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 2uxi_1_B DATA FIRST_RESID 6 DATA SEQUENCE KEEAQETRAQ IIEAAERAFY KRGVARTTLA DIAELAGVTR GAIYWHFNNK DATA SEQUENCE AELVQALLDS LHETHDHLAR ASESEDEVDP LGCMRKLLLQ VFNELVLDAR DATA SEQUENCE TRRINEILHH KCEFTDDMCE IRQQRQSAVL DCHKGITLAL ANAVRRGQLP DATA SEQUENCE GELDAERAAV AMFAYVDGLI RRWLLLPDSV DLLGDVEKWV DTGLDMLRLS DATA SEQUENCE PALRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.614 176.600 0.024 0.000 0.988 6 K CA 0.000 56.297 56.287 0.017 0.000 0.838 6 K CB 0.000 32.505 32.500 0.009 0.000 1.064 7 E N 1.717 121.927 120.200 0.016 0.000 2.511 7 E HA -0.093 4.268 4.350 0.018 0.000 0.196 7 E C 0.633 177.242 176.600 0.016 0.000 1.066 7 E CA 1.115 57.526 56.400 0.019 0.000 0.871 7 E CB 0.385 30.092 29.700 0.011 0.000 0.863 7 E HN 0.342 nan 8.360 nan 0.000 0.520 8 E N 0.571 120.776 120.200 0.007 0.000 2.021 8 E HA 0.058 4.418 4.350 0.018 0.000 0.191 8 E C 1.940 178.544 176.600 0.007 0.000 0.971 8 E CA 1.225 57.622 56.400 -0.004 0.000 0.825 8 E CB -0.275 29.410 29.700 -0.026 0.000 0.788 8 E HN 0.280 nan 8.360 nan 0.000 0.460 9 A N 0.646 123.459 122.820 -0.012 0.000 1.997 9 A HA -0.326 4.004 4.320 0.018 0.000 0.221 9 A C 2.017 179.724 177.584 0.206 0.000 1.172 9 A CA 2.078 54.108 52.037 -0.011 0.000 0.645 9 A CB -0.647 18.244 19.000 -0.182 0.000 0.813 9 A HN 0.303 nan 8.150 nan 0.000 0.454 10 Q N -1.474 118.437 119.800 0.185 0.000 2.212 10 Q HA -0.051 4.300 4.340 0.018 0.000 0.199 10 Q C 1.801 177.852 176.000 0.085 0.000 0.950 10 Q CA 1.085 57.017 55.803 0.215 0.000 0.863 10 Q CB 0.012 28.847 28.738 0.161 0.000 0.944 10 Q HN 0.777 nan 8.270 nan 0.000 0.465 11 E N -0.002 120.225 120.200 0.045 0.000 2.299 11 E HA -0.103 4.258 4.350 0.018 0.000 0.193 11 E C 1.980 178.572 176.600 -0.013 0.000 0.998 11 E CA 1.157 57.562 56.400 0.008 0.000 0.851 11 E CB 0.222 29.926 29.700 0.007 0.000 0.795 11 E HN 0.367 nan 8.360 nan 0.000 0.492 12 T N -0.592 113.958 114.554 -0.006 0.000 2.833 12 T HA -0.187 4.174 4.350 0.018 0.000 0.269 12 T C 1.899 176.563 174.700 -0.060 0.000 1.054 12 T CA 0.845 62.936 62.100 -0.014 0.000 1.135 12 T CB -0.073 68.806 68.868 0.018 0.000 0.869 12 T HN 0.026 nan 8.240 nan 0.000 0.466 13 R N 0.947 121.330 120.500 -0.195 0.000 2.080 13 R HA -0.013 4.338 4.340 0.018 0.000 0.236 13 R C 2.750 179.012 176.300 -0.063 0.000 1.137 13 R CA 1.654 57.566 56.100 -0.314 0.000 0.943 13 R CB -0.914 28.990 30.300 -0.660 0.000 0.846 13 R HN 0.542 nan 8.270 nan 0.000 0.431 14 A N 0.116 122.905 122.820 -0.051 0.000 2.067 14 A HA -0.162 4.168 4.320 0.018 0.000 0.219 14 A C 2.248 179.819 177.584 -0.021 0.000 1.158 14 A CA 1.853 53.880 52.037 -0.017 0.000 0.661 14 A CB -0.678 18.313 19.000 -0.015 0.000 0.801 14 A HN 0.634 nan 8.150 nan 0.000 0.452 15 Q N -0.157 119.628 119.800 -0.025 0.000 2.245 15 Q HA 0.149 4.500 4.340 0.018 0.000 0.201 15 Q C 1.935 177.914 176.000 -0.035 0.000 0.955 15 Q CA 1.319 57.104 55.803 -0.029 0.000 0.870 15 Q CB -0.846 27.878 28.738 -0.023 0.000 0.945 15 Q HN 0.790 nan 8.270 nan 0.000 0.461 16 I N -0.123 120.438 120.570 -0.015 0.000 2.193 16 I HA -0.156 4.025 4.170 0.018 0.000 0.240 16 I C 2.400 178.454 176.117 -0.106 0.000 1.084 16 I CA 1.022 62.307 61.300 -0.025 0.000 1.365 16 I CB -0.207 37.845 38.000 0.088 0.000 1.064 16 I HN 0.313 nan 8.210 nan 0.000 0.410 17 I N 0.788 121.313 120.570 -0.074 0.000 2.185 17 I HA -0.350 3.831 4.170 0.018 0.000 0.246 17 I C 2.376 178.415 176.117 -0.131 0.000 1.088 17 I CA 1.738 62.963 61.300 -0.125 0.000 1.347 17 I CB -0.465 37.511 38.000 -0.040 0.000 1.041 17 I HN 0.306 nan 8.210 nan 0.000 0.415 18 E N 0.401 120.546 120.200 -0.091 0.000 2.208 18 E HA -0.137 4.223 4.350 0.018 0.000 0.193 18 E C 2.236 178.768 176.600 -0.112 0.000 0.988 18 E CA 1.025 57.373 56.400 -0.086 0.000 0.828 18 E CB -0.046 29.618 29.700 -0.060 0.000 0.763 18 E HN 0.531 nan 8.360 nan 0.000 0.478 19 A N 0.878 123.619 122.820 -0.131 0.000 2.021 19 A HA 0.134 4.465 4.320 0.018 0.000 0.216 19 A C 2.272 179.712 177.584 -0.239 0.000 1.163 19 A CA 0.963 52.914 52.037 -0.143 0.000 0.676 19 A CB -0.181 18.749 19.000 -0.116 0.000 0.818 19 A HN 0.259 nan 8.150 nan 0.000 0.453 20 A N 0.135 122.749 122.820 -0.344 0.000 2.019 20 A HA -0.155 4.176 4.320 0.018 0.000 0.219 20 A C 1.871 179.037 177.584 -0.698 0.000 1.164 20 A CA 1.620 53.251 52.037 -0.678 0.000 0.644 20 A CB -0.365 18.230 19.000 -0.674 0.000 0.805 20 A HN 0.640 nan 8.150 nan 0.000 0.449 21 E N -0.641 119.386 120.200 -0.288 0.000 2.051 21 E HA -0.107 4.254 4.350 0.018 0.000 0.189 21 E C 2.356 178.965 176.600 0.014 0.000 0.979 21 E CA 0.693 57.047 56.400 -0.077 0.000 0.803 21 E CB -0.134 29.539 29.700 -0.045 0.000 0.761 21 E HN 0.531 nan 8.360 nan 0.000 0.451 22 R N 0.740 121.218 120.500 -0.037 0.000 2.073 22 R HA -0.118 4.232 4.340 0.018 0.000 0.234 22 R C 2.427 178.769 176.300 0.070 0.000 1.134 22 R CA 1.236 57.349 56.100 0.021 0.000 0.952 22 R CB -0.382 29.902 30.300 -0.026 0.000 0.850 22 R HN 0.097 nan 8.270 nan 0.000 0.433 23 A N 0.952 123.753 122.820 -0.032 0.000 1.865 23 A HA -0.174 4.157 4.320 0.018 0.000 0.217 23 A C 2.085 179.765 177.584 0.160 0.000 1.191 23 A CA 1.372 53.406 52.037 -0.005 0.000 0.623 23 A CB -0.951 17.967 19.000 -0.137 0.000 0.826 23 A HN 0.311 nan 8.150 nan 0.000 0.444 24 F N -2.531 117.441 119.950 0.037 0.000 2.171 24 F HA -0.210 4.326 4.527 0.015 0.000 0.300 24 F C 2.350 178.183 175.800 0.055 0.000 1.090 24 F CA 1.291 59.310 58.000 0.033 0.000 1.293 24 F CB -0.299 38.717 39.000 0.028 0.000 1.013 24 F HN 0.414 nan 8.300 nan 0.000 0.486 25 Y N 1.497 121.900 120.300 0.171 0.000 2.184 25 Y HA -0.227 4.334 4.550 0.018 0.000 0.290 25 Y C 2.525 178.463 175.900 0.063 0.000 1.129 25 Y CA 1.928 60.084 58.100 0.094 0.000 1.144 25 Y CB -0.319 38.175 38.460 0.057 0.000 0.995 25 Y HN -0.095 nan 8.280 nan 0.000 0.513 26 K N 0.045 120.552 120.400 0.178 0.000 2.031 26 K HA -0.125 4.206 4.320 0.018 0.000 0.205 26 K C 2.332 178.941 176.600 0.015 0.000 1.049 26 K CA 1.782 58.117 56.287 0.080 0.000 0.939 26 K CB -0.186 32.381 32.500 0.111 0.000 0.717 26 K HN 0.196 nan 8.250 nan 0.000 0.438 27 R N 0.971 121.503 120.500 0.054 0.000 2.206 27 R HA 0.229 4.580 4.340 0.018 0.000 0.198 27 R C 0.903 177.216 176.300 0.022 0.000 0.986 27 R CA 1.052 57.175 56.100 0.038 0.000 1.029 27 R CB -0.665 29.672 30.300 0.061 