0.021 0.000 1.155 222 R CA 0.803 56.889 56.100 -0.023 0.000 0.930 222 R CB -0.167 30.112 30.300 -0.035 0.000 0.829 222 R HN 0.144 nan 8.270 nan 0.000 0.433 223 K N 1.755 122.139 120.400 -0.027 0.000 2.221 223 K HA 0.271 4.591 4.320 0.000 0.000 0.258 223 K C -0.703 175.882 176.600 -0.025 0.000 0.944 223 K CA -0.861 55.412 56.287 -0.023 0.000 0.823 223 K CB 1.902 34.390 32.500 -0.021 0.000 1.113 223 K HN -0.226 nan 8.250 nan 0.000 0.431 224 K N 3.228 123.611 120.400 -0.027 0.000 2.297 224 K HA 0.203 4.523 4.320 0.000 0.000 0.286 224 K C 0.331 176.912 176.600 -0.031 0.000 1.053 224 K CA -0.137 56.128 56.287 -0.038 0.000 0.940 224 K CB 0.641 33.113 32.500 -0.047 0.000 1.019 224 K HN 0.597 nan 8.250 nan 0.000 0.475 225 R N 2.164 122.644 120.500 -0.033 0.000 2.831 225 R HA 0.601 4.941 4.340 0.000 0.000 0.266 225 R C -2.822 173.451 176.300 -0.044 0.000 1.051 225 R CA -2.295 53.788 56.100 -0.030 0.000 0.943 225 R CB -0.000 30.290 30.300 -0.017 0.000 1.228 225 R HN 0.223 nan 8.270 nan 0.000 0.467 226 P HA 0.186 nan 4.420 nan 0.000 0.269 226 P C -0.557 176.734 177.300 -0.015 0.000 1.209 226 P CA 0.012 63.059 63.100 -0.088 0.000 0.776 226 P CB 0.460 32.031 31.700 -0.216 0.000 0.876 227 I N 2.065 122.658 120.570 0.039 0.000 2.404 227 I HA 0.260 4.430 4.170 0.000 0.000 0.293 227 I C 0.062 176.284 176.117 0.176 0.000 0.992 227 I CA -0.587 60.770 61.300 0.095 0.000 1.149 227 I CB 1.270 39.321 38.000 0.085 0.000 1.315 227 I HN 0.416 nan 8.210 nan 0.000 0.446 228 H N 6.479 125.617 119.070 0.113 0.000 2.638 228 H HA 0.434 4.990 4.556 0.000 0.000 0.303 228 H C -1.244 174.169 175.328 0.141 0.000 1.034 228 H CA -0.702 55.454 56.048 0.180 0.000 1.225 228 H CB 1.199 31.073 29.762 0.187 0.000 1.394 228 H HN 0.410 nan 8.280 nan 0.000 0.477 229 L N 4.712 125.884 121.223 -0.085 0.000 2.255 229 L HA 0.369 4.709 4.340 0.000 0.000 0.289 229 L C -0.535 176.303 176.870 -0.053 0.000 1.046 229 L CA 0.084 54.923 54.840 -0.002 0.000 0.816 229 L CB 1.126 43.191 42.059 0.010 0.000 1.197 229 L HN 0.549 nan 8.230 nan 0.000 0.427 230 S N 5.513 121.225 115.700 0.020 0.000 2.474 230 S HA 0.435 4.905 4.470 0.000 0.000 0.320 230 S C -0.871 173.573 174.600 -0.261 0.000 1.067 230 S CA -0.431 57.701 58.200 -0.114 0.000 1.127 230 S CB -0.221 62.818 63.200 -0.268 0.000 0.971 230 S HN 0.436 nan 8.310 nan 0.000 0.472 231 F N 4.610 124.389 119.950 -0.285 0.000 2.361 231 F HA 0.364 4.891 4.527 -0.000 0.000 0.364 231 F C 0.173 175.779 175.800 -0.323 0.000 1.120 231 F CA -1.306 56.547 58.000 -0.246 0.000 1.102 231 F CB 0.820 39.727 39.000 -0.155 0.000 1.183 231 F HN 0.437 nan 8.300 nan 0.000 0.476 232 D N 4.962 125.304 120.400 -0.096 0.000 2.313 232 D HA 0.058 4.698 4.640 0.000 0.000 0.239 232 D C 1.021 177.449 176.300 0.214 0.000 1.142 232 D CA 0.095 54.057 54.000 -0.062 0.000 0.847 232 D CB 1.817 42.648 40.800 0.051 0.000 1.082 232 D HN 0.443 nan 8.370 nan 0.000 0.480 233 V N 3.777 123.807 119.914 0.193 0.000 2.828 233 V HA -0.263 3.857 4.120 0.000 0.000 0.260 233 V C 1.450 177.660 176.094 0.193 0.000 1.101 233 V CA 2.251 64.672 62.300 0.200 0.000 1.123 233 V CB -0.443 31.422 31.823 0.070 0.000 0.704 233 V HN 0.642 nan 8.190 nan 0.000 0.493 234 D N -0.853 119.656 120.400 0.182 0.000 2.363 234 D HA 0.034 4.674 4.640 0.000 0.000 0.226 234 D C 1.894 178.282 176.300 0.146 0.000 1.020 234 D CA 0.895 55.000 54.000 0.176 