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 1anw_1_B DATA FIRST_RESID 2 DATA SEQUENCE AQVLRGTVTD FPGFDERADA ETLRKAMKGL GTDEESILTL LTSRSNAQRQ DATA SEQUENCE EISAAFKTLF GRDLLDDLKS ELTGKFEKLI VALMKPSRLY DAYELKHALK DATA SEQUENCE GAGTNEKVLT EIIASRTPEE LRAIKQVYEE EYGSSLEDDV VGDTSGYYQR DATA SEQUENCE MLVVLLQANR DPDAGIDEAQ VEQDAQALFQ AGELKWGTDE EKFITIFGTR DATA SEQUENCE SVSHLRKVFD KYMTISGFQI EETIDRETSG NLEQLLLAVV KSIRSIPAYL DATA SEQUENCE AETLYYAMKG AGTDDHTLIR VMVSRSEIDL FNIRKEFRKN FATSLYSMIK DATA SEQUENCE GDTSGDYKKA LLLLCGEDD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 Q N 1.373 121.200 119.800 0.045 0.000 2.916 3 Q HA 0.524 4.863 4.340 -0.002 0.000 0.314 3 Q C -0.614 175.424 176.000 0.064 0.000 1.194 3 Q CA -0.233 55.602 55.803 0.054 0.000 1.079 3 Q CB 0.135 28.902 28.738 0.049 0.000 1.322 3 Q HN 1.170 nan 8.270 nan 0.000 0.500 4 V N 1.003 120.960 119.914 0.071 0.000 2.400 4 V HA 0.138 4.257 4.120 -0.002 0.000 0.263 4 V C 0.174 176.330 176.094 0.103 0.000 1.026 4 V CA -0.682 61.662 62.300 0.074 0.000 1.077 4 V CB -0.510 31.353 31.823 0.066 0.000 1.054 4 V HN 0.484 nan 8.190 nan 0.000 0.477 5 L N 6.367 127.645 121.223 0.092 0.000 2.562 5 L HA 0.337 4.676 4.340 -0.002 0.000 0.271 5 L C 0.567 177.504 176.870 0.111 0.000 1.167 5 L CA 0.858 55.759 54.840 0.102 0.000 0.917 5 L CB -0.166 41.939 42.059 0.077 0.000 1.187 5 L HN 0.723 nan 8.230 nan 0.000 0.482 6 R N 1.947 122.545 120.500 0.165 0.000 2.575 6 R HA 0.670 5.008 4.340 -0.002 0.000 0.293 6 R C 0.245 176.644 176.300 0.165 0.000 0.983 6 R CA -0.428 55.758 56.100 0.142 0.000 0.887 6 R CB 1.720 32.090 30.300 0.115 0.000 1.184 6 R HN 0.704 nan 8.270 nan 0.000 0.445 7 G N -0.547 108.311 108.800 0.096 0.000 2.557 7 G HA2 0.286 4.245 3.960 -0.002 0.000 0.292 7 G HA3 0.286 4.245 3.960 -0.002 0.000 0.292 7 G C 0.411 175.360 174.900 0.081 0.000 1.237 7 G CA -0.207 44.946 45.100 0.087 0.000 0.978 7 G HN 0.618 nan 8.290 nan 0.000 0.498 8 T N -3.384 111.213 114.554 0.070 0.000 3.054 8 T HA 0.343 4.692 4.350 -0.002 0.000 0.255 8 T C 0.241 174.959 174.700 0.029 0.000 1.035 8 T CA -0.102 62.034 62.100 0.059 0.000 0.941 8 T CB 0.177 69.093 68.868 0.079 0.000 1.026 8 T HN 0.240 nan 8.240 nan 0.000 0.533 9 V N 2.538 122.463 119.914 0.019 0.000 2.604 9 V HA 0.747 4.866 4.120 -0.002 0.000 0.305 9 V C -0.011 176.085 176.094 0.003 0.000 1.043 9 V CA -0.625 61.680 62.300 0.010 0.000 0.888 9 V CB 1.937 33.758 31.823 -0.003 0.000 0.995 9 V HN 0.672 nan 8.190 nan 0.000 0.429 10 T N -0.599 113.960 114.554 0.008 0.000 2.838 10 T HA 0.490 4.839 4.350 -0.002 0.000 0.292 10 T C -1.019 173.686 174.700 0.008 0.000 1.113 10 T CA -0.933 61.167 62.100 0.000 0.000 1.008 10 T CB 1.679 70.543 68.868 -0.007 0.000 1.259 10 T HN 0.407 nan 8.240 nan 0.000 0.520 11 D N 0.985 121.379 120.400 -0.009 0.000 2.458 11 D HA 0.214 4.853 4.640 -0.002 0.000 0.243 11 D C -0.581 175.749 176.300 0.050 0.000 1.146 11 D CA 0.080 54.071 54.000 -0.014 0.000 0.877 11 D CB 0.094 40.877 40.800 -0.029 0.000 1.176 11 D HN 0.475 nan 8.370 nan 0.000 0.461 12 F N 5.114 125.017 119.950 -0.078 0.000 2.456 12 F HA 0.294 4.819 4.527 -0.004 0.000 0.358 12 F C -1.996 173.835 175.800 0.052 0.000 1.095 12 F CA -1.923 56.077 58.000 0.001 0.000 1.216 12 F CB 0.691 39.706 39.000 0.025 0.000 1.125 12 F HN 0.162 nan 8.300 nan 0.000 0.549 13 P HA 0.250 nan 4.420 nan 0.000 0.281 13 P C 0.086 177.142 177.300 -0.408 0.000 1.252 13 P CA 0.284 63.171 63.100 -0.356 0.000 0.778 13 P CB 1.284 32.787 31.700 -0.329 0.000 0.895 14 G N 2.791 111.551 108.800 -0.066 0.000 2.160 14 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.244 14 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.244 14 G C -0.189 174.858 174.900 0.245 0.000 1.022 14 G CA -0.243 44.884 45.100 0.044 0.000 0.741 14 G HN 0.608 nan 8.290 nan 0.000 0.508 15 F N 1.242 121.330 119.950 0.230 0.000 2.563 15 F HA 0.501 5.027 4.527 -0.002 0.000 0.363 15 F C 0.147 176.044 175.800 0.161 0.000 1.123 15 F CA -0.059 58.133 58.000 0.320 0.000 1.307 15 F CB 1.004 40.196 39.000 0.321 0.000 1.115 15 F HN 0.074 nan 8.300 nan 0.000 0.592 16 D N 4.306 124.285 120.400 -0.702 0.000 2.402 16 D HA 0.180 4.818 4.640 -0.002 0.000 0.252 16 D C 0.345 176.113 176.300 -0.886 0.000 1.294 16 D CA -0.449 53.145 54.000 -0.676 0.000 0.948 16 D CB 1.085 41.737 40.800 -0.246 0.000 1.202 16 D HN 0.610 nan 8.370 nan 0.000 0.561 17 E N 2.250 121.849 120.200 -1.002 0.000 2.160 17 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 17 E C 1.677 178.191 176.600 -0.142 0.000 0.991 17 E CA 1.113 57.254 56.400 -0.432 0.000 0.810 17 E CB 0.008 29.657 29.700 -0.086 0.000 0.742 17 E HN 0.383 nan 8.360 nan 0.000 0.466 18 R N 0.975 121.394 120.500 -0.135 0.000 2.075 18 R HA 0.095 4.434 4.340 -0.002 0.000 0.232 18 R C 2.310 178.597 176.300 -0.022 0.000 1.126 18 R CA 1.383 57.449 56.100 -0.057 0.000 0.963 18 R CB -0.975 29.280 30.300 -0.075 0.000 0.858 18 R HN 0.297 nan 8.270 nan 0.000 0.435 19 A N 1.968 124.748 122.820 -0.066 0.000 1.898 19 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 19 A C 1.628 179.214 177.584 0.003 0.000 1.181 19 A CA 1.608 53.628 52.037 -0.027 0.000 0.620 19 A CB -0.285 18.686 19.000 -0.048 0.000 0.819 19 A HN 0.146 nan 8.150 nan 0.000 0.442 20 D N 0.213 120.598 120.400 -0.024 0.000 2.097 20 D HA -0.028 4.610 4.640 -0.002 0.000 0.197 20 D C 2.269 178.639 176.300 0.117 0.000 0.984 20 D CA 1.545 55.568 54.000 0.038 0.000 0.826 20 D CB -0.531 40.317 40.800 0.080 0.000 0.973 20 D HN 0.384 nan 8.370 nan 0.000 0.460 21 A N 0.697 123.622 122.820 0.174 0.000 1.917 21 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 21 A C 2.150 179.965 177.584 0.385 0.000 1.182 21 A CA 2.095 54.345 52.037 0.355 0.000 0.633 21 A CB -0.628 18.583 19.000 0.351 0.000 0.819 21 A HN 0.202 nan 8.150 nan 0.000 0.448 22 E N -0.920 119.439 120.200 0.265 0.000 2.072 22 E HA -0.093 4.255 4.350 -0.002 0.000 0.191 22 E C 2.081 178.744 176.600 0.104 0.000 0.985 22 E CA 1.692 58.224 56.400 0.220 0.000 0.801 22 E CB -0.248 29.541 29.700 0.147 0.000 0.750 22 E HN 0.559 nan 8.360 nan 0.000 0.452 23 T N 0.744 115.351 114.554 0.088 0.000 2.708 23 T HA -0.132 4.216 4.350 -0.002 0.000 0.266 23 T C 1.551 176.282 174.700 0.052 0.000 1.037 23 T CA 0.939 63.069 62.100 0.051 0.000 1.146 23 T CB -0.216 68.673 68.868 0.034 0.000 0.865 23 T HN 0.043 nan 8.240 nan 0.000 0.435 24 L N 1.150 122.426 121.223 0.088 0.000 2.017 24 L HA 0.022 4.361 4.340 -0.002 0.000 0.208 24 L C 2.571 179.506 176.870 0.107 0.000 1.073 24 L CA 1.558 56.450 54.840 0.085 0.000 0.745 24 L CB -0.893 41.219 42.059 0.090 0.000 0.894 24 L HN 0.134 nan 8.230 nan 0.000 0.432 25 R N 0.305 120.881 120.500 0.126 0.000 2.103 25 R HA -0.233 4.106 4.340 -0.002 0.000 0.242 25 R C 2.263 178.489 176.300 -0.123 0.000 1.142 25 R CA 2.051 58.079 56.100 -0.120 0.000 0.960 25 R CB -0.317 29.533 30.300 -0.750 0.000 0.858 25 R HN 0.359 nan 8.270 nan 0.000 0.439 26 K N -0.888 119.473 120.400 -0.065 0.000 2.365 26 K HA 0.081 4.400 4.320 -0.002 0.000 0.197 26 K C 1.455 178.046 176.600 -0.014 0.000 1.042 26 K CA 0.908 57.172 56.287 -0.040 0.000 0.987 26 K CB 0.075 32.564 32.500 -0.019 0.000 0.779 26 K HN 0.263 nan 8.250 nan 0.000 0.484 27 A N 0.433 123.254 122.820 0.002 0.000 2.123 27 A HA 0.089 4.408 4.320 -0.002 0.000 0.214 27 A C 1.732 179.323 177.584 0.010 0.000 1.152 27 A CA 0.646 52.689 52.037 0.011 0.000 0.728 27 A CB -0.119 18.894 19.000 0.021 0.000 0.814 27 A HN 0.343 nan 8.150 nan 0.000 0.464 28 M N -1.302 118.300 119.600 0.004 0.000 2.564 28 M HA 0.158 4.637 4.480 -0.002 0.000 0.254 28 M C 0.770 177.065 176.300 -0.008 0.000 1.299 28 M CA 0.025 55.328 55.300 0.004 0.000 1.143 28 M CB 0.132 32.741 32.600 0.015 0.000 1.427 28 M HN 0.231 nan 8.290 nan 0.000 0.538 29 K N 2.025 122.407 120.400 -0.030 0.000 2.524 29 K HA 0.273 4.592 4.320 -0.002 0.000 0.279 29 K C 0.220 176.806 176.600 -0.023 0.000 0.993 29 K CA 1.136 57.398 56.287 -0.042 0.000 1.030 29 K CB 0.098 32.551 32.500 -0.078 0.000 0.891 29 K HN 0.321 nan 8.250 nan 0.000 0.488 30 G N 2.382 111.172 108.800 -0.017 0.000 2.730 30 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.686 30 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.686 30 G C -0.724 174.173 174.900 -0.005 0.000 1.343 30 G CA -0.464 44.630 45.100 -0.010 0.000 0.826 30 G HN 0.829 nan 8.290 nan 0.000 0.582 31 L N 1.296 122.518 121.223 -0.003 0.000 2.559 31 L HA 0.449 4.788 4.340 -0.002 0.000 0.274 31 L C 1.222 178.093 176.870 0.002 0.000 1.205 31 L CA 1.617 56.457 54.840 -0.000 0.000 0.907 31 L CB -0.260 41.799 42.059 -0.000 0.000 1.153 31 L HN 2.735 nan 8.230 nan 0.000 0.490 32 G N 3.119 111.922 108.800 0.004 0.000 2.603 32 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.686 32 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.686 32 G C -0.766 174.141 174.900 0.011 0.000 1.286 32 G CA -0.413 44.691 45.100 0.007 0.000 0.871 32 G HN 0.781 nan 8.290 nan 0.000 0.568 33 T N 0.211 114.775 114.554 0.017 0.000 2.993 33 T HA 0.500 4.849 4.350 -0.002 0.000 0.312 33 T C -1.311 173.405 174.700 0.027 0.000 1.115 33 T CA -0.371 61.744 62.100 0.026 0.000 1.027 33 T CB 2.010 70.903 68.868 0.043 0.000 1.116 33 T HN 0.762 nan 8.240 nan 0.000 0.464 34 D N 1.908 122.325 120.400 0.028 0.000 2.564 34 D HA 0.281 4.920 4.640 -0.002 0.000 0.226 34 D C 0.925 177.250 176.300 0.042 0.000 1.149 34 D CA -0.443 53.571 54.000 0.024 0.000 0.994 34 D CB 0.684 41.494 40.800 0.016 0.000 1.029 34 D HN 0.402 nan 8.370 nan 0.000 0.517 35 E N 1.034 121.264 120.200 0.050 0.000 2.209 35 E HA -0.159 4.189 4.350 -0.002 0.000 0.196 35 E C 1.484 178.117 176.600 0.054 0.000 0.993 35 E CA 0.879 57.335 56.400 0.093 0.000 0.819 35 E CB 0.185 29.890 29.700 0.008 0.000 0.745 35 E HN 0.527 nan 8.360 nan 0.000 0.477 36 E N -0.037 120.164 120.200 0.002 0.000 2.072 36 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 36 E C 2.083 178.696 176.600 0.022 0.000 0.985 36 E CA 1.075 57.472 56.400 -0.004 0.000 0.801 36 E CB -0.091 29.599 29.700 -0.017 0.000 0.750 36 E HN 0.197 nan 8.360 nan 0.000 0.452 37 S N 0.563 116.278 115.700 0.025 0.000 2.382 37 S HA -0.121 4.348 4.470 -0.002 0.000 0.228 37 S C 2.049 176.668 174.600 0.031 0.000 1.027 37 S CA 0.773 58.986 58.200 0.022 0.000 0.991 37 S CB -0.165 63.045 63.200 0.018 0.000 0.823 37 S HN 0.170 nan 8.310 nan 0.000 0.469 38 I N 1.723 122.328 120.570 0.058 0.000 2.202 38 I HA -0.110 4.059 4.170 -0.002 0.000 0.242 38 I C 2.488 178.657 176.117 0.087 0.000 1.091 38 I CA 1.325 62.663 61.300 0.064 0.000 1.368 38 I CB -0.451 37.604 38.000 0.092 0.000 1.058 38 I HN 0.390 nan 8.210 nan 0.000 0.410 39 L N 0.725 122.047 121.223 0.164 0.000 2.046 39 L HA -0.204 4.134 4.340 -0.002 0.000 0.208 39 L C 2.661 179.578 176.870 0.078 0.000 1.077 39 L CA 2.381 57.335 54.840 0.191 0.000 0.747 39 L CB -0.748 41.454 42.059 0.238 0.000 0.896 39 L HN 0.401 nan 8.230 nan 0.000 0.432 40 T N -1.909 112.670 114.554 0.042 0.000 2.904 40 T HA -0.157 4.192 4.350 -0.002 0.000 0.267 40 T C 1.922 176.615 174.700 -0.012 0.000 1.059 40 T CA 1.254 63.363 62.100 0.015 0.000 1.137 40 T CB -0.491 68.383 68.868 0.010 0.000 0.879 40 T HN 0.463 nan 8.240 nan 0.000 0.467 41 L N 0.000 121.211 121.223 -0.020 0.000 2.068 41 L HA 0.254 4.593 4.340 -0.002 0.000 0.204 41 L C 2.477 179.309 176.870 -0.063 0.000 1.076 41 L CA 0.937 55.739 54.840 -0.063 0.000 0.753 41 L CB -0.238 41.793 42.059 -0.046 0.000 0.910 41 L HN 0.216 nan 8.230 nan 0.000 0.439 42 L N -0.418 120.785 121.223 -0.033 0.000 2.141 42 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 42 L C 2.615 179.460 176.870 -0.042 0.000 1.094 42 L CA 1.688 56.502 54.840 -0.044 0.000 0.763 42 L CB -0.838 41.192 42.059 -0.048 0.000 0.908 42 L HN 0.480 nan 8.230 nan 0.000 0.437 43 T N -4.246 110.296 114.554 -0.019 0.000 3.023 43 T HA -0.052 4.297 4.350 -0.002 0.000 0.266 43 T C 1.649 176.345 174.700 -0.008 0.000 1.093 43 T CA 0.875 62.969 62.100 -0.011 0.000 1.129 43 T CB -0.162 68.711 68.868 0.009 0.000 0.899 43 T HN 0.356 nan 8.240 nan 0.000 0.491 44 S N -0.374 115.314 115.700 -0.020 0.000 2.556 44 S HA 0.448 4.917 4.470 -0.002 0.000 0.216 44 S C 0.502 175.099 174.600 -0.004 0.000 0.970 44 S CA -0.771 57.434 58.200 0.007 0.000 0.912 44 S CB 0.103 63.310 63.200 0.011 0.000 0.790 44 S HN 0.166 nan 8.310 nan 0.000 0.504 45 R N 2.640 123.105 120.500 -0.058 0.000 2.732 45 R HA 0.601 4.940 4.340 -0.002 0.000 0.278 45 R C 0.124 176.370 176.300 -0.089 0.000 0.976 45 R CA -0.664 55.379 56.100 -0.095 0.000 0.963 45 R CB 1.443 31.662 30.300 -0.135 0.000 1.150 45 R HN 0.365 nan 8.270 nan 0.000 0.478 46 S N 0.709 116.337 115.700 -0.120 0.000 2.632 46 S HA 0.094 4.563 4.470 -0.002 0.000 0.267 46 S C 1.018 175.546 174.600 -0.120 0.000 1.276 46 S CA -0.533 57.605 58.200 -0.102 0.000 0.998 46 S CB 0.959 64.100 63.200 -0.098 0.000 0.953 46 S HN 0.666 nan 8.310 nan 0.000 0.547 47 N N 1.419 120.062 118.700 -0.094 0.000 2.104 47 N HA -0.200 4.539 4.740 -0.002 0.000 0.190 47 N C 1.862 177.316 175.510 -0.092 0.000 1.024 47 N CA 1.689 54.683 53.050 -0.093 0.000 0.853 47 N CB -0.820 37.617 38.487 -0.083 0.000 1.008 47 N HN 0.813 nan 8.380 nan 0.000 0.424 48 A N 1.016 123.782 122.820 -0.091 0.000 1.883 48 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 48 A C 2.206 179.716 177.584 -0.122 0.000 1.186 48 A CA 1.518 53.506 52.037 -0.083 0.000 0.624 48 A CB -0.688 18.271 19.000 -0.069 0.000 0.822 48 A HN 0.531 nan 8.150 nan 0.000 0.444 49 Q N -0.863 118.793 119.800 -0.242 0.000 2.119 49 Q HA -0.128 4.210 4.340 -0.002 0.000 0.201 49 Q C 2.321 178.193 176.000 -0.213 0.000 0.972 49 Q CA 1.252 56.775 55.803 -0.466 0.000 0.847 49 Q CB -0.183 27.981 28.738 -0.956 0.000 0.903 49 Q HN 0.621 nan 8.270 nan 0.000 0.433 50 R N 0.362 120.775 120.500 -0.144 0.000 2.105 50 R HA -0.152 4.187 4.340 -0.002 0.000 0.239 50 R C 2.226 178.515 176.300 -0.020 0.000 1.135 50 R CA 1.054 57.116 56.100 -0.063 0.000 0.967 50 R CB -0.093 30.157 30.300 -0.083 0.000 0.861 50 R HN 0.259 nan 8.270 nan 0.000 0.442 51 Q N 0.706 120.490 119.800 -0.028 0.000 2.124 51 Q HA -0.156 4.182 4.340 -0.002 0.000 0.202 51 Q C 1.746 177.775 176.000 0.048 0.000 0.977 51 Q CA 1.502 57.304 55.803 -0.002 0.000 0.850 51 Q CB -0.090 28.642 28.738 -0.010 0.000 0.901 51 Q HN 0.481 nan 8.270 nan 0.000 0.429 52 E N 0.014 120.267 120.200 0.089 0.000 2.152 52 E HA -0.037 4.312 4.350 -0.002 0.000 0.192 52 E C 2.029 178.759 176.600 0.216 0.000 0.983 52 E CA 0.339 56.845 56.400 0.178 0.000 0.818 52 E CB 0.030 29.896 29.700 0.277 0.000 0.758 52 E HN 0.296 nan 8.360 nan 0.000 0.467 53 I N 0.241 120.956 120.570 0.242 0.000 2.202 53 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 53 I C 2.567 178.787 176.117 0.171 0.000 1.091 53 I CA 0.674 62.107 61.300 0.222 0.000 1.368 53 I CB -0.361 37.759 38.000 0.201 0.000 1.058 53 I HN 0.085 nan 8.210 nan 0.000 0.410 54 S N 0.726 116.482 115.700 0.093 0.000 2.368 54 S HA -0.309 4.160 4.470 -0.002 0.000 0.226 54 S C 2.172 176.855 174.600 0.137 0.000 1.044 54 S CA 2.010 60.244 58.200 0.056 0.000 1.062 54 S CB -0.306 62.895 63.200 0.001 0.000 0.931 54 S HN 0.517 nan 8.310 nan 0.000 0.440 55 A N 0.523 123.411 122.820 0.114 0.000 2.015 55 A HA 0.299 4.618 4.320 -0.002 0.000 0.219 55 A C 2.250 179.906 177.584 0.119 0.000 1.163 55 A CA 1.662 53.763 52.037 0.106 0.000 0.646 55 A CB -0.901 18.143 19.000 0.073 0.000 0.806 55 A HN 0.740 nan 8.150 nan 0.000 0.448 56 A N -1.993 120.910 122.820 0.138 0.000 2.169 56 A HA 0.223 4.542 4.320 -0.002 0.000 0.212 56 A C 1.772 179.435 177.584 0.133 0.000 1.153 56 A CA 0.815 52.906 52.037 0.091 0.000 0.756 56 A CB -0.550 18.488 19.000 0.064 0.000 0.813 56 A HN 0.551 nan 8.150 nan 0.000 0.471 57 F N 0.716 120.723 119.950 0.095 0.000 2.163 57 F HA -0.027 4.499 4.527 -0.002 0.000 0.297 57 F C 1.901 177.812 175.800 0.184 0.000 1.094 57 F CA 1.748 59.881 58.000 0.221 0.000 1.290 57 F CB 0.107 39.221 39.000 0.190 0.000 1.017 57 F HN 0.046 nan 8.300 nan 0.000 0.483 58 K N -0.140 120.436 120.400 0.293 0.000 2.062 58 K HA -0.054 4.265 4.320 -0.002 0.000 0.205 58 K C 2.029 178.647 176.600 0.030 0.000 1.051 58 K CA 1.833 58.220 56.287 0.166 0.000 0.941 58 K CB -1.037 31.547 32.500 0.140 0.000 0.719 58 K HN 0.159 nan 8.250 nan 0.000 0.440 59 T N 1.441 115.990 114.554 -0.008 0.000 2.674 59 T HA -0.082 4.267 4.350 -0.002 0.000 0.265 59 T C 1.653 176.235 174.700 -0.198 0.000 1.039 59 T CA 1.086 63.140 62.100 -0.076 0.000 1.150 59 T CB -0.212 68.618 68.868 -0.063 0.000 0.864 59 T HN 0.034 nan 8.240 nan 0.000 0.427 60 L N -0.701 120.314 121.223 -0.346 0.000 2.056 60 L HA 0.008 4.347 4.340 -0.002 0.000 0.207 60 L C 1.741 177.992 176.870 -1.031 0.000 1.078 60 L CA 1.788 56.157 54.840 -0.784 0.000 0.749 60 L CB -0.398 40.883 42.059 -1.296 0.000 0.901 60 L HN 0.331 nan 8.230 nan 0.000 0.433 61 F N -1.506 118.302 119.950 -0.237 0.000 2.767 61 F HA 0.333 4.858 4.527 -0.002 0.000 0.323 61 F C 1.591 177.294 175.800 -0.161 0.000 1.091 61 F CA 0.346 58.187 58.000 -0.265 0.000 1.192 61 F CB -0.033 38.654 39.000 -0.522 0.000 1.056 61 F HN 0.090 nan 8.300 nan 0.000 0.571 62 G N 1.476 110.284 108.800 0.013 0.000 2.168 62 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.257 62 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.257 62 G C 0.364 175.314 174.900 0.084 0.000 0.997 62 G CA 0.067 45.189 45.100 0.037 0.000 0.708 62 G HN 0.373 nan 8.290 nan 0.000 0.520 63 R N -0.351 120.230 120.500 0.134 0.000 2.828 63 R HA 0.568 4.907 4.340 -0.002 0.000 0.264 63 R C -1.120 175.401 176.300 0.367 0.000 1.022 63 R CA -0.908 55.326 56.100 0.223 0.000 1.021 63 R CB 1.128 31.568 30.300 0.233 0.000 1.163 63 R HN 0.142 nan 8.270 nan 0.000 0.494 64 D N 1.858 122.432 120.400 0.290 0.000 2.349 64 D HA 0.046 4.685 4.640 -0.002 0.000 0.232 64 D C 0.648 176.991 176.300 0.071 0.000 1.071 64 D CA -0.405 53.702 54.000 0.179 0.000 0.832 64 D CB 1.647 42.495 40.800 0.081 0.000 1.086 64 D HN 0.250 nan 8.370 nan 0.000 0.504 65 L N 5.262 126.403 121.223 -0.138 0.000 2.012 65 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 65 L C 2.042 178.720 176.870 -0.320 0.000 1.073 65 L CA 1.656 56.120 54.840 -0.626 0.000 0.748 65 L CB -0.767 40.823 42.059 -0.781 0.000 0.891 65 L HN 0.542 nan 8.230 nan 0.000 0.431 66 L N -0.500 120.611 121.223 -0.187 0.000 2.042 66 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 66 L C 2.149 178.956 176.870 -0.104 0.000 1.076 66 L CA 1.929 56.686 54.840 -0.138 0.000 0.749 66 L CB -0.835 41.160 42.059 -0.107 0.000 0.893 66 L HN 0.352 nan 8.230 nan 0.000 0.432 67 D N -0.469 119.891 120.400 -0.067 0.000 2.084 67 D HA -0.185 4.453 4.640 -0.002 0.000 0.194 67 D C 1.810 178.086 176.300 -0.040 0.000 0.990 67 D CA 1.455 55.434 54.000 -0.036 0.000 0.826 67 D CB -0.218 40.581 40.800 -0.001 0.000 0.971 67 D HN 0.366 nan 8.370 nan 0.000 0.453 68 D N 0.439 120.815 120.400 -0.041 0.000 2.092 68 D HA -0.124 4.514 4.640 -0.002 0.000 0.193 68 D C 2.383 178.644 176.300 -0.066 0.000 0.994 68 D CA 0.455 54.436 54.000 -0.031 0.000 0.828 68 D CB -0.465 40.339 40.800 0.006 0.000 0.963 68 D HN 0.216 nan 8.370 nan 0.000 0.450 69 L N 0.430 121.582 121.223 -0.119 0.000 2.079 69 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 69 L C 2.320 179.127 176.870 -0.104 0.000 1.081 69 L CA 1.239 56.001 54.840 -0.130 0.000 0.752 69 L CB -0.240 41.713 42.059 -0.177 0.000 0.896 69 L HN 0.032 nan 8.230 nan 0.000 0.433 70 K N -0.435 119.913 120.400 -0.087 0.000 2.155 70 K HA -0.079 4.240 4.320 -0.002 0.000 0.203 70 K C 2.226 178.800 176.600 -0.044 0.000 1.052 70 K CA 1.541 57.788 56.287 -0.068 0.000 0.948 70 K CB -0.026 32.440 32.500 -0.057 0.000 0.728 70 K HN 0.361 nan 8.250 nan 0.000 0.448 71 S N 0.911 116.592 115.700 -0.032 0.000 2.425 71 S HA 0.021 4.489 4.470 -0.002 0.000 0.225 71 S C 1.685 176.278 174.600 -0.012 0.000 1.024 71 S CA 0.341 58.531 58.200 -0.017 0.000 0.951 71 S CB 0.071 63.267 63.200 -0.007 0.000 0.796 71 S HN 0.159 nan 8.310 nan 0.000 0.498 72 E N 0.593 120.783 120.200 -0.016 0.000 2.158 72 E HA 0.191 4.540 4.350 -0.002 0.000 0.191 72 E C -0.055 176.552 176.600 0.011 0.000 0.982 72 E CA 0.337 56.736 56.400 -0.002 0.000 0.823 72 E CB -0.122 29.576 29.700 -0.004 0.000 0.766 72 E HN 0.349 nan 8.360 nan 0.000 0.468 73 L N 0.168 121.385 121.223 -0.010 0.000 2.360 73 L HA 0.332 4.671 4.340 -0.002 0.000 0.271 73 L C 0.326 177.198 176.870 0.004 0.000 1.057 73 L CA 0.022 54.866 54.840 0.006 0.000 0.803 73 L CB 1.786 43.782 42.059 -0.106 0.000 1.207 73 L HN -0.235 nan 8.230 nan 0.000 0.445 74 T N 0.345 114.932 114.554 0.055 0.000 2.906 74 T HA 0.657 5.006 4.350 -0.002 0.000 0.295 74 T C 0.262 174.988 174.700 0.045 0.000 1.075 74 T CA 0.283 62.403 62.100 0.034 0.000 1.005 74 T CB 1.468 70.359 68.868 0.038 0.000 1.136 74 T HN 0.992 nan 8.240 nan 0.000 0.498 75 G N 2.695 111.494 108.800 -0.003 0.000 2.634 75 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.309 75 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.309 75 G C 0.848 175.691 174.900 -0.094 0.000 1.265 75 G CA 1.109 46.183 45.100 -0.043 0.000 0.998 75 G HN 0.791 nan 8.290 nan 0.000 0.551 76 K N -0.454 119.822 120.400 -0.207 0.000 2.155 76 K HA 0.150 4.468 4.320 -0.002 0.000 0.203 76 K C 2.295 178.786 176.600 -0.181 0.000 1.052 76 K CA 1.388 57.408 56.287 -0.445 0.000 0.948 76 K CB -0.176 31.562 32.500 -1.270 0.000 0.728 76 K HN 0.311 nan 8.250 nan 0.000 0.448 77 F N 2.710 122.569 119.950 -0.152 0.000 2.095 77 F HA -0.226 4.299 4.527 -0.002 0.000 0.298 77 F C 2.248 178.055 175.800 0.011 0.000 1.104 77 F CA 1.635 59.653 58.000 0.029 0.000 1.232 77 F CB -0.245 38.774 39.000 0.031 0.000 0.987 77 F HN 0.071 nan 8.300 nan 0.000 0.475 78 E N 0.011 120.096 120.200 -0.191 0.000 2.106 78 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 78 E C 2.082 178.581 176.600 -0.169 0.000 0.984 78 E CA 0.918 57.171 56.400 -0.245 0.000 0.806 78 E CB 0.055 29.678 29.700 -0.128 0.000 0.750 78 E HN 0.200 nan 8.360 nan 0.000 0.458 79 K N 0.889 121.231 120.400 -0.096 0.000 2.032 79 K HA -0.177 4.142 4.320 -0.002 0.000 0.209 79 K C 2.242 178.838 176.600 -0.007 0.000 1.048 79 K CA 0.742 57.007 56.287 -0.036 0.000 0.927 79 K CB -0.924 31.572 32.500 -0.007 0.000 0.712 79 K HN 0.206 nan 8.250 nan 0.000 0.441 80 L N 1.219 122.455 121.223 0.020 0.000 2.046 80 L HA -0.112 4.226 4.340 -0.002 0.000 0.208 80 L C 1.989 178.821 176.870 -0.064 0.000 1.077 80 L CA 1.512 56.388 54.840 0.061 0.000 0.747 80 L CB -0.362 41.841 42.059 0.240 0.000 0.896 80 L HN 0.037 nan 8.230 nan 0.000 0.432 81 I N -1.251 119.196 120.570 -0.205 0.000 2.286 81 I HA -0.178 3.991 4.170 -0.002 0.000 0.245 81 I C 2.552 178.562 176.117 -0.177 0.000 1.104 81 I CA 0.996 62.146 61.300 -0.249 0.000 1.397 81 I CB -1.124 36.610 38.000 -0.444 0.000 1.072 81 I HN 0.105 nan 8.210 nan 0.000 