0.000 0.966 27 R HN 0.610 nan 8.270 nan 0.000 0.487 28 G N -1.362 107.462 108.800 0.039 0.000 2.675 28 G HA2 -0.069 3.902 3.960 0.018 0.000 0.686 28 G HA3 -0.069 3.902 3.960 0.018 0.000 0.686 28 G C 0.763 175.636 174.900 -0.044 0.000 1.215 28 G CA -0.261 44.825 45.100 -0.024 0.000 0.777 28 G HN 0.618 nan 8.290 nan 0.000 0.638 29 V N 1.600 121.367 119.914 -0.244 0.000 2.343 29 V HA -0.087 4.044 4.120 0.018 0.000 0.247 29 V C 3.376 179.359 176.094 -0.186 0.000 1.051 29 V CA 3.386 65.401 62.300 -0.475 0.000 1.036 29 V CB -1.306 30.148 31.823 -0.615 0.000 0.654 29 V HN 1.792 nan 8.190 nan 0.000 0.451 30 A N 0.327 123.078 122.820 -0.115 0.000 1.873 30 A HA -0.247 4.084 4.320 0.018 0.000 0.218 30 A C 2.334 179.910 177.584 -0.014 0.000 1.193 30 A CA 2.106 54.111 52.037 -0.053 0.000 0.629 30 A CB -0.440 18.534 19.000 -0.043 0.000 0.826 30 A HN 0.559 nan 8.150 nan 0.000 0.447 31 R N -0.963 119.536 120.500 -0.002 0.000 2.300 31 R HA 0.100 4.451 4.340 0.018 0.000 0.199 31 R C -0.139 176.193 176.300 0.054 0.000 0.920 31 R CA 0.252 56.366 56.100 0.023 0.000 1.046 31 R CB -0.031 30.278 30.300 0.014 0.000 0.984 31 R HN 0.367 nan 8.270 nan 0.000 0.493 32 T N 1.575 116.185 114.554 0.094 0.000 2.913 32 T HA 0.163 4.523 4.350 0.018 0.000 0.297 32 T C 0.529 175.311 174.700 0.135 0.000 1.029 32 T CA 0.044 62.237 62.100 0.156 0.000 1.104 32 T CB 1.479 70.558 68.868 0.352 0.000 0.964 32 T HN 0.230 nan 8.240 nan 0.000 0.532 33 T N -0.208 114.405 114.554 0.098 0.000 2.916 33 T HA 0.511 4.871 4.350 0.018 0.000 0.292 33 T C 1.462 176.186 174.700 0.040 0.000 1.064 33 T CA -1.091 61.054 62.100 0.075 0.000 1.011 33 T CB 0.851 69.752 68.868 0.054 0.000 1.152 33 T HN 0.334 nan 8.240 nan 0.000 0.510 34 L N 0.833 122.063 121.223 0.012 0.000 2.051 34 L HA -0.178 4.172 4.340 0.018 0.000 0.214 34 L C 3.206 180.046 176.870 -0.050 0.000 1.076 34 L CA 2.112 56.918 54.840 -0.058 0.000 0.758 34 L CB -1.153 40.829 42.059 -0.130 0.000 0.890 34 L HN 0.970 nan 8.230 nan 0.000 0.433 35 A N 0.090 122.902 122.820 -0.013 0.000 1.908 35 A HA -0.243 4.087 4.320 0.018 0.000 0.218 35 A C 1.908 179.486 177.584 -0.010 0.000 1.181 35 A CA 2.072 54.108 52.037 -0.002 0.000 0.627 35 A CB -0.547 18.465 19.000 0.020 0.000 0.818 35 A HN 0.465 nan 8.150 nan 0.000 0.445 36 D N 0.084 120.481 120.400 -0.005 0.000 2.117 36 D HA -0.139 4.512 4.640 0.018 0.000 0.197 36 D C 1.857 178.133 176.300 -0.040 0.000 0.987 36 D CA 1.385 55.380 54.000 -0.010 0.000 0.829 36 D CB -0.394 40.412 40.800 0.010 0.000 0.961 36 D HN 0.556 nan 8.370 nan 0.000 0.460 37 I N 1.362 121.889 120.570 -0.071 0.000 2.353 37 I HA -0.191 3.990 4.170 0.018 0.000 0.248 37 I C 2.595 178.663 176.117 -0.082 0.000 1.119 37 I CA 0.776 62.006 61.300 -0.118 0.000 1.417 37 I CB -0.170 37.716 38.000 -0.190 0.000 1.078 37 I HN -0.090 nan 8.210 nan 0.000 0.421 38 A N 0.650 123.434 122.820 -0.059 0.000 1.877 38 A HA -0.237 4.093 4.320 0.018 0.000 0.216 38 A C 2.207 179.775 177.584 -0.027 0.000 1.186 38 A CA 1.765 53.780 52.037 -0.036 0.000 0.620 38 A CB -0.641 18.344 19.000 -0.025 0.000 0.822 38 A HN 0.427 nan 8.150 nan 0.000 0.443 39 E N -0.861 119.326 120.200 -0.022 0.000 2.118 39 E HA -0.200 4.161 4.350 0.018 0.000 0.195 39 E C 1.858 178.444 176.600 -0.022 0.000 0.992 39 E CA 1.186 57.576 56.400 -0.016 0.000 0.804 39 E CB -0.227 29.467 29.700 -0.010 0.000 0.741 39 E HN 0.457 nan 8.360 nan 0.000 0.458 40 L N 0.297 121.499 121.223 -0.034 0.000 2.109 40 L HA -0.060 4.291 4.340 0.018 0.000 0.207 40 L C 2.113 178.959 176.870 -0.041 0.000 1.086 40 L CA 1.505 56.322 54.840 -0.039 0.000 0.760 40 L CB -0.292 41.734 42.059 -0.056 0.000 0.910 40 L HN 0.035 nan 8.230 nan 0.000 0.437 41 A N -1.366 121.428 122.820 -0.043 0.000 2.072 41 A HA 0.304 4.635 4.320 0.018 0.000 0.216 41 A C 1.745 179.314 177.584 -0.024 0.000 1.156 41 A CA 0.785 52.800 52.037 -0.037 0.000 0.701 41 A CB -0.689 18.290 19.000 -0.036 0.000 0.816 41 A HN 0.641 nan 8.150 nan 0.000 0.458 42 G N -1.091 107.697 108.800 -0.020 0.000 2.147 42 G HA2 -0.114 3.857 3.960 0.018 0.000 0.244 42 G HA3 -0.114 3.857 3.960 0.018 0.000 0.244 42 G C 0.462 175.355 174.900 -0.011 0.000 1.005 42 G CA 0.952 46.043 45.100 -0.015 0.000 0.713 42 G HN 1.774 nan 8.290 nan 0.000 0.515 43 V N -2.780 117.129 119.914 -0.008 0.000 3.352 43 V HA 1.007 5.137 4.120 0.018 0.000 0.299 43 V C 0.677 176.774 176.094 0.005 0.000 1.228 43 V CA 0.338 62.637 62.300 -0.001 0.000 1.017 43 V CB 1.418 33.246 31.823 0.008 0.000 1.237 43 V HN 1.215 nan 8.190 nan 0.000 0.472 44 T N -2.044 112.519 114.554 0.016 0.000 2.952 44 T HA 0.521 4.881 4.350 0.018 0.000 0.286 44 T C 0.692 175.414 174.700 0.036 0.000 1.024 44 T CA -0.419 61.697 62.100 0.027 0.000 1.029 44 T CB 1.572 70.460 68.868 0.033 0.000 1.094 44 T HN 0.667 nan 8.240 nan 0.000 0.515 45 R N 0.597 121.120 120.500 0.039 0.000 2.200 45 R HA 0.050 4.400 4.340 0.018 0.000 0.234 45 R C 2.506 178.873 176.300 0.111 0.000 1.127 45 R CA 1.504 57.614 56.100 0.016 0.000 0.989 45 R CB -0.831 29.495 30.300 0.043 0.000 0.869 45 R HN 0.883 nan 8.270 nan 0.000 0.459 46 G N 0.354 109.260 108.800 0.176 0.000 2.414 46 G HA2 -0.253 3.718 3.960 0.018 0.000 0.215 46 G HA3 -0.253 3.718 3.960 0.018 0.000 0.215 46 G C 1.556 176.588 174.900 0.220 0.000 1.188 46 G CA 0.638 45.877 45.100 0.232 0.000 0.783 46 G HN 0.393 nan 8.290 nan 0.000 0.537 47 A N 0.807 123.706 122.820 0.131 0.000 1.917 47 A HA -0.085 4.246 4.320 0.018 0.000 0.219 47 A C 2.418 180.165 177.584 0.272 0.000 1.182 47 A CA 1.581 53.706 52.037 0.148 0.000 0.633 47 A CB -0.415 18.626 19.000 0.069 0.000 0.819 47 A HN 0.410 nan 8.150 nan 0.000 0.448 48 I N -2.356 118.324 120.570 0.183 0.000 2.163 48 I HA -0.269 3.911 4.170 0.018 0.000 0.240 48 I C 2.315 178.589 176.117 0.262 0.000 1.081 48 I CA 1.515 62.937 61.300 0.203 0.000 1.353 48 I CB -0.505 37.495 38.000 0.001 0.000 1.054 48 I HN 0.418 nan 8.210 nan 0.000 0.407 49 Y N -0.952 119.502 120.300 0.257 0.000 2.465 49 Y HA -0.295 4.262 4.550 0.012 0.000 0.289 49 Y C 2.270 178.286 175.900 0.193 0.000 1.150 49 Y CA 0.945 59.171 58.100 0.210 0.000 1.293 49 Y CB -0.238 38.315 38.460 0.154 0.000 0.977 49 Y HN 0.300 nan 8.280 nan 0.000 0.556 50 W N -0.532 120.867 121.300 0.165 0.000 2.467 50 W HA -0.137 4.533 4.660 0.015 0.000 0.275 50 W C 1.977 178.383 176.519 -0.188 0.000 1.239 50 W CA 1.618 58.968 