0.000 0.892 234 D CB -0.378 40.558 40.800 0.228 0.000 0.900 234 D HN 0.332 nan 8.370 nan 0.000 0.531 235 G N 0.031 108.920 108.800 0.148 0.000 2.534 235 G HA2 0.024 3.984 3.960 0.000 0.000 0.217 235 G HA3 0.024 3.984 3.960 0.000 0.000 0.217 235 G C 0.700 175.676 174.900 0.126 0.000 1.128 235 G CA 0.046 45.197 45.100 0.084 0.000 0.784 235 G HN 0.265 nan 8.290 nan 0.000 0.542 236 L N -0.077 121.263 121.223 0.196 0.000 2.416 236 L HA 0.315 4.655 4.340 0.000 0.000 0.262 236 L C -0.023 176.986 176.870 0.232 0.000 1.093 236 L CA -0.905 54.074 54.840 0.232 0.000 0.801 236 L CB 1.079 43.289 42.059 0.252 0.000 1.191 236 L HN 0.009 nan 8.230 nan 0.000 0.459 237 D N 0.573 121.166 120.400 0.322 0.000 2.372 237 D HA 0.077 4.717 4.640 0.000 0.000 0.243 237 D C -1.737 174.630 176.300 0.112 0.000 1.121 237 D CA -1.067 53.052 54.000 0.197 0.000 0.898 237 D CB 1.306 42.219 40.800 0.189 0.000 1.202 237 D HN 0.173 nan 8.370 nan 0.000 0.428 238 P HA -0.162 nan 4.420 nan 0.000 0.222 238 P C 1.066 178.325 177.300 -0.068 0.000 1.142 238 P CA 0.530 63.635 63.100 0.009 0.000 0.788 238 P CB 0.242 31.946 31.700 0.007 0.000 0.767 239 V N -2.275 117.509 119.914 -0.216 0.000 2.809 239 V HA -0.161 3.959 4.120 0.000 0.000 0.256 239 V C 1.579 177.392 176.094 -0.468 0.000 1.080 239 V CA 1.666 63.719 62.300 -0.412 0.000 1.102 239 V CB -0.901 30.517 31.823 -0.675 0.000 0.705 239 V HN 0.044 nan 8.190 nan 0.000 0.475 240 F N -0.051 119.929 119.950 0.050 0.000 2.500 240 F HA 0.133 4.660 4.527 -0.000 0.000 0.285 240 F C 1.603 177.403 175.800 -0.000 0.000 1.088 240 F CA 0.907 58.931 58.000 0.039 0.000 1.432 240 F CB -0.257 38.769 39.000 0.043 0.000 1.131 240 F HN 0.166 nan 8.300 nan 0.000 0.582 241 T N -1.845 112.808 114.554 0.166 0.000 3.630 241 T HA 0.263 4.614 4.350 0.000 0.000 0.238 241 T C -1.930 172.813 174.700 0.071 0.000 1.195 241 T CA -1.531 60.628 62.100 0.098 0.000 1.433 241 T CB 0.586 69.516 68.868 0.103 0.000 0.940 241 T HN -0.099 nan 8.240 nan 0.000 0.641 242 P HA 0.025 nan 4.420 nan 0.000 0.220 242 P C 0.846 178.170 177.300 0.041 0.000 1.148 242 P CA 0.531 63.652 63.100 0.034 0.000 0.803 242 P CB -0.092 31.616 31.700 0.013 0.000 0.782 243 A N 0.886 123.730 122.820 0.040 0.000 3.048 243 A HA 0.372 4.692 4.320 0.000 0.000 0.264 243 A C 0.454 178.068 177.584 0.050 0.000 1.796 243 A CA 0.158 52.218 52.037 0.039 0.000 1.445 243 A CB -1.379 17.639 19.000 0.030 0.000 1.074 243 A HN 0.347 nan 8.150 nan 0.000 0.621 244 T N -3.992 110.600 114.554 0.063 0.000 2.864 244 T HA 0.587 4.937 4.350 0.000 0.000 0.299 244 T C 1.128 175.880 174.700 0.087 0.000 1.166 244 T CA -0.030 62.119 62.100 0.082 0.000 1.007 244 T CB 1.356 70.289 68.868 0.108 0.000 1.219 244 T HN 0.372 nan 8.240 nan 0.000 0.506 245 G N 0.290 109.151 108.800 0.102 0.000 2.394 245 G HA2 0.131 4.091 3.960 0.000 0.000 0.215 245 G HA3 0.131 4.091 3.960 0.000 0.000 0.215 245 G C 0.568 175.538 174.900 0.116 0.000 1.165 245 G CA 0.575 45.734 45.100 0.099 0.000 0.784 245 G HN 0.808 nan 8.290 nan 0.000 0.535 246 T N 2.625 117.273 114.554 0.156 0.000 3.390 246 T HA 0.434 4.784 4.350 0.000 0.000 0.315 246 T C -2.643 172.194 174.700 0.228 0.000 1.799 246 T CA -1.059 61.150 62.100 0.182 0.000 1.553 246 T CB 1.718 70.668 68.868 0.137 0.000 1.002 246 T HN -0.024 nan 8.240 nan 0.000 0.715 247 P HA 0.228 nan 4.420 nan 0.000 0.266 247 P C -0.748 176.615 