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 2irx_1_A DATA FIRST_RESID 10 DATA SEQUENCE QRVTLTNADK VLYPATGTTK SDIFDYYAGV AEVMLGHIAG RPATRKRWPN DATA SEQUENCE GVDQPAFFEK QLALSAPPWL SRATVAHRSG TTTYPIIDSA TGLAWIAQQA DATA SEQUENCE ALEVHVPQWR FVAEPGSGEL NPGPATRLVF DLDPGEGVMM AQLAEVARAV DATA SEQUENCE RDLLADIGLV TFPVTSGSKG LHLYTPLDEP VSSRGATVLA KRVAQRLEQA DATA SEQUENCE MPALVTSTMT KSLRAGKVFV DWSQNSGSKT TIAPYSLRGR THPTVAAPRT DATA SEQUENCE WAELDDPALR QLSYDEVLTR IARDGDLLER LDA 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.528 176.000 -0.787 0.000 1.003 10 Q CA 0.000 55.072 55.803 -1.218 0.000 1.022 10 Q CB 0.000 28.193 28.738 -0.908 0.000 1.108 11 R N 1.943 122.124 120.500 -0.531 0.000 2.564 11 R HA 0.760 5.103 4.340 0.006 0.000 0.284 11 R C -1.722 174.670 176.300 0.153 0.000 1.031 11 R CA -0.536 55.498 56.100 -0.110 0.000 0.904 11 R CB 1.860 32.148 30.300 -0.020 0.000 1.199 11 R HN 0.237 nan 8.270 nan 0.000 0.443 12 V N 2.645 122.617 119.914 0.096 0.000 2.588 12 V HA 0.432 4.555 4.120 0.006 0.000 0.304 12 V C -0.382 175.736 176.094 0.040 0.000 1.042 12 V CA -0.686 61.713 62.300 0.164 0.000 0.877 12 V CB 2.276 34.205 31.823 0.177 0.000 0.996 12 V HN 0.775 nan 8.190 nan 0.000 0.425 13 T N 5.456 120.039 114.554 0.049 0.000 2.758 13 T HA 0.456 4.810 4.350 0.006 0.000 0.285 13 T C -0.439 174.238 174.700 -0.039 0.000 0.981 13 T CA -0.248 61.849 62.100 -0.006 0.000 0.965 13 T CB 1.098 69.977 68.868 0.019 0.000 0.927 13 T HN 0.378 nan 8.240 nan 0.000 0.448 14 L N 5.713 126.873 121.223 -0.104 0.000 2.342 14 L HA 0.338 4.682 4.340 0.006 0.000 0.285 14 L C 0.871 177.709 176.870 -0.052 0.000 1.095 14 L CA 0.138 54.905 54.840 -0.122 0.000 0.843 14 L CB -0.153 41.769 42.059 -0.230 0.000 1.201 14 L HN 0.783 nan 8.230 nan 0.000 0.445 15 T N 0.617 115.154 114.554 -0.029 0.000 2.934 15 T HA 0.376 4.730 4.350 0.006 0.000 0.283 15 T C 0.556 175.256 174.700 -0.001 0.000 1.005 15 T CA -0.437 61.659 62.100 -0.008 0.000 1.041 15 T CB 0.617 69.486 68.868 0.001 0.000 1.042 15 T HN 0.652 nan 8.240 nan 0.000 0.505 16 N N -0.265 118.440 118.700 0.009 0.000 2.716 16 N HA -0.226 4.517 4.740 0.006 0.000 0.250 16 N C 1.130 176.654 175.510 0.023 0.000 1.033 16 N CA 0.339 53.399 53.050 0.016 0.000 0.727 16 N CB -0.983 37.514 38.487 0.016 0.000 0.950 16 N HN 0.841 nan 8.380 nan 0.000 0.541 17 A N 0.665 123.499 122.820 0.024 0.000 1.978 17 A HA -0.212 4.111 4.320 0.006 0.000 0.220 17 A C 1.834 179.448 177.584 0.051 0.000 1.170 17 A CA 1.926 53.988 52.037 0.040 0.000 0.636 17 A CB -0.162 18.863 19.000 0.043 0.000 0.810 17 A HN 0.623 nan 8.150 nan 0.000 0.448 18 D N -0.641 119.783 120.400 0.041 0.000 2.340 18 D HA 0.019 4.663 4.640 0.006 0.000 0.220 18 D C 0.667 176.989 176.300 0.038 0.000 1.039 18 D CA 0.090 54.114 54.000 0.040 0.000 0.866 18 D CB -0.455 40.365 40.800 0.033 0.000 0.913 18 D HN 0.402 nan 8.370 nan 0.000 0.523 19 K N 1.065 121.486 120.400 0.036 0.000 2.416 19 K HA 0.179 4.503 4.320 0.006 0.000 0.283 19 K C -0.571 176.053 176.600 0.039 0.000 1.037 19 K CA -0.445 55.862 56.287 0.033 0.000 0.995 19 K CB 0.872 33.389 32.500 0.029 0.000 0.938 19 K HN -0.183 nan 8.250 nan 0.000 0.475 20 V N 7.413 127.349 119.914 0.037 0.000 2.470 20 V HA -0.000 4.124 4.120 0.006 0.000 0.276 20 V C 1.192 177.303 176.094 0.028 0.000 1.040 20 V CA 0.099 62.427 62.300 0.047 0.000 1.008 20 V CB 0.823 32.672 31.823 0.044 0.000 0.990 20 V HN 0.836 nan 8.190 nan 0.000 0.477 21 L N 4.464 125.706 121.223 0.032 0.000 2.463 21 L HA 0.251 4.595 4.340 0.006 0.000 0.219 21 L C -0.136 176.572 176.870 -0.270 0.000 1.088 21 L CA 0.522 55.297 54.840 -0.108 0.000 0.849 21 L CB 0.140 42.117 42.059 -0.137 0.000 1.012 21 L HN 0.581 nan 8.230 nan 0.000 0.468 22 Y N -0.660 119.606 120.300 -0.057 0.000 2.646 22 Y HA 0.287 4.840 4.550 0.005 0.000 0.334 22 Y C -1.784 174.096 175.900 -0.033 0.000 1.004 22 Y CA -1.992 56.071 58.100 -0.061 0.000 1.301 22 Y CB 0.749 39.163 38.460 -0.077 0.000 1.093 22 Y HN -0.123 nan 8.280 nan 0.000 0.530 23 P HA -0.263 nan 4.420 nan 0.000 0.216 23 P C 1.528 178.865 177.300 0.062 0.000 1.150 23 P CA 2.040 65.176 63.100 0.061 0.000 0.843 23 P CB 0.360 32.085 31.700 0.041 0.000 0.787 24 A N -0.519 122.353 122.820 0.085 0.000 1.940 24 A HA -0.188 4.136 4.320 0.006 0.000 0.219 24 A C 2.062 179.636 177.584 -0.018 0.000 1.176 24 A CA 2.678 54.757 52.037 0.069 0.000 0.631 24 A CB -1.682 17.420 19.000 0.171 0.000 0.814 24 A HN 0.387 nan 8.150 nan 0.000 0.446 25 T N -5.972 108.557 114.554 -0.042 0.000 3.040 25 T HA 0.440 4.794 4.350 0.006 0.000 0.266 25 T C 1.314 175.993 174.700 -0.036 0.000 1.005 25 T CA 1.019 63.053 62.100 -0.110 0.000 0.906 25 T CB 0.337 69.068 68.868 -0.229 0.000 1.082 25 T HN 1.734 nan 8.240 nan 0.000 0.531 26 G N 1.777 110.588 108.800 0.018 0.000 2.155 26 G HA2 -0.271 3.693 3.960 0.006 0.000 0.257 26 G HA3 -0.271 3.693 3.960 0.006 0.000 0.257 26 G C 0.152 175.084 174.900 0.054 0.000 0.983 26 G CA 0.322 45.442 45.100 0.034 0.000 0.676 26 G HN 0.705 nan 8.290 nan 0.000 0.528 27 T N 1.903 116.501 114.554 0.074 0.000 2.853 27 T HA 0.469 4.823 4.350 0.006 0.000 0.298 27 T C 1.031 175.812 174.700 0.135 0.000 0.978 27 T CA 0.822 62.971 62.100 0.083 0.000 1.152 27 T CB 1.061 69.915 68.868 -0.022 0.000 0.914 27 T HN 0.858 nan 8.240 nan 0.000 0.539 28 T N 0.407 115.009 114.554 0.081 0.000 2.936 28 T HA 0.421 4.774 4.350 0.006 0.000 0.282 28 T C 1.358 176.105 174.700 0.078 0.000 1.003 28 T CA -1.129 61.018 62.100 0.077 0.000 1.005 28 T CB 1.520 70.426 68.868 0.064 0.000 1.097 28 T HN 0.475 nan 8.240 nan 0.000 0.532 29 K N 0.315 120.761 120.400 0.076 0.000 2.074 29 K HA -0.178 4.146 4.320 0.006 0.000 0.209 29 K C 2.389 179.067 176.600 0.130 0.000 1.048 29 K CA 1.965 58.305 56.287 0.090 0.000 0.926 29 K CB -0.601 31.938 32.500 0.065 0.000 0.713 29 K HN 0.735 nan 8.250 nan 0.000 0.444 30 S N 0.789 116.565 115.700 0.125 0.000 2.382 30 S HA -0.170 4.304 4.470 0.006 0.000 0.228 30 S C 1.492 176.185 174.600 0.154 0.000 1.027 30 S CA 1.475 59.788 58.200 0.188 0.000 0.991 30 S CB -0.374 62.917 63.200 0.152 0.000 0.823 30 S HN 0.298 nan 8.310 nan 0.000 0.469 31 D N 1.764 122.202 120.400 0.063 0.000 2.117 31 D HA 0.013 4.657 4.640 0.006 0.000 0.197 31 D C 1.900 178.113 176.300 -0.146 0.000 0.987 31 D CA 1.090 55.068 54.000 -0.035 0.000 0.829 31 D CB -0.417 40.344 40.800 -0.066 0.000 0.961 31 D HN 0.439 nan 8.370 nan 0.000 0.460 32 I N 0.468 120.988 120.570 -0.083 0.000 2.226 32 I HA -0.260 3.914 4.170 0.006 0.000 0.245 32 I C 2.192 178.396 176.117 0.145 0.000 1.100 32 I CA 0.652 61.922 61.300 -0.050 0.000 1.374 32 I CB -0.162 37.884 38.000 0.076 0.000 1.057 32 I HN -0.088 nan 8.210 nan 0.000 0.413 33 F N 1.920 121.915 119.950 0.076 0.000 2.095 33 F HA -0.291 4.238 4.527 0.003 0.000 0.298 33 F C 2.178 178.026 175.800 0.080 0.000 1.104 33 F CA 2.157 60.225 58.000 0.114 0.000 1.232 33 F CB -0.754 38.295 39.000 0.082 0.000 0.987 33 F HN 0.129 nan 8.300 nan 0.000 0.475 34 D N -0.910 119.318 120.400 -0.287 0.000 2.104 34 D HA -0.301 4.343 4.640 0.006 0.000 0.194 34 D C 2.241 178.411 176.300 -0.217 0.000 0.994 34 D CA 1.831 55.616 54.000 -0.359 0.000 0.830 34 D CB -0.749 39.965 40.800 -0.142 0.000 0.959 34 D HN 0.438 nan 8.370 nan 0.000 0.452 35 Y N -0.147 120.002 120.300 -0.252 0.000 2.097 35 Y HA -0.304 4.249 4.550 0.005 0.000 0.282 35 Y C 1.967 177.750 175.900 -0.194 0.000 1.152 35 Y CA 1.888 59.835 58.100 -0.255 0.000 1.136 35 Y CB -0.837 37.315 38.460 -0.514 0.000 0.975 35 Y HN 0.047 nan 8.280 nan 0.000 0.498 36 Y N -0.132 120.042 120.300 -0.212 0.000 2.274 36 Y HA -0.133 4.421 4.550 0.006 0.000 0.290 36 Y C 2.658 178.414 175.900 -0.240 0.000 1.145 36 Y CA 0.901 58.866 58.100 -0.225 0.000 1.203 36 Y CB -1.242 37.243 38.460 0.042 0.000 0.984 36 Y HN 0.279 nan 8.280 nan 0.000 0.533 37 A N -0.099 122.642 122.820 -0.132 0.000 1.902 37 A HA -0.125 4.199 4.320 0.006 0.000 0.217 37 A C 2.647 180.109 177.584 -0.205 0.000 1.181 37 A CA 1.820 53.737 52.037 -0.199 0.000 0.623 37 A CB -1.428 17.320 19.000 -0.420 0.000 0.818 37 A HN 0.448 nan 8.150 nan 0.000 0.443 38 G N -0.483 108.161 108.800 -0.262 0.000 2.422 38 G HA2 -0.072 3.891 3.960 0.006 0.000 0.218 38 G HA3 -0.072 3.891 3.960 0.006 0.000 0.218 38 G C 1.401 176.128 174.900 -0.288 0.000 1.146 38 G CA 1.666 46.622 45.100 -0.240 0.000 0.769 38 G HN 1.121 nan 8.290 nan 0.000 0.547 39 V N -2.218 117.444 119.914 -0.420 0.000 3.647 39 V HA 0.597 4.720 4.120 0.006 0.000 0.279 39 V C 2.534 178.447 176.094 -0.303 0.000 1.314 39 V CA 0.735 62.774 62.300 -0.434 0.000 1.125 39 V CB -0.098 31.373 31.823 -0.587 0.000 0.907 39 V HN 0.345 nan 8.190 nan 0.000 0.434 40 A N 1.187 123.893 122.820 -0.191 0.000 1.884 40 A HA -0.309 4.015 4.320 0.006 0.000 0.219 40 A C 2.235 179.734 177.584 -0.140 0.000 1.197 40 A CA 2.482 54.449 52.037 -0.117 0.000 0.637 40 A CB -0.719 18.240 19.000 -0.068 0.000 0.827 40 A HN 0.699 nan 8.150 nan 0.000 0.450 41 E N -0.274 119.835 120.200 -0.152 0.000 2.085 41 E HA -0.168 4.186 4.350 0.006 0.000 0.194 41 E C 1.944 178.436 176.600 -0.180 0.000 0.994 41 E CA 2.043 58.358 56.400 -0.141 0.000 0.801 41 E CB -0.188 29.440 29.700 -0.120 0.000 0.743 41 E HN 0.604 nan 8.360 nan 0.000 0.453 42 V N -1.431 118.322 119.914 -0.268 0.000 2.725 42 V HA -0.039 4.085 4.120 0.006 0.000 0.247 42 V C 2.253 178.173 176.094 -0.291 0.000 1.058 42 V CA 1.422 63.529 62.300 -0.322 0.000 1.080 42 V CB -0.227 31.300 31.823 -0.493 0.000 0.713 42 V HN 0.247 nan 8.190 nan 0.000 0.465 43 M N -0.251 119.163 119.600 -0.310 0.000 2.236 43 M HA 0.113 4.597 4.480 0.006 0.000 0.266 43 M C 2.029 178.325 176.300 -0.007 0.000 1.070 43 M CA 1.545 56.836 55.300 -0.016 0.000 1.137 43 M CB -0.080 32.533 32.600 0.021 0.000 1.378 43 M HN 0.353 nan 8.290 nan 0.000 0.426 44 L N -0.174 120.994 