57.345 0.007 0.000 1.266 50 W CB -0.132 29.331 29.460 0.006 0.000 1.112 50 W HN 0.129 nan 8.180 nan 0.000 0.576 51 H N -3.239 115.760 119.070 -0.118 0.000 2.855 51 H HA 0.208 4.774 4.556 0.017 0.000 0.259 51 H C -0.542 174.272 175.328 -0.856 0.000 0.972 51 H CA 0.486 56.167 56.048 -0.611 0.000 1.213 51 H CB 0.316 29.634 29.762 -0.740 0.000 1.451 51 H HN -0.138 nan 8.280 nan 0.000 0.484 52 F N 0.997 121.043 119.950 0.160 0.000 2.579 52 F HA 0.268 4.805 4.527 0.017 0.000 0.325 52 F C 0.890 176.796 175.800 0.176 0.000 1.162 52 F CA -0.868 57.205 58.000 0.121 0.000 0.946 52 F CB 1.357 40.407 39.000 0.084 0.000 1.211 52 F HN -0.185 nan 8.300 nan 0.000 0.447 53 N N 2.142 121.032 118.700 0.315 0.000 2.381 53 N HA -0.089 4.661 4.740 0.018 0.000 0.182 53 N C -0.139 175.602 175.510 0.385 0.000 1.025 53 N CA 0.836 54.069 53.050 0.304 0.000 0.888 53 N CB -0.260 38.321 38.487 0.157 0.000 0.965 53 N HN 0.789 nan 8.380 nan 0.000 0.438 54 N N -1.864 117.024 118.700 0.314 0.000 3.339 54 N HA 0.057 4.808 4.740 0.018 0.000 0.275 54 N C -0.162 175.442 175.510 0.156 0.000 1.514 54 N CA -0.714 52.485 53.050 0.249 0.000 0.879 54 N CB 0.987 39.594 38.487 0.199 0.000 1.557 54 N HN -0.325 nan 8.380 nan 0.000 0.524 55 K N -1.040 119.432 120.400 0.120 0.000 2.365 55 K HA 0.183 4.513 4.320 0.018 0.000 0.199 55 K C 1.241 177.902 176.600 0.102 0.000 1.045 55 K CA 1.164 57.515 56.287 0.107 0.000 0.962 55 K CB -0.361 32.215 32.500 0.126 0.000 0.759 55 K HN 0.552 nan 8.250 nan 0.000 0.469 56 A N 0.636 123.512 122.820 0.093 0.000 2.016 56 A HA -0.063 4.268 4.320 0.018 0.000 0.217 56 A C 1.658 179.297 177.584 0.091 0.000 1.162 56 A CA 0.904 52.988 52.037 0.078 0.000 0.662 56 A CB -0.145 18.897 19.000 0.070 0.000 0.812 56 A HN 0.372 nan 8.150 nan 0.000 0.450 57 E N -0.049 120.223 120.200 0.121 0.000 2.047 57 E HA -0.091 4.269 4.350 0.018 0.000 0.191 57 E C 1.871 178.511 176.600 0.066 0.000 0.987 57 E CA 0.874 57.377 56.400 0.172 0.000 0.799 57 E CB -0.232 29.676 29.700 0.345 0.000 0.752 57 E HN 0.579 nan 8.360 nan 0.000 0.449 58 L N 0.484 121.616 121.223 -0.152 0.000 1.971 58 L HA -0.264 4.086 4.340 0.018 0.000 0.215 58 L C 2.481 179.345 176.870 -0.011 0.000 1.072 58 L CA 1.136 55.768 54.840 -0.347 0.000 0.758 58 L CB -0.566 41.278 42.059 -0.359 0.000 0.889 58 L HN 0.101 nan 8.230 nan 0.000 0.433 59 V N -0.331 119.664 119.914 0.135 0.000 2.282 59 V HA -0.390 3.741 4.120 0.018 0.000 0.249 59 V C 2.478 178.627 176.094 0.091 0.000 1.057 59 V CA 2.277 64.664 62.300 0.145 0.000 1.032 59 V CB -0.619 31.230 31.823 0.044 0.000 0.645 59 V HN 0.549 nan 8.190 nan 0.000 0.447 60 Q N 0.584 120.432 119.800 0.079 0.000 2.077 60 Q HA -0.227 4.123 4.340 0.018 0.000 0.206 60 Q C 2.056 178.097 176.000 0.067 0.000 0.989 60 Q CA 2.648 58.499 55.803 0.080 0.000 0.853 60 Q CB -0.575 28.220 28.738 0.094 0.000 0.907 60 Q HN 0.609 nan 8.270 nan 0.000 0.418 61 A N 0.154 123.018 122.820 0.074 0.000 2.015 61 A HA -0.065 4.265 4.320 0.018 0.000 0.219 61 A C 2.064 179.664 177.584 0.027 0.000 1.163 61 A CA 1.129 53.208 52.037 0.071 0.000 0.646 61 A CB -0.590 18.490 19.000 0.133 0.000 0.806 61 A HN 0.484 nan 8.150 nan 0.000 0.448 62 L N -0.757 120.487 121.223 0.036 0.000 2.083 62 L HA -0.225 4.125 4.340 0.018 0.000 0.209 62 L C 3.165 180.039 176.870 0.006 0.000 1.083 62 L CA 1.588 56.450 54.840 0.038 0.000 0.752 62 L CB -1.080 41.041 42.059 0.104 0.000 0.899 62 L HN 0.517 nan 8.230 nan 0.000 0.433 63 L N -1.131 120.098 121.223 0.011 0.000 2.044 63 L HA -0.171 4.180 4.340 0.018 0.000 0.205 63 L C 2.182 178.929 176.870 -0.204 0.000 1.075 63 L CA 2.320 57.150 54.840 -0.017 0.000 0.747 63 L CB -1.424 40.670 42.059 0.058 0.000 0.903 63 L HN 0.169 nan 8.230 nan 0.000 0.435 64 D N -0.062 120.221 120.400 -0.195 0.000 2.263 64 D HA -0.138 4.513 4.640 0.018 0.000 0.208 64 D C 2.489 178.581 176.300 -0.347 0.000 0.971 64 D CA 1.611 55.395 54.000 -0.361 0.000 0.867 64 D CB -0.121 40.631 40.800 -0.080 0.000 0.929 64 D HN 0.738 nan 8.370 nan 0.000 0.492 65 S N -0.019 115.572 115.700 -0.183 0.000 2.447 65 S HA -0.061 4.420 4.470 0.018 0.000 0.233 65 S C 2.073 176.595 174.600 -0.130 0.000 1.006 65 S CA 0.280 58.410 58.200 -0.117 0.000 0.957 65 S CB -0.483 62.684 63.200 -0.056 0.000 0.773 65 S HN 0.260 nan 8.310 nan 0.000 0.507 66 L N 0.653 121.773 121.223 -0.171 0.000 2.201 66 L HA -0.071 4.280 4.340 0.018 0.000 0.212 66 L C 2.365 179.272 176.870 0.063 0.000 1.105 66 L CA 1.491 56.304 54.840 -0.044 0.000 0.775 66 L CB -0.756 41.328 42.059 0.042 0.000 0.913 66 L HN 0.527 nan 8.230 nan 0.000 0.440 67 H N -0.901 118.198 119.070 0.049 0.000 2.529 67 H HA -0.053 4.514 4.556 0.018 0.000 0.277 67 H C 1.883 177.204 175.328 -0.011 0.000 0.999 67 H CA 0.277 56.362 56.048 0.062 0.000 1.256 67 H CB 0.228 30.032 29.762 0.071 0.000 1.402 67 H HN 0.407 nan 8.280 nan 0.000 0.566 68 E N 0.680 120.894 120.200 0.023 0.000 2.051 68 E HA -0.139 4.221 4.350 0.018 0.000 0.192 68 E C 1.917 178.464 176.600 -0.089 0.000 0.991 68 E CA 1.675 58.064 56.400 -0.018 0.000 0.799 68 E CB -0.082 29.596 29.700 -0.036 0.000 0.748 68 E HN 0.353 nan 8.360 nan 0.000 0.449 69 T N 0.451 114.852 114.554 -0.255 0.000 2.833 69 T HA -0.103 4.258 4.350 0.018 0.000 0.269 69 T C 1.319 175.846 174.700 -0.289 0.000 1.054 69 T CA 1.043 62.945 62.100 -0.331 0.000 1.135 69 T CB -0.136 68.456 68.868 -0.460 0.000 0.869 69 T HN 0.259 nan 8.240 nan 0.000 0.466 70 H N 0.245 119.337 119.070 0.037 0.000 2.563 70 H HA 0.173 4.740 4.556 0.017 0.000 0.264 70 H C 1.934 177.289 175.328 0.045 0.000 0.957 70 H CA 0.458 56.519 56.048 0.022 0.000 1.173 70 H CB -0.379 29.385 29.762 0.003 0.000 1.420 70 H HN 0.476 nan 8.280 nan 0.000 0.551 71 D N 0.929 121.408 120.400 0.131 0.000 2.204 71 D HA -0.305 4.346 4.640 0.018 0.000 0.189 71 D C 2.208 178.605 176.300 0.162 0.000 1.006 71 D CA 1.954 56.029 54.000 0.126 0.000 0.855 71 D CB -0.029 40.826 40.800 0.092 0.000 0.946 71 D HN 0.307 nan 8.370 nan 0.000 0.448 72 H N -0.330 118.762 119.070 0.036 0.000 2.333 72 H HA 0.087 4.653 4.556 0.017 0.000 0.302 72 H C 2.213 177.558 175.328 0.027 0.000 1.075 72 H CA 1.363 57.427 56.048 0.026 0.000 1.348 72 H CB -0.616 29.156 29.762 0.018 0.000 1.393 72 H HN 0.257 nan 8.280 nan 0.000 0.509 73 L N -0.246 120.950 121.223 -0.046 0.000 2.079 73 L HA -0.185 4.165 4.340 0.018 0.000 0.210 73 L C 2.751 