177.300 0.105 0.000 1.193 247 P CA -0.140 63.029 63.100 0.115 0.000 0.770 247 P CB 0.647 32.393 31.700 0.077 0.000 0.836 248 V N 2.981 122.938 119.914 0.072 0.000 2.624 248 V HA 0.109 4.229 4.120 0.000 0.000 0.294 248 V C 0.300 176.411 176.094 0.028 0.000 1.077 248 V CA -0.873 61.451 62.300 0.040 0.000 0.905 248 V CB 1.783 33.603 31.823 -0.004 0.000 1.025 248 V HN 0.495 nan 8.190 nan 0.000 0.440 249 V N 1.839 121.768 119.914 0.024 0.000 3.332 249 V HA 0.698 4.818 4.120 0.000 0.000 0.305 249 V C 1.234 177.341 176.094 0.023 0.000 1.114 249 V CA 0.787 63.098 62.300 0.019 0.000 1.194 249 V CB 0.500 32.330 31.823 0.011 0.000 1.027 249 V HN 2.216 nan 8.190 nan 0.000 0.492 250 G N 1.265 110.083 108.800 0.031 0.000 2.289 250 G HA2 0.123 4.083 3.960 0.000 0.000 0.280 250 G HA3 0.123 4.083 3.960 0.000 0.000 0.280 250 G C 0.285 175.217 174.900 0.054 0.000 1.089 250 G CA 0.211 45.335 45.100 0.039 0.000 0.939 250 G HN 1.904 nan 8.290 nan 0.000 0.499 251 G N -1.333 107.517 108.800 0.083 0.000 2.932 251 G HA2 0.756 4.716 3.960 0.000 0.000 0.283 251 G HA3 0.756 4.716 3.960 0.000 0.000 0.283 251 G C 0.359 175.343 174.900 0.141 0.000 1.336 251 G CA -1.268 43.891 45.100 0.099 0.000 1.056 251 G HN 0.700 nan 8.290 nan 0.000 0.522 252 L N 1.060 122.360 121.223 0.130 0.000 2.514 252 L HA 0.174 4.514 4.340 0.000 0.000 0.280 252 L C 1.280 178.254 176.870 0.174 0.000 1.223 252 L CA -0.290 54.624 54.840 0.125 0.000 0.864 252 L CB 0.531 42.651 42.059 0.102 0.000 1.118 252 L HN 0.629 nan 8.230 nan 0.000 0.494 253 S N 1.396 117.158 115.700 0.104 0.000 2.645 253 S HA 0.086 4.556 4.470 0.000 0.000 0.266 253 S C 0.774 175.141 174.600 -0.389 0.000 1.258 253 S CA -0.598 57.575 58.200 -0.044 0.000 0.990 253 S CB 0.749 63.959 63.200 0.017 0.000 0.967 253 S HN 0.551 nan 8.310 nan 0.000 0.556 254 Y N 1.688 121.170 120.300 -1.365 0.000 2.128 254 Y HA -0.121 4.429 4.550 -0.000 0.000 0.284 254 Y C 2.416 178.094 175.900 -0.369 0.000 1.154 254 Y CA 1.594 59.175 58.100 -0.865 0.000 1.149 254 Y CB -0.716 37.166 38.460 -0.964 0.000 0.976 254 Y HN 0.725 nan 8.280 nan 0.000 0.505 255 R N 0.225 120.674 120.500 -0.084 0.000 2.080 255 R HA -0.204 4.136 4.340 0.000 0.000 0.236 255 R C 2.244 178.582 176.300 0.062 0.000 1.137 255 R CA 2.133 58.219 56.100 -0.023 0.000 0.943 255 R CB -0.385 29.873 30.300 -0.069 0.000 0.846 255 R HN 0.476 nan 8.270 nan 0.000 0.431 256 E N -0.634 119.585 120.200 0.032 0.000 2.118 256 E HA -0.154 4.196 4.350 0.000 0.000 0.195 256 E C 2.063 178.752 176.600 0.149 0.000 0.992 256 E CA 1.070 57.518 56.400 0.081 0.000 0.804 256 E CB -0.215 29.510 29.700 0.042 0.000 0.741 256 E HN 0.523 nan 8.360 nan 0.000 0.458 257 G N 1.517 110.396 108.800 0.131 0.000 2.446 257 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 257 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 257 G C 1.565 176.570 174.900 0.176 0.000 1.168 257 G CA 0.523 45.744 45.100 0.202 0.000 0.771 257 G HN 0.090 nan 8.290 nan 0.000 0.551 258 L N -1.026 120.286 121.223 0.149 0.000 2.093 258 L HA -0.046 4.294 4.340 0.000 0.000 0.208 258 L C 2.608 179.552 176.870 0.124 0.000 1.085 258 L CA 1.136 56.049 54.840 0.122 0.000 0.755 258 L CB -0.601 41.553 42.059 0.158 0.000 0.904 258 L HN 0.295 nan 8.230 nan 0.000 0.435 259 Y N 0.926 121.256 120.300 0.049 0.000 2.274 259 Y HA -0.205 4.345 4.550 0.001 0.000 0.290 259 Y C 2.417 