0.417 82 V N 1.478 121.299 119.914 -0.154 0.000 2.343 82 V HA -0.244 3.874 4.120 -0.002 0.000 0.247 82 V C 2.831 178.870 176.094 -0.092 0.000 1.051 82 V CA 1.767 63.995 62.300 -0.120 0.000 1.036 82 V CB -0.989 30.773 31.823 -0.103 0.000 0.654 82 V HN 0.440 nan 8.190 nan 0.000 0.451 83 A N -0.406 122.385 122.820 -0.048 0.000 1.877 83 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 83 A C 2.124 179.605 177.584 -0.171 0.000 1.186 83 A CA 1.653 53.682 52.037 -0.013 0.000 0.620 83 A CB -0.588 18.458 19.000 0.077 0.000 0.822 83 A HN 0.392 nan 8.150 nan 0.000 0.443 84 L N -0.640 120.493 121.223 -0.150 0.000 2.042 84 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 84 L C 2.511 179.287 176.870 -0.158 0.000 1.076 84 L CA 1.754 56.496 54.840 -0.164 0.000 0.749 84 L CB -0.762 41.224 42.059 -0.120 0.000 0.893 84 L HN 0.346 nan 8.230 nan 0.000 0.432 85 M N -1.228 118.289 119.600 -0.138 0.000 2.374 85 M HA -0.077 4.402 4.480 -0.002 0.000 0.264 85 M C 0.857 177.091 176.300 -0.111 0.000 1.067 85 M CA 0.494 55.721 55.300 -0.123 0.000 1.103 85 M CB -0.799 31.724 32.600 -0.128 0.000 1.402 85 M HN -0.010 nan 8.290 nan 0.000 0.444 86 K N 2.148 122.479 120.400 -0.114 0.000 2.412 86 K HA 0.157 4.476 4.320 -0.002 0.000 0.284 86 K C -2.316 174.252 176.600 -0.053 0.000 1.046 86 K CA -1.496 54.745 56.287 -0.076 0.000 0.999 86 K CB 0.245 32.734 32.500 -0.018 0.000 0.941 86 K HN -0.012 nan 8.250 nan 0.000 0.474 87 P HA 0.002 nan 4.420 nan 0.000 0.262 87 P C 0.510 177.829 177.300 0.031 0.000 1.182 87 P CA 0.255 63.349 63.100 -0.009 0.000 0.761 87 P CB 0.607 32.306 31.700 -0.002 0.000 0.795 88 S N 2.981 118.687 115.700 0.010 0.000 2.392 88 S HA -0.244 4.225 4.470 -0.002 0.000 0.232 88 S C 1.736 176.396 174.600 0.100 0.000 1.041 88 S CA 1.567 59.788 58.200 0.036 0.000 1.026 88 S CB -0.454 62.751 63.200 0.009 0.000 0.845 88 S HN 0.591 nan 8.310 nan 0.000 0.465 89 R N 0.364 120.911 120.500 0.078 0.000 2.189 89 R HA 0.035 4.374 4.340 -0.002 0.000 0.218 89 R C 1.203 177.573 176.300 0.117 0.000 1.074 89 R CA 1.006 57.156 56.100 0.084 0.000 0.991 89 R CB -0.126 30.206 30.300 0.053 0.000 0.883 89 R HN 0.326 nan 8.270 nan 0.000 0.457 90 L N -0.549 120.758 121.223 0.139 0.000 2.638 90 L HA 0.075 4.414 4.340 -0.002 0.000 0.232 90 L C 1.702 178.743 176.870 0.284 0.000 1.099 90 L CA 0.409 55.351 54.840 0.171 0.000 0.883 90 L CB -1.151 40.974 42.059 0.110 0.000 1.136 90 L HN 0.085 nan 8.230 nan 0.000 0.492 91 Y N 1.989 122.377 120.300 0.146 0.000 2.128 91 Y HA -0.260 4.289 4.550 -0.002 0.000 0.284 91 Y C 2.322 178.370 175.900 0.246 0.000 1.154 91 Y CA 1.827 60.049 58.100 0.203 0.000 1.149 91 Y CB 0.093 38.627 38.460 0.124 0.000 0.976 91 Y HN 0.194 nan 8.280 nan 0.000 0.505 92 D N -0.481 120.026 120.400 0.178 0.000 2.097 92 D HA -0.141 4.498 4.640 -0.002 0.000 0.197 92 D C 2.297 178.648 176.300 0.084 0.000 0.984 92 D CA 1.449 55.490 54.000 0.069 0.000 0.826 92 D CB -0.625 40.246 40.800 0.118 0.000 0.973 92 D HN 0.413 nan 8.370 nan 0.000 0.460 93 A N 0.259 123.198 122.820 0.199 0.000 1.883 93 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 93 A C 2.238 180.024 177.584 0.337 0.000 1.186 93 A CA 1.632 53.875 52.037 0.344 0.000 0.624 93 A CB -1.206 18.029 19.000 0.392 0.000 0.822 93 A HN 0.396 nan 8.150 nan 0.000 0.444 94 Y N 0.557 120.977 120.300 0.199 0.000 2.165 94 Y HA -0.183 4.365 4.550 -0.003 0.000 0.286 94 Y C 2.248 178.162 175.900 0.024 0.000 1.155 94 Y CA 2.166 60.355 58.100 0.149 0.000 1.164 94 Y CB -0.147 38.369 38.460 0.094 0.000 0.978 94 Y HN 0.316 nan 8.280 nan 0.000 0.513 95 E N -0.140 119.808 120.200 -0.421 0.000 2.150 95 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 95 E C 2.137 178.616 176.600 -0.202 0.000 0.985 95 E CA 0.736 56.881 56.400 -0.426 0.000 0.814 95 E CB -0.279 29.218 29.700 -0.338 0.000 0.752 95 E HN 0.411 nan 8.360 nan 0.000 0.466 96 L N 1.249 122.417 121.223 -0.092 0.000 2.005 96 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 96 L C 2.380 179.246 176.870 -0.007 0.000 1.072 96 L CA 1.636 56.467 54.840 -0.015 0.000 0.744 96 L CB -0.886 41.196 42.059 0.037 0.000 0.895 96 L HN -0.014 nan 8.230 nan 0.000 0.433 97 K N -1.058 119.343 120.400 0.002 0.000 2.032 97 K HA -0.246 4.072 4.320 -0.002 0.000 0.209 97 K C 2.379 178.853 176.600 -0.210 0.000 1.048 97 K CA 1.648 57.824 56.287 -0.186 0.000 0.927 97 K CB -0.548 31.470 32.500 -0.803 0.000 0.712 97 K HN 0.454 nan 8.250 nan 0.000 0.441 98 H N -1.025 117.817 119.070 -0.380 0.000 2.545 98 H HA 0.016 4.571 4.556 -0.002 0.000 0.282 98 H C 1.189 176.413 175.328 -0.174 0.000 1.020 98 H CA 1.079 56.945 56.048 -0.303 0.000 1.243 98 H CB 0.327 29.813 29.762 -0.460 0.000 1.377 98 H HN 0.353 nan 8.280 nan 0.000 0.581 99 A N 0.651 123.384 122.820 -0.146 0.000 2.030 99 A HA 0.132 4.451 4.320 -0.002 0.000 0.215 99 A C 1.350 178.869 177.584 -0.107 0.000 1.164 99 A CA -0.185 51.782 52.037 -0.117 0.000 0.697 99 A CB -0.074 18.907 19.000 -0.031 0.000 0.827 99 A HN 0.259 nan 8.150 nan 0.000 0.457 100 L N 1.574 122.742 121.223 -0.091 0.000 2.448 100 L HA 0.138 4.477 4.340 -0.002 0.000 0.278 100 L C -0.063 176.756 176.870 -0.086 0.000 1.201 100 L CA 0.099 54.901 54.840 -0.064 0.000 1.036 100 L CB 0.129 42.168 42.059 -0.033 0.000 1.325 100 L HN 0.163 nan 8.230 nan 0.000 0.441 101 K N 3.008 123.354 120.400 -0.091 0.000 3.122 101 K HA 0.294 4.613 4.320 -0.002 0.000 0.193 101 K C 0.972 177.534 176.600 -0.063 0.000 1.141 101 K CA 0.085 56.315 56.287 -0.095 0.000 0.975 101 K CB 1.275 33.693 32.500 -0.138 0.000 1.173 101 K HN 0.732 nan 8.250 nan 0.000 0.546 102 G N 1.997 110.770 108.800 -0.045 0.000 2.665 102 G HA2 -0.464 3.494 3.960 -0.002 0.000 0.326 102 G HA3 -0.464 3.494 3.960 -0.002 0.000 0.326 102 G C 0.883 175.766 174.900 -0.028 0.000 1.231 102 G CA 0.634 45.716 45.100 -0.031 0.000 0.992 102 G HN 0.482 nan 8.290 nan 0.000 0.549 103 A N 0.560 123.363 122.820 -0.028 0.000 2.238 103 A HA 0.529 4.848 4.320 -0.002 0.000 0.208 103 A C 2.201 179.766 177.584 -0.031 0.000 1.177 103 A CA 1.754 53.776 52.037 -0.024 0.000 0.804 103 A CB -0.347 18.641 19.000 -0.021 0.000 0.823 103 A HN 1.985 nan 8.150 nan 0.000 0.482 104 G N -0.972 107.803 108.800 -0.041 0.000 3.393 104 G HA2 0.289 4.247 3.960 -0.002 0.000 0.255 104 G HA3 0.289 4.247 3.960 -0.002 0.000 0.255 104 G C 0.386 175.251 174.900 -0.058 0.000 1.097 104 G CA 0.095 45.164 45.100 -0.051 0.000 0.780 104 G HN 0.249 nan 8.290 nan 0.000 0.540 105 T N 1.515 116.041 114.554 -0.046 0.000 2.903 105 T HA -0.072 4.276 4.350 -0.002 0.000 0.299 105 T C 0.322 175.005 174.700 -0.029 0.000 1.041 105 T CA 0.429 62.506 62.100 -0.039 0.000 1.138 105 T CB 0.500 69.361 68.868 -0.011 0.000 1.040 105 T HN 0.213 nan 8.240 nan 0.000 0.524 106 N N 2.928 121.611 118.700 -0.028 0.000 2.521 106 N HA 0.066 4.805 4.740 -0.002 0.000 0.236 106 N C 1.249 176.778 175.510 0.031 0.000 1.067 106 N CA -0.363 52.684 53.050 -0.004 0.000 0.939 106 N CB 0.538 39.028 38.487 0.004 0.000 1.201 106 N HN 0.562 nan 8.380 nan 0.000 0.511 107 E N 2.778 122.996 120.200 0.029 0.000 2.017 107 E HA -0.262 4.087 4.350 -0.002 0.000 0.193 107 E C 1.347 177.990 176.600 0.071 0.000 0.997 107 E CA 0.988 57.426 56.400 0.064 0.000 0.804 107 E CB -0.023 29.640 29.700 -0.062 0.000 0.757 107 E HN 0.631 nan 8.360 nan 0.000 0.448 108 K N 1.482 121.903 120.400 0.034 0.000 2.127 108 K HA -0.220 4.099 4.320 -0.002 0.000 0.212 108 K C 2.099 178.742 176.600 0.072 0.000 1.050 108 K CA 1.999 58.315 56.287 0.048 0.000 0.929 108 K CB -0.157 32.365 32.500 0.037 0.000 0.715 108 K HN -0.023 nan 8.250 nan 0.000 0.457 109 V N 0.904 120.859 119.914 0.068 0.000 2.453 109 V HA -0.178 3.941 4.120 -0.002 0.000 0.247 109 V C 2.267 178.394 176.094 0.056 0.000 1.048 109 V CA 1.003 63.336 62.300 0.056 0.000 1.049 109 V CB -0.300 31.559 31.823 0.060 0.000 0.672 109 V HN 0.269 nan 8.190 nan 0.000 0.457 110 L N -0.151 121.114 121.223 0.069 0.000 2.093 110 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 110 L C 2.531 179.438 176.870 0.061 0.000 1.085 110 L CA 1.984 56.853 54.840 0.049 0.000 0.755 110 L CB -1.661 40.438 42.059 0.068 0.000 0.904 110 L HN 0.323 nan 8.230 nan 0.000 0.435 111 T N -0.882 113.747 114.554 0.124 0.000 2.614 111 T HA -0.235 4.113 4.350 -0.002 0.000 0.263 111 T C 1.785 176.553 174.700 0.113 0.000 1.055 111 T CA 1.588 63.764 62.100 0.127 0.000 1.162 111 T CB -0.080 68.881 68.868 0.154 0.000 0.863 111 T HN 0.395 nan 8.240 nan 0.000 0.414 112 E N 0.361 120.659 120.200 0.162 0.000 2.070 112 E HA -0.162 4.187 4.350 -0.002 0.000 0.197 112 E C 2.148 178.858 176.600 0.184 0.000 1.004 112 E CA 1.331 57.876 56.400 0.241 0.000 0.805 112 E CB -0.236 29.559 29.700 0.158 0.000 0.744 112 E HN 0.512 nan 8.360 nan 0.000 0.451 113 I N 0.854 121.484 120.570 0.099 0.000 2.480 113 I HA -0.174 3.995 4.170 -0.002 0.000 0.251 113 I C 2.135 178.283 176.117 0.051 0.000 1.124 113 I CA 0.418 61.762 61.300 0.073 0.000 1.444 113 I CB 0.007 38.031 38.000 0.040 0.000 1.098 113 I HN 0.197 nan 8.210 nan 0.000 0.428 114 I N 0.619 121.204 120.570 0.024 0.000 3.059 114 I HA -0.044 4.124 4.170 -0.002 0.000 0.270 114 I C 2.506 178.616 176.117 -0.011 0.000 1.238 114 I CA 0.814 62.111 61.300 -0.005 0.000 1.478 114 I CB -0.864 37.111 38.000 -0.042 0.000 1.097 114 I HN 0.124 nan 8.210 nan 0.000 0.455 115 A N 1.099 123.909 122.820 -0.016 0.000 2.030 115 A HA -0.048 4.271 4.320 -0.002 0.000 0.215 115 A C 2.284 179.829 177.584 -0.064 0.000 1.164 115 A CA 1.262 53.253 52.037 -0.075 0.000 0.697 115 A CB -0.254 18.647 19.000 -0.166 0.000 0.827 115 A HN 0.466 nan 8.150 nan 0.000 0.457 116 S N -1.075 114.640 115.700 0.026 0.000 2.540 116 S HA 0.251 4.720 4.470 -0.002 0.000 0.218 116 S C 0.521 175.176 174.600 0.091 0.000 0.977 116 S CA -0.552 57.705 58.200 0.096 0.000 0.918 116 S CB 0.168 63.535 63.200 0.277 0.000 0.806 116 S HN 0.281 nan 8.310 nan 0.000 0.496 117 R N 2.879 123.418 120.500 0.065 0.000 2.540 117 R HA 0.477 4.816 4.340 -0.002 0.000 0.287 117 R C 0.418 176.745 176.300 0.044 0.000 0.980 117 R CA -0.265 55.872 56.100 0.061 0.000 0.966 117 R CB 0.650 30.983 30.300 0.056 0.000 1.106 117 R HN 0.483 nan 8.270 nan 0.000 0.480 118 T N -1.337 113.245 114.554 0.047 0.000 2.828 118 T HA 0.212 4.561 4.350 -0.002 0.000 0.290 118 T C -1.711 173.008 174.700 0.031 0.000 1.019 118 T CA -1.490 60.633 62.100 0.038 0.000 1.031 118 T CB 1.008 69.900 68.868 0.041 0.000 1.001 118 T HN 0.173 nan 8.240 nan 0.000 0.531 119 P HA -0.131 nan 4.420 nan 0.000 0.215 119 P C 1.578 178.892 177.300 0.023 0.000 1.153 119 P CA 1.006 64.118 63.100 0.020 0.000 0.853 119 P CB 0.052 31.763 31.700 0.017 0.000 0.788 120 E N 0.379 120.595 120.200 0.027 0.000 2.106 120 E HA -0.188 4.160 4.350 -0.002 0.000 0.192 120 E C 1.820 178.440 176.600 0.035 0.000 0.984 120 E CA 1.294 57.711 56.400 0.029 0.000 0.806 120 E CB -1.134 28.584 29.700 0.029 0.000 0.750 120 E HN 0.414 nan 8.360 nan 0.000 0.458 121 E N 1.016 121.239 120.200 0.039 0.000 2.047 121 E HA -0.047 4.301 4.350 -0.002 0.000 0.191 121 E C 2.385 179.012 176.600 0.044 0.000 0.987 121 E CA 0.660 57.088 56.400 0.047 0.000 0.799 121 E CB -0.161 29.572 29.700 0.055 0.000 0.752 121 E HN 0.163 nan 8.360 nan 0.000 0.449 122 L N 0.680 121.924 121.223 0.034 0.000 2.079 122 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 122 L C 2.630 179.513 176.870 0.022 0.000 1.081 122 L CA 1.166 56.020 54.840 0.023 0.000 0.752 