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_A 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 0.000 176.515 176.600 -0.142 0.000 0.988 6 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 6 K CB 0.000 32.373 32.500 -0.211 0.000 1.064 7 P HA 0.517 nan 4.420 nan 0.000 0.290 7 P C -0.855 176.308 177.300 -0.228 0.000 1.275 7 P CA -0.702 62.312 63.100 -0.142 0.000 0.841 7 P CB 0.748 32.401 31.700 -0.079 0.000 1.042 8 I N 1.768 122.209 120.570 -0.215 0.000 2.509 8 I HA 0.414 4.580 4.170 -0.007 0.000 0.293 8 I C 0.026 176.055 176.117 -0.147 0.000 1.020 8 I CA -0.765 60.376 61.300 -0.264 0.000 1.088 8 I CB 1.716 39.459 38.000 -0.428 0.000 1.267 8 I HN 0.414 nan 8.210 nan 0.000 0.430 9 E N 5.164 125.300 120.200 -0.106 0.000 2.216 9 E HA 0.510 4.856 4.350 -0.007 0.000 0.260 9 E C -1.353 175.232 176.600 -0.024 0.000 0.880 9 E CA -0.583 55.791 56.400 -0.042 0.000 0.765 9 E CB 1.408 31.100 29.700 -0.014 0.000 1.174 9 E HN 0.340 nan 8.360 nan 0.000 0.417 10 I N 5.127 125.694 120.570 -0.005 0.000 2.474 10 I HA 0.267 4.432 4.170 -0.007 0.000 0.287 10 I C -0.273 175.867 176.117 0.038 0.000 1.048 10 I CA 0.112 61.422 61.300 0.016 0.000 1.383 10 I CB 0.939 38.950 38.000 0.018 0.000 1.412 10 I HN 0.543 nan 8.210 nan 0.000 0.531 11 I N 5.436 126.021 120.570 0.026 0.000 2.468 11 I HA 0.410 4.575 4.170 -0.007 0.000 0.285 11 I C 0.316 176.459 176.117 0.043 0.000 1.039 11 I CA -0.487 60.814 61.300 0.002 0.000 1.074 11 I CB 1.780 39.739 38.000 -0.067 0.000 1.228 11 I HN 0.649 nan 8.210 nan 0.000 0.436 12 G N 4.277 113.111 108.800 0.056 0.000 2.353 12 G HA2 0.589 4.544 3.960 -0.007 0.000 0.284 12 G HA3 0.589 4.544 3.960 -0.007 0.000 0.284 12 G C -0.199 174.777 174.900 0.125 0.000 1.172 12 G CA -0.344 44.806 45.100 0.083 0.000 0.854 12 G HN 0.733 nan 8.290 nan 0.000 0.485 13 A N 4.621 127.565 122.820 0.207 0.000 3.165 13 A HA 0.592 4.907 4.320 -0.007 0.000 0.331 13 A C -2.074 175.775 177.584 0.441 0.000 1.034 13 A CA -1.286 50.990 52.037 0.398 0.000 0.906 13 A CB 0.890 20.094 19.000 0.341 0.000 1.054 13 A HN 0.485 nan 8.150 nan 0.000 0.484 14 P HA 0.128 nan 4.420 nan 0.000 0.244 14 P C -0.939 176.630 177.300 0.448 0.000 1.723 14 P CA 0.463 63.760 63.100 0.327 0.000 1.110 14 P CB -0.528 31.305 31.700 0.221 0.000 1.972 15 F N 2.340 122.385 119.950 0.159 0.000 2.532 15 F HA 0.418 4.940 4.527 -0.008 0.000 0.321 15 F C 0.835 176.636 175.800 0.001 0.000 1.089 15 F CA -0.493 57.507 58.000 0.001 0.000 0.926 15 F CB 2.271 41.094 39.000 -0.295 0.000 1.168 15 F HN 0.087 nan 8.300 nan 0.000 0.459 16 S N 1.662 116.925 115.700 -0.728 0.000 2.817 16 S HA 0.158 4.624 4.470 -0.007 0.000 0.262 16 S C 0.914 175.178 174.600 -0.560 0.000 1.051 16 S CA -0.368 57.554 58.200 -0.464 0.000 1.185 16 S CB 0.010 63.067 63.200 -0.240 0.000 1.152 16 S HN 0.565 nan 8.310 nan 0.000 0.653 17 K N 2.222 122.016 120.400 -1.010 0.000 2.519 17 K HA 0.198 4.514 4.320 -0.007 0.000 0.196 17 K C 1.765 178.266 176.600 -0.165 0.000 1.041 17 K CA 0.913 56.898 56.287 -0.505 0.000 0.954 17 K CB -0.801 31.450 32.500 -0.415 0.000 0.774 17 K HN 0.561 nan 8.250 nan 0.000 0.480 18 G N 0.255 109.000 108.800 -0.091 0.000 2.598 18 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.215 18 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.215 18 G C 0.036 174.939 174.900 0.005 0.000 1.131 18 G CA 0.385 45.556 45.100 0.117 0.000 0.785 18 G HN 0.428 nan 8.290 nan 0.000 0.539 19 Q N -2.026 117.671 119.800 -0.171 0.000 2.575 19 Q HA 0.420 4.756 4.340 -0.007 0.000 0.290 19 Q C -2.489 173.396 176.000 -0.193 0.000 0.963 19 Q CA -1.541 54.077 55.803 -0.307 0.000 0.783 19 Q CB 1.419 29.646 28.738 -0.851 0.000 1.467 19 Q HN -0.083 nan 8.270 nan 0.000 0.402 20 P HA -0.134 nan 4.420 nan 0.000 0.222 20 P C -0.511 176.740 177.300 -0.082 0.000 1.147 20 P CA 0.847 63.896 63.100 -0.085 0.000 0.790 20 P CB 0.352 32.024 31.700 -0.046 0.000 0.780 21 R N 1.005 121.446 120.500 -0.099 0.000 2.220 21 R HA 0.425 4.760 4.340 -0.007 0.000 0.340 21 R C 0.908 177.165 176.300 -0.072 0.000 1.076 21 R CA -0.369 55.690 56.100 -0.070 0.000 0.920 21 R CB 0.560 30.827 30.300 -0.055 0.000 1.062 21 R HN 0.057 nan 8.270 nan 0.000 0.469 22 G N 0.496 109.262 108.800 -0.057 0.000 2.491 22 G HA2 0.370 4.326 3.960 -0.007 0.000 0.242 22 G HA3 0.370 4.326 3.960 -0.007 0.000 0.242 22 G C 0.797 175.676 174.900 -0.035 0.000 1.266 22 G CA 0.453 45.520 45.100 -0.055 0.000 0.844 22 G HN 0.706 nan 8.290 nan 0.000 0.571 23 G N -0.695 108.088 108.800 -0.029 0.000 3.134 23 G HA2 -0.158 3.798 3.960 -0.007 0.000 0.195 23 G HA3 -0.158 3.798 3.960 -0.007 0.000 0.195 23 G C 1.375 176.276 174.900 0.002 0.000 1.054 23 G CA 0.773 45.867 45.100 -0.009 0.000 0.828 23 G HN 1.560 nan 8.290 nan 0.000 0.462 24 V N 1.429 121.340 119.914 -0.005 0.000 2.720 24 V HA -0.036 4.079 4.120 -0.007 0.000 0.256 24 V C 2.591 178.710 176.094 0.041 0.000 1.082 24 V CA 2.469 64.781 62.300 0.019 0.000 1.101 24 V CB -0.590 31.244 31.823 0.018 0.000 0.693 24 V HN 0.664 nan 8.190 nan 0.000 0.479 25 E N 2.075 122.293 120.200 0.030 0.000 2.204 25 E HA -0.264 4.082 4.350 -0.007 0.000 0.195 25 E C 1.791 178.434 176.600 0.072 0.000 0.990 25 E CA 1.462 57.905 56.400 0.071 0.000 0.821 25 E CB -0.432 29.302 29.700 0.056 0.000 0.750 25 E HN 0.677 nan 8.360 nan 0.000 0.477 26 K N 0.648 121.076 120.400 0.046 0.000 2.486 26 K HA 0.066 4.381 4.320 -0.007 0.000 0.194 26 K C 2.057 178.683 176.600 0.044 0.000 1.033 26 K CA 0.491 56.803 56.287 0.041 0.000 1.004 26 K CB -0.071 32.446 32.500 0.027 0.000 0.798 26 K HN 0.266 nan 8.250 nan 0.000 0.495 27 G N 2.996 111.827 108.800 0.051 0.000 2.553 27 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.218 27 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.218 27 G C -1.020 173.910 174.900 0.051 0.000 1.195 27 G CA 0.745 45.875 45.100 0.050 0.000 0.779 27 G HN 0.220 nan 8.290 nan 0.000 0.577 28 P HA -0.073 nan 4.420 nan 0.000 0.216 28 P C 2.233 179.560 177.300 0.044 0.000 1.153 28 P CA 2.124 65.260 63.100 0.059 0.000 0.858 28 P CB -0.185 31.561 31.700 0.076 0.000 0.789 29 A N -0.062 122.783 122.820 0.042 0.000 1.877 29 A HA -0.140 4.175 4.320 -0.007 0.000 0.216 29 A C 2.338 179.937 177.584 0.025 0.000 1.186 29 A CA 2.211 54.266 52.037 0.031 0.000 0.620 29 A CB -1.658 17.360 19.000 0.029 0.000 0.822 29 A HN 0.190 nan 8.150 nan 0.000 0.443 30 A N -0.279 122.556 122.820 0.026 0.000 1.908 30 A HA -0.082 4.233 4.320 -0.007 0.000 0.218 30 A C 2.176 179.772 177.584 0.019 0.000 1.181 30 A CA 1.604 53.654 52.037 0.021 0.000 0.627 30 A CB -0.631 18.382 19.000 0.022 0.000 0.818 30 A HN 0.483 nan 8.150 nan 0.000 0.445 31 L N -1.345 119.892 121.223 0.023 0.000 2.093 31 L HA -0.140 4.196 4.340 -0.007 0.000 0.208 31 L C 2.875 179.757 176.870 0.019 0.000 1.085 31 L CA 1.143 55.995 54.840 0.021 0.000 0.755 31 L CB -0.413 41.661 42.059 0.025 0.000 0.904 31 L HN 0.349 nan 8.230 nan 0.000 0.435 32 R N -0.108 120.405 120.500 0.021 0.000 2.093 32 R HA -0.128 4.208 4.340 -0.007 0.000 0.224 32 R C 2.252 178.560 176.300 0.012 0.000 1.101 32 R CA 0.734 56.844 56.100 0.017 0.000 0.979 32 R CB -0.147 30.164 30.300 0.018 0.000 0.877 32 R HN 0.041 nan 8.270 nan 0.000 0.441 33 K N 1.308 121.715 120.400 0.013 0.000 2.152 33 K HA -0.067 4.249 4.320 -0.007 0.000 0.206 33 K C 1.599 178.203 176.600 0.008 0.000 1.048 33 K CA 1.550 57.843 56.287 0.009 0.000 0.933 33 K CB -0.220 32.286 32.500 0.010 0.000 0.721 33 K HN 0.148 nan 8.250 nan 0.000 0.447 34 A N -0.755 122.071 122.820 0.009 0.000 2.235 34 A HA 0.252 4.567 4.320 -0.007 0.000 0.208 34 A C 1.278 178.866 177.584 0.007 0.000 1.172 34 A CA 0.863 52.904 52.037 0.007 0.000 0.786 34 A CB -0.587 18.418 19.000 0.008 0.000 0.804 34 A HN 0.507 nan 8.150 nan 0.000 0.479 35 G N -1.497 107.307 108.800 0.007 0.000 2.130 35 G HA2 -0.220 3.735 3.960 -0.007 0.000 0.216 35 G HA3 -0.220 3.735 3.960 -0.007 0.000 0.216 35 G C 0.664 175.569 174.900 0.008 0.000 0.999 35 G CA 0.485 45.589 45.100 0.006 0.000 0.686 35 G HN 0.795 nan 8.290 nan 0.000 0.515 36 L N 0.600 121.830 121.223 0.012 0.000 1.990 36 L HA -0.035 4.300 4.340 -0.007 0.000 0.213 36 L C 2.844 179.721 176.870 0.012 0.000 1.072 36 L CA 3.025 57.875 54.840 0.017 0.000 0.755 36 L CB -0.837 41.236 42.059 0.023 0.000 0.889 36 L HN 0.337 nan 8.230 nan 0.000 0.432 37 V N -0.370 119.548 119.914 0.006 0.000 2.295 37 V HA -0.276 3.840 4.120 -0.007 0.000 0.246 37 V C 2.590 178.680 176.094 -0.007 0.000 1.049 37 V CA 1.916 64.214 62.300 -0.003 0.000 1.024 37 V CB -0.734 31.087 31.823 -0.003 0.000 0.648 37 V HN 0.437 nan 8.190 nan 0.000 0.447 38 E N 0.304 120.502 120.200 -0.003 0.000 2.051 38 E HA -0.174 4.171 4.350 -0.007 0.000 0.192 38 E C 2.224 178.821 176.600 -0.005 0.000 0.991 38 E CA 1.171 57.569 56.400 -0.005 0.000 0.799 38 E CB -0.318 29.380 29.700 -0.003 0.000 0.748 38 E HN 0.547 nan 8.360 nan 0.000 0.449 39 K N 0.148 120.547 120.400 -0.001 0.000 2.097 39 K HA -0.078 4.237 4.320 -0.007 0.000 0.206 39 K C 2.132 178.731 176.600 -0.002 0.000 1.049 39 K CA 0.871 57.157 56.287 -0.001 0.000 0.933 39 K CB -0.187 32.316 32.500 0.005 0.000 0.717 39 K HN 0.102 nan 8.250 nan 0.000 0.442 40 L N 1.142 122.365 121.223 -0.001 0.000 2.083 40 L HA -0.191 4.144 4.340 -0.007 0.000 0.209 40 L C 2.137 178.995 176.870 -0.020 0.000 1.083 40 L CA 1.311 56.145 54.840 -0.009 0.000 0.752 40 L CB -0.230 41.809 42.059 -0.033 0.000 0.899 40 L HN 0.135 nan 8.230 nan 0.000 0.433 41 K N -0.024 120.365 120.400 -0.018 0.000 2.281 41 K HA -0.191 4.125 4.320 -0.007 0.000 0.203 41 K C 1.665 178.257 176.600 -0.013 0.000 1.046 41 K CA 1.085 57.364 56.287 -0.014 0.000 0.938 41 K CB -0.057 32.437 32.500 -0.011 0.000 0.737 41 K HN 0.416 nan 8.250 nan 0.000 0.458 42 E N 0.595 120.785 120.200 -0.016 0.000 2.478 42 E HA -0.068 4.278 4.350 -0.007 0.000 0.198 42 E C 0.768 177.348 176.600 -0.034 0.000 1.046 42 E CA 0.575 56.964 56.400 -0.018 0.000 0.870 42 E CB 0.105 29.795 29.700 -0.016 0.000 0.818 42 E HN 0.352 nan 8.360 nan 0.000 0.527 43 T N -1.235 113.290 114.554 -0.048 0.000 2.824 43 T HA 0.054 4.400 4.350 -0.007 0.000 0.277 43 T C 1.079 175.719 174.700 -0.100 0.000 0.975 43 T CA -0.648 61.391 62.100 -0.100 0.000 0.966 43 T CB 1.315 70.100 68.868 -0.137 0.000 1.054 43 T HN 0.133 nan 8.240 nan 0.000 0.533 44 E N -0.719 119.371 120.200 -0.184 0.000 2.516 44 E HA -0.041 4.305 4.350 -0.007 0.000 0.199 44 E C -0.589 176.005 176.600 -0.010 0.000 1.069 44 E CA 0.150 56.475 56.400 -0.124 0.000 0.876 44 E CB -0.269 29.336 29.700 -0.159 0.000 0.843 44 E HN 0.583 nan 8.360 nan 0.000 0.530 45 Y N 1.126 121.419 120.300 -0.012 0.000 2.403 45 Y HA 0.319 4.864 4.550 -0.008 0.000 0.323 45 Y C 0.606 176.468 175.900 -0.064 0.000 1.226 45 Y CA -2.188 55.885 58.100 -0.045 0.000 1.235 45 Y CB 0.728 39.120 38.460 -0.115 0.000 1.248 45 Y HN -0.092 nan 8.280 nan 0.000 0.489 46 N N 0.865 119.632 118.700 0.111 0.000 2.419 46 N HA 0.348 5.084 4.740 -0.007 0.000 