178.345 175.900 0.046 0.000 1.145 259 Y CA 1.329 59.451 58.100 0.038 0.000 1.203 259 Y CB -0.061 38.408 38.460 0.015 0.000 0.984 259 Y HN 0.013 nan 8.280 nan 0.000 0.533 260 I N -0.489 120.166 120.570 0.142 0.000 2.202 260 I HA -0.315 3.855 4.170 0.000 0.000 0.242 260 I C 2.474 178.612 176.117 0.035 0.000 1.091 260 I CA 1.901 63.240 61.300 0.066 0.000 1.368 260 I CB -0.715 37.353 38.000 0.114 0.000 1.058 260 I HN 0.330 nan 8.210 nan 0.000 0.410 261 T N -1.875 112.721 114.554 0.071 0.000 2.821 261 T HA -0.148 4.202 4.350 0.000 0.000 0.267 261 T C 1.614 176.321 174.700 0.011 0.000 1.046 261 T CA 1.129 63.251 62.100 0.036 0.000 1.139 261 T CB -0.421 68.441 68.868 -0.011 0.000 0.871 261 T HN 0.389 nan 8.240 nan 0.000 0.454 262 E N 0.862 121.041 120.200 -0.035 0.000 2.047 262 E HA -0.123 4.227 4.350 0.000 0.000 0.191 262 E C 2.569 179.155 176.600 -0.022 0.000 0.987 262 E CA 1.087 57.467 56.400 -0.033 0.000 0.799 262 E CB -0.058 29.580 29.700 -0.103 0.000 0.752 262 E HN 0.466 nan 8.360 nan 0.000 0.449 263 E N 0.685 120.791 120.200 -0.158 0.000 2.110 263 E HA -0.162 4.188 4.350 0.000 0.000 0.193 263 E C 2.137 178.831 176.600 0.157 0.000 0.988 263 E CA 0.776 57.156 56.400 -0.033 0.000 0.804 263 E CB -0.162 29.495 29.700 -0.071 0.000 0.745 263 E HN 0.359 nan 8.360 nan 0.000 0.458 264 I N 0.334 121.017 120.570 0.188 0.000 2.315 264 I HA -0.277 3.893 4.170 0.000 0.000 0.248 264 I C 2.440 178.578 176.117 0.034 0.000 1.117 264 I CA 0.901 62.312 61.300 0.184 0.000 1.404 264 I CB -0.276 37.814 38.000 0.151 0.000 1.071 264 I HN 0.087 nan 8.210 nan 0.000 0.419 265 Y N 2.179 122.454 120.300 -0.042 0.000 2.145 265 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 265 Y C 2.360 178.239 175.900 -0.035 0.000 1.145 265 Y CA 1.584 59.658 58.100 -0.042 0.000 1.148 265 Y CB -0.311 38.128 38.460 -0.035 0.000 0.981 265 Y HN -0.056 nan 8.280 nan 0.000 0.507 266 K N -0.384 119.865 120.400 -0.252 0.000 2.211 266 K HA -0.163 4.157 4.320 0.000 0.000 0.204 266 K C 2.030 178.427 176.600 -0.339 0.000 1.047 266 K CA 1.812 57.908 56.287 -0.318 0.000 0.935 266 K CB -0.394 32.046 32.500 -0.101 0.000 0.728 266 K HN 0.608 nan 8.250 nan 0.000 0.452 267 T N -2.665 111.688 114.554 -0.334 0.000 2.962 267 T HA -0.015 4.335 4.350 0.000 0.000 0.270 267 T C 1.613 176.143 174.700 -0.283 0.000 1.088 267 T CA 0.922 62.800 62.100 -0.370 0.000 1.127 267 T CB -0.301 68.271 68.868 -0.494 0.000 0.883 267 T HN 0.366 nan 8.240 nan 0.000 0.493 268 G N 1.210 109.831 108.800 -0.297 0.000 2.175 268 G HA2 -0.249 3.711 3.960 0.000 0.000 0.265 268 G HA3 -0.249 3.711 3.960 0.000 0.000 0.265 268 G C 0.581 175.407 174.900 -0.123 0.000 0.979 268 G CA 0.574 45.543 45.100 -0.218 0.000 0.663 268 G HN 0.608 nan 8.290 nan 0.000 0.533 269 L N -0.455 120.690 121.223 -0.129 0.000 2.728 269 L HA 0.416 4.756 4.340 0.000 0.000 0.238 269 L C 1.167 178.011 176.870 -0.043 0.000 1.143 269 L CA -0.643 54.146 54.840 -0.086 0.000 0.937 269 L CB 0.292 42.289 42.059 -0.103 0.000 1.225 269 L HN 0.249 nan 8.230 nan 0.000 0.507 270 L N -0.240 120.964 121.223 -0.031 0.000 2.534 270 L HA -0.029 4.311 4.340 0.000 0.000 0.271 270 L C 1.101 177.983 176.870 0.020 0.000 1.178 270 L CA 0.891 55.727 54.840 -0.007 0.000 0.907 270 L CB 1.099 43.133 42.059 -0.043 0.000 1.164 270 L HN -0.022 nan 8.230 nan 0.000 0.482 271 S N 2.573 118.306 115.700 0.055 0.000 2.575 