121.223 -0.090 0.000 2.083 44 L HA -0.130 4.213 4.340 0.006 0.000 0.209 44 L C 2.511 179.296 176.870 -0.141 0.000 1.083 44 L CA 1.296 56.088 54.840 -0.081 0.000 0.752 44 L CB -1.239 40.777 42.059 -0.071 0.000 0.899 44 L HN 0.490 nan 8.230 nan 0.000 0.433 45 G N -1.108 107.522 108.800 -0.283 0.000 2.462 45 G HA2 -0.251 3.713 3.960 0.006 0.000 0.220 45 G HA3 -0.251 3.713 3.960 0.006 0.000 0.220 45 G C 1.040 175.691 174.900 -0.416 0.000 1.121 45 G CA 0.709 45.572 45.100 -0.394 0.000 0.758 45 G HN 0.531 nan 8.290 nan 0.000 0.559 46 H N -0.556 118.489 119.070 -0.041 0.000 2.539 46 H HA 0.291 4.850 4.556 0.006 0.000 0.269 46 H C 2.070 177.357 175.328 -0.069 0.000 0.980 46 H CA 0.543 56.545 56.048 -0.076 0.000 1.152 46 H CB 0.276 29.976 29.762 -0.103 0.000 1.407 46 H HN 0.549 nan 8.280 nan 0.000 0.564 47 I N -3.236 117.341 120.570 0.013 0.000 4.327 47 I HA 0.488 4.662 4.170 0.006 0.000 0.331 47 I C 0.672 176.782 176.117 -0.012 0.000 1.348 47 I CA -0.578 60.720 61.300 -0.003 0.000 1.152 47 I CB 0.346 38.356 38.000 0.017 0.000 1.151 47 I HN -0.053 nan 8.210 nan 0.000 0.410 48 A N 1.976 124.783 122.820 -0.021 0.000 2.565 48 A HA 0.372 4.696 4.320 0.006 0.000 0.237 48 A C 1.613 179.212 177.584 0.026 0.000 1.053 48 A CA 0.991 53.028 52.037 -0.001 0.000 0.755 48 A CB -0.730 18.257 19.000 -0.022 0.000 0.980 48 A HN 1.266 nan 8.150 nan 0.000 0.506 49 G N 2.002 110.847 108.800 0.076 0.000 2.184 49 G HA2 -0.266 3.698 3.960 0.006 0.000 0.264 49 G HA3 -0.266 3.698 3.960 0.006 0.000 0.264 49 G C 0.335 175.340 174.900 0.174 0.000 0.975 49 G CA 0.827 46.020 45.100 0.154 0.000 0.642 49 G HN 0.991 nan 8.290 nan 0.000 0.536 50 R N 0.922 121.446 120.500 0.040 0.000 2.532 50 R HA 0.510 4.854 4.340 0.006 0.000 0.295 50 R C -2.532 173.732 176.300 -0.061 0.000 0.968 50 R CA -2.011 53.983 56.100 -0.176 0.000 0.916 50 R CB 1.808 31.948 30.300 -0.266 0.000 1.124 50 R HN 0.092 nan 8.270 nan 0.000 0.463 51 P HA 0.044 nan 4.420 nan 0.000 0.271 51 P C -1.090 176.119 177.300 -0.151 0.000 1.220 51 P CA -0.121 62.937 63.100 -0.070 0.000 0.768 51 P CB 1.070 32.490 31.700 -0.466 0.000 0.848 52 A N 3.699 126.553 122.820 0.058 0.000 2.252 52 A HA 0.461 4.785 4.320 0.006 0.000 0.309 52 A C 0.339 178.019 177.584 0.160 0.000 1.285 52 A CA -0.279 51.806 52.037 0.079 0.000 0.900 52 A CB -0.097 18.970 19.000 0.113 0.000 1.157 52 A HN 0.447 nan 8.150 nan 0.000 0.536 53 T N 3.013 117.605 114.554 0.063 0.000 2.817 53 T HA 0.414 4.768 4.350 0.006 0.000 0.293 53 T C 0.059 174.694 174.700 -0.108 0.000 0.964 53 T CA -0.018 62.038 62.100 -0.073 0.000 1.085 53 T CB 0.377 69.035 68.868 -0.350 0.000 0.921 53 T HN 0.575 nan 8.240 nan 0.000 0.502 54 R N 2.485 122.900 120.500 -0.143 0.000 2.265 54 R HA 0.337 4.681 4.340 0.006 0.000 0.328 54 R C -0.079 176.109 176.300 -0.186 0.000 0.969 54 R CA -0.470 55.578 56.100 -0.087 0.000 0.832 54 R CB 0.715 30.970 30.300 -0.075 0.000 1.139 54 R HN 0.413 nan 8.270 nan 0.000 0.457 55 K N 3.492 123.877 120.400 -0.025 0.000 2.267 55 K HA 0.255 4.578 4.320 0.006 0.000 0.282 55 K C -0.507 175.983 176.600 -0.182 0.000 1.078 55 K CA -0.330 55.904 56.287 -0.088 0.000 0.903 55 K CB 0.521 33.132 32.500 0.186 0.000 1.111 55 K HN 0.421 nan 8.250 nan 0.000 0.475 56 R N 3.342 123.457 120.500 -0.641 0.000 2.460 56 R HA 0.307 4.651 4.340 0.006 0.000 0.303 56 R C -0.714 175.197 176.300 -0.649 0.000 0.968 56 R CA -0.606 55.146 56.100 -0.581 0.000 0.889 56 R CB 1.413 31.213 30.300 -0.833 0.000 1.123 56 R HN 0.571 nan 8.270 nan 0.000 0.455 57 W N 3.678 124.810 121.300 -0.281 0.000 2.319 57 W HA 0.245 4.909 4.660 0.006 0.000 0.288 57 W C -2.192 174.254 176.519 -0.121 0.000 0.959 57 W CA -1.934 55.302 57.345 -0.181 0.000 1.784 57 W CB 1.480 30.836 29.460 -0.172 0.000 1.848 57 W HN 0.464 nan 8.180 nan 0.000 0.408 58 P HA -0.164 nan 4.420 nan 0.000 0.219 58 P C 0.991 178.337 177.300 0.076 0.000 1.146 58 P CA 1.702 64.849 63.100 0.078 0.000 0.808 58 P CB 0.400 32.172 31.700 0.121 0.000 0.779 59 N N -0.980 117.776 118.700 0.093 0.000 2.275 59 N HA 0.283 5.027 4.740 0.006 0.000 0.236 59 N C 0.338 175.886 175.510 0.062 0.000 1.154 59 N CA 0.419 53.511 53.050 0.070 0.000 0.866 59 N CB 0.223 38.750 38.487 0.067 0.000 1.093 59 N HN 0.028 nan 8.380 nan 0.000 0.515 60 G N -0.692 108.145 108.800 0.061 0.000 2.756 60 G HA2 -0.242 3.722 3.960 0.006 0.000 0.678 60 G HA3 -0.242 3.722 3.960 0.006 0.000 0.678 60 G C 0.791 175.675 174.900 -0.026 0.000 1.349 60 G CA -0.307 44.759 45.100 -0.057 0.000 0.847 60 G HN 0.465 nan 8.290 nan 0.000 0.548 61 V N -3.161 116.577 119.914 -0.294 0.000 3.380 61 V HA 0.171 4.294 4.120 0.006 0.000 0.268 61 V C 1.513 177.593 176.094 -0.023 0.000 1.168 61 V CA 2.357 64.441 62.300 -0.361 0.000 1.156 61 V CB -0.056 31.397 31.823 -0.617 0.000 0.785 61 V HN 0.550 nan 8.190 nan 0.000 0.487 62 D N -0.244 120.165 120.400 0.014 0.000 2.339 62 D HA 0.174 4.818 4.640 0.006 0.000 0.217 62 D C 0.883 177.237 176.300 0.089 0.000 1.050 62 D CA 0.424 54.457 54.000 0.055 0.000 0.856 62 D CB 0.308 41.128 40.800 0.033 0.000 0.922 62 D HN 0.521 nan 8.370 nan 0.000 0.518 63 Q N 0.090 119.972 119.800 0.136 0.000 2.445 63 Q HA 0.454 4.797 4.340 0.006 0.000 0.281 63 Q C -2.449 173.650 176.000 0.164 0.000 1.101 63 Q CA -1.943 53.937 55.803 0.127 0.000 0.833 63 Q CB 0.932 29.730 28.738 0.100 0.000 1.416 63 Q HN -0.091 nan 8.270 nan 0.000 0.451 64 P HA 0.184 nan 4.420 nan 0.000 0.269 64 P C -1.295 175.936 177.300 -0.115 0.000 1.215 64 P CA 0.115 63.230 63.100 0.025 0.000 0.780 64 P CB 0.520 32.241 31.700 0.036 0.000 0.898 65 A N 2.187 124.801 122.820 -0.344 0.000 2.350 65 A HA 0.895 5.219 4.320 0.006 0.000 0.318 65 A C -0.947 176.435 177.584 -0.336 0.000 1.132 65 A CA -0.478 51.062 52.037 -0.828 0.000 0.811 65 A CB 0.685 18.662 19.000 -1.704 0.000 1.313 65 A HN 0.532 nan 8.150 nan 0.000 0.454 66 F N -2.287 117.416 119.950 -0.412 0.000 2.626 66 F HA 0.734 5.265 4.527 0.006 0.000 0.311 66 F C -1.297 174.437 175.800 -0.110 0.000 1.088 66 F CA -1.419 56.458 58.000 -0.205 0.000 0.949 66 F CB 1.312 40.232 39.000 -0.134 0.000 1.322 66 F HN 0.381 nan 8.300 nan 0.000 0.461 67 F N 2.465 122.384 119.950 -0.051 0.000 2.313 67 F HA 0.379 4.910 4.527 0.006 0.000 0.369 67 F C -0.058 175.768 175.800 0.043 0.000 1.109 67 F CA -0.613 57.325 58.000 -0.103 0.000 1.132 67 F CB 0.556 39.484 39.000 -0.120 0.000 1.291 67 F HN 0.703 nan 8.300 nan 0.000 0.496 68 E N 5.847 125.996 120.200 -0.084 0.000 2.115 68 E HA 0.207 4.560 4.350 0.006 0.000 0.282 68 E C -0.077 176.446 176.600 -0.128 0.000 0.987 68 E CA -0.162 56.253 56.400 0.025 0.000 0.797 68 E CB 0.963 30.773 29.700 0.183 0.000 1.086 68 E HN 0.738 nan 8.360 nan 0.000 0.397 69 K N 2.579 122.899 120.400 -0.133 0.000 2.214 69 K HA 0.004 4.328 4.320 0.006 0.000 0.210 69 K C 0.416 176.769 176.600 -0.412 0.000 1.036 69 K CA -0.119 56.024 56.287 -0.239 0.000 0.958 69 K CB -0.000 32.373 32.500 -0.212 0.000 0.973 69 K HN 0.329 nan 8.250 nan 0.000 0.466 70 Q N 2.175 121.783 119.800 -0.320 0.000 2.283 70 Q HA -0.029 4.314 4.340 0.006 0.000 0.301 70 Q C -0.871 175.055 176.000 -0.123 0.000 1.063 70 Q CA 0.119 55.775 55.803 -0.246 0.000 0.952 70 Q CB 0.366 29.020 28.738 -0.140 0.000 1.166 70 Q HN 0.061 nan 8.270 nan 0.000 0.381 71 L N 4.328 125.486 121.223 -0.107 0.000 2.360 71 L HA 0.443 4.787 4.340 0.006 0.000 0.276 71 L C -0.362 176.494 176.870 -0.023 0.000 1.121 71 L CA 0.485 55.307 54.840 -0.030 0.000 0.845 71 L CB 0.197 42.217 42.059 -0.066 0.000 1.143 71 L HN 0.814 nan 8.230 nan 0.000 0.452 72 A N 4.429 127.266 122.820 0.028 0.000 2.520 72 A HA 0.084 4.408 4.320 0.006 0.000 0.235 72 A C 1.116 178.688 177.584 -0.020 0.000 1.065 72 A CA 0.045 52.090 52.037 0.014 0.000 0.764 72 A CB -0.007 19.026 19.000 0.055 0.000 1.002 72 A HN 0.953 nan 8.150 nan 0.000 0.502 73 L N 2.616 123.823 121.223 -0.027 0.000 2.127 73 L HA -0.176 4.167 4.340 0.006 0.000 0.211 73 L C 2.548 179.393 176.870 -0.042 0.000 1.089 73 L CA 2.913 57.730 54.840 -0.039 0.000 0.757 73 L CB -0.441 41.599 42.059 -0.031 0.000 0.899 73 L HN 0.847 nan 8.230 nan 0.000 0.434 74 S N -0.602 115.087 115.700 -0.018 0.000 2.561 74 S HA 0.226 4.699 4.470 0.006 0.000 0.225 74 S C 1.166 175.751 174.600 -0.026 0.000 0.977 74 S CA 0.034 58.228 58.200 -0.010 0.000 0.926 74 S CB -0.934 62.279 63.200 0.021 0.000 0.769 74 S HN 0.479 nan 8.310 nan 0.000 0.533 75 A N 3.721 126.508 122.820 -0.055 0.000 2.561 75 A HA 0.415 4.739 4.320 0.006 0.000 0.234 75 A C -1.816 175.552 177.584 -0.360 0.000 1.055 75 A CA -1.050 50.883 52.037 -0.174 0.000 0.756 75 A CB -0.488 18.358 19.000 -0.257 0.000 0.986 75 A HN 0.393 nan 8.150 nan 0.000 0.505 76 P HA 0.102 nan 4.420 nan 0.000 0.268 76 P C -2.069 174.756 177.300 -0.791 0.000 1.205 76 P CA -1.126 61.538 63.100 -0.728 0.000 0.771 76 P CB 0.129 31.091 31.700 -1.231 0.000 0.858 77 P HA -0.084 nan 4.420 nan 0.000 0.226 77 P C 1.315 178.471 177.300 -0.240 0.000 1.153 77 P CA 1.269 64.202 63.100 -0.278 0.000 0.777 77 P CB -0.294 31.342 31.700 -0.106 0.000 0.794 78 W N -0.584 120.642 121.300 -0.123 0.000 2.905 78 W HA 0.196 4.859 4.660 0.006 0.000 0.251 78 W C 0.214 176.646 176.519 -0.146 0.000 1.305 78 W CA -0.554 56.724 57.345 -0.113 0.000 1.465 78 W CB -1.179 28.228 29.460 -0.089 0.000 1.122 78 W HN -0.225 nan 8.180 nan 0.000 0.659 79 L N 3.303 124.177 121.223 -0.582 0.000 2.462 79 L HA 0.029 4.373 4.340 0.006 0.000 0.272 79 L C 0.945 177.682 176.870 -0.222 0.000 1.166 79 L CA 0.218 54.773 54.840 -0.475 0.000 0.880 79 L CB 0.599 42.130 42.059 -0.880 0.000 1.142 79 L HN -0.194 nan 8.230 nan 0.000 0.473 80 S N 4.761 120.409 115.700 -0.087 0.000 2.568 80 S HA 0.301 4.774 4.470 0.006 0.000 0.282 80 S C -0.031 174.503 174.600 -0.111 0.000 1.338 80 S CA -0.369 57.787 58.200 -0.074 0.000 1.045 80 S CB 0.552 63.739 63.200 -0.022 0.000 