179.593 176.870 -0.046 0.000 1.081 73 L CA 1.041 55.814 54.840 -0.112 0.000 0.752 73 L CB -0.618 41.416 42.059 -0.043 0.000 0.896 73 L HN 0.378 nan 8.230 nan 0.000 0.433 74 A N 0.232 123.066 122.820 0.023 0.000 1.845 74 A HA -0.226 4.104 4.320 0.018 0.000 0.215 74 A C 2.340 179.937 177.584 0.021 0.000 1.195 74 A CA 1.610 53.660 52.037 0.022 0.000 0.616 74 A CB -0.541 18.488 19.000 0.048 0.000 0.832 74 A HN 0.298 nan 8.150 nan 0.000 0.443 75 R N -0.481 120.057 120.500 0.062 0.000 2.103 75 R HA -0.152 4.198 4.340 0.018 0.000 0.242 75 R C 2.465 178.798 176.300 0.054 0.000 1.142 75 R CA 1.259 57.403 56.100 0.075 0.000 0.960 75 R CB -0.566 29.815 30.300 0.135 0.000 0.858 75 R HN 0.548 nan 8.270 nan 0.000 0.439 76 A N 0.912 123.748 122.820 0.027 0.000 1.859 76 A HA -0.222 4.109 4.320 0.018 0.000 0.217 76 A C 2.229 179.801 177.584 -0.021 0.000 1.198 76 A CA 2.148 54.172 52.037 -0.023 0.000 0.629 76 A CB -0.757 18.160 19.000 -0.138 0.000 0.830 76 A HN 0.314 nan 8.150 nan 0.000 0.446 77 S N -0.103 115.579 115.700 -0.029 0.000 2.387 77 S HA -0.212 4.268 4.470 0.018 0.000 0.230 77 S C 1.621 176.211 174.600 -0.017 0.000 1.035 77 S CA 1.793 59.978 58.200 -0.025 0.000 1.014 77 S CB -0.338 62.845 63.200 -0.027 0.000 0.836 77 S HN 0.727 nan 8.310 nan 0.000 0.466 78 E N 0.726 120.920 120.200 -0.010 0.000 2.478 78 E HA 0.138 4.498 4.350 0.018 0.000 0.194 78 E C 0.450 177.048 176.600 -0.003 0.000 1.045 78 E CA -0.182 56.212 56.400 -0.010 0.000 0.868 78 E CB 0.265 29.960 29.700 -0.008 0.000 0.885 78 E HN 0.223 nan 8.360 nan 0.000 0.505 79 S N 0.663 116.364 115.700 0.003 0.000 2.523 79 S HA 0.038 4.519 4.470 0.018 0.000 0.275 79 S C 0.754 175.354 174.600 0.002 0.000 1.281 79 S CA -0.370 57.834 58.200 0.007 0.000 1.050 79 S CB 0.803 64.014 63.200 0.018 0.000 0.937 79 S HN 0.119 nan 8.310 nan 0.000 0.492 80 E N 2.606 122.807 120.200 0.001 0.000 2.482 80 E HA -0.072 4.289 4.350 0.018 0.000 0.196 80 E C 0.411 177.012 176.600 0.001 0.000 1.047 80 E CA 0.658 57.057 56.400 -0.001 0.000 0.869 80 E CB 0.134 29.833 29.700 -0.002 0.000 0.836 80 E HN 0.843 nan 8.360 nan 0.000 0.520 81 D N 0.754 121.157 120.400 0.004 0.000 2.395 81 D HA -0.058 4.592 4.640 0.018 0.000 0.213 81 D C 0.080 176.383 176.300 0.005 0.000 1.110 81 D CA -0.171 53.833 54.000 0.005 0.000 0.835 81 D CB 0.343 41.148 40.800 0.008 0.000 0.965 81 D HN -0.114 nan 8.370 nan 0.000 0.505 82 E N -0.137 120.064 120.200 0.002 0.000 2.089 82 E HA 0.334 4.695 4.350 0.018 0.000 0.284 82 E C 1.206 177.803 176.600 -0.006 0.000 1.023 82 E CA -0.324 56.075 56.400 -0.003 0.000 0.819 82 E CB 1.135 30.829 29.700 -0.009 0.000 1.076 82 E HN 0.091 nan 8.360 nan 0.000 0.396 83 V N 3.591 123.503 119.914 -0.005 0.000 2.913 83 V HA -0.070 4.060 4.120 0.018 0.000 0.260 83 V C 1.177 177.266 176.094 -0.008 0.000 1.098 83 V CA 2.139 64.435 62.300 -0.005 0.000 1.121 83 V CB -0.203 31.618 31.823 -0.003 0.000 0.714 83 V HN 0.625 nan 8.190 nan 0.000 0.487 84 D N -1.021 119.372 120.400 -0.012 0.000 2.892 84 D HA 0.200 4.851 4.640 0.018 0.000 0.291 84 D C -1.246 175.043 176.300 -0.018 0.000 1.341 84 D CA -1.650 52.341 54.000 -0.014 0.000 0.844 84 D CB 0.579 41.370 40.800 -0.016 0.000 1.093 84 D HN 0.351 nan 8.370 nan 0.000 0.480 85 P HA -0.161 nan 4.420 nan 0.000 0.215 85 P C 1.901 179.190 177.300 -0.018 0.000 1.153 85 P CA 0.480 63.569 63.100 -0.019 0.000 0.853 85 P CB 0.693 32.384 31.700 -0.015 0.000 0.788 86 L N -0.414 120.801 121.223 -0.013 0.000 2.056 86 L HA -0.037 4.314 4.340 0.018 0.000 0.207 86 L C 2.549 179.413 176.870 -0.011 0.000 1.078 86 L CA 1.994 56.827 54.840 -0.010 0.000 0.749 86 L CB -1.294 40.761 42.059 -0.007 0.000 0.901 86 L HN 0.022 nan 8.230 nan 0.000 0.433 87 G N -0.869 107.924 108.800 -0.012 0.000 2.442 87 G HA2 -0.285 3.685 3.960 0.018 0.000 0.219 87 G HA3 -0.285 3.685 3.960 0.018 0.000 0.219 87 G C 1.563 176.450 174.900 -0.022 0.000 1.141 87 G CA 0.961 46.053 45.100 -0.013 0.000 0.763 87 G HN 0.494 nan 8.290 nan 0.000 0.554 88 C N -0.039 119.243 119.300 -0.030 0.000 2.435 88 C HA 0.127 4.597 4.460 0.018 0.000 0.279 88 C C 2.741 177.705 174.990 -0.043 0.000 1.321 88 C CA 1.088 60.079 59.018 -0.044 0.000 1.752 88 C CB -0.659 27.049 27.740 -0.053 0.000 1.959 88 C HN 0.585 nan 8.230 nan 0.000 0.500 89 M N 0.099 119.679 119.600 -0.033 0.000 2.319 89 M HA -0.070 4.420 4.480 0.018 0.000 0.265 89 M C 2.405 178.685 176.300 -0.033 0.000 1.068 89 M CA 1.286 56.565 55.300 -0.035 0.000 1.118 89 M CB -0.355 32.233 32.600 -0.020 0.000 1.395 89 M HN 0.285 nan 8.290 nan 0.000 0.435 90 R N 0.288 120.778 120.500 -0.017 0.000 2.092 90 R HA -0.112 4.239 4.340 0.018 0.000 0.231 90 R C 1.849 178.139 176.300 -0.017 0.000 1.119 90 R CA 1.567 57.665 56.100 -0.003 0.000 0.970 90 R CB 0.060 30.365 30.300 0.008 0.000 0.864 90 R HN 0.356 nan 8.270 nan 0.000 0.440 91 K N 0.136 120.520 120.400 -0.028 0.000 2.155 91 K HA -0.098 4.233 4.320 0.018 0.000 0.203 91 K C 2.009 178.580 176.600 -0.050 0.000 1.052 91 K CA 0.852 57.122 56.287 -0.028 0.000 0.948 91 K CB -0.058 32.426 32.500 -0.027 0.000 0.728 91 K HN 0.159 nan 8.250 nan 0.000 0.448 92 L N 1.003 122.179 121.223 -0.079 0.000 2.027 92 L HA -0.137 4.213 4.340 0.018 0.000 0.206 92 L C 1.997 178.705 176.870 -0.270 0.000 1.074 92 L CA 1.185 55.941 54.840 -0.141 0.000 0.745 92 L CB -0.090 41.888 42.059 -0.135 0.000 0.898 92 L HN 0.134 nan 8.230 nan 0.000 0.433 93 L N -0.625 120.451 121.223 -0.245 0.000 2.046 93 L HA -0.264 4.087 4.340 0.018 0.000 0.208 93 L C 2.527 179.174 176.870 -0.370 0.000 1.077 93 L CA 1.337 55.938 54.840 -0.398 0.000 0.747 93 L CB -0.476 41.476 42.059 -0.178 0.000 0.896 93 L HN 0.325 nan 8.230 nan 0.000 0.432 94 L N -0.843 120.325 121.223 -0.093 0.000 2.042 94 L HA -0.293 4.057 4.340 0.018 0.000 0.210 94 L C 2.675 179.532 176.870 -0.021 0.000 1.076 94 L CA 1.443 56.295 54.840 0.021 0.000 0.749 94 L CB -0.459 41.625 42.059 0.041 0.000 0.893 94 L HN 0.386 nan 8.230 nan 0.000 0.432 95 Q N -0.484 119.275 119.800 -0.069 0.000 2.083 95 Q HA -0.147 4.203 4.340 0.018 0.000 0.198 95 Q C 2.337 178.321 176.000 -0.027 0.000 0.969 95 Q CA 1.241 57.044 55.803 -0.001 0.000 0.838 95 Q CB 0.153 28.944 28.738 0.088 0.000 0.900 95 Q HN 0.324 nan 8.270 nan 0.000 0.436 96 V N 0.610 120.325 119.914 -0.331 0.000 2.282 96 V HA -0.278 3.852 4.120 0.018 0.000 0.249 96 V C 1.946 177.895 