0.264 46 N C -1.460 174.035 175.510 -0.025 0.000 1.031 46 N CA -0.103 52.962 53.050 0.025 0.000 0.951 46 N CB 1.427 39.920 38.487 0.010 0.000 1.101 46 N HN 0.233 nan 8.380 nan 0.000 0.488 47 V N 3.297 123.193 119.914 -0.030 0.000 2.459 47 V HA 0.468 4.584 4.120 -0.007 0.000 0.295 47 V C 0.333 176.402 176.094 -0.041 0.000 1.029 47 V CA -0.731 61.534 62.300 -0.058 0.000 0.874 47 V CB 1.882 33.669 31.823 -0.060 0.000 0.985 47 V HN 0.525 nan 8.190 nan 0.000 0.438 48 R N 2.493 122.967 120.500 -0.043 0.000 2.502 48 R HA 0.343 4.678 4.340 -0.007 0.000 0.300 48 R C -1.579 174.718 176.300 -0.006 0.000 0.984 48 R CA -0.580 55.507 56.100 -0.022 0.000 0.882 48 R CB 1.651 31.941 30.300 -0.016 0.000 1.180 48 R HN 0.796 nan 8.270 nan 0.000 0.444 49 D N 2.244 122.643 120.400 -0.002 0.000 2.313 49 D HA 0.023 4.658 4.640 -0.007 0.000 0.239 49 D C 0.593 176.916 176.300 0.038 0.000 1.142 49 D CA 0.016 54.028 54.000 0.020 0.000 0.847 49 D CB 0.809 41.612 40.800 0.006 0.000 1.082 49 D HN 0.590 nan 8.370 nan 0.000 0.480 50 H N 3.738 122.792 119.070 -0.027 0.000 2.551 50 H HA 0.154 4.707 4.556 -0.005 0.000 0.266 50 H C 0.826 176.134 175.328 -0.033 0.000 0.977 50 H CA 1.186 57.217 56.048 -0.030 0.000 1.163 50 H CB 0.116 29.861 29.762 -0.028 0.000 1.381 50 H HN 0.680 nan 8.280 nan 0.000 0.581 51 G N 0.945 109.806 108.800 0.102 0.000 2.760 51 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.246 51 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.246 51 G C -1.247 173.710 174.900 0.094 0.000 1.359 51 G CA -0.148 44.988 45.100 0.059 0.000 0.861 51 G HN 0.394 nan 8.290 nan 0.000 0.541 52 D N 0.222 120.644 120.400 0.037 0.000 2.175 52 D HA 0.557 5.193 4.640 -0.007 0.000 0.248 52 D C 0.998 177.255 176.300 -0.072 0.000 1.047 52 D CA -0.279 53.724 54.000 0.005 0.000 0.883 52 D CB 1.281 42.084 40.800 0.006 0.000 1.180 52 D HN 0.519 nan 8.370 nan 0.000 0.438 53 L N 0.946 122.055 121.223 -0.190 0.000 2.417 53 L HA 0.413 4.748 4.340 -0.007 0.000 0.268 53 L C 0.621 177.129 176.870 -0.604 0.000 1.158 53 L CA -0.631 53.958 54.840 -0.418 0.000 0.819 53 L CB 0.579 42.255 42.059 -0.637 0.000 1.112 53 L HN 0.315 nan 8.230 nan 0.000 0.458 54 A N 3.083 125.613 122.820 -0.482 0.000 2.249 54 A HA 0.635 4.951 4.320 -0.007 0.000 0.314 54 A C -0.905 176.461 177.584 -0.365 0.000 1.290 54 A CA -0.386 51.456 52.037 -0.325 0.000 0.893 54 A CB -0.052 18.864 19.000 -0.140 0.000 1.165 54 A HN 0.434 nan 8.150 nan 0.000 0.530 55 F N 2.654 122.637 119.950 0.054 0.000 2.405 55 F HA 0.390 4.914 4.527 -0.006 0.000 0.355 55 F C 0.685 176.521 175.800 0.059 0.000 1.121 55 F CA -0.780 57.250 58.000 0.050 0.000 1.112 55 F CB 1.500 40.574 39.000 0.124 0.000 1.126 55 F HN 0.438 nan 8.300 nan 0.000 0.481 56 V N 0.409 120.442 119.914 0.198 0.000 2.508 56 V HA 0.210 4.326 4.120 -0.007 0.000 0.281 56 V C 0.120 176.298 176.094 0.141 0.000 1.041 56 V CA -0.728 61.646 62.300 0.123 0.000 1.016 56 V CB 0.654 32.516 31.823 0.064 0.000 0.984 56 V HN 0.569 nan 8.190 nan 0.000 0.478 57 D N 3.434 123.907 120.400 0.123 0.000 2.312 57 D HA 0.263 4.898 4.640 -0.007 0.000 0.252 57 D C -0.270 176.078 176.300 0.081 0.000 1.150 57 D CA -0.031 54.038 54.000 0.115 0.000 0.870 57 D CB 1.925 42.784 40.800 0.097 0.000 1.153 57 D HN 0.521 nan 8.370 nan 0.000 0.457 58 V N 7.154 127.116 119.914 0.079 0.000 2.397 58 V HA 0.128 4.243 4.120 -0.007 0.000 0.262 58 V C -1.566 174.562 176.094 0.056 0.000 1.047 58 V CA -1.118 61.218 62.300 0.059 0.000 1.003 58 V CB 0.606 32.461 31.823 0.054 0.000 1.037 58 V HN 0.442 nan 8.190 nan 0.000 0.480 59 P HA 0.128 nan 4.420 nan 0.000 0.271 59 P C 0.165 177.492 177.300 0.045 0.000 1.218 59 P CA -0.135 62.991 63.100 0.043 0.000 0.780 59 P CB 0.402 32.124 31.700 0.036 0.000 0.901 60 N N 0.200 118.927 118.700 0.044 0.000 2.758 60 N HA -0.174 4.561 4.740 -0.007 0.000 0.248 60 N C -0.540 175.005 175.510 0.059 0.000 1.076 60 N CA 0.734 53.812 53.050 0.047 0.000 0.696 60 N CB -1.784 36.728 38.487 0.042 0.000 0.979 60 N HN 0.475 nan 8.380 nan 0.000 0.550 61 D N 0.179 120.617 120.400 0.065 0.000 2.508 61 D HA 0.156 4.792 4.640 -0.007 0.000 0.224 61 D C -0.533 175.822 176.300 0.091 0.000 1.171 61 D CA 0.090 54.139 54.000 0.082 0.000 1.006 61 D CB -0.202 40.649 40.800 0.086 0.000 1.073 61 D HN 0.222 nan 8.370 nan 0.000 0.513 62 S N 3.884 119.641 115.700 0.095 0.000 2.562 62 S HA 0.244 4.710 4.470 -0.007 0.000 0.281 62 S C -2.065 172.616 174.600 0.135 0.000 1.333 62 S CA -1.123 57.137 58.200 0.099 0.000 1.052 62 S CB 0.834 64.088 63.200 0.091 0.000 0.884 62 S HN 0.427 nan 8.310 nan 0.000 0.506 63 P HA 0.079 nan 4.420 nan 0.000 0.268 63 P C -0.770 176.652 177.300 0.203 0.000 1.205 63 P CA -0.245 62.949 63.100 0.156 0.000 0.771 63 P CB 0.226 31.988 31.700 0.104 0.000 0.858 64 F N 4.110 124.118 119.950 0.095 0.000 2.351 64 F HA 0.159 4.681 4.527 -0.007 0.000 0.362 64 F C 1.322 177.168 175.800 0.077 0.000 1.131 64 F CA 0.313 58.369 58.000 0.094 0.000 1.187 64 F CB -0.162 38.916 39.000 0.129 0.000 1.434 64 F HN 0.539 nan 8.300 nan 0.000 0.553 65 Q N 2.181 121.823 119.800 -0.264 0.000 1.628 65 Q HA -0.352 3.983 4.340 -0.007 0.000 0.315 65 Q C 1.082 177.049 176.000 -0.056 0.000 0.872 65 Q CA 2.222 57.887 55.803 -0.229 0.000 0.951 65 Q CB -1.447 27.091 28.738 -0.333 0.000 2.533 65 Q HN 0.663 nan 8.270 nan 0.000 0.613 66 I N 0.629 121.195 120.570 -0.007 0.000 2.927 66 I HA 0.028 4.194 4.170 -0.007 0.000 0.268 66 I C 0.648 176.820 176.117 0.092 0.000 1.153 66 I CA 0.213 61.535 61.300 0.037 0.000 1.459 66 I CB 0.592 38.609 38.000 0.028 0.000 1.149 66 I HN 0.119 nan 8.210 nan 0.000 0.443 67 V N 3.885 123.891 119.914 0.154 0.000 2.583 67 V HA -0.138 3.978 4.120 -0.007 0.000 0.302 67 V C 0.302 176.516 176.094 0.200 0.000 1.033 67 V CA 0.727 63.152 62.300 0.208 0.000 1.194 67 V CB -0.799 31.216 31.823 0.321 0.000 0.879 67 V HN 0.267 nan 8.190 nan 0.000 0.482 68 K N 4.453 124.950 120.400 0.162 0.000 2.098 68 K HA 0.369 4.685 4.320 -0.007 0.000 0.258 68 K C 0.690 177.387 176.600 0.161 0.000 0.973 68 K CA -0.743 55.627 56.287 0.140 0.000 0.898 68 K CB 0.482 33.039 32.500 0.095 0.000 1.057 68 K HN 0.676 nan 8.250 nan 0.000 0.447 69 N N 1.225 120.012 118.700 0.145 0.000 2.708 69 N HA -0.152 4.583 4.740 -0.007 0.000 0.251 69 N C -1.856 173.782 175.510 0.213 0.000 1.017 69 N CA 0.490 53.631 53.050 0.153 0.000 0.742 69 N CB -0.977 37.583 38.487 0.121 0.000 0.943 69 N HN 0.572 nan 8.380 nan 0.000 0.539 70 P HA -0.203 nan 4.420 nan 0.000 0.215 70 P C 1.325 178.759 177.300 0.222 0.000 1.157 70 P CA 1.427 64.742 63.100 0.359 0.000 0.868 70 P CB 0.106 32.008 31.700 0.336 0.000 0.788 71 R N -0.117 120.452 120.500 0.115 0.000 2.075 71 R HA -0.018 4.317 4.340 -0.007 0.000 0.232 71 R C 2.787 179.080 176.300 -0.012 0.000 1.126 71 R CA 1.562 57.668 56.100 0.010 0.000 0.963 71 R CB -0.981 29.343 30.300 0.041 0.000 0.858 71 R HN 0.190 nan 8.270 nan 0.000 0.435 72 S N 0.537 116.283 115.700 0.077 0.000 2.359 72 S HA -0.112 4.354 4.470 -0.007 0.000 0.224 72 S C 2.139 176.801 174.600 0.103 0.000 1.035 72 S CA 1.352 59.627 58.200 0.125 0.000 1.018 72 S CB -0.162 63.162 63.200 0.206 0.000 0.876 72 S HN 0.076 nan 8.310 nan 0.000 0.448 73 V N 1.453 121.474 119.914 0.178 0.000 2.358 73 V HA -0.099 4.016 4.120 -0.007 0.000 0.246 73 V C 2.618 178.573 176.094 -0.232 0.000 1.047 73 V CA 1.869 64.231 62.300 0.102 0.000 1.035 73 V CB -1.440 30.603 31.823 0.368 0.000 0.658 73 V HN 0.584 nan 8.190 nan 0.000 0.452 74 G N -0.192 108.288 108.800 -0.533 0.000 2.422 74 G HA2 -0.303 3.652 3.960 -0.007 0.000 0.218 74 G HA3 -0.303 3.652 3.960 -0.007 0.000 0.218 74 G C 1.613 176.325 174.900 -0.313 0.000 1.146 74 G CA 1.180 45.652 45.100 -1.045 0.000 0.769 74 G HN 0.454 nan 8.290 nan 0.000 0.547 75 K N 1.163 121.406 120.400 -0.263 0.000 2.062 75 K HA 0.263 4.578 4.320 -0.007 0.000 0.205 75 K C 2.683 179.135 176.600 -0.248 0.000 1.051 75 K CA 1.368 57.527 56.287 -0.213 0.000 0.941 75 K CB -0.752 31.676 32.500 -0.121 0.000 0.719 75 K HN 0.125 nan 8.250 nan 0.000 0.440 76 A N 1.197 123.803 122.820 -0.358 0.000 1.940 76 A HA -0.184 4.132 4.320 -0.007 0.000 0.219 76 A C 1.973 179.318 177.584 -0.398 0.000 1.176 76 A CA 1.893 53.603 52.037 -0.546 0.000 0.631 76 A CB -0.687 17.312 19.000 -1.668 0.000 0.814 76 A HN 0.426 nan 8.150 nan 0.000 0.446 77 N N -0.644 117.857 118.700 -0.332 0.000 2.270 77 N HA -0.139 4.596 4.740 -0.007 0.000 0.181 77 N C 1.791 177.187 175.510 -0.191 0.000 1.016 77 N CA 1.343 54.354 53.050 -0.065 0.000 0.870 77 N CB -0.202 38.419 38.487 0.222 0.000 0.979 77 N HN 0.801 nan 8.380 nan 0.000 0.431 78 E N 1.189 121.036 120.200 -0.589 0.000 2.106 78 E HA -0.207 4.138 4.350 -0.007 0.000 0.192 78 E C 1.921 178.094 176.600 -0.712 0.000 0.984 78 E CA 0.918 56.439 56.400 -1.464 0.000 0.806 78 E CB 0.042 28.846 29.700 -1.493 0.000 0.750 78 E HN 0.328 nan 8.360 nan 0.000 0.458 79 Q N 0.148 119.726 119.800 -0.370 0.000 2.079 79 Q HA -0.173 4.163 4.340 -0.007 0.000 0.200 79 Q C 2.336 178.266 176.000 -0.116 0.000 0.974 79 Q CA 1.220 56.912 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 0.359 nan 8.270 nan 0.000 0.430 80 L N 0.565 121.760 121.223 -0.047 0.000 2.046 80 L HA -0.041 4.295 4.340 -0.007 0.000 0.208 80 L C 2.152 179.007 176.870 -0.024 0.000 1.077 80 L CA 2.167 57.013 54.840 0.010 0.000 0.747 80 L CB -0.747 41.359 42.059 0.080 0.000 0.896 80 L HN 0.241 nan 8.230 nan 0.000 0.432 81 A N -0.828 121.957 122.820 -0.059 0.000 2.067 81 A HA 0.057 4.372 4.320 -0.007 0.000 0.219 81 A C 2.390 179.948 177.584 -0.045 0.000 1.158 81 A CA 1.329 53.366 52.037 0.001 0.000 0.661 81 A CB -0.873 18.171 19.000 0.074 0.000 0.801 81 A HN 0.557 nan 8.150 nan 0.000 0.452 82 A N -0.366 122.380 122.820 -0.122 0.000 1.855 82 A HA 0.032 4.348 4.320 -0.007 0.000 0.215 82 A C 2.192 179.736 177.584 -0.067 0.000 1.191 82 A CA 1.671 53.648 52.037 -0.101 0.000 0.613 82 A CB -0.953 17.965 19.000 -0.136 0.000 0.829 82 A HN 0.351 nan 8.150 nan 0.000 0.442 83 V N -0.200 119.664 119.914 -0.083 0.000 2.287 83 V HA -0.244 3.871 4.120 -0.007 0.000 0.248 83 V C 2.585 178.626 176.094 -0.088 0.000 1.053 83 V CA 2.082 64.316 62.300 -0.109 0.000 1.027 83 V CB -0.921 30.779 31.823 -0.204 0.000 0.646 83 V HN 0.358 nan 8.190 nan 0.000 0.447 84 V N 0.383 120.266 119.914 -0.052 0.000 2.295 84 V HA -0.256 3.859 4.120 -0.007 0.000 0.246 84 V C 2.722 178.820 176.094 0.007 0.000 1.049 84 V CA 2.012 64.304 62.300 -0.013 0.000 1.024 84 V CB -1.213 30.638 31.823 0.047 0.000 0.648 84 V HN 0.566 nan 8.190 nan 0.000 0.447 85 A N -0.442 122.391 122.820 0.022 0.000 2.076 85 A HA -0.260 4.055 4.320 -0.007 0.000 0.220 85 A C 2.148 179.735 177.584 0.004 0.000 1.160 85 A CA 2.109 54.163 52.037 0.029 0.000 0.653 85 A CB -0.415 18.602 19.000 0.029 0.000 0.801 85 A HN 0.580 nan 8.150 nan 0.000 0.455 86 E N -0.151 120.044 120.200 -0.008 0.000 2.033 86 E HA -0.112 4.234 4.350 -0.007 0.000 0.189 86 E C 2.291 178.888 