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 1p8o_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTNINTPLTT 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 0.000 176.632 176.600 0.053 0.000 0.988 6 K CA 0.000 56.375 56.287 0.147 0.000 0.838 6 K CB 0.000 32.564 32.500 0.107 0.000 1.064 7 P HA 0.508 nan 4.420 nan 0.000 0.290 7 P C -0.870 176.317 177.300 -0.188 0.000 1.275 7 P CA -0.688 62.365 63.100 -0.079 0.000 0.841 7 P CB 0.734 32.410 31.700 -0.040 0.000 1.042 8 I N 1.808 122.256 120.570 -0.203 0.000 2.545 8 I HA 0.398 4.568 4.170 0.000 0.000 0.292 8 I C 0.041 176.062 176.117 -0.160 0.000 1.040 8 I CA -0.746 60.384 61.300 -0.283 0.000 1.068 8 I CB 1.678 39.391 38.000 -0.479 0.000 1.251 8 I HN 0.408 nan 8.210 nan 0.000 0.424 9 E N 5.340 125.468 120.200 -0.120 0.000 2.220 9 E HA 0.491 4.841 4.350 0.000 0.000 0.256 9 E C -1.264 175.314 176.600 -0.037 0.000 0.881 9 E CA -0.612 55.757 56.400 -0.052 0.000 0.766 9 E CB 1.313 31.002 29.700 -0.019 0.000 1.187 9 E HN 0.337 nan 8.360 nan 0.000 0.419 10 I N 5.103 125.662 120.570 -0.018 0.000 2.496 10 I HA 0.231 4.401 4.170 0.000 0.000 0.285 10 I C -0.224 175.910 176.117 0.029 0.000 1.080 10 I CA 0.199 61.501 61.300 0.003 0.000 1.404 10 I CB 0.844 38.847 38.000 0.006 0.000 1.403 10 I HN 0.545 nan 8.210 nan 0.000 0.539 11 I N 5.397 125.978 120.570 0.018 0.000 2.468 11 I HA 0.424 4.594 4.170 0.000 0.000 0.285 11 I C 0.306 176.446 176.117 0.038 0.000 1.039 11 I CA -0.477 60.822 61.300 -0.002 0.000 1.074 11 I CB 1.821 39.787 38.000 -0.057 0.000 1.228 11 I HN 0.647 nan 8.210 nan 0.000 0.436 12 G N 4.390 113.222 108.800 0.052 0.000 2.325 12 G HA2 0.599 4.559 3.960 0.000 0.000 0.298 12 G HA3 0.599 4.559 3.960 0.000 0.000 0.298 12 G C -0.236 174.736 174.900 0.120 0.000 1.134 12 G CA -0.350 44.796 45.100 0.077 0.000 0.876 12 G HN 0.731 nan 8.290 nan 0.000 0.452 13 A N 4.928 127.869 122.820 0.201 0.000 3.165 13 A HA 0.595 4.915 4.320 0.000 0.000 0.331 13 A C -2.062 175.784 177.584 0.437 0.000 1.034 13 A CA -1.302 50.972 52.037 0.395 0.000 0.906 13 A CB 0.867 20.068 19.000 0.336 0.000 1.054 13 A HN 0.482 nan 8.150 nan 0.000 0.484 14 P HA 0.131 nan 4.420 nan 0.000 0.244 14 P C -0.932 176.636 177.300 0.447 0.000 1.723 14 P CA 0.433 63.727 63.100 0.322 0.000 1.110 14 P CB -0.525 31.305 31.700 0.215 0.000 1.972 15 F N 2.258 122.304 119.950 0.160 0.000 2.532 15 F HA 0.422 4.950 4.527 0.000 0.000 0.321 15 F C 0.854 176.652 175.800 -0.004 0.000 1.089 15 F CA -0.501 57.500 58.000 0.002 0.000 0.926 15 F CB 2.272 41.094 39.000 -0.297 0.000 1.168 15 F HN 0.081 nan 8.300 nan 0.000 0.459 16 S N 1.615 116.858 115.700 -0.762 0.000 2.817 16 S HA 0.161 4.632 4.470 0.000 0.000 0.262 16 S C 0.895 175.138 174.600 -0.594 0.000 1.051 16 S CA -0.374 57.531 58.200 -0.492 0.000 1.185 16 S CB 0.013 63.060 63.200 -0.256 0.000 1.152 16 S HN 0.567 nan 8.310 nan 0.000 0.653 17 K N 2.210 121.966 120.400 -1.073 0.000 2.519 17 K HA 0.210 4.530 4.320 0.000 0.000 0.196 17 K C 1.783 178.276 176.600 -0.178 0.000 1.041 17 K CA 0.918 56.889 56.287 -0.526 0.000 0.954 17 K CB -0.797 31.457 32.500 -0.410 0.000 0.774 17 K HN 0.553 nan 8.250 nan 0.000 0.480 18 G N 0.324 109.066 108.800 -0.098 0.000 2.679 18 G HA2 -0.136 3.824 3.960 0.000 0.000 0.212 18 G HA3 -0.136 3.824 3.960 0.000 0.000 0.212 18 G C 0.050 174.947 174.900 -0.006 0.000 1.137 18 G CA 0.412 45.575 45.100 0.104 0.000 0.787 18 G HN 0.428 nan 8.290 nan 0.000 0.534 19 Q N -2.021 117.672 119.800 -0.178 0.000 2.575 19 Q HA 0.432 4.773 4.340 0.000 0.000 0.290 19 Q C -2.488 173.392 176.000 -0.200 0.000 0.963 19 Q CA -1.542 54.075 55.803 -0.310 0.000 0.783 19 Q CB 1.424 29.669 28.738 -0.822 0.000 1.467 19 Q HN -0.082 nan 8.270 nan 0.000 0.402 20 P HA -0.108 nan 4.420 nan 0.000 0.223 20 P C -0.510 176.736 177.300 -0.090 0.000 1.151 20 P CA 0.779 63.822 63.100 -0.095 0.000 0.787 20 P CB 0.373 32.039 31.700 -0.056 0.000 0.788 21 R N 1.012 121.448 120.500 -0.107 0.000 2.220 21 R HA 0.427 4.767 4.340 0.000 0.000 0.340 21 R C 0.885 177.138 176.300 -0.080 0.000 1.076 21 R CA -0.364 55.690 56.100 -0.077 0.000 0.920 21 R CB 0.570 30.833 30.300 -0.062 0.000 1.062 21 R HN 0.054 nan 8.270 nan 0.000 0.469 22 G N 0.527 109.288 108.800 -0.064 0.000 2.491 22 G HA2 0.373 4.334 3.960 0.000 0.000 0.242 22 G HA3 0.373 4.334 3.960 0.000 0.000 0.242 22 G C 0.795 175.670 174.900 -0.042 0.000 1.266 22 G CA 0.457 45.520 45.100 -0.062 0.000 0.844 22 G HN 0.709 nan 8.290 nan 0.000 0.571 23 G N -0.556 108.222 108.800 -0.037 0.000 3.134 23 G HA2 -0.160 3.800 3.960 0.000 0.000 0.195 23 G HA3 -0.160 3.800 3.960 0.000 0.000 0.195 23 G C 1.375 176.271 174.900 -0.006 0.000 1.054 23 G CA 0.763 45.853 45.100 -0.017 0.000 0.828 23 G HN 1.565 nan 8.290 nan 0.000 0.462 24 V N 1.494 121.400 119.914 -0.014 0.000 2.720 24 V HA -0.041 4.079 4.120 0.000 0.000 0.256 24 V C 2.588 178.701 176.094 0.032 0.000 1.082 24 V CA 2.472 64.777 62.300 0.010 0.000 1.101 24 V CB -0.594 31.234 31.823 0.009 0.000 0.693 24 V HN 0.674 nan 8.190 nan 0.000 0.479 25 E N 2.122 122.335 120.200 0.021 0.000 2.204 25 E HA -0.262 4.089 4.350 0.000 0.000 0.195 25 E C 1.778 178.417 176.600 0.065 0.000 0.990 25 E CA 1.443 57.880 56.400 0.062 0.000 0.821 25 E CB -0.436 29.294 29.700 0.049 0.000 0.750 25 E HN 0.673 nan 8.360 nan 0.000 0.477 26 K N 0.707 121.130 120.400 0.039 0.000 2.486 26 K HA 0.070 4.390 4.320 0.000 0.000 0.194 26 K C 2.003 178.625 176.600 0.036 0.000 1.033 26 K CA 0.465 56.773 56.287 0.034 0.000 1.004 26 K CB -0.045 32.468 32.500 0.021 0.000 0.798 26 K HN 0.270 nan 8.250 nan 0.000 0.495 27 G N 2.933 111.758 108.800 0.043 0.000 2.514 27 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 27 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 27 G C -1.019 173.905 174.900 0.040 0.000 1.198 27 G CA 0.656 45.780 45.100 0.040 0.000 0.780 27 G HN 0.210 nan 8.290 nan 0.000 0.565 28 P HA -0.083 nan 4.420 nan 0.000 0.216 28 P C 2.213 179.534 177.300 0.036 0.000 1.153 28 P CA 2.112 65.242 63.100 0.050 0.000 0.858 28 P CB -0.166 31.575 31.700 0.068 0.000 0.789 29 A N -0.089 122.752 122.820 0.034 0.000 1.877 29 A HA -0.132 4.188 4.320 0.000 0.000 0.216 29 A C 2.335 179.930 177.584 0.018 0.000 1.186 29 A CA 2.185 54.237 52.037 0.024 0.000 0.620 29 A CB -1.640 17.375 19.000 0.024 0.000 0.822 29 A HN 0.194 nan 8.150 nan 0.000 0.443 30 A N -0.345 122.486 122.820 0.018 0.000 1.902 30 A HA -0.040 4.280 4.320 0.000 0.000 0.217 30 A C 2.164 179.754 177.584 0.010 0.000 1.181 30 A CA 1.524 53.568 52.037 0.013 0.000 0.623 30 A CB -0.585 18.422 19.000 0.012 0.000 0.818 30 A HN 0.477 nan 8.150 nan 0.000 0.443 31 L N -1.313 119.917 121.223 0.012 0.000 2.093 31 L HA -0.128 4.212 4.340 0.000 0.000 0.208 31 L C 2.869 179.745 176.870 0.010 0.000 1.085 31 L CA 1.067 55.912 54.840 0.009 0.000 0.755 31 L CB -0.414 41.652 42.059 0.012 0.000 0.904 31 L HN 0.345 nan 8.230 nan 0.000 0.435 32 R N -0.036 120.472 120.500 0.013 0.000 2.075 32 R HA -0.131 4.209 4.340 0.000 0.000 0.226 32 R C 2.259 178.564 176.300 0.008 0.000 1.114 32 R CA 0.779 56.886 56.100 0.011 0.000 0.972 32 R CB -0.171 30.136 30.300 0.013 0.000 0.869 32 R HN 0.034 nan 8.270 nan 0.000 0.437 33 K N 1.310 121.715 120.400 0.008 0.000 2.152 33 K HA -0.078 4.243 4.320 0.000 0.000 0.206 33 K C 1.591 178.194 176.600 0.005 0.000 1.048 33 K CA 1.574 57.865 56.287 0.006 0.000 0.933 33 K CB -0.232 32.272 32.500 0.007 0.000 0.721 33 K HN 0.159 nan 8.250 nan 0.000 0.447 34 A N -0.768 122.055 122.820 0.005 0.000 2.235 34 A HA 0.259 4.580 4.320 0.000 0.000 0.208 34 A C 1.252 178.839 177.584 0.004 0.000 1.172 34 A CA 0.831 52.870 52.037 0.003 0.000 0.786 34 A CB -0.564 18.436 19.000 0.001 0.000 0.804 34 A HN 0.507 nan 8.150 nan 0.000 0.479 35 G N -1.469 107.334 108.800 0.005 0.000 2.140 35 G HA2 -0.210 3.750 3.960 0.000 0.000 0.211 35 G HA3 -0.210 3.750 3.960 0.000 0.000 0.211 35 G C 0.636 175.540 174.900 0.007 0.000 1.013 35 G CA 0.452 45.555 45.100 0.005 0.000 0.705 35 G HN 0.781 nan 8.290 nan 0.000 0.508 36 L N 0.471 121.699 121.223 0.008 0.000 1.989 36 L HA 0.010 4.350 4.340 0.000 0.000 0.211 36 L C 2.818 179.693 176.870 0.010 0.000 1.071 36 L CA 2.953 57.800 54.840 0.013 0.000 0.749 36 L CB -0.754 41.314 42.059 0.015 0.000 0.890 36 L HN 0.317 nan 8.230 nan 0.000 0.431 37 V N -0.366 119.550 119.914 0.003 0.000 2.295 37 V HA -0.263 3.857 4.120 0.000 0.000 0.246 37 V C 2.584 178.674 176.094 -0.007 0.000 1.049 37 V CA 1.872 64.168 62.300 -0.006 0.000 1.024 37 V CB -0.726 31.093 31.823 -0.006 0.000 0.648 37 V HN 0.418 nan 8.190 nan 0.000 0.447 38 E N 0.376 120.574 120.200 -0.002 0.000 2.051 38 E HA -0.188 4.162 4.350 0.000 0.000 0.192 38 E C 2.211 178.812 176.600 0.001 0.000 0.991 38 E CA 1.231 57.630 56.400 -0.002 0.000 0.799 38 E CB -0.336 29.364 29.700 -0.000 0.000 0.748 38 E HN 0.546 nan 8.360 nan 0.000 0.449 39 K N 0.136 120.539 120.400 0.005 0.000 2.097 39 K HA -0.088 4.232 4.320 0.000 0.000 0.206 39 K C 2.145 178.752 176.600 0.011 0.000 1.049 39 K CA 0.892 57.184 56.287 0.009 0.000 0.933 39 K CB -0.199 32.310 32.500 0.014 0.000 0.717 39 K HN 0.108 nan 8.250 nan 0.000 0.442 40 L N 1.135 122.364 121.223 0.010 0.000 2.046 40 L HA -0.194 4.146 4.340 0.000 0.000 0.208 40 L C 2.147 179.016 176.870 -0.002 0.000 1.077 40 L CA 1.330 56.175 54.840 0.008 0.000 0.747 40 L CB -0.233 41.809 42.059 -0.028 0.000 0.896 40 L HN 0.134 nan 8.230 nan 0.000 0.432 41 K N -0.031 120.364 120.400 -0.008 0.000 2.281 41 K HA -0.197 4.123 4.320 0.000 0.000 0.203 41 K C 1.683 178.280 176.600 -0.004 0.000 1.046 41 K CA 1.125 57.408 56.287 -0.006 0.000 0.938 41 K CB -0.066 32.429 32.500 -0.007 0.000 0.737 41 K HN 0.413 nan 8.250 nan 0.000 0.458 42 E N 0.581 120.779 120.200 -0.003 0.000 2.478 42 E HA -0.071 4.280 4.350 0.000 0.000 0.198 42 E C 0.805 177.394 176.600 -0.017 0.000 1.046 42 E CA 0.624 57.020 56.400 -0.005 0.000 0.870 42 E CB 0.080 29.779 29.700 -0.001 0.000 0.818 42 E HN 0.368 nan 8.360 nan 0.000 0.527 43 T N -1.208 113.333 114.554 -0.021 0.000 2.810 43 T HA 0.052 4.402 4.350 0.000 0.000 0.277 43 T C 1.086 175.734 174.700 -0.086 0.000 0.973 43 T CA -0.616 61.448 62.100 -0.059 0.000 0.949 43 T CB 1.223 70.070 68.868 -0.035 0.000 1.075 43 T HN 0.133 nan 8.240 nan 0.000 0.537 44 E N -0.844 119.241 120.200 -0.191 0.000 2.516 44 E HA -0.010 4.340 4.350 0.000 0.000 0.199 44 E C -0.633 175.872 176.600 -0.159 0.000 1.069 44 E CA 0.068 56.350 56.400 -0.195 0.000 0.876 44 E CB -0.286 29.263 29.700 -0.251 0.000 0.843 44 E HN 0.602 nan 8.360 nan 0.000 0.530 45 Y N 1.113 121.410 120.300 -0.004 0.000 2.403 45 Y HA 0.303 4.854 4.550 0.000 0.000 0.323 45 Y C 0.611 176.475 175.900 -0.059 0.000 1.226 45 Y CA -1.813 56.266 58.100 -0.036 0.000 1.235 45 Y CB 0.767 39.166 38.460 -0.101 0.000 1.248 45 Y HN -0.096 nan 8.280 nan 0.000 0.489 46 N N 0.850 119.632 118.700 0.137 0.000 2.434 46 N HA 0.352 5.092 