0.873 80 S HN 0.647 nan 8.310 nan 0.000 0.516 81 R N -0.154 120.275 120.500 -0.119 0.000 2.734 81 R HA 0.842 5.186 4.340 0.006 0.000 0.271 81 R C -1.642 174.543 176.300 -0.192 0.000 1.021 81 R CA -1.155 54.874 56.100 -0.117 0.000 0.893 81 R CB 1.334 31.564 30.300 -0.116 0.000 1.244 81 R HN 0.627 nan 8.270 nan 0.000 0.464 82 A N 0.453 123.147 122.820 -0.210 0.000 2.609 82 A HA 0.637 4.961 4.320 0.006 0.000 0.291 82 A C -0.962 176.579 177.584 -0.072 0.000 1.096 82 A CA -0.567 51.250 52.037 -0.367 0.000 0.684 82 A CB 1.849 20.142 19.000 -1.179 0.000 1.282 82 A HN 0.875 nan 8.150 nan 0.000 0.412 83 T N -1.211 113.340 114.554 -0.004 0.000 2.902 83 T HA 0.712 5.065 4.350 0.006 0.000 0.283 83 T C -0.589 174.302 174.700 0.318 0.000 1.009 83 T CA -0.655 61.542 62.100 0.163 0.000 1.051 83 T CB 1.328 70.242 68.868 0.077 0.000 0.999 83 T HN 1.020 nan 8.240 nan 0.000 0.474 84 V N 1.609 121.764 119.914 0.402 0.000 2.531 84 V HA 0.693 4.816 4.120 0.006 0.000 0.301 84 V C 0.331 176.582 176.094 0.260 0.000 1.034 84 V CA -1.249 61.291 62.300 0.400 0.000 0.865 84 V CB 1.446 33.605 31.823 0.560 0.000 0.995 84 V HN 1.287 nan 8.190 nan 0.000 0.424 85 A N 4.052 126.950 122.820 0.129 0.000 2.347 85 A HA 0.628 4.952 4.320 0.006 0.000 0.287 85 A C -0.008 177.604 177.584 0.047 0.000 1.199 85 A CA -0.079 51.959 52.037 0.001 0.000 0.851 85 A CB -0.407 18.580 19.000 -0.022 0.000 1.118 85 A HN 1.159 nan 8.150 nan 0.000 0.525 86 H N 0.202 119.333 119.070 0.102 0.000 2.585 86 H HA 0.649 5.209 4.556 0.006 0.000 0.338 86 H C 0.998 176.364 175.328 0.063 0.000 1.295 86 H CA -0.579 55.526 56.048 0.094 0.000 1.356 86 H CB 0.462 30.296 29.762 0.121 0.000 1.736 86 H HN 0.517 nan 8.280 nan 0.000 0.629 87 R N -0.209 120.424 120.500 0.222 0.000 2.285 87 R HA 0.038 4.382 4.340 0.006 0.000 0.213 87 R C 0.693 177.063 176.300 0.118 0.000 1.068 87 R CA 1.671 57.844 56.100 0.122 0.000 1.004 87 R CB -0.401 29.965 30.300 0.109 0.000 0.873 87 R HN 0.453 nan 8.270 nan 0.000 0.467 88 S N -1.434 114.420 115.700 0.256 0.000 2.475 88 S HA 0.438 4.912 4.470 0.006 0.000 0.224 88 S C 0.599 175.198 174.600 -0.002 0.000 1.042 88 S CA 0.395 58.705 58.200 0.183 0.000 0.935 88 S CB 0.785 64.166 63.200 0.303 0.000 0.801 88 S HN 0.722 nan 8.310 nan 0.000 0.509 89 G N -0.054 108.502 108.800 -0.406 0.000 2.593 89 G HA2 0.318 4.282 3.960 0.006 0.000 0.103 89 G HA3 0.318 4.282 3.960 0.006 0.000 0.103 89 G C -1.412 173.007 174.900 -0.803 0.000 1.103 89 G CA -0.249 44.591 45.100 -0.434 0.000 1.109 89 G HN 0.153 nan 8.290 nan 0.000 0.516 90 T N 0.683 115.001 114.554 -0.394 0.000 2.893 90 T HA 0.721 5.075 4.350 0.006 0.000 0.293 90 T C -1.096 173.678 174.700 0.122 0.000 1.027 90 T CA -0.233 61.786 62.100 -0.134 0.000 0.988 90 T CB 1.921 70.759 68.868 -0.051 0.000 1.043 90 T HN 0.576 nan 8.240 nan 0.000 0.461 91 T N 2.227 116.908 114.554 0.211 0.000 2.881 91 T HA 0.489 4.843 4.350 0.006 0.000 0.290 91 T C -0.412 174.325 174.700 0.062 0.000 1.000 91 T CA -0.603 61.560 62.100 0.105 0.000 0.978 91 T CB 1.521 70.409 68.868 0.033 0.000 0.997 91 T HN 0.522 nan 8.240 nan 0.000 0.443 92 T N 3.634 118.158 114.554 -0.049 0.000 2.743 92 T HA 0.472 4.826 4.350 0.006 0.000 0.293 92 T C -0.821 173.825 174.700 -0.091 0.000 0.945 92 T CA -0.228 61.867 62.100 -0.008 0.000 1.030 92 T CB 0.049 68.898 68.868 -0.032 0.000 0.912 92 T HN 0.380 nan 8.240 nan 0.000 0.483 93 Y N 3.958 124.299 120.300 0.069 0.000 2.420 93 Y HA 0.430 4.983 4.550 0.006 0.000 0.334 93 Y C -1.962 173.947 175.900 0.015 0.000 1.094 93 Y CA -2.688 55.456 58.100 0.074 0.000 1.126 93 Y CB 1.503 40.059 38.460 0.161 0.000 1.217 93 Y HN 0.431 nan 8.280 nan 0.000 0.462 94 P HA 0.258 nan 4.420 nan 0.000 0.277 94 P C -0.822 176.544 177.300 0.110 0.000 1.240 94 P CA -0.031 63.091 63.100 0.038 0.000 0.798 94 P CB 1.396 33.078 31.700 -0.030 0.000 0.979 95 I N 2.705 123.303 120.570 0.047 0.000 2.382 95 I HA 0.273 4.447 4.170 0.006 0.000 0.286 95 I C 0.237 176.390 176.117 0.059 0.000 1.002 95 I CA -0.874 60.474 61.300 0.080 0.000 1.135 95 I CB 1.180 39.229 38.000 0.082 0.000 1.288 95 I HN 0.063 nan 8.210 nan 0.000 0.448 96 I N 6.347 126.963 120.570 0.077 0.000 2.312 96 I HA 0.167 4.341 4.170 0.006 0.000 0.291 96 I C 0.070 176.223 176.117 0.060 0.000 1.031 96 I CA -0.016 61.335 61.300 0.085 0.000 1.293 96 I CB 0.566 38.624 38.000 0.096 0.000 1.403 96 I HN 0.669 nan 8.210 nan 0.000 0.484 97 D N 2.377 122.814 120.400 0.062 0.000 2.602 97 D HA 0.110 4.753 4.640 0.006 0.000 0.265 97 D C -0.010 176.307 176.300 0.028 0.000 1.454 97 D CA -0.281 53.740 54.000 0.036 0.000 0.795 97 D CB 0.275 41.096 40.800 0.034 0.000 1.140 97 D HN 0.380 nan 8.370 nan 0.000 0.486 98 S N -1.754 113.972 115.700 0.044 0.000 2.565 98 S HA 0.669 5.142 4.470 0.006 0.000 0.269 98 S C 1.066 175.686 174.600 0.035 0.000 1.153 98 S CA -0.463 57.751 58.200 0.023 0.000 0.835 98 S CB 1.420 64.627 63.200 0.012 0.000 1.122 98 S HN 0.154 nan 8.310 nan 0.000 0.462 99 A N 1.706 124.532 122.820 0.011 0.000 1.917 99 A HA -0.023 4.301 4.320 0.006 0.000 0.219 99 A C 2.059 179.688 177.584 0.075 0.000 1.182 99 A CA 2.649 54.706 52.037 0.034 0.000 0.633 99 A CB -1.956 17.051 19.000 0.012 0.000 0.819 99 A HN 0.997 nan 8.150 nan 0.000 0.448 100 T N -0.232 114.325 114.554 0.004 0.000 2.720 100 T HA -0.064 4.290 4.350 0.006 0.000 0.268 100 T C 1.980 176.794 174.700 0.190 0.000 1.037 100 T CA 1.478 63.552 62.100 -0.043 0.000 1.144 100 T CB -0.765 67.851 68.868 -0.421 0.000 0.864 100 T HN 0.621 nan 8.240 nan 0.000 0.444 101 G N 1.486 110.442 108.800 0.260 0.000 2.440 101 G HA2 -0.172 3.792 3.960 0.006 0.000 0.218 101 G HA3 -0.172 3.792 3.960 0.006 0.000 0.218 101 G C 1.473 176.579 174.900 0.343 0.000 1.154 101 G CA 0.584 45.926 45.100 0.402 0.000 0.767 101 G HN 0.458 nan 8.290 nan 0.000 0.552 102 L N 0.574 121.915 121.223 0.196 0.000 2.141 102 L HA 0.001 4.345 4.340 0.006 0.000 0.209 102 L C 3.374 180.373 176.870 0.214 0.000 1.094 102 L CA 0.725 55.629 54.840 0.106 0.000 0.763 102 L CB -0.314 41.774 42.059 0.048 0.000 0.908 102 L HN 0.320 nan 8.230 nan 0.000 0.437 103 A N -0.396 122.604 122.820 0.301 0.000 1.877 103 A HA -0.279 4.045 4.320 0.006 0.000 0.216 103 A C 1.989 179.710 177.584 0.229 0.000 1.186 103 A CA 1.567 53.784 52.037 0.301 0.000 0.620 103 A CB -1.030 18.100 19.000 0.216 0.000 0.822 103 A HN 0.607 nan 8.150 nan 0.000 0.443 104 W N 0.931 122.322 121.300 0.153 0.000 2.335 104 W HA -0.223 4.440 4.660 0.006 0.000 0.311 104 W C 1.767 178.330 176.519 0.072 0.000 1.213 104 W CA 1.930 59.358 57.345 0.138 0.000 1.274 104 W CB -0.220 29.371 29.460 0.218 0.000 1.148 104 W HN 0.258 nan 8.180 nan 0.000 0.498 105 I N 1.039 121.639 120.570 0.049 0.000 2.151 105 I HA -0.359 3.815 4.170 0.006 0.000 0.243 105 I C 2.504 178.541 176.117 -0.133 0.000 1.080 105 I CA 2.055 63.251 61.300 -0.173 0.000 1.339 105 I CB -2.025 35.883 38.000 -0.154 0.000 1.039 105 I HN 0.164 nan 8.210 nan 0.000 0.409 106 A N 0.097 122.943 122.820 0.044 0.000 1.877 106 A HA -0.290 4.034 4.320 0.006 0.000 0.216 106 A C 2.248 179.839 177.584 0.012 0.000 1.186 106 A CA 2.072 54.205 52.037 0.160 0.000 0.620 106 A CB -0.756 18.461 19.000 0.361 0.000 0.822 106 A HN 0.461 nan 8.150 nan 0.000 0.443 107 Q N -0.274 119.480 119.800 -0.076 0.000 2.135 107 Q HA -0.189 4.154 4.340 0.006 0.000 0.204 107 Q C 1.894 177.782 176.000 -0.187 0.000 0.981 107 Q CA 2.041 57.769 55.803 -0.125 0.000 0.856 107 Q CB -0.402 28.267 28.738 -0.115 0.000 0.902 107 Q HN 0.645 nan 8.270 nan 0.000 0.425 108 Q N -0.577 119.012 119.800 -0.352 0.000 2.472 108 Q HA 0.154 4.498 4.340 0.006 0.000 0.208 108 Q C 0.443 176.331 176.000 -0.187 0.000 0.958 108 Q CA 0.781 56.358 55.803 -0.376 0.000 0.932 108 Q CB -0.034 28.266 28.738 -0.731 0.000 1.007 108 Q HN 0.522 nan 8.270 nan 0.000 0.508 109 A N 0.326 123.089 122.820 -0.095 0.000 2.783 109 A HA -0.227 4.097 4.320 0.006 0.000 0.292 109 A C 0.702 178.297 177.584 0.020 0.000 1.495 109 A CA 0.777 52.813 52.037 -0.002 0.000 0.787 109 A CB -1.892 17.116 19.000 0.013 0.000 1.017 109 A HN 0.381 nan 8.150 nan 0.000 0.516 110 A N -0.021 122.784 122.820 -0.025 0.000 2.990 110 A HA 0.572 4.896 4.320 0.006 0.000 0.282 110 A C 1.294 178.991 177.584 0.187 0.000 1.688 110 A CA 0.274 52.318 52.037 0.011 0.000 1.391 110 A CB -0.523 18.412 19.000 -0.108 0.000 1.112 110 A HN 0.903 nan 8.150 nan 0.000 0.588 111 L N 0.044 121.448 121.223 0.302 0.000 2.079 111 L HA -0.138 4.206 4.340 0.006 0.000 0.210 111 L C 0.857 177.959 176.870 0.387 0.000 1.081 111 L CA 1.232 56.264 54.840 0.320 0.000 0.752 111 L CB -0.226 41.901 42.059 0.113 0.000 0.896 111 L HN 0.603 nan 8.230 nan 0.000 0.433 112 E N -0.401 120.062 120.200 0.440 0.000 2.183 112 E HA 0.435 4.789 4.350 0.006 0.000 0.271 112 E C -1.119 175.691 176.600 0.351 0.000 0.919 112 E CA -0.510 56.142 56.400 0.419 0.000 0.781 112 E CB 2.857 32.925 29.700 0.613 0.000 1.140 112 E HN -0.176 nan 8.360 nan 0.000 0.402 113 V N 3.861 123.910 119.914 0.224 0.000 2.384 113 V HA 0.221 4.345 4.120 0.006 0.000 0.287 113 V C -0.382 175.762 176.094 0.084 0.000 1.020 113 V CA -0.667 61.725 62.300 0.155 0.000 0.850 113 V CB 0.954 32.817 31.823 0.067 0.000 0.987 113 V HN 0.642 nan 8.190 nan 0.000 0.436 114 H N 3.469 122.591 119.070 0.086 0.000 2.469 114 H HA 0.756 5.316 4.556 0.006 0.000 0.342 114 H C -0.585 174.743 175.328 0.000 0.000 1.115 114 H CA -0.496 55.613 56.048 0.102 0.000 1.204 114 H CB 2.538 32.433 29.762 0.223 0.000 1.492 114 H HN 0.584 nan 8.280 nan 0.000 0.499 115 V N 0.491 120.440 119.914 0.059 0.000 3.078 115 V HA 0.549 4.673 4.120 0.006 0.000 0.311 115 V C -2.840 173.150 176.094 -0.173 0.000 1.138 115 V CA -2.442 59.792 62.300 -0.109 0.000 1.007 115 V CB 2.603 34.348 31.823 -0.131 0.000 1.045 115 V HN 0.531 nan 8.190 nan 0.000 0.432 116 P HA 0.367 nan 4.420 