176.094 -0.243 0.000 1.057 96 V CA 1.854 63.884 62.300 -0.450 0.000 1.032 96 V CB -0.620 30.714 31.823 -0.814 0.000 0.645 96 V HN 0.343 nan 8.190 nan 0.000 0.447 97 F N 0.392 120.255 119.950 -0.145 0.000 2.259 97 F HA -0.024 4.513 4.527 0.017 0.000 0.298 97 F C 2.334 178.016 175.800 -0.198 0.000 1.088 97 F CA 0.607 58.486 58.000 -0.203 0.000 1.358 97 F CB -1.084 37.809 39.000 -0.178 0.000 1.040 97 F HN 0.205 nan 8.300 nan 0.000 0.505 98 N N 0.363 119.094 118.700 0.052 0.000 2.142 98 N HA -0.190 4.561 4.740 0.018 0.000 0.186 98 N C 1.950 177.451 175.510 -0.015 0.000 1.023 98 N CA 1.151 54.206 53.050 0.008 0.000 0.852 98 N CB -0.427 38.075 38.487 0.026 0.000 0.998 98 N HN 0.408 nan 8.380 nan 0.000 0.424 99 E N 1.032 121.241 120.200 0.014 0.000 2.204 99 E HA -0.099 4.261 4.350 0.018 0.000 0.195 99 E C 2.072 178.655 176.600 -0.028 0.000 0.990 99 E CA 0.350 56.759 56.400 0.015 0.000 0.821 99 E CB 0.062 29.805 29.700 0.072 0.000 0.750 99 E HN 0.266 nan 8.360 nan 0.000 0.477 100 L N 0.050 121.224 121.223 -0.081 0.000 2.072 100 L HA -0.115 4.235 4.340 0.018 0.000 0.205 100 L C 2.180 178.883 176.870 -0.278 0.000 1.079 100 L CA 0.711 55.449 54.840 -0.169 0.000 0.752 100 L CB 0.093 42.002 42.059 -0.251 0.000 0.906 100 L HN 0.080 nan 8.230 nan 0.000 0.436 101 V N -0.242 119.465 119.914 -0.345 0.000 2.871 101 V HA -0.185 3.946 4.120 0.018 0.000 0.256 101 V C 2.056 178.138 176.094 -0.020 0.000 1.082 101 V CA 1.121 63.258 62.300 -0.272 0.000 1.105 101 V CB 0.072 31.747 31.823 -0.246 0.000 0.713 101 V HN 0.370 nan 8.190 nan 0.000 0.473 102 L N -0.815 120.393 121.223 -0.024 0.000 2.388 102 L HA 0.256 4.606 4.340 0.018 0.000 0.209 102 L C 0.729 177.610 176.870 0.018 0.000 1.061 102 L CA 0.321 55.168 54.840 0.012 0.000 0.834 102 L CB 0.119 42.181 42.059 0.004 0.000 1.029 102 L HN 0.254 nan 8.230 nan 0.000 0.473 103 D N 0.571 120.977 120.400 0.009 0.000 2.428 103 D HA 0.314 4.964 4.640 0.018 0.000 0.221 103 D C 1.023 177.334 176.300 0.018 0.000 1.123 103 D CA 0.154 54.159 54.000 0.007 0.000 0.869 103 D CB 1.698 42.496 40.800 -0.004 0.000 1.032 103 D HN 0.142 nan 8.370 nan 0.000 0.506 104 A N 4.560 127.388 122.820 0.014 0.000 1.927 104 A HA -0.285 4.046 4.320 0.018 0.000 0.220 104 A C 2.068 179.639 177.584 -0.021 0.000 1.185 104 A CA 2.128 54.165 52.037 0.001 0.000 0.639 104 A CB -0.422 18.562 19.000 -0.027 0.000 0.820 104 A HN 0.620 nan 8.150 nan 0.000 0.451 105 R N -0.550 119.934 120.500 -0.026 0.000 2.075 105 R HA -0.071 4.280 4.340 0.018 0.000 0.232 105 R C 1.976 178.269 176.300 -0.012 0.000 1.126 105 R CA 2.498 58.579 56.100 -0.032 0.000 0.963 105 R CB -1.375 28.905 30.300 -0.033 0.000 0.858 105 R HN 0.376 nan 8.270 nan 0.000 0.435 106 T N 0.807 115.360 114.554 -0.003 0.000 2.746 106 T HA -0.126 4.234 4.350 0.018 0.000 0.267 106 T C 1.723 176.438 174.700 0.025 0.000 1.039 106 T CA 1.474 63.579 62.100 0.008 0.000 1.142 106 T CB -0.325 68.548 68.868 0.008 0.000 0.866 106 T HN 0.305 nan 8.240 nan 0.000 0.444 107 R N 0.991 121.523 120.500 0.053 0.000 2.073 107 R HA -0.040 4.311 4.340 0.018 0.000 0.234 107 R C 2.494 178.855 176.300 0.102 0.000 1.134 107 R CA 1.354 57.528 56.100 0.122 0.000 0.952 107 R CB -0.083 30.335 30.300 0.198 0.000 0.850 107 R HN 0.321 nan 8.270 nan 0.000 0.433 108 R N -0.214 120.319 120.500 0.056 0.000 2.153 108 R HA 0.023 4.373 4.340 0.018 0.000 0.218 108 R C 2.305 178.677 176.300 0.122 0.000 1.072 108 R CA 0.925 57.077 56.100 0.086 0.000 0.990 108 R CB -0.096 30.121 30.300 -0.138 0.000 0.889 108 R HN 0.282 nan 8.270 nan 0.000 0.452 109 I N 0.936 121.541 120.570 0.059 0.000 2.252 109 I HA -0.249 3.932 4.170 0.018 0.000 0.245 109 I C 1.427 177.555 176.117 0.019 0.000 1.102 109 I CA 1.343 62.679 61.300 0.060 0.000 1.385 109 I CB -0.231 37.790 38.000 0.035 0.000 1.064 109 I HN 0.157 nan 8.210 nan 0.000 0.414 110 N N 0.379 119.056 118.700 -0.038 0.000 2.166 110 N HA -0.252 4.499 4.740 0.018 0.000 0.186 110 N C 1.774 177.124 175.510 -0.267 0.000 1.019 110 N CA 1.138 54.061 53.050 -0.212 0.000 0.856 110 N CB -0.050 38.296 38.487 -0.235 0.000 0.993 110 N HN 0.267 nan 8.380 nan 0.000 0.426 111 E N 0.744 120.911 120.200 -0.055 0.000 2.152 111 E HA 0.007 4.368 4.350 0.018 0.000 0.192 111 E C 1.612 178.220 176.600 0.014 0.000 0.983 111 E CA 0.748 57.150 56.400 0.004 0.000 0.818 111 E CB -0.110 29.714 29.700 0.206 0.000 0.758 111 E HN 0.370 nan 8.360 nan 0.000 0.467 112 I N 0.160 120.771 120.570 0.068 0.000 2.202 112 I HA -0.226 3.955 4.170 0.018 0.000 0.242 112 I C 2.144 178.262 176.117 0.001 0.000 1.091 112 I CA 0.737 62.070 61.300 0.055 0.000 1.368 112 I CB -0.164 37.922 38.000 0.144 0.000 1.058 112 I HN 0.200 nan 8.210 nan 0.000 0.410 113 L N -0.188 121.043 121.223 0.013 0.000 2.056 113 L HA -0.231 4.120 4.340 0.018 0.000 0.207 113 L C 2.400 179.336 176.870 0.109 0.000 1.078 113 L CA 1.894 56.778 54.840 0.073 0.000 0.749 113 L CB -1.071 41.076 42.059 0.147 0.000 0.901 113 L HN 0.440 nan 8.230 nan 0.000 0.433 114 H N -2.403 116.554 119.070 -0.189 0.000 2.525 114 H HA 0.022 4.588 4.556 0.017 0.000 0.275 114 H C 1.089 176.241 175.328 -0.294 0.000 0.984 114 H CA 0.403 56.252 56.048 -0.331 0.000 1.264 114 H CB 0.742 30.157 29.762 -0.579 0.000 1.432 114 H HN 0.366 nan 8.280 nan 0.000 0.549 115 H N -0.931 118.152 119.070 0.022 0.000 3.540 115 H HA 0.310 4.876 4.556 0.017 0.000 0.259 115 H C 0.154 175.422 175.328 -0.099 0.000 1.197 115 H CA -0.080 55.939 56.048 -0.047 0.000 1.136 115 H CB 1.142 30.878 29.762 -0.043 0.000 1.605 115 H HN 0.176 nan 8.280 nan 0.000 0.657 116 K N -0.715 119.683 120.400 -0.003 0.000 2.246 116 K HA 0.445 4.776 4.320 0.018 0.000 0.239 116 K C -0.033 176.496 176.600 -0.118 0.000 1.089 116 K CA -0.513 55.729 56.287 -0.075 0.000 0.892 116 K CB 2.329 34.779 32.500 -0.084 0.000 1.334 116 K HN -0.007 nan 8.250 nan 0.000 0.507 117 C N 2.228 121.429 119.300 -0.165 0.000 4.674 117 C HA -0.099 4.371 4.460 0.018 0.000 0.304 117 C C -0.174 174.671 174.990 -0.241 0.000 1.240 117 C CA 0.022 58.921 59.018 -0.199 0.000 2.187 117 C CB -2.359 25.278 27.740 -0.172 0.000 1.202 117 C HN 0.817 nan 8.230 nan 0.000 0.756 118 E N 0.018 120.104 120.200 -0.190 0.000 2.534 118 E HA 0.087 4.448 4.350 0.018 0.000 0.264 118 E C 0.097 176.663 176.600 -0.058 0.000 0.981 118 E CA 0.583 56.874 56.400 -0.181 0.000 0.948 118 E CB 0.296 29.948 29.700 -0.081 0.000 0.934 118 E HN 0.680 nan 8.360 nan 0.000 0.459 119 F N 2.261 122.197 119.950 -0.024 0.000 2.375 119 F HA 0.150 4.685 4.527 0.014 0.000 0.362 119 F C 0.979 176.769 175.800 -0.016 0.000 1.129 119 F CA -0.781 57.208 58.000 -0.019 0.000 1.154 119 F CB 0.639 39.633 39.000 -0.011 0.000 1.205 119 F HN 0.324 nan 8.300 nan 0.000 0.513 120 T N -2.088 112.564 114.554 0.164 0.000 2.932 120 T HA 0.151 4.511 4.350 0.018 0.000 0.289 120 T C 0.562 175.302 174.700 0.067 0.000 1.039 120 T CA -0.859 61.292 62.100 0.086 0.000 1.024 120 T CB 2.036 70.934 68.868 0.050 0.000 1.090 120 T HN 0.633 nan 8.240 nan 0.000 0.496 121 D N 0.002 120.428 120.400 0.044 0.000 2.349 121 D HA -0.115 4.536 4.640 0.018 0.000 0.215 121 D C 0.900 177.214 176.300 0.024 0.000 1.016 121 D CA 0.395 54.412 54.000 0.028 0.000 0.870 121 D CB -0.041 40.772 40.800 0.021 0.000 0.917 121 D HN 0.803 nan 8.370 nan 0.000 0.524 122 D N 0.197 120.614 120.400 0.028 0.000 2.317 122 D HA -0.086 4.564 4.640 0.018 0.000 0.211 122 D C 0.845 177.163 176.300 0.029 0.000 0.966 122 D CA 0.442 54.458 54.000 0.026 0.000 0.876 122 D CB 0.016 40.832 40.800 0.026 0.000 0.927 122 D HN 0.296 nan 8.370 nan 0.000 0.519 123 M N 1.196 120.816 119.600 0.033 0.000 2.151 123 M HA 0.373 4.863 4.480 0.018 0.000 0.229 123 M C 0.705 177.023 176.300 0.030 0.000 1.029 123 M CA -0.772 54.548 55.300 0.034 0.000 0.765 123 M CB -0.621 32.001 32.600 0.037 0.000 1.969 123 M HN 0.368 nan 8.290 nan 0.000 0.352 124 C N -1.923 117.384 119.300 0.011 0.000 2.626 124 C HA 0.235 4.705 4.460 0.018 0.000 0.266 124 C C 1.438 176.398 174.990 -0.050 0.000 1.317 124 C CA 0.821 59.827 59.018 -0.020 0.000 1.716 124 C CB -1.267 26.458 27.740 -0.025 0.000 1.819 124 C HN 0.847 nan 8.230 nan 0.000 0.578 125 E N 1.261 121.449 120.200 -0.020 0.000 2.427 125 E HA 0.020 4.380 4.350 0.018 0.000 0.196 125 E C 1.689 178.270 176.600 -0.031 0.000 1.028 125 E CA 0.714 57.100 56.400 -0.023 0.000 0.864 125 E CB -0.056 29.649 29.700 0.009 0.000 0.813 125 E HN 0.734 nan 8.360 nan 0.000 0.514 126 I N 0.888 121.449 120.570 -0.015 0.000 2.286 126 I HA -0.216 3.965 4.170 0.018 0.000 0.245 126 I C 2.700 178.723 176.117 -0.158 0.000 1.104 126 I CA 0.927 62.242 61.300 0.026 0.000 1.397 126 I CB -0.116 37.977 38.000 0.154 0.000 1.072 126 I HN 0.007 nan 8.210 nan 0.000 0.417 127 R N 0.512 120.777 120.500 -0.392 0.000 2.062 127 R HA -0.166 4.185 4.340 0.018 0.000 0.229 127 R C 2.367 178.393 176.300 -0.455 0.000 1.128 127 R CA 1.484 57.050 56.100 -0.890 0.000 0.960 127 R CB -0.121 29.707 30.300 -0.786 0.000 0.855 127 R HN 0.360 nan 8.270 nan 0.000 0.432 128 Q N 0.027 119.681 119.800 -0.243 0.000 2.061 128 Q HA -0.226 4.125 4.340 0.018 0.000 0.204 128 Q C 2.216 178.157 176.000 -0.098 0.000 0.984 128 Q CA 1.795 57.512 55.803 -0.143 0.000 0.846 128 Q CB 0.046 28.733 28.738 -0.086 0.000 0.902 128 Q HN 0.439 nan 8.270 nan 0.000 0.421 129 Q N -0.216 119.542 119.800 -0.070 0.000 2.112 129 Q HA -0.240 4.111 4.340 0.018 0.000 0.206 129 Q C 2.142 178.140 176.000 -0.004 0.000 0.987 129 Q CA 1.387 57.181 55.803 -0.015 0.000 0.858 129 Q CB -0.111 28.637 28.738 0.017 0.000 0.905 129 Q HN 0.089 nan 8.270 nan 0.000 0.420 130 R N 0.794 121.267 120.500 -0.045 0.000 2.066 130 R HA -0.120 4.230 4.340 0.018 0.000 0.232 130 R C 2.081 178.371 176.300 -0.016 0.000 1.131 130 R CA 1.638 57.745 56.100 0.011 0.000 0.955 130 R CB -0.164 30.157 30.300 0.035 0.000 0.851 130 R HN 0.275 nan 8.270 nan 0.000 0.432 131 Q N -0.754 118.986 119.800 -0.100 0.000 2.014 131 Q HA -0.219 4.132 4.340 0.018 0.000 0.207 131 Q C 2.114 178.081 176.000 -0.055 0.000 0.993 131 Q CA 2.279 58.031 55.803 -0.086 0.000 0.850 131 Q CB -0.394 28.278 28.738 -0.111 0.000 0.916 131 Q HN 0.399 nan 8.270 nan 0.000 0.417 132 S N 0.100 115.775 115.700 -0.041 0.000 2.382 132 S HA -0.172 4.309 4.470 0.018 0.000 0.228 132 S C 2.010 176.611 174.600 0.002 0.000 1.027 132 S CA 1.135 59.323 58.200 -0.020 0.000 0.991 132 S CB -0.228 62.966 63.200 -0.011 0.000 0.823 132 S HN 0.427 nan 8.310 nan 0.000 0.469 133 A N 0.751 123.590 122.820 0.031 0.000 1.933 133 A HA 0.043 4.374 4.320 0.018 0.000 0.218 133 A C 2.353 179.962 177.584 0.041 0.000 1.175 133 A CA 1.740 53.822 52.037 0.073 0.000 0.628 133 A CB -0.929 18.158 19.000 0.145 0.000 0.814 133 A HN 0.509 nan 8.150 nan 0.000 0.444 134 V N 0.148 120.064 119.914 0.002 0.000 2.548 134 V HA -0.192 3.938 4.120 0.018 0.000 0.249 134 V C 2.497 178.480 176.094 -0.184 0.000 1.055 134 V CA 1.510 63.730 62.300 -0.133 0.000 1.065 134 V CB -0.783 30.932 31.823 -0.180 0.000 0.681 134 V HN 0.543 nan 8.190 nan 0.000 0.462 135 L N 0.025 121.186 121.223 -0.103 0.000 1.989 135 L HA -0.219 4.132 4.340 0.018 0.000 0.211 135 L C 2.393 179.259 176.870 -0.007 0.000 1.071 135 L CA 1.828 56.635 54.840 -0.054 0.000 0.749 135 L CB -0.836 41.199 42.059 -0.041 0.000 0.890 135 L HN 0.325 nan 8.230 nan 0.000 0.431 136 D N -0.913 119.476 120.400 -0.018 0.000 2.178 136 D HA -0.189 4.461 4.640 0.018 0.000 0.201 136 D C 2.171 178.450 176.300 -0.036 0.000 0.980 136 D CA 1.175 55.164 54.000 -0.019 0.000 0.842 136 D CB -0.434 40.356 40.800 -0.017 0.000 0.948 136 D HN 0.397 nan 8.370 nan 0.000 0.472 137 C N 0.053 119.330 119.300 -0.038 0.000 2.486 137 C HA -0.078 4.392 4.460 0.018 0.000 0.279 137 C C 2.640 177.618 174.990 -0.020 0.000 1.302 137 C CA 0.868 59.875 59.018 -0.019 0.000 1.720 137 C CB -1.054 26.725 27.740 0.064 0.000 2.030 137 C HN 0.412 nan 8.230 nan 0.000 0.490 138 H N 1.501 120.468 119.070 -0.172 0.000 2.290 138 H HA -0.197 4.369 4.556 0.018 0.000 0.298 138 H C 2.266 177.551 175.328 -0.071 0.000 1.087 138 H CA 2.615 58.574 56.048 -0.149 0.000 1.291 138 H CB -0.408 29.230 29.762 -0.207 0.000 1.369 138 H HN 0.567 nan 8.280 nan 0.000 0.492 139 K N -0.299 120.019 120.400 -0.137 0.000 2.103 139 K HA -0.106 4.224 4.320 0.018 0.000 0.207 139 K C 2.428 178.942 176.600 -0.143 0.000 1.048 139 K CA 1.456 57.647 56.287 -0.160 0.000 0.930 139 K CB -0.575 31.896 32.500 -0.048 0.000 0.716 139 K HN 0.429 nan 8.250 nan 0.000 0.444 140 G N 1.403 110.145 108.800 -0.097 0.000 2.421 140 G HA2 -0.220 3.751 3.960 0.018 0.000 0.216 140 G HA3 -0.220 3.751 3.960 0.018 0.000 0.216 140 G C 1.494 176.348 174.900 -0.077 0.000 1.171 140 G CA 1.102 46.160 45.100 -0.070 0.000 0.775 140 G HN 0.307 nan 8.290 nan 0.000 0.543 141 I N 