4.740 0.000 0.000 0.272 46 N C -1.489 174.013 175.510 -0.013 0.000 1.040 46 N CA -0.092 52.982 53.050 0.041 0.000 0.956 46 N CB 1.407 39.913 38.487 0.031 0.000 1.108 46 N HN 0.246 nan 8.380 nan 0.000 0.481 47 V N 3.315 123.213 119.914 -0.027 0.000 2.459 47 V HA 0.463 4.583 4.120 0.000 0.000 0.295 47 V C 0.318 176.387 176.094 -0.042 0.000 1.029 47 V CA -0.736 61.528 62.300 -0.060 0.000 0.874 47 V CB 1.879 33.663 31.823 -0.065 0.000 0.985 47 V HN 0.527 nan 8.190 nan 0.000 0.438 48 R N 2.534 123.007 120.500 -0.045 0.000 2.483 48 R HA 0.324 4.664 4.340 0.000 0.000 0.303 48 R C -1.499 174.796 176.300 -0.008 0.000 0.987 48 R CA -0.581 55.505 56.100 -0.023 0.000 0.881 48 R CB 1.539 31.830 30.300 -0.015 0.000 1.177 48 R HN 0.792 nan 8.270 nan 0.000 0.451 49 D N 2.408 122.805 120.400 -0.005 0.000 2.339 49 D HA 0.003 4.643 4.640 0.000 0.000 0.241 49 D C 0.684 177.005 176.300 0.036 0.000 1.183 49 D CA 0.067 54.076 54.000 0.015 0.000 0.859 49 D CB 0.733 41.534 40.800 0.002 0.000 1.067 49 D HN 0.582 nan 8.370 nan 0.000 0.484 50 H N 3.824 122.876 119.070 -0.031 0.000 2.556 50 H HA 0.128 4.684 4.556 0.000 0.000 0.268 50 H C 0.847 176.154 175.328 -0.036 0.000 0.996 50 H CA 1.189 57.217 56.048 -0.032 0.000 1.157 50 H CB 0.072 29.815 29.762 -0.031 0.000 1.355 50 H HN 0.675 nan 8.280 nan 0.000 0.597 51 G N 0.908 109.764 108.800 0.093 0.000 2.760 51 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 51 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 51 G C -1.231 173.723 174.900 0.090 0.000 1.359 51 G CA -0.136 44.995 45.100 0.052 0.000 0.861 51 G HN 0.403 nan 8.290 nan 0.000 0.541 52 D N 0.289 120.709 120.400 0.033 0.000 2.177 52 D HA 0.544 5.184 4.640 0.000 0.000 0.247 52 D C 1.032 177.287 176.300 -0.075 0.000 1.063 52 D CA -0.285 53.716 54.000 0.002 0.000 0.867 52 D CB 1.255 42.055 40.800 0.001 0.000 1.168 52 D HN 0.521 nan 8.370 nan 0.000 0.445 53 L N 1.001 122.111 121.223 -0.188 0.000 2.439 53 L HA 0.377 4.717 4.340 0.000 0.000 0.269 53 L C 0.653 177.156 176.870 -0.612 0.000 1.179 53 L CA -0.551 54.037 54.840 -0.420 0.000 0.828 53 L CB 0.499 42.171 42.059 -0.644 0.000 1.106 53 L HN 0.315 nan 8.230 nan 0.000 0.467 54 A N 3.243 125.769 122.820 -0.489 0.000 2.249 54 A HA 0.634 4.954 4.320 0.000 0.000 0.314 54 A C -0.886 176.468 177.584 -0.384 0.000 1.290 54 A CA -0.394 51.441 52.037 -0.336 0.000 0.893 54 A CB -0.027 18.884 19.000 -0.148 0.000 1.165 54 A HN 0.435 nan 8.150 nan 0.000 0.530 55 F N 2.625 122.603 119.950 0.047 0.000 2.405 55 F HA 0.389 4.916 4.527 0.000 0.000 0.355 55 F C 0.692 176.521 175.800 0.049 0.000 1.121 55 F CA -0.769 57.254 58.000 0.039 0.000 1.112 55 F CB 1.502 40.565 39.000 0.105 0.000 1.126 55 F HN 0.439 nan 8.300 nan 0.000 0.481 56 V N 0.425 120.452 119.914 0.188 0.000 2.508 56 V HA 0.205 4.325 4.120 0.000 0.000 0.281 56 V C 0.119 176.292 176.094 0.133 0.000 1.041 56 V CA -0.727 61.642 62.300 0.115 0.000 1.016 56 V CB 0.645 32.502 31.823 0.057 0.000 0.984 56 V HN 0.570 nan 8.190 nan 0.000 0.478 57 D N 3.469 123.938 120.400 0.116 0.000 2.317 57 D HA 0.258 4.898 4.640 0.000 0.000 0.252 57 D C -0.253 176.090 176.300 0.072 0.000 1.174 57 D CA -0.031 54.034 54.000 0.109 0.000 0.866 57 D CB 1.908 42.763 40.800 0.092 0.000 1.127 57 D HN 0.521 nan 8.370 nan 0.000 0.467 58 V N 7.198 127.154 119.914 0.069 0.000 2.397 58 V HA 0.123 4.243 4.120 0.000 0.000 0.262 58 V C -1.558 174.564 176.094 0.046 0.000 1.047 58 V CA -1.102 61.227 62.300 0.048 0.000 1.003 58 V CB 0.575 32.422 31.823 0.040 0.000 1.037 58 V HN 0.444 nan 8.190 nan 0.000 0.480 59 P HA 0.130 nan 4.420 nan 0.000 0.271 59 P C 0.174 177.496 177.300 0.036 0.000 1.218 59 P CA -0.142 62.979 63.100 0.035 0.000 0.780 59 P CB 0.403 32.121 31.700 0.029 0.000 0.901 60 N N 0.179 118.900 118.700 0.036 0.000 2.758 60 N HA -0.175 4.566 4.740 0.000 0.000 0.248 60 N C -0.521 175.017 175.510 0.048 0.000 1.076 60 N CA 0.741 53.815 53.050 0.038 0.000 0.696 60 N CB -1.792 36.716 38.487 0.035 0.000 0.979 60 N HN 0.476 nan 8.380 nan 0.000 0.550 61 D N 0.191 120.622 120.400 0.053 0.000 2.551 61 D HA 0.149 4.790 4.640 0.000 0.000 0.223 61 D C -0.524 175.822 176.300 0.076 0.000 1.144 61 D CA 0.109 54.149 54.000 0.066 0.000 1.025 61 D CB -0.213 40.628 40.800 0.069 0.000 1.085 61 D HN 0.219 nan 8.370 nan 0.000 0.506 62 S N 3.874 119.622 115.700 0.080 0.000 2.562 62 S HA 0.241 4.711 4.470 0.000 0.000 0.281 62 S C -2.062 172.607 174.600 0.116 0.000 1.333 62 S CA -1.118 57.132 58.200 0.083 0.000 1.052 62 S CB 0.849 64.096 63.200 0.078 0.000 0.884 62 S HN 0.427 nan 8.310 nan 0.000 0.506 63 P HA 0.090 nan 4.420 nan 0.000 0.268 63 P C -0.801 176.605 177.300 0.175 0.000 1.205 63 P CA -0.268 62.911 63.100 0.132 0.000 0.771 63 P CB 0.238 31.988 31.700 0.082 0.000 0.858 64 F N 4.300 124.287 119.950 0.063 0.000 2.377 64 F HA 0.141 4.668 4.527 0.000 0.000 0.360 64 F C 1.357 177.181 175.800 0.039 0.000 1.147 64 F CA 0.356 58.392 58.000 0.059 0.000 1.170 64 F CB -0.120 38.930 39.000 0.084 0.000 1.339 64 F HN 0.550 nan 8.300 nan 0.000 0.552 65 Q N 2.366 121.988 119.800 -0.297 0.000 1.802 65 Q HA -0.360 3.980 4.340 0.000 0.000 0.335 65 Q C 1.115 177.063 176.000 -0.086 0.000 0.998 65 Q CA 2.261 57.906 55.803 -0.263 0.000 0.959 65 Q CB -1.421 27.084 28.738 -0.389 0.000 2.323 65 Q HN 0.677 nan 8.270 nan 0.000 0.689 66 I N 0.623 121.168 120.570 -0.042 0.000 2.927 66 I HA 0.027 4.198 4.170 0.000 0.000 0.268 66 I C 0.643 176.794 176.117 0.057 0.000 1.153 66 I CA 0.183 61.486 61.300 0.006 0.000 1.459 66 I CB 0.607 38.607 38.000 -0.001 0.000 1.149 66 I HN 0.110 nan 8.210 nan 0.000 0.443 67 V N 3.738 123.716 119.914 0.106 0.000 2.583 67 V HA -0.135 3.985 4.120 0.000 0.000 0.302 67 V C 0.257 176.445 176.094 0.158 0.000 1.033 67 V CA 0.684 63.077 62.300 0.155 0.000 1.194 67 V CB -0.745 31.224 31.823 0.244 0.000 0.879 67 V HN 0.265 nan 8.190 nan 0.000 0.482 68 K N 4.348 124.824 120.400 0.126 0.000 2.110 68 K HA 0.383 4.703 4.320 0.000 0.000 0.263 68 K C 0.635 177.314 176.600 0.131 0.000 0.975 68 K CA -0.768 55.585 56.287 0.110 0.000 0.895 68 K CB 0.524 33.067 32.500 0.071 0.000 1.060 68 K HN 0.675 nan 8.250 nan 0.000 0.448 69 N N 1.271 120.042 118.700 0.119 0.000 2.708 69 N HA -0.150 4.590 4.740 0.000 0.000 0.251 69 N C -1.867 173.750 175.510 0.178 0.000 1.017 69 N CA 0.471 53.598 53.050 0.128 0.000 0.742 69 N CB -0.964 37.584 38.487 0.102 0.000 0.943 69 N HN 0.569 nan 8.380 nan 0.000 0.539 70 P HA -0.199 nan 4.420 nan 0.000 0.215 70 P C 1.332 178.720 177.300 0.147 0.000 1.157 70 P CA 1.409 64.690 63.100 0.301 0.000 0.868 70 P CB 0.117 31.987 31.700 0.282 0.000 0.788 71 R N -0.132 120.406 120.500 0.062 0.000 2.075 71 R HA -0.016 4.324 4.340 0.000 0.000 0.232 71 R C 2.786 179.053 176.300 -0.054 0.000 1.126 71 R CA 1.562 57.640 56.100 -0.037 0.000 0.963 71 R CB -0.943 29.363 30.300 0.010 0.000 0.858 71 R HN 0.190 nan 8.270 nan 0.000 0.435 72 S N 0.505 116.231 115.700 0.042 0.000 2.359 72 S HA -0.113 4.357 4.470 0.000 0.000 0.224 72 S C 2.129 176.765 174.600 0.060 0.000 1.035 72 S CA 1.361 59.619 58.200 0.096 0.000 1.018 72 S CB -0.159 63.155 63.200 0.190 0.000 0.876 72 S HN 0.076 nan 8.310 nan 0.000 0.448 73 V N 1.462 121.454 119.914 0.130 0.000 2.358 73 V HA -0.094 4.027 4.120 0.000 0.000 0.246 73 V C 2.613 178.551 176.094 -0.260 0.000 1.047 73 V CA 1.841 64.171 62.300 0.051 0.000 1.035 73 V CB -1.444 30.574 31.823 0.325 0.000 0.658 73 V HN 0.583 nan 8.190 nan 0.000 0.452 74 G N -0.150 108.301 108.800 -0.580 0.000 2.422 74 G HA2 -0.305 3.656 3.960 0.000 0.000 0.218 74 G HA3 -0.305 3.656 3.960 0.000 0.000 0.218 74 G C 1.615 176.323 174.900 -0.321 0.000 1.146 74 G CA 1.182 45.638 45.100 -1.073 0.000 0.769 74 G HN 0.450 nan 8.290 nan 0.000 0.547 75 K N 1.171 121.401 120.400 -0.284 0.000 2.031 75 K HA 0.242 4.562 4.320 0.000 0.000 0.205 75 K C 2.688 179.132 176.600 -0.260 0.000 1.049 75 K CA 1.395 57.545 56.287 -0.229 0.000 0.939 75 K CB -0.767 31.652 32.500 -0.136 0.000 0.717 75 K HN 0.134 nan 8.250 nan 0.000 0.438 76 A N 1.139 123.734 122.820 -0.374 0.000 1.940 76 A HA -0.179 4.142 4.320 0.000 0.000 0.219 76 A C 1.968 179.306 177.584 -0.411 0.000 1.176 76 A CA 1.869 53.564 52.037 -0.569 0.000 0.631 76 A CB -0.654 17.326 19.000 -1.700 0.000 0.814 76 A HN 0.420 nan 8.150 nan 0.000 0.446 77 N N -0.650 117.851 118.700 -0.331 0.000 2.270 77 N HA -0.135 4.605 4.740 0.000 0.000 0.181 77 N C 1.798 177.186 175.510 -0.204 0.000 1.016 77 N CA 1.336 54.348 53.050 -0.063 0.000 0.870 77 N CB -0.200 38.433 38.487 0.243 0.000 0.979 77 N HN 0.799 nan 8.380 nan 0.000 0.431 78 E N 1.204 121.038 120.200 -0.610 0.000 2.106 78 E HA -0.209 4.141 4.350 0.000 0.000 0.192 78 E C 1.919 178.096 176.600 -0.705 0.000 0.984 78 E CA 0.931 56.448 56.400 -1.472 0.000 0.806 78 E CB 0.043 28.826 29.700 -1.529 0.000 0.750 78 E HN 0.330 nan 8.360 nan 0.000 0.458 79 Q N 0.155 119.734 119.800 -0.369 0.000 2.079 79 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 79 Q C 2.339 178.270 176.000 -0.115 0.000 0.974 79 Q CA 1.198 56.890 55.803 -0.184 0.000 0.840 79 Q CB -0.071 28.641 28.738 -0.043 0.000 0.898 79 Q HN 0.362 nan 8.270 nan 0.000 0.430 80 L N 0.581 121.778 121.223 -0.043 0.000 2.083 80 L HA -0.036 4.304 4.340 0.000 0.000 0.209 80 L C 2.132 178.989 176.870 -0.021 0.000 1.083 80 L CA 2.145 56.993 54.840 0.013 0.000 0.752 80 L CB -0.723 41.387 42.059 0.085 0.000 0.899 80 L HN 0.241 nan 8.230 nan 0.000 0.433 81 A N -0.871 121.914 122.820 -0.059 0.000 2.066 81 A HA 0.086 4.406 4.320 0.000 0.000 0.218 81 A C 2.383 179.944 177.584 -0.039 0.000 1.157 81 A CA 1.272 53.312 52.037 0.005 0.000 0.670 81 A CB -0.836 18.210 19.000 0.076 0.000 0.804 81 A HN 0.551 nan 8.150 nan 0.000 0.453 82 A N -0.379 122.371 122.820 -0.117 0.000 1.854 82 A HA 0.045 4.365 4.320 0.000 0.000 0.214 82 A C 2.187 179.734 177.584 -0.062 0.000 1.192 82 A CA 1.634 53.613 52.037 -0.096 0.000 0.611 82 A CB -0.941 17.980 19.000 -0.132 0.000 0.832 82 A HN 0.334 nan 8.150 nan 0.000 0.442 83 V N -0.197 119.669 119.914 -0.080 0.000 2.255 83 V HA -0.246 3.874 4.120 0.000 0.000 0.247 83 V C 2.591 178.633 176.094 -0.086 0.000 1.051 83 V CA 2.103 64.338 62.300 -0.107 0.000 1.018 83 V CB -0.908 30.793 31.823 -0.204 0.000 0.641 83 V HN 0.356 nan 8.190 nan 0.000 0.445 84 V N 0.379 120.263 119.914 -0.050 0.000 2.343 84 V HA -0.252 3.868 4.120 0.000 0.000 0.247 84 V C 2.654 178.755 176.094 0.013 0.000 1.051 84 V CA 1.976 64.270 62.300 -0.010 0.000 1.036 84 V CB -1.168 30.687 31.823 0.052 0.000 0.654 84 V HN 0.574 nan 8.190 nan 0.000 0.451 85 A N -0.710 122.126 122.820 0.028 0.000 2.178 85 A HA -0.211 4.109 4.320 0.000 0.000 0.218 85 A C 2.103 179.694 177.584 0.011 0.000 1.157 85 A CA 1.889 53.948 52.037 0.036 0.000 0.689 85 A CB -0.357 18.666 19.000 0.039 0.000 0.787 85 A HN 0.573 nan 8.150 nan 0.000 0.465 86 E N -0.330 119.869 120.200 -0.002 0.000 2.045 86 E