176.600 -0.004 0.000 0.979 86 E CA 2.070 58.465 56.400 -0.008 0.000 0.802 86 E CB -0.497 29.199 29.700 -0.007 0.000 0.763 86 E HN 0.644 nan 8.360 nan 0.000 0.449 87 T N -1.163 113.386 114.554 -0.009 0.000 2.788 87 T HA -0.142 4.204 4.350 -0.007 0.000 0.268 87 T C 1.770 176.466 174.700 -0.006 0.000 1.044 87 T CA 1.006 63.102 62.100 -0.006 0.000 1.139 87 T CB -0.234 68.622 68.868 -0.020 0.000 0.867 87 T HN 0.034 nan 8.240 nan 0.000 0.454 88 Q N 1.312 121.110 119.800 -0.003 0.000 2.167 88 Q HA -0.068 4.268 4.340 -0.007 0.000 0.202 88 Q C 2.349 178.354 176.000 0.009 0.000 0.970 88 Q CA 1.677 57.493 55.803 0.021 0.000 0.855 88 Q CB -0.314 28.452 28.738 0.046 0.000 0.911 88 Q HN 0.810 nan 8.270 nan 0.000 0.438 89 K N 0.608 121.001 120.400 -0.012 0.000 2.209 89 K HA -0.079 4.236 4.320 -0.007 0.000 0.204 89 K C 0.951 177.545 176.600 -0.009 0.000 1.048 89 K CA 1.133 57.406 56.287 -0.024 0.000 0.940 89 K CB 0.108 32.596 32.500 -0.021 0.000 0.729 89 K HN 0.038 nan 8.250 nan 0.000 0.451 90 N N 0.645 119.344 118.700 -0.001 0.000 2.314 90 N HA 0.053 4.789 4.740 -0.007 0.000 0.200 90 N C 0.163 175.678 175.510 0.007 0.000 1.135 90 N CA 0.850 53.901 53.050 0.002 0.000 0.835 90 N CB 0.905 39.393 38.487 0.001 0.000 0.989 90 N HN 0.473 nan 8.380 nan 0.000 0.478 91 G N 1.704 110.518 108.800 0.022 0.000 2.273 91 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.280 91 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.280 91 G C 0.319 175.227 174.900 0.014 0.000 1.047 91 G CA 1.056 46.181 45.100 0.042 0.000 0.869 91 G HN 0.504 nan 8.290 nan 0.000 0.502 92 T N -2.161 112.391 114.554 -0.003 0.000 2.952 92 T HA 0.750 5.096 4.350 -0.007 0.000 0.286 92 T C 0.390 175.058 174.700 -0.055 0.000 1.024 92 T CA -1.098 60.975 62.100 -0.045 0.000 1.029 92 T CB 2.042 70.882 68.868 -0.047 0.000 1.094 92 T HN 0.469 nan 8.240 nan 0.000 0.515 93 I N 3.063 123.575 120.570 -0.097 0.000 2.342 93 I HA 0.271 4.436 4.170 -0.007 0.000 0.291 93 I C 0.790 176.873 176.117 -0.057 0.000 1.010 93 I CA -0.593 60.664 61.300 -0.071 0.000 1.308 93 I CB 1.411 39.386 38.000 -0.042 0.000 1.400 93 I HN 0.851 nan 8.210 nan 0.000 0.488 94 S N 6.133 121.799 115.700 -0.056 0.000 2.499 94 S HA 0.588 5.054 4.470 -0.007 0.000 0.279 94 S C -0.511 174.105 174.600 0.028 0.000 1.219 94 S CA -0.706 57.476 58.200 -0.030 0.000 1.062 94 S CB 1.556 64.729 63.200 -0.045 0.000 0.978 94 S HN 0.328 nan 8.310 nan 0.000 0.489 95 V N 4.093 124.033 119.914 0.043 0.000 2.349 95 V HA 0.341 4.456 4.120 -0.007 0.000 0.284 95 V C -0.458 175.676 176.094 0.066 0.000 1.014 95 V CA -0.736 61.616 62.300 0.087 0.000 0.826 95 V CB 1.461 33.358 31.823 0.123 0.000 1.009 95 V HN 0.859 nan 8.190 nan 0.000 0.431 96 V N 6.717 126.678 119.914 0.078 0.000 2.383 96 V HA 0.410 4.526 4.120 -0.007 0.000 0.275 96 V C 0.028 176.174 176.094 0.087 0.000 1.036 96 V CA -0.395 61.958 62.300 0.088 0.000 0.889 96 V CB 1.515 33.412 31.823 0.123 0.000 0.985 96 V HN 0.627 nan 8.190 nan 0.000 0.459 97 L N 5.234 126.509 121.223 0.087 0.000 2.255 97 L HA 0.556 4.891 4.340 -0.007 0.000 0.289 97 L C 1.002 177.936 176.870 0.106 0.000 1.046 97 L CA -0.245 54.643 54.840 0.081 0.000 0.816 97 L CB 1.002 43.103 42.059 0.070 0.000 1.197 97 L HN 0.736 nan 8.230 nan 0.000 0.427 98 G N 2.019 110.877 108.800 0.098 0.000 2.467 98 G HA2 0.398 4.354 3.960 -0.007 0.000 0.257 98 G HA3 0.398 4.354 3.960 -0.007 0.000 0.257 98 G C 0.739 175.710 174.900 0.117 0.000 1.227 98 G CA 0.122 45.296 45.100 0.122 0.000 0.835 98 G HN 0.754 nan 8.290 nan 0.000 0.556 99 G N 1.438 110.328 108.800 0.149 0.000 1.994 99 G HA2 0.066 4.022 3.960 -0.007 0.000 0.975 99 G HA3 0.066 4.022 3.960 -0.007 0.000 0.975 99 G C 0.407 175.390 174.900 0.140 0.000 1.199 99 G CA 0.681 45.864 45.100 0.140 0.000 1.368 99 G HN 1.032 nan 8.290 nan 0.000 0.737 100 D N -3.234 117.259 120.400 0.156 0.000 2.362 100 D HA 0.074 4.710 4.640 -0.007 0.000 0.242 100 D C 0.999 177.483 176.300 0.307 0.000 1.132 100 D CA -0.216 53.904 54.000 0.201 0.000 0.907 100 D CB 0.358 41.249 40.800 0.153 0.000 1.195 100 D HN 0.535 nan 8.370 nan 0.000 0.429 101 H N -0.301 118.912 119.070 0.239 0.000 2.566 101 H HA -0.117 4.435 4.556 -0.008 0.000 0.285 101 H C 1.361 176.852 175.328 0.272 0.000 1.041 101 H CA 0.540 56.728 56.048 0.234 0.000 1.207 101 H CB 0.377 30.292 29.762 0.255 0.000 1.353 101 H HN 0.528 nan 8.280 nan 0.000 0.604 102 S N -0.467 115.461 115.700 0.381 0.000 2.481 102 S HA -0.103 4.363 4.470 -0.007 0.000 0.231 102 S C 1.862 176.596 174.600 0.223 0.000 0.996 102 S CA 0.364 58.729 58.200 0.276 0.000 0.942 102 S CB -0.005 63.367 63.200 0.286 0.000 0.768 102 S HN 0.301 nan 8.310 nan 0.000 0.520 103 M N 1.647 121.391 119.600 0.240 0.000 2.632 103 M HA 0.256 4.732 4.480 -0.007 0.000 0.256 103 M C 2.256 178.680 176.300 0.207 0.000 1.080 103 M CA 0.592 55.989 55.300 0.161 0.000 1.084 103 M CB -1.785 30.908 32.600 0.156 0.000 1.439 103 M HN 0.560 nan 8.290 nan 0.000 0.509 104 A N 0.500 123.482 122.820 0.270 0.000 2.015 104 A HA -0.094 4.222 4.320 -0.007 0.000 0.219 104 A C 2.230 179.952 177.584 0.229 0.000 1.163 104 A CA 0.949 53.156 52.037 0.283 0.000 0.646 104 A CB -0.649 18.537 19.000 0.310 0.000 0.806 104 A HN 0.452 nan 8.150 nan 0.000 0.448 105 I N -0.397 120.291 120.570 0.197 0.000 2.127 105 I HA -0.238 3.928 4.170 -0.007 0.000 0.241 105 I C 2.616 178.866 176.117 0.223 0.000 1.075 105 I CA 1.487 62.884 61.300 0.162 0.000 1.334 105 I CB -0.543 37.521 38.000 0.107 0.000 1.040 105 I HN 0.399 nan 8.210 nan 0.000 0.405 106 G N -1.000 107.962 108.800 0.269 0.000 2.551 106 G HA2 -0.168 3.787 3.960 -0.007 0.000 0.216 106 G HA3 -0.168 3.787 3.960 -0.007 0.000 0.216 106 G C 1.707 176.733 174.900 0.209 0.000 1.137 106 G CA 0.772 46.065 45.100 0.321 0.000 0.798 106 G HN 0.375 nan 8.290 nan 0.000 0.536 107 S N 0.206 116.019 115.700 0.188 0.000 2.357 107 S HA 0.017 4.482 4.470 -0.007 0.000 0.221 107 S C 2.338 177.028 174.600 0.150 0.000 1.031 107 S CA 0.716 59.035 58.200 0.198 0.000 0.982 107 S CB -0.221 63.138 63.200 0.266 0.000 0.853 107 S HN 0.321 nan 8.310 nan 0.000 0.458 108 I N 1.011 121.598 120.570 0.028 0.000 2.353 108 I HA -0.068 4.098 4.170 -0.007 0.000 0.248 108 I C 2.580 178.715 176.117 0.030 0.000 1.119 108 I CA 0.729 61.937 61.300 -0.154 0.000 1.417 108 I CB -0.444 37.442 38.000 -0.190 0.000 1.078 108 I HN 0.281 nan 8.210 nan 0.000 0.421 109 S N 1.045 116.816 115.700 0.119 0.000 2.348 109 S HA -0.140 4.326 4.470 -0.007 0.000 0.221 109 S C 2.164 176.871 174.600 0.179 0.000 1.033 109 S CA 1.595 59.896 58.200 0.167 0.000 1.010 109 S CB -0.781 62.598 63.200 0.298 0.000 0.891 109 S HN 0.622 nan 8.310 nan 0.000 0.442 110 G N 0.349 109.262 108.800 0.188 0.000 2.440 110 G HA2 -0.271 3.684 3.960 -0.007 0.000 0.218 110 G HA3 -0.271 3.684 3.960 -0.007 0.000 0.218 110 G C 1.153 176.163 174.900 0.184 0.000 1.154 110 G CA 1.165 46.356 45.100 0.151 0.000 0.767 110 G HN 0.679 nan 8.290 nan 0.000 0.552 111 H N 0.549 119.671 119.070 0.087 0.000 2.353 111 H HA 0.011 4.563 4.556 -0.007 0.000 0.300 111 H C 2.805 178.200 175.328 0.112 0.000 1.090 111 H CA 0.939 57.060 56.048 0.122 0.000 1.327 111 H CB 0.085 29.934 29.762 0.144 0.000 1.383 111 H HN 0.354 nan 8.280 nan 0.000 0.508 112 A N 1.037 123.932 122.820 0.125 0.000 1.972 112 A HA -0.154 4.162 4.320 -0.007 0.000 0.219 112 A C 2.377 179.999 177.584 0.063 0.000 1.169 112 A CA 1.172 53.231 52.037 0.038 0.000 0.635 112 A CB -0.411 18.593 19.000 0.007 0.000 0.810 112 A HN 0.451 nan 8.150 nan 0.000 0.446 113 R N -0.761 119.788 120.500 0.081 0.000 2.091 113 R HA -0.111 4.225 4.340 -0.007 0.000 0.238 113 R C 1.874 178.180 176.300 0.009 0.000 1.136 113 R CA 1.691 57.822 56.100 0.052 0.000 0.959 113 R CB -0.390 29.947 30.300 0.062 0.000 0.856 113 R HN 0.432 nan 8.270 nan 0.000 0.437 114 V N -0.947 118.964 119.914 -0.005 0.000 2.599 114 V HA -0.083 4.033 4.120 -0.007 0.000 0.245 114 V C 0.180 176.082 176.094 -0.320 0.000 1.046 114 V CA 1.164 63.364 62.300 -0.166 0.000 1.065 114 V CB -0.263 31.430 31.823 -0.217 0.000 0.703 114 V HN 0.313 nan 8.190 nan 0.000 0.464 115 H N 0.685 119.815 119.070 0.100 0.000 2.541 115 H HA 0.259 4.810 4.556 -0.008 0.000 0.246 115 H C -1.846 173.472 175.328 -0.016 0.000 1.341 115 H CA -1.541 54.537 56.048 0.050 0.000 1.469 115 H CB 1.104 30.917 29.762 0.085 0.000 1.472 115 H HN 0.131 nan 8.280 nan 0.000 0.503 116 P HA -0.159 nan 4.420 nan 0.000 0.225 116 P C 0.418 177.727 177.300 0.014 0.000 1.148 116 P CA 1.092 64.208 63.100 0.027 0.000 0.779 116 P CB 0.480 32.191 31.700 0.018 0.000 0.780 117 D N -0.403 120.015 120.400 0.030 0.000 2.388 117 D HA 0.062 4.697 4.640 -0.007 0.000 0.221 117 D C 0.785 177.077 176.300 -0.014 0.000 1.133 117 D CA -0.453 53.550 54.000 0.006 0.000 0.831 117 D CB -0.748 40.060 40.800 0.014 0.000 0.962 117 D HN 0.102 nan 8.370 nan 0.000 0.502 118 L N 0.521 121.722 121.223 -0.036 0.000 2.464 118 L HA 0.436 4.772 4.340 -0.007 0.000 0.264 118 L C 0.314 177.153 176.870 -0.051 0.000 1.199 118 L CA -1.563 53.230 54.840 -0.078 0.000 0.818 118 L CB 0.189 42.112 42.059 -0.226 0.000 1.102 118 L HN 0.195 nan 8.230 nan 0.000 0.473 119 C N -0.169 119.120 119.300 -0.019 0.000 2.667 119 C HA 0.962 5.418 4.460 -0.007 0.000 0.323 119 C C -0.062 174.962 174.990 0.058 0.000 1.214 119 C CA -0.895 58.129 59.018 0.009 0.000 1.721 119 C CB 1.069 28.819 27.740 0.017 0.000 2.275 119 C HN 0.797 nan 8.230 nan 0.000 0.491 120 V N 2.043 121.996 119.914 0.064 0.000 2.680 120 V HA 0.554 4.670 4.120 -0.007 0.000 0.309 120 V C -0.261 175.885 176.094 0.087 0.000 1.052 120 V CA -0.418 61.957 62.300 0.126 0.000 0.908 120 V CB 1.722 33.637 31.823 0.154 0.000 1.001 120 V HN 0.845 nan 8.190 nan 0.000 0.431 121 I N 3.616 124.253 120.570 0.111 0.000 2.411 121 I HA 0.292 4.457 4.170 -0.007 0.000 0.284 121 I C -0.965 175.210 176.117 0.097 0.000 1.012 121 I CA -0.211 61.115 61.300 0.044 0.000 1.119 121 I CB 1.335 39.339 38.000 0.006 0.000 1.261 121 I HN 0.653 nan 8.210 nan 0.000 0.448 122 W N 8.271 129.485 121.300 -0.143 0.000 2.288 122 W HA 0.467 5.123 4.660 -0.007 0.000 0.325 122 W C -1.382 175.103 176.519 -0.057 0.000 1.019 122 W CA -0.478 56.823 57.345 -0.073 0.000 1.403 122 W CB 1.462 30.826 29.460 -0.160 0.000 1.226 122 W HN 0.097 nan 8.180 nan 0.000 0.391 123 V N 7.124 126.909 119.914 -0.215 0.000 2.383 123 V HA 0.319 4.435 4.120 -0.007 0.000 0.275 123 V C 0.018 175.949 176.094 -0.271 0.000 1.036 123 V CA 0.172 62.252 62.300 -0.367 0.000 0.889 123 V CB 1.193 32.396 31.823 -1.033 0.000 0.985 123 V HN 0.492 nan 8.190 nan 0.000 0.459 124 D N 3.114 123.529 120.400 0.024 0.000 2.764 124 D HA 0.474 5.110 4.640 -0.007 0.000 0.293 124 D C 0.195 176.543 176.300 0.080 0.000 1.287 124 D CA 0.103 54.192 54.000 0.149 0.000 0.768 124 D CB 2.265 43.370 40.800 0.508 0.000 1.288 124 D HN 0.406 nan 8.370 nan 0.000 0.426 125 A N 0.164 122.954 122.820 -0.049 0.000 2.252 125 A HA 0.258 4.574 4.320 -0.007 0.000 