122 L CB -0.356 41.709 42.059 0.009 0.000 0.896 122 L HN 0.124 nan 8.230 nan 0.000 0.433 123 R N -0.381 120.133 120.500 0.025 0.000 2.066 123 R HA -0.110 4.229 4.340 -0.002 0.000 0.232 123 R C 2.389 178.712 176.300 0.038 0.000 1.131 123 R CA 1.347 57.463 56.100 0.026 0.000 0.955 123 R CB -0.364 29.950 30.300 0.024 0.000 0.851 123 R HN 0.337 nan 8.270 nan 0.000 0.432 124 A N 1.105 123.952 122.820 0.044 0.000 1.930 124 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 124 A C 2.120 179.747 177.584 0.073 0.000 1.175 124 A CA 1.065 53.135 52.037 0.055 0.000 0.627 124 A CB -0.395 18.637 19.000 0.055 0.000 0.815 124 A HN 0.173 nan 8.150 nan 0.000 0.443 125 I N -0.751 119.865 120.570 0.077 0.000 2.252 125 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 125 I C 2.467 178.655 176.117 0.119 0.000 1.102 125 I CA 1.489 62.852 61.300 0.104 0.000 1.385 125 I CB -0.270 37.779 38.000 0.082 0.000 1.064 125 I HN 0.270 nan 8.210 nan 0.000 0.414 126 K N 0.455 120.897 120.400 0.069 0.000 2.002 126 K HA -0.262 4.057 4.320 -0.002 0.000 0.209 126 K C 2.175 178.841 176.600 0.110 0.000 1.048 126 K CA 1.597 57.919 56.287 0.058 0.000 0.930 126 K CB -0.288 32.223 32.500 0.020 0.000 0.714 126 K HN 0.287 nan 8.250 nan 0.000 0.438 127 Q N 0.886 120.737 119.800 0.085 0.000 1.985 127 Q HA -0.213 4.126 4.340 -0.002 0.000 0.207 127 Q C 2.016 178.077 176.000 0.100 0.000 0.996 127 Q CA 2.304 58.155 55.803 0.081 0.000 0.851 127 Q CB -0.138 28.633 28.738 0.056 0.000 0.921 127 Q HN 0.147 nan 8.270 nan 0.000 0.418 128 V N 0.521 120.498 119.914 0.105 0.000 2.469 128 V HA -0.269 3.850 4.120 -0.002 0.000 0.251 128 V C 2.093 178.263 176.094 0.127 0.000 1.064 128 V CA 2.071 64.425 62.300 0.091 0.000 1.066 128 V CB -0.997 30.886 31.823 0.099 0.000 0.667 128 V HN 0.462 nan 8.190 nan 0.000 0.461 129 Y N 0.995 121.354 120.300 0.098 0.000 2.114 129 Y HA -0.223 4.325 4.550 -0.002 0.000 0.284 129 Y C 2.738 178.745 175.900 0.177 0.000 1.143 129 Y CA 2.177 60.407 58.100 0.216 0.000 1.135 129 Y CB -0.273 38.314 38.460 0.212 0.000 0.980 129 Y HN 0.155 nan 8.280 nan 0.000 0.499 130 E N 0.854 121.253 120.200 0.332 0.000 2.048 130 E HA -0.289 4.060 4.350 -0.002 0.000 0.202 130 E C 2.111 178.755 176.600 0.073 0.000 1.021 130 E CA 2.113 58.637 56.400 0.207 0.000 0.825 130 E CB -0.343 29.444 29.700 0.145 0.000 0.756 130 E HN 0.675 nan 8.360 nan 0.000 0.454 131 E N -0.254 119.966 120.200 0.033 0.000 2.070 131 E HA -0.209 4.140 4.350 -0.002 0.000 0.197 131 E C 2.083 178.609 176.600 -0.124 0.000 1.004 131 E CA 1.201 57.583 56.400 -0.029 0.000 0.805 131 E CB 0.006 29.691 29.700 -0.024 0.000 0.744 131 E HN 0.193 nan 8.360 nan 0.000 0.451 132 E N -0.543 119.499 120.200 -0.264 0.000 2.122 132 E HA -0.077 4.272 4.350 -0.002 0.000 0.190 132 E C 1.484 177.657 176.600 -0.712 0.000 0.977 132 E CA 0.899 56.955 56.400 -0.572 0.000 0.820 132 E CB 0.123 29.183 29.700 -1.066 0.000 0.770 132 E HN 0.370 nan 8.360 nan 0.000 0.462 133 Y N -0.983 119.215 120.300 -0.170 0.000 2.442 133 Y HA 0.283 4.832 4.550 -0.002 0.000 0.250 133 Y C 1.825 177.664 175.900 -0.101 0.000 1.113 133 Y CA 0.369 58.344 58.100 -0.209 0.000 1.273 133 Y CB 0.623 38.752 38.460 -0.552 0.000 1.138 133 Y HN 0.125 nan 8.280 nan 0.000 0.522 134 G N -0.300 108.535 108.800 0.058 0.000 2.550 134 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.233 134 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.233 134 G C 0.831 175.795 174.900 0.107 0.000 1.170 134 G CA 0.539 45.678 45.100 0.065 0.000 0.693 134 G HN 0.366 nan 8.290 nan 0.000 0.512 135 S N 0.562 116.351 115.700 0.149 0.000 2.603 135 S HA 0.573 5.042 4.470 -0.002 0.000 0.268 135 S C 0.820 175.596 174.600 0.292 0.000 1.317 135 S CA 0.759 59.072 58.200 0.188 0.000 1.012 135 S CB 0.914 64.225 63.200 0.186 0.000 0.926 135 S HN 1.693 nan 8.310 nan 0.000 0.539 136 S N 3.674 119.491 115.700 0.196 0.000 2.537 136 S HA 0.232 4.700 4.470 -0.002 0.000 0.275 136 S C 1.106 175.753 174.600 0.079 0.000 1.272 136 S CA -0.758 57.532 58.200 0.151 0.000 1.050 136 S CB 1.065 64.304 63.200 0.065 0.000 0.961 136 S HN 0.713 nan 8.310 nan 0.000 0.496 137 L N 2.814 123.961 121.223 -0.125 0.000 2.013 137 L HA -0.074 4.265 4.340 -0.002 0.000 0.212 137 L C 2.428 179.128 176.870 -0.283 0.000 1.073 137 L CA 2.191 56.678 54.840 -0.588 0.000 0.753 137 L CB -1.176 40.413 42.059 -0.783 0.000 0.890 137 L HN 1.008 nan 8.230 nan 0.000 0.432 138 E N -0.466 119.639 120.200 -0.158 0.000 2.070 138 E HA -0.275 4.074 4.350 -0.002 0.000 0.197 138 E C 1.743 178.296 176.600 -0.079 0.000 1.004 138 E CA 1.878 58.215 56.400 -0.106 0.000 0.805 138 E CB -0.098 29.561 29.700 -0.068 0.000 0.744 138 E HN 0.650 nan 8.360 nan 0.000 0.451 139 D N 0.456 120.829 120.400 -0.045 0.000 2.144 139 D HA -0.128 4.511 4.640 -0.002 0.000 0.200 139 D C 1.515 177.803 176.300 -0.020 0.000 0.978 139 D CA 0.856 54.843 54.000 -0.021 0.000 0.833 139 D CB -0.327 40.478 40.800 0.008 0.000 0.961 139 D HN 0.210 nan 8.370 nan 0.000 0.470 140 D N 0.277 120.666 120.400 -0.018 0.000 2.144 140 D HA -0.074 4.565 4.640 -0.002 0.000 0.200 140 D C 2.281 178.554 176.300 -0.044 0.000 0.978 140 D CA 0.256 54.253 54.000 -0.005 0.000 0.833 140 D CB -0.189 40.645 40.800 0.057 0.000 0.961 140 D HN 0.067 nan 8.370 nan 0.000 0.470 141 V N 0.647 120.509 119.914 -0.087 0.000 2.270 141 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 141 V C 2.653 178.701 176.094 -0.077 0.000 1.043 141 V CA 0.977 63.218 62.300 -0.098 0.000 1.014 141 V CB -0.341 31.395 31.823 -0.144 0.000 0.645 141 V HN 0.035 nan 8.190 nan 0.000 0.447 142 V N 0.860 120.729 119.914 -0.076 0.000 2.252 142 V HA -0.277 3.842 4.120 -0.002 0.000 0.249 142 V C 2.602 178.670 176.094 -0.043 0.000 1.056 142 V CA 2.471 64.733 62.300 -0.062 0.000 1.022 142 V CB -1.440 30.349 31.823 -0.057 0.000 0.641 142 V HN 0.638 nan 8.190 nan 0.000 0.445 143 G N -1.384 107.397 108.800 -0.031 0.000 2.443 143 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.219 143 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.219 143 G C 1.211 176.101 174.900 -0.016 0.000 1.131 143 G CA 0.840 45.927 45.100 -0.020 0.000 0.775 143 G HN 0.537 nan 8.290 nan 0.000 0.547 144 D N -0.284 120.106 120.400 -0.017 0.000 2.360 144 D HA 0.058 4.697 4.640 -0.002 0.000 0.210 144 D C 1.206 177.514 176.300 0.014 0.000 1.047 144 D CA 0.776 54.772 54.000 -0.007 0.000 0.854 144 D CB 0.647 41.441 40.800 -0.012 0.000 0.936 144 D HN 0.443 nan 8.370 nan 0.000 0.514 145 T N -2.034 112.529 114.554 0.016 0.000 2.888 145 T HA 0.600 4.949 4.350 -0.002 0.000 0.288 145 T C -0.161 174.565 174.700 0.044 0.000 1.063 145 T CA -0.701 61.441 62.100 0.071 0.000 1.010 145 T CB 2.603 71.532 68.868 0.102 0.000 1.214 145 T HN -0.051 nan 8.240 nan 0.000 0.533 146 S N -1.040 114.715 115.700 0.090 0.000 2.638 146 S HA 0.861 5.330 4.470 -0.002 0.000 0.274 146 S C 0.515 175.155 174.600 0.066 0.000 1.157 146 S CA 0.198 58.418 58.200 0.033 0.000 0.826 146 S CB 1.016 64.221 63.200 0.009 0.000 1.139 146 S HN 2.585 nan 8.310 nan 0.000 0.474 147 G N 1.023 109.810 108.800 -0.022 0.000 2.512 147 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.240 147 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.240 147 G C 0.048 174.839 174.900 -0.181 0.000 1.246 147 G CA 0.443 45.506 45.100 -0.063 0.000 0.919 147 G HN 1.082 nan 8.290 nan 0.000 0.577 148 Y N -0.220 120.142 120.300 0.105 0.000 2.519 148 Y HA 0.175 4.724 4.550 -0.002 0.000 0.287 148 Y C 2.501 178.471 175.900 0.118 0.000 1.128 148 Y CA 1.616 59.770 58.100 0.090 0.000 1.282 148 Y CB -0.362 38.158 38.460 0.100 0.000 1.027 148 Y HN 0.589 nan 8.280 nan 0.000 0.551 149 Y N 1.450 121.819 120.300 0.115 0.000 2.070 149 Y HA -0.371 4.178 4.550 -0.002 0.000 0.280 149 Y C 2.586 178.500 175.900 0.023 0.000 1.148 149 Y CA 2.362 60.496 58.100 0.058 0.000 1.125 149 Y CB -0.903 37.570 38.460 0.022 0.000 0.975 149 Y HN 0.218 nan 8.280 nan 0.000 0.492 150 Q N 0.365 120.094 119.800 -0.118 0.000 2.096 150 Q HA -0.234 4.105 4.340 -0.002 0.000 0.204 150 Q C 2.250 178.149 176.000 -0.170 0.000 0.982 150 Q CA 2.145 57.812 55.803 -0.226 0.000 0.850 150 Q CB -0.177 28.493 28.738 -0.114 0.000 0.901 150 Q HN 0.573 nan 8.270 nan 0.000 0.422 151 R N -0.071 120.368 120.500 -0.101 0.000 2.075 151 R HA -0.117 4.222 4.340 -0.002 0.000 0.232 151 R C 2.430 178.732 176.300 0.003 0.000 1.126 151 R CA 1.597 57.670 56.100 -0.045 0.000 0.963 151 R CB -0.451 29.827 30.300 -0.037 0.000 0.858 151 R HN 0.371 nan 8.270 nan 0.000 0.435 152 M N 0.744 120.365 119.600 0.035 0.000 2.132 152 M HA -0.128 4.351 4.480 -0.002 0.000 0.263 152 M C 1.926 178.192 176.300 -0.055 0.000 1.065 152 M CA 1.455 56.774 55.300 0.032 0.000 1.122 152 M CB -0.066 32.586 32.600 0.086 0.000 1.365 152 M HN 0.071 nan 8.290 nan 0.000 0.411 153 L N -0.136 120.988 121.223 -0.164 0.000 2.012 153 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 153 L C 2.321 179.109 176.870 -0.137 0.000 1.073 153 L CA 1.529 56.244 54.840 -0.209 0.000 0.748 153 L CB -0.777 41.039 42.059 -0.405 0.000 0.891 153 L HN 0.204 nan 8.230 nan 0.000 0.431 154 V N -1.706 118.135 119.914 -0.123 0.000 2.515 154 V HA -0.233 3.886 4.120 -0.002 0.000 0.250 154 V C 2.337 178.400 176.094 -0.051 0.000 1.058 154 V CA 1.269 63.517 62.300 -0.087 0.000 1.064 154 V CB -0.098 31.677 31.823 -0.079 0.000 0.675 154 V HN 0.262 nan 8.190 nan 0.000 0.461 155 V N -0.305 119.590 119.914 -0.032 0.000 2.283 155 V HA -0.197 3.922 4.120 -0.002 0.000 0.243 155 V C 2.266 178.355 176.094 -0.009 0.000 1.039 155 V CA 1.797 64.094 62.300 -0.005 0.000 1.016 155 V CB -0.412 31.426 31.823 0.024 0.000 0.650 155 V HN 0.434 nan 8.190 nan 0.000 0.449 156 L N -0.728 120.485 121.223 -0.016 0.000 2.081 156 L HA -0.220 4.119 4.340 -0.002 0.000 0.212 156 L C 2.404 179.259 176.870 -0.025 0.000 1.080 156 L CA 1.068 55.898 54.840 -0.016 0.000 0.754 156 L CB -0.616 41.425 42.059 -0.030 0.000 0.893 156 L HN 0.310 nan 8.230 nan 0.000 0.433 157 L N -0.517 120.681 121.223 -0.042 0.000 2.201 157 L HA -0.166 4.173 4.340 -0.002 0.000 0.212 157 L C 2.566 179.417 176.870 -0.032 0.000 1.105 157 L CA 1.508 56.319 54.840 -0.048 0.000 0.775 157 L CB -0.718 41.296 42.059 -0.075 0.000 0.913 157 L HN 0.262 nan 8.230 nan 0.000 0.440 158 Q N 0.096 119.882 119.800 -0.023 0.000 2.291 158 Q HA 0.012 4.351 4.340 -0.002 0.000 0.206 158 Q C 1.333 177.329 176.000 -0.007 0.000 0.976 158 Q CA 0.854 56.649 55.803 -0.014 0.000 0.875 158 Q CB -0.616 28.116 28.738 -0.009 0.000 0.927 158 Q HN 0.471 nan 8.270 nan 0.000 0.450 159 A N 1.609 124.426 122.820 -0.005 0.000 2.640 159 A HA -0.207 4.111 4.320 -0.002 0.000 0.300 159 A C 0.318 177.904 177.584 0.004 0.000 1.499 159 A CA 0.848 52.886 52.037 0.002 0.000 0.759 159 A CB -2.018 16.985 19.000 0.004 0.000 1.048 159 A HN 0.314 nan 8.150 nan 0.000 0.450 160 N N -0.381 118.321 118.700 0.003 0.000 2.535 160 N HA 0.163 4.902 4.740 -0.002 0.000 0.294 160 N C 0.219 175.730 175.510 0.002 0.000 1.408 160 N CA -0.163 52.889 53.050 0.003 0.000 0.927 160 N CB 0.169 38.657 38.487 0.001 0.000 1.276 160 N HN 0.718 nan 8.380 nan 0.000 0.505 161 R N 0.261 120.764 120.500 0.005 0.000 2.694 161 R HA 0.054 4.393 4.340 -0.002 0.000 0.268 161 R C -0.485 175.813 176.300 -0.004 0.000 1.061 161 R CA -0.109 55.992 56.100 0.002 0.000 1.133 161 R CB 0.484 30.790 30.300 0.009 0.000 1.020 161 R HN 0.098 nan 8.270 nan 0.000 0.475 162 D N 4.038 124.428 