nan 0.000 0.282 116 P C -0.538 176.517 177.300 -0.409 0.000 1.287 116 P CA -0.104 62.711 63.100 -0.475 0.000 0.792 116 P CB 0.965 32.071 31.700 -0.989 0.000 1.163 117 Q N -0.898 118.754 119.800 -0.246 0.000 2.360 117 Q HA 0.112 4.455 4.340 0.006 0.000 0.202 117 Q C 0.259 176.254 176.000 -0.008 0.000 0.915 117 Q CA 0.513 56.274 55.803 -0.070 0.000 0.943 117 Q CB -0.167 28.589 28.738 0.029 0.000 1.064 117 Q HN 0.635 nan 8.270 nan 0.000 0.511 118 W N 0.318 121.577 121.300 -0.068 0.000 2.578 118 W HA 0.667 5.331 4.660 0.007 0.000 0.353 118 W C -0.524 175.907 176.519 -0.147 0.000 1.088 118 W CA -1.015 56.273 57.345 -0.095 0.000 1.235 118 W CB 0.656 30.042 29.460 -0.124 0.000 1.362 118 W HN -0.259 nan 8.180 nan 0.000 0.592 119 R N 0.870 121.519 120.500 0.249 0.000 2.664 119 R HA 0.444 4.787 4.340 0.006 0.000 0.286 119 R C -0.693 175.795 176.300 0.313 0.000 0.967 119 R CA -1.069 55.127 56.100 0.161 0.000 0.933 119 R CB 1.638 32.008 30.300 0.116 0.000 1.146 119 R HN 0.240 nan 8.270 nan 0.000 0.468 120 F N 0.947 121.124 119.950 0.377 0.000 2.602 120 F HA 0.050 4.580 4.527 0.006 0.000 0.367 120 F C 0.576 176.462 175.800 0.144 0.000 1.126 120 F CA 0.276 58.436 58.000 0.267 0.000 1.321 120 F CB 0.393 39.515 39.000 0.204 0.000 1.094 120 F HN 0.027 nan 8.300 nan 0.000 0.594 121 V N 2.571 122.665 119.914 0.300 0.000 2.680 121 V HA 0.684 4.808 4.120 0.006 0.000 0.309 121 V C -0.146 176.031 176.094 0.139 0.000 1.052 121 V CA -1.309 61.094 62.300 0.171 0.000 0.908 121 V CB 1.727 33.614 31.823 0.106 0.000 1.001 121 V HN 0.927 nan 8.190 nan 0.000 0.431 122 A N 3.203 126.081 122.820 0.096 0.000 2.366 122 A HA 0.477 4.801 4.320 0.006 0.000 0.272 122 A C 0.283 177.894 177.584 0.045 0.000 1.135 122 A CA -0.339 51.735 52.037 0.061 0.000 0.804 122 A CB 0.127 19.154 19.000 0.045 0.000 1.064 122 A HN 0.786 nan 8.150 nan 0.000 0.499 123 E N 2.811 123.032 120.200 0.034 0.000 2.452 123 E HA 0.018 4.371 4.350 0.006 0.000 0.261 123 E C -1.222 175.390 176.600 0.019 0.000 0.987 123 E CA -1.155 55.259 56.400 0.024 0.000 0.926 123 E CB 0.376 30.086 29.700 0.016 0.000 0.934 123 E HN 0.418 nan 8.360 nan 0.000 0.452 124 P HA -0.234 nan 4.420 nan 0.000 0.219 124 P C 1.081 178.387 177.300 0.010 0.000 1.159 124 P CA 2.083 65.191 63.100 0.013 0.000 0.944 124 P CB 0.175 31.882 31.700 0.011 0.000 0.792 125 G N -2.355 106.450 108.800 0.008 0.000 2.709 125 G HA2 -0.020 3.944 3.960 0.006 0.000 0.208 125 G HA3 -0.020 3.944 3.960 0.006 0.000 0.208 125 G C 1.324 176.226 174.900 0.003 0.000 1.129 125 G CA 0.773 45.876 45.100 0.005 0.000 0.793 125 G HN 0.456 nan 8.290 nan 0.000 0.524 126 S N -1.058 114.644 115.700 0.004 0.000 2.523 126 S HA 0.368 4.842 4.470 0.006 0.000 0.217 126 S C 1.862 176.462 174.600 -0.000 0.000 0.996 126 S CA 1.105 59.305 58.200 0.001 0.000 0.921 126 S CB 0.291 63.491 63.200 -0.001 0.000 0.829 126 S HN 1.365 nan 8.310 nan 0.000 0.495 127 G N 2.508 111.311 108.800 0.004 0.000 2.180 127 G HA2 -0.345 3.619 3.960 0.006 0.000 0.263 127 G HA3 -0.345 3.619 3.960 0.006 0.000 0.263 127 G C -0.141 174.758 174.900 -0.001 0.000 0.989 127 G CA 0.589 45.691 45.100 0.004 0.000 0.692 127 G HN 0.987 nan 8.290 nan 0.000 0.526 128 E N 0.106 120.306 120.200 -0.001 0.000 2.360 128 E HA 0.488 4.841 4.350 0.006 0.000 0.269 128 E C 0.219 176.821 176.600 0.005 0.000 1.022 128 E CA -0.838 55.556 56.400 -0.009 0.000 0.887 128 E CB 0.770 30.466 29.700 -0.007 0.000 0.990 128 E HN 0.333 nan 8.360 nan 0.000 0.426 129 L N 3.751 124.958 121.223 -0.027 0.000 2.281 129 L HA 0.303 4.646 4.340 0.006 0.000 0.285 129 L C -0.045 176.896 176.870 0.118 0.000 1.074 129 L CA -0.533 54.312 54.840 0.008 0.000 0.817 129 L CB 0.334 42.275 42.059 -0.197 0.000 1.168 129 L HN 0.560 nan 8.230 nan 0.000 0.434 130 N N 3.612 122.457 118.700 0.241 0.000 2.265 130 N HA 0.472 5.215 4.740 0.006 0.000 0.300 130 N C -2.678 172.976 175.510 0.240 0.000 1.148 130 N CA -1.747 51.448 53.050 0.242 0.000 0.772 130 N CB 1.845 40.377 38.487 0.075 0.000 1.434 130 N HN 0.158 nan 8.380 nan 0.000 0.481 131 P HA 0.078 nan 4.420 nan 0.000 0.264 131 P C 0.114 177.193 177.300 -0.368 0.000 1.193 131 P CA 0.195 62.883 63.100 -0.687 0.000 0.763 131 P CB 0.360 31.227 31.700 -1.389 0.000 0.810 132 G N 3.819 112.510 108.800 -0.183 0.000 2.795 132 G HA2 0.599 4.563 3.960 0.006 0.000 0.267 132 G HA3 0.599 4.563 3.960 0.006 0.000 0.267 132 G C -2.669 172.203 174.900 -0.046 0.000 1.362 132 G CA -1.527 43.543 45.100 -0.050 0.000 1.048 132 G HN 0.257 nan 8.290 nan 0.000 0.547 133 P HA 0.353 nan 4.420 nan 0.000 0.272 133 P C -0.153 177.222 177.300 0.125 0.000 1.240 133 P CA -0.184 62.941 63.100 0.043 0.000 0.791 133 P CB 0.457 32.184 31.700 0.045 0.000 0.978 134 A N 0.974 123.869 122.820 0.124 0.000 2.488 134 A HA 0.284 4.608 4.320 0.006 0.000 0.249 134 A C 1.309 178.965 177.584 0.119 0.000 1.083 134 A CA 0.664 52.793 52.037 0.152 0.000 0.768 134 A CB -0.663 18.408 19.000 0.118 0.000 1.017 134 A HN 0.677 nan 8.150 nan 0.000 0.496 135 T N -0.547 114.078 114.554 0.118 0.000 3.014 135 T HA 0.258 4.612 4.350 0.006 0.000 0.250 135 T C 0.554 175.321 174.700 0.111 0.000 1.060 135 T CA 0.300 62.461 62.100 0.102 0.000 1.040 135 T CB -0.152 68.769 68.868 0.088 0.000 0.971 135 T HN 0.937 nan 8.240 nan 0.000 0.497 136 R N 0.199 120.772 120.500 0.122 0.000 2.739 136 R HA 0.657 5.000 4.340 0.006 0.000 0.271 136 R C -1.627 174.750 176.300 0.128 0.000 1.010 136 R CA -1.086 55.108 56.100 0.157 0.000 0.897 136 R CB 0.996 31.422 30.300 0.209 0.000 1.236 136 R HN 0.132 nan 8.270 nan 0.000 0.466 137 L N 1.306 122.606 121.223 0.128 0.000 2.357 137 L HA 0.639 4.983 4.340 0.006 0.000 0.273 137 L C -0.214 176.627 176.870 -0.048 0.000 1.080 137 L CA -1.178 53.665 54.840 0.005 0.000 0.803 137 L CB 1.626 43.693 42.059 0.013 0.000 1.174 137 L HN 0.392 nan 8.230 nan 0.000 0.443 138 V N 2.567 122.309 119.914 -0.285 0.000 2.735 138 V HA 0.569 4.693 4.120 0.006 0.000 0.310 138 V C -1.260 174.468 176.094 -0.608 0.000 1.061 138 V CA -0.380 61.658 62.300 -0.437 0.000 0.913 138 V CB 2.063 33.594 31.823 -0.486 0.000 1.005 138 V HN 0.481 nan 8.190 nan 0.000 0.428 139 F N 3.846 123.647 119.950 -0.249 0.000 2.507 139 F HA 0.513 5.044 4.527 0.006 0.000 0.325 139 F C -0.244 175.420 175.800 -0.228 0.000 1.116 139 F CA -0.645 57.253 58.000 -0.169 0.000 0.930 139 F CB 1.885 40.844 39.000 -0.069 0.000 1.146 139 F HN 0.462 nan 8.300 nan 0.000 0.447 140 D N 3.764 124.103 120.400 -0.102 0.000 2.427 140 D HA 0.390 5.034 4.640 0.006 0.000 0.226 140 D C -1.323 174.924 176.300 -0.089 0.000 1.076 140 D CA -0.301 53.622 54.000 -0.128 0.000 0.849 140 D CB 0.910 41.548 40.800 -0.269 0.000 1.052 140 D HN 0.227 nan 8.370 nan 0.000 0.515 141 L N 4.141 125.386 121.223 0.036 0.000 2.265 141 L HA 0.358 4.702 4.340 0.006 0.000 0.289 141 L C -0.287 176.600 176.870 0.029 0.000 1.033 141 L CA -0.389 54.453 54.840 0.002 0.000 0.814 141 L CB 1.402 43.483 42.059 0.036 0.000 1.203 141 L HN 0.248 nan 8.230 nan 0.000 0.423 142 D N 5.256 125.674 120.400 0.030 0.000 2.308 142 D HA 0.370 5.014 4.640 0.006 0.000 0.242 142 D C -2.447 173.923 176.300 0.116 0.000 1.059 142 D CA -1.416 52.642 54.000 0.097 0.000 0.830 142 D CB 1.801 42.708 40.800 0.179 0.000 1.161 142 D HN 0.209 nan 8.370 nan 0.000 0.494 143 P HA 0.194 nan 4.420 nan 0.000 0.282 143 P C 0.389 177.733 177.300 0.073 0.000 1.262 143 P CA -0.337 62.805 63.100 0.069 0.000 0.773 143 P CB 1.024 32.749 31.700 0.041 0.000 0.879 144 G N 3.208 112.053 108.800 0.074 0.000 2.653 144 G HA2 0.085 4.049 3.960 0.006 0.000 0.265 144 G HA3 0.085 4.049 3.960 0.006 0.000 0.265 144 G C -0.343 174.579 174.900 0.036 0.000 1.237 144 G CA -0.578 44.555 45.100 0.055 0.000 0.946 144 G HN 0.486 nan 8.290 nan 0.000 0.522 145 E N -0.539 119.676 120.200 0.025 0.000 2.529 145 E HA 0.279 4.633 4.350 0.006 0.000 0.259 145 E C 1.281 177.891 176.600 0.017 0.000 0.966 145 E CA 1.139 57.550 56.400 0.017 0.000 0.937 145 E CB 0.347 30.054 29.700 0.012 0.000 0.923 145 E HN 0.956 nan 8.360 nan 0.000 0.468 146 G N 1.895 110.703 108.800 0.014 0.000 2.205 146 G HA2 -0.299 3.664 3.960 0.006 0.000 0.261 146 G HA3 -0.299 3.664 3.960 0.006 0.000 0.261 146 G C 0.317 175.226 174.900 0.014 0.000 0.980 146 G CA 0.150 45.257 45.100 0.012 0.000 0.632 146 G HN 0.437 nan 8.290 nan 0.000 0.533 147 V N 3.416 123.342 119.914 0.020 0.000 2.455 147 V HA 0.533 4.657 4.120 0.006 0.000 0.273 147 V C 0.952 177.056 176.094 0.017 0.000 1.045 147 V CA -0.179 62.134 62.300 0.023 0.000 0.976 147 V CB 1.271 33.114 31.823 0.034 0.000 0.993 147 V HN 0.320 nan 8.190 nan 0.000 0.475 148 M N 4.080 123.689 119.600 0.014 0.000 2.371 148 M HA 0.337 4.821 4.480 0.006 0.000 0.301 148 M C 1.015 177.321 176.300 0.009 0.000 1.173 148 M CA -0.806 54.499 55.300 0.008 0.000 1.020 148 M CB 0.673 33.276 32.600 0.006 0.000 1.490 148 M HN 0.632 nan 8.290 nan 0.000 0.485 149 M N 1.920 121.521 119.600 0.003 0.000 2.159 149 M HA -0.072 4.412 4.480 0.006 0.000 0.263 149 M C 1.829 178.135 176.300 0.010 0.000 1.063 149 M CA 2.156 57.456 55.300 0.001 0.000 1.110 149 M CB -0.855 31.740 32.600 -0.009 0.000 1.374 149 M HN 0.824 nan 8.290 nan 0.000 0.411 150 A N -0.647 122.180 122.820 0.012 0.000 1.917 150 A HA -0.287 4.036 4.320 0.006 0.000 0.219 150 A C 2.169 179.768 177.584 0.024 0.000 1.182 150 A CA 2.180 54.228 52.037 0.018 0.000 0.633 150 A CB -0.970 18.039 19.000 0.014 0.000 0.819 150 A HN 0.717 nan 8.150 nan 0.000 0.448 151 Q N -0.678 119.135 119.800 0.022 0.000 2.119 151 Q HA -0.075 4.269 4.340 0.006 0.000 0.201 151 Q C 2.033 178.053 176.000 0.033 0.000 0.972 151 Q CA 1.185 57.004 55.803 0.027 0.000 0.847 151 Q CB -0.193 28.561 28.738 0.026 0.000 0.903 151 Q HN 0.679 nan 8.270 nan 0.000 0.433 152 L N 0.227 121.469 121.223 0.031 0.000 2.042 152 L HA -0.204 4.140 4.340 0.006 0.000 