HA -0.077 4.273 4.350 0.000 0.000 0.190 86 E C 2.327 178.927 176.600 0.002 0.000 0.968 86 E CA 1.839 58.238 56.400 -0.002 0.000 0.813 86 E CB -0.429 29.269 29.700 -0.002 0.000 0.780 86 E HN 0.604 nan 8.360 nan 0.000 0.455 87 T N -0.884 113.668 114.554 -0.004 0.000 2.788 87 T HA -0.157 4.193 4.350 0.000 0.000 0.268 87 T C 1.767 176.467 174.700 -0.001 0.000 1.044 87 T CA 1.050 63.149 62.100 -0.002 0.000 1.139 87 T CB -0.257 68.599 68.868 -0.020 0.000 0.867 87 T HN 0.007 nan 8.240 nan 0.000 0.454 88 Q N 0.944 120.745 119.800 0.002 0.000 2.119 88 Q HA -0.026 4.315 4.340 0.000 0.000 0.201 88 Q C 2.372 178.382 176.000 0.017 0.000 0.972 88 Q CA 1.180 56.999 55.803 0.027 0.000 0.847 88 Q CB -0.359 28.412 28.738 0.054 0.000 0.903 88 Q HN 0.630 nan 8.270 nan 0.000 0.433 89 K N 0.870 121.267 120.400 -0.004 0.000 2.147 89 K HA -0.098 4.222 4.320 0.000 0.000 0.205 89 K C 0.872 177.471 176.600 -0.001 0.000 1.049 89 K CA 0.846 57.123 56.287 -0.016 0.000 0.936 89 K CB 0.139 32.632 32.500 -0.013 0.000 0.722 89 K HN 0.148 nan 8.250 nan 0.000 0.446 90 N N 0.377 119.081 118.700 0.008 0.000 2.370 90 N HA 0.001 4.742 4.740 0.000 0.000 0.198 90 N C 0.412 175.933 175.510 0.020 0.000 1.156 90 N CA 0.903 53.959 53.050 0.011 0.000 0.839 90 N CB 0.603 39.096 38.487 0.009 0.000 0.989 90 N HN 0.406 nan 8.380 nan 0.000 0.468 91 G N 1.580 110.401 108.800 0.034 0.000 2.246 91 G HA2 -0.283 3.677 3.960 0.000 0.000 0.273 91 G HA3 -0.283 3.677 3.960 0.000 0.000 0.273 91 G C 0.293 175.214 174.900 0.035 0.000 1.055 91 G CA 0.959 46.094 45.100 0.058 0.000 0.851 91 G HN 0.509 nan 8.290 nan 0.000 0.500 92 T N -2.094 112.468 114.554 0.014 0.000 2.952 92 T HA 0.753 5.103 4.350 0.000 0.000 0.286 92 T C 0.408 175.082 174.700 -0.044 0.000 1.024 92 T CA -1.090 60.995 62.100 -0.025 0.000 1.029 92 T CB 2.044 70.893 68.868 -0.032 0.000 1.094 92 T HN 0.481 nan 8.240 nan 0.000 0.515 93 I N 3.085 123.601 120.570 -0.090 0.000 2.371 93 I HA 0.264 4.434 4.170 0.000 0.000 0.290 93 I C 0.804 176.876 176.117 -0.076 0.000 1.028 93 I CA -0.590 60.661 61.300 -0.082 0.000 1.345 93 I CB 1.381 39.339 38.000 -0.070 0.000 1.407 93 I HN 0.849 nan 8.210 nan 0.000 0.501 94 S N 6.114 121.769 115.700 -0.076 0.000 2.499 94 S HA 0.587 5.058 4.470 0.000 0.000 0.279 94 S C -0.505 174.097 174.600 0.003 0.000 1.219 94 S CA -0.718 57.453 58.200 -0.048 0.000 1.062 94 S CB 1.575 64.740 63.200 -0.059 0.000 0.978 94 S HN 0.328 nan 8.310 nan 0.000 0.489 95 V N 4.003 123.928 119.914 0.020 0.000 2.376 95 V HA 0.356 4.476 4.120 0.000 0.000 0.287 95 V C -0.484 175.640 176.094 0.050 0.000 1.015 95 V CA -0.726 61.612 62.300 0.064 0.000 0.834 95 V CB 1.514 33.392 31.823 0.092 0.000 1.001 95 V HN 0.860 nan 8.190 nan 0.000 0.428 96 V N 6.678 126.631 119.914 0.064 0.000 2.370 96 V HA 0.425 4.545 4.120 0.000 0.000 0.279 96 V C 0.003 176.143 176.094 0.076 0.000 1.029 96 V CA -0.438 61.908 62.300 0.077 0.000 0.870 96 V CB 1.573 33.464 31.823 0.113 0.000 0.984 96 V HN 0.626 nan 8.190 nan 0.000 0.451 97 L N 5.349 126.617 121.223 0.076 0.000 2.257 97 L HA 0.571 4.911 4.340 0.000 0.000 0.290 97 L C 1.095 178.023 176.870 0.096 0.000 1.044 97 L CA -0.087 54.795 54.840 0.070 0.000 0.810 97 L CB 0.938 43.033 42.059 0.059 0.000 1.193 97 L HN 0.759 nan 8.230 nan 0.000 0.425 98 G N 1.812 110.664 108.800 0.086 0.000 2.504 98 G HA2 0.722 4.682 3.960 0.000 0.000 0.257 98 G HA3 0.722 4.682 3.960 0.000 0.000 0.257 98 G C 0.021 174.986 174.900 0.107 0.000 1.451 98 G CA 0.156 45.324 45.100 0.112 0.000 1.059 98 G HN 0.917 nan 8.290 nan 0.000 0.550 99 G N -1.399 107.467 108.800 0.109 0.000 2.361 99 G HA2 0.423 4.383 3.960 0.000 0.000 0.331 99 G HA3 0.423 4.383 3.960 0.000 0.000 0.331 99 G C -1.044 173.936 174.900 0.133 0.000 1.324 99 G CA 0.074 45.257 45.100 0.138 0.000 0.984 99 G HN 1.111 nan 8.290 nan 0.000 0.586 100 D N -1.885 118.604 120.400 0.148 0.000 2.344 100 D HA 0.317 4.957 4.640 0.000 0.000 0.244 100 D C 1.037 177.513 176.300 0.292 0.000 1.134 100 D CA -0.265 53.848 54.000 0.188 0.000 0.930 100 D CB 0.687 41.571 40.800 0.141 0.000 1.175 100 D HN 0.628 nan 8.370 nan 0.000 0.437 101 H N -0.607 118.604 119.070 0.235 0.000 2.566 101 H HA -0.120 4.436 4.556 0.000 0.000 0.285 101 H C 1.430 176.918 175.328 0.267 0.000 1.041 101 H CA 0.593 56.782 56.048 0.235 0.000 1.207 101 H CB 0.360 30.281 29.762 0.266 0.000 1.353 101 H HN 0.514 nan 8.280 nan 0.000 0.604 102 S N -0.403 115.527 115.700 0.382 0.000 2.453 102 S HA -0.115 4.356 4.470 0.000 0.000 0.231 102 S C 1.840 176.573 174.600 0.221 0.000 1.005 102 S CA 0.461 58.824 58.200 0.271 0.000 0.949 102 S CB -0.020 63.343 63.200 0.271 0.000 0.774 102 S HN 0.315 nan 8.310 nan 0.000 0.510 103 M N 1.558 121.302 119.600 0.240 0.000 2.686 103 M HA 0.270 4.750 4.480 0.000 0.000 0.246 103 M C 2.217 178.644 176.300 0.213 0.000 1.096 103 M CA 0.561 55.958 55.300 0.160 0.000 1.076 103 M CB -1.767 30.921 32.600 0.148 0.000 1.504 103 M HN 0.560 nan 8.290 nan 0.000 0.524 104 A N 0.578 123.570 122.820 0.286 0.000 2.015 104 A HA -0.081 4.239 4.320 0.000 0.000 0.219 104 A C 2.227 179.955 177.584 0.240 0.000 1.163 104 A CA 0.915 53.136 52.037 0.306 0.000 0.646 104 A CB -0.603 18.621 19.000 0.373 0.000 0.806 104 A HN 0.446 nan 8.150 nan 0.000 0.448 105 I N -0.342 120.350 120.570 0.203 0.000 2.127 105 I HA -0.242 3.929 4.170 0.000 0.000 0.241 105 I C 2.656 178.911 176.117 0.229 0.000 1.075 105 I CA 1.473 62.871 61.300 0.163 0.000 1.334 105 I CB -0.589 37.469 38.000 0.097 0.000 1.040 105 I HN 0.396 nan 8.210 nan 0.000 0.405 106 G N -0.875 108.090 108.800 0.275 0.000 2.464 106 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 106 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 106 G C 1.740 176.770 174.900 0.217 0.000 1.138 106 G CA 0.842 46.135 45.100 0.322 0.000 0.793 106 G HN 0.390 nan 8.290 nan 0.000 0.539 107 S N 0.148 115.966 115.700 0.196 0.000 2.371 107 S HA 0.017 4.487 4.470 0.000 0.000 0.224 107 S C 2.336 177.038 174.600 0.171 0.000 1.029 107 S CA 0.770 59.095 58.200 0.208 0.000 0.978 107 S CB -0.220 63.143 63.200 0.272 0.000 0.833 107 S HN 0.331 nan 8.310 nan 0.000 0.466 108 I N 0.916 121.513 120.570 0.045 0.000 2.500 108 I HA -0.051 4.119 4.170 0.000 0.000 0.252 108 I C 2.558 178.701 176.117 0.044 0.000 1.142 108 I CA 0.624 61.843 61.300 -0.136 0.000 1.451 108 I CB -0.399 37.485 38.000 -0.193 0.000 1.093 108 I HN 0.279 nan 8.210 nan 0.000 0.430 109 S N 1.075 116.853 115.700 0.130 0.000 2.348 109 S HA -0.138 4.332 4.470 0.000 0.000 0.221 109 S C 2.175 176.889 174.600 0.189 0.000 1.033 109 S CA 1.606 59.913 58.200 0.177 0.000 1.010 109 S CB -0.807 62.581 63.200 0.313 0.000 0.891 109 S HN 0.612 nan 8.310 nan 0.000 0.442 110 G N 0.442 109.363 108.800 0.201 0.000 2.440 110 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 110 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 110 G C 1.162 176.180 174.900 0.196 0.000 1.154 110 G CA 1.241 46.439 45.100 0.162 0.000 0.767 110 G HN 0.682 nan 8.290 nan 0.000 0.552 111 H N 0.556 119.687 119.070 0.103 0.000 2.353 111 H HA 0.014 4.570 4.556 0.000 0.000 0.300 111 H C 2.805 178.209 175.328 0.128 0.000 1.090 111 H CA 0.925 57.057 56.048 0.140 0.000 1.327 111 H CB 0.083 29.953 29.762 0.181 0.000 1.383 111 H HN 0.359 nan 8.280 nan 0.000 0.508 112 A N 1.028 123.926 122.820 0.130 0.000 2.019 112 A HA -0.147 4.174 4.320 0.000 0.000 0.219 112 A C 2.376 180.001 177.584 0.068 0.000 1.164 112 A CA 1.116 53.179 52.037 0.042 0.000 0.644 112 A CB -0.397 18.610 19.000 0.012 0.000 0.805 112 A HN 0.447 nan 8.150 nan 0.000 0.449 113 R N -0.734 119.819 120.500 0.088 0.000 2.091 113 R HA -0.109 4.232 4.340 0.000 0.000 0.238 113 R C 1.876 178.187 176.300 0.018 0.000 1.136 113 R CA 1.676 57.812 56.100 0.059 0.000 0.959 113 R CB -0.388 29.954 30.300 0.071 0.000 0.856 113 R HN 0.434 nan 8.270 nan 0.000 0.437 114 V N -0.931 118.987 119.914 0.007 0.000 2.599 114 V HA -0.087 4.033 4.120 0.000 0.000 0.245 114 V C 0.206 176.122 176.094 -0.297 0.000 1.046 114 V CA 1.183 63.393 62.300 -0.150 0.000 1.065 114 V CB -0.272 31.434 31.823 -0.196 0.000 0.703 114 V HN 0.310 nan 8.190 nan 0.000 0.464 115 H N 0.752 119.885 119.070 0.105 0.000 2.541 115 H HA 0.262 4.818 4.556 0.000 0.000 0.246 115 H C -1.841 173.481 175.328 -0.011 0.000 1.341 115 H CA -1.564 54.517 56.048 0.055 0.000 1.469 115 H CB 1.137 30.951 29.762 0.086 0.000 1.472 115 H HN 0.137 nan 8.280 nan 0.000 0.503 116 P HA -0.154 nan 4.420 nan 0.000 0.225 116 P C 0.448 177.761 177.300 0.021 0.000 1.148 116 P CA 1.066 64.186 63.100 0.033 0.000 0.779 116 P CB 0.489 32.203 31.700 0.024 0.000 0.780 117 D N -0.302 120.121 120.400 0.039 0.000 2.388 117 D HA 0.058 4.698 4.640 0.000 0.000 0.221 117 D C 0.803 177.101 176.300 -0.002 0.000 1.133 117 D CA -0.433 53.576 54.000 0.015 0.000 0.831 117 D CB -0.770 40.043 40.800 0.023 0.000 0.962 117 D HN 0.107 nan 8.370 nan 0.000 0.502 118 L N 0.515 121.724 121.223 -0.024 0.000 2.464 118 L HA 0.428 4.768 4.340 0.000 0.000 0.264 118 L C 0.297 177.149 176.870 -0.031 0.000 1.199 118 L CA -1.559 53.245 54.840 -0.060 0.000 0.818 118 L CB 0.212 42.150 42.059 -0.202 0.000 1.102 118 L HN 0.198 nan 8.230 nan 0.000 0.473 119 C N -0.051 119.252 119.300 0.005 0.000 2.779 119 C HA 0.964 5.424 4.460 0.000 0.000 0.314 119 C C -0.068 174.976 174.990 0.090 0.000 1.231 119 C CA -0.864 58.177 59.018 0.037 0.000 1.652 119 C CB 1.070 28.840 27.740 0.049 0.000 2.198 119 C HN 0.811 nan 8.230 nan 0.000 0.483 120 V N 2.087 122.061 119.914 0.100 0.000 2.628 120 V HA 0.572 4.692 4.120 0.000 0.000 0.306 120 V C -0.240 175.939 176.094 0.142 0.000 1.045 120 V CA -0.453 61.945 62.300 0.163 0.000 0.905 120 V CB 1.746 33.680 31.823 0.185 0.000 0.997 120 V HN 0.851 nan 8.190 nan 0.000 0.436 121 I N 3.383 124.056 120.570 0.171 0.000 2.420 121 I HA 0.285 4.456 4.170 0.000 0.000 0.282 121 I C -1.035 175.175 176.117 0.156 0.000 1.019 121 I CA -0.194 61.182 61.300 0.127 0.000 1.130 121 I CB 1.373 39.434 38.000 0.102 0.000 1.262 121 I HN 0.656 nan 8.210 nan 0.000 0.454 122 W N 8.277 129.532 121.300 -0.076 0.000 2.288 122 W HA 0.472 5.132 4.660 0.000 0.000 0.325 122 W C -1.375 175.142 176.519 -0.003 0.000 1.019 122 W CA -0.467 56.860 57.345 -0.030 0.000 1.403 122 W CB 1.447 30.814 29.460 -0.154 0.000 1.226 122 W HN 0.091 nan 8.180 nan 0.000 0.391 123 V N 7.152 126.967 119.914 -0.165 0.000 2.383 123 V HA 0.339 4.459 4.120 0.000 0.000 0.275 123 V C 0.033 175.996 176.094 -0.219 0.000 1.036 123 V CA 0.159 62.275 62.300 -0.308 0.000 0.889 123 V CB 1.241 32.478 31.823 -0.977 0.000 0.985 123 V HN 0.504 nan 8.190 nan 0.000 0.459 124 D N 3.128 123.568 120.400 0.067 0.000 2.764 124 D HA 0.441 5.081 4.640 0.000 0.000 0.293 124 D C 0.133 176.506 176.300 0.121 0.000 1.287 124 D CA 0.114 54.224 54.000 0.183 0.000 0.768 124 D CB 2.175 43.294 40.800 0.530 0.000 1.288 124 D HN 0.419 nan 8.370 nan 0.000 0.426 125 A N 