120.400 -0.016 0.000 2.372 162 D HA 0.122 4.761 4.640 -0.002 0.000 0.243 162 D C -2.080 174.216 176.300 -0.007 0.000 1.121 162 D CA -1.067 52.921 54.000 -0.019 0.000 0.898 162 D CB 0.846 41.622 40.800 -0.040 0.000 1.202 162 D HN 0.357 nan 8.370 nan 0.000 0.428 163 P HA 0.104 nan 4.420 nan 0.000 0.278 163 P C -0.421 176.884 177.300 0.009 0.000 1.238 163 P CA -0.494 62.609 63.100 0.006 0.000 0.794 163 P CB 0.890 32.594 31.700 0.006 0.000 0.955 164 D N 0.724 121.132 120.400 0.013 0.000 2.455 164 D HA 0.335 4.974 4.640 -0.002 0.000 0.241 164 D C 0.483 176.794 176.300 0.018 0.000 1.138 164 D CA 0.861 54.873 54.000 0.019 0.000 0.877 164 D CB 0.849 41.659 40.800 0.018 0.000 1.187 164 D HN 0.472 nan 8.370 nan 0.000 0.451 165 A N 1.531 124.365 122.820 0.024 0.000 3.136 165 A HA 0.712 5.031 4.320 -0.002 0.000 0.299 165 A C -0.045 177.552 177.584 0.021 0.000 1.197 165 A CA -0.265 51.784 52.037 0.020 0.000 0.640 165 A CB 0.330 19.341 19.000 0.019 0.000 1.440 165 A HN 0.436 nan 8.150 nan 0.000 0.614 166 G N 0.161 108.972 108.800 0.019 0.000 2.364 166 G HA2 0.480 4.439 3.960 -0.002 0.000 0.267 166 G HA3 0.480 4.439 3.960 -0.002 0.000 0.267 166 G C -0.489 174.424 174.900 0.022 0.000 1.233 166 G CA -0.090 45.018 45.100 0.014 0.000 0.885 166 G HN 0.329 nan 8.290 nan 0.000 0.490 167 I N 2.733 123.307 120.570 0.006 0.000 2.494 167 I HA 0.010 4.179 4.170 -0.002 0.000 0.289 167 I C 0.635 176.746 176.117 -0.011 0.000 1.106 167 I CA -1.330 59.966 61.300 -0.007 0.000 1.369 167 I CB 1.029 38.992 38.000 -0.061 0.000 1.410 167 I HN 0.386 nan 8.210 nan 0.000 0.523 168 D N 5.988 126.405 120.400 0.029 0.000 2.489 168 D HA -0.080 4.559 4.640 -0.002 0.000 0.237 168 D C 1.420 177.713 176.300 -0.011 0.000 1.212 168 D CA 0.043 54.059 54.000 0.027 0.000 1.058 168 D CB 0.236 41.077 40.800 0.069 0.000 1.098 168 D HN 0.638 nan 8.370 nan 0.000 0.509 169 E N 2.621 122.799 120.200 -0.037 0.000 2.284 169 E HA -0.273 4.076 4.350 -0.002 0.000 0.200 169 E C 1.448 178.025 176.600 -0.038 0.000 1.008 169 E CA 1.601 57.967 56.400 -0.057 0.000 0.829 169 E CB 0.108 29.781 29.700 -0.045 0.000 0.744 169 E HN 0.424 nan 8.360 nan 0.000 0.491 170 A N 0.611 123.424 122.820 -0.012 0.000 1.832 170 A HA -0.240 4.079 4.320 -0.002 0.000 0.214 170 A C 2.281 179.874 177.584 0.015 0.000 1.200 170 A CA 1.634 53.672 52.037 0.000 0.000 0.610 170 A CB -0.951 18.054 19.000 0.008 0.000 0.842 170 A HN 0.380 nan 8.150 nan 0.000 0.444 171 Q N -0.153 119.672 119.800 0.043 0.000 2.173 171 Q HA -0.150 4.189 4.340 -0.002 0.000 0.208 171 Q C 1.828 177.900 176.000 0.121 0.000 0.989 171 Q CA 2.222 58.086 55.803 0.101 0.000 0.872 171 Q CB -0.653 28.186 28.738 0.169 0.000 0.909 171 Q HN 0.351 nan 8.270 nan 0.000 0.420 172 V N 0.396 120.312 119.914 0.003 0.000 2.295 172 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 172 V C 2.292 178.368 176.094 -0.030 0.000 1.049 172 V CA 2.081 64.297 62.300 -0.140 0.000 1.024 172 V CB -0.715 30.932 31.823 -0.294 0.000 0.648 172 V HN 0.510 nan 8.190 nan 0.000 0.447 173 E N 0.389 120.577 120.200 -0.020 0.000 2.058 173 E HA -0.271 4.078 4.350 -0.002 0.000 0.194 173 E C 2.178 178.790 176.600 0.020 0.000 0.997 173 E CA 1.889 58.285 56.400 -0.008 0.000 0.801 173 E CB -0.367 29.324 29.700 -0.015 0.000 0.746 173 E HN 0.644 nan 8.360 nan 0.000 0.450 174 Q N -0.195 119.626 119.800 0.034 0.000 2.050 174 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 174 Q C 1.809 177.852 176.000 0.071 0.000 0.980 174 Q CA 1.619 57.451 55.803 0.047 0.000 0.840 174 Q CB -0.091 28.675 28.738 0.046 0.000 0.898 174 Q HN 0.387 nan 8.270 nan 0.000 0.424 175 D N 0.361 120.818 120.400 0.095 0.000 2.097 175 D HA -0.158 4.481 4.640 -0.002 0.000 0.195 175 D C 1.749 178.130 176.300 0.135 0.000 0.989 175 D CA 1.378 55.447 54.000 0.115 0.000 0.827 175 D CB -0.385 40.522 40.800 0.179 0.000 0.966 175 D HN 0.270 nan 8.370 nan 0.000 0.456 176 A N 1.167 124.068 122.820 0.135 0.000 1.873 176 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 176 A C 2.134 179.836 177.584 0.196 0.000 1.193 176 A CA 1.683 53.836 52.037 0.192 0.000 0.629 176 A CB -0.629 18.432 19.000 0.102 0.000 0.826 176 A HN 0.111 nan 8.150 nan 0.000 0.447 177 Q N -0.669 119.201 119.800 0.117 0.000 2.061 177 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 177 Q C 2.497 178.601 176.000 0.174 0.000 0.984 177 Q CA 1.771 57.656 55.803 0.137 0.000 0.846 177 Q CB -0.819 27.964 28.738 0.075 0.000 0.902 177 Q HN 0.676 nan 8.270 nan 0.000 0.421 178 A N 0.678 123.577 122.820 0.132 0.000 1.883 178 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 178 A C 2.143 179.807 177.584 0.134 0.000 1.186 178 A CA 1.400 53.504 52.037 0.111 0.000 0.624 178 A CB -0.674 18.380 19.000 0.091 0.000 0.822 178 A HN 0.301 nan 8.150 nan 0.000 0.444 179 L N -1.846 119.495 121.223 0.197 0.000 2.141 179 L HA -0.040 4.299 4.340 -0.002 0.000 0.209 179 L C 2.157 179.200 176.870 0.289 0.000 1.094 179 L CA 1.538 56.533 54.840 0.258 0.000 0.763 179 L CB -0.817 41.410 42.059 0.281 0.000 0.908 179 L HN 0.510 nan 8.230 nan 0.000 0.437 180 F N 0.043 120.102 119.950 0.182 0.000 2.113 180 F HA -0.240 4.286 4.527 -0.002 0.000 0.297 180 F C 2.428 178.190 175.800 -0.063 0.000 1.103 180 F CA 1.693 59.708 58.000 0.025 0.000 1.248 180 F CB -0.344 38.541 39.000 -0.191 0.000 0.999 180 F HN 0.156 nan 8.300 nan 0.000 0.475 181 Q N 0.422 120.073 119.800 -0.248 0.000 2.030 181 Q HA -0.193 4.146 4.340 -0.002 0.000 0.204 181 Q C 2.506 178.281 176.000 -0.375 0.000 0.986 181 Q CA 1.885 57.503 55.803 -0.309 0.000 0.843 181 Q CB -0.782 27.901 28.738 -0.092 0.000 0.904 181 Q HN 0.520 nan 8.270 nan 0.000 0.420 182 A N 1.087 123.724 122.820 -0.305 0.000 1.927 182 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 182 A C 2.307 179.242 177.584 -1.082 0.000 1.185 182 A CA 1.953 53.717 52.037 -0.456 0.000 0.639 182 A CB -1.455 17.369 19.000 -0.293 0.000 0.820 182 A HN 0.526 nan 8.150 nan 0.000 0.451 183 G N -1.001 107.076 108.800 -1.206 0.000 2.408 183 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.217 183 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.217 183 G C 1.440 175.916 174.900 -0.706 0.000 1.150 183 G CA 0.867 45.239 45.100 -1.214 0.000 0.776 183 G HN 0.588 nan 8.290 nan 0.000 0.542 184 E N -0.153 119.685 120.200 -0.604 0.000 2.107 184 E HA 0.005 4.354 4.350 -0.002 0.000 0.191 184 E C 1.899 178.311 176.600 -0.314 0.000 0.982 184 E CA 0.320 56.462 56.400 -0.429 0.000 0.809 184 E CB -0.084 29.305 29.700 -0.517 0.000 0.756 184 E HN 0.233 nan 8.360 nan 0.000 0.459 185 L N 0.677 121.698 121.223 -0.335 0.000 2.627 185 L HA 0.045 4.384 4.340 -0.002 0.000 0.233 185 L C 0.157 176.913 176.870 -0.191 0.000 1.144 185 L CA 0.638 55.353 54.840 -0.208 0.000 0.892 185 L CB -0.882 41.086 42.059 -0.151 0.000 1.039 185 L HN 0.012 nan 8.230 nan 0.000 0.442 186 K N -1.721 118.492 120.400 -0.311 0.000 3.129 186 K HA -0.252 4.067 4.320 -0.002 0.000 0.273 186 K C 0.004 176.563 176.600 -0.068 0.000 1.123 186 K CA 0.851 57.000 56.287 -0.231 0.000 0.800 186 K CB -2.071 30.415 32.500 -0.024 0.000 1.238 186 K HN 0.395 nan 8.250 nan 0.000 0.492 187 W N -3.917 117.374 121.300 -0.015 0.000 3.520 187 W HA -0.250 4.409 4.660 -0.002 0.000 0.305 187 W C 1.107 177.756 176.519 0.217 0.000 1.150 187 W CA 0.186 57.537 57.345 0.011 0.000 0.656 187 W CB -1.828 27.530 29.460 -0.169 0.000 2.198 187 W HN 0.410 nan 8.180 nan 0.000 1.417 188 G N -0.349 108.609 108.800 0.263 0.000 3.453 188 G HA2 0.416 4.375 3.960 -0.002 0.000 0.263 188 G HA3 0.416 4.375 3.960 -0.002 0.000 0.263 188 G C -0.016 174.959 174.900 0.124 0.000 1.060 188 G CA 0.765 45.985 45.100 0.199 0.000 0.793 188 G HN 0.244 nan 8.290 nan 0.000 0.532 189 T N -2.205 112.426 114.554 0.129 0.000 2.923 189 T HA 0.415 4.764 4.350 -0.002 0.000 0.311 189 T C -0.656 174.047 174.700 0.005 0.000 1.183 189 T CA -0.085 62.034 62.100 0.032 0.000 1.020 189 T CB 1.696 70.573 68.868 0.016 0.000 1.165 189 T HN -0.041 nan 8.240 nan 0.000 0.482 190 D N 1.631 121.975 120.400 -0.094 0.000 2.837 190 D HA -0.132 4.507 4.640 -0.002 0.000 0.230 190 D C 0.885 176.949 176.300 -0.393 0.000 1.152 190 D CA 1.336 55.246 54.000 -0.149 0.000 0.736 190 D CB -0.727 40.047 40.800 -0.043 0.000 1.084 190 D HN 0.838 nan 8.370 nan 0.000 0.429 191 E N 0.287 120.066 120.200 -0.701 0.000 2.187 191 E HA -0.234 4.115 4.350 -0.002 0.000 0.199 191 E C 1.739 177.713 176.600 -1.043 0.000 1.004 191 E CA 1.743 57.286 56.400 -1.427 0.000 0.813 191 E CB -0.083 28.640 29.700 -1.629 0.000 0.736 191 E HN 0.544 nan 8.360 nan 0.000 0.468 192 E N 0.658 120.518 120.200 -0.566 0.000 2.265 192 E HA -0.134 4.215 4.350 -0.002 0.000 0.196 192 E C 1.403 177.881 176.600 -0.203 0.000 0.996 192 E CA 0.792 57.038 56.400 -0.256 0.000 0.832 192 E CB -0.034 29.603 29.700 -0.105 0.000 0.756 192 E HN 0.044 nan 8.360 nan 0.000 0.491 193 K N 0.700 120.961 120.400 -0.231 0.000 1.975 193 K HA -0.038 4.281 4.320 -0.002 0.000 0.210 193 K C 2.028 178.634 176.600 0.009 0.000 1.041 193 K CA 1.348 57.590 56.287 -0.074 0.000 0.942 193 K CB -1.053 31.443 32.500 -0.007 0.000 0.729 193 K HN 0.385 nan 8.250 nan 0.000 0.439 194 F N 0.652 120.640 119.950 0.063 0.000 2.202 194 F HA -0.015 4.511 4.527 -0.002 0.000 0.301 194 F C 1.917 177.833 175.800 0.194 0.000 1.082 194 F CA 0.813 58.881 58.000 0.112 0.000 1.313 194 F CB -1.108 38.076 39.000 0.306 0.000 1.024 194 F HN -0.103 nan 8.300 nan 0.000 0.495 195 I N 0.429 121.081 120.570 0.137 0.000 2.361 195 I HA -0.242 3.927 4.170 -0.002 0.000 0.251 195 I C 2.085 178.310 176.117 0.179 0.000 1.133 195 I CA 1.745 63.172 61.300 0.211 0.000 1.413 195 I CB -0.736 37.282 38.000 0.030 0.000 1.073 195 I HN 0.284 nan 8.210 nan 0.000 0.424 196 T N 0.617 115.227 114.554 0.093 0.000 3.014 196 T HA 0.094 4.443 4.350 -0.002 0.000 0.263 196 T C 1.834 176.560 174.700 0.043 0.000 1.078 196 T CA 0.690 62.824 62.100 0.056 0.000 1.135 196 T CB 0.084 68.959 68.868 0.013 0.000 0.895 196 T HN 0.185 nan 8.240 nan 0.000 0.480 197 I N 0.213 120.806 120.570 0.038 0.000 2.141 197 I HA -0.070 4.099 4.170 -0.002 0.000 0.236 197 I C 1.947 178.081 176.117 0.027 0.000 1.071 197 I CA 1.245 62.521 61.300 -0.040 0.000 1.345 197 I CB -0.321 37.612 38.000 -0.111 0.000 1.066 197 I HN 0.117 nan 8.210 nan 0.000 0.406 198 F N 1.166 121.198 119.950 0.138 0.000 2.069 198 F HA -0.173 4.353 4.527 -0.002 0.000 0.298 198 F C 2.472 178.317 175.800 0.074 0.000 1.113 198 F CA 1.715 59.795 58.000 0.133 0.000 1.214 198 F CB -1.351 37.742 39.000 0.155 0.000 0.978 198 F HN 0.044 nan 8.300 nan 0.000 0.474 199 G N -2.799 106.159 108.800 0.263 0.000 2.777 199 G HA2 0.012 3.970 3.960 -0.002 0.000 0.211 199 G HA3 0.012 3.970 3.960 -0.002 0.000 0.211 199 G C 1.446 176.391 174.900 0.074 0.000 1.149 199 G CA 1.023 46.206 45.100 0.138 0.000 0.785 199 G HN 0.351 nan 8.290 nan 0.000 0.536 200 T N -0.047 114.539 114.554 0.054 0.000 3.019 200 T HA 0.213 4.562 4.350 -0.002 0.000 0.247 200 T C 1.180 175.860 174.700 -0.033 0.000 0.992 200 T CA -0.482 61.622 62.100 0.006 0.000 1.036 200 T CB 0.558 69.422 68.868 -0.006 0.000 1.063 200 T HN -0.028 nan 8.240 nan 0.000 0.476 201 R N 3.093 123.553 120.500 -0.066 0.000 2.905 201 R HA 0.263 4.602 4.340 -0.002 0.000 0.273 201 R C 0.829 177.083 176.300 -0.077 0.000 1.033 201 R CA -0.091 55.915 56.100 -0.156 0.000 1.182 201 R CB -0.274 29.873 30.300 -0.256 0.000 1.097 201 R HN 0.449 nan 8.270 nan 0.000 0.504 