0.213 125 A C 0.118 177.435 177.584 -0.444 0.000 1.188 125 A CA 0.722 52.587 52.037 -0.287 0.000 0.863 125 A CB -0.206 18.537 19.000 -0.428 0.000 0.893 125 A HN 0.500 nan 8.150 nan 0.000 0.495 126 H N -2.313 116.835 119.070 0.130 0.000 2.710 126 H HA 0.482 5.034 4.556 -0.008 0.000 0.361 126 H C 1.299 176.647 175.328 0.033 0.000 1.175 126 H CA 0.023 56.112 56.048 0.069 0.000 1.206 126 H CB 1.262 31.074 29.762 0.083 0.000 1.750 126 H HN 0.102 nan 8.280 nan 0.000 0.553 127 T N -2.075 112.459 114.554 -0.034 0.000 2.925 127 T HA 0.043 4.388 4.350 -0.007 0.000 0.245 127 T C 0.386 174.959 174.700 -0.212 0.000 1.025 127 T CA 0.372 62.237 62.100 -0.393 0.000 1.149 127 T CB -0.292 68.276 68.868 -0.500 0.000 0.866 127 T HN 0.806 nan 8.240 nan 0.000 0.437 128 N N 0.574 119.210 118.700 -0.107 0.000 2.771 128 N HA -0.128 4.608 4.740 -0.007 0.000 0.249 128 N C -0.397 175.010 175.510 -0.170 0.000 1.069 128 N CA 0.445 53.432 53.050 -0.106 0.000 0.688 128 N CB -1.288 37.194 38.487 -0.007 0.000 0.928 128 N HN 0.557 nan 8.380 nan 0.000 0.551 129 I N -0.616 119.857 120.570 -0.161 0.000 3.658 129 I HA 0.148 4.314 4.170 -0.007 0.000 0.328 129 I C -0.242 175.776 176.117 -0.164 0.000 1.567 129 I CA -0.243 60.955 61.300 -0.170 0.000 1.078 129 I CB 0.112 38.018 38.000 -0.157 0.000 1.267 129 I HN 0.154 nan 8.210 nan 0.000 0.495 130 N N 2.017 120.632 118.700 -0.142 0.000 2.513 130 N HA 0.143 4.878 4.740 -0.007 0.000 0.268 130 N C 0.090 175.461 175.510 -0.232 0.000 1.180 130 N CA 0.365 53.331 53.050 -0.140 0.000 0.948 130 N CB 1.200 39.632 38.487 -0.091 0.000 1.083 130 N HN 0.296 nan 8.380 nan 0.000 0.455 131 T N -0.630 113.750 114.554 -0.289 0.000 2.934 131 T HA 0.356 4.702 4.350 -0.007 0.000 0.283 131 T C -1.839 172.669 174.700 -0.319 0.000 1.005 131 T CA -1.797 59.986 62.100 -0.529 0.000 1.041 131 T CB 1.771 70.315 68.868 -0.540 0.000 1.042 131 T HN 0.142 nan 8.240 nan 0.000 0.505 132 P HA -0.029 nan 4.420 nan 0.000 0.219 132 P C 1.216 178.520 177.300 0.007 0.000 1.144 132 P CA 0.946 64.026 63.100 -0.033 0.000 0.806 132 P CB -0.061 31.725 31.700 0.143 0.000 0.771 133 L N -1.965 119.240 121.223 -0.029 0.000 2.375 133 L HA 0.029 4.364 4.340 -0.007 0.000 0.215 133 L C 2.043 178.893 176.870 -0.034 0.000 1.108 133 L CA 1.584 56.418 54.840 -0.010 0.000 0.830 133 L CB -0.955 41.109 42.059 0.009 0.000 0.959 133 L HN 0.100 nan 8.230 nan 0.000 0.457 134 T N -4.635 109.884 114.554 -0.059 0.000 3.040 134 T HA 0.048 4.394 4.350 -0.007 0.000 0.250 134 T C 0.896 175.573 174.700 -0.038 0.000 1.058 134 T CA -0.113 61.956 62.100 -0.050 0.000 0.988 134 T CB -0.494 68.340 68.868 -0.057 0.000 0.993 134 T HN 0.165 nan 8.240 nan 0.000 0.519 135 T N 1.356 115.889 114.554 -0.034 0.000 2.930 135 T HA 0.304 4.650 4.350 -0.007 0.000 0.306 135 T C 1.012 175.711 174.700 -0.002 0.000 1.045 135 T CA -0.487 61.604 62.100 -0.015 0.000 1.134 135 T CB 1.316 70.186 68.868 0.004 0.000 0.961 135 T HN 0.106 nan 8.240 nan 0.000 0.545 136 S N 1.162 116.864 115.700 0.003 0.000 2.486 136 S HA 0.145 4.611 4.470 -0.007 0.000 0.220 136 S C 1.053 175.664 174.600 0.018 0.000 1.011 136 S CA -0.095 58.109 58.200 0.007 0.000 0.921 136 S CB 0.024 63.228 63.200 0.007 0.000 0.785 136 S HN 0.956 nan 8.310 nan 0.000 0.517 137 S N -0.211 115.506 115.700 0.029 0.000 2.568 137 S HA 0.663 5.129 4.470 -0.007 0.000 0.293 137 S C 0.609 175.243 174.600 0.058 0.000 1.089 137 S CA -0.517 57.709 58.200 0.044 0.000 0.945 137 S CB 1.601 64.835 63.200 0.057 0.000 1.077 137 S HN 0.124 nan 8.310 nan 0.000 0.485 138 G N 1.037 109.877 108.800 0.068 0.000 3.124 138 G HA2 0.073 4.029 3.960 -0.007 0.000 0.212 138 G HA3 0.073 4.029 3.960 -0.007 0.000 0.212 138 G C 0.014 174.985 174.900 0.118 0.000 1.181 138 G CA -0.481 44.674 45.100 0.091 0.000 0.803 138 G HN 0.685 nan 8.290 nan 0.000 0.529 139 N N 0.873 119.650 118.700 0.128 0.000 2.452 139 N HA 0.079 4.815 4.740 -0.007 0.000 0.266 139 N C 1.255 176.902 175.510 0.229 0.000 1.209 139 N CA -0.043 53.124 53.050 0.195 0.000 0.929 139 N CB 1.756 40.405 38.487 0.271 0.000 1.063 139 N HN 0.058 nan 8.380 nan 0.000 0.472 140 L N 1.794 123.151 121.223 0.222 0.000 2.217 140 L HA -0.140 4.196 4.340 -0.007 0.000 0.211 140 L C 2.009 179.009 176.870 0.216 0.000 1.107 140 L CA 0.832 55.784 54.840 0.185 0.000 0.783 140 L CB -0.403 41.751 42.059 0.159 0.000 0.919 140 L HN 0.731 nan 8.230 nan 0.000 0.442 141 H N -1.943 117.195 119.070 0.113 0.000 2.541 141 H HA -0.051 4.500 4.556 -0.008 0.000 0.289 141 H C 1.649 177.061 175.328 0.141 0.000 1.054 141 H CA 0.822 56.961 56.048 0.150 0.000 1.250 141 H CB -0.175 29.675 29.762 0.147 0.000 1.369 141 H HN 0.200 nan 8.280 nan 0.000 0.578 142 G N -0.220 108.441 108.800 -0.232 0.000 3.502 142 G HA2 0.099 4.055 3.960 -0.007 0.000 0.267 142 G HA3 0.099 4.055 3.960 -0.007 0.000 0.267 142 G C 0.544 175.394 174.900 -0.083 0.000 1.090 142 G CA -0.302 44.641 45.100 -0.262 0.000 0.795 142 G HN 0.504 nan 8.290 nan 0.000 0.535 143 Q N -0.671 119.130 119.800 0.003 0.000 2.113 143 Q HA 0.086 4.422 4.340 -0.007 0.000 0.225 143 Q C -1.439 174.634 176.000 0.122 0.000 0.786 143 Q CA -0.841 54.985 55.803 0.039 0.000 0.989 143 Q CB 1.068 29.885 28.738 0.131 0.000 1.174 143 Q HN 0.202 nan 8.270 nan 0.000 0.470 144 P HA -0.239 nan 4.420 nan 0.000 0.216 144 P C 1.431 178.766 177.300 0.058 0.000 1.167 144 P CA 1.433 64.589 63.100 0.094 0.000 0.914 144 P CB 0.068 31.859 31.700 0.151 0.000 0.793 145 V N -0.366 119.460 119.914 -0.147 0.000 2.568 145 V HA -0.262 3.853 4.120 -0.007 0.000 0.253 145 V C 2.440 178.464 176.094 -0.117 0.000 1.072 145 V CA 2.023 64.193 62.300 -0.215 0.000 1.084 145 V CB -1.907 29.673 31.823 -0.404 0.000 0.676 145 V HN 0.131 nan 8.190 nan 0.000 0.469 146 A N -0.200 122.542 122.820 -0.131 0.000 1.933 146 A HA -0.154 4.161 4.320 -0.007 0.000 0.218 146 A C 1.948 179.388 177.584 -0.239 0.000 1.175 146 A CA 1.719 53.583 52.037 -0.288 0.000 0.628 146 A CB -0.647 18.015 19.000 -0.564 0.000 0.814 146 A HN 0.501 nan 8.150 nan 0.000 0.444 147 F N -0.394 119.468 119.950 -0.147 0.000 2.456 147 F HA 0.095 4.618 4.527 -0.007 0.000 0.298 147 F C 1.844 177.621 175.800 -0.039 0.000 1.104 147 F CA 0.720 58.699 58.000 -0.035 0.000 1.435 147 F CB -0.177 38.748 39.000 -0.125 0.000 1.078 147 F HN 0.091 nan 8.300 nan 0.000 0.546 148 L N -1.005 120.283 121.223 0.109 0.000 2.253 148 L HA 0.078 4.414 4.340 -0.007 0.000 0.205 148 L C 0.847 177.719 176.870 0.003 0.000 1.078 148 L CA 0.088 54.953 54.840 0.041 0.000 0.805 148 L CB -0.298 41.775 42.059 0.023 0.000 0.963 148 L HN -0.083 nan 8.230 nan 0.000 0.459 149 L N 0.809 122.021 121.223 -0.019 0.000 2.485 149 L HA -0.037 4.299 4.340 -0.007 0.000 0.275 149 L C 1.353 178.213 176.870 -0.017 0.000 1.207 149 L CA 0.248 55.069 54.840 -0.031 0.000 0.855 149 L CB 0.684 42.713 42.059 -0.051 0.000 1.114 149 L HN 0.144 nan 8.230 nan 0.000 0.485 150 K N 1.611 121.997 120.400 -0.023 0.000 2.076 150 K HA -0.116 4.199 4.320 -0.007 0.000 0.204 150 K C 1.623 178.210 176.600 -0.022 0.000 1.051 150 K CA 1.006 57.279 56.287 -0.022 0.000 0.949 150 K CB 0.126 32.611 32.500 -0.024 0.000 0.726 150 K HN 0.501 nan 8.250 nan 0.000 0.443 151 E N 0.690 120.875 120.200 -0.025 0.000 2.160 151 E HA -0.134 4.211 4.350 -0.007 0.000 0.195 151 E C 0.341 176.933 176.600 -0.014 0.000 0.991 151 E CA 0.775 57.159 56.400 -0.026 0.000 0.810 151 E CB 0.059 29.736 29.700 -0.037 0.000 0.742 151 E HN 0.003 nan 8.360 nan 0.000 0.466 152 L N 0.910 122.132 121.223 -0.001 0.000 3.035 152 L HA 0.190 4.526 4.340 -0.007 0.000 0.232 152 L C -0.194 176.730 176.870 0.089 0.000 1.341 152 L CA -0.092 54.775 54.840 0.046 0.000 1.177 152 L CB -0.389 41.684 42.059 0.024 0.000 1.555 152 L HN -0.171 nan 8.230 nan 0.000 0.473 153 K N -0.110 120.293 120.400 0.005 0.000 2.240 153 K HA 0.584 4.899 4.320 -0.007 0.000 0.271 153 K C 1.131 177.666 176.600 -0.108 0.000 1.018 153 K CA 0.415 56.662 56.287 -0.066 0.000 0.874 153 K CB 0.877 33.341 32.500 -0.061 0.000 1.098 153 K HN 0.242 nan 8.250 nan 0.000 0.458 154 G N 3.816 112.473 108.800 -0.238 0.000 2.162 154 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.260 154 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.260 154 G C 0.465 175.293 174.900 -0.120 0.000 0.976 154 G CA 0.397 45.372 45.100 -0.208 0.000 0.655 154 G HN 0.600 nan 8.290 nan 0.000 0.533 155 K N -0.515 119.868 120.400 -0.029 0.000 2.404 155 K HA 0.336 4.651 4.320 -0.007 0.000 0.194 155 K C 0.387 177.101 176.600 0.191 0.000 1.023 155 K CA 0.652 56.992 56.287 0.088 0.000 1.094 155 K CB -0.043 32.532 32.500 0.125 0.000 0.841 155 K HN 0.859 nan 8.250 nan 0.000 0.523 156 F N -0.270 119.627 119.950 -0.088 0.000 2.650 156 F HA 0.470 4.993 4.527 -0.008 0.000 0.310 156 F C -2.981 172.791 175.800 -0.047 0.000 1.112 156 F CA -3.217 54.736 58.000 -0.078 0.000 0.986 156 F CB 0.285 39.199 39.000 -0.143 0.000 1.285 156 F HN -0.237 nan 8.300 nan 0.000 0.440 157 P HA 0.041 nan 4.420 nan 0.000 0.266 157 P C -0.688 176.580 177.300 -0.053 0.000 1.193 157 P CA 0.081 63.220 63.100 0.066 0.000 0.770 157 P CB 0.806 32.686 31.700 0.301 0.000 0.836 158 D N 0.795 121.126 120.400 -0.116 0.000 2.424 158 D HA 0.127 4.763 4.640 -0.007 0.000 0.244 158 D C 0.128 176.241 176.300 -0.311 0.000 1.134 158 D CA 0.161 54.050 54.000 -0.186 0.000 0.881 158 D CB 0.885 41.611 40.800 -0.124 0.000 1.191 158 D HN 0.036 nan 8.370 nan 0.000 0.445 159 V N 3.722 123.489 119.914 -0.245 0.000 2.532 159 V HA 0.238 4.353 4.120 -0.007 0.000 0.295 159 V C -2.126 173.905 176.094 -0.105 0.000 1.041 159 V CA -1.863 60.172 62.300 -0.443 0.000 0.926 159 V CB 1.565 33.369 31.823 -0.030 0.000 0.992 159 V HN 0.372 nan 8.190 nan 0.000 0.457 160 P HA 0.243 nan 4.420 nan 0.000 0.260 160 P C 0.861 178.194 177.300 0.056 0.000 1.207 160 P CA 1.338 64.427 63.100 -0.019 0.000 0.780 160 P CB 0.269 31.976 31.700 0.012 0.000 0.789 161 G N 2.110 110.913 108.800 0.006 0.000 2.218 161 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.216 161 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.216 161 G C 0.432 175.177 174.900 -0.259 0.000 0.994 161 G CA -0.475 44.544 45.100 -0.134 0.000 0.637 161 G HN 0.427 nan 8.290 nan 0.000 0.505 162 F N 1.640 121.598 119.950 0.012 0.000 2.639 162 F HA 0.384 4.907 4.527 -0.007 0.000 0.302 162 F C 2.107 177.730 175.800 -0.294 0.000 1.097 162 F CA 0.743 58.618 58.000 -0.208 0.000 1.294 162 F CB 0.981 39.920 39.000 -0.102 0.000 1.027 162 F HN 0.225 nan 8.300 nan 0.000 0.550 163 S N 1.139 116.851 115.700 0.022 0.000 2.474 163 S HA -0.154 4.312 4.470 -0.007 0.000 0.235 163 S C 1.872 176.489 174.600 0.027 0.000 0.997 163 S CA 1.111 59.321 58.200 0.017 0.000 0.949 163 S CB -0.456 62.776 63.200 0.053 0.000 0.766 163 S HN 0.645 nan 8.310 nan 0.000 0.517 164 W N 1.237 122.555 121.300 0.031 0.000 2.770 164 W HA 0.316 4.973 4.660 -0.006 0.000 0.256 164 W C -0.108 176.439 176.519 0.047 0.000 1.291 164 W CA -0.323 57.033 57.345 0.018 