0.161 122.977 122.820 -0.007 0.000 2.303 125 A HA 0.279 4.599 4.320 0.000 0.000 0.217 125 A C 0.050 177.362 177.584 -0.453 0.000 1.205 125 A CA 0.676 52.560 52.037 -0.255 0.000 0.875 125 A CB -0.187 18.579 19.000 -0.390 0.000 0.910 125 A HN 0.485 nan 8.150 nan 0.000 0.501 126 H N -2.390 116.767 119.070 0.145 0.000 2.771 126 H HA 0.479 5.035 4.556 0.000 0.000 0.367 126 H C 1.273 176.616 175.328 0.024 0.000 1.172 126 H CA 0.015 56.104 56.048 0.069 0.000 1.186 126 H CB 1.310 31.117 29.762 0.075 0.000 1.790 126 H HN 0.098 nan 8.280 nan 0.000 0.556 127 T N -2.018 112.497 114.554 -0.064 0.000 2.866 127 T HA 0.039 4.389 4.350 0.000 0.000 0.250 127 T C 0.382 174.942 174.700 -0.233 0.000 1.033 127 T CA 0.383 62.228 62.100 -0.424 0.000 1.145 127 T CB -0.290 68.226 68.868 -0.587 0.000 0.866 127 T HN 0.804 nan 8.240 nan 0.000 0.434 128 N N 0.462 119.085 118.700 -0.127 0.000 2.771 128 N HA -0.131 4.609 4.740 0.000 0.000 0.249 128 N C -0.553 174.851 175.510 -0.176 0.000 1.069 128 N CA 0.388 53.366 53.050 -0.120 0.000 0.688 128 N CB -1.142 37.325 38.487 -0.034 0.000 0.928 128 N HN 0.488 nan 8.380 nan 0.000 0.551 129 I N -0.451 120.029 120.570 -0.151 0.000 3.621 129 I HA 0.174 4.344 4.170 0.000 0.000 0.325 129 I C -0.280 175.779 176.117 -0.096 0.000 1.554 129 I CA -0.200 61.021 61.300 -0.132 0.000 1.053 129 I CB 0.203 38.115 38.000 -0.146 0.000 1.302 129 I HN 0.153 nan 8.210 nan 0.000 0.518 130 N N 1.688 120.338 118.700 -0.084 0.000 2.518 130 N HA 0.175 4.915 4.740 0.000 0.000 0.266 130 N C 0.126 175.576 175.510 -0.100 0.000 1.196 130 N CA 0.407 53.414 53.050 -0.071 0.000 0.947 130 N CB 1.059 39.511 38.487 -0.058 0.000 1.098 130 N HN 0.326 nan 8.380 nan 0.000 0.450 131 T N -0.737 113.755 114.554 -0.104 0.000 2.934 131 T HA 0.361 4.712 4.350 0.000 0.000 0.283 131 T C -1.850 172.719 174.700 -0.219 0.000 1.005 131 T CA -1.809 60.165 62.100 -0.210 0.000 1.041 131 T CB 1.789 70.644 68.868 -0.022 0.000 1.042 131 T HN 0.141 nan 8.240 nan 0.000 0.505 132 P HA -0.036 nan 4.420 nan 0.000 0.219 132 P C 1.214 178.476 177.300 -0.063 0.000 1.144 132 P CA 0.967 63.963 63.100 -0.174 0.000 0.806 132 P CB -0.064 31.521 31.700 -0.192 0.000 0.771 133 L N -1.998 119.193 121.223 -0.054 0.000 2.375 133 L HA 0.030 4.370 4.340 0.000 0.000 0.215 133 L C 2.043 178.896 176.870 -0.029 0.000 1.108 133 L CA 1.581 56.408 54.840 -0.022 0.000 0.830 133 L CB -0.970 41.093 42.059 0.006 0.000 0.959 133 L HN 0.098 nan 8.230 nan 0.000 0.457 134 T N -4.586 109.947 114.554 -0.035 0.000 3.040 134 T HA 0.047 4.397 4.350 0.000 0.000 0.250 134 T C 0.887 175.569 174.700 -0.029 0.000 1.058 134 T CA -0.120 61.961 62.100 -0.031 0.000 0.988 134 T CB -0.495 68.358 68.868 -0.025 0.000 0.993 134 T HN 0.167 nan 8.240 nan 0.000 0.519 135 T N 1.343 115.880 114.554 -0.029 0.000 2.916 135 T HA 0.315 4.665 4.350 0.000 0.000 0.303 135 T C 1.029 175.723 174.700 -0.010 0.000 1.025 135 T CA -0.503 61.587 62.100 -0.017 0.000 1.142 135 T CB 1.353 70.217 68.868 -0.006 0.000 0.947 135 T HN 0.107 nan 8.240 nan 0.000 0.544 136 S N 1.351 117.049 115.700 -0.004 0.000 2.478 136 S HA 0.126 4.596 4.470 0.000 0.000 0.222 136 S C 1.103 175.708 174.600 0.007 0.000 1.008 136 S CA -0.054 58.145 58.200 -0.002 0.000 0.928 136 S CB 0.003 63.203 63.200 -0.000 0.000 0.781 136 S HN 0.956 nan 8.310 nan 0.000 0.518 137 S N -0.169 115.541 115.700 0.017 0.000 2.568 137 S HA 0.668 5.139 4.470 0.000 0.000 0.293 137 S C 0.640 175.264 174.600 0.040 0.000 1.089 137 S CA -0.507 57.711 58.200 0.030 0.000 0.945 137 S CB 1.615 64.842 63.200 0.046 0.000 1.077 137 S HN 0.130 nan 8.310 nan 0.000 0.485 138 G N 0.987 109.815 108.800 0.047 0.000 3.026 138 G HA2 0.073 4.033 3.960 0.000 0.000 0.208 138 G HA3 0.073 4.033 3.960 0.000 0.000 0.208 138 G C 0.021 174.973 174.900 0.088 0.000 1.169 138 G CA -0.486 44.652 45.100 0.063 0.000 0.788 138 G HN 0.685 nan 8.290 nan 0.000 0.533 139 N N 0.877 119.640 118.700 0.104 0.000 2.440 139 N HA 0.077 4.817 4.740 0.000 0.000 0.265 139 N C 1.243 176.874 175.510 0.201 0.000 1.239 139 N CA -0.033 53.119 53.050 0.171 0.000 0.909 139 N CB 1.758 40.396 38.487 0.252 0.000 1.066 139 N HN 0.057 nan 8.380 nan 0.000 0.474 140 L N 1.803 123.140 121.223 0.189 0.000 2.217 140 L HA -0.140 4.200 4.340 0.000 0.000 0.211 140 L C 2.047 179.029 176.870 0.188 0.000 1.107 140 L CA 0.835 55.763 54.840 0.147 0.000 0.783 140 L CB -0.417 41.708 42.059 0.109 0.000 0.919 140 L HN 0.732 nan 8.230 nan 0.000 0.442 141 H N -1.781 117.344 119.070 0.092 0.000 2.518 141 H HA -0.074 4.482 4.556 0.000 0.000 0.292 141 H C 1.674 177.077 175.328 0.126 0.000 1.068 141 H CA 0.908 57.037 56.048 0.135 0.000 1.275 141 H CB -0.206 29.636 29.762 0.134 0.000 1.375 141 H HN 0.208 nan 8.280 nan 0.000 0.563 142 G N -0.296 108.362 108.800 -0.237 0.000 3.434 142 G HA2 0.094 4.054 3.960 0.000 0.000 0.258 142 G HA3 0.094 4.054 3.960 0.000 0.000 0.258 142 G C 0.621 175.470 174.900 -0.085 0.000 1.128 142 G CA -0.270 44.667 45.100 -0.272 0.000 0.792 142 G HN 0.514 nan 8.290 nan 0.000 0.539 143 Q N -0.705 119.095 119.800 0.000 0.000 2.140 143 Q HA 0.082 4.422 4.340 0.000 0.000 0.227 143 Q C -1.318 174.760 176.000 0.130 0.000 0.798 143 Q CA -0.770 55.065 55.803 0.053 0.000 0.987 143 Q CB 0.922 29.740 28.738 0.133 0.000 1.161 143 Q HN 0.201 nan 8.270 nan 0.000 0.480 144 P HA -0.255 nan 4.420 nan 0.000 0.218 144 P C 1.396 178.736 177.300 0.067 0.000 1.165 144 P CA 1.508 64.661 63.100 0.090 0.000 0.922 144 P CB 0.042 31.829 31.700 0.145 0.000 0.794 145 V N -0.615 119.219 119.914 -0.134 0.000 2.720 145 V HA -0.237 3.884 4.120 0.000 0.000 0.256 145 V C 2.421 178.479 176.094 -0.061 0.000 1.082 145 V CA 1.929 64.114 62.300 -0.192 0.000 1.101 145 V CB -1.869 29.720 31.823 -0.390 0.000 0.693 145 V HN 0.134 nan 8.190 nan 0.000 0.479 146 A N -0.071 122.739 122.820 -0.017 0.000 1.902 146 A HA -0.148 4.172 4.320 0.000 0.000 0.217 146 A C 1.954 179.535 177.584 -0.004 0.000 1.181 146 A CA 1.672 53.686 52.037 -0.038 0.000 0.623 146 A CB -0.654 18.257 19.000 -0.148 0.000 0.818 146 A HN 0.486 nan 8.150 nan 0.000 0.443 147 F N -0.219 119.707 119.950 -0.040 0.000 2.407 147 F HA 0.040 4.568 4.527 0.000 0.000 0.299 147 F C 1.909 177.679 175.800 -0.051 0.000 1.097 147 F CA 0.831 58.813 58.000 -0.030 0.000 1.422 147 F CB -0.244 38.646 39.000 -0.182 0.000 1.067 147 F HN 0.097 nan 8.300 nan 0.000 0.539 148 L N -1.011 120.276 121.223 0.107 0.000 2.168 148 L HA 0.043 4.383 4.340 0.000 0.000 0.203 148 L C 1.001 177.862 176.870 -0.014 0.000 1.078 148 L CA 0.102 54.962 54.840 0.032 0.000 0.780 148 L CB -0.450 41.623 42.059 0.023 0.000 0.939 148 L HN -0.079 nan 8.230 nan 0.000 0.451 149 L N 0.595 121.796 121.223 -0.037 0.000 2.492 149 L HA -0.087 4.253 4.340 0.000 0.000 0.280 149 L C 1.416 178.245 176.870 -0.069 0.000 1.240 149 L CA 0.362 55.167 54.840 -0.058 0.000 0.831 149 L CB 0.392 42.409 42.059 -0.071 0.000 1.100 149 L HN 0.158 nan 8.230 nan 0.000 0.505 150 K N 1.130 121.489 120.400 -0.068 0.000 2.128 150 K HA -0.064 4.256 4.320 0.000 0.000 0.202 150 K C 1.667 178.210 176.600 -0.095 0.000 1.050 150 K CA 0.713 56.955 56.287 -0.076 0.000 0.966 150 K CB 0.132 32.597 32.500 -0.058 0.000 0.759 150 K HN 0.479 nan 8.250 nan 0.000 0.454 151 E N 0.881 121.028 120.200 -0.088 0.000 2.209 151 E HA -0.140 4.210 4.350 0.000 0.000 0.196 151 E C 0.576 177.103 176.600 -0.122 0.000 0.993 151 E CA 0.800 57.143 56.400 -0.094 0.000 0.819 151 E CB 0.033 29.684 29.700 -0.082 0.000 0.745 151 E HN 0.003 nan 8.360 nan 0.000 0.477 152 L N 0.702 121.839 121.223 -0.143 0.000 2.928 152 L HA 0.166 4.507 4.340 0.000 0.000 0.236 152 L C -0.047 176.612 176.870 -0.353 0.000 1.290 152 L CA -0.025 54.695 54.840 -0.200 0.000 1.099 152 L CB -0.448 41.526 42.059 -0.142 0.000 1.437 152 L HN -0.169 nan 8.230 nan 0.000 0.493 153 K N -0.083 120.147 120.400 -0.284 0.000 2.227 153 K HA 0.531 4.851 4.320 0.000 0.000 0.280 153 K C 1.221 177.623 176.600 -0.330 0.000 1.041 153 K CA 0.588 56.682 56.287 -0.321 0.000 0.905 153 K CB 0.626 33.012 32.500 -0.190 0.000 1.068 153 K HN 0.220 nan 8.250 nan 0.000 0.470 154 G N 3.884 112.425 108.800 -0.432 0.000 2.162 154 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 154 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 154 G C 0.490 175.219 174.900 -0.284 0.000 0.976 154 G CA 0.425 45.345 45.100 -0.301 0.000 0.655 154 G HN 0.611 nan 8.290 nan 0.000 0.533 155 K N -0.452 119.706 120.400 -0.403 0.000 2.444 155 K HA 0.331 4.651 4.320 0.000 0.000 0.193 155 K C 0.369 176.892 176.600 -0.128 0.000 1.024 155 K CA 0.654 56.803 56.287 -0.229 0.000 1.077 155 K CB -0.040 32.347 32.500 -0.187 0.000 0.833 155 K HN 0.850 nan 8.250 nan 0.000 0.517 156 F N -0.258 119.633 119.950 -0.098 0.000 2.665 156 F HA 0.472 4.999 4.527 0.000 0.000 0.308 156 F C -3.024 172.743 175.800 -0.055 0.000 1.112 156 F CA -3.636 54.312 58.000 -0.087 0.000 0.972 156 F CB 0.121 39.028 39.000 -0.155 0.000 1.295 156 F HN -0.238 nan 8.300 nan 0.000 0.440 157 P HA 0.052 nan 4.420 nan 0.000 0.267 157 P C -0.660 176.796 177.300 0.260 0.000 1.200 157 P CA 0.085 63.350 63.100 0.275 0.000 0.772 157 P CB 0.819 32.740 31.700 0.368 0.000 0.855 158 D N 0.895 121.376 120.400 0.135 0.000 2.424 158 D HA 0.117 4.757 4.640 0.000 0.000 0.244 158 D C 0.139 176.308 176.300 -0.220 0.000 1.134 158 D CA 0.179 54.202 54.000 0.038 0.000 0.881 158 D CB 0.842 41.660 40.800 0.031 0.000 1.191 158 D HN 0.037 nan 8.370 nan 0.000 0.445 159 V N 3.893 123.687 119.914 -0.200 0.000 2.532 159 V HA 0.230 4.350 4.120 0.000 0.000 0.295 159 V C -2.107 173.920 176.094 -0.112 0.000 1.041 159 V CA -1.854 60.180 62.300 -0.444 0.000 0.926 159 V CB 1.517 33.279 31.823 -0.102 0.000 0.992 159 V HN 0.370 nan 8.190 nan 0.000 0.457 160 P HA 0.235 nan 4.420 nan 0.000 0.260 160 P C 0.855 178.159 177.300 0.007 0.000 1.207 160 P CA 1.329 64.402 63.100 -0.045 0.000 0.780 160 P CB 0.215 31.906 31.700 -0.016 0.000 0.789 161 G N 2.000 110.784 108.800 -0.027 0.000 2.201 161 G HA2 -0.263 3.697 3.960 0.000 0.000 0.212 161 G HA3 -0.263 3.697 3.960 0.000 0.000 0.212 161 G C 0.413 175.141 174.900 -0.287 0.000 0.994 161 G CA -0.487 44.512 45.100 -0.168 0.000 0.644 161 G HN 0.431 nan 8.290 nan 0.000 0.508 162 F N 2.035 121.992 119.950 0.012 0.000 2.654 162 F HA 0.256 4.783 4.527 0.000 0.000 0.303 162 F C 2.233 177.873 175.800 -0.267 0.000 1.099 162 F CA 0.733 58.611 58.000 -0.204 0.000 1.270 162 F CB 0.773 39.699 39.000 -0.124 0.000 1.024 162 F HN 0.210 nan 8.300 nan 0.000 0.548 163 S N 0.389 116.123 115.700 0.057 0.000 2.469 163 S HA -0.193 4.278 4.470 0.000 0.000 0.238 163 S C 1.778 176.410 174.600 0.053 0.000 0.998 163 S CA 0.781 59.013 58.200 0.054 0.000 0.957 163 S CB -0.866 62.384 63.200 0.083 0.000 0.764 163 S HN 0.709 nan 8.310 nan 0.000 0.514 164 W N 1.822 123.153 121.300 0.051 0.000 2.584 164 W HA 0.314 4.975 4.660 0.000 0.000 0.264 164 W C -0.224 176.334 