202 S N -1.308 114.346 115.700 -0.076 0.000 2.646 202 S HA 0.177 4.646 4.470 -0.002 0.000 0.276 202 S C 1.398 176.003 174.600 0.008 0.000 1.222 202 S CA -0.836 57.357 58.200 -0.012 0.000 1.014 202 S CB 1.277 64.481 63.200 0.006 0.000 0.991 202 S HN 0.209 nan 8.310 nan 0.000 0.533 203 V N 2.378 122.299 119.914 0.011 0.000 2.287 203 V HA -0.209 3.909 4.120 -0.002 0.000 0.248 203 V C 3.009 179.095 176.094 -0.013 0.000 1.053 203 V CA 2.494 64.795 62.300 0.003 0.000 1.027 203 V CB -1.765 30.070 31.823 0.019 0.000 0.646 203 V HN 1.063 nan 8.190 nan 0.000 0.447 204 S N -0.001 115.703 115.700 0.007 0.000 2.353 204 S HA -0.381 4.088 4.470 -0.002 0.000 0.222 204 S C 1.930 176.521 174.600 -0.016 0.000 1.035 204 S CA 2.182 60.381 58.200 -0.002 0.000 1.025 204 S CB -0.977 62.230 63.200 0.011 0.000 0.902 204 S HN 0.803 nan 8.310 nan 0.000 0.440 205 H N 1.575 120.596 119.070 -0.083 0.000 2.265 205 H HA -0.006 4.549 4.556 -0.002 0.000 0.295 205 H C 2.139 177.359 175.328 -0.180 0.000 1.084 205 H CA 2.014 58.003 56.048 -0.099 0.000 1.261 205 H CB -0.412 29.305 29.762 -0.075 0.000 1.360 205 H HN 0.293 nan 8.280 nan 0.000 0.487 206 L N 0.038 121.283 121.223 0.036 0.000 2.081 206 L HA -0.218 4.121 4.340 -0.002 0.000 0.212 206 L C 2.825 179.272 176.870 -0.704 0.000 1.080 206 L CA 1.468 56.115 54.840 -0.322 0.000 0.754 206 L CB -0.325 41.541 42.059 -0.322 0.000 0.893 206 L HN 0.351 nan 8.230 nan 0.000 0.433 207 R N -0.567 119.699 120.500 -0.389 0.000 2.096 207 R HA -0.160 4.178 4.340 -0.002 0.000 0.235 207 R C 2.320 178.512 176.300 -0.181 0.000 1.127 207 R CA 1.034 56.978 56.100 -0.259 0.000 0.968 207 R CB -0.059 30.190 30.300 -0.086 0.000 0.861 207 R HN 0.125 nan 8.270 nan 0.000 0.440 208 K N 0.243 120.530 120.400 -0.188 0.000 1.991 208 K HA -0.100 4.219 4.320 -0.002 0.000 0.212 208 K C 2.040 178.567 176.600 -0.122 0.000 1.049 208 K CA 1.235 57.428 56.287 -0.158 0.000 0.932 208 K CB -0.904 31.443 32.500 -0.255 0.000 0.717 208 K HN 0.015 nan 8.250 nan 0.000 0.441 209 V N 1.299 121.097 119.914 -0.194 0.000 2.439 209 V HA -0.247 3.872 4.120 -0.002 0.000 0.253 209 V C 2.118 178.300 176.094 0.147 0.000 1.074 209 V CA 1.713 63.981 62.300 -0.053 0.000 1.076 209 V CB -0.673 31.129 31.823 -0.035 0.000 0.664 209 V HN 0.074 nan 8.190 nan 0.000 0.461 210 F N -0.110 119.881 119.950 0.068 0.000 2.456 210 F HA 0.016 4.541 4.527 -0.003 0.000 0.298 210 F C 2.135 177.997 175.800 0.104 0.000 1.104 210 F CA 0.342 58.389 58.000 0.079 0.000 1.435 210 F CB -0.836 38.193 39.000 0.048 0.000 1.078 210 F HN 0.239 nan 8.300 nan 0.000 0.546 211 D N 0.176 120.707 120.400 0.218 0.000 2.106 211 D HA -0.099 4.540 4.640 -0.002 0.000 0.203 211 D C 2.225 178.586 176.300 0.102 0.000 0.977 211 D CA 0.935 55.011 54.000 0.128 0.000 0.844 211 D CB -0.191 40.647 40.800 0.063 0.000 1.002 211 D HN -0.017 nan 8.370 nan 0.000 0.461 212 K N 0.334 120.778 120.400 0.074 0.000 2.113 212 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 212 K C 2.091 178.716 176.600 0.043 0.000 1.047 212 K CA 0.926 57.232 56.287 0.031 0.000 0.928 212 K CB -0.744 31.762 32.500 0.010 0.000 0.716 212 K HN 0.169 nan 8.250 nan 0.000 0.446 213 Y N -0.018 120.292 120.300 0.016 0.000 2.181 213 Y HA -0.170 4.379 4.550 -0.002 0.000 0.288 213 Y C 2.126 177.976 175.900 -0.082 0.000 1.146 213 Y CA 2.073 60.179 58.100 0.010 0.000 1.164 213 Y CB -0.128 38.417 38.460 0.141 0.000 0.982 213 Y HN 0.072 nan 8.280 nan 0.000 0.515 214 M N -0.429 119.278 119.600 0.180 0.000 2.319 214 M HA -0.148 4.330 4.480 -0.002 0.000 0.265 214 M C 2.212 178.429 176.300 -0.137 0.000 1.068 214 M CA 1.951 57.270 55.300 0.033 0.000 1.118 214 M CB -0.332 32.331 32.600 0.106 0.000 1.395 214 M HN 0.545 nan 8.290 nan 0.000 0.435 215 T N -0.891 113.594 114.554 -0.115 0.000 2.770 215 T HA -0.100 4.249 4.350 -0.002 0.000 0.263 215 T C 1.648 176.185 174.700 -0.271 0.000 1.039 215 T CA 1.183 63.193 62.100 -0.150 0.000 1.142 215 T CB -0.713 68.096 68.868 -0.098 0.000 0.868 215 T HN 0.438 nan 8.240 nan 0.000 0.435 216 I N 2.187 122.543 120.570 -0.357 0.000 2.361 216 I HA -0.122 4.047 4.170 -0.002 0.000 0.251 216 I C 2.864 178.469 176.117 -0.854 0.000 1.133 216 I CA 1.658 62.629 61.300 -0.548 0.000 1.413 216 I CB -0.250 37.411 38.000 -0.565 0.000 1.073 216 I HN 0.548 nan 8.210 nan 0.000 0.424 217 S N -1.161 113.995 115.700 -0.906 0.000 2.539 217 S HA 0.298 4.766 4.470 -0.002 0.000 0.226 217 S C 1.659 175.694 174.600 -0.941 0.000 1.054 217 S CA 0.472 57.998 58.200 -1.124 0.000 0.910 217 S CB 1.088 63.432 63.200 -1.426 0.000 0.818 217 S HN 0.495 nan 8.310 nan 0.000 0.490 218 G N 1.151 109.607 108.800 -0.573 0.000 2.241 218 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.244 218 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.244 218 G C -0.050 174.797 174.900 -0.088 0.000 0.998 218 G CA 0.317 45.257 45.100 -0.266 0.000 0.621 218 G HN 0.937 nan 8.290 nan 0.000 0.519 219 F N -0.910 119.085 119.950 0.075 0.000 2.611 219 F HA 0.901 5.426 4.527 -0.003 0.000 0.324 219 F C -0.032 175.906 175.800 0.230 0.000 1.061 219 F CA -1.923 56.155 58.000 0.130 0.000 0.954 219 F CB 0.853 39.931 39.000 0.132 0.000 1.301 219 F HN -0.041 nan 8.300 nan 0.000 0.482 220 Q N 1.543 121.571 119.800 0.380 0.000 2.299 220 Q HA 0.265 4.604 4.340 -0.002 0.000 0.246 220 Q C 1.372 177.528 176.000 0.260 0.000 0.935 220 Q CA -0.062 55.896 55.803 0.260 0.000 0.887 220 Q CB 1.915 30.733 28.738 0.134 0.000 1.223 220 Q HN 1.012 nan 8.270 nan 0.000 0.439 221 I N 1.882 122.430 120.570 -0.036 0.000 2.185 221 I HA -0.380 3.789 4.170 -0.002 0.000 0.246 221 I C 1.027 177.082 176.117 -0.103 0.000 1.088 221 I CA 1.615 62.701 61.300 -0.356 0.000 1.347 221 I CB 0.323 37.857 38.000 -0.776 0.000 1.041 221 I HN 0.686 nan 8.210 nan 0.000 0.415 222 E N 0.567 120.699 120.200 -0.113 0.000 2.333 222 E HA -0.209 4.140 4.350 -0.002 0.000 0.198 222 E C 1.838 178.444 176.600 0.010 0.000 1.007 222 E CA 0.848 57.198 56.400 -0.084 0.000 0.845 222 E CB -0.067 29.589 29.700 -0.073 0.000 0.766 222 E HN 0.596 nan 8.360 nan 0.000 0.507 223 E N -0.486 119.772 120.200 0.096 0.000 2.285 223 E HA -0.082 4.267 4.350 -0.002 0.000 0.194 223 E C 1.783 178.419 176.600 0.061 0.000 0.997 223 E CA 1.338 57.786 56.400 0.081 0.000 0.845 223 E CB 0.000 29.766 29.700 0.109 0.000 0.782 223 E HN 0.345 nan 8.360 nan 0.000 0.491 224 T N -1.188 113.467 114.554 0.167 0.000 3.118 224 T HA 0.044 4.393 4.350 -0.002 0.000 0.260 224 T C 1.626 176.463 174.700 0.228 0.000 1.139 224 T CA 0.359 62.588 62.100 0.215 0.000 1.085 224 T CB -0.225 68.914 68.868 0.452 0.000 0.934 224 T HN 0.109 nan 8.240 nan 0.000 0.518 225 I N -0.471 120.166 120.570 0.113 0.000 4.181 225 I HA 0.285 4.454 4.170 -0.002 0.000 0.331 225 I C 1.146 177.248 176.117 -0.026 0.000 1.312 225 I CA -0.043 61.269 61.300 0.020 0.000 1.146 225 I CB -0.021 37.881 38.000 -0.163 0.000 1.074 225 I HN 0.104 nan 8.210 nan 0.000 0.402 226 D N 2.306 122.693 120.400 -0.022 0.000 4.712 226 D HA -0.300 4.339 4.640 -0.002 0.000 0.152 226 D C 0.388 176.655 176.300 -0.055 0.000 0.671 226 D CA 1.976 55.955 54.000 -0.035 0.000 1.339 226 D CB -0.260 40.523 40.800 -0.028 0.000 0.833 226 D HN 0.292 nan 8.370 nan 0.000 0.540 227 R N 1.017 121.474 120.500 -0.071 0.000 1.442 227 R HA -0.093 4.246 4.340 -0.002 0.000 0.413 227 R C 0.252 176.488 176.300 -0.105 0.000 1.219 227 R CA 2.129 58.175 56.100 -0.091 0.000 0.731 227 R CB -1.734 28.512 30.300 -0.090 0.000 2.599 227 R HN 0.886 nan 8.270 nan 0.000 0.502 228 E N 0.293 120.431 120.200 -0.103 0.000 2.926 228 E HA -0.183 4.166 4.350 -0.002 0.000 0.177 228 E C -0.198 176.357 176.600 -0.074 0.000 0.574 228 E CA 0.989 57.328 56.400 -0.101 0.000 2.516 228 E CB -1.121 28.523 29.700 -0.093 0.000 2.782 228 E HN 0.886 nan 8.360 nan 0.000 0.716 229 T N -0.928 113.587 114.554 -0.064 0.000 2.482 229 T HA 0.638 4.987 4.350 -0.002 0.000 0.211 229 T C -0.080 174.587 174.700 -0.055 0.000 0.922 229 T CA 1.107 63.177 62.100 -0.050 0.000 1.141 229 T CB 0.540 69.386 68.868 -0.036 0.000 2.503 229 T HN 0.929 nan 8.240 nan 0.000 0.487 230 S N -0.748 114.927 115.700 -0.042 0.000 3.525 230 S HA 0.123 4.592 4.470 -0.002 0.000 0.855 230 S C 0.531 175.092 174.600 -0.065 0.000 1.234 230 S CA -0.328 57.845 58.200 -0.045 0.000 0.819 230 S CB -1.917 61.248 63.200 -0.059 0.000 0.530 230 S HN 1.676 nan 8.310 nan 0.000 0.289 231 G N 1.313 110.077 108.800 -0.059 0.000 2.588 231 G HA2 0.482 4.441 3.960 -0.002 0.000 0.281 231 G HA3 0.482 4.441 3.960 -0.002 0.000 0.281 231 G C 0.819 175.632 174.900 -0.144 0.000 1.236 231 G CA -0.333 44.715 45.100 -0.086 0.000 0.969 231 G HN 1.062 nan 8.290 nan 0.000 0.504 232 N N -0.756 117.800 118.700 -0.240 0.000 2.272 232 N HA -0.143 4.596 4.740 -0.002 0.000 0.185 232 N C 1.814 177.157 175.510 -0.279 0.000 1.014 232 N CA 1.221 53.999 53.050 -0.454 0.000 0.870 232 N CB -0.230 37.686 38.487 -0.951 0.000 0.975 232 N HN 0.325 nan 8.380 nan 0.000 0.433 233 L N 0.040 121.222 121.223 -0.068 0.000 2.131 233 L HA 0.078 4.417 4.340 -0.002 0.000 0.206 233 L C 1.887 178.717 176.870 -0.067 0.000 1.087 233 L CA 1.498 56.394 54.840 0.095 0.000 0.767 233 L CB -0.438 41.744 42.059 0.205 0.000 0.917 233 L HN 0.035 nan 8.230 nan 0.000 0.441 234 E N -0.794 119.328 120.200 -0.131 0.000 2.047 234 E HA -0.214 4.135 4.350 -0.002 0.000 0.191 234 E C 2.189 178.651 176.600 -0.231 0.000 0.987 234 E CA 1.264 57.515 56.400 -0.248 0.000 0.799 234 E CB -0.140 29.451 29.700 -0.182 0.000 0.752 234 E HN 0.441 nan 8.360 nan 0.000 0.449 235 Q N 0.091 119.796 119.800 -0.158 0.000 2.112 235 Q HA -0.190 4.148 4.340 -0.002 0.000 0.206 235 Q C 2.353 178.285 176.000 -0.114 0.000 0.987 235 Q CA 1.001 56.730 55.803 -0.123 0.000 0.858 235 Q CB -0.416 28.261 28.738 -0.102 0.000 0.905 235 Q HN 0.255 nan 8.270 nan 0.000 0.420 236 L N 0.179 121.361 121.223 -0.069 0.000 2.141 236 L HA -0.130 4.208 4.340 -0.002 0.000 0.209 236 L C 1.963 178.686 176.870 -0.244 0.000 1.094 236 L CA 1.006 55.811 54.840 -0.058 0.000 0.763 236 L CB -0.431 41.697 42.059 0.115 0.000 0.908 236 L HN 0.096 nan 8.230 nan 0.000 0.437 237 L N -0.982 120.015 121.223 -0.376 0.000 1.994 237 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 237 L C 2.404 178.921 176.870 -0.589 0.000 1.071 237 L CA 1.700 56.131 54.840 -0.681 0.000 0.745 237 L CB -1.046 40.466 42.059 -0.912 0.000 0.892 237 L HN 0.234 nan 8.230 nan 0.000 0.431 238 L N -1.168 119.801 121.223 -0.423 0.000 1.970 238 L HA -0.273 4.066 4.340 -0.002 0.000 0.212 238 L C 2.654 179.347 176.870 -0.294 0.000 1.071 238 L CA 1.563 56.219 54.840 -0.307 0.000 0.751 238 L CB -0.789 41.154 42.059 -0.194 0.000 0.889 238 L HN 0.316 nan 8.230 nan 0.000 0.432 239 A N -0.392 122.251 122.820 -0.294 0.000 1.903 239 A HA -0.231 4.088 4.320 -0.002 0.000 0.219 239 A C 2.254 179.488 177.584 -0.584 0.000 1.191 239 A CA 2.407 54.121 52.037 -0.538 0.000 0.638 239 A CB -1.022 17.760 19.000 -0.362 0.000 0.823 239 A HN 0.282 nan 8.150 nan 0.000 0.451 240 V N -0.765 118.919 119.914 -0.383 0.000 2.358 240 V HA -0.202 3.917 4.120 -0.002 0.000 0.246 240 V C 2.560 178.546 176.094 -0.179 0.000 1.047 240 V CA 1.789 63.927 62.300 -0.271 0.000 1.035 240 V CB -0.676 30.993 31.823 -0.256 0.000 0.658 240 V HN 0.382 nan 8.190 nan 0.000 0.452 241 V N -0.123 119.628 119.914 -0.271 0.000 2.261 241 V HA -0.304 3.815 4.120 -0.002 0.000 0.246 241 V C 2.453 178.501 176.094 -0.077 0.000 1.047 241 V CA 