0.000 1.396 164 W CB -0.991 28.460 29.460 -0.015 0.000 1.114 164 W HN -0.026 nan 8.180 nan 0.000 0.637 165 V N 3.275 122.712 119.914 -0.794 0.000 2.637 165 V HA 0.135 4.251 4.120 -0.007 0.000 0.296 165 V C 0.262 176.229 176.094 -0.212 0.000 1.046 165 V CA 0.778 62.649 62.300 -0.716 0.000 1.066 165 V CB 0.961 32.359 31.823 -0.708 0.000 0.968 165 V HN -0.007 nan 8.190 nan 0.000 0.483 166 T N 6.569 121.062 114.554 -0.101 0.000 2.864 166 T HA 0.345 4.691 4.350 -0.007 0.000 0.299 166 T C -2.608 172.080 174.700 -0.020 0.000 1.011 166 T CA -1.168 60.913 62.100 -0.031 0.000 0.975 166 T CB 1.532 70.409 68.868 0.017 0.000 0.962 166 T HN 0.423 nan 8.240 nan 0.000 0.448 167 P HA 0.037 nan 4.420 nan 0.000 0.256 167 P C 0.873 178.169 177.300 -0.008 0.000 1.189 167 P CA -0.121 62.973 63.100 -0.010 0.000 0.808 167 P CB -0.211 31.480 31.700 -0.014 0.000 0.793 168 C N 3.960 123.258 119.300 -0.004 0.000 2.527 168 C HA 0.253 4.708 4.460 -0.007 0.000 0.280 168 C C 1.146 176.126 174.990 -0.017 0.000 1.353 168 C CA -0.196 58.819 59.018 -0.005 0.000 1.749 168 C CB -0.808 26.934 27.740 0.003 0.000 2.088 168 C HN 0.469 nan 8.230 nan 0.000 0.508 169 I N 1.805 122.361 120.570 -0.024 0.000 2.693 169 I HA 0.665 4.831 4.170 -0.007 0.000 0.303 169 I C -0.228 175.868 176.117 -0.034 0.000 1.025 169 I CA -0.383 60.898 61.300 -0.032 0.000 1.086 169 I CB 1.595 39.572 38.000 -0.039 0.000 1.268 169 I HN 0.324 nan 8.210 nan 0.000 0.440 170 S N 3.467 119.146 115.700 -0.035 0.000 2.745 170 S HA 0.696 5.162 4.470 -0.007 0.000 0.292 170 S C 1.152 175.730 174.600 -0.036 0.000 1.133 170 S CA -0.159 58.020 58.200 -0.035 0.000 0.998 170 S CB 1.479 64.660 63.200 -0.032 0.000 1.087 170 S HN 1.083 nan 8.310 nan 0.000 0.551 171 A N 0.591 123.391 122.820 -0.033 0.000 2.131 171 A HA -0.048 4.268 4.320 -0.007 0.000 0.220 171 A C 1.821 179.412 177.584 0.013 0.000 1.158 171 A CA 1.147 53.168 52.037 -0.026 0.000 0.665 171 A CB -0.605 18.374 19.000 -0.035 0.000 0.795 171 A HN 0.641 nan 8.150 nan 0.000 0.460 172 K N 0.254 120.658 120.400 0.006 0.000 2.400 172 K HA 0.018 4.334 4.320 -0.007 0.000 0.194 172 K C 0.142 176.731 176.600 -0.018 0.000 1.033 172 K CA 0.594 56.890 56.287 0.015 0.000 1.021 172 K CB -0.011 32.457 32.500 -0.053 0.000 0.808 172 K HN 0.504 nan 8.250 nan 0.000 0.505 173 D N 0.149 120.539 120.400 -0.017 0.000 2.342 173 D HA 0.096 4.732 4.640 -0.007 0.000 0.221 173 D C 0.259 176.558 176.300 -0.002 0.000 1.101 173 D CA 0.042 54.029 54.000 -0.022 0.000 0.837 173 D CB 0.817 41.595 40.800 -0.036 0.000 0.938 173 D HN 0.145 nan 8.370 nan 0.000 0.508 174 I N 0.413 120.984 120.570 0.002 0.000 2.730 174 I HA 0.333 4.498 4.170 -0.007 0.000 0.298 174 I C -1.605 174.454 176.117 -0.097 0.000 1.089 174 I CA -0.828 60.422 61.300 -0.084 0.000 1.041 174 I CB 2.482 40.350 38.000 -0.220 0.000 1.235 174 I HN -0.404 nan 8.210 nan 0.000 0.423 175 V N 6.712 126.518 119.914 -0.179 0.000 2.623 175 V HA 0.406 4.522 4.120 -0.007 0.000 0.304 175 V C -1.279 174.675 176.094 -0.233 0.000 1.054 175 V CA -0.517 61.660 62.300 -0.205 0.000 0.882 175 V CB 1.819 33.522 31.823 -0.201 0.000 1.002 175 V HN 0.528 nan 8.190 nan 0.000 0.424 176 Y N 4.562 124.845 120.300 -0.029 0.000 2.352 176 Y HA 0.734 5.280 4.550 -0.007 0.000 0.326 176 Y C 0.209 176.102 175.900 -0.011 0.000 1.166 176 Y CA -0.747 57.386 58.100 0.055 0.000 1.182 176 Y CB 1.635 40.152 38.460 0.094 0.000 1.216 176 Y HN 0.420 nan 8.280 nan 0.000 0.474 177 I N 1.382 122.064 120.570 0.187 0.000 2.548 177 I HA 0.457 4.623 4.170 -0.007 0.000 0.287 177 I C 0.337 176.498 176.117 0.074 0.000 1.103 177 I CA -0.443 60.906 61.300 0.083 0.000 1.049 177 I CB 2.115 40.107 38.000 -0.014 0.000 1.232 177 I HN 0.802 nan 8.210 nan 0.000 0.429 178 G N 5.076 113.917 108.800 0.067 0.000 2.184 178 G HA2 -0.169 3.787 3.960 -0.007 0.000 0.206 178 G HA3 -0.169 3.787 3.960 -0.007 0.000 0.206 178 G C 0.133 175.030 174.900 -0.006 0.000 0.995 178 G CA -0.696 44.421 45.100 0.028 0.000 0.651 178 G HN 0.456 nan 8.290 nan 0.000 0.511 179 L N 0.347 121.564 121.223 -0.010 0.000 2.543 179 L HA 0.326 4.661 4.340 -0.007 0.000 0.285 179 L C 1.715 178.527 176.870 -0.097 0.000 1.236 179 L CA 1.390 56.187 54.840 -0.072 0.000 0.871 179 L CB 0.342 42.339 42.059 -0.104 0.000 1.121 179 L HN 0.601 nan 8.230 nan 0.000 0.501 180 R N 0.109 120.539 120.500 -0.117 0.000 2.371 180 R HA 0.126 4.462 4.340 -0.007 0.000 0.261 180 R C -0.726 175.522 176.300 -0.086 0.000 0.768 180 R CA -0.343 55.699 56.100 -0.098 0.000 0.992 180 R CB 0.181 30.433 30.300 -0.080 0.000 1.687 180 R HN 0.540 nan 8.270 nan 0.000 0.463 181 D N 1.405 121.750 120.400 -0.092 0.000 2.517 181 D HA 0.244 4.880 4.640 -0.007 0.000 0.263 181 D C -1.391 174.937 176.300 0.047 0.000 1.233 181 D CA -0.256 53.739 54.000 -0.008 0.000 0.849 181 D CB 1.645 42.468 40.800 0.038 0.000 1.261 181 D HN 0.073 nan 8.370 nan 0.000 0.516 182 V N 2.365 122.281 119.914 0.004 0.000 2.417 182 V HA 0.384 4.500 4.120 -0.007 0.000 0.291 182 V C 0.372 176.478 176.094 0.020 0.000 1.024 182 V CA -0.976 61.334 62.300 0.016 0.000 0.861 182 V CB 1.677 33.506 31.823 0.009 0.000 0.985 182 V HN 0.299 nan 8.190 nan 0.000 0.436 183 D N 5.787 126.205 120.400 0.031 0.000 2.368 183 D HA 0.153 4.789 4.640 -0.007 0.000 0.240 183 D C -1.428 174.903 176.300 0.051 0.000 1.169 183 D CA -1.445 52.571 54.000 0.027 0.000 0.906 183 D CB 1.101 41.910 40.800 0.016 0.000 1.187 183 D HN 0.248 nan 8.370 nan 0.000 0.435 184 P HA -0.106 nan 4.420 nan 0.000 0.215 184 P C 1.382 178.753 177.300 0.119 0.000 1.157 184 P CA 1.535 64.682 63.100 0.078 0.000 0.868 184 P CB 0.147 31.868 31.700 0.035 0.000 0.788 185 G N 0.019 108.857 108.800 0.063 0.000 2.446 185 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.217 185 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.217 185 G C 1.445 176.402 174.900 0.096 0.000 1.168 185 G CA 0.761 45.899 45.100 0.064 0.000 0.771 185 G HN 0.290 nan 8.290 nan 0.000 0.551 186 E N -0.601 119.630 120.200 0.051 0.000 2.077 186 E HA -0.154 4.191 4.350 -0.007 0.000 0.193 186 E C 2.170 178.794 176.600 0.040 0.000 0.989 186 E CA 0.767 57.173 56.400 0.010 0.000 0.800 186 E CB -0.333 29.352 29.700 -0.025 0.000 0.746 186 E HN 0.594 nan 8.360 nan 0.000 0.452 187 H N -0.249 118.825 119.070 0.008 0.000 2.387 187 H HA -0.186 4.365 4.556 -0.007 0.000 0.299 187 H C 2.045 177.392 175.328 0.032 0.000 1.090 187 H CA 1.554 57.615 56.048 0.021 0.000 1.332 187 H CB -0.012 29.774 29.762 0.039 0.000 1.386 187 H HN 0.229 nan 8.280 nan 0.000 0.516 188 Y N 1.355 121.614 120.300 -0.069 0.000 2.145 188 Y HA -0.207 4.339 4.550 -0.007 0.000 0.286 188 Y C 2.575 178.388 175.900 -0.145 0.000 1.145 188 Y CA 1.803 59.835 58.100 -0.114 0.000 1.148 188 Y CB -0.617 37.818 38.460 -0.042 0.000 0.981 188 Y HN 0.119 nan 8.280 nan 0.000 0.507 189 I N 0.702 121.210 120.570 -0.104 0.000 2.127 189 I HA -0.341 3.824 4.170 -0.007 0.000 0.241 189 I C 2.539 178.509 176.117 -0.245 0.000 1.075 189 I CA 2.179 63.373 61.300 -0.177 0.000 1.334 189 I CB -0.695 37.264 38.000 -0.067 0.000 1.040 189 I HN 0.424 nan 8.210 nan 0.000 0.405 190 I N -1.154 119.283 120.570 -0.222 0.000 2.394 190 I HA -0.201 3.965 4.170 -0.007 0.000 0.251 190 I C 2.384 178.304 176.117 -0.329 0.000 1.136 190 I CA 1.395 62.554 61.300 -0.234 0.000 1.425 190 I CB -0.478 37.404 38.000 -0.196 0.000 1.079 190 I HN 0.064 nan 8.210 nan 0.000 0.425 191 K N 1.403 121.557 120.400 -0.410 0.000 2.025 191 K HA -0.041 4.274 4.320 -0.007 0.000 0.207 191 K C 2.196 178.585 176.600 -0.351 0.000 1.049 191 K CA 1.964 58.010 56.287 -0.402 0.000 0.933 191 K CB -0.955 31.268 32.500 -0.461 0.000 0.714 191 K HN 0.392 nan 8.250 nan 0.000 0.438 192 T N 1.937 116.222 114.554 -0.448 0.000 2.746 192 T HA -0.092 4.253 4.350 -0.007 0.000 0.267 192 T C 1.639 176.186 174.700 -0.255 0.000 1.039 192 T CA 0.983 62.837 62.100 -0.409 0.000 1.142 192 T CB -0.067 68.432 68.868 -0.615 0.000 0.866 192 T HN -0.038 nan 8.240 nan 0.000 0.444 193 L N 0.387 121.473 121.223 -0.228 0.000 2.591 193 L HA 0.358 4.693 4.340 -0.007 0.000 0.228 193 L C 1.716 178.507 176.870 -0.132 0.000 1.133 193 L CA 0.429 55.179 54.840 -0.150 0.000 0.880 193 L CB -0.980 41.005 42.059 -0.123 0.000 1.033 193 L HN 0.441 nan 8.230 nan 0.000 0.450 194 G N 0.722 109.417 108.800 -0.174 0.000 2.314 194 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.292 194 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.292 194 G C 0.291 175.100 174.900 -0.153 0.000 1.059 194 G CA 0.120 45.122 45.100 -0.163 0.000 0.982 194 G HN 0.330 nan 8.290 nan 0.000 0.505 195 I N -0.390 120.065 120.570 -0.192 0.000 2.441 195 I HA 0.251 4.416 4.170 -0.007 0.000 0.287 195 I C 0.857 176.825 176.117 -0.248 0.000 1.049 195 I CA -0.826 60.392 61.300 -0.137 0.000 1.381 195 I CB 1.024 39.001 38.000 -0.038 0.000 1.409 195 I HN 0.023 nan 8.210 nan 0.000 0.523 196 K N 7.406 127.680 120.400 -0.209 0.000 2.416 196 K HA 0.155 4.470 4.320 -0.007 0.000 0.283 196 K C -0.989 175.590 176.600 -0.035 0.000 1.037 196 K CA 0.302 56.407 56.287 -0.302 0.000 0.995 196 K CB 0.176 32.175 32.500 -0.835 0.000 0.938 196 K HN 0.452 nan 8.250 nan 0.000 0.475 197 Y N 2.078 122.395 120.300 0.028 0.000 2.597 197 Y HA 0.619 5.164 4.550 -0.008 0.000 0.340 197 Y C -1.671 174.488 175.900 0.432 0.000 1.097 197 Y CA -2.171 56.008 58.100 0.132 0.000 1.037 197 Y CB 0.572 39.130 38.460 0.164 0.000 1.305 197 Y HN 0.267 nan 8.280 nan 0.000 0.463 198 F N 2.279 122.279 119.950 0.083 0.000 2.676 198 F HA 0.475 4.998 4.527 -0.007 0.000 0.371 198 F C 0.479 176.194 175.800 -0.142 0.000 1.141 198 F CA -1.274 56.688 58.000 -0.063 0.000 1.133 198 F CB 1.171 40.161 39.000 -0.016 0.000 1.376 198 F HN 0.657 nan 8.300 nan 0.000 0.491 199 S N 2.210 117.816 115.700 -0.158 0.000 2.626 199 S HA 0.219 4.685 4.470 -0.007 0.000 0.257 199 S C 1.495 176.047 174.600 -0.080 0.000 1.288 199 S CA -0.666 57.434 58.200 -0.167 0.000 0.980 199 S CB 0.818 63.841 63.200 -0.295 0.000 0.975 199 S HN 0.402 nan 8.310 nan 0.000 0.577 200 M N 1.215 120.774 119.600 -0.068 0.000 2.267 200 M HA -0.074 4.401 4.480 -0.007 0.000 0.263 200 M C 2.489 178.756 176.300 -0.055 0.000 1.063 200 M CA 2.074 57.349 55.300 -0.040 0.000 1.090 200 M CB -2.415 30.165 32.600 -0.033 0.000 1.392 200 M HN 1.032 nan 8.290 nan 0.000 0.422 201 T N -1.446 113.058 114.554 -0.082 0.000 2.867 201 T HA -0.117 4.228 4.350 -0.007 0.000 0.268 201 T C 1.612 176.255 174.700 -0.096 0.000 1.057 201 T CA 1.470 63.522 62.100 -0.081 0.000 1.136 201 T CB 0.037 68.855 68.868 -0.084 0.000 0.874 201 T HN 0.240 nan 8.240 nan 0.000 0.466 202 E N 0.796 120.920 120.200 -0.126 0.000 2.107 202 E HA 0.040 4.386 4.350 -0.007 0.000 0.191 202 E C 2.346 178.853 176.600 -0.154 0.000 0.982 202 E CA 0.816 57.109 56.400 -0.178 0.000 0.809 202 E CB -0.527 29.008 29.700 -0.275 0.000 0.756 202 E HN 0.438 nan 8.360 nan 0.000 0.459 203 V N 1.560 121.425 119.914 -0.081 0.000 2.427 203 V HA -0.228 