176.519 0.065 0.000 1.264 164 W CA -0.431 56.936 57.345 0.035 0.000 1.306 164 W CB -0.960 28.499 29.460 -0.002 0.000 1.110 164 W HN -0.026 nan 8.180 nan 0.000 0.606 165 V N 3.280 122.722 119.914 -0.786 0.000 2.655 165 V HA 0.122 4.242 4.120 0.000 0.000 0.300 165 V C 0.289 176.261 176.094 -0.204 0.000 1.044 165 V CA 0.775 62.651 62.300 -0.707 0.000 1.095 165 V CB 0.922 32.322 31.823 -0.706 0.000 0.952 165 V HN -0.003 nan 8.190 nan 0.000 0.485 166 T N 6.511 121.003 114.554 -0.103 0.000 2.847 166 T HA 0.347 4.697 4.350 0.000 0.000 0.291 166 T C -2.623 172.060 174.700 -0.028 0.000 0.998 166 T CA -1.176 60.905 62.100 -0.032 0.000 0.967 166 T CB 1.561 70.439 68.868 0.017 0.000 0.954 166 T HN 0.422 nan 8.240 nan 0.000 0.441 167 P HA 0.047 nan 4.420 nan 0.000 0.256 167 P C 0.822 178.108 177.300 -0.023 0.000 1.189 167 P CA -0.134 62.946 63.100 -0.033 0.000 0.808 167 P CB -0.201 31.466 31.700 -0.056 0.000 0.793 168 C N 3.963 123.255 119.300 -0.013 0.000 2.527 168 C HA 0.253 4.713 4.460 0.000 0.000 0.280 168 C C 1.152 176.130 174.990 -0.020 0.000 1.353 168 C CA -0.228 58.785 59.018 -0.009 0.000 1.749 168 C CB -0.805 26.937 27.740 0.004 0.000 2.088 168 C HN 0.462 nan 8.230 nan 0.000 0.508 169 I N 1.752 122.306 120.570 -0.027 0.000 2.693 169 I HA 0.662 4.832 4.170 0.000 0.000 0.303 169 I C -0.207 175.887 176.117 -0.038 0.000 1.025 169 I CA -0.394 60.887 61.300 -0.032 0.000 1.086 169 I CB 1.582 39.563 38.000 -0.032 0.000 1.268 169 I HN 0.306 nan 8.210 nan 0.000 0.440 170 S N 3.542 119.220 115.700 -0.037 0.000 2.745 170 S HA 0.694 5.164 4.470 0.000 0.000 0.292 170 S C 1.179 175.759 174.600 -0.034 0.000 1.133 170 S CA -0.151 58.026 58.200 -0.039 0.000 0.998 170 S CB 1.456 64.634 63.200 -0.037 0.000 1.087 170 S HN 1.080 nan 8.310 nan 0.000 0.551 171 A N 0.655 123.456 122.820 -0.033 0.000 2.076 171 A HA -0.055 4.265 4.320 0.000 0.000 0.220 171 A C 1.852 179.453 177.584 0.028 0.000 1.160 171 A CA 1.182 53.208 52.037 -0.018 0.000 0.653 171 A CB -0.630 18.353 19.000 -0.028 0.000 0.801 171 A HN 0.647 nan 8.150 nan 0.000 0.455 172 K N 0.318 120.728 120.400 0.017 0.000 2.418 172 K HA 0.005 4.325 4.320 0.000 0.000 0.195 172 K C 0.176 176.774 176.600 -0.003 0.000 1.035 172 K CA 0.656 56.959 56.287 0.026 0.000 1.003 172 K CB -0.059 32.414 32.500 -0.044 0.000 0.793 172 K HN 0.517 nan 8.250 nan 0.000 0.494 173 D N 0.061 120.461 120.400 0.001 0.000 2.340 173 D HA 0.095 4.736 4.640 0.000 0.000 0.217 173 D C 0.270 176.588 176.300 0.029 0.000 1.081 173 D CA 0.032 54.031 54.000 -0.001 0.000 0.842 173 D CB 0.822 41.610 40.800 -0.019 0.000 0.934 173 D HN 0.144 nan 8.370 nan 0.000 0.511 174 I N 0.470 121.061 120.570 0.035 0.000 2.689 174 I HA 0.332 4.502 4.170 0.000 0.000 0.299 174 I C -1.583 174.506 176.117 -0.046 0.000 1.059 174 I CA -0.822 60.453 61.300 -0.041 0.000 1.055 174 I CB 2.462 40.352 38.000 -0.185 0.000 1.243 174 I HN -0.404 nan 8.210 nan 0.000 0.425 175 V N 6.703 126.554 119.914 -0.106 0.000 2.686 175 V HA 0.408 4.528 4.120 0.000 0.000 0.306 175 V C -1.283 174.734 176.094 -0.129 0.000 1.065 175 V CA -0.522 61.711 62.300 -0.112 0.000 0.894 175 V CB 1.850 33.656 31.823 -0.027 0.000 1.004 175 V HN 0.528 nan 8.190 nan 0.000 0.424 176 Y N 4.507 124.832 120.300 0.042 0.000 2.334 176 Y HA 0.731 5.282 4.550 0.000 0.000 0.328 176 Y C 0.209 176.189 175.900 0.133 0.000 1.130 176 Y CA -0.722 57.455 58.100 0.128 0.000 1.163 176 Y CB 1.643 40.164 38.460 0.102 0.000 1.207 176 Y HN 0.415 nan 8.280 nan 0.000 0.471 177 I N 1.421 122.188 120.570 0.329 0.000 2.548 177 I HA 0.453 4.623 4.170 0.000 0.000 0.287 177 I C 0.341 176.562 176.117 0.174 0.000 1.103 177 I CA -0.482 60.965 61.300 0.244 0.000 1.049 177 I CB 2.099 40.204 38.000 0.174 0.000 1.232 177 I HN 0.810 nan 8.210 nan 0.000 0.429 178 G N 5.084 113.979 108.800 0.158 0.000 2.179 178 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 178 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 178 G C 0.125 175.072 174.900 0.078 0.000 0.990 178 G CA -0.674 44.487 45.100 0.101 0.000 0.646 178 G HN 0.465 nan 8.290 nan 0.000 0.517 179 L N 0.217 121.503 121.223 0.104 0.000 2.543 179 L HA 0.331 4.671 4.340 0.000 0.000 0.285 179 L C 1.724 178.603 176.870 0.014 0.000 1.236 179 L CA 1.360 56.224 54.840 0.040 0.000 0.871 179 L CB 0.351 42.442 42.059 0.054 0.000 1.121 179 L HN 0.593 nan 8.230 nan 0.000 0.501 180 R N 0.075 120.549 120.500 -0.043 0.000 2.371 180 R HA 0.125 4.465 4.340 0.000 0.000 0.261 180 R C -0.721 175.551 176.300 -0.047 0.000 0.768 180 R CA -0.340 55.740 56.100 -0.033 0.000 0.992 180 R CB 0.192 30.477 30.300 -0.025 0.000 1.687 180 R HN 0.540 nan 8.270 nan 0.000 0.463 181 D N 1.436 121.794 120.400 -0.070 0.000 2.517 181 D HA 0.245 4.885 4.640 0.000 0.000 0.263 181 D C -1.382 174.948 176.300 0.051 0.000 1.233 181 D CA -0.263 53.738 54.000 0.002 0.000 0.849 181 D CB 1.650 42.473 40.800 0.039 0.000 1.261 181 D HN 0.074 nan 8.370 nan 0.000 0.516 182 V N 2.444 122.359 119.914 0.003 0.000 2.384 182 V HA 0.375 4.495 4.120 0.000 0.000 0.287 182 V C 0.394 176.486 176.094 -0.002 0.000 1.020 182 V CA -0.996 61.299 62.300 -0.008 0.000 0.850 182 V CB 1.624 33.420 31.823 -0.044 0.000 0.987 182 V HN 0.298 nan 8.190 nan 0.000 0.436 183 D N 5.850 126.255 120.400 0.009 0.000 2.362 183 D HA 0.133 4.773 4.640 0.000 0.000 0.238 183 D C -1.419 174.897 176.300 0.026 0.000 1.212 183 D CA -1.379 52.627 54.000 0.009 0.000 0.902 183 D CB 1.013 41.815 40.800 0.002 0.000 1.180 183 D HN 0.250 nan 8.370 nan 0.000 0.445 184 P HA -0.095 nan 4.420 nan 0.000 0.215 184 P C 1.380 178.734 177.300 0.091 0.000 1.157 184 P CA 1.536 64.669 63.100 0.057 0.000 0.868 184 P CB 0.141 31.853 31.700 0.020 0.000 0.788 185 G N 0.101 108.927 108.800 0.043 0.000 2.446 185 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 185 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 185 G C 1.439 176.382 174.900 0.072 0.000 1.168 185 G CA 0.790 45.918 45.100 0.047 0.000 0.771 185 G HN 0.287 nan 8.290 nan 0.000 0.551 186 E N -0.566 119.646 120.200 0.021 0.000 2.077 186 E HA -0.170 4.180 4.350 0.000 0.000 0.193 186 E C 2.181 178.749 176.600 -0.053 0.000 0.989 186 E CA 0.846 57.224 56.400 -0.037 0.000 0.800 186 E CB -0.352 29.303 29.700 -0.075 0.000 0.746 186 E HN 0.597 nan 8.360 nan 0.000 0.452 187 H N -0.219 118.797 119.070 -0.090 0.000 2.387 187 H HA -0.188 4.368 4.556 0.000 0.000 0.299 187 H C 2.063 177.342 175.328 -0.082 0.000 1.090 187 H CA 1.597 57.572 56.048 -0.121 0.000 1.332 187 H CB -0.032 29.686 29.762 -0.074 0.000 1.386 187 H HN 0.231 nan 8.280 nan 0.000 0.516 188 Y N 1.348 121.557 120.300 -0.152 0.000 2.145 188 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 188 Y C 2.575 178.352 175.900 -0.204 0.000 1.145 188 Y CA 1.814 59.809 58.100 -0.175 0.000 1.148 188 Y CB -0.631 37.781 38.460 -0.080 0.000 0.981 188 Y HN 0.120 nan 8.280 nan 0.000 0.507 189 I N 0.733 121.213 120.570 -0.150 0.000 2.127 189 I HA -0.349 3.821 4.170 0.000 0.000 0.241 189 I C 2.561 178.494 176.117 -0.306 0.000 1.075 189 I CA 2.218 63.386 61.300 -0.220 0.000 1.334 189 I CB -0.723 37.224 38.000 -0.088 0.000 1.040 189 I HN 0.426 nan 8.210 nan 0.000 0.405 190 I N -1.074 119.303 120.570 -0.321 0.000 2.361 190 I HA -0.218 3.952 4.170 0.000 0.000 0.251 190 I C 2.369 178.252 176.117 -0.390 0.000 1.133 190 I CA 1.452 62.542 61.300 -0.350 0.000 1.413 190 I CB -0.494 37.226 38.000 -0.467 0.000 1.073 190 I HN 0.087 nan 8.210 nan 0.000 0.424 191 K N 1.348 121.455 120.400 -0.489 0.000 2.025 191 K HA -0.033 4.287 4.320 0.000 0.000 0.207 191 K C 2.192 178.584 176.600 -0.348 0.000 1.049 191 K CA 1.915 57.948 56.287 -0.423 0.000 0.933 191 K CB -0.910 31.286 32.500 -0.507 0.000 0.714 191 K HN 0.396 nan 8.250 nan 0.000 0.438 192 T N 1.921 116.196 114.554 -0.464 0.000 2.746 192 T HA -0.084 4.266 4.350 0.000 0.000 0.267 192 T C 1.621 176.166 174.700 -0.258 0.000 1.039 192 T CA 0.947 62.795 62.100 -0.420 0.000 1.142 192 T CB -0.062 68.421 68.868 -0.642 0.000 0.866 192 T HN -0.041 nan 8.240 nan 0.000 0.444 193 L N 0.456 121.540 121.223 -0.232 0.000 2.591 193 L HA 0.354 4.694 4.340 0.000 0.000 0.228 193 L C 1.725 178.531 176.870 -0.107 0.000 1.133 193 L CA 0.428 55.179 54.840 -0.147 0.000 0.880 193 L CB -1.019 40.963 42.059 -0.129 0.000 1.033 193 L HN 0.446 nan 8.230 nan 0.000 0.450 194 G N 0.617 109.341 108.800 -0.126 0.000 2.295 194 G HA2 -0.291 3.669 3.960 0.000 0.000 0.287 194 G HA3 -0.291 3.669 3.960 0.000 0.000 0.287 194 G C 0.315 175.193 174.900 -0.037 0.000 1.055 194 G CA 0.065 45.121 45.100 -0.073 0.000 0.922 194 G HN 0.320 nan 8.290 nan 0.000 0.503 195 I N -0.224 120.307 120.570 -0.064 0.000 2.441 195 I HA 0.217 4.387 4.170 0.000 0.000 0.287 195 I C 0.877 177.010 176.117 0.027 0.000 1.049 195 I CA -0.739 60.555 61.300 -0.010 0.000 1.381 195 I CB 1.035 39.042 38.000 0.013 0.000 1.409 195 I HN 0.050 nan 8.210 nan 0.000 0.523 196 K N 7.379 127.737 120.400 -0.070 0.000 2.416 196 K HA 0.153 4.473 4.320 0.000 0.000 0.283 196 K C -1.129 175.406 176.600 -0.109 0.000 1.037 196 K CA 0.330 56.446 56.287 -0.285 0.000 0.995 196 K CB 0.191 32.115 32.500 -0.961 0.000 0.938 196 K HN 0.436 nan 8.250 nan 0.000 0.475 197 Y N 1.697 121.731 120.300 -0.443 0.000 2.609 197 Y HA 0.622 5.172 4.550 0.000 0.000 0.336 197 Y C -1.640 174.018 175.900 -0.405 0.000 1.129 197 Y CA -1.932 55.989 58.100 -0.298 0.000 1.040 197 Y CB 0.807 39.243 38.460 -0.040 0.000 1.310 197 Y HN 0.280 nan 8.280 nan 0.000 0.460 198 F N 2.195 122.118 119.950 -0.045 0.000 2.552 198 F HA 0.546 5.073 4.527 0.000 0.000 0.369 198 F C 0.339 176.127 175.800 -0.020 0.000 1.112 198 F CA -1.044 56.877 58.000 -0.132 0.000 1.129 198 F CB 1.227 40.181 39.000 -0.077 0.000 1.360 198 F HN 0.706 nan 8.300 nan 0.000 0.473 199 S N 2.119 117.892 115.700 0.122 0.000 2.634 199 S HA 0.219 4.689 4.470 0.000 0.000 0.261 199 S C 1.501 176.153 174.600 0.087 0.000 1.271 199 S CA -0.761 57.522 58.200 0.138 0.000 0.985 199 S CB 0.798 64.088 63.200 0.151 0.000 0.968 199 S HN 0.443 nan 8.310 nan 0.000 0.568 200 M N 1.314 120.953 119.600 0.065 0.000 2.260 200 M HA -0.093 4.387 4.480 0.000 0.000 0.261 200 M C 2.480 178.793 176.300 0.023 0.000 1.066 200 M CA 2.131 57.456 55.300 0.042 0.000 1.082 200 M CB -2.431 30.189 32.600 0.034 0.000 1.388 200 M HN 1.037 nan 8.290 nan 0.000 0.419 201 T N -1.467 113.100 114.554 0.022 0.000 2.867 201 T HA -0.118 4.232 4.350 0.000 0.000 0.268 201 T C 1.612 176.307 174.700 -0.008 0.000 1.057 201 T CA 1.487 63.591 62.100 0.006 0.000 1.136 201 T CB 0.037 68.911 68.868 0.009 0.000 0.874 201 T HN 0.252 nan 8.240 nan 0.000 0.466 202 E N 0.794 120.991 120.200 -0.004 0.000 2.107 202 E HA 0.040 4.390 4.350 0.000 0.000 0.191 202 E C 2.360 178.914 176.600 -0.077 0.000 0.982 202 E CA 0.840 57.226 56.400 -0.022 0.000 0.809 202 E CB -0.538 29.197 29.700 0.058 0.000 0.756 202 E HN 0.432 nan 8.360 nan 0.000 0.459 203 V N 