0.210 152 L C 2.547 179.445 176.870 0.047 0.000 1.076 152 L CA 1.242 56.102 54.840 0.034 0.000 0.749 152 L CB -0.526 41.545 42.059 0.021 0.000 0.893 152 L HN 0.303 nan 8.230 nan 0.000 0.432 153 A N -0.555 122.294 122.820 0.049 0.000 1.902 153 A HA -0.265 4.058 4.320 0.006 0.000 0.217 153 A C 2.271 179.921 177.584 0.110 0.000 1.181 153 A CA 1.854 53.942 52.037 0.086 0.000 0.623 153 A CB -0.537 18.507 19.000 0.072 0.000 0.818 153 A HN 0.503 nan 8.150 nan 0.000 0.443 154 E N -0.057 120.183 120.200 0.066 0.000 2.051 154 E HA -0.148 4.205 4.350 0.006 0.000 0.192 154 E C 1.876 178.498 176.600 0.037 0.000 0.991 154 E CA 1.629 58.056 56.400 0.045 0.000 0.799 154 E CB -0.151 29.564 29.700 0.026 0.000 0.748 154 E HN 0.317 nan 8.360 nan 0.000 0.449 155 V N 1.422 121.359 119.914 0.038 0.000 2.343 155 V HA -0.269 3.855 4.120 0.006 0.000 0.247 155 V C 2.537 178.648 176.094 0.030 0.000 1.051 155 V CA 1.767 64.081 62.300 0.025 0.000 1.036 155 V CB -0.862 30.979 31.823 0.030 0.000 0.654 155 V HN 0.450 nan 8.190 nan 0.000 0.451 156 A N 0.056 122.929 122.820 0.089 0.000 1.908 156 A HA -0.261 4.063 4.320 0.006 0.000 0.218 156 A C 2.382 180.098 177.584 0.220 0.000 1.181 156 A CA 2.016 54.165 52.037 0.187 0.000 0.627 156 A CB -0.528 18.622 19.000 0.250 0.000 0.818 156 A HN 0.518 nan 8.150 nan 0.000 0.445 157 R N -0.683 119.899 120.500 0.137 0.000 2.096 157 R HA -0.095 4.249 4.340 0.006 0.000 0.235 157 R C 2.472 178.665 176.300 -0.178 0.000 1.127 157 R CA 1.208 57.221 56.100 -0.145 0.000 0.968 157 R CB -0.463 29.775 30.300 -0.104 0.000 0.861 157 R HN 0.533 nan 8.270 nan 0.000 0.440 158 A N 0.690 123.455 122.820 -0.092 0.000 1.898 158 A HA -0.095 4.229 4.320 0.006 0.000 0.216 158 A C 2.363 179.868 177.584 -0.132 0.000 1.181 158 A CA 1.223 53.199 52.037 -0.101 0.000 0.620 158 A CB -0.467 18.497 19.000 -0.061 0.000 0.819 158 A HN 0.101 nan 8.150 nan 0.000 0.442 159 V N 0.372 120.199 119.914 -0.145 0.000 2.287 159 V HA -0.291 3.833 4.120 0.006 0.000 0.248 159 V C 2.674 178.637 176.094 -0.219 0.000 1.053 159 V CA 2.346 64.497 62.300 -0.248 0.000 1.027 159 V CB -0.850 30.748 31.823 -0.375 0.000 0.646 159 V HN 0.675 nan 8.190 nan 0.000 0.447 160 R N 0.101 120.494 120.500 -0.178 0.000 2.083 160 R HA -0.224 4.120 4.340 0.006 0.000 0.237 160 R C 2.045 178.202 176.300 -0.237 0.000 1.137 160 R CA 2.330 58.293 56.100 -0.229 0.000 0.951 160 R CB -0.509 29.451 30.300 -0.567 0.000 0.851 160 R HN 0.532 nan 8.270 nan 0.000 0.434 161 D N 0.683 120.938 120.400 -0.241 0.000 2.117 161 D HA -0.162 4.482 4.640 0.006 0.000 0.197 161 D C 2.038 178.260 176.300 -0.129 0.000 0.987 161 D CA 1.024 54.913 54.000 -0.186 0.000 0.829 161 D CB -0.227 40.474 40.800 -0.165 0.000 0.961 161 D HN 0.292 nan 8.370 nan 0.000 0.460 162 L N 0.150 121.301 121.223 -0.120 0.000 2.093 162 L HA -0.111 4.232 4.340 0.006 0.000 0.208 162 L C 2.472 179.303 176.870 -0.065 0.000 1.085 162 L CA 0.596 55.384 54.840 -0.086 0.000 0.755 162 L CB -0.237 41.769 42.059 -0.089 0.000 0.904 162 L HN 0.050 nan 8.230 nan 0.000 0.435 163 L N -0.662 120.517 121.223 -0.073 0.000 2.109 163 L HA -0.121 4.223 4.340 0.006 0.000 0.207 163 L C 2.793 179.647 176.870 -0.028 0.000 1.086 163 L CA 0.887 55.712 54.840 -0.024 0.000 0.760 163 L CB -0.621 41.440 42.059 0.003 0.000 0.910 163 L HN 0.199 nan 8.230 nan 0.000 0.437 164 A N -0.340 122.440 122.820 -0.067 0.000 2.019 164 A HA -0.209 4.115 4.320 0.006 0.000 0.219 164 A C 1.753 179.307 177.584 -0.051 0.000 1.164 164 A CA 1.651 53.646 52.037 -0.071 0.000 0.644 164 A CB -0.419 18.511 19.000 -0.118 0.000 0.805 164 A HN 0.336 nan 8.150 nan 0.000 0.449 165 D N -0.352 120.019 120.400 -0.048 0.000 2.350 165 D HA -0.027 4.616 4.640 0.006 0.000 0.216 165 D C 1.214 177.504 176.300 -0.018 0.000 0.968 165 D CA 0.857 54.836 54.000 -0.035 0.000 0.894 165 D CB -0.076 40.702 40.800 -0.036 0.000 0.909 165 D HN 0.591 nan 8.370 nan 0.000 0.520 166 I N -1.213 119.352 120.570 -0.009 0.000 4.082 166 I HA 0.174 4.348 4.170 0.006 0.000 0.337 166 I C 1.318 177.442 176.117 0.012 0.000 1.352 166 I CA -0.006 61.298 61.300 0.007 0.000 1.097 166 I CB 0.590 38.603 38.000 0.022 0.000 1.048 166 I HN -0.058 nan 8.210 nan 0.000 0.393 167 G N 1.903 110.704 108.800 0.002 0.000 2.143 167 G HA2 -0.250 3.713 3.960 0.006 0.000 0.248 167 G HA3 -0.250 3.713 3.960 0.006 0.000 0.248 167 G C 0.129 175.042 174.900 0.021 0.000 0.991 167 G CA -0.144 44.960 45.100 0.007 0.000 0.689 167 G HN 0.288 nan 8.290 nan 0.000 0.522 168 L N 0.096 121.334 121.223 0.026 0.000 2.334 168 L HA 0.697 5.041 4.340 0.006 0.000 0.277 168 L C 0.801 177.688 176.870 0.029 0.000 1.075 168 L CA -1.016 53.855 54.840 0.053 0.000 0.804 168 L CB 1.733 43.843 42.059 0.084 0.000 1.174 168 L HN 0.026 nan 8.230 nan 0.000 0.438 169 V N 2.496 122.438 119.914 0.046 0.000 2.617 169 V HA 0.531 4.655 4.120 0.006 0.000 0.298 169 V C -0.095 176.004 176.094 0.007 0.000 1.048 169 V CA 0.067 62.350 62.300 -0.029 0.000 0.964 169 V CB 1.977 33.757 31.823 -0.071 0.000 1.004 169 V HN 0.857 nan 8.190 nan 0.000 0.466 170 T N 6.977 121.505 114.554 -0.044 0.000 2.848 170 T HA 0.600 4.954 4.350 0.006 0.000 0.285 170 T C -1.063 173.706 174.700 0.115 0.000 0.995 170 T CA 0.020 62.216 62.100 0.160 0.000 0.970 170 T CB 1.077 70.108 68.868 0.271 0.000 0.976 170 T HN 0.415 nan 8.240 nan 0.000 0.441 171 F N 4.417 124.538 119.950 0.285 0.000 2.444 171 F HA 0.492 5.023 4.527 0.006 0.000 0.342 171 F C -2.090 173.667 175.800 -0.070 0.000 1.121 171 F CA -2.404 55.648 58.000 0.087 0.000 0.997 171 F CB 1.928 40.973 39.000 0.074 0.000 1.130 171 F HN 0.262 nan 8.300 nan 0.000 0.454 172 P HA 0.409 nan 4.420 nan 0.000 0.292 172 P C -1.202 175.990 177.300 -0.180 0.000 1.283 172 P CA -0.507 62.364 63.100 -0.381 0.000 0.835 172 P CB 2.372 33.510 31.700 -0.938 0.000 1.017 173 V N 2.211 122.072 119.914 -0.087 0.000 2.569 173 V HA 0.275 4.399 4.120 0.006 0.000 0.301 173 V C 0.361 176.378 176.094 -0.128 0.000 1.044 173 V CA -0.613 61.644 62.300 -0.073 0.000 0.874 173 V CB 1.759 33.626 31.823 0.073 0.000 1.002 173 V HN 0.673 nan 8.190 nan 0.000 0.424 174 T N 0.603 115.066 114.554 -0.152 0.000 2.834 174 T HA 0.132 4.485 4.350 0.006 0.000 0.298 174 T C 1.393 175.963 174.700 -0.217 0.000 0.966 174 T CA 0.248 62.249 62.100 -0.165 0.000 1.141 174 T CB 1.175 69.968 68.868 -0.125 0.000 0.905 174 T HN 0.890 nan 8.240 nan 0.000 0.535 175 S N 2.417 117.921 115.700 -0.325 0.000 2.447 175 S HA 0.141 4.615 4.470 0.006 0.000 0.233 175 S C 2.076 176.552 174.600 -0.207 0.000 1.006 175 S CA 0.576 58.498 58.200 -0.463 0.000 0.957 175 S CB -0.980 61.836 63.200 -0.640 0.000 0.773 175 S HN 1.987 nan 8.310 nan 0.000 0.507 176 G N -0.131 108.585 108.800 -0.140 0.000 2.195 176 G HA2 -0.294 3.669 3.960 0.006 0.000 0.246 176 G HA3 -0.294 3.669 3.960 0.006 0.000 0.246 176 G C 0.701 175.567 174.900 -0.058 0.000 0.984 176 G CA 0.776 45.827 45.100 -0.082 0.000 0.633 176 G HN 0.832 nan 8.290 nan 0.000 0.525 177 S N -0.863 114.799 115.700 -0.062 0.000 3.152 177 S HA 0.491 4.965 4.470 0.006 0.000 0.173 177 S C 1.601 176.180 174.600 -0.036 0.000 0.751 177 S CA 1.215 59.398 58.200 -0.029 0.000 0.933 177 S CB 0.285 63.491 63.200 0.010 0.000 0.877 177 S HN 0.262 nan 8.310 nan 0.000 0.766 178 K N -0.243 120.140 120.400 -0.027 0.000 2.435 178 K HA 0.376 4.700 4.320 0.006 0.000 0.199 178 K C 0.704 177.289 176.600 -0.025 0.000 1.153 178 K CA 0.329 56.605 56.287 -0.018 0.000 0.974 178 K CB 1.099 33.603 32.500 0.007 0.000 0.997 178 K HN 0.440 nan 8.250 nan 0.000 0.547 179 G N 0.149 108.922 108.800 -0.045 0.000 3.247 179 G HA2 0.651 4.615 3.960 0.006 0.000 0.226 179 G HA3 0.651 4.615 3.960 0.006 0.000 0.226 179 G C -1.434 173.405 174.900 -0.102 0.000 1.220 179 G CA -0.642 44.434 45.100 -0.041 0.000 0.875 179 G HN -0.046 nan 8.290 nan 0.000 0.606 180 L N -0.171 121.014 121.223 -0.064 0.000 2.388 180 L HA 0.501 4.845 4.340 0.006 0.000 0.264 180 L C -0.994 175.903 176.870 0.045 0.000 0.998 180 L CA -0.830 53.962 54.840 -0.080 0.000 0.817 180 L CB 2.636 44.673 42.059 -0.036 0.000 1.338 180 L HN 0.571 nan 8.230 nan 0.000 0.414 181 H N 2.618 121.656 119.070 -0.054 0.000 2.524 181 H HA 0.673 5.233 4.556 0.006 0.000 0.353 181 H C -1.086 174.183 175.328 -0.099 0.000 1.136 181 H CA -0.925 55.061 56.048 -0.103 0.000 1.193 181 H CB 2.374 32.068 29.762 -0.113 0.000 1.558 181 H HN 0.280 nan 8.280 nan 0.000 0.515 182 L N 3.104 124.322 121.223 -0.009 0.000 2.365 182 L HA 0.414 4.758 4.340 0.006 0.000 0.273 182 L C -1.307 175.537 176.870 -0.044 0.000 1.000 182 L CA -0.850 54.033 54.840 0.073 0.000 0.819 182 L CB 1.349 43.516 42.059 0.181 0.000 1.284 182 L HN 0.537 nan 8.230 nan 0.000 0.418 183 Y N 0.406 120.861 120.300 0.259 0.000 2.409 183 Y HA 0.547 5.101 4.550 0.006 0.000 0.343 183 Y C 0.295 176.406 175.900 0.352 0.000 0.973 183 Y CA -0.710 57.538 58.100 0.247 0.000 1.064 183 Y CB 2.500 41.044 38.460 0.141 0.000 1.207 183 Y HN 0.477 nan 8.280 nan 0.000 0.452 184 T N 4.343 119.164 114.554 0.445 0.000 2.881 184 T HA 0.492 4.846 4.350 0.006 0.000 0.291 184 T C -3.167 171.722 174.700 0.315 0.000 0.990 184 T CA -2.648 59.685 62.100 0.390 0.000 0.976 184 T CB 1.479 70.531 68.868 0.307 0.000 0.970 184 T HN 0.259 nan 8.240 nan 0.000 0.438 185 P HA 0.285 nan 4.420 nan 0.000 0.271 185 P C -0.673 176.733 177.300 0.177 0.000 1.216 185 P CA -0.412 62.822 63.100 0.225 0.000 0.771 185 P CB 0.727 32.566 31.700 0.232 0.000 0.864 186 L N 3.490 124.797 121.223 0.140 0.000 2.265 186 L HA 0.230 4.574 4.340 0.006 0.000 0.289 186 L C 1.343 178.271 176.870 0.096 0.000 1.033 186 L CA -0.453 54.455 54.840 0.113 0.000 0.814 186 L CB 0.864 42.984 42.059 0.101 0.000 1.203 186 L HN 0.242 nan 8.230 nan 0.000 0.423 187 D N 1.699 122.152 120.400 0.088 0.000 2.117 187 D HA -0.093 4.550 4.640 0.006 0.000 0.198 187 D C 0.619 