271 S HA 0.480 4.951 4.470 0.000 0.000 0.230 271 S C 0.399 174.988 174.600 -0.017 0.000 1.062 271 S CA 0.299 58.537 58.200 0.063 0.000 0.913 271 S CB 0.137 63.430 63.200 0.156 0.000 0.837 271 S HN 0.877 nan 8.310 nan 0.000 0.487 272 G N 1.111 109.940 108.800 0.047 0.000 2.719 272 G HA2 0.619 4.579 3.960 0.000 0.000 0.298 272 G HA3 0.619 4.579 3.960 0.000 0.000 0.298 272 G C -2.074 172.613 174.900 -0.355 0.000 1.411 272 G CA -0.414 44.597 45.100 -0.149 0.000 0.991 272 G HN 0.302 nan 8.290 nan 0.000 0.509 273 L N 1.395 122.460 121.223 -0.264 0.000 2.422 273 L HA 0.618 4.958 4.340 0.000 0.000 0.264 273 L C -1.552 175.249 176.870 -0.114 0.000 0.984 273 L CA -0.874 53.839 54.840 -0.211 0.000 0.819 273 L CB 2.580 44.589 42.059 -0.083 0.000 1.330 273 L HN 0.435 nan 8.230 nan 0.000 0.410 274 D N 5.237 125.588 120.400 -0.081 0.000 2.696 274 D HA 0.390 5.030 4.640 0.000 0.000 0.251 274 D C -0.613 175.666 176.300 -0.035 0.000 1.188 274 D CA -0.261 53.731 54.000 -0.013 0.000 0.876 274 D CB 2.918 43.739 40.800 0.035 0.000 1.334 274 D HN 0.216 nan 8.370 nan 0.000 0.540 275 I N 3.634 124.183 120.570 -0.035 0.000 2.503 275 I HA 0.226 4.396 4.170 0.000 0.000 0.277 275 I C 0.076 176.158 176.117 -0.058 0.000 1.078 275 I CA -0.320 60.944 61.300 -0.060 0.000 1.184 275 I CB 0.316 38.276 38.000 -0.067 0.000 1.353 275 I HN 0.183 nan 8.210 nan 0.000 0.490 276 M N 3.967 123.496 119.600 -0.118 0.000 2.613 276 M HA 0.426 4.906 4.480 0.000 0.000 0.301 276 M C 0.914 177.181 176.300 -0.055 0.000 1.205 276 M CA -0.286 54.938 55.300 -0.127 0.000 0.950 276 M CB 0.862 33.247 32.600 -0.359 0.000 1.585 276 M HN 0.294 nan 8.290 nan 0.000 0.490 277 E N -1.233 118.975 120.200 0.015 0.000 3.170 277 E HA -0.129 4.221 4.350 0.000 0.000 0.284 277 E C -0.757 175.880 176.600 0.062 0.000 0.967 277 E CA 0.314 56.757 56.400 0.072 0.000 0.919 277 E CB -2.222 27.544 29.700 0.109 0.000 1.469 277 E HN 0.516 nan 8.360 nan 0.000 0.444 278 V N 2.234 122.171 119.914 0.039 0.000 2.446 278 V HA 0.089 4.209 4.120 0.000 0.000 0.276 278 V C 0.809 176.926 176.094 0.038 0.000 1.030 278 V CA 0.059 62.378 62.300 0.032 0.000 1.033 278 V CB 0.895 32.726 31.823 0.013 0.000 0.993 278 V HN 0.139 nan 8.190 nan 0.000 0.477 279 N N 7.560 126.283 118.700 0.039 0.000 2.706 279 N HA 0.348 5.088 4.740 0.000 0.000 0.240 279 N C -1.981 173.545 175.510 0.027 0.000 1.039 279 N CA -1.999 51.071 53.050 0.034 0.000 0.888 279 N CB 2.192 40.702 38.487 0.037 0.000 1.128 279 N HN 0.205 nan 8.380 nan 0.000 0.512 280 P HA -0.110 nan 4.420 nan 0.000 0.220 280 P C 1.049 178.359 177.300 0.017 0.000 1.144 280 P CA 1.445 64.556 63.100 0.019 0.000 0.800 280 P CB 0.221 31.932 31.700 0.017 0.000 0.772 281 T N -4.692 109.871 114.554 0.016 0.000 3.100 281 T HA 0.099 4.450 4.350 0.000 0.000 0.253 281 T C 1.336 176.044 174.700 0.014 0.000 1.118 281 T CA 0.316 62.424 62.100 0.013 0.000 1.058 281 T CB -0.779 68.094 68.868 0.009 0.000 0.953 281 T HN 0.069 nan 8.240 nan 0.000 0.515 282 L N 1.143 122.377 121.223 0.018 0.000 2.592 282 L HA 0.380 4.720 4.340 0.000 0.000 0.227 282 L C 1.416 178.299 176.870 0.021 0.000 1.127 282 L CA -0.474 54.378 54.840 0.021 0.000 0.884 282 L CB -0.254 41.822 42.059 0.028 0.000 1.065 282 L HN 0.355 nan 8.230 nan 0.000 0.457 283 G N -0.009 108.802 108.800 0.019 0.000 2.358 283 G HA2 0.119 4.079 3.960 0.000 0.000 0.273 283 G HA3 0.119 