1.617 121.496 119.914 -0.058 0.000 2.407 203 V HA -0.240 3.880 4.120 0.000 0.000 0.248 203 V C 1.480 177.531 176.094 -0.072 0.000 1.055 203 V CA 1.897 64.145 62.300 -0.088 0.000 1.049 203 V CB -0.456 31.346 31.823 -0.035 0.000 0.662 203 V HN 0.223 nan 8.190 nan 0.000 0.455 204 D N 0.065 120.441 120.400 -0.041 0.000 2.117 204 D HA -0.168 4.473 4.640 0.000 0.000 0.198 204 D C 2.160 178.433 176.300 -0.045 0.000 0.982 204 D CA 1.461 55.441 54.000 -0.034 0.000 0.828 204 D CB -0.160 40.629 40.800 -0.017 0.000 0.967 204 D HN 0.447 nan 8.370 nan 0.000 0.464 205 K N 0.556 120.927 120.400 -0.047 0.000 2.025 205 K HA -0.075 4.245 4.320 0.000 0.000 0.207 205 K C 2.175 178.735 176.600 -0.067 0.000 1.049 205 K CA 0.827 57.085 56.287 -0.048 0.000 0.933 205 K CB -0.009 32.467 32.500 -0.041 0.000 0.714 205 K HN 0.102 nan 8.250 nan 0.000 0.438 206 L N -0.486 120.677 121.223 -0.099 0.000 2.253 206 L HA 0.200 4.540 4.340 0.000 0.000 0.205 206 L C 0.723 177.514 176.870 -0.132 0.000 1.078 206 L CA 0.351 55.115 54.840 -0.126 0.000 0.805 206 L CB -0.036 41.906 42.059 -0.195 0.000 0.963 206 L HN 0.513 nan 8.230 nan 0.000 0.459 207 G N 0.226 108.942 108.800 -0.140 0.000 2.907 207 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 207 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 207 G C 0.008 174.795 174.900 -0.189 0.000 1.115 207 G CA -0.280 44.731 45.100 -0.148 0.000 0.760 207 G HN 0.016 nan 8.290 nan 0.000 0.620 208 I N 2.367 122.818 120.570 -0.197 0.000 2.399 208 I HA -0.017 4.153 4.170 0.000 0.000 0.254 208 I C 2.480 178.481 176.117 -0.192 0.000 1.146 208 I CA 3.214 64.403 61.300 -0.185 0.000 1.412 208 I CB -0.517 37.396 38.000 -0.146 0.000 1.076 208 I HN 0.948 nan 8.210 nan 0.000 0.432 209 G N -0.056 108.554 108.800 -0.317 0.000 2.459 209 G HA2 -0.352 3.609 3.960 0.000 0.000 0.217 209 G HA3 -0.352 3.609 3.960 0.000 0.000 0.217 209 G C 1.724 176.607 174.900 -0.029 0.000 1.183 209 G CA 1.021 46.016 45.100 -0.175 0.000 0.776 209 G HN 0.346 nan 8.290 nan 0.000 0.552 210 K N 0.269 120.608 120.400 -0.102 0.000 2.211 210 K HA 0.074 4.394 4.320 0.000 0.000 0.203 210 K C 2.430 178.915 176.600 -0.193 0.000 1.050 210 K CA 0.797 57.023 56.287 -0.102 0.000 0.945 210 K CB -0.523 31.910 32.500 -0.112 0.000 0.732 210 K HN 0.190 nan 8.250 nan 0.000 0.451 211 V N 0.612 120.335 119.914 -0.318 0.000 2.358 211 V HA -0.228 3.892 4.120 0.000 0.000 0.246 211 V C 2.228 178.112 176.094 -0.349 0.000 1.047 211 V CA 1.577 63.494 62.300 -0.638 0.000 1.035 211 V CB -0.400 31.014 31.823 -0.681 0.000 0.658 211 V HN 0.333 nan 8.190 nan 0.000 0.452 212 M N -0.704 118.799 119.600 -0.160 0.000 2.229 212 M HA -0.125 4.355 4.480 0.000 0.000 0.264 212 M C 2.090 178.294 176.300 -0.161 0.000 1.063 212 M CA 1.353 56.529 55.300 -0.208 0.000 1.114 212 M CB -1.193 31.366 32.600 -0.068 0.000 1.387 212 M HN 0.453 nan 8.290 nan 0.000 0.420 213 E N 0.464 120.676 120.200 0.020 0.000 2.051 213 E HA -0.198 4.153 4.350 0.000 0.000 0.192 213 E C 1.813 178.498 176.600 0.140 0.000 0.991 213 E CA 1.250 57.728 56.400 0.130 0.000 0.799 213 E CB 0.161 29.916 29.700 0.092 0.000 0.748 213 E HN 0.537 nan 8.360 nan 0.000 0.449 214 E N -0.703 119.551 120.200 0.090 0.000 2.152 214 E HA -0.124 4.226 4.350 0.000 0.000 0.192 214 E C 2.175 178.946 176.600 0.284 0.000 0.983 214 E CA 1.418 57.934 56.400 0.194 0.000 0.818 214 E CB 0.062 29.899 29.700 0.227 0.000 0.758 214 E HN 0.389 nan 8.360 nan 0.000 0.467 215 T N -0.980 113.721 114.554 0.245 0.000 2.821 215 T HA -0.115 4.235 4.350 0.000 0.000 0.267 215 T C 1.669 176.505 174.700 0.226 0.000 1.046 215 T CA 0.668 62.903 62.100 0.225 0.000 1.139 215 T CB -0.313 68.617 68.868 0.102 0.000 0.871 215 T HN -0.048 nan 8.240 nan 0.000 0.454 216 F N 3.048 123.109 119.950 0.186 0.000 2.084 216 F HA 0.040 4.567 4.527 0.000 0.000 0.296 216 F C 3.137 179.007 175.800 0.117 0.000 1.111 216 F CA 0.822 58.897 58.000 0.125 0.000 1.224 216 F CB -1.206 37.844 39.000 0.082 0.000 0.991 216 F HN 0.360 nan 8.300 nan 0.000 0.471 217 S N -0.929 114.965 115.700 0.323 0.000 2.419 217 S HA -0.278 4.192 4.470 0.000 0.000 0.233 217 S C 1.941 176.660 174.600 0.200 0.000 1.016 217 S CA 1.141 59.468 58.200 0.212 0.000 0.974 217 S CB -1.357 61.949 63.200 0.177 0.000 0.786 217 S HN 0.494 nan 8.310 nan 0.000 0.492 218 Y N 2.051 122.423 120.300 0.120 0.000 2.176 218 Y HA 0.238 4.788 4.550 0.000 0.000 0.291 218 Y C 1.915 177.857 175.900 0.070 0.000 1.122 218 Y CA 1.140 59.286 58.100 0.077 0.000 1.128 218 Y CB -0.308 38.187 38.460 0.058 0.000 1.005 218 Y HN 0.192 nan 8.280 nan 0.000 0.509 219 L N -0.438 120.845 121.223 0.100 0.000 2.270 219 L HA -0.024 4.317 4.340 0.000 0.000 0.210 219 L C 1.364 178.241 176.870 0.011 0.000 1.104 219 L CA 0.676 55.517 54.840 0.001 0.000 0.804 219 L CB -0.077 42.078 42.059 0.160 0.000 0.937 219 L HN 0.255 nan 8.230 nan 0.000 0.450 220 L N -1.772 119.494 121.223 0.072 0.000 2.858 220 L HA 0.289 4.629 4.340 0.000 0.000 0.251 220 L C 2.270 179.149 176.870 0.015 0.000 1.149 220 L CA 0.086 54.947 54.840 0.034 0.000 0.955 220 L CB -0.149 41.932 42.059 0.037 0.000 1.289 220 L HN 0.095 nan 8.230 nan 0.000 0.542 221 G N 1.069 109.882 108.800 0.023 0.000 2.529 221 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 221 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 221 G C 1.749 176.646 174.900 -0.005 0.000 1.177 221 G CA 0.850 45.961 45.100 0.018 0.000 0.773 221 G HN 0.254 nan 8.290 nan 0.000 0.573 222 R N -0.483 120.001 120.500 -0.026 0.000 2.048 222 R HA 0.140 4.480 4.340 0.000 0.000 0.224 222 R C 0.295 176.581 176.300 -0.024 0.000 1.163 222 R CA 0.731 56.815 56.100 -0.027 0.000 0.956 222 R CB -0.027 30.249 30.300 -0.040 0.000 0.849 222 R HN 0.131 nan 8.270 nan 0.000 0.435 223 K N 1.524 121.906 120.400 -0.029 0.000 2.270 223 K HA 0.280 4.600 4.320 0.000 0.000 0.255 223 K C -0.863 175.723 176.600 -0.023 0.000 0.936 223 K CA -0.905 55.368 56.287 -0.023 0.000 0.809 223 K CB 2.070 34.556 32.500 -0.022 0.000 1.131 223 K HN -0.259 nan 8.250 nan 0.000 0.427 224 K N 3.228 123.614 120.400 -0.024 0.000 2.312 224 K HA 0.205 4.526 4.320 0.000 0.000 0.287 224 K C 0.199 176.784 176.600 -0.025 0.000 1.062 224 K CA -0.133 56.136 56.287 -0.031 0.000 0.934 224 K CB 0.597 33.073 32.500 -0.040 0.000 1.027 224 K HN 0.583 nan 8.250 nan 0.000 0.478 225 R N 2.236 122.721 120.500 -0.024 0.000 2.774 225 R HA 0.577 4.917 4.340 0.000 0.000 0.272 225 R C -2.873 173.409 176.300 -0.031 0.000 1.000 225 R CA -2.286 53.800 56.100 -0.022 0.000 0.906 225 R CB 0.281 30.574 30.300 -0.012 0.000 1.227 225 R HN 0.220 nan 8.270 nan 0.000 0.468 226 P HA 0.121 nan 4.420 nan 0.000 0.267 226 P C -0.535 176.771 177.300 0.010 0.000 1.200 226 P CA 0.140 63.200 63.100 -0.068 0.000 0.772 226 P CB 0.453 32.035 31.700 -0.197 0.000 0.855 227 I N 1.992 122.602 120.570 0.067 0.000 2.406 227 I HA 0.238 4.409 4.170 0.000 0.000 0.290 227 I C 0.024 176.260 176.117 0.198 0.000 0.999 227 I CA -0.649 60.726 61.300 0.125 0.000 1.124 227 I CB 1.456 39.536 38.000 0.132 0.000 1.289 227 I HN 0.406 nan 8.210 nan 0.000 0.441 228 H N 6.465 125.616 119.070 0.136 0.000 2.623 228 H HA 0.403 4.959 4.556 0.000 0.000 0.299 228 H C -1.104 174.314 175.328 0.150 0.000 1.052 228 H CA -0.644 55.523 56.048 0.198 0.000 1.231 228 H CB 1.135 31.014 29.762 0.194 0.000 1.389 228 H HN 0.403 nan 8.280 nan 0.000 0.469 229 L N 4.827 125.994 121.223 -0.093 0.000 2.268 229 L HA 0.335 4.676 4.340 0.000 0.000 0.289 229 L C -0.487 176.347 176.870 -0.060 0.000 1.064 229 L CA 0.122 54.958 54.840 -0.007 0.000 0.824 229 L CB 0.904 42.978 42.059 0.026 0.000 1.202 229 L HN 0.535 nan 8.230 nan 0.000 0.433 230 S N 5.454 121.155 115.700 0.002 0.000 2.434 230 S HA 0.413 4.884 4.470 0.000 0.000 0.318 230 S C -0.748 173.686 174.600 -0.277 0.000 1.062 230 S CA -0.443 57.688 58.200 -0.115 0.000 1.116 230 S CB -0.236 62.802 63.200 -0.270 0.000 0.977 230 S HN 0.439 nan 8.310 nan 0.000 0.480 231 F N 4.793 124.598 119.950 -0.242 0.000 2.371 231 F HA 0.348 4.875 4.527 0.000 0.000 0.363 231 F C 0.296 175.918 175.800 -0.296 0.000 1.122 231 F CA -1.177 56.698 58.000 -0.209 0.000 1.129 231 F CB 0.729 39.659 39.000 -0.117 0.000 1.173 231 F HN 0.454 nan 8.300 nan 0.000 0.489 232 D N 4.593 124.901 120.400 -0.153 0.000 2.225 232 D HA 0.061 4.701 4.640 0.000 0.000 0.248 232 D C 0.848 177.288 176.300 0.232 0.000 1.096 232 D CA -0.015 53.936 54.000 -0.083 0.000 0.863 232 D CB 2.035 42.855 40.800 0.033 0.000 1.156 232 D HN 0.442 nan 8.370 nan 0.000 0.450 233 V N 3.431 123.467 119.914 0.203 0.000 2.913 233 V HA -0.223 3.897 4.120 0.000 0.000 0.260 233 V C 1.287 177.509 176.094 0.213 0.000 1.098 233 V CA 2.125 64.559 62.300 0.225 0.000 1.121 233 V CB -0.471 31.412 31.823 0.100 0.000 0.714 233 V HN 0.651 nan 8.190 nan 0.000 0.487 234 D N -1.024 119.495 120.400 0.197 0.000 2.336 234 D HA 0.055 4.695 4.640 0.000 0.000 0.229 234 D C 1.899 178.296 176.300 0.162 0.000 1.061 234 D CA 0.806 54.918 54.000 0.186 0.000 0.875 234 D CB -0.265 40.677 40.800 0.236 0.000 0.904 234 D HN 0.313 nan 8.370 nan 0.000 0.525 235 G N 0.243 109.151 108.800 0.180 0.000 2.432 235 G HA2 -0.043 3.917 3.960 0.000 0.000 0.219 235 G HA3 -0.043 3.917 3.960 0.000 0.000 0.219 235 G C 0.706 175.706 174.900 0.166 0.000 1.135 235 G CA 0.232 45.403 45.100 0.118 0.000 0.767 235 G HN 0.281 nan 8.290 nan 0.000 0.550 236 L N 0.073 121.443 121.223 0.245 0.000 2.439 236 L HA 0.327 4.667 4.340 0.000 0.000 0.259 236 L C 0.063 177.070 176.870 0.229 0.000 1.129 236 L CA -1.133 53.873 54.840 0.276 0.000 0.803 236 L CB 0.758 43.019 42.059 0.336 0.000 1.161 236 L HN -0.051 nan 8.230 nan 0.000 0.462 237 D N 0.960 121.516 120.400 0.260 0.000 2.443 237 D HA 0.056 4.696 4.640 0.000 0.000 0.239 237 D C -1.729 174.584 176.300 0.021 0.000 1.136 237 D CA -1.473 52.589 54.000 0.102 0.000 0.879 237 D CB 1.330 42.150 40.800 0.034 0.000 1.195 237 D HN 0.160 nan 8.370 nan 0.000 0.443 238 P HA -0.145 nan 4.420 nan 0.000 0.220 238 P C 1.247 178.478 177.300 -0.115 0.000 1.144 238 P CA 0.536 63.618 63.100 -0.031 0.000 0.800 238 P CB 0.291 31.978 31.700 -0.021 0.000 0.772 239 V N -2.176 117.570 119.914 -0.281 0.000 2.809 239 V HA -0.171 3.949 4.120 0.000 0.000 0.256 239 V C 1.600 177.413 176.094 -0.467 0.000 1.080 239 V CA 1.683 63.722 62.300 -0.433 0.000 1.102 239 V CB -0.945 30.479 31.823 -0.666 0.000 0.705 239 V HN 0.040 nan 8.190 nan 0.000 0.475 240 F N -0.101 119.852 119.950 0.005 0.000 2.500 240 F HA 0.143 4.670 4.527 0.000 0.000 0.285 240 F C 1.560 177.324 175.800 -0.061 0.000 1.088 240 F CA 0.789 58.765 58.000 -0.041 0.000 1.432 240 F CB -0.402 38.571 39.000 -0.045 0.000 1.131 240 F HN 0.153 nan 8.300 nan 0.000 0.582 241 T N -1.438 113.192 114.554 0.128 0.000 3.466 241 T HA 0.300 4.650 4.350 0.000 0.000 0.297 241 T C -2.099 172.632 174.700 0.051 0.000 1.640 241 T CA -1.734 60.411 62.100 0.075 0.000 1.631 241 T CB 