1.016 121.531 120.570 -0.091 0.000 2.286 141 I HA -0.155 4.026 4.170 0.018 0.000 0.248 141 I C 2.958 179.010 176.117 -0.109 0.000 1.115 141 I CA 1.437 62.695 61.300 -0.069 0.000 1.392 141 I CB -0.618 37.374 38.000 -0.013 0.000 1.065 141 I HN 0.095 nan 8.210 nan 0.000 0.418 142 T N 1.547 115.975 114.554 -0.210 0.000 2.684 142 T HA -0.146 4.214 4.350 0.018 0.000 0.267 142 T C 1.970 176.610 174.700 -0.100 0.000 1.036 142 T CA 1.304 63.291 62.100 -0.188 0.000 1.148 142 T CB -0.344 68.352 68.868 -0.286 0.000 0.863 142 T HN 0.251 nan 8.240 nan 0.000 0.436 143 L N 0.652 121.822 121.223 -0.088 0.000 2.027 143 L HA -0.052 4.298 4.340 0.018 0.000 0.206 143 L C 3.175 180.022 176.870 -0.039 0.000 1.074 143 L CA 1.203 56.011 54.840 -0.054 0.000 0.745 143 L CB -0.913 41.118 42.059 -0.045 0.000 0.898 143 L HN 0.266 nan 8.230 nan 0.000 0.433 144 A N 0.623 123.419 122.820 -0.039 0.000 1.869 144 A HA -0.251 4.080 4.320 0.018 0.000 0.218 144 A C 2.253 179.822 177.584 -0.025 0.000 1.203 144 A CA 1.809 53.830 52.037 -0.028 0.000 0.638 144 A CB -0.979 18.005 19.000 -0.026 0.000 0.831 144 A HN 0.353 nan 8.150 nan 0.000 0.450 145 L N -1.069 120.137 121.223 -0.028 0.000 1.997 145 L HA -0.328 4.022 4.340 0.018 0.000 0.216 145 L C 3.161 180.020 176.870 -0.018 0.000 1.074 145 L CA 1.635 56.463 54.840 -0.021 0.000 0.763 145 L CB -0.855 41.190 42.059 -0.024 0.000 0.890 145 L HN 0.526 nan 8.230 nan 0.000 0.434 146 A N 0.220 123.026 122.820 -0.024 0.000 1.865 146 A HA -0.243 4.087 4.320 0.018 0.000 0.217 146 A C 1.998 179.574 177.584 -0.014 0.000 1.191 146 A CA 2.071 54.097 52.037 -0.018 0.000 0.623 146 A CB -0.716 18.270 19.000 -0.022 0.000 0.826 146 A HN 0.479 nan 8.150 nan 0.000 0.444 147 N N 0.549 119.239 118.700 -0.016 0.000 2.091 147 N HA -0.195 4.555 4.740 0.018 0.000 0.193 147 N C 1.784 177.287 175.510 -0.011 0.000 1.021 147 N CA 1.800 54.843 53.050 -0.013 0.000 0.862 147 N CB -0.629 37.850 38.487 -0.013 0.000 1.018 147 N HN 0.521 nan 8.380 nan 0.000 0.429 148 A N 0.431 123.244 122.820 -0.011 0.000 1.968 148 A HA -0.016 4.315 4.320 0.018 0.000 0.217 148 A C 2.488 180.068 177.584 -0.007 0.000 1.169 148 A CA 1.028 53.059 52.037 -0.009 0.000 0.638 148 A CB -0.449 18.546 19.000 -0.008 0.000 0.812 148 A HN 0.119 nan 8.150 nan 0.000 0.446 149 V N -0.155 119.754 119.914 -0.007 0.000 2.323 149 V HA -0.176 3.955 4.120 0.018 0.000 0.244 149 V C 2.255 178.346 176.094 -0.006 0.000 1.041 149 V CA 1.759 64.055 62.300 -0.006 0.000 1.025 149 V CB -0.820 30.999 31.823 -0.006 0.000 0.656 149 V HN 0.490 nan 8.190 nan 0.000 0.451 150 R N -0.056 120.440 120.500 -0.006 0.000 2.447 150 R HA -0.055 4.295 4.340 0.018 0.000 0.215 150 R C 1.463 177.760 176.300 -0.005 0.000 1.130 150 R CA 0.697 56.794 56.100 -0.005 0.000 1.075 150 R CB -0.095 30.201 30.300 -0.006 0.000 0.824 150 R HN 0.440 nan 8.270 nan 0.000 0.484 151 R N -1.655 118.842 120.500 -0.005 0.000 2.549 151 R HA 0.105 4.455 4.340 0.018 0.000 0.399 151 R C 0.679 176.977 176.300 -0.004 0.000 0.964 151 R CA 0.551 56.648 56.100 -0.005 0.000 1.173 151 R CB 1.518 31.815 30.300 -0.006 0.000 1.535 151 R HN 0.314 nan 8.270 nan 0.000 0.551 152 G N 1.721 110.519 108.800 -0.004 0.000 2.189 152 G HA2 -0.363 3.607 3.960 0.018 0.000 0.267 152 G HA3 -0.363 3.607 3.960 0.018 0.000 0.267 152 G C 0.944 175.841 174.900 -0.005 0.000 0.975 152 G CA 0.803 45.900 45.100 -0.004 0.000 0.644 152 G HN 0.394 nan 8.290 nan 0.000 0.537 153 Q N -0.875 118.922 119.800 -0.005 0.000 2.187 153 Q HA 0.304 4.654 4.340 0.018 0.000 0.199 153 Q C 1.119 177.116 176.000 -0.005 0.000 0.957 153 Q CA 0.746 56.546 55.803 -0.005 0.000 0.857 153 Q CB 0.469 29.203 28.738 -0.006 0.000 0.929 153 Q HN 0.582 nan 8.270 nan 0.000 0.453 154 L N 1.233 122.453 121.223 -0.005 0.000 2.408 154 L HA 0.433 4.784 4.340 0.018 0.000 0.268 154 L C -2.459 174.409 176.870 -0.004 0.000 0.986 154 L CA -2.474 52.364 54.840 -0.004 0.000 0.820 154 L CB 2.096 44.152 42.059 -0.004 0.000 1.303 154 L HN -0.213 nan 8.230 nan 0.000 0.411 155 P HA -0.087 nan 4.420 nan 0.000 0.261 155 P C 0.023 177.322 177.300 -0.002 0.000 1.158 155 P CA 0.222 63.321 63.100 -0.003 0.000 0.758 155 P CB 0.352 32.050 31.700 -0.003 0.000 0.763 156 G N 2.429 111.227 108.800 -0.002 0.000 2.491 156 G HA2 0.104 4.074 3.960 0.018 0.000 0.242 156 G HA3 0.104 4.074 3.960 0.018 0.000 0.242 156 G C -0.022 174.878 174.900 -0.000 0.000 1.266 156 G CA -0.314 44.785 45.100 -0.001 0.000 0.844 156 G HN 0.561 nan 8.290 nan 0.000 0.571 157 E N -1.681 118.519 120.200 -0.000 0.000 2.238 157 E HA -0.230 4.130 4.350 0.018 0.000 0.219 157 E C 0.510 177.112 176.600 0.003 0.000 1.275 157 E CA 0.371 56.772 56.400 0.001 0.000 0.714 157 E CB -1.040 28.661 29.700 0.002 0.000 1.154 157 E HN 0.550 nan 8.360 nan 0.000 0.363 158 L N -0.098 121.126 121.223 0.002 0.000 2.453 158 L HA 0.237 4.588 4.340 0.018 0.000 0.261 158 L C 0.326 177.200 176.870 0.008 0.000 1.179 158 L CA -0.381 54.462 54.840 0.005 0.000 0.813 158 L CB 0.789 42.850 42.059 0.004 0.000 1.110 158 L HN -0.054 nan 8.230 nan 0.000 0.466 159 D N 2.570 122.977 120.400 0.012 0.000 2.352 159 D HA 0.234 4.885 4.640 0.018 0.000 0.245 159 D C 0.718 177.030 176.300 0.021 0.000 1.224 159 D CA 0.608 54.619 54.000 0.018 0.000 0.879 159 D CB 1.619 42.433 40.800 0.023 0.000 1.057 159 D HN 0.742 nan 8.370 nan 0.000 0.491 160 A N 5.169 127.998 122.820 0.014 0.000 1.837 160 A HA -0.224 4.107 4.320 0.018 0.000 0.216 160 A C 1.925 179.523 177.584 0.024 0.000 1.210 160 A CA 1.198 53.237 52.037 0.004 0.000 0.632 160 A CB -0.445 18.547 19.000 -0.013 0.000 0.843 160 A HN 0.638 nan 8.150 nan 0.000 0.448 161 E N -0.356 119.872 120.200 0.047 0.000 2.068 161 E HA -0.262 4.099 4.350 0.018 0.000 0.207 161 E C 2.206 178.912 176.600 0.177 0.000 1.032 161 E CA 1.834 58.316 56.400 0.137 0.000 0.839 161 E CB -0.439 29.337 29.700 0.127 0.000 0.758 161 E HN 0.609 nan 8.360 nan 0.000 0.457 162 R N -0.017 120.543 120.500 0.101 0.000 2.090 162 R HA 0.001 4.352 4.340 0.018 0.000 0.228 162 R C 2.392 178.748 176.300 0.093 0.000 1.110 162 R CA 0.978 57.130 56.100 0.087 0.000 0.973 162 R CB -0.266 30.067 30.300 0.055 0.000 0.869 162 R HN 0.141 nan 8.270 nan 0.000 0.440 163 A N 1.327 124.191 122.820 0.073 0.000 1.902 163 A HA -0.131 4.199 4.320 0.018 0.000 0.217 163 A C 2.367 180.007 177.584 0.093 0.000 1.181 163 A CA 1.679 53.755 