3.888 4.120 -0.007 0.000 0.248 203 V C 1.437 177.502 176.094 -0.048 0.000 1.051 203 V CA 1.846 64.122 62.300 -0.039 0.000 1.048 203 V CB -0.431 31.399 31.823 0.011 0.000 0.666 203 V HN 0.215 nan 8.190 nan 0.000 0.456 204 D N 0.062 120.433 120.400 -0.048 0.000 2.117 204 D HA -0.152 4.483 4.640 -0.007 0.000 0.198 204 D C 2.163 178.432 176.300 -0.053 0.000 0.982 204 D CA 1.369 55.344 54.000 -0.042 0.000 0.828 204 D CB -0.144 40.633 40.800 -0.037 0.000 0.967 204 D HN 0.437 nan 8.370 nan 0.000 0.464 205 K N 0.572 120.930 120.400 -0.069 0.000 2.025 205 K HA -0.064 4.252 4.320 -0.007 0.000 0.207 205 K C 2.132 178.685 176.600 -0.079 0.000 1.049 205 K CA 0.801 57.044 56.287 -0.073 0.000 0.933 205 K CB 0.002 32.450 32.500 -0.086 0.000 0.714 205 K HN 0.104 nan 8.250 nan 0.000 0.438 206 L N -0.402 120.760 121.223 -0.102 0.000 2.253 206 L HA 0.205 4.541 4.340 -0.007 0.000 0.205 206 L C 0.701 177.527 176.870 -0.074 0.000 1.078 206 L CA 0.322 55.102 54.840 -0.100 0.000 0.805 206 L CB -0.016 41.948 42.059 -0.158 0.000 0.963 206 L HN 0.499 nan 8.230 nan 0.000 0.459 207 G N 0.344 109.102 108.800 -0.069 0.000 2.907 207 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.686 207 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.686 207 G C 0.052 174.913 174.900 -0.065 0.000 1.115 207 G CA -0.274 44.784 45.100 -0.071 0.000 0.760 207 G HN 0.015 nan 8.290 nan 0.000 0.620 208 I N 2.454 122.977 120.570 -0.079 0.000 2.315 208 I HA -0.043 4.123 4.170 -0.007 0.000 0.251 208 I C 2.522 178.622 176.117 -0.029 0.000 1.125 208 I CA 3.266 64.544 61.300 -0.037 0.000 1.392 208 I CB -0.526 37.444 38.000 -0.051 0.000 1.065 208 I HN 0.961 nan 8.210 nan 0.000 0.424 209 G N -0.119 108.570 108.800 -0.185 0.000 2.459 209 G HA2 -0.355 3.601 3.960 -0.007 0.000 0.217 209 G HA3 -0.355 3.601 3.960 -0.007 0.000 0.217 209 G C 1.730 176.691 174.900 0.101 0.000 1.183 209 G CA 1.054 46.114 45.100 -0.067 0.000 0.776 209 G HN 0.344 nan 8.290 nan 0.000 0.552 210 K N 0.267 120.691 120.400 0.040 0.000 2.217 210 K HA 0.093 4.409 4.320 -0.007 0.000 0.202 210 K C 2.439 179.095 176.600 0.093 0.000 1.051 210 K CA 0.745 57.064 56.287 0.054 0.000 0.952 210 K CB -0.522 31.977 32.500 -0.002 0.000 0.736 210 K HN 0.188 nan 8.250 nan 0.000 0.453 211 V N 0.647 120.627 119.914 0.111 0.000 2.307 211 V HA -0.231 3.884 4.120 -0.007 0.000 0.245 211 V C 2.236 178.518 176.094 0.313 0.000 1.045 211 V CA 1.600 64.075 62.300 0.291 0.000 1.024 211 V CB -0.399 31.616 31.823 0.321 0.000 0.651 211 V HN 0.331 nan 8.190 nan 0.000 0.449 212 M N -0.708 118.984 119.600 0.152 0.000 2.229 212 M HA -0.130 4.346 4.480 -0.007 0.000 0.264 212 M C 2.086 178.351 176.300 -0.059 0.000 1.063 212 M CA 1.357 56.615 55.300 -0.069 0.000 1.114 212 M CB -1.194 31.411 32.600 0.009 0.000 1.387 212 M HN 0.460 nan 8.290 nan 0.000 0.420 213 E N 0.399 120.687 120.200 0.148 0.000 2.077 213 E HA -0.189 4.157 4.350 -0.007 0.000 0.193 213 E C 1.810 178.533 176.600 0.205 0.000 0.989 213 E CA 1.165 57.691 56.400 0.209 0.000 0.800 213 E CB 0.181 29.985 29.700 0.174 0.000 0.746 213 E HN 0.536 nan 8.360 nan 0.000 0.452 214 E N -0.646 119.679 120.200 0.210 0.000 2.158 214 E HA -0.125 4.221 4.350 -0.007 0.000 0.191 214 E C 2.196 178.940 176.600 0.241 0.000 0.982 214 E CA 1.432 57.986 56.400 0.258 0.000 0.823 214 E CB 0.056 29.951 29.700 0.325 0.000 0.766 214 E HN 0.386 nan 8.360 nan 0.000 0.468 215 T N -0.807 113.800 114.554 0.088 0.000 2.821 215 T HA -0.134 4.211 4.350 -0.007 0.000 0.267 215 T C 1.702 176.451 174.700 0.082 0.000 1.046 215 T CA 0.747 62.798 62.100 -0.082 0.000 1.139 215 T CB -0.368 68.277 68.868 -0.372 0.000 0.871 215 T HN -0.048 nan 8.240 nan 0.000 0.454 216 F N 3.067 123.078 119.950 0.102 0.000 2.075 216 F HA 0.011 4.533 4.527 -0.008 0.000 0.297 216 F C 3.165 179.014 175.800 0.082 0.000 1.113 216 F CA 0.901 58.945 58.000 0.074 0.000 1.218 216 F CB -1.250 37.782 39.000 0.053 0.000 0.984 216 F HN 0.373 nan 8.300 nan 0.000 0.472 217 S N -0.926 114.954 115.700 0.300 0.000 2.419 217 S HA -0.284 4.182 4.470 -0.007 0.000 0.233 217 S C 1.950 176.661 174.600 0.185 0.000 1.016 217 S CA 1.175 59.494 58.200 0.199 0.000 0.974 217 S CB -1.385 61.920 63.200 0.177 0.000 0.786 217 S HN 0.494 nan 8.310 nan 0.000 0.492 218 Y N 2.086 122.444 120.300 0.098 0.000 2.176 218 Y HA 0.228 4.773 4.550 -0.007 0.000 0.291 218 Y C 1.911 177.840 175.900 0.047 0.000 1.122 218 Y CA 1.187 59.325 58.100 0.063 0.000 1.128 218 Y CB -0.300 38.190 38.460 0.050 0.000 1.005 218 Y HN 0.199 nan 8.280 nan 0.000 0.509 219 L N -0.468 120.788 121.223 0.055 0.000 2.341 219 L HA -0.009 4.327 4.340 -0.007 0.000 0.214 219 L C 1.323 178.182 176.870 -0.018 0.000 1.115 219 L CA 0.616 55.431 54.840 -0.042 0.000 0.820 219 L CB -0.057 42.062 42.059 0.100 0.000 0.944 219 L HN 0.246 nan 8.230 nan 0.000 0.452 220 L N -1.706 119.545 121.223 0.046 0.000 2.858 220 L HA 0.292 4.628 4.340 -0.007 0.000 0.251 220 L C 2.252 179.124 176.870 0.002 0.000 1.149 220 L CA 0.067 54.917 54.840 0.017 0.000 0.955 220 L CB -0.085 41.988 42.059 0.023 0.000 1.289 220 L HN 0.094 nan 8.230 nan 0.000 0.542 221 G N 1.005 109.811 108.800 0.010 0.000 2.529 221 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.219 221 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.219 221 G C 1.747 176.640 174.900 -0.012 0.000 1.177 221 G CA 0.814 45.919 45.100 0.010 0.000 0.773 221 G HN 0.249 nan 8.290 nan 0.000 0.573 222 R N -0.522 119.958 120.500 -0.033 0.000 2.052 222 R HA 0.143 4.479 4.340 -0.007 0.000 0.224 222 R C 0.282 176.564 176.300 -0.030 0.000 1.149 222 R CA 0.729 56.809 56.100 -0.033 0.000 0.962 222 R CB -0.005 30.267 30.300 -0.046 0.000 0.856 222 R HN 0.129 nan 8.270 nan 0.000 0.433 223 K N 1.429 121.806 120.400 -0.037 0.000 2.316 223 K HA 0.283 4.599 4.320 -0.007 0.000 0.251 223 K C -0.900 175.680 176.600 -0.033 0.000 0.934 223 K CA -0.927 55.341 56.287 -0.032 0.000 0.802 223 K CB 2.100 34.581 32.500 -0.031 0.000 1.171 223 K HN -0.267 nan 8.250 nan 0.000 0.426 224 K N 3.204 123.584 120.400 -0.033 0.000 2.312 224 K HA 0.207 4.522 4.320 -0.007 0.000 0.287 224 K C 0.196 176.775 176.600 -0.036 0.000 1.062 224 K CA -0.133 56.129 56.287 -0.041 0.000 0.934 224 K CB 0.589 33.060 32.500 -0.049 0.000 1.027 224 K HN 0.580 nan 8.250 nan 0.000 0.478 225 R N 2.247 122.726 120.500 -0.036 0.000 2.799 225 R HA 0.590 4.926 4.340 -0.007 0.000 0.270 225 R C -2.850 173.424 176.300 -0.043 0.000 1.010 225 R CA -2.310 53.770 56.100 -0.034 0.000 0.916 225 R CB 0.294 30.579 30.300 -0.025 0.000 1.228 225 R HN 0.212 nan 8.270 nan 0.000 0.469 226 P HA 0.149 nan 4.420 nan 0.000 0.267 226 P C -0.542 176.757 177.300 -0.002 0.000 1.200 226 P CA 0.080 63.136 63.100 -0.074 0.000 0.772 226 P CB 0.475 32.059 31.700 -0.193 0.000 0.855 227 I N 2.120 122.723 120.570 0.055 0.000 2.433 227 I HA 0.250 4.415 4.170 -0.007 0.000 0.292 227 I C 0.043 176.273 176.117 0.189 0.000 1.001 227 I CA -0.652 60.713 61.300 0.108 0.000 1.119 227 I CB 1.413 39.480 38.000 0.110 0.000 1.289 227 I HN 0.412 nan 8.210 nan 0.000 0.438 228 H N 6.398 125.537 119.070 0.116 0.000 2.581 228 H HA 0.407 4.958 4.556 -0.008 0.000 0.308 228 H C -1.135 174.272 175.328 0.131 0.000 1.040 228 H CA -0.648 55.510 56.048 0.183 0.000 1.231 228 H CB 1.190 31.059 29.762 0.179 0.000 1.396 228 H HN 0.393 nan 8.280 nan 0.000 0.467 229 L N 4.848 125.996 121.223 -0.125 0.000 2.259 229 L HA 0.341 4.676 4.340 -0.007 0.000 0.288 229 L C -0.490 176.323 176.870 -0.094 0.000 1.051 229 L CA 0.101 54.915 54.840 -0.043 0.000 0.824 229 L CB 0.887 42.942 42.059 -0.007 0.000 1.206 229 L HN 0.547 nan 8.230 nan 0.000 0.429 230 S N 5.522 121.207 115.700 -0.026 0.000 2.434 230 S HA 0.406 4.872 4.470 -0.007 0.000 0.318 230 S C -0.705 173.726 174.600 -0.281 0.000 1.062 230 S CA -0.457 57.668 58.200 -0.125 0.000 1.116 230 S CB -0.290 62.735 63.200 -0.292 0.000 0.977 230 S HN 0.440 nan 8.310 nan 0.000 0.480 231 F N 4.587 124.387 119.950 -0.250 0.000 2.404 231 F HA 0.352 4.874 4.527 -0.007 0.000 0.358 231 F C 0.322 175.926 175.800 -0.325 0.000 1.120 231 F CA -1.028 56.835 58.000 -0.228 0.000 1.144 231 F CB 0.793 39.713 39.000 -0.134 0.000 1.133 231 F HN 0.446 nan 8.300 nan 0.000 0.495 232 D N 4.973 125.262 120.400 -0.184 0.000 2.274 232 D HA 0.069 4.704 4.640 -0.007 0.000 0.239 232 D C 0.895 177.317 176.300 0.203 0.000 1.104 232 D CA -0.035 53.894 54.000 -0.118 0.000 0.840 232 D CB 1.930 42.723 40.800 -0.012 0.000 1.100 232 D HN 0.453 nan 8.370 nan 0.000 0.477 233 V N 3.691 123.724 119.914 0.198 0.000 2.828 233 V HA -0.254 3.862 4.120 -0.007 0.000 0.260 233 V C 1.302 177.527 176.094 0.218 0.000 1.101 233 V CA 2.287 64.725 62.300 0.230 0.000 1.123 233 V CB -0.443 31.451 31.823 0.118 0.000 0.704 233 V HN 0.648 nan 8.190 nan 0.000 0.493 234 D N -1.072 119.444 120.400 0.193 0.000 2.336 234 D HA 0.064 4.700 4.640 -0.007 0.000 0.229 234 D C 1.884 178.274 176.300 0.150 0.000 1.061 234 D CA 0.805 54.915 54.000 0.182 0.000 0.875 234 D CB -0.291 40.648 40.800 0.231 0.000 0.904 234 D HN 0.320 nan 8.370 nan 0.000 0.525 235 G N 0.235 109.134 108.800 0.165 0.000 2.422 235 G HA2 -0.032 3.924 3.960 -0.007 0.000 0.218 235 G HA3 -0.032 3.924 3.960 -0.007 0.000 0.218 235 G C 0.718 175.709 174.900 0.151 0.000 1.140 235 G CA 0.204 45.361 45.100 0.096 0.000 0.775 235 G HN 0.276 nan 8.290 nan 0.000 0.545 236 L N 0.120 121.490 121.223 0.244 0.000 2.439 236 L HA 0.296 4.632 4.340 -0.007 0.000 0.259 236 L C 0.242 177.254 176.870 0.238 0.000 1.129 236 L CA -1.055 53.955 54.840 0.284 0.000 0.803 236 L CB 0.714 42.993 42.059 0.367 0.000 1.161 236 L HN 0.011 nan 8.230 nan 0.000 0.462 237 D N 1.013 121.576 120.400 0.272 0.000 2.399 237 D HA 0.040 4.675 4.640 -0.007 0.000 0.241 237 D C -1.790 174.536 176.300 0.044 0.000 1.133 237 D CA -1.357 52.711 54.000 0.113 0.000 0.890 237 D CB 1.814 42.640 40.800 0.042 0.000 1.201 237 D HN 0.195 nan 8.370 nan 0.000 0.432 238 P HA -0.136 nan 4.420 nan 0.000 0.220 238 P C 1.420 178.660 177.300 -0.100 0.000 1.144 238 P CA 0.486 63.575 63.100 -0.018 0.000 0.800 238 P CB 0.326 32.017 31.700 -0.016 0.000 0.772 239 V N -2.105 117.653 119.914 -0.260 0.000 2.759 239 V HA -0.185 3.931 4.120 -0.007 0.000 0.256 239 V C 1.587 177.398 176.094 -0.471 0.000 1.080 239 V CA 1.721 63.766 62.300 -0.425 0.000 1.101 239 V CB -0.986 30.439 31.823 -0.663 0.000 0.698 239 V HN 0.048 nan 8.190 nan 0.000 0.477 240 F N -0.235 119.723 119.950 0.015 0.000 2.553 240 F HA 0.153 4.675 4.527 -0.007 0.000 0.282 240 F C 1.473 177.270 175.800 -0.005 0.000 1.089 240 F CA 0.720 58.715 58.000 -0.009 0.000 1.411 240 F CB -0.277 38.746 39.000 0.039 0.000 1.125 240 F HN 0.150 nan 8.300 nan 0.000 0.610 241 T N -1.497 113.167 114.554 0.183 0.000 3.401 241 T HA 0.300 4.646 4.350 -0.007 0.000 0.341 241 T C -2.158 172.589 174.700 0.079 0.000 1.674 241 T CA -1.737 60.438 62.100 0.125 0.000 1.600 241 T CB 1.054 70.015 68.868 0.156 0.000 0.974 241 T HN -0.143 nan 