176.956 176.300 0.062 0.000 0.982 187 D CA 1.174 55.219 54.000 0.074 0.000 0.828 187 D CB 0.363 41.204 40.800 0.068 0.000 0.967 187 D HN 0.686 nan 8.370 nan 0.000 0.464 188 E N 1.120 121.354 120.200 0.058 0.000 2.222 188 E HA 0.502 4.856 4.350 0.006 0.000 0.272 188 E C -2.661 173.970 176.600 0.051 0.000 0.982 188 E CA -2.183 54.246 56.400 0.049 0.000 0.842 188 E CB 0.957 30.682 29.700 0.042 0.000 1.144 188 E HN -0.203 nan 8.360 nan 0.000 0.397 189 P HA 0.084 nan 4.420 nan 0.000 0.268 189 P C -1.078 176.246 177.300 0.041 0.000 1.204 189 P CA -0.241 62.886 63.100 0.045 0.000 0.768 189 P CB 0.702 32.424 31.700 0.036 0.000 0.842 190 V N 2.097 122.038 119.914 0.045 0.000 2.733 190 V HA 0.276 4.400 4.120 0.006 0.000 0.306 190 V C 0.187 176.302 176.094 0.036 0.000 1.084 190 V CA -0.780 61.544 62.300 0.040 0.000 0.905 190 V CB 2.005 33.857 31.823 0.049 0.000 1.010 190 V HN 0.686 nan 8.190 nan 0.000 0.424 191 S N 3.015 118.727 115.700 0.020 0.000 2.573 191 S HA 0.100 4.574 4.470 0.006 0.000 0.277 191 S C 1.304 175.919 174.600 0.024 0.000 1.346 191 S CA 0.308 58.511 58.200 0.006 0.000 1.034 191 S CB 1.122 64.318 63.200 -0.007 0.000 0.879 191 S HN 0.703 nan 8.310 nan 0.000 0.528 192 S N 2.045 117.757 115.700 0.020 0.000 2.383 192 S HA -0.112 4.362 4.470 0.006 0.000 0.229 192 S C 2.224 176.855 174.600 0.052 0.000 1.030 192 S CA 0.816 59.052 58.200 0.059 0.000 1.002 192 S CB -0.355 62.896 63.200 0.084 0.000 0.829 192 S HN 0.612 nan 8.310 nan 0.000 0.467 193 R N 0.761 121.279 120.500 0.030 0.000 2.083 193 R HA -0.071 4.273 4.340 0.006 0.000 0.237 193 R C 2.599 178.920 176.300 0.034 0.000 1.137 193 R CA 1.587 57.709 56.100 0.036 0.000 0.951 193 R CB -1.426 28.886 30.300 0.020 0.000 0.851 193 R HN 0.515 nan 8.270 nan 0.000 0.434 194 G N 0.398 109.213 108.800 0.025 0.000 2.408 194 G HA2 -0.192 3.772 3.960 0.006 0.000 0.217 194 G HA3 -0.192 3.772 3.960 0.006 0.000 0.217 194 G C 1.601 176.518 174.900 0.028 0.000 1.150 194 G CA 0.907 46.021 45.100 0.022 0.000 0.776 194 G HN 0.440 nan 8.290 nan 0.000 0.542 195 A N 0.374 123.216 122.820 0.037 0.000 1.902 195 A HA -0.006 4.318 4.320 0.006 0.000 0.217 195 A C 2.523 180.125 177.584 0.029 0.000 1.181 195 A CA 2.397 54.455 52.037 0.035 0.000 0.623 195 A CB -0.861 18.163 19.000 0.041 0.000 0.818 195 A HN 0.287 nan 8.150 nan 0.000 0.443 196 T N -0.438 114.151 114.554 0.058 0.000 2.821 196 T HA -0.089 4.265 4.350 0.006 0.000 0.267 196 T C 1.864 176.592 174.700 0.047 0.000 1.046 196 T CA 1.426 63.596 62.100 0.117 0.000 1.139 196 T CB -0.356 68.622 68.868 0.182 0.000 0.871 196 T HN 0.151 nan 8.240 nan 0.000 0.454 197 V N 1.591 121.506 119.914 0.001 0.000 2.295 197 V HA -0.114 4.009 4.120 0.006 0.000 0.246 197 V C 2.385 178.439 176.094 -0.067 0.000 1.049 197 V CA 1.379 63.643 62.300 -0.062 0.000 1.024 197 V CB -0.651 31.152 31.823 -0.033 0.000 0.648 197 V HN 0.334 nan 8.190 nan 0.000 0.447 198 L N 0.939 122.156 121.223 -0.010 0.000 2.017 198 L HA -0.070 4.274 4.340 0.006 0.000 0.208 198 L C 2.446 179.355 176.870 0.065 0.000 1.073 198 L CA 2.465 57.320 54.840 0.024 0.000 0.745 198 L CB -1.071 41.020 42.059 0.052 0.000 0.894 198 L HN 0.212 nan 8.230 nan 0.000 0.432 199 A N -0.471 122.388 122.820 0.065 0.000 1.908 199 A HA -0.282 4.042 4.320 0.006 0.000 0.218 199 A C 2.476 180.147 177.584 0.144 0.000 1.181 199 A CA 2.082 54.205 52.037 0.145 0.000 0.627 199 A CB -0.693 18.211 19.000 -0.160 0.000 0.818 199 A HN 0.542 nan 8.150 nan 0.000 0.445 200 K N -0.423 119.859 120.400 -0.198 0.000 2.057 200 K HA -0.163 4.160 4.320 0.006 0.000 0.207 200 K C 2.270 178.626 176.600 -0.407 0.000 1.049 200 K CA 1.472 57.268 56.287 -0.819 0.000 0.931 200 K CB -0.181 31.510 32.500 -1.349 0.000 0.714 200 K HN 0.458 nan 8.250 nan 0.000 0.440 201 R N 0.150 120.524 120.500 -0.210 0.000 2.096 201 R HA -0.092 4.252 4.340 0.006 0.000 0.235 201 R C 2.313 178.589 176.300 -0.040 0.000 1.127 201 R CA 1.346 57.379 56.100 -0.113 0.000 0.968 201 R CB -0.372 29.885 30.300 -0.072 0.000 0.861 201 R HN 0.049 nan 8.270 nan 0.000 0.440 202 V N 1.246 121.180 119.914 0.033 0.000 2.255 202 V HA -0.300 3.824 4.120 0.006 0.000 0.247 202 V C 2.502 178.620 176.094 0.039 0.000 1.051 202 V CA 2.106 64.438 62.300 0.052 0.000 1.018 202 V CB -0.837 31.056 31.823 0.117 0.000 0.641 202 V HN 0.437 nan 8.190 nan 0.000 0.445 203 A N -0.875 122.011 122.820 0.110 0.000 1.883 203 A HA -0.316 4.008 4.320 0.006 0.000 0.217 203 A C 2.178 179.806 177.584 0.073 0.000 1.186 203 A CA 2.197 54.322 52.037 0.145 0.000 0.624 203 A CB -0.547 18.639 19.000 0.310 0.000 0.822 203 A HN 0.655 nan 8.150 nan 0.000 0.444 204 Q N -1.307 118.489 119.800 -0.007 0.000 2.079 204 Q HA -0.172 4.172 4.340 0.006 0.000 0.200 204 Q C 2.364 178.364 176.000 -0.000 0.000 0.974 204 Q CA 1.519 57.316 55.803 -0.010 0.000 0.840 204 Q CB -0.170 28.527 28.738 -0.068 0.000 0.898 204 Q HN 0.685 nan 8.270 nan 0.000 0.430 205 R N 0.809 121.302 120.500 -0.012 0.000 2.091 205 R HA -0.135 4.209 4.340 0.006 0.000 0.238 205 R C 2.102 178.399 176.300 -0.004 0.000 1.136 205 R CA 1.130 57.223 56.100 -0.012 0.000 0.959 205 R CB -0.187 30.101 30.300 -0.019 0.000 0.856 205 R HN 0.204 nan 8.270 nan 0.000 0.437 206 L N 0.259 121.482 121.223 0.000 0.000 2.093 206 L HA -0.150 4.194 4.340 0.006 0.000 0.208 206 L C 2.608 179.492 176.870 0.024 0.000 1.085 206 L CA 1.700 56.542 54.840 0.003 0.000 0.755 206 L CB -0.468 41.589 42.059 -0.004 0.000 0.904 206 L HN 0.417 nan 8.230 nan 0.000 0.435 207 E N 0.015 120.241 120.200 0.045 0.000 2.110 207 E HA -0.265 4.088 4.350 0.006 0.000 0.193 207 E C 2.120 178.741 176.600 0.036 0.000 0.988 207 E CA 1.167 57.601 56.400 0.057 0.000 0.804 207 E CB 0.054 29.805 29.700 0.085 0.000 0.745 207 E HN 0.530 nan 8.360 nan 0.000 0.458 208 Q N -0.056 119.758 119.800 0.023 0.000 2.124 208 Q HA -0.116 4.228 4.340 0.006 0.000 0.202 208 Q C 2.169 178.174 176.000 0.009 0.000 0.977 208 Q CA 1.423 57.234 55.803 0.013 0.000 0.850 208 Q CB -0.100 28.641 28.738 0.005 0.000 0.901 208 Q HN 0.364 nan 8.270 nan 0.000 0.429 209 A N 1.251 124.075 122.820 0.005 0.000 1.929 209 A HA -0.047 4.277 4.320 0.006 0.000 0.216 209 A C 1.485 179.072 177.584 0.004 0.000 1.176 209 A CA 1.074 53.111 52.037 -0.000 0.000 0.628 209 A CB -0.091 18.904 19.000 -0.008 0.000 0.816 209 A HN 0.478 nan 8.150 nan 0.000 0.444 210 M N -2.556 117.051 119.600 0.011 0.000 2.850 210 M HA 0.330 4.814 4.480 0.006 0.000 0.288 210 M C -2.606 173.709 176.300 0.026 0.000 1.450 210 M CA -1.536 53.773 55.300 0.015 0.000 0.555 210 M CB 1.464 34.071 32.600 0.012 0.000 1.507 210 M HN -0.100 nan 8.290 nan 0.000 0.415 211 P HA -0.067 nan 4.420 nan 0.000 0.222 211 P C 1.204 178.524 177.300 0.033 0.000 1.147 211 P CA 1.700 64.819 63.100 0.032 0.000 0.790 211 P CB 0.194 31.909 31.700 0.026 0.000 0.780 212 A N -0.801 122.035 122.820 0.026 0.000 2.119 212 A HA 0.066 4.390 4.320 0.006 0.000 0.216 212 A C 2.089 179.692 177.584 0.030 0.000 1.152 212 A CA 0.781 52.833 52.037 0.025 0.000 0.708 212 A CB -0.924 18.087 19.000 0.018 0.000 0.805 212 A HN 0.189 nan 8.150 nan 0.000 0.460 213 L N -1.667 119.577 121.223 0.035 0.000 2.717 213 L HA 0.259 4.603 4.340 0.006 0.000 0.239 213 L C -0.498 176.406 176.870 0.056 0.000 1.086 213 L CA 0.068 54.931 54.840 0.039 0.000 0.897 213 L CB 0.831 42.908 42.059 0.029 0.000 1.214 213 L HN 0.029 nan 8.230 nan 0.000 0.508 214 V N -0.512 119.441 119.914 0.065 0.000 2.760 214 V HA 0.444 4.567 4.120 0.006 0.000 0.309 214 V C -0.535 175.630 176.094 0.118 0.000 1.077 214 V CA -0.406 61.950 62.300 0.093 0.000 0.910 214 V CB 2.372 34.241 31.823 0.076 0.000 1.008 214 V HN 0.039 nan 8.190 nan 0.000 0.424 215 T N 1.419 116.082 114.554 0.180 0.000 2.887 215 T HA 0.436 4.790 4.350 0.006 0.000 0.288 215 T C 0.655 175.581 174.700 0.376 0.000 1.021 215 T CA 0.237 62.466 62.100 0.215 0.000 1.000 215 T CB 1.765 70.721 68.868 0.147 0.000 1.034 215 T HN 0.881 nan 8.240 nan 0.000 0.467 216 S N 1.559 117.476 115.700 0.361 0.000 2.554 216 S HA 0.269 4.743 4.470 0.006 0.000 0.226 216 S C 0.593 175.595 174.600 0.670 0.000 0.980 216 S CA -0.064 58.465 58.200 0.549 0.000 0.939 216 S CB -0.335 63.093 63.200 0.381 0.000 0.832 216 S HN 0.934 nan 8.310 nan 0.000 0.486 217 T N -2.006 112.755 114.554 0.344 0.000 2.907 217 T HA 0.589 4.943 4.350 0.006 0.000 0.292 217 T C 0.641 175.000 174.700 -0.569 0.000 1.043 217 T CA -0.854 61.290 62.100 0.074 0.000 1.003 217 T CB 1.688 70.594 68.868 0.064 0.000 1.084 217 T HN 0.034 nan 8.240 nan 0.000 0.483 218 M N 1.307 120.523 119.600 -0.639 0.000 2.200 218 M HA 0.052 4.536 4.480 0.006 0.000 0.265 218 M C 0.567 176.533 176.300 -0.557 0.000 1.066 218 M CA 0.960 55.688 55.300 -0.952 0.000 1.127 218 M CB -0.261 32.100 32.600 -0.400 0.000 1.379 218 M HN 0.813 nan 8.290 nan 0.000 0.420 219 T N 2.163 116.536 114.554 -0.303 0.000 2.656 219 T HA -0.105 4.249 4.350 0.006 0.000 0.258 219 T C 0.855 175.452 174.700 -0.171 0.000 1.020 219 T CA 0.502 62.495 62.100 -0.178 0.000 1.191 219 T CB 0.201 69.005 68.868 -0.106 0.000 1.004 219 T HN 0.370 nan 8.240 nan 0.000 0.498 220 K N 1.973 122.297 120.400 -0.126 0.000 2.296 220 K HA -0.031 4.293 4.320 0.006 0.000 0.200 220 K C 2.550 179.115 176.600 -0.058 0.000 1.048 220 K CA 0.549 56.779 56.287 -0.094 0.000 0.966 220 K CB -0.007 32.453 32.500 -0.066 0.000 0.754 220 K HN 0.545 nan 8.250 nan 0.000 0.466 221 S N 0.949 116.619 115.700 -0.051 0.000 2.400 221 S HA -0.110 4.364 4.470 0.006 0.000 0.232 221 S C 1.427 176.011 174.600 -0.027 0.000 1.025 221 S CA 1.093 59.273 58.200 -0.032 0.000 0.993 221 S CB 0.059 63.243 63.200 -0.028 0.000 0.808 221 S HN 0.152 nan 8.310 nan 0.000 0.478 222 L N 0.686 121.887 121.223 -0.036 0.000 2.728 222 L HA 0.467 4.811 4.340 0.006 0.000 0.238 222 L C 1.988 178.847 176.870 -0.019 0.000 1.143 222 L CA 0.170 54.996 