0.917 69.845 68.868 0.099 0.000 0.928 241 T HN -0.122 nan 8.240 nan 0.000 0.688 242 P HA 0.091 nan 4.420 nan 0.000 0.220 242 P C 0.860 178.176 177.300 0.026 0.000 1.152 242 P CA 0.410 63.519 63.100 0.015 0.000 0.812 242 P CB -0.078 31.619 31.700 -0.004 0.000 0.792 243 A N 0.844 123.678 122.820 0.024 0.000 3.048 243 A HA 0.355 4.676 4.320 0.000 0.000 0.264 243 A C 0.203 177.809 177.584 0.036 0.000 1.796 243 A CA 0.299 52.351 52.037 0.025 0.000 1.445 243 A CB -1.344 17.666 19.000 0.017 0.000 1.074 243 A HN 0.223 nan 8.150 nan 0.000 0.621 244 T N -1.931 112.653 114.554 0.049 0.000 2.838 244 T HA 0.583 4.934 4.350 0.000 0.000 0.292 244 T C 1.280 176.018 174.700 0.064 0.000 1.113 244 T CA -0.044 62.096 62.100 0.067 0.000 1.008 244 T CB 1.581 70.510 68.868 0.100 0.000 1.259 244 T HN 0.301 nan 8.240 nan 0.000 0.520 245 G N 0.144 108.988 108.800 0.074 0.000 2.426 245 G HA2 0.163 4.123 3.960 0.000 0.000 0.214 245 G HA3 0.163 4.123 3.960 0.000 0.000 0.214 245 G C 0.468 175.421 174.900 0.090 0.000 1.156 245 G CA 0.243 45.378 45.100 0.059 0.000 0.802 245 G HN 0.697 nan 8.290 nan 0.000 0.534 246 T N 2.971 117.611 114.554 0.143 0.000 3.427 246 T HA 0.364 4.714 4.350 0.000 0.000 0.306 246 T C -2.764 172.073 174.700 0.229 0.000 1.733 246 T CA -0.988 61.218 62.100 0.177 0.000 1.599 246 T CB 1.719 70.676 68.868 0.149 0.000 0.964 246 T HN 0.107 nan 8.240 nan 0.000 0.701 247 P HA 0.337 nan 4.420 nan 0.000 0.276 247 P C -0.702 176.661 177.300 0.104 0.000 1.235 247 P CA -0.237 62.935 63.100 0.120 0.000 0.772 247 P CB 1.280 33.026 31.700 0.075 0.000 0.871 248 V N 4.412 124.375 119.914 0.081 0.000 2.531 248 V HA 0.178 4.298 4.120 0.000 0.000 0.301 248 V C 0.760 176.869 176.094 0.026 0.000 1.034 248 V CA -0.975 61.354 62.300 0.048 0.000 0.865 248 V CB 1.914 33.744 31.823 0.011 0.000 0.995 248 V HN 0.485 nan 8.190 nan 0.000 0.424 249 V N 1.892 121.817 119.914 0.018 0.000 2.963 249 V HA 0.751 4.871 4.120 0.000 0.000 0.306 249 V C 1.125 177.226 176.094 0.010 0.000 1.077 249 V CA 0.547 62.851 62.300 0.007 0.000 1.124 249 V CB 0.495 32.318 31.823 -0.000 0.000 0.987 249 V HN 1.846 nan 8.190 nan 0.000 0.487 250 G N 1.786 110.593 108.800 0.012 0.000 2.204 250 G HA2 0.036 3.996 3.960 0.000 0.000 0.244 250 G HA3 0.036 3.996 3.960 0.000 0.000 0.244 250 G C 0.349 175.274 174.900 0.041 0.000 1.062 250 G CA 0.180 45.294 45.100 0.023 0.000 0.798 250 G HN 1.741 nan 8.290 nan 0.000 0.496 251 G N -1.217 107.620 108.800 0.062 0.000 2.606 251 G HA2 0.702 4.663 3.960 0.000 0.000 0.262 251 G HA3 0.702 4.663 3.960 0.000 0.000 0.262 251 G C 0.380 175.363 174.900 0.137 0.000 1.394 251 G CA -1.181 43.973 45.100 0.089 0.000 1.044 251 G HN 0.676 nan 8.290 nan 0.000 0.553 252 L N 1.293 122.615 121.223 0.164 0.000 2.410 252 L HA 0.249 4.590 4.340 0.000 0.000 0.273 252 L C 1.239 178.276 176.870 0.277 0.000 1.152 252 L CA -0.483 54.468 54.840 0.184 0.000 0.855 252 L CB 1.051 43.213 42.059 0.171 0.000 1.129 252 L HN 0.619 nan 8.230 nan 0.000 0.463 253 S N 2.056 117.896 115.700 0.234 0.000 2.624 253 S HA 0.016 4.486 4.470 0.000 0.000 0.263 253 S C 0.952 175.463 174.600 -0.150 0.000 1.287 253 S CA -0.446 57.894 58.200 0.233 0.000 0.990 253 S CB 0.576 63.878 63.200 0.170 0.000 0.950 253 S HN 0.566 nan 8.310 nan 0.000 0.561 254 Y N 1.783 121.419 120.300 -1.106 0.000 2.165 254 Y HA -0.096 4.454 4.550 0.000 0.000 0.286 254 Y C 2.335 178.037 175.900 -0.330 0.000 1.155 254 Y CA 1.570 59.177 58.100 -0.821 0.000 1.164 254 Y CB -0.765 37.054 38.460 -1.068 0.000 0.978 254 Y HN 0.732 nan 8.280 nan 0.000 0.513 255 R N 0.129 120.497 120.500 -0.220 0.000 2.075 255 R HA -0.142 4.198 4.340 0.000 0.000 0.232 255 R C 2.198 178.490 176.300 -0.013 0.000 1.126 255 R CA 1.725 57.724 56.100 -0.169 0.000 0.963 255 R CB -0.228 29.987 30.300 -0.141 0.000 0.858 255 R HN 0.459 nan 8.270 nan 0.000 0.435 256 E N -0.504 119.710 120.200 0.023 0.000 2.152 256 E HA -0.084 4.266 4.350 0.000 0.000 0.192 256 E C 2.064 178.765 176.600 0.169 0.000 0.983 256 E CA 0.947 57.401 56.400 0.089 0.000 0.818 256 E CB -0.076 29.664 29.700 0.067 0.000 0.758 256 E HN 0.473 nan 8.360 nan 0.000 0.467 257 G N 1.339 110.240 108.800 0.169 0.000 2.402 257 G HA2 -0.212 3.749 3.960 0.000 0.000 0.216 257 G HA3 -0.212 3.749 3.960 0.000 0.000 0.216 257 G C 1.581 176.597 174.900 0.193 0.000 1.162 257 G CA 0.331 45.581 45.100 0.250 0.000 0.777 257 G HN 0.072 nan 8.290 nan 0.000 0.539 258 L N -1.061 120.240 121.223 0.131 0.000 2.093 258 L HA -0.040 4.300 4.340 0.000 0.000 0.208 258 L C 2.568 179.486 176.870 0.080 0.000 1.085 258 L CA 1.035 55.917 54.840 0.071 0.000 0.755 258 L CB -0.486 41.562 42.059 -0.017 0.000 0.904 258 L HN 0.264 nan 8.230 nan 0.000 0.435 259 Y N 0.975 121.280 120.300 0.009 0.000 2.165 259 Y HA -0.288 4.262 4.550 0.000 0.000 0.286 259 Y C 2.422 178.355 175.900 0.056 0.000 1.155 259 Y CA 1.611 59.722 58.100 0.019 0.000 1.164 259 Y CB -0.168 38.292 38.460 0.001 0.000 0.978 259 Y HN 0.025 nan 8.280 nan 0.000 0.513 260 I N -0.469 120.189 120.570 0.147 0.000 2.226 260 I HA -0.341 3.829 4.170 0.000 0.000 0.245 260 I C 2.401 178.555 176.117 0.062 0.000 1.100 260 I CA 2.008 63.365 61.300 0.096 0.000 1.374 260 I CB -0.762 37.344 38.000 0.176 0.000 1.057 260 I HN 0.378 nan 8.210 nan 0.000 0.413 261 T N -2.330 112.272 114.554 0.079 0.000 2.951 261 T HA -0.081 4.269 4.350 0.000 0.000 0.268 261 T C 1.602 176.315 174.700 0.022 0.000 1.073 261 T CA 0.803 62.932 62.100 0.049 0.000 1.134 261 T CB -0.302 68.568 68.868 0.004 0.000 0.884 261 T HN 0.382 nan 8.240 nan 0.000 0.479 262 E N 0.797 120.978 120.200 -0.032 0.000 2.106 262 E HA -0.110 4.240 4.350 0.000 0.000 0.192 262 E C 2.470 179.074 176.600 0.006 0.000 0.984 262 E CA 0.943 57.325 56.400 -0.030 0.000 0.806 262 E CB 0.004 29.639 29.700 -0.107 0.000 0.750 262 E HN 0.473 nan 8.360 nan 0.000 0.458 263 E N 0.818 120.961 120.200 -0.096 0.000 2.028 263 E HA -0.139 4.211 4.350 0.000 0.000 0.191 263 E C 2.203 178.908 176.600 0.176 0.000 0.988 263 E CA 0.687 57.094 56.400 0.011 0.000 0.799 263 E CB -0.261 29.440 29.700 0.001 0.000 0.755 263 E HN 0.307 nan 8.360 nan 0.000 0.447 264 I N 0.738 121.454 120.570 0.243 0.000 2.248 264 I HA -0.325 3.845 4.170 0.000 0.000 0.248 264 I C 2.494 178.659 176.117 0.080 0.000 1.107 264 I CA 1.301 62.753 61.300 0.253 0.000 1.373 264 I CB -0.337 37.782 38.000 0.198 0.000 1.055 264 I HN 0.120 nan 8.210 nan 0.000 0.418 265 Y N 2.062 122.351 120.300 -0.019 0.000 2.145 265 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 265 Y C 2.393 178.277 175.900 -0.028 0.000 1.145 265 Y CA 1.648 59.728 58.100 -0.033 0.000 1.148 265 Y CB -0.331 38.104 38.460 -0.042 0.000 0.981 265 Y HN -0.032 nan 8.280 nan 0.000 0.507 266 K N -0.446 119.847 120.400 -0.178 0.000 2.211 266 K HA -0.161 4.159 4.320 0.000 0.000 0.204 266 K C 2.023 178.442 176.600 -0.301 0.000 1.047 266 K CA 1.759 57.893 56.287 -0.254 0.000 0.935 266 K CB -0.383 32.074 32.500 -0.072 0.000 0.728 266 K HN 0.609 nan 8.250 nan 0.000 0.452 267 T N -2.658 111.713 114.554 -0.306 0.000 2.995 267 T HA -0.006 4.344 4.350 0.000 0.000 0.269 267 T C 1.573 176.113 174.700 -0.268 0.000 1.091 267 T CA 0.852 62.738 62.100 -0.356 0.000 1.128 267 T CB -0.270 68.317 68.868 -0.468 0.000 0.891 267 T HN 0.351 nan 8.240 nan 0.000 0.492 268 G N 1.201 109.831 108.800 -0.284 0.000 2.168 268 G HA2 -0.234 3.727 3.960 0.000 0.000 0.257 268 G HA3 -0.234 3.727 3.960 0.000 0.000 0.257 268 G C 0.480 175.307 174.900 -0.122 0.000 0.997 268 G CA 0.552 45.520 45.100 -0.220 0.000 0.708 268 G HN 0.615 nan 8.290 nan 0.000 0.520 269 L N -0.594 120.560 121.223 -0.115 0.000 2.857 269 L HA 0.438 4.778 4.340 0.000 0.000 0.249 269 L C 0.994 177.848 176.870 -0.027 0.000 1.172 269 L CA -0.690 54.108 54.840 -0.070 0.000 0.980 269 L CB 0.387 42.398 42.059 -0.080 0.000 1.299 269 L HN 0.245 nan 8.230 nan 0.000 0.535 270 L N -0.820 120.394 121.223 -0.016 0.000 2.416 270 L HA 0.094 4.434 4.340 0.000 0.000 0.272 270 L C 0.948 177.833 176.870 0.025 0.000 1.161 270 L CA 1.029 55.875 54.840 0.010 0.000 0.845 270 L CB 1.408 43.453 42.059 -0.023 0.000 1.119 270 L HN -0.017 nan 8.230 nan 0.000 0.464 271 S N 1.998 117.733 115.700 0.059 0.000 3.171 271 S HA 0.466 4.936 4.470 0.000 0.000 0.258 271 S C 0.323 174.888 174.600 -0.058 0.000 1.083 271 S CA 0.312 58.534 58.200 0.035 0.000 0.801 271 S CB 0.044 63.328 63.200 0.139 0.000 0.831 271 S HN 0.853 nan 8.310 nan 0.000 0.462 272 G N 1.358 110.174 108.800 0.026 0.000 2.482 272 G HA2 0.687 4.647 3.960 0.000 0.000 0.317 272 G HA3 0.687 4.647 3.960 0.000 0.000 0.317 272 G C -1.869 172.833 174.900 -0.331 0.000 1.241 272 G CA -0.377 44.642 45.100 -0.135 0.000 0.967 272 G HN 0.359 nan 8.290 nan 0.000 0.482 273 L N 1.520 122.588 121.223 -0.259 0.000 2.482 273 L HA 0.498 4.838 4.340 0.000 0.000 0.263 273 L C -1.671 175.149 176.870 -0.084 0.000 0.957 273 L CA -0.831 53.900 54.840 -0.181 0.000 0.836 273 L CB 2.574 44.617 42.059 -0.027 0.000 1.324 273 L HN 0.421 nan 8.230 nan 0.000 0.406 274 D N 5.653 126.024 120.400 -0.049 0.000 2.502 274 D HA 0.428 5.068 4.640 0.000 0.000 0.249 274 D C -0.430 175.882 176.300 0.020 0.000 1.092 274 D CA -0.235 53.783 54.000 0.030 0.000 0.839 274 D CB 2.923 43.776 40.800 0.088 0.000 1.264 274 D HN 0.227 nan 8.370 nan 0.000 0.511 275 I N 3.495 124.074 120.570 0.015 0.000 2.412 275 I HA 0.227 4.397 4.170 0.000 0.000 0.279 275 I C 0.056 176.162 176.117 -0.018 0.000 1.063 275 I CA -0.325 60.972 61.300 -0.006 0.000 1.193 275 I CB 0.248 38.237 38.000 -0.019 0.000 1.370 275 I HN 0.176 nan 8.210 nan 0.000 0.479 276 M N 4.018 123.571 119.600 -0.078 0.000 2.753 276 M HA 0.430 4.911 4.480 0.000 0.000 0.299 276 M C 0.951 177.224 176.300 -0.045 0.000 1.219 276 M CA -0.336 54.903 55.300 -0.102 0.000 0.900 276 M CB 0.842 33.248 32.600 -0.324 0.000 1.628 276 M HN 0.307 nan 8.290 nan 0.000 0.502 277 E N -1.295 118.910 120.200 0.007 0.000 3.370 277 E HA -0.135 4.215 4.350 0.000 0.000 0.291 277 E C -0.647 175.984 176.600 0.052 0.000 0.916 277 E CA 0.362 56.797 56.400 0.057 0.000 0.981 277 E CB -2.209 27.548 29.700 0.094 0.000 1.498 277 E HN 0.513 nan 8.360 nan 0.000 0.452 278 V N 2.340 122.275 119.914 0.036 0.000 2.421 278 V HA 0.055 4.175 4.120 0.000 0.000 0.271 278 V C 0.794 176.905 176.094 0.029 0.000 1.031 278 V CA 0.147 62.464 62.300 0.030 0.000 1.032 278 V CB 0.715 32.548 31.823 0.017 0.000 1.009 278 V HN 0.138 nan 8.190 nan 0.000 0.477 279 N N 7.641 126.357 118.700 0.027 0.000 2.626 279 N HA 0.348 5.088 4.740 0.000 0.000 0.242 279 N C -1.952 173.567 175.510 0.015 0.000 1.005 279 N CA -2.045 51.017 53.050 0.019 0.000 0.905 279 N CB 2.292 40.789 38.487 0.016 0.000 1.128 279 N HN 0.195 nan 8.380 nan 0.000 0.512 280 P HA -0.099 nan 4.420 nan 0.000 0.219 280 P C 1.090 178.395 177.300 0.007 0.000 1.146 280 P CA 1.413 64.519 63.100 0.010 0.000 0.808 280 P CB 0.188 31.894 31.700 0.010 0.000 