8.240 nan 0.000 0.672 242 P HA 0.087 nan 4.420 nan 0.000 0.220 242 P C 0.916 178.238 177.300 0.036 0.000 1.152 242 P CA 0.428 63.544 63.100 0.027 0.000 0.812 242 P CB -0.085 31.616 31.700 0.003 0.000 0.792 243 A N 0.822 123.664 122.820 0.037 0.000 3.046 243 A HA 0.325 4.640 4.320 -0.007 0.000 0.259 243 A C 0.224 177.837 177.584 0.048 0.000 1.843 243 A CA 0.296 52.355 52.037 0.036 0.000 1.451 243 A CB -1.413 17.604 19.000 0.028 0.000 1.025 243 A HN 0.221 nan 8.150 nan 0.000 0.625 244 T N -2.207 112.382 114.554 0.058 0.000 2.887 244 T HA 0.577 4.923 4.350 -0.007 0.000 0.292 244 T C 1.310 176.052 174.700 0.071 0.000 1.087 244 T CA -0.048 62.097 62.100 0.075 0.000 1.009 244 T CB 1.654 70.587 68.868 0.109 0.000 1.203 244 T HN 0.284 nan 8.240 nan 0.000 0.518 245 G N 0.173 109.021 108.800 0.079 0.000 2.426 245 G HA2 0.144 4.099 3.960 -0.007 0.000 0.214 245 G HA3 0.144 4.099 3.960 -0.007 0.000 0.214 245 G C 0.481 175.436 174.900 0.093 0.000 1.156 245 G CA 0.254 45.392 45.100 0.064 0.000 0.802 245 G HN 0.698 nan 8.290 nan 0.000 0.534 246 T N 2.925 117.566 114.554 0.145 0.000 3.427 246 T HA 0.364 4.710 4.350 -0.007 0.000 0.306 246 T C -2.762 172.075 174.700 0.227 0.000 1.733 246 T CA -0.990 61.217 62.100 0.178 0.000 1.599 246 T CB 1.754 70.714 68.868 0.152 0.000 0.964 246 T HN 0.100 nan 8.240 nan 0.000 0.701 247 P HA 0.338 nan 4.420 nan 0.000 0.271 247 P C -0.705 176.655 177.300 0.099 0.000 1.216 247 P CA -0.236 62.935 63.100 0.118 0.000 0.771 247 P CB 1.260 33.005 31.700 0.075 0.000 0.864 248 V N 4.170 124.127 119.914 0.072 0.000 2.531 248 V HA 0.186 4.301 4.120 -0.007 0.000 0.301 248 V C 0.732 176.834 176.094 0.014 0.000 1.034 248 V CA -0.980 61.342 62.300 0.036 0.000 0.865 248 V CB 1.921 33.740 31.823 -0.006 0.000 0.995 248 V HN 0.486 nan 8.190 nan 0.000 0.424 249 V N 1.774 121.692 119.914 0.007 0.000 2.963 249 V HA 0.770 4.885 4.120 -0.007 0.000 0.306 249 V C 1.141 177.232 176.094 -0.005 0.000 1.077 249 V CA 0.549 62.846 62.300 -0.004 0.000 1.124 249 V CB 0.529 32.346 31.823 -0.011 0.000 0.987 249 V HN 1.858 nan 8.190 nan 0.000 0.487 250 G N 1.630 110.429 108.800 -0.002 0.000 2.204 250 G HA2 0.031 3.986 3.960 -0.007 0.000 0.244 250 G HA3 0.031 3.986 3.960 -0.007 0.000 0.244 250 G C 0.354 175.266 174.900 0.020 0.000 1.062 250 G CA 0.204 45.307 45.100 0.005 0.000 0.798 250 G HN 1.721 nan 8.290 nan 0.000 0.496 251 G N -1.189 107.638 108.800 0.045 0.000 2.641 251 G HA2 0.696 4.652 3.960 -0.007 0.000 0.239 251 G HA3 0.696 4.652 3.960 -0.007 0.000 0.239 251 G C 0.344 175.316 174.900 0.121 0.000 1.402 251 G CA -1.162 43.979 45.100 0.070 0.000 1.046 251 G HN 0.672 nan 8.290 nan 0.000 0.565 252 L N 1.437 122.750 121.223 0.150 0.000 2.367 252 L HA 0.258 4.594 4.340 -0.007 0.000 0.275 252 L C 1.247 178.280 176.870 0.272 0.000 1.129 252 L CA -0.500 54.444 54.840 0.173 0.000 0.839 252 L CB 1.090 43.240 42.059 0.152 0.000 1.133 252 L HN 0.621 nan 8.230 nan 0.000 0.453 253 S N 1.947 117.787 115.700 0.232 0.000 2.608 253 S HA -0.011 4.455 4.470 -0.007 0.000 0.261 253 S C 0.908 175.395 174.600 -0.188 0.000 1.314 253 S CA -0.347 57.998 58.200 0.243 0.000 0.992 253 S CB 0.491 63.800 63.200 0.182 0.000 0.935 253 S HN 0.560 nan 8.310 nan 0.000 0.564 254 Y N 1.576 121.211 120.300 -1.107 0.000 2.224 254 Y HA -0.072 4.474 4.550 -0.008 0.000 0.289 254 Y C 2.464 178.163 175.900 -0.334 0.000 1.146 254 Y CA 1.646 59.236 58.100 -0.849 0.000 1.182 254 Y CB -0.428 37.373 38.460 -1.099 0.000 0.983 254 Y HN 0.702 nan 8.280 nan 0.000 0.524 255 R N 0.059 120.383 120.500 -0.294 0.000 2.075 255 R HA -0.136 4.199 4.340 -0.007 0.000 0.232 255 R C 2.208 178.451 176.300 -0.095 0.000 1.126 255 R CA 1.788 57.765 56.100 -0.205 0.000 0.963 255 R CB -0.252 29.995 30.300 -0.088 0.000 0.858 255 R HN 0.462 nan 8.270 nan 0.000 0.435 256 E N -0.467 119.710 120.200 -0.039 0.000 2.072 256 E HA -0.109 4.237 4.350 -0.007 0.000 0.191 256 E C 2.091 178.746 176.600 0.091 0.000 0.985 256 E CA 1.045 57.473 56.400 0.046 0.000 0.801 256 E CB -0.149 29.583 29.700 0.054 0.000 0.750 256 E HN 0.478 nan 8.360 nan 0.000 0.452 257 G N 1.341 110.169 108.800 0.047 0.000 2.418 257 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.217 257 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.217 257 G C 1.579 176.492 174.900 0.020 0.000 1.158 257 G CA 0.426 45.596 45.100 0.117 0.000 0.771 257 G HN 0.078 nan 8.290 nan 0.000 0.545 258 L N -1.147 119.994 121.223 -0.137 0.000 2.093 258 L HA -0.022 4.313 4.340 -0.007 0.000 0.208 258 L C 2.559 179.401 176.870 -0.047 0.000 1.085 258 L CA 0.943 55.680 54.840 -0.171 0.000 0.755 258 L CB -0.470 41.384 42.059 -0.340 0.000 0.904 258 L HN 0.257 nan 8.230 nan 0.000 0.435 259 Y N 1.043 121.292 120.300 -0.086 0.000 2.128 259 Y HA -0.294 4.251 4.550 -0.007 0.000 0.284 259 Y C 2.432 178.340 175.900 0.014 0.000 1.154 259 Y CA 1.650 59.732 58.100 -0.029 0.000 1.149 259 Y CB -0.219 38.230 38.460 -0.018 0.000 0.976 259 Y HN 0.012 nan 8.280 nan 0.000 0.505 260 I N -0.400 120.227 120.570 0.095 0.000 2.208 260 I HA -0.358 3.808 4.170 -0.007 0.000 0.245 260 I C 2.440 178.559 176.117 0.002 0.000 1.097 260 I CA 2.061 63.386 61.300 0.042 0.000 1.363 260 I CB -0.718 37.352 38.000 0.118 0.000 1.051 260 I HN 0.409 nan 8.210 nan 0.000 0.413 261 T N -2.541 112.018 114.554 0.008 0.000 2.985 261 T HA -0.073 4.273 4.350 -0.007 0.000 0.266 261 T C 1.599 176.277 174.700 -0.036 0.000 1.076 261 T CA 0.798 62.890 62.100 -0.014 0.000 1.135 261 T CB -0.247 68.581 68.868 -0.068 0.000 0.890 261 T HN 0.383 nan 8.240 nan 0.000 0.480 262 E N 0.671 120.816 120.200 -0.091 0.000 2.107 262 E HA -0.089 4.257 4.350 -0.007 0.000 0.191 262 E C 2.444 179.023 176.600 -0.035 0.000 0.982 262 E CA 0.859 57.212 56.400 -0.078 0.000 0.809 262 E CB 0.041 29.655 29.700 -0.142 0.000 0.756 262 E HN 0.483 nan 8.360 nan 0.000 0.459 263 E N 0.784 120.906 120.200 -0.130 0.000 2.047 263 E HA -0.122 4.223 4.350 -0.007 0.000 0.191 263 E C 2.168 178.864 176.600 0.160 0.000 0.987 263 E CA 0.660 57.054 56.400 -0.010 0.000 0.799 263 E CB -0.195 29.498 29.700 -0.011 0.000 0.752 263 E HN 0.311 nan 8.360 nan 0.000 0.449 264 I N 0.756 121.454 120.570 0.214 0.000 2.423 264 I HA -0.298 3.867 4.170 -0.007 0.000 0.254 264 I C 2.430 178.594 176.117 0.078 0.000 1.151 264 I CA 1.080 62.520 61.300 0.234 0.000 1.421 264 I CB -0.270 37.833 38.000 0.172 0.000 1.079 264 I HN 0.112 nan 8.210 nan 0.000 0.431 265 Y N 1.888 122.163 120.300 -0.041 0.000 2.220 265 Y HA -0.194 4.352 4.550 -0.008 0.000 0.291 265 Y C 2.344 178.217 175.900 -0.045 0.000 1.129 265 Y CA 1.459 59.526 58.100 -0.055 0.000 1.161 265 Y CB -0.222 38.193 38.460 -0.074 0.000 0.997 265 Y HN -0.059 nan 8.280 nan 0.000 0.522 266 K N -0.309 120.001 120.400 -0.150 0.000 2.211 266 K HA -0.158 4.158 4.320 -0.007 0.000 0.204 266 K C 2.066 178.482 176.600 -0.307 0.000 1.047 266 K CA 1.815 57.955 56.287 -0.245 0.000 0.935 266 K CB -0.371 32.086 32.500 -0.073 0.000 0.728 266 K HN 0.584 nan 8.250 nan 0.000 0.452 267 T N -2.521 111.845 114.554 -0.313 0.000 2.962 267 T HA -0.028 4.318 4.350 -0.007 0.000 0.270 267 T C 1.572 176.106 174.700 -0.277 0.000 1.088 267 T CA 0.978 62.858 62.100 -0.368 0.000 1.127 267 T CB -0.326 68.258 68.868 -0.473 0.000 0.883 267 T HN 0.367 nan 8.240 nan 0.000 0.493 268 G N 1.149 109.775 108.800 -0.290 0.000 2.166 268 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.260 268 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.260 268 G C 0.501 175.322 174.900 -0.132 0.000 0.986 268 G CA 0.538 45.500 45.100 -0.229 0.000 0.683 268 G HN 0.615 nan 8.290 nan 0.000 0.527 269 L N -0.513 120.636 121.223 -0.122 0.000 2.857 269 L HA 0.431 4.767 4.340 -0.007 0.000 0.249 269 L C 0.998 177.850 176.870 -0.030 0.000 1.172 269 L CA -0.684 54.109 54.840 -0.078 0.000 0.980 269 L CB 0.391 42.397 42.059 -0.089 0.000 1.299 269 L HN 0.240 nan 8.230 nan 0.000 0.535 270 L N -0.620 120.595 121.223 -0.012 0.000 2.462 270 L HA 0.061 4.396 4.340 -0.007 0.000 0.272 270 L C 1.006 177.899 176.870 0.039 0.000 1.166 270 L CA 0.960 55.812 54.840 0.021 0.000 0.880 270 L CB 1.337 43.397 42.059 0.001 0.000 1.142 270 L HN -0.021 nan 8.230 nan 0.000 0.473 271 S N 2.324 118.068 115.700 0.074 0.000 2.830 271 S HA 0.476 4.942 4.470 -0.007 0.000 0.249 271 S C 0.400 174.987 174.600 -0.021 0.000 1.084 271 S CA 0.322 58.554 58.200 0.055 0.000 0.852 271 S CB 0.086 63.380 63.200 0.157 0.000 0.802 271 S HN 0.844 nan 8.310 nan 0.000 0.481 272 G N 1.198 110.044 108.800 0.075 0.000 2.571 272 G HA2 0.672 4.627 3.960 -0.007 0.000 0.304 272 G HA3 0.672 4.627 3.960 -0.007 0.000 0.304 272 G C -1.954 172.779 174.900 -0.278 0.000 1.314 272 G CA -0.398 44.657 45.100 -0.074 0.000 0.975 272 G HN 0.341 nan 8.290 nan 0.000 0.485 273 L N 1.517 122.609 121.223 -0.218 0.000 2.455 273 L HA 0.503 4.839 4.340 -0.007 0.000 0.264 273 L C -1.633 175.189 176.870 -0.079 0.000 0.968 273 L CA -0.828 53.909 54.840 -0.172 0.000 0.827 273 L CB 2.533 44.582 42.059 -0.016 0.000 1.317 273 L HN 0.421 nan 8.230 nan 0.000 0.407 274 D N 5.736 126.102 120.400 -0.057 0.000 2.492 274 D HA 0.413 5.048 4.640 -0.007 0.000 0.248 274 D C -0.363 175.952 176.300 0.025 0.000 1.101 274 D CA -0.234 53.787 54.000 0.035 0.000 0.840 274 D CB 2.842 43.704 40.800 0.103 0.000 1.209 274 D HN 0.226 nan 8.370 nan 0.000 0.524 275 I N 3.624 124.208 120.570 0.024 0.000 2.412 275 I HA 0.222 4.388 4.170 -0.007 0.000 0.279 275 I C 0.067 176.179 176.117 -0.008 0.000 1.063 275 I CA -0.309 60.992 61.300 0.000 0.000 1.193 275 I CB 0.145 38.139 38.000 -0.010 0.000 1.370 275 I HN 0.173 nan 8.210 nan 0.000 0.479 276 M N 4.062 123.620 119.600 -0.070 0.000 2.706 276 M HA 0.432 4.908 4.480 -0.007 0.000 0.304 276 M C 0.912 177.185 176.300 -0.046 0.000 1.217 276 M CA -0.330 54.915 55.300 -0.093 0.000 0.922 276 M CB 0.917 33.339 32.600 -0.297 0.000 1.637 276 M HN 0.299 nan 8.290 nan 0.000 0.492 277 E N -1.284 118.922 120.200 0.011 0.000 3.496 277 E HA -0.129 4.217 4.350 -0.007 0.000 0.300 277 E C -0.700 175.936 176.600 0.059 0.000 0.877 277 E CA 0.338 56.774 56.400 0.059 0.000 1.050 277 E CB -2.196 27.556 29.700 0.087 0.000 1.532 277 E HN 0.515 nan 8.360 nan 0.000 0.447 278 V N 2.331 122.274 119.914 0.047 0.000 2.421 278 V HA 0.073 4.188 4.120 -0.007 0.000 0.271 278 V C 0.765 176.883 176.094 0.041 0.000 1.031 278 V CA 0.088 62.414 62.300 0.044 0.000 1.032 278 V CB 0.753 32.596 31.823 0.034 0.000 1.009 278 V HN 0.133 nan 8.190 nan 0.000 0.477 279 N N 7.624 126.347 118.700 0.038 0.000 2.626 279 N HA 0.353 5.089 4.740 -0.007 0.000 0.242 279 N C -1.974 173.550 175.510 0.024 0.000 1.005 279 N CA -2.031 51.036 53.050 0.028 0.000 0.905 279 N CB 2.325 40.826 38.487 0.024 0.000 1.128 279 N HN 0.200 nan 8.380 nan 0.000 0.512 280 P HA -0.082 nan 4.420 nan 0.000 0.219 280 P C 1.090 178.398 177.300 0.013 0.000 1.146 280 P CA 1.335 64.446 63.100 0.017 0.000 0.808 280 P CB 0.211 31.921 31.700 0.018 0.000 0.779 