4.079 3.960 0.000 0.000 0.273 283 G C 0.636 175.544 174.900 0.014 0.000 1.215 283 G CA -0.339 44.772 45.100 0.017 0.000 0.910 283 G HN 0.137 nan 8.290 nan 0.000 0.467 284 K N 0.284 120.691 120.400 0.013 0.000 2.211 284 K HA -0.027 4.293 4.320 0.000 0.000 0.203 284 K C 1.353 177.958 176.600 0.009 0.000 1.050 284 K CA 1.400 57.693 56.287 0.010 0.000 0.945 284 K CB 0.066 32.570 32.500 0.008 0.000 0.732 284 K HN 0.681 nan 8.250 nan 0.000 0.451 285 T N -3.960 110.600 114.554 0.010 0.000 2.903 285 T HA 0.268 4.618 4.350 0.000 0.000 0.299 285 T C -2.546 172.161 174.700 0.012 0.000 1.093 285 T CA -2.095 60.011 62.100 0.010 0.000 1.002 285 T CB 2.037 70.910 68.868 0.009 0.000 1.127 285 T HN -0.321 nan 8.240 nan 0.000 0.488 286 P HA -0.159 nan 4.420 nan 0.000 0.216 286 P C 1.446 178.755 177.300 0.016 0.000 1.150 286 P CA 1.447 64.555 63.100 0.013 0.000 0.843 286 P CB 0.142 31.849 31.700 0.012 0.000 0.787 287 E N 0.665 120.875 120.200 0.017 0.000 2.110 287 E HA -0.227 4.123 4.350 0.000 0.000 0.193 287 E C 1.717 178.331 176.600 0.023 0.000 0.988 287 E CA 1.601 58.013 56.400 0.021 0.000 0.804 287 E CB -1.000 28.712 29.700 0.020 0.000 0.745 287 E HN 0.287 nan 8.360 nan 0.000 0.458 288 E N 0.011 120.222 120.200 0.019 0.000 2.106 288 E HA -0.116 4.234 4.350 0.000 0.000 0.192 288 E C 2.162 178.776 176.600 0.023 0.000 0.984 288 E CA 1.353 57.765 56.400 0.020 0.000 0.806 288 E CB 0.045 29.754 29.700 0.015 0.000 0.750 288 E HN 0.222 nan 8.360 nan 0.000 0.458 289 V N 1.047 120.973 119.914 0.020 0.000 2.453 289 V HA -0.187 3.934 4.120 0.000 0.000 0.247 289 V C 2.288 178.393 176.094 0.019 0.000 1.048 289 V CA 1.865 64.176 62.300 0.019 0.000 1.049 289 V CB -0.498 31.335 31.823 0.017 0.000 0.672 289 V HN 0.283 nan 8.190 nan 0.000 0.457 290 T N -0.634 113.933 114.554 0.022 0.000 2.821 290 T HA -0.178 4.172 4.350 0.000 0.000 0.267 290 T C 2.064 176.782 174.700 0.030 0.000 1.046 290 T CA 1.437 63.551 62.100 0.023 0.000 1.139 290 T CB -0.180 68.704 68.868 0.026 0.000 0.871 290 T HN 0.340 nan 8.240 nan 0.000 0.454 291 R N 0.459 120.983 120.500 0.039 0.000 2.070 291 R HA -0.123 4.218 4.340 0.000 0.000 0.232 291 R C 2.563 178.885 176.300 0.036 0.000 1.138 291 R CA 1.917 58.052 56.100 0.057 0.000 0.936 291 R CB -0.605 29.735 30.300 0.068 0.000 0.839 291 R HN 0.301 nan 8.270 nan 0.000 0.429 292 T N 0.556 115.126 114.554 0.027 0.000 2.635 292 T HA -0.150 4.201 4.350 0.000 0.000 0.267 292 T C 1.894 176.582 174.700 -0.020 0.000 1.040 292 T CA 1.689 63.794 62.100 0.009 0.000 1.156 292 T CB -0.330 68.550 68.868 0.019 0.000 0.863 292 T HN 0.040 nan 8.240 nan 0.000 0.430 293 V N 2.549 122.457 119.914 -0.009 0.000 2.287 293 V HA -0.216 3.904 4.120 0.000 0.000 0.248 293 V C 2.497 178.572 176.094 -0.033 0.000 1.053 293 V CA 1.670 63.959 62.300 -0.018 0.000 1.027 293 V CB -0.695 31.126 31.823 -0.003 0.000 0.646 293 V HN 0.448 nan 8.190 nan 0.000 0.447 294 N N 0.222 118.912 118.700 -0.017 0.000 2.069 294 N HA -0.175 4.565 4.740 0.000 0.000 0.191 294 N C 2.127 177.597 175.510 -0.067 0.000 1.031 294 N CA 2.195 55.237 53.050 -0.014 0.000 0.852 294 N CB -0.786 37.718 38.487 0.028 0.000 1.018 294 N HN 0.631 nan 8.380 nan 0.000 0.423 295 T N -0.225 114.249 114.554 -0.132 0.000 2.867 295 T HA 0.023 4.373 4.350 0.000 0.000 0.268 295 T C 1.918 176.438 174.700 -0.300 0.000 1.057 295 T CA 1.430 63.327 62.100 -0.339 