2.243 64.412 62.300 -0.217 0.000 1.015 241 V CB -0.657 30.865 31.823 -0.501 0.000 0.642 241 V HN 0.528 nan 8.190 nan 0.000 0.446 242 K N 0.143 120.459 120.400 -0.140 0.000 2.032 242 K HA -0.148 4.171 4.320 -0.002 0.000 0.209 242 K C 2.276 178.867 176.600 -0.015 0.000 1.048 242 K CA 1.854 58.112 56.287 -0.048 0.000 0.927 242 K CB -0.379 32.117 32.500 -0.007 0.000 0.712 242 K HN 0.391 nan 8.250 nan 0.000 0.441 243 S N 0.881 116.494 115.700 -0.145 0.000 2.447 243 S HA -0.046 4.423 4.470 -0.002 0.000 0.233 243 S C 1.811 176.434 174.600 0.037 0.000 1.006 243 S CA 0.717 58.887 58.200 -0.050 0.000 0.957 243 S CB -0.149 62.967 63.200 -0.140 0.000 0.773 243 S HN 0.173 nan 8.310 nan 0.000 0.507 244 I N 1.893 122.510 120.570 0.078 0.000 2.233 244 I HA -0.070 4.098 4.170 -0.002 0.000 0.243 244 I C 2.477 178.681 176.117 0.146 0.000 1.093 244 I CA 1.177 62.564 61.300 0.145 0.000 1.380 244 I CB -1.041 37.130 38.000 0.284 0.000 1.067 244 I HN 0.288 nan 8.210 nan 0.000 0.413 245 R N 0.518 121.125 120.500 0.179 0.000 2.070 245 R HA -0.057 4.281 4.340 -0.002 0.000 0.232 245 R C 0.884 177.244 176.300 0.101 0.000 1.138 245 R CA 1.326 57.515 56.100 0.148 0.000 0.936 245 R CB -0.340 30.040 30.300 0.133 0.000 0.839 245 R HN 0.259 nan 8.270 nan 0.000 0.429 246 S N -1.219 114.540 115.700 0.099 0.000 2.616 246 S HA 0.249 4.718 4.470 -0.002 0.000 0.276 246 S C 0.692 175.368 174.600 0.125 0.000 1.159 246 S CA -0.698 57.560 58.200 0.095 0.000 1.000 246 S CB 0.911 64.160 63.200 0.081 0.000 1.117 246 S HN 0.174 nan 8.310 nan 0.000 0.464 247 I N 4.534 125.177 120.570 0.121 0.000 2.099 247 I HA -0.060 4.109 4.170 -0.002 0.000 0.239 247 I C -0.873 175.349 176.117 0.175 0.000 1.066 247 I CA 1.084 62.481 61.300 0.161 0.000 1.324 247 I CB -1.223 36.854 38.000 0.129 0.000 1.037 247 I HN 0.478 nan 8.210 nan 0.000 0.401 248 P HA -0.190 nan 4.420 nan 0.000 0.217 248 P C 1.404 178.773 177.300 0.116 0.000 1.148 248 P CA 1.895 65.057 63.100 0.103 0.000 0.828 248 P CB -0.044 31.697 31.700 0.068 0.000 0.783 249 A N -1.584 121.310 122.820 0.123 0.000 1.930 249 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 249 A C 2.268 179.960 177.584 0.180 0.000 1.175 249 A CA 1.321 53.432 52.037 0.123 0.000 0.627 249 A CB -1.768 17.285 19.000 0.088 0.000 0.815 249 A HN 0.179 nan 8.150 nan 0.000 0.443 250 Y N -0.104 120.247 120.300 0.085 0.000 2.220 250 Y HA -0.069 4.480 4.550 -0.002 0.000 0.291 250 Y C 1.831 177.798 175.900 0.111 0.000 1.129 250 Y CA 1.280 59.435 58.100 0.091 0.000 1.161 250 Y CB -0.336 38.164 38.460 0.066 0.000 0.997 250 Y HN 0.166 nan 8.280 nan 0.000 0.522 251 L N 0.573 121.734 121.223 -0.103 0.000 2.083 251 L HA -0.102 4.237 4.340 -0.002 0.000 0.209 251 L C 2.687 179.523 176.870 -0.056 0.000 1.083 251 L CA 1.869 56.611 54.840 -0.162 0.000 0.752 251 L CB -1.751 40.320 42.059 0.020 0.000 0.899 251 L HN 0.376 nan 8.230 nan 0.000 0.433 252 A N -1.096 121.768 122.820 0.073 0.000 1.908 252 A HA -0.262 4.057 4.320 -0.002 0.000 0.218 252 A C 2.349 180.016 177.584 0.138 0.000 1.181 252 A CA 1.838 54.005 52.037 0.216 0.000 0.627 252 A CB -0.567 18.609 19.000 0.293 0.000 0.818 252 A HN 0.493 nan 8.150 nan 0.000 0.445 253 E N -0.713 119.543 120.200 0.093 0.000 2.077 253 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 253 E C 2.186 178.791 176.600 0.009 0.000 0.989 253 E CA 1.744 58.184 56.400 0.066 0.000 0.800 253 E CB -0.166 29.666 29.700 0.222 0.000 0.746 253 E HN 0.744 nan 8.360 nan 0.000 0.452 254 T N -0.418 114.082 114.554 -0.089 0.000 2.821 254 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 254 T C 1.904 176.592 174.700 -0.019 0.000 1.046 254 T CA 0.758 62.813 62.100 -0.075 0.000 1.139 254 T CB -0.172 68.535 68.868 -0.268 0.000 0.871 254 T HN 0.066 nan 8.240 nan 0.000 0.454 255 L N 0.027 121.246 121.223 -0.006 0.000 2.093 255 L HA 0.135 4.474 4.340 -0.002 0.000 0.208 255 L C 2.279 179.179 176.870 0.050 0.000 1.085 255 L CA 1.500 56.370 54.840 0.050 0.000 0.755 255 L CB -1.238 40.892 42.059 0.119 0.000 0.904 255 L HN 0.492 nan 8.230 nan 0.000 0.435 256 Y N -1.950 118.203 120.300 -0.246 0.000 2.263 256 Y HA -0.244 4.304 4.550 -0.003 0.000 0.292 256 Y C 2.104 177.685 175.900 -0.533 0.000 1.130 256 Y CA 1.495 59.230 58.100 -0.609 0.000 1.179 256 Y CB -0.245 37.240 38.460 -1.626 0.000 0.998 256 Y HN 0.194 nan 8.280 nan 0.000 0.532 257 Y N -0.482 119.697 120.300 -0.203 0.000 2.395 257 Y HA 0.095 4.646 4.550 0.001 0.000 0.293 257 Y C 2.511 178.304 175.900 -0.179 0.000 1.123 257 Y CA 0.649 58.622 58.100 -0.211 0.000 1.227 257 Y CB -0.869 37.557 38.460 -0.057 0.000 1.012 257 Y HN 0.214 nan 8.280 nan 0.000 0.552 258 A N -0.759 122.050 122.820 -0.019 0.000 2.067 258 A HA -0.126 4.192 4.320 -0.002 0.000 0.219 258 A C 1.985 179.538 177.584 -0.052 0.000 1.158 258 A CA 1.701 53.730 52.037 -0.014 0.000 0.661 258 A CB -0.437 18.563 19.000 -0.001 0.000 0.801 258 A HN 0.470 nan 8.150 nan 0.000 0.452 259 M N -1.060 118.460 119.600 -0.134 0.000 2.669 259 M HA 0.121 4.600 4.480 -0.002 0.000 0.248 259 M C 0.653 176.831 176.300 -0.205 0.000 1.382 259 M CA 0.078 55.295 55.300 -0.138 0.000 1.158 259 M CB 0.195 32.727 32.600 -0.113 0.000 1.371 259 M HN 0.330 nan 8.290 nan 0.000 0.540 260 K N 1.932 122.094 120.400 -0.397 0.000 2.527 260 K HA 0.370 4.689 4.320 -0.002 0.000 0.278 260 K C 0.407 176.907 176.600 -0.166 0.000 0.981 260 K CA 0.739 56.786 56.287 -0.401 0.000 1.009 260 K CB 0.113 32.176 32.500 -0.730 0.000 0.895 260 K HN 0.275 nan 8.250 nan 0.000 0.493 261 G N 1.363 110.102 108.800 -0.102 0.000 2.627 261 G HA2 0.048 4.007 3.960 -0.002 0.000 0.214 261 G HA3 0.048 4.007 3.960 -0.002 0.000 0.214 261 G C -0.565 174.315 174.900 -0.034 0.000 1.331 261 G CA -0.521 44.552 45.100 -0.044 0.000 0.891 261 G HN 1.103 nan 8.290 nan 0.000 0.539 262 A N -0.119 122.690 122.820 -0.018 0.000 2.401 262 A HA 0.879 5.198 4.320 -0.002 0.000 0.259 262 A C 1.720 179.299 177.584 -0.009 0.000 1.103 262 A CA 1.832 53.863 52.037 -0.011 0.000 0.789 262 A CB 0.115 19.112 19.000 -0.006 0.000 1.035 262 A HN 2.921 nan 8.150 nan 0.000 0.491 263 G N 1.185 109.983 108.800 -0.004 0.000 2.752 263 G HA2 0.094 4.053 3.960 -0.002 0.000 0.234 263 G HA3 0.094 4.053 3.960 -0.002 0.000 0.234 263 G C -0.113 174.790 174.900 0.004 0.000 1.367 263 G CA -0.005 45.098 45.100 0.005 0.000 0.879 263 G HN 1.596 nan 8.290 nan 0.000 0.563 264 T N -0.184 114.383 114.554 0.021 0.000 2.903 264 T HA 0.519 4.868 4.350 -0.002 0.000 0.299 264 T C -0.996 173.733 174.700 0.048 0.000 1.093 264 T CA 0.020 62.139 62.100 0.032 0.000 1.002 264 T CB 1.998 70.907 68.868 0.070 0.000 1.127 264 T HN 0.785 nan 8.240 nan 0.000 0.488 265 D N 1.171 121.602 120.400 0.051 0.000 2.557 265 D HA 0.172 4.811 4.640 -0.002 0.000 0.236 265 D C 0.693 177.057 176.300 0.108 0.000 1.154 265 D CA -0.460 53.584 54.000 0.073 0.000 0.985 265 D CB 0.086 40.922 40.800 0.059 0.000 1.010 265 D HN 0.371 nan 8.370 nan 0.000 0.516 266 D N 0.715 121.197 120.400 0.137 0.000 2.221 266 D HA -0.236 4.403 4.640 -0.002 0.000 0.204 266 D C 1.341 177.768 176.300 0.212 0.000 0.982 266 D CA 0.926 55.046 54.000 0.200 0.000 0.857 266 D CB 0.130 41.041 40.800 0.186 0.000 0.934 266 D HN 0.584 nan 8.370 nan 0.000 0.475 267 H N 1.056 120.177 119.070 0.085 0.000 2.321 267 H HA -0.076 4.479 4.556 -0.001 0.000 0.300 267 H C 1.824 177.207 175.328 0.091 0.000 1.087 267 H CA 2.222 58.322 56.048 0.087 0.000 1.319 267 H CB -0.179 29.626 29.762 0.072 0.000 1.379 267 H HN -0.074 nan 8.280 nan 0.000 0.501 268 T N 1.166 115.714 114.554 -0.009 0.000 2.777 268 T HA -0.113 4.236 4.350 -0.002 0.000 0.266 268 T C 2.059 176.749 174.700 -0.017 0.000 1.040 268 T CA 1.053 63.113 62.100 -0.066 0.000 1.141 268 T CB -0.476 68.381 68.868 -0.017 0.000 0.868 268 T HN 0.190 nan 8.240 nan 0.000 0.444 269 L N 1.157 122.398 121.223 0.029 0.000 1.990 269 L HA -0.072 4.267 4.340 -0.002 0.000 0.213 269 L C 2.128 179.022 176.870 0.040 0.000 1.072 269 L CA 1.687 56.544 54.840 0.029 0.000 0.755 269 L CB -0.777 41.313 42.059 0.051 0.000 0.889 269 L HN 0.204 nan 8.230 nan 0.000 0.432 270 I N -0.785 119.842 120.570 0.095 0.000 2.226 270 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 270 I C 2.738 178.920 176.117 0.108 0.000 1.100 270 I CA 1.560 62.930 61.300 0.117 0.000 1.374 270 I CB -0.453 37.660 38.000 0.189 0.000 1.057 270 I HN 0.274 nan 8.210 nan 0.000 0.413 271 R N 0.581 121.130 120.500 0.082 0.000 2.080 271 R HA -0.160 4.179 4.340 -0.002 0.000 0.236 271 R C 2.257 178.636 176.300 0.132 0.000 1.137 271 R CA 1.928 58.108 56.100 0.133 0.000 0.943 271 R CB -0.276 29.985 30.300 -0.064 0.000 0.846 271 R HN 0.171 nan 8.270 nan 0.000 0.431 272 V N 1.192 121.137 119.914 0.051 0.000 2.270 272 V HA -0.281 3.838 4.120 -0.002 0.000 0.245 272 V C 2.570 178.686 176.094 0.036 0.000 1.043 272 V CA 1.739 64.065 62.300 0.043 0.000 1.014 272 V CB -0.419 31.410 31.823 0.010 0.000 0.645 272 V HN 0.358 nan 8.190 nan 0.000 0.447 273 M N -0.185 119.423 119.600 0.013 0.000 2.082 273 M HA -0.172 4.307 4.480 -0.002 0.000 0.258 273 M C 2.246 178.538 176.300 -0.013 0.000 1.069 273 M CA 1.831 57.125 55.300 -0.010 0.000 1.102 273 M CB -1.247 31.332 32.600 -0.035 0.000 1.336 273 M HN 0.302 nan 8.290 nan 0.000 0.404 274 V N 0.420 120.321 119.914 -0.021 0.000 2.379 274 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 274 V C 2.630 178.653 176.094 -0.118 0.000 1.044 274 V CA 1.950 64.188 62.300 -0.104 0.000 1.036 274 V CB -1.105 30.596 31.823 -0.204 0.000 0.664 274 V HN 0.603 nan 8.190 nan 0.000 0.453 275 S N 0.793 116.494 115.700 0.001 0.000 2.406 275 S HA -0.129 4.340 4.470 -0.002 0.000 0.228 275 S C 1.826 176.462 174.600 0.059 0.000 1.020 275 S CA 0.703 58.950 58.200 0.079 0.000 0.965 275 S CB -0.261 63.117 63.200 0.296 0.000 0.798 275 S HN 0.519 nan 8.310 nan 0.000 0.488 276 R N 1.765 122.296 120.500 0.052 0.000 2.334 276 R HA 0.295 4.634 4.340 -0.002 0.000 0.216 276 R C 2.129 178.451 176.300 0.037 0.000 0.905 276 R CA 0.742 56.873 56.100 0.052 0.000 1.064 276 R CB -1.149 29.188 30.300 0.062 0.000 1.046 276 R HN 0.709 nan 8.270 nan 0.000 0.508 277 S N 1.321 117.029 115.700 0.013 0.000 2.402 277 S HA -0.152 4.317 4.470 -0.002 0.000 0.233 277 S C 1.056 175.668 174.600 0.019 0.000 1.030 277 S CA 1.102 59.308 58.200 0.009 0.000 1.003 277 S CB -0.115 63.074 63.200 -0.018 0.000 0.813 277 S HN 0.424 nan 8.310 nan 0.000 0.477 278 E N -0.013 120.196 120.200 0.015 0.000 2.585 278 E HA 0.447 4.796 4.350 -0.002 0.000 0.206 278 E C 0.330 176.950 176.600 0.033 0.000 1.007 278 E CA -0.052 56.359 56.400 0.018 0.000 1.028 278 E CB 0.227 29.927 29.700 0.001 0.000 1.087 278 E HN 0.560 nan 8.360 nan 0.000 0.455 279 I N 0.258 120.857 120.570 0.049 0.000 3.620 279 I HA 0.003 4.172 4.170 -0.002 0.000 0.255 279 I C 0.176 176.340 176.117 0.078 0.000 1.124 279 I CA 0.166 61.502 61.300 0.060 0.000 1.526 279 I CB 0.709 38.746 38.000 0.063 0.000 1.681 279 I HN -0.057 nan 8.210 nan 0.000 0.420 280 D N 0.152 120.603 120.400 0.085 0.000 2.740 280 D HA 0.110 4.749 4.640 -0.002 0.000 0.305 280 D C 1.216 177.575 176.300 0.098 0.000 1.583 280 D CA -0.194 53.867 54.000 0.101 0.000 0.790 280 D CB -0.489 40.363 40.800 0.087 0.000 1.187 280 D HN 0.097 nan 8.370 nan 0.000 0.447 281 L N -0.201 121.082 121.223 0.099 0.000 2.131 281 L HA -0.075 4.264 4.340 -0.002 0.000 0.210 281 L C 1.693 178.630 176.870 0.111 0.000 1.092 281 L CA 1.241 56.130 54.840 0.083 