281 T N -4.071 110.490 114.554 0.011 0.000 3.113 281 T HA 0.062 4.407 4.350 -0.007 0.000 0.256 281 T C 1.325 176.029 174.700 0.007 0.000 1.131 281 T CA 0.465 62.570 62.100 0.007 0.000 1.074 281 T CB -0.904 67.966 68.868 0.004 0.000 0.944 281 T HN 0.065 nan 8.240 nan 0.000 0.516 282 L N 1.086 122.316 121.223 0.011 0.000 2.628 282 L HA 0.386 4.722 4.340 -0.007 0.000 0.229 282 L C 1.406 178.283 176.870 0.013 0.000 1.137 282 L CA -0.520 54.327 54.840 0.012 0.000 0.909 282 L CB -0.244 41.826 42.059 0.018 0.000 1.137 282 L HN 0.349 nan 8.230 nan 0.000 0.470 283 G N -0.044 108.763 108.800 0.011 0.000 2.355 283 G HA2 0.134 4.089 3.960 -0.007 0.000 0.276 283 G HA3 0.134 4.089 3.960 -0.007 0.000 0.276 283 G C 0.614 175.517 174.900 0.005 0.000 1.198 283 G CA -0.350 44.755 45.100 0.009 0.000 0.876 283 G HN 0.146 nan 8.290 nan 0.000 0.478 284 K N 0.238 120.639 120.400 0.003 0.000 2.211 284 K HA -0.008 4.307 4.320 -0.007 0.000 0.203 284 K C 1.322 177.922 176.600 -0.001 0.000 1.050 284 K CA 1.343 57.631 56.287 0.001 0.000 0.945 284 K CB 0.083 32.582 32.500 -0.001 0.000 0.732 284 K HN 0.683 nan 8.250 nan 0.000 0.451 285 T N -4.098 110.455 114.554 -0.001 0.000 2.896 285 T HA 0.265 4.610 4.350 -0.007 0.000 0.297 285 T C -2.579 172.120 174.700 -0.001 0.000 1.108 285 T CA -2.014 60.084 62.100 -0.002 0.000 1.004 285 T CB 2.011 70.877 68.868 -0.004 0.000 1.159 285 T HN -0.328 nan 8.240 nan 0.000 0.499 286 P HA -0.128 nan 4.420 nan 0.000 0.217 286 P C 1.434 178.734 177.300 -0.001 0.000 1.148 286 P CA 1.343 64.444 63.100 0.000 0.000 0.828 286 P CB 0.150 31.849 31.700 -0.000 0.000 0.783 287 E N 0.821 121.019 120.200 -0.003 0.000 2.077 287 E HA -0.230 4.116 4.350 -0.007 0.000 0.193 287 E C 1.764 178.361 176.600 -0.005 0.000 0.989 287 E CA 1.621 58.017 56.400 -0.006 0.000 0.800 287 E CB -1.021 28.674 29.700 -0.008 0.000 0.746 287 E HN 0.262 nan 8.360 nan 0.000 0.452 288 E N -0.012 120.185 120.200 -0.004 0.000 2.118 288 E HA -0.145 4.200 4.350 -0.007 0.000 0.195 288 E C 2.181 178.783 176.600 0.004 0.000 0.992 288 E CA 1.486 57.885 56.400 -0.002 0.000 0.804 288 E CB -0.011 29.688 29.700 -0.002 0.000 0.741 288 E HN 0.226 nan 8.360 nan 0.000 0.458 289 V N 1.029 120.945 119.914 0.005 0.000 2.453 289 V HA -0.190 3.925 4.120 -0.007 0.000 0.247 289 V C 2.282 178.380 176.094 0.006 0.000 1.048 289 V CA 1.843 64.148 62.300 0.008 0.000 1.049 289 V CB -0.507 31.321 31.823 0.008 0.000 0.672 289 V HN 0.292 nan 8.190 nan 0.000 0.457 290 T N -0.504 114.051 114.554 0.001 0.000 2.701 290 T HA -0.194 4.152 4.350 -0.007 0.000 0.263 290 T C 2.066 176.762 174.700 -0.008 0.000 1.040 290 T CA 1.613 63.712 62.100 -0.003 0.000 1.147 290 T CB -0.216 68.648 68.868 -0.006 0.000 0.865 290 T HN 0.327 nan 8.240 nan 0.000 0.426 291 R N 0.377 120.872 120.500 -0.010 0.000 2.115 291 R HA -0.171 4.164 4.340 -0.007 0.000 0.239 291 R C 2.568 178.865 176.300 -0.005 0.000 1.133 291 R CA 2.193 58.284 56.100 -0.016 0.000 0.935 291 R CB -0.780 29.517 30.300 -0.006 0.000 0.853 291 R HN 0.342 nan 8.270 nan 0.000 0.433 292 T N 0.506 115.069 114.554 0.015 0.000 2.580 292 T HA -0.181 4.165 4.350 -0.007 0.000 0.265 292 T C 1.906 176.616 174.700 0.018 0.000 1.063 292 T CA 1.918 64.035 62.100 0.029 0.000 1.170 292 T CB -0.459 68.429 68.868 0.034 0.000 0.863 292 T HN 0.069 nan 8.240 nan 0.000 0.418 293 V N 2.513 122.434 119.914 0.012 0.000 2.324 293 V HA -0.242 3.873 4.120 -0.007 0.000 0.250 293 V C 2.465 178.561 176.094 0.002 0.000 1.060 293 V CA 1.842 64.146 62.300 0.008 0.000 1.042 293 V CB -0.803 31.025 31.823 0.008 0.000 0.650 293 V HN 0.431 nan 8.190 nan 0.000 0.450 294 N N 0.224 118.921 118.700 -0.004 0.000 2.104 294 N HA -0.155 4.580 4.740 -0.007 0.000 0.190 294 N C 2.098 177.611 175.510 0.005 0.000 1.024 294 N CA 2.083 55.128 53.050 -0.008 0.000 0.853 294 N CB -0.643 37.828 38.487 -0.028 0.000 1.008 294 N HN 0.696 nan 8.380 nan 0.000 0.424 295 T N -1.474 113.080 114.554 0.000 0.000 2.985 295 T HA 0.170 4.516 4.350 -0.007 0.000 0.266 295 T C 1.905 176.620 174.700 0.025 0.000 1.076 295 T CA 1.014 63.160 62.100 0.075 0.000 1.135 295 T CB -0.165 68.756 68.868 0.089 0.000 0.890 295 T HN 0.132 nan 8.240 nan 0.000 0.480 296 A N 1.167 123.976 122.820 -0.018 0.000 1.877 296 A HA 0.048 4.364 4.320 -0.007 0.000 0.216 296 A C 2.616 180.162 177.584 -0.064 0.000 1.186 296 A CA 1.860 53.852 52.037 -0.075 0.000 0.620 296 A CB -1.188 17.787 19.000 -0.042 0.000 0.822 296 A HN 0.438 nan 8.150 nan 0.000 0.443 297 V N -0.131 119.772 119.914 -0.019 0.000 2.407 297 V HA -0.259 3.857 4.120 -0.007 0.000 0.248 297 V C 3.026 179.118 176.094 -0.003 0.000 1.055 297 V CA 1.936 64.235 62.300 -0.002 0.000 1.049 297 V CB -1.188 30.641 31.823 0.010 0.000 0.662 297 V HN 0.627 nan 8.190 nan 0.000 0.455 298 A N -0.477 122.349 122.820 0.009 0.000 1.972 298 A HA -0.119 4.196 4.320 -0.007 0.000 0.219 298 A C 2.204 179.754 177.584 -0.057 0.000 1.169 298 A CA 1.596 53.642 52.037 0.016 0.000 0.635 298 A CB -0.409 18.667 19.000 0.128 0.000 0.810 298 A HN 0.514 nan 8.150 nan 0.000 0.446 299 L N -1.068 120.089 121.223 -0.110 0.000 2.023 299 L HA -0.134 4.201 4.340 -0.007 0.000 0.205 299 L C 2.838 179.604 176.870 -0.173 0.000 1.073 299 L CA 1.732 56.443 54.840 -0.215 0.000 0.745 299 L CB -1.060 40.742 42.059 -0.430 0.000 0.900 299 L HN 0.316 nan 8.230 nan 0.000 0.435 300 T N 0.695 115.181 114.554 -0.114 0.000 2.635 300 T HA -0.151 4.194 4.350 -0.007 0.000 0.267 300 T C 0.967 175.698 174.700 0.051 0.000 1.040 300 T CA 0.882 62.976 62.100 -0.011 0.000 1.156 300 T CB -0.447 68.469 68.868 0.080 0.000 0.863 300 T HN 0.009 nan 8.240 nan 0.000 0.430 301 L N 1.073 122.326 121.223 0.051 0.000 2.473 301 L HA 0.179 4.514 4.340 -0.007 0.000 0.268 301 L C 1.553 178.388 176.870 -0.058 0.000 1.215 301 L CA 0.201 55.069 54.840 0.047 0.000 0.823 301 L CB 0.399 42.464 42.059 0.009 0.000 1.099 301 L HN 0.345 nan 8.230 nan 0.000 0.483 302 S N -0.781 114.843 115.700 -0.126 0.000 2.596 302 S HA -0.196 4.269 4.470 -0.007 0.000 0.260 302 S C 1.005 175.487 174.600 -0.197 0.000 1.282 302 S CA 0.967 59.059 58.200 -0.180 0.000 1.357 302 S CB -1.180 61.931 63.200 -0.150 0.000 1.674 302 S HN 0.826 nan 8.310 nan 0.000 0.641 303 C N 0.164 119.311 119.300 -0.256 0.000 2.820 303 C HA 0.478 4.933 4.460 -0.007 0.000 0.323 303 C C 1.020 175.730 174.990 -0.468 0.000 1.279 303 C CA 0.212 58.986 59.018 -0.406 0.000 1.790 303 C CB -0.751 26.586 27.740 -0.672 0.000 2.328 303 C HN 0.688 nan 8.230 nan 0.000 0.579 304 F N 0.821 120.783 119.950 0.019 0.000 2.850 304 F HA 0.468 4.992 4.527 -0.006 0.000 0.306 304 F C 1.528 177.015 175.800 -0.522 0.000 1.162 304 F CA 0.528 58.552 58.000 0.040 0.000 1.327 304 F CB -0.231 38.890 39.000 0.202 0.000 0.953 304 F HN 0.291 nan 8.300 nan 0.000 0.507 305 G N -0.603 107.598 108.800 -0.999 0.000 2.339 305 G HA2 -0.251 3.704 3.960 -0.007 0.000 0.209 305 G HA3 -0.251 3.704 3.960 -0.007 0.000 0.209 305 G C 0.485 175.002 174.900 -0.637 0.000 1.015 305 G CA -0.247 44.051 45.100 -1.337 0.000 0.635 305 G HN 0.176 nan 8.290 nan 0.000 0.499 306 T N 3.260 117.597 114.554 -0.360 0.000 2.738 306 T HA 0.382 4.728 4.350 -0.007 0.000 0.277 306 T C 0.367 174.949 174.700 -0.196 0.000 0.981 306 T CA 0.812 62.783 62.100 -0.214 0.000 1.211 306 T CB 0.630 69.422 68.868 -0.127 0.000 0.932 306 T HN 0.427 nan 8.240 nan 0.000 0.522 307 K N 2.610 122.920 120.400 -0.151 0.000 2.123 307 K HA 0.362 4.677 4.320 -0.007 0.000 0.259 307 K C 1.270 177.836 176.600 -0.058 0.000 0.960 307 K CA -0.947 55.280 56.287 -0.100 0.000 0.872 307 K CB 1.518 33.975 32.500 -0.072 0.000 1.079 307 K HN 0.401 nan 8.250 nan 0.000 0.440 308 R N 1.242 121.717 120.500 -0.042 0.000 2.115 308 R HA -0.140 4.196 4.340 -0.007 0.000 0.226 308 R C 1.563 177.862 176.300 -0.002 0.000 1.100 308 R CA 1.530 57.616 56.100 -0.023 0.000 0.980 308 R CB 0.095 30.382 30.300 -0.022 0.000 0.875 308 R HN 0.714 nan 8.270 nan 0.000 0.445 309 E N 0.024 120.226 120.200 0.005 0.000 2.478 309 E HA 0.053 4.398 4.350 -0.007 0.000 0.198 309 E C 0.513 177.129 176.600 0.026 0.000 1.046 309 E CA 0.480 56.892 56.400 0.020 0.000 0.870 309 E CB 0.209 29.925 29.700 0.027 0.000 0.818 309 E HN 0.234 nan 8.360 nan 0.000 0.527 310 G N 0.200 109.008 108.800 0.014 0.000 2.555 310 G HA2 -0.107 3.848 3.960 -0.007 0.000 0.686 310 G HA3 -0.107 3.848 3.960 -0.007 0.000 0.686 310 G C -1.548 173.365 174.900 0.021 0.000 1.275 310 G CA -0.462 44.654 45.100 0.028 0.000 0.871 310 G HN 0.165 nan 8.290 nan 0.000 0.603 311 N N 0.458 119.179 118.700 0.036 0.000 2.264 311 N HA 0.547 5.283 4.740 -0.007 0.000 0.288 311 N C -1.048 174.520 175.510 0.098 0.000 1.094 311 N CA -0.583 52.467 53.050 -0.001 0.000 0.817 311 N CB 2.044 40.499 38.487 -0.053 0.000 1.604 311 N HN 0.940 nan 8.380 nan 0.000 0.473 312 H N -1.008 118.081 119.070 0.032 0.000 2.806 312 H HA 0.386 4.937 4.556 -0.007 0.000 0.367 312 H C -1.117 174.215 175.328 0.006 0.000 1.136 312 H CA -0.683 55.407 56.048 0.070 0.000 1.178 312 H CB 2.112 31.863 29.762 -0.019 0.000 1.718 312 H HN 0.256 nan 8.280 nan 0.000 0.540 313 K N 3.354 123.853 120.400 0.166 0.000 2.368 313 K HA 0.204 4.519 4.320 -0.007 0.000 0.282 313 K C -2.375 174.254 176.600 0.049 0.000 1.035 313 K CA -1.408 54.920 56.287 0.068 0.000 0.973 313 K CB 0.481 33.066 32.500 0.141 0.000 0.957 313 K HN 0.414 nan 8.250 nan 0.000 0.474 314 P HA -0.037 nan 4.420 nan 0.000 0.267 314 P C -0.756 176.554 177.300 0.016 0.000 1.200 314 P CA 0.360 63.462 63.100 0.003 0.000 0.772 314 P CB 0.519 32.205 31.700 -0.023 0.000 0.855 315 E N -2.058 118.147 120.200 0.009 0.000 3.916 315 E HA -0.173 4.173 4.350 -0.007 0.000 0.331 315 E C -0.530 176.068 176.600 -0.003 0.000 0.729 315 E CA 1.080 57.481 56.400 0.002 0.000 1.222 315 E CB -1.915 27.792 29.700 0.012 0.000 1.633 315 E HN 0.466 nan 8.360 nan 0.000 0.437 316 T N 1.290 115.828 114.554 -0.027 0.000 2.738 316 T HA 0.256 4.601 4.350 -0.007 0.000 0.298 316 T C -0.479 174.135 174.700 -0.142 0.000 0.962 316 T CA -0.475 61.623 62.100 -0.003 0.000 0.972 316 T CB 1.002 69.965 68.868 0.159 0.000 0.928 316 T HN 0.085 nan 8.240 nan 0.000 0.474 317 D N 2.431 122.819 120.400 -0.020 0.000 2.422 317 D HA 0.111 4.747 4.640 -0.007 0.000 0.227 317 D C 0.286 176.656 176.300 0.117 0.000 1.190 317 D CA -0.416 53.566 54.000 -0.031 0.000 0.905 317 D CB 0.220 41.018 40.800 -0.004 0.000 1.034 317 D HN 0.408 nan 8.370 nan 0.000 0.507 318 Y N 2.658 122.936 120.300 -0.036 0.000 2.632 318 Y HA 0.134 4.679 4.550 -0.008 0.000 0.301 318 Y C 0.558 176.441 175.900 -0.027 0.000 1.172 318 Y CA 0.098 58.180 58.100 -0.030 0.000 1.328 318 Y CB -0.641 37.794 38.460 -0.041 0.000 1.016 318 Y HN 0.375 nan 8.280 nan 0.000 0.529 319 L N 0.000 121.286 121.223 0.105 0.000 2.949 319 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 319 L CA 0.000 54.872 54.840 0.053 0.000 0.813 319 L CB 0.000 42.073 42.059 0.024 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502