0.000 1.136 295 T CB -0.216 68.337 68.868 -0.526 0.000 0.874 295 T HN 0.193 nan 8.240 nan 0.000 0.466 296 A N 0.938 123.634 122.820 -0.207 0.000 1.865 296 A HA 0.026 4.346 4.320 0.000 0.000 0.217 296 A C 2.671 180.145 177.584 -0.184 0.000 1.191 296 A CA 1.963 53.870 52.037 -0.216 0.000 0.623 296 A CB -1.238 17.681 19.000 -0.135 0.000 0.826 296 A HN 0.446 nan 8.150 nan 0.000 0.444 297 V N -0.058 119.790 119.914 -0.110 0.000 2.287 297 V HA -0.307 3.813 4.120 0.000 0.000 0.248 297 V C 3.086 179.140 176.094 -0.066 0.000 1.053 297 V CA 2.161 64.423 62.300 -0.064 0.000 1.027 297 V CB -1.326 30.480 31.823 -0.030 0.000 0.646 297 V HN 0.651 nan 8.190 nan 0.000 0.447 298 A N -0.308 122.465 122.820 -0.078 0.000 1.883 298 A HA -0.213 4.108 4.320 0.000 0.000 0.217 298 A C 2.213 179.745 177.584 -0.087 0.000 1.186 298 A CA 2.120 54.131 52.037 -0.044 0.000 0.624 298 A CB -0.626 18.379 19.000 0.009 0.000 0.822 298 A HN 0.516 nan 8.150 nan 0.000 0.444 299 L N -0.805 120.302 121.223 -0.193 0.000 2.042 299 L HA -0.190 4.150 4.340 0.000 0.000 0.210 299 L C 2.828 179.574 176.870 -0.207 0.000 1.076 299 L CA 1.832 56.516 54.840 -0.260 0.000 0.749 299 L CB -1.002 40.742 42.059 -0.525 0.000 0.893 299 L HN 0.369 nan 8.230 nan 0.000 0.432 300 T N 0.244 114.701 114.554 -0.162 0.000 2.708 300 T HA -0.170 4.180 4.350 0.000 0.000 0.266 300 T C 1.940 176.662 174.700 0.037 0.000 1.037 300 T CA 1.325 63.386 62.100 -0.066 0.000 1.146 300 T CB -0.297 68.576 68.868 0.008 0.000 0.865 300 T HN 0.169 nan 8.240 nan 0.000 0.435 301 L N 0.941 122.194 121.223 0.050 0.000 2.141 301 L HA -0.054 4.286 4.340 0.000 0.000 0.209 301 L C 2.792 179.672 176.870 0.016 0.000 1.094 301 L CA 0.914 55.811 54.840 0.096 0.000 0.763 301 L CB -0.485 41.603 42.059 0.048 0.000 0.908 301 L HN 0.252 nan 8.230 nan 0.000 0.437 302 S N -1.095 114.574 115.700 -0.052 0.000 2.402 302 S HA -0.188 4.283 4.470 0.000 0.000 0.229 302 S C 2.134 176.656 174.600 -0.130 0.000 1.021 302 S CA 1.235 59.382 58.200 -0.089 0.000 0.974 302 S CB -0.324 62.839 63.200 -0.061 0.000 0.800 302 S HN 0.538 nan 8.310 nan 0.000 0.484 303 C N 0.688 119.865 119.300 -0.206 0.000 2.419 303 C HA 0.101 4.561 4.460 0.000 0.000 0.281 303 C C 1.210 175.974 174.990 -0.377 0.000 1.336 303 C CA 0.257 59.057 59.018 -0.363 0.000 1.770 303 C CB -1.657 25.675 27.740 -0.681 0.000 1.929 303 C HN 0.623 nan 8.230 nan 0.000 0.509 304 F N 0.390 120.391 119.950 0.085 0.000 2.925 304 F HA 0.455 4.982 4.527 0.000 0.000 0.302 304 F C 1.472 177.180 175.800 -0.154 0.000 1.189 304 F CA 0.363 58.513 58.000 0.250 0.000 1.346 304 F CB -0.429 38.750 39.000 0.298 0.000 0.954 304 F HN 0.297 nan 8.300 nan 0.000 0.506 305 G N -0.595 107.695 108.800 -0.850 0.000 2.349 305 G HA2 -0.270 3.690 3.960 0.000 0.000 0.213 305 G HA3 -0.270 3.690 3.960 0.000 0.000 0.213 305 G C 0.565 175.097 174.900 -0.613 0.000 1.044 305 G CA -0.191 44.091 45.100 -1.364 0.000 0.633 305 G HN 0.215 nan 8.290 nan 0.000 0.506 306 T N 3.264 117.644 114.554 -0.290 0.000 2.822 306 T HA 0.381 4.731 4.350 0.000 0.000 0.288 306 T C 0.341 174.956 174.700 -0.142 0.000 0.991 306 T CA 0.941 62.946 62.100 -0.157 0.000 1.176 306 T CB 0.511 69.337 68.868 -0.070 0.000 0.951 306 T HN 0.474 nan 8.240 nan 0.000 0.526 307 K N 2.648 122.986 120.400 -0.103 0.000 2.203 307 K HA 0.384 4.704 4.320 0.000 0.000 0.251 307 K C 1.094 177.678 176.600 -0.027 0.000 0.944 307 K CA -0.965 55.288 56.287 -0.056 0.000 0.829 307 K CB 1.659 34.137 32.500 -0.038 0.000 1.125 307 K HN 0.379 nan 8.250 nan 0.000 0.430 308 R N 1.106 121.601 120.500 -0.009 0.000 2.236 308 R HA -0.102 4.238 4.340 0.000 0.000 0.208 308 R C 1.423 177.720 176.300 -0.005 0.000 1.036 308 R CA 1.068 57.164 56.100 -0.007 0.000 1.001 308 R CB 0.157 30.455 30.300 -0.002 0.000 0.896 308 R HN 0.696 nan 8.270 nan 0.000 0.464 309 E N -0.129 120.072 120.200 0.002 0.000 2.358 309 E HA 0.092 4.442 4.350 0.000 0.000 0.195 309 E C 0.584 177.183 176.600 -0.002 0.000 1.010 309 E CA 0.459 56.861 56.400 0.004 0.000 0.856 309 E CB 0.314 30.022 29.700 0.014 0.000 0.795 309 E HN 0.171 nan 8.360 nan 0.000 0.504 310 G N 0.195 108.991 108.800 -0.006 0.000 2.497 310 G HA2 -0.091 3.869 3.960 0.000 0.000 0.686 310 G HA3 -0.091 3.869 3.960 0.000 0.000 0.686 310 G C -1.601 173.296 174.900 -0.005 0.000 1.288 310 G CA -0.485 44.610 45.100 -0.008 0.000 0.899 310 G HN 0.151 nan 8.290 nan 0.000 0.608 311 N N 0.388 119.084 118.700 -0.005 0.000 2.277 311 N HA 0.616 5.356 4.740 0.000 0.000 0.286 311 N C -1.104 174.416 175.510 0.017 0.000 1.140 311 N CA -0.566 52.473 53.050 -0.019 0.000 0.799 311 N CB 2.153 40.605 38.487 -0.057 0.000 1.596 311 N HN 0.972 nan 8.380 nan 0.000 0.473 312 H N -1.084 117.935 119.070 -0.084 0.000 2.974 312 H HA 0.354 4.910 4.556 0.000 0.000 0.366 312 H C -1.297 174.032 175.328 0.002 0.000 1.155 312 H CA -0.642 55.338 56.048 -0.113 0.000 1.186 312 H CB 1.824 31.384 29.762 -0.337 0.000 1.799 312 H HN 0.278 nan 8.280 nan 0.000 0.541 313 K N 3.514 123.983 120.400 0.115 0.000 2.339 313 K HA 0.234 4.554 4.320 0.000 0.000 0.286 313 K C -2.367 174.290 176.600 0.095 0.000 1.050 313 K CA -1.448 54.873 56.287 0.058 0.000 0.956 313 K CB 0.532 33.111 32.500 0.132 0.000 0.990 313 K HN 0.395 nan 8.250 nan 0.000 0.475 314 P HA -0.090 nan 4.420 nan 0.000 0.267 314 P C -0.657 176.698 177.300 0.091 0.000 1.201 314 P CA 0.469 63.583 63.100 0.024 0.000 0.775 314 P CB 0.426 32.109 31.700 -0.028 0.000 0.854 315 E N -2.409 117.855 120.200 0.107 0.000 3.799 315 E HA -0.193 4.157 4.350 0.000 0.000 0.320 315 E C -0.516 176.141 176.600 0.095 0.000 0.760 315 E CA 1.111 57.561 56.400 0.084 0.000 1.153 315 E CB -1.911 27.815 29.700 0.044 0.000 1.589 315 E HN 0.456 nan 8.360 nan 0.000 0.448 316 T N 1.224 115.880 114.554 0.170 0.000 2.753 316 T HA 0.253 4.603 4.350 0.000 0.000 0.297 316 T C -0.516 174.324 174.700 0.233 0.000 0.981 316 T CA -0.529 61.648 62.100 0.128 0.000 0.956 316 T CB 1.069 69.982 68.868 0.075 0.000 0.936 316 T HN 0.072 nan 8.240 nan 0.000 0.463 317 D N 2.165 122.629 120.400 0.107 0.000 2.393 317 D HA 0.148 4.788 4.640 0.000 0.000 0.232 317 D C 0.189 176.561 176.300 0.119 0.000 1.192 317 D CA -0.407 53.675 54.000 0.137 0.000 0.882 317 D CB 0.281 41.118 40.800 0.062 0.000 1.038 317 D HN 0.446 nan 8.370 nan 0.000 0.499 318 Y N 2.508 122.803 120.300 -0.008 0.000 2.632 318 Y HA 0.129 4.679 4.550 0.000 0.000 0.301 318 Y C 0.622 176.514 175.900 -0.015 0.000 1.172 318 Y CA 0.248 58.342 58.100 -0.010 0.000 1.328 318 Y CB -0.274 38.175 38.460 -0.018 0.000 1.016 318 Y HN 0.343 nan 8.280 nan 0.000 0.529 319 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 54.874 54.840 0.057 0.000 0.813 319 L CB 0.000 42.083 42.059 0.041 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502