54.840 -0.023 0.000 0.937 222 L CB -0.097 41.948 42.059 -0.023 0.000 1.225 222 L HN 0.158 nan 8.230 nan 0.000 0.507 223 R N 0.649 121.133 120.500 -0.027 0.000 2.240 223 R HA 0.248 4.592 4.340 0.006 0.000 0.203 223 R C 0.932 177.244 176.300 0.019 0.000 1.011 223 R CA 0.315 56.412 56.100 -0.005 0.000 1.007 223 R CB 0.194 30.483 30.300 -0.018 0.000 0.911 223 R HN 0.295 nan 8.270 nan 0.000 0.468 224 A N 0.208 123.035 122.820 0.011 0.000 2.540 224 A HA 0.326 4.650 4.320 0.006 0.000 0.239 224 A C 1.113 178.710 177.584 0.022 0.000 1.061 224 A CA 0.761 52.807 52.037 0.016 0.000 0.758 224 A CB -0.298 18.708 19.000 0.009 0.000 0.991 224 A HN 0.563 nan 8.150 nan 0.000 0.502 225 G N 1.612 110.427 108.800 0.025 0.000 2.189 225 G HA2 -0.266 3.698 3.960 0.006 0.000 0.267 225 G HA3 -0.266 3.698 3.960 0.006 0.000 0.267 225 G C 0.255 175.177 174.900 0.036 0.000 0.975 225 G CA 1.186 46.302 45.100 0.027 0.000 0.644 225 G HN 0.896 nan 8.290 nan 0.000 0.537 226 K N -0.555 119.874 120.400 0.048 0.000 2.328 226 K HA 0.656 4.980 4.320 0.006 0.000 0.246 226 K C -0.340 176.314 176.600 0.091 0.000 0.955 226 K CA -0.986 55.341 56.287 0.067 0.000 0.817 226 K CB 2.876 35.420 32.500 0.074 0.000 1.208 226 K HN -0.009 nan 8.250 nan 0.000 0.432 227 V N 3.026 123.001 119.914 0.101 0.000 2.406 227 V HA 0.146 4.269 4.120 0.006 0.000 0.272 227 V C -0.517 175.697 176.094 0.201 0.000 1.043 227 V CA -0.529 61.844 62.300 0.122 0.000 0.915 227 V CB 0.238 32.110 31.823 0.082 0.000 0.988 227 V HN 0.540 nan 8.190 nan 0.000 0.466 228 F N 6.908 126.889 119.950 0.053 0.000 2.444 228 F HA 0.423 4.954 4.527 0.006 0.000 0.360 228 F C 0.107 175.958 175.800 0.085 0.000 1.106 228 F CA -0.734 57.304 58.000 0.064 0.000 1.170 228 F CB 0.925 39.948 39.000 0.039 0.000 1.113 228 F HN 0.233 nan 8.300 nan 0.000 0.521 229 V N 6.689 126.574 119.914 -0.049 0.000 2.304 229 V HA 0.090 4.213 4.120 0.006 0.000 0.262 229 V C -0.212 175.662 176.094 -0.366 0.000 1.061 229 V CA -0.631 61.600 62.300 -0.115 0.000 0.872 229 V CB 0.459 32.352 31.823 0.117 0.000 1.077 229 V HN 0.597 nan 8.190 nan 0.000 0.480 230 D N 5.402 125.304 120.400 -0.829 0.000 2.336 230 D HA 0.094 4.738 4.640 0.006 0.000 0.249 230 D C 0.889 176.956 176.300 -0.388 0.000 1.213 230 D CA -0.526 52.907 54.000 -0.945 0.000 0.870 230 D CB 0.640 40.837 40.800 -1.004 0.000 1.076 230 D HN 0.661 nan 8.370 nan 0.000 0.483 231 W N 2.937 124.154 121.300 -0.138 0.000 3.211 231 W HA 0.050 4.714 4.660 0.006 0.000 0.292 231 W C 0.941 177.366 176.519 -0.156 0.000 1.268 231 W CA 0.096 57.346 57.345 -0.158 0.000 1.702 231 W CB -1.103 28.347 29.460 -0.016 0.000 1.092 231 W HN 0.415 nan 8.180 nan 0.000 0.643 232 S N 0.693 116.024 115.700 -0.615 0.000 2.522 232 S HA -0.109 4.365 4.470 0.006 0.000 0.227 232 S C 1.455 175.937 174.600 -0.196 0.000 0.986 232 S CA 0.559 58.462 58.200 -0.494 0.000 0.929 232 S CB -0.443 62.270 63.200 -0.812 0.000 0.769 232 S HN 0.331 nan 8.310 nan 0.000 0.529 233 Q N 1.117 120.795 119.800 -0.204 0.000 2.482 233 Q HA 0.217 4.560 4.340 0.006 0.000 0.209 233 Q C 1.138 177.086 176.000 -0.086 0.000 0.961 233 Q CA 0.209 55.931 55.803 -0.136 0.000 0.945 233 Q CB -0.158 28.476 28.738 -0.173 0.000 1.012 233 Q HN 0.591 nan 8.270 nan 0.000 0.515 234 N N 0.194 118.850 118.700 -0.073 0.000 2.494 234 N HA -0.060 4.683 4.740 0.006 0.000 0.182 234 N C 0.529 176.079 175.510 0.066 0.000 1.076 234 N CA 0.213 53.255 53.050 -0.013 0.000 0.908 234 N CB 0.186 38.654 38.487 -0.031 0.000 0.967 234 N HN 0.052 nan 8.380 nan 0.000 0.449 235 S N -0.069 115.673 115.700 0.070 0.000 2.558 235 S HA 0.133 4.607 4.470 0.006 0.000 0.288 235 S C 1.616 176.306 174.600 0.149 0.000 1.318 235 S CA -0.256 58.005 58.200 0.101 0.000 1.056 235 S CB 1.059 64.307 63.200 0.080 0.000 0.853 235 S HN 0.348 nan 8.310 nan 0.000 0.505 236 G N 2.344 111.245 108.800 0.167 0.000 2.462 236 G HA2 -0.163 3.801 3.960 0.006 0.000 0.220 236 G HA3 -0.163 3.801 3.960 0.006 0.000 0.220 236 G C 1.390 176.505 174.900 0.359 0.000 1.121 236 G CA 0.866 46.133 45.100 0.279 0.000 0.758 236 G HN 1.025 nan 8.290 nan 0.000 0.559 237 S N -0.990 114.832 115.700 0.204 0.000 2.575 237 S HA 0.326 4.800 4.470 0.006 0.000 0.215 237 S C 0.778 175.469 174.600 0.151 0.000 0.966 237 S CA -0.254 58.059 58.200 0.188 0.000 0.911 237 S CB 0.364 63.648 63.200 0.141 0.000 0.780 237 S HN 0.298 nan 8.310 nan 0.000 0.514 238 K N 1.442 121.916 120.400 0.122 0.000 2.211 238 K HA 0.575 4.899 4.320 0.006 0.000 0.237 238 K C -0.253 176.381 176.600 0.056 0.000 1.002 238 K CA -0.507 55.827 56.287 0.078 0.000 0.885 238 K CB 1.592 34.107 32.500 0.025 0.000 1.136 238 K HN 0.354 nan 8.250 nan 0.000 0.448 239 T N -2.173 112.429 114.554 0.080 0.000 2.907 239 T HA 0.582 4.935 4.350 0.006 0.000 0.290 239 T C -0.462 174.301 174.700 0.106 0.000 1.066 239 T CA -0.725 61.430 62.100 0.092 0.000 1.012 239 T CB 1.822 70.822 68.868 0.219 0.000 1.184 239 T HN 0.399 nan 8.240 nan 0.000 0.522 240 T N 1.138 115.757 114.554 0.108 0.000 2.933 240 T HA 0.489 4.842 4.350 0.006 0.000 0.305 240 T C -0.198 174.555 174.700 0.088 0.000 1.092 240 T CA -0.705 61.437 62.100 0.070 0.000 1.008 240 T CB 1.482 70.287 68.868 -0.105 0.000 1.102 240 T HN 0.883 nan 8.240 nan 0.000 0.469 241 I N 2.745 123.307 120.570 -0.013 0.000 2.845 241 I HA 0.251 4.425 4.170 0.006 0.000 0.296 241 I C 0.869 176.981 176.117 -0.008 0.000 1.216 241 I CA -0.047 61.064 61.300 -0.314 0.000 1.438 241 I CB 0.249 38.081 38.000 -0.279 0.000 1.342 241 I HN 0.832 nan 8.210 nan 0.000 0.577 242 A N 8.869 131.674 122.820 -0.024 0.000 2.477 242 A HA 0.353 4.677 4.320 0.006 0.000 0.246 242 A C -2.283 175.340 177.584 0.066 0.000 1.078 242 A CA -1.112 50.952 52.037 0.046 0.000 0.770 242 A CB -0.460 18.582 19.000 0.069 0.000 1.011 242 A HN 0.556 nan 8.150 nan 0.000 0.494 243 P HA 0.098 nan 4.420 nan 0.000 0.263 243 P C -0.379 176.968 177.300 0.079 0.000 1.175 243 P CA 1.037 64.055 63.100 -0.137 0.000 0.761 243 P CB -0.096 31.370 31.700 -0.390 0.000 0.794 244 Y N -1.024 119.335 120.300 0.099 0.000 4.894 244 Y HA -0.267 4.287 4.550 0.006 0.000 0.270 244 Y C 1.170 177.268 175.900 0.329 0.000 0.930 244 Y CA 1.174 59.395 58.100 0.201 0.000 1.814 244 Y CB -2.315 36.245 38.460 0.167 0.000 1.235 244 Y HN 0.322 nan 8.280 nan 0.000 0.480 245 S N 1.201 117.125 115.700 0.374 0.000 2.552 245 S HA 0.301 4.775 4.470 0.006 0.000 0.289 245 S C 0.531 175.285 174.600 0.257 0.000 1.304 245 S CA -0.383 58.054 58.200 0.394 0.000 1.063 245 S CB 0.200 63.535 63.200 0.226 0.000 0.848 245 S HN 0.273 nan 8.310 nan 0.000 0.499 246 L N 4.393 125.754 121.223 0.230 0.000 2.479 246 L HA 0.317 4.660 4.340 0.006 0.000 0.270 246 L C 0.848 177.766 176.870 0.079 0.000 1.236 246 L CA -0.323 54.514 54.840 -0.004 0.000 0.823 246 L CB 0.239 42.230 42.059 -0.113 0.000 1.098 246 L HN 0.577 nan 8.230 nan 0.000 0.500 247 R N 0.522 121.035 120.500 0.022 0.000 2.589 247 R HA 0.328 4.672 4.340 0.006 0.000 0.293 247 R C -0.058 176.180 176.300 -0.103 0.000 0.963 247 R CA -0.816 55.296 56.100 0.019 0.000 0.905 247 R CB 1.372 31.679 30.300 0.012 0.000 1.144 247 R HN 0.736 nan 8.270 nan 0.000 0.459 248 G N 3.368 111.913 108.800 -0.425 0.000 3.209 248 G HA2 0.212 4.175 3.960 0.006 0.000 0.274 248 G HA3 0.212 4.175 3.960 0.006 0.000 0.274 248 G C -0.007 174.530 174.900 -0.606 0.000 0.850 248 G CA -0.269 44.064 45.100 -1.279 0.000 1.907 248 G HN 0.125 nan 8.290 nan 0.000 0.591 249 R N 0.218 120.577 120.500 -0.235 0.000 2.885 249 R HA 0.440 4.784 4.340 0.006 0.000 0.260 249 R C 1.111 177.438 176.300 0.044 0.000 1.107 249 R CA -0.802 55.261 56.100 -0.062 0.000 0.978 249 R CB -0.027 30.271 30.300 -0.004 0.000 1.227 249 R HN 0.135 nan 8.270 nan 0.000 0.473 250 T N 0.749 115.337 114.554 0.057 0.000 2.759 250 T HA -0.097 4.257 4.350 0.006 0.000 0.269 250 T C 0.366 175.286 174.700 0.365 0.000 1.042 250 T CA 1.550 63.735 62.100 0.142 0.000 1.140 250 T CB -0.214 68.683 68.868 0.049 0.000 0.864 250 T HN 0.308 nan 8.240 nan 0.000 0.455 251 H N 0.547 119.645 119.070 0.046 0.000 2.499 251 H HA 0.245 4.806 4.556 0.007 0.000 0.340 251 H C -2.361 172.856 175.328 -0.185 0.000 1.148 251 H CA -2.793 53.221 56.048 -0.058 0.000 1.215 251 H CB 1.697 31.408 29.762 -0.085 0.000 1.529 251 H HN -0.032 nan 8.280 nan 0.000 0.510 252 P HA -0.018 nan 4.420 nan 0.000 0.237 252 P C -0.066 177.075 177.300 -0.264 0.000 1.788 252 P CA -0.207 62.455 63.100 -0.730 0.000 1.061 252 P CB -0.626 30.426 31.700 -1.080 0.000 1.967 253 T N -1.075 113.395 114.554 -0.139 0.000 2.824 253 T HA 0.532 4.886 4.350 0.006 0.000 0.277 253 T C 0.207 174.837 174.700 -0.117 0.000 0.975 253 T CA -0.653 61.384 62.100 -0.105 0.000 0.966 253 T CB 1.113 69.947 68.868 -0.058 0.000 1.054 253 T HN -0.001 nan 8.240 nan 0.000 0.533 254 V N 0.138 119.996 119.914 -0.094 0.000 2.925 254 V HA 0.658 4.782 4.120 0.006 0.000 0.311 254 V C 0.242 176.304 176.094 -0.053 0.000 1.104 254 V CA -1.346 60.916 62.300 -0.064 0.000 0.954 254 V CB 1.914 33.713 31.823 -0.041 0.000 1.022 254 V HN 1.260 nan 8.190 nan 0.000 0.427 255 A N 2.967 125.769 122.820 -0.030 0.000 2.770 255 A HA 0.619 4.943 4.320 0.006 0.000 0.292 255 A C 0.563 178.061 177.584 -0.142 0.000 1.604 255 A CA 0.426 52.420 52.037 -0.072 0.000 1.271 255 A CB -0.653 18.344 19.000 -0.005 0.000 1.075 255 A HN 1.276 nan 8.150 nan 0.000 0.573 256 A N 4.767 127.495 122.820 -0.154 0.000 2.260 256 A HA 0.683 5.006 4.320 0.006 0.000 0.308 256 A C -2.649 174.798 177.584 -0.228 0.000 1.254 256 A CA -1.822 50.099 52.037 -0.193 0.000 0.874 256 A CB 0.272 19.212 19.000 -0.102 0.000 1.153 256 A HN 0.509 nan 8.150 nan 0.000 0.527 257 P HA 0.191 nan 4.420 nan 0.000 0.265 257 P C -0.397 176.817 177.300 -0.143 0.000 1.193 257 P CA 0.218 63.174 63.100 -0.240 0.000 0.765 257 P CB 0.532 32.057 31.700 -0.292 0.000 0.823 258 R N 