0.779 281 T N -4.150 110.407 114.554 0.005 0.000 3.113 281 T HA 0.062 4.412 4.350 0.000 0.000 0.256 281 T C 1.328 176.030 174.700 0.003 0.000 1.131 281 T CA 0.460 62.562 62.100 0.003 0.000 1.074 281 T CB -0.903 67.965 68.868 -0.001 0.000 0.944 281 T HN 0.067 nan 8.240 nan 0.000 0.516 282 L N 0.979 122.205 121.223 0.006 0.000 2.628 282 L HA 0.386 4.726 4.340 0.000 0.000 0.229 282 L C 1.429 178.304 176.870 0.009 0.000 1.137 282 L CA -0.498 54.347 54.840 0.008 0.000 0.909 282 L CB -0.202 41.864 42.059 0.013 0.000 1.137 282 L HN 0.355 nan 8.230 nan 0.000 0.470 283 G N -0.026 108.778 108.800 0.007 0.000 2.349 283 G HA2 0.126 4.086 3.960 0.000 0.000 0.281 283 G HA3 0.126 4.086 3.960 0.000 0.000 0.281 283 G C 0.621 175.524 174.900 0.004 0.000 1.182 283 G CA -0.343 44.760 45.100 0.006 0.000 0.899 283 G HN 0.145 nan 8.290 nan 0.000 0.455 284 K N 0.295 120.697 120.400 0.003 0.000 2.211 284 K HA -0.018 4.302 4.320 0.000 0.000 0.203 284 K C 1.329 177.930 176.600 0.002 0.000 1.050 284 K CA 1.370 57.658 56.287 0.002 0.000 0.945 284 K CB 0.069 32.569 32.500 0.001 0.000 0.732 284 K HN 0.684 nan 8.250 nan 0.000 0.451 285 T N -4.213 110.342 114.554 0.002 0.000 2.883 285 T HA 0.264 4.614 4.350 0.000 0.000 0.301 285 T C -2.585 172.117 174.700 0.003 0.000 1.158 285 T CA -2.002 60.099 62.100 0.002 0.000 1.007 285 T CB 2.024 70.894 68.868 0.002 0.000 1.186 285 T HN -0.329 nan 8.240 nan 0.000 0.499 286 P HA -0.120 nan 4.420 nan 0.000 0.217 286 P C 1.424 178.727 177.300 0.005 0.000 1.148 286 P CA 1.287 64.390 63.100 0.004 0.000 0.828 286 P CB 0.148 31.851 31.700 0.005 0.000 0.783 287 E N 0.806 121.009 120.200 0.005 0.000 2.110 287 E HA -0.227 4.124 4.350 0.000 0.000 0.193 287 E C 1.741 178.344 176.600 0.006 0.000 0.988 287 E CA 1.587 57.991 56.400 0.007 0.000 0.804 287 E CB -0.993 28.711 29.700 0.008 0.000 0.745 287 E HN 0.268 nan 8.360 nan 0.000 0.458 288 E N -0.044 120.159 120.200 0.004 0.000 2.110 288 E HA -0.129 4.221 4.350 0.000 0.000 0.193 288 E C 2.147 178.749 176.600 0.003 0.000 0.988 288 E CA 1.426 57.827 56.400 0.002 0.000 0.804 288 E CB 0.034 29.735 29.700 0.001 0.000 0.745 288 E HN 0.229 nan 8.360 nan 0.000 0.458 289 V N 1.003 120.919 119.914 0.004 0.000 2.453 289 V HA -0.179 3.942 4.120 0.000 0.000 0.247 289 V C 2.278 178.372 176.094 -0.000 0.000 1.048 289 V CA 1.805 64.107 62.300 0.003 0.000 1.049 289 V CB -0.470 31.355 31.823 0.004 0.000 0.672 289 V HN 0.283 nan 8.190 nan 0.000 0.457 290 T N -0.483 114.071 114.554 0.001 0.000 2.737 290 T HA -0.194 4.156 4.350 0.000 0.000 0.265 290 T C 2.066 176.761 174.700 -0.008 0.000 1.038 290 T CA 1.591 63.690 62.100 -0.001 0.000 1.144 290 T CB -0.206 68.664 68.868 0.004 0.000 0.866 290 T HN 0.328 nan 8.240 nan 0.000 0.434 291 R N 0.410 120.908 120.500 -0.004 0.000 2.097 291 R HA -0.157 4.183 4.340 0.000 0.000 0.236 291 R C 2.578 178.860 176.300 -0.030 0.000 1.135 291 R CA 2.114 58.209 56.100 -0.009 0.000 0.934 291 R CB -0.732 29.574 30.300 0.011 0.000 0.846 291 R HN 0.334 nan 8.270 nan 0.000 0.431 292 T N 0.545 115.090 114.554 -0.015 0.000 2.580 292 T HA -0.176 4.174 4.350 0.000 0.000 0.265 292 T C 1.911 176.586 174.700 -0.041 0.000 1.063 292 T CA 1.872 63.961 62.100 -0.018 0.000 1.170 292 T CB -0.450 68.419 68.868 0.001 0.000 0.863 292 T HN 0.059 nan 8.240 nan 0.000 0.418 293 V N 2.554 122.451 119.914 -0.028 0.000 2.282 293 V HA -0.245 3.875 4.120 0.000 0.000 0.249 293 V C 2.470 178.536 176.094 -0.048 0.000 1.057 293 V CA 1.862 64.143 62.300 -0.030 0.000 1.032 293 V CB -0.812 31.002 31.823 -0.015 0.000 0.645 293 V HN 0.434 nan 8.190 nan 0.000 0.447 294 N N 0.336 119.006 118.700 -0.051 0.000 2.104 294 N HA -0.146 4.595 4.740 0.000 0.000 0.190 294 N C 1.906 177.350 175.510 -0.111 0.000 1.024 294 N CA 2.092 55.106 53.050 -0.059 0.000 0.853 294 N CB -0.714 37.746 38.487 -0.044 0.000 1.008 294 N HN 0.633 nan 8.380 nan 0.000 0.424 295 T N 0.037 114.477 114.554 -0.190 0.000 2.812 295 T HA 0.063 4.413 4.350 0.000 0.000 0.264 295 T C 2.043 176.619 174.700 -0.206 0.000 1.042 295 T CA 1.125 63.038 62.100 -0.312 0.000 1.140 295 T CB -0.485 68.140 68.868 -0.404 0.000 0.870 295 T HN 0.266 nan 8.240 nan 0.000 0.445 296 A N 1.527 124.250 122.820 -0.162 0.000 1.892 296 A HA -0.090 4.230 4.320 0.000 0.000 0.218 296 A C 2.623 180.132 177.584 -0.125 0.000 1.188 296 A CA 1.735 53.675 52.037 -0.161 0.000 0.631 296 A CB -1.297 17.643 19.000 -0.101 0.000 0.822 296 A HN 0.347 nan 8.150 nan 0.000 0.447 297 V N -0.230 119.639 119.914 -0.075 0.000 2.343 297 V HA -0.260 3.860 4.120 0.000 0.000 0.247 297 V C 3.036 179.114 176.094 -0.027 0.000 1.051 297 V CA 1.982 64.261 62.300 -0.034 0.000 1.036 297 V CB -1.215 30.598 31.823 -0.016 0.000 0.654 297 V HN 0.644 nan 8.190 nan 0.000 0.451 298 A N -0.459 122.340 122.820 -0.035 0.000 1.972 298 A HA -0.132 4.188 4.320 0.000 0.000 0.219 298 A C 2.205 179.778 177.584 -0.018 0.000 1.169 298 A CA 1.659 53.701 52.037 0.009 0.000 0.635 298 A CB -0.430 18.620 19.000 0.083 0.000 0.810 298 A HN 0.515 nan 8.150 nan 0.000 0.446 299 L N -1.063 120.102 121.223 -0.097 0.000 2.005 299 L HA -0.136 4.204 4.340 0.000 0.000 0.207 299 L C 2.832 179.621 176.870 -0.136 0.000 1.072 299 L CA 1.747 56.484 54.840 -0.172 0.000 0.744 299 L CB -1.036 40.773 42.059 -0.418 0.000 0.895 299 L HN 0.313 nan 8.230 nan 0.000 0.433 300 T N 0.553 115.047 114.554 -0.099 0.000 2.665 300 T HA -0.223 4.128 4.350 0.000 0.000 0.268 300 T C 1.969 176.719 174.700 0.084 0.000 1.035 300 T CA 1.484 63.586 62.100 0.003 0.000 1.151 300 T CB -0.385 68.531 68.868 0.079 0.000 0.862 300 T HN 0.171 nan 8.240 nan 0.000 0.438 301 L N 0.924 122.192 121.223 0.075 0.000 2.079 301 L HA -0.114 4.226 4.340 0.000 0.000 0.210 301 L C 2.827 179.703 176.870 0.011 0.000 1.081 301 L CA 1.331 56.225 54.840 0.091 0.000 0.752 301 L CB -0.551 41.533 42.059 0.041 0.000 0.896 301 L HN 0.305 nan 8.230 nan 0.000 0.433 302 S N -1.237 114.434 115.700 -0.047 0.000 2.453 302 S HA -0.145 4.325 4.470 0.000 0.000 0.231 302 S C 2.032 176.550 174.600 -0.137 0.000 1.005 302 S CA 0.865 59.007 58.200 -0.097 0.000 0.949 302 S CB -0.311 62.850 63.200 -0.065 0.000 0.774 302 S HN 0.505 nan 8.310 nan 0.000 0.510 303 C N 0.590 119.774 119.300 -0.194 0.000 2.432 303 C HA 0.193 4.653 4.460 0.000 0.000 0.280 303 C C 1.220 175.976 174.990 -0.390 0.000 1.353 303 C CA 0.101 58.906 59.018 -0.356 0.000 1.766 303 C CB -1.670 25.675 27.740 -0.659 0.000 1.924 303 C HN 0.649 nan 8.230 nan 0.000 0.509 304 F N 0.479 120.498 119.950 0.116 0.000 2.837 304 F HA 0.447 4.974 4.527 0.000 0.000 0.298 304 F C 1.548 177.187 175.800 -0.268 0.000 1.161 304 F CA 0.428 58.580 58.000 0.255 0.000 1.353 304 F CB -0.429 38.800 39.000 0.382 0.000 0.951 304 F HN 0.295 nan 8.300 nan 0.000 0.508 305 G N -0.612 107.663 108.800 -0.875 0.000 2.313 305 G HA2 -0.257 3.703 3.960 0.000 0.000 0.215 305 G HA3 -0.257 3.703 3.960 0.000 0.000 0.215 305 G C 0.499 175.030 174.900 -0.616 0.000 1.023 305 G CA -0.210 44.095 45.100 -1.324 0.000 0.626 305 G HN 0.194 nan 8.290 nan 0.000 0.503 306 T N 3.205 117.570 114.554 -0.316 0.000 2.792 306 T HA 0.384 4.734 4.350 0.000 0.000 0.286 306 T C 0.362 174.957 174.700 -0.175 0.000 0.970 306 T CA 0.796 62.785 62.100 -0.185 0.000 1.187 306 T CB 0.658 69.470 68.868 -0.093 0.000 0.915 306 T HN 0.425 nan 8.240 nan 0.000 0.529 307 K N 2.669 122.982 120.400 -0.145 0.000 2.123 307 K HA 0.357 4.677 4.320 0.000 0.000 0.259 307 K C 1.252 177.811 176.600 -0.067 0.000 0.960 307 K CA -0.935 55.291 56.287 -0.100 0.000 0.872 307 K CB 1.564 34.015 32.500 -0.082 0.000 1.079 307 K HN 0.410 nan 8.250 nan 0.000 0.440 308 R N 1.276 121.743 120.500 -0.055 0.000 2.115 308 R HA -0.145 4.195 4.340 0.000 0.000 0.230 308 R C 1.591 177.869 176.300 -0.036 0.000 1.111 308 R CA 1.578 57.647 56.100 -0.051 0.000 0.976 308 R CB 0.080 30.346 30.300 -0.057 0.000 0.870 308 R HN 0.716 nan 8.270 nan 0.000 0.445 309 E N 0.061 120.245 120.200 -0.027 0.000 2.409 309 E HA 0.035 4.385 4.350 0.000 0.000 0.198 309 E C 0.535 177.124 176.600 -0.018 0.000 1.024 309 E CA 0.505 56.895 56.400 -0.017 0.000 0.861 309 E CB 0.167 29.863 29.700 -0.006 0.000 0.788 309 E HN 0.245 nan 8.360 nan 0.000 0.521 310 G N 0.193 108.977 108.800 -0.028 0.000 2.555 310 G HA2 -0.107 3.853 3.960 0.000 0.000 0.686 310 G HA3 -0.107 3.853 3.960 0.000 0.000 0.686 310 G C -1.541 173.338 174.900 -0.035 0.000 1.275 310 G CA -0.449 44.636 45.100 -0.025 0.000 0.871 310 G HN 0.166 nan 8.290 nan 0.000 0.603 311 N N 0.454 119.134 118.700 -0.034 0.000 2.264 311 N HA 0.561 5.301 4.740 0.000 0.000 0.288 311 N C -1.015 174.482 175.510 -0.021 0.000 1.094 311 N CA -0.576 52.433 53.050 -0.068 0.000 0.817 311 N CB 2.048 40.480 38.487 -0.090 0.000 1.604 311 N HN 0.944 nan 8.380 nan 0.000 0.473 312 H N -1.087 117.929 119.070 -0.090 0.000 2.806 312 H HA 0.389 4.945 4.556 0.000 0.000 0.367 312 H C -1.147 174.177 175.328 -0.008 0.000 1.136 312 H CA -0.689 55.287 56.048 -0.120 0.000 1.178 312 H CB 2.131 31.679 29.762 -0.357 0.000 1.718 312 H HN 0.258 nan 8.280 nan 0.000 0.540 313 K N 3.276 123.816 120.400 0.233 0.000 2.368 313 K HA 0.219 4.540 4.320 0.000 0.000 0.282 313 K C -2.382 174.355 176.600 0.228 0.000 1.035 313 K CA -1.441 54.943 56.287 0.163 0.000 0.973 313 K CB 0.526 33.136 32.500 0.183 0.000 0.957 313 K HN 0.400 nan 8.250 nan 0.000 0.474 314 P HA -0.049 nan 4.420 nan 0.000 0.268 314 P C -0.735 176.643 177.300 0.130 0.000 1.208 314 P CA 0.469 63.634 63.100 0.108 0.000 0.777 314 P CB 0.482 32.200 31.700 0.029 0.000 0.875 315 E N -2.107 118.170 120.200 0.129 0.000 3.799 315 E HA -0.177 4.173 4.350 0.000 0.000 0.320 315 E C -0.550 176.115 176.600 0.108 0.000 0.760 315 E CA 1.022 57.480 56.400 0.096 0.000 1.153 315 E CB -1.890 27.847 29.700 0.060 0.000 1.589 315 E HN 0.447 nan 8.360 nan 0.000 0.448 316 T N 1.159 115.825 114.554 0.186 0.000 2.753 316 T HA 0.259 4.609 4.350 0.000 0.000 0.297 316 T C -0.527 174.340 174.700 0.278 0.000 0.981 316 T CA -0.545 61.660 62.100 0.175 0.000 0.956 316 T CB 1.069 70.042 68.868 0.175 0.000 0.936 316 T HN 0.080 nan 8.240 nan 0.000 0.463 317 D N 2.209 122.693 120.400 0.140 0.000 2.422 317 D HA 0.138 4.778 4.640 0.000 0.000 0.227 317 D C 0.165 176.562 176.300 0.161 0.000 1.190 317 D CA -0.400 53.687 54.000 0.144 0.000 0.905 317 D CB 0.247 41.084 40.800 0.061 0.000 1.034 317 D HN 0.438 nan 8.370 nan 0.000 0.507 318 Y N 2.584 122.861 120.300 -0.039 0.000 2.632 318 Y HA 0.143 4.693 4.550 0.000 0.000 0.301 318 Y C 0.508 176.390 175.900 -0.030 0.000 1.172 318 Y CA 0.196 58.277 58.100 -0.032 0.000 1.328 318 Y CB -0.388 38.046 38.460 -0.043 0.000 1.016 318 Y HN 0.352 nan 8.280 nan 0.000 0.529 319 L N 0.000 121.285 121.223 0.104 0.000 2.949 319 L HA 0.000 4.340 4.340 0.000 0.000 0.249 319 L CA 0.000 54.870 54.840 0.049 0.000 0.813 319 L CB 0.000 42.077 42.059 0.030 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502