0.000 0.759 281 L CB -0.267 41.831 42.059 0.066 0.000 0.903 281 L HN 0.123 nan 8.230 nan 0.000 0.435 282 F N 1.459 121.424 119.950 0.026 0.000 2.069 282 F HA -0.263 4.254 4.527 -0.017 0.000 0.298 282 F C 2.401 178.224 175.800 0.040 0.000 1.113 282 F CA 1.933 59.949 58.000 0.027 0.000 1.214 282 F CB -0.554 38.460 39.000 0.022 0.000 0.978 282 F HN 0.199 nan 8.300 nan 0.000 0.474 283 N N 0.929 119.585 118.700 -0.072 0.000 2.104 283 N HA -0.225 4.514 4.740 -0.002 0.000 0.190 283 N C 2.119 177.568 175.510 -0.102 0.000 1.024 283 N CA 2.048 55.018 53.050 -0.132 0.000 0.853 283 N CB -0.449 38.050 38.487 0.020 0.000 1.008 283 N HN 0.381 nan 8.380 nan 0.000 0.424 284 I N 1.223 121.781 120.570 -0.021 0.000 2.286 284 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 284 I C 2.491 178.627 176.117 0.032 0.000 1.115 284 I CA 0.952 62.274 61.300 0.037 0.000 1.392 284 I CB -0.197 37.839 38.000 0.059 0.000 1.065 284 I HN 0.046 nan 8.210 nan 0.000 0.418 285 R N 0.703 121.167 120.500 -0.059 0.000 2.105 285 R HA -0.179 4.160 4.340 -0.002 0.000 0.239 285 R C 2.264 178.533 176.300 -0.052 0.000 1.135 285 R CA 1.305 57.363 56.100 -0.070 0.000 0.967 285 R CB -0.109 30.133 30.300 -0.098 0.000 0.861 285 R HN 0.103 nan 8.270 nan 0.000 0.442 286 K N 0.390 120.676 120.400 -0.190 0.000 2.057 286 K HA -0.080 4.239 4.320 -0.002 0.000 0.206 286 K C 1.946 178.516 176.600 -0.049 0.000 1.050 286 K CA 1.255 57.432 56.287 -0.183 0.000 0.935 286 K CB -0.096 32.196 32.500 -0.347 0.000 0.715 286 K HN 0.081 nan 8.250 nan 0.000 0.439 287 E N -0.342 119.852 120.200 -0.011 0.000 2.072 287 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 287 E C 1.926 178.575 176.600 0.082 0.000 0.985 287 E CA 0.622 57.035 56.400 0.021 0.000 0.801 287 E CB -0.343 29.385 29.700 0.046 0.000 0.750 287 E HN 0.210 nan 8.360 nan 0.000 0.452 288 F N 2.215 122.198 119.950 0.055 0.000 2.091 288 F HA -0.263 4.261 4.527 -0.006 0.000 0.299 288 F C 2.588 178.491 175.800 0.172 0.000 1.103 288 F CA 1.896 60.027 58.000 0.218 0.000 1.228 288 F CB -0.119 38.972 39.000 0.152 0.000 0.984 288 F HN -0.075 nan 8.300 nan 0.000 0.477 289 R N 0.982 121.712 120.500 0.384 0.000 2.073 289 R HA -0.164 4.175 4.340 -0.002 0.000 0.234 289 R C 2.326 178.650 176.300 0.039 0.000 1.134 289 R CA 2.077 58.308 56.100 0.219 0.000 0.952 289 R CB -0.721 29.651 30.300 0.120 0.000 0.850 289 R HN 0.368 nan 8.270 nan 0.000 0.433 290 K N -0.209 120.174 120.400 -0.028 0.000 1.973 290 K HA -0.137 4.182 4.320 -0.002 0.000 0.212 290 K C 1.652 178.115 176.600 -0.229 0.000 1.047 290 K CA 2.251 58.475 56.287 -0.105 0.000 0.937 290 K CB -0.226 32.216 32.500 -0.096 0.000 0.721 290 K HN 0.373 nan 8.250 nan 0.000 0.440 291 N N -0.917 117.532 118.700 -0.419 0.000 2.270 291 N HA -0.072 4.667 4.740 -0.002 0.000 0.181 291 N C 0.922 175.745 175.510 -1.146 0.000 1.016 291 N CA 0.947 53.488 53.050 -0.849 0.000 0.870 291 N CB 0.073 37.828 38.487 -1.221 0.000 0.979 291 N HN 0.119 nan 8.380 nan 0.000 0.431 292 F N -0.207 119.500 119.950 -0.405 0.000 2.653 292 F HA 0.513 5.037 4.527 -0.005 0.000 0.304 292 F C 1.096 176.779 175.800 -0.196 0.000 1.092 292 F CA -0.421 57.296 58.000 -0.471 0.000 1.279 292 F CB 0.084 38.535 39.000 -0.917 0.000 1.044 292 F HN -0.122 nan 8.300 nan 0.000 0.564 293 A N 0.199 122.993 122.820 -0.044 0.000 2.816 293 A HA -0.240 4.079 4.320 -0.002 0.000 0.270 293 A C 0.649 178.296 177.584 0.105 0.000 1.413 293 A CA 1.547 53.596 52.037 0.020 0.000 0.866 293 A CB -2.132 16.868 19.000 -0.001 0.000 1.032 293 A HN 0.369 nan 8.150 nan 0.000 0.642 294 T N -0.444 114.234 114.554 0.207 0.000 2.916 294 T HA 0.613 4.962 4.350 -0.002 0.000 0.305 294 T C 0.113 175.048 174.700 0.392 0.000 1.119 294 T CA 0.431 62.696 62.100 0.274 0.000 1.008 294 T CB 1.358 70.401 68.868 0.292 0.000 1.129 294 T HN 1.509 nan 8.240 nan 0.000 0.480 295 S N 3.086 118.934 115.700 0.247 0.000 2.617 295 S HA 0.333 4.802 4.470 -0.002 0.000 0.269 295 S C 1.382 175.963 174.600 -0.032 0.000 1.292 295 S CA -0.736 57.555 58.200 0.152 0.000 1.010 295 S CB 0.805 64.053 63.200 0.082 0.000 0.944 295 S HN 0.599 nan 8.310 nan 0.000 0.536 296 L N 1.272 122.257 121.223 -0.396 0.000 2.046 296 L HA -0.022 4.317 4.340 -0.002 0.000 0.208 296 L C 2.135 178.798 176.870 -0.345 0.000 1.077 296 L CA 1.887 56.207 54.840 -0.867 0.000 0.747 296 L CB -1.503 40.115 42.059 -0.735 0.000 0.896 296 L HN 0.901 nan 8.230 nan 0.000 0.432 297 Y N 0.256 120.408 120.300 -0.247 0.000 2.069 297 Y HA -0.336 4.227 4.550 0.021 0.000 0.278 297 Y C 2.637 178.478 175.900 -0.098 0.000 1.175 297 Y CA 2.261 60.278 58.100 -0.139 0.000 1.134 297 Y CB -0.633 37.776 38.460 -0.087 0.000 0.965 297 Y HN 0.323 nan 8.280 nan 0.000 0.498 298 S N -0.040 115.788 115.700 0.214 0.000 2.447 298 S HA -0.167 4.301 4.470 -0.002 0.000 0.233 298 S C 2.046 176.666 174.600 0.033 0.000 1.006 298 S CA 1.275 59.557 58.200 0.138 0.000 0.957 298 S CB -0.295 62.996 63.200 0.151 0.000 0.773 298 S HN 0.489 nan 8.310 nan 0.000 0.507 299 M N 0.911 120.513 119.600 0.005 0.000 2.098 299 M HA 0.017 4.496 4.480 -0.002 0.000 0.262 299 M C 1.983 178.236 176.300 -0.079 0.000 1.072 299 M CA 1.435 56.737 55.300 0.004 0.000 1.133 299 M CB -0.433 32.228 32.600 0.101 0.000 1.344 299 M HN 0.287 nan 8.290 nan 0.000 0.414 300 I N -0.161 120.312 120.570 -0.163 0.000 2.208 300 I HA -0.354 3.815 4.170 -0.002 0.000 0.245 300 I C 2.448 178.451 176.117 -0.190 0.000 1.097 300 I CA 1.347 62.523 61.300 -0.206 0.000 1.363 300 I CB -0.575 37.245 38.000 -0.301 0.000 1.051 300 I HN 0.327 nan 8.210 nan 0.000 0.413 301 K N 0.964 121.241 120.400 -0.206 0.000 2.103 301 K HA -0.183 4.136 4.320 -0.002 0.000 0.207 301 K C 2.045 178.599 176.600 -0.076 0.000 1.048 301 K CA 1.668 57.862 56.287 -0.155 0.000 0.930 301 K CB -0.303 32.116 32.500 -0.135 0.000 0.716 301 K HN 0.449 nan 8.250 nan 0.000 0.444 302 G N -0.258 108.512 108.800 -0.049 0.000 2.464 302 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.217 302 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.217 302 G C 0.763 175.649 174.900 -0.025 0.000 1.138 302 G CA 0.657 45.744 45.100 -0.022 0.000 0.793 302 G HN 0.274 nan 8.290 nan 0.000 0.539 303 D N -0.878 119.499 120.400 -0.038 0.000 2.423 303 D HA 0.141 4.779 4.640 -0.002 0.000 0.212 303 D C 1.625 177.928 176.300 0.006 0.000 1.060 303 D CA 0.670 54.658 54.000 -0.019 0.000 0.872 303 D CB 0.624 41.408 40.800 -0.026 0.000 1.012 303 D HN 0.372 nan 8.370 nan 0.000 0.503 304 T N -1.997 112.544 114.554 -0.021 0.000 2.937 304 T HA 0.737 5.086 4.350 -0.002 0.000 0.283 304 T C 0.068 174.773 174.700 0.008 0.000 1.012 304 T CA -0.603 61.508 62.100 0.017 0.000 0.997 304 T CB 1.980 70.769 68.868 -0.130 0.000 1.136 304 T HN -0.011 nan 8.240 nan 0.000 0.551 305 S N -1.270 114.461 115.700 0.052 0.000 2.615 305 S HA 0.762 5.231 4.470 -0.002 0.000 0.269 305 S C 0.592 175.207 174.600 0.025 0.000 1.161 305 S CA -0.093 58.119 58.200 0.019 0.000 0.817 305 S CB 0.851 64.064 63.200 0.020 0.000 1.131 305 S HN 2.399 nan 8.310 nan 0.000 0.467 306 G N 1.640 110.426 108.800 -0.022 0.000 2.574 306 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.282 306 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.282 306 G C 0.133 174.960 174.900 -0.121 0.000 1.257 306 G CA 0.739 45.801 45.100 -0.063 0.000 0.956 306 G HN 0.865 nan 8.290 nan 0.000 0.560 307 D N -0.818 119.434 120.400 -0.247 0.000 2.269 307 D HA -0.024 4.615 4.640 -0.002 0.000 0.208 307 D C 1.820 177.920 176.300 -0.333 0.000 0.963 307 D CA 1.672 55.365 54.000 -0.512 0.000 0.864 307 D CB -0.052 40.071 40.800 -1.129 0.000 0.936 307 D HN 0.415 nan 8.370 nan 0.000 0.505 308 Y N 2.172 122.365 120.300 -0.180 0.000 2.153 308 Y HA -0.125 4.425 4.550 0.001 0.000 0.289 308 Y C 2.262 178.158 175.900 -0.007 0.000 1.127 308 Y CA 1.408 59.548 58.100 0.067 0.000 1.131 308 Y CB -0.211 38.295 38.460 0.078 0.000 0.995 308 Y HN -0.231 nan 8.280 nan 0.000 0.505 309 K N 0.510 120.839 120.400 -0.119 0.000 2.032 309 K HA -0.230 4.089 4.320 -0.002 0.000 0.209 309 K C 2.170 178.653 176.600 -0.195 0.000 1.048 309 K CA 1.976 58.130 56.287 -0.222 0.000 0.927 309 K CB -0.179 32.236 32.500 -0.140 0.000 0.712 309 K HN 0.271 nan 8.250 nan 0.000 0.441 310 K N 0.015 120.330 120.400 -0.141 0.000 2.020 310 K HA -0.169 4.149 4.320 -0.002 0.000 0.212 310 K C 2.189 178.739 176.600 -0.084 0.000 1.050 310 K CA 1.554 57.772 56.287 -0.114 0.000 0.929 310 K CB -0.258 32.175 32.500 -0.113 0.000 0.714 310 K HN 0.268 nan 8.250 nan 0.000 0.443 311 A N 1.191 123.986 122.820 -0.041 0.000 1.908 311 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 311 A C 2.118 179.678 177.584 -0.040 0.000 1.181 311 A CA 1.359 53.416 52.037 0.034 0.000 0.627 311 A CB -0.620 18.512 19.000 0.220 0.000 0.818 311 A HN 0.183 nan 8.150 nan 0.000 0.445 312 L N -0.732 120.411 121.223 -0.133 0.000 2.093 312 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 312 L C 2.501 179.261 176.870 -0.182 0.000 1.085 312 L CA 0.829 55.553 54.840 -0.193 0.000 0.755 312 L CB -0.456 41.400 42.059 -0.339 0.000 0.904 312 L HN 0.367 nan 8.230 nan 0.000 0.435 313 L N -0.620 120.472 121.223 -0.217 0.000 2.093 313 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 313 L C 2.467 179.310 176.870 -0.045 0.000 1.085 313 L CA 1.110 55.804 54.840 -0.244 0.000 0.755 313 L CB -0.401 41.430 42.059 -0.381 0.000 0.904 313 L HN 0.291 nan 8.230 nan 0.000 0.435 314 L N -1.095 120.114 121.223 -0.024 0.000 2.093 314 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 314 L C 2.545 179.426 176.870 0.018 0.000 1.085 314 L CA 0.505 55.356 54.840 0.019 0.000 0.755 314 L CB -0.401 41.667 42.059 0.015 0.000 0.904 314 L HN 0.219 nan 8.230 nan 0.000 0.435 315 L N -0.265 120.954 121.223 -0.007 0.000 1.990 315 L HA -0.309 4.029 4.340 -0.002 0.000 0.213 315 L C 2.777 179.650 176.870 0.005 0.000 1.072 315 L CA 1.735 56.568 54.840 -0.010 0.000 0.755 315 L CB -1.181 40.855 42.059 -0.037 0.000 0.889 315 L HN 0.402 nan 8.230 nan 0.000 0.432 316 C N -0.439 118.857 119.300 -0.006 0.000 2.413 316 C HA -0.016 4.443 4.460 -0.002 0.000 0.276 316 C C 2.318 177.364 174.990 0.092 0.000 1.236 316 C CA 1.220 60.254 59.018 0.026 0.000 1.735 316 C CB -1.153 26.588 27.740 0.001 0.000 2.031 316 C HN 0.841 nan 8.230 nan 0.000 0.474 317 G N -0.189 108.677 108.800 0.111 0.000 2.184 317 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.264 317 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.264 317 G C -0.017 174.953 174.900 0.117 0.000 0.975 317 G CA 0.671 45.835 45.100 0.108 0.000 0.642 317 G HN 0.723 nan 8.290 nan 0.000 0.536 318 E N -0.698 119.596 120.200 0.156 0.000 2.584 318 E HA 0.170 4.519 4.350 -0.002 0.000 0.295 318 E C -1.839 174.700 176.600 -0.102 0.000 1.109 318 E CA -0.830 55.577 56.400 0.012 0.000 0.900 318 E CB 1.149 30.873 29.700 0.040 0.000 1.195 318 E HN 0.087 nan 8.360 nan 0.000 0.433 319 D N 1.122 121.250 120.400 -0.453 0.000 2.344 319 D HA 0.196 4.834 4.640 -0.002 0.000 0.244 319 D C -0.720 175.495 176.300 -0.142 0.000 1.134 319 D CA 0.444 54.174 54.000 -0.451 0.000 0.930 319 D CB 0.838 41.238 40.800 -0.667 0.000 1.175 319 D HN 0.254 nan 8.370 nan 0.000 0.437 320 D N 0.000 120.366 120.400 -0.057 0.000 6.856 320 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 320 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 320 D CB 0.000 40.813 40.800 0.022 0.000 0.688 320 D HN 0.000 nan 8.370 nan 0.000 0.683