0.820 121.233 120.500 -0.144 0.000 2.919 258 R HA 0.600 4.944 4.340 0.006 0.000 0.260 258 R C 0.122 176.332 176.300 -0.150 0.000 1.067 258 R CA -0.693 55.324 56.100 -0.139 0.000 1.003 258 R CB 0.324 30.519 30.300 -0.176 0.000 1.192 258 R HN 0.412 nan 8.270 nan 0.000 0.488 259 T N -3.148 111.343 114.554 -0.105 0.000 2.918 259 T HA 0.222 4.576 4.350 0.006 0.000 0.283 259 T C 0.890 175.512 174.700 -0.130 0.000 1.001 259 T CA -0.660 61.394 62.100 -0.076 0.000 1.041 259 T CB 0.775 69.657 68.868 0.023 0.000 1.028 259 T HN 0.590 nan 8.240 nan 0.000 0.511 260 W N 1.038 122.342 121.300 0.006 0.000 2.350 260 W HA 0.028 4.692 4.660 0.007 0.000 0.289 260 W C 2.753 179.267 176.519 -0.008 0.000 1.215 260 W CA 0.838 58.176 57.345 -0.011 0.000 1.236 260 W CB -0.529 28.912 29.460 -0.031 0.000 1.130 260 W HN 0.934 nan 8.180 nan 0.000 0.541 261 A N 0.318 123.251 122.820 0.189 0.000 1.933 261 A HA -0.235 4.089 4.320 0.006 0.000 0.218 261 A C 1.762 179.387 177.584 0.068 0.000 1.175 261 A CA 1.775 53.879 52.037 0.111 0.000 0.628 261 A CB -0.683 18.364 19.000 0.079 0.000 0.814 261 A HN 0.395 nan 8.150 nan 0.000 0.444 262 E N -0.744 119.478 120.200 0.037 0.000 2.150 262 E HA -0.139 4.215 4.350 0.006 0.000 0.193 262 E C 1.387 177.992 176.600 0.008 0.000 0.985 262 E CA 0.810 57.213 56.400 0.005 0.000 0.814 262 E CB -0.180 29.504 29.700 -0.027 0.000 0.752 262 E HN 0.458 nan 8.360 nan 0.000 0.466 263 L N 1.192 122.430 121.223 0.024 0.000 2.551 263 L HA -0.105 4.239 4.340 0.006 0.000 0.228 263 L C 1.272 178.190 176.870 0.080 0.000 1.153 263 L CA 1.183 56.051 54.840 0.047 0.000 0.851 263 L CB -0.029 42.075 42.059 0.075 0.000 0.959 263 L HN -0.024 nan 8.230 nan 0.000 0.451 264 D N -1.100 119.346 120.400 0.078 0.000 2.347 264 D HA -0.069 4.574 4.640 0.006 0.000 0.213 264 D C 0.571 176.891 176.300 0.034 0.000 0.985 264 D CA 0.407 54.443 54.000 0.059 0.000 0.879 264 D CB 0.020 40.854 40.800 0.057 0.000 0.919 264 D HN 0.222 nan 8.370 nan 0.000 0.526 265 D N 1.128 121.543 120.400 0.025 0.000 2.325 265 D HA 0.033 4.677 4.640 0.006 0.000 0.251 265 D C -1.366 174.940 176.300 0.009 0.000 1.196 265 D CA -1.867 52.141 54.000 0.013 0.000 0.866 265 D CB 1.810 42.614 40.800 0.005 0.000 1.101 265 D HN -0.029 nan 8.370 nan 0.000 0.476 266 P HA -0.083 nan 4.420 nan 0.000 0.222 266 P C 0.687 177.987 177.300 -0.000 0.000 1.147 266 P CA 0.507 63.610 63.100 0.006 0.000 0.790 266 P CB 0.211 31.914 31.700 0.005 0.000 0.780 267 A N -0.451 122.367 122.820 -0.003 0.000 2.259 267 A HA 0.083 4.407 4.320 0.006 0.000 0.208 267 A C 0.939 178.515 177.584 -0.014 0.000 1.201 267 A CA -0.351 51.681 52.037 -0.008 0.000 0.824 267 A CB -1.269 17.726 19.000 -0.009 0.000 0.838 267 A HN 0.188 nan 8.150 nan 0.000 0.485 268 L N 1.455 122.670 121.223 -0.013 0.000 2.653 268 L HA 0.120 4.463 4.340 0.006 0.000 0.288 268 L C 0.570 177.423 176.870 -0.028 0.000 1.243 268 L CA 0.922 55.749 54.840 -0.021 0.000 0.906 268 L CB 0.025 42.072 42.059 -0.020 0.000 1.154 268 L HN 0.621 nan 8.230 nan 0.000 0.498 269 R N 3.106 123.585 120.500 -0.036 0.000 2.831 269 R HA 0.575 4.919 4.340 0.006 0.000 0.266 269 R C -1.213 175.055 176.300 -0.052 0.000 1.051 269 R CA -1.127 54.948 56.100 -0.041 0.000 0.943 269 R CB 0.748 31.027 30.300 -0.036 0.000 1.228 269 R HN 0.500 nan 8.270 nan 0.000 0.467 270 Q N 1.038 120.805 119.800 -0.055 0.000 2.373 270 Q HA 0.289 4.632 4.340 0.006 0.000 0.255 270 Q C -0.319 175.645 176.000 -0.060 0.000 0.980 270 Q CA -0.019 55.746 55.803 -0.064 0.000 0.882 270 Q CB 0.840 29.540 28.738 -0.064 0.000 1.249 270 Q HN 0.457 nan 8.270 nan 0.000 0.438 271 L N 0.912 122.095 121.223 -0.067 0.000 2.331 271 L HA 0.397 4.740 4.340 0.006 0.000 0.275 271 L C 0.621 177.440 176.870 -0.085 0.000 1.022 271 L CA -0.793 54.006 54.840 -0.069 0.000 0.812 271 L CB 1.599 43.622 42.059 -0.059 0.000 1.257 271 L HN 0.662 nan 8.230 nan 0.000 0.435 272 S N 0.133 115.765 115.700 -0.114 0.000 2.669 272 S HA 0.155 4.629 4.470 0.006 0.000 0.270 272 S C 0.845 175.319 174.600 -0.210 0.000 1.225 272 S CA -0.487 57.610 58.200 -0.173 0.000 0.991 272 S CB 0.707 63.768 63.200 -0.231 0.000 0.987 272 S HN 0.646 nan 8.310 nan 0.000 0.552 273 Y N 0.734 120.841 120.300 -0.322 0.000 2.224 273 Y HA -0.081 4.472 4.550 0.005 0.000 0.289 273 Y C 1.835 177.647 175.900 -0.147 0.000 1.146 273 Y CA 1.502 59.345 58.100 -0.428 0.000 1.182 273 Y CB -1.026 36.897 38.460 -0.895 0.000 0.983 273 Y HN 0.698 nan 8.280 nan 0.000 0.524 274 D N 0.798 120.683 120.400 -0.858 0.000 2.117 274 D HA -0.230 4.414 4.640 0.006 0.000 0.197 274 D C 1.447 177.627 176.300 -0.200 0.000 0.987 274 D CA 1.708 55.402 54.000 -0.510 0.000 0.829 274 D CB -0.577 39.867 40.800 -0.594 0.000 0.961 274 D HN 0.672 nan 8.370 nan 0.000 0.460 275 E N 0.497 120.586 120.200 -0.186 0.000 2.077 275 E HA -0.101 4.253 4.350 0.006 0.000 0.193 275 E C 2.505 179.096 176.600 -0.015 0.000 0.989 275 E CA 0.732 57.078 56.400 -0.090 0.000 0.800 275 E CB 0.045 29.691 29.700 -0.091 0.000 0.746 275 E HN 0.138 nan 8.360 nan 0.000 0.452 276 V N 1.620 121.552 119.914 0.031 0.000 2.343 276 V HA -0.255 3.869 4.120 0.006 0.000 0.247 276 V C 2.313 178.502 176.094 0.159 0.000 1.051 276 V CA 1.436 63.819 62.300 0.138 0.000 1.036 276 V CB -0.425 31.547 31.823 0.247 0.000 0.654 276 V HN 0.261 nan 8.190 nan 0.000 0.451 277 L N -0.440 120.878 121.223 0.159 0.000 2.012 277 L HA -0.203 4.141 4.340 0.006 0.000 0.210 277 L C 2.649 179.541 176.870 0.036 0.000 1.073 277 L CA 2.106 57.004 54.840 0.096 0.000 0.748 277 L CB -1.102 41.021 42.059 0.107 0.000 0.891 277 L HN 0.342 nan 8.230 nan 0.000 0.431 278 T N -0.650 113.913 114.554 0.015 0.000 2.684 278 T HA -0.216 4.138 4.350 0.006 0.000 0.267 278 T C 2.029 176.735 174.700 0.011 0.000 1.036 278 T CA 1.431 63.530 62.100 -0.002 0.000 1.148 278 T CB -0.191 68.664 68.868 -0.023 0.000 0.863 278 T HN 0.284 nan 8.240 nan 0.000 0.436 279 R N 0.289 120.805 120.500 0.026 0.000 2.081 279 R HA 0.063 4.407 4.340 0.006 0.000 0.235 279 R C 2.455 178.784 176.300 0.048 0.000 1.131 279 R CA 1.165 57.287 56.100 0.037 0.000 0.960 279 R CB -0.498 29.831 30.300 0.048 0.000 0.856 279 R HN 0.388 nan 8.270 nan 0.000 0.436 280 I N 0.637 121.243 120.570 0.061 0.000 2.208 280 I HA -0.293 3.881 4.170 0.006 0.000 0.245 280 I C 2.567 178.689 176.117 0.008 0.000 1.097 280 I CA 1.331 62.654 61.300 0.038 0.000 1.363 280 I CB -0.410 37.589 38.000 -0.001 0.000 1.051 280 I HN 0.220 nan 8.210 nan 0.000 0.413 281 A N 0.538 123.359 122.820 0.002 0.000 1.940 281 A HA -0.259 4.065 4.320 0.006 0.000 0.219 281 A C 2.437 180.021 177.584 0.000 0.000 1.176 281 A CA 1.952 53.986 52.037 -0.006 0.000 0.631 281 A CB -0.605 18.389 19.000 -0.010 0.000 0.814 281 A HN 0.387 nan 8.150 nan 0.000 0.446 282 R N -1.061 119.444 120.500 0.008 0.000 2.062 282 R HA -0.065 4.279 4.340 0.006 0.000 0.226 282 R C 0.586 176.897 176.300 0.017 0.000 1.125 282 R CA 1.648 57.755 56.100 0.010 0.000 0.966 282 R CB 0.036 30.342 30.300 0.011 0.000 0.861 282 R HN 0.429 nan 8.270 nan 0.000 0.433 283 D N -1.264 119.152 120.400 0.026 0.000 2.474 283 D HA 0.195 4.839 4.640 0.006 0.000 0.213 283 D C 0.764 177.089 176.300 0.042 0.000 1.120 283 D CA 0.794 54.816 54.000 0.036 0.000 0.836 283 D CB 1.237 42.064 40.800 0.045 0.000 1.019 283 D HN 0.429 nan 8.370 nan 0.000 0.507 284 G N 1.959 110.779 108.800 0.034 0.000 2.539 284 G HA2 -0.269 3.694 3.960 0.006 0.000 0.256 284 G HA3 -0.269 3.694 3.960 0.006 0.000 0.256 284 G C -0.433 174.508 174.900 0.067 0.000 1.233 284 G CA -0.039 45.079 45.100 0.030 0.000 0.936 284 G HN 0.260 nan 8.290 nan 0.000 0.571 285 D N 1.022 121.468 120.400 0.076 0.000 2.396 285 D HA 0.490 5.134 4.640 0.006 0.000 0.225 285 D C 1.903 178.277 176.300 0.125 0.000 1.121 285 D CA -0.376 53.714 54.000 0.151 0.000 0.853 285 D CB 0.322 41.209 40.800 0.144 0.000 1.043 285 D HN 0.423 nan 8.370 nan 0.000 0.500 286 L N 3.017 124.314 121.223 0.124 0.000 2.261 286 L HA -0.118 4.226 4.340 0.006 0.000 0.216 286 L C 1.706 178.587 176.870 0.017 0.000 1.114 286 L CA 0.746 55.639 54.840 0.090 0.000 0.777 286 L CB -0.183 41.919 42.059 0.072 0.000 0.910 286 L HN 0.500 nan 8.230 nan 0.000 0.440 287 L N -0.590 120.569 121.223 -0.108 0.000 2.653 287 L HA 0.024 4.367 4.340 0.006 0.000 0.232 287 L C 2.032 178.782 176.870 -0.199 0.000 1.169 287 L CA -0.043 54.535 54.840 -0.436 0.000 0.951 287 L CB -0.260 41.389 42.059 -0.684 0.000 1.181 287 L HN 0.262 nan 8.230 nan 0.000 0.460 288 E N 1.208 121.399 120.200 -0.015 0.000 2.171 288 E HA -0.238 4.116 4.350 0.006 0.000 0.197 288 E C 1.766 178.378 176.600 0.019 0.000 0.997 288 E CA 1.307 57.737 56.400 0.051 0.000 0.810 288 E CB 0.198 29.931 29.700 0.054 0.000 0.738 288 E HN 0.479 nan 8.360 nan 0.000 0.467 289 R N -0.070 120.409 120.500 -0.034 0.000 2.310 289 R HA 0.112 4.456 4.340 0.006 0.000 0.202 289 R C 2.202 178.491 176.300 -0.019 0.000 0.933 289 R CA -0.165 55.960 56.100 0.043 0.000 1.054 289 R CB 0.144 30.583 30.300 0.231 0.000 0.985 289 R HN 0.245 nan 8.270 nan 0.000 0.489 290 L N 0.470 121.565 121.223 -0.212 0.000 2.072 290 L HA -0.083 4.260 4.340 0.006 0.000 0.205 290 L C 0.447 177.330 176.870 0.021 0.000 1.079 290 L CA 1.620 56.356 54.840 -0.173 0.000 0.752 290 L CB 0.230 42.047 42.059 -0.405 0.000 0.906 290 L HN 0.198 nan 8.230 nan 0.000 0.436 291 D N -0.309 120.131 120.400 0.066 0.000 2.571 291 D HA 0.207 4.851 4.640 0.006 0.000 0.239 291 D C 0.485 176.790 176.300 0.007 0.000 1.267 291 D CA 0.077 54.104 54.000 0.045 0.000 0.823 291 D CB 0.791 41.611 40.800 0.034 0.000 1.056 291 D HN 0.183 nan 8.370 nan 0.000 0.494 292 A N 0.000 122.833 122.820 0.021 0.000 2.254 292 A HA 0.000 4.324 4.320 0.006 0.000 0.244 292 A CA 0.000 52.047 52.037 0.016 0.000 0.836 292 A CB 0.000 19.020 19.000 0.033 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486