52.037 0.065 0.000 0.623 163 A CB -0.619 18.405 19.000 0.039 0.000 0.818 163 A HN 0.391 nan 8.150 nan 0.000 0.443 164 A N -0.504 122.373 122.820 0.096 0.000 1.892 164 A HA -0.085 4.245 4.320 0.018 0.000 0.218 164 A C 2.252 179.974 177.584 0.230 0.000 1.188 164 A CA 2.052 54.158 52.037 0.115 0.000 0.631 164 A CB -1.062 17.925 19.000 -0.022 0.000 0.822 164 A HN 0.438 nan 8.150 nan 0.000 0.447 165 V N -0.283 119.779 119.914 0.247 0.000 2.358 165 V HA -0.218 3.912 4.120 0.018 0.000 0.246 165 V C 3.051 179.276 176.094 0.218 0.000 1.047 165 V CA 1.881 64.306 62.300 0.210 0.000 1.035 165 V CB -1.221 30.662 31.823 0.100 0.000 0.658 165 V HN 0.636 nan 8.190 nan 0.000 0.452 166 A N -0.498 122.423 122.820 0.169 0.000 1.933 166 A HA -0.281 4.050 4.320 0.018 0.000 0.218 166 A C 2.150 179.858 177.584 0.207 0.000 1.175 166 A CA 2.476 54.607 52.037 0.157 0.000 0.628 166 A CB -0.507 18.553 19.000 0.101 0.000 0.814 166 A HN 0.492 nan 8.150 nan 0.000 0.444 167 M N -1.552 118.172 119.600 0.207 0.000 2.064 167 M HA 0.003 4.494 4.480 0.018 0.000 0.260 167 M C 1.851 178.330 176.300 0.298 0.000 1.073 167 M CA 1.768 57.209 55.300 0.235 0.000 1.124 167 M CB -0.816 31.888 32.600 0.173 0.000 1.326 167 M HN 0.366 nan 8.290 nan 0.000 0.410 168 F N 0.739 120.774 119.950 0.142 0.000 2.063 168 F HA -0.267 4.270 4.527 0.017 0.000 0.298 168 F C 2.184 178.058 175.800 0.123 0.000 1.109 168 F CA 2.429 60.501 58.000 0.120 0.000 1.212 168 F CB -0.936 38.129 39.000 0.109 0.000 0.973 168 F HN 0.285 nan 8.300 nan 0.000 0.480 169 A N -0.645 122.361 122.820 0.310 0.000 1.892 169 A HA -0.323 4.007 4.320 0.018 0.000 0.218 169 A C 2.118 179.771 177.584 0.115 0.000 1.188 169 A CA 1.997 54.152 52.037 0.197 0.000 0.631 169 A CB -1.800 17.321 19.000 0.201 0.000 0.822 169 A HN 0.671 nan 8.150 nan 0.000 0.447 170 Y N 0.491 120.832 120.300 0.067 0.000 2.224 170 Y HA -0.133 4.428 4.550 0.018 0.000 0.289 170 Y C 2.204 178.138 175.900 0.058 0.000 1.146 170 Y CA 1.888 60.029 58.100 0.069 0.000 1.182 170 Y CB -0.275 38.243 38.460 0.097 0.000 0.983 170 Y HN 0.061 nan 8.280 nan 0.000 0.524 171 V N 0.360 120.202 119.914 -0.120 0.000 2.346 171 V HA -0.216 3.915 4.120 0.018 0.000 0.244 171 V C 2.050 178.030 176.094 -0.189 0.000 1.037 171 V CA 2.010 64.220 62.300 -0.150 0.000 1.029 171 V CB -0.850 30.974 31.823 0.002 0.000 0.663 171 V HN 0.384 nan 8.190 nan 0.000 0.454 172 D N 0.836 121.047 120.400 -0.315 0.000 2.116 172 D HA -0.178 4.473 4.640 0.018 0.000 0.193 172 D C 2.149 178.359 176.300 -0.149 0.000 0.998 172 D CA 1.858 55.682 54.000 -0.294 0.000 0.836 172 D CB -0.446 40.090 40.800 -0.440 0.000 0.951 172 D HN 0.358 nan 8.370 nan 0.000 0.449 173 G N -0.289 108.423 108.800 -0.146 0.000 2.422 173 G HA2 -0.188 3.782 3.960 0.018 0.000 0.218 173 G HA3 -0.188 3.782 3.960 0.018 0.000 0.218 173 G C 1.489 176.304 174.900 -0.141 0.000 1.140 173 G CA 0.749 45.789 45.100 -0.101 0.000 0.775 173 G HN 0.322 nan 8.290 nan 0.000 0.545 174 L N 0.802 121.861 121.223 -0.274 0.000 2.027 174 L HA 0.159 4.510 4.340 0.018 0.000 0.206 174 L C 2.692 179.442 176.870 -0.199 0.000 1.074 174 L CA 1.232 55.858 54.840 -0.358 0.000 0.745 174 L CB -0.518 41.145 42.059 -0.661 0.000 0.898 174 L HN 0.237 nan 8.230 nan 0.000 0.433 175 I N -0.515 120.001 120.570 -0.090 0.000 2.151 175 I HA -0.357 3.824 4.170 0.018 0.000 0.243 175 I C 2.725 178.922 176.117 0.132 0.000 1.080 175 I CA 1.745 63.075 61.300 0.050 0.000 1.339 175 I CB -0.391 37.676 38.000 0.112 0.000 1.039 175 I HN 0.309 nan 8.210 nan 0.000 0.409 176 R N 0.570 121.155 120.500 0.142 0.000 2.148 176 R HA -0.141 4.209 4.340 0.018 0.000 0.227 176 R C 2.500 178.893 176.300 0.154 0.000 1.103 176 R CA 0.990 57.213 56.100 0.205 0.000 0.983 176 R CB -0.077 30.306 30.300 0.139 0.000 0.874 176 R HN 0.176 nan 8.270 nan 0.000 0.451 177 R N -0.406 120.128 120.500 0.057 0.000 2.093 177 R HA -0.139 4.211 4.340 0.018 0.000 0.224 177 R C 1.672 177.980 176.300 0.014 0.000 1.101 177 R CA 1.252 57.357 56.100 0.009 0.000 0.979 177 R CB -0.453 29.806 30.300 -0.068 0.000 0.877 177 R HN 0.372 nan 8.270 nan 0.000 0.441 178 W N 1.073 122.279 121.300 -0.156 0.000 2.418 178 W HA -0.074 4.597 4.660 0.017 0.000 0.292 178 W C 1.598 178.077 176.519 -0.066 0.000 1.213 178 W CA 0.913 58.163 57.345 -0.159 0.000 1.283 178 W CB -0.300 29.025 29.460 -0.224 0.000 1.119 178 W HN -0.033 nan 8.180 nan 0.000 0.542 179 L N 0.383 121.702 121.223 0.160 0.000 2.187 179 L HA -0.210 4.141 4.340 0.018 0.000 0.213 179 L C 2.244 179.117 176.870 0.005 0.000 1.100 179 L CA 0.919 55.798 54.840 0.065 0.000 0.765 179 L CB -0.759 41.410 42.059 0.183 0.000 0.904 179 L HN 0.178 nan 8.230 nan 0.000 0.437 180 L N -0.908 120.320 121.223 0.009 0.000 2.189 180 L HA 0.118 4.468 4.340 0.018 0.000 0.199 180 L C 0.497 177.266 176.870 -0.169 0.000 1.074 180 L CA 1.315 56.110 54.840 -0.076 0.000 0.783 180 L CB 0.347 42.370 42.059 -0.060 0.000 0.955 180 L HN -0.004 nan 8.230 nan 0.000 0.460 181 L N 1.099 122.209 121.223 -0.189 0.000 2.401 181 L HA 0.358 4.709 4.340 0.018 0.000 0.263 181 L C -1.766 174.912 176.870 -0.321 0.000 1.004 181 L CA -1.229 53.485 54.840 -0.211 0.000 0.881 181 L CB 1.393 43.376 42.059 -0.126 0.000 1.219 181 L HN -0.032 nan 8.230 nan 0.000 0.441 182 P HA -0.087 nan 4.420 nan 0.000 0.214 182 P C 0.459 177.606 177.300 -0.255 0.000 1.162 182 P CA 1.040 63.727 63.100 -0.688 0.000 0.871 182 P CB 0.397 31.631 31.700 -0.777 0.000 0.783 183 D N -0.585 119.717 120.400 -0.163 0.000 2.403 183 D HA -0.042 4.609 4.640 0.018 0.000 0.227 183 D C 1.416 177.703 176.300 -0.022 0.000 0.995 183 D CA 0.859 54.825 54.000 -0.058 0.000 0.928 183 D CB -0.480 40.290 40.800 -0.051 0.000 0.887 183 D HN 0.150 nan 8.370 nan 0.000 0.529 184 S N -0.745 114.929 115.700 -0.043 0.000 2.524 184 S HA 0.165 4.645 4.470 0.018 0.000 0.215 184 S C 0.392 175.012 174.600 0.033 0.000 0.986 184 S CA -0.267 57.930 58.200 -0.005 0.000 0.911 184 S CB 1.326 64.508 63.200 -0.029 0.000 0.805 184 S HN -0.034 nan 8.310 nan 0.000 0.501 185 V N 2.541 122.477 119.914 0.037 0.000 2.488 185 V HA 0.268 4.398 4.120 0.018 0.000 0.293 185 V C -1.017 175.170 176.094 0.155 0.000 1.027 185 V CA -0.850 61.478 62.300 0.048 0.000 0.862 185 V CB 1.759 33.496 31.823 -0.144 0.000 1.008 185 V HN 0.081 nan 8.190 nan 0.000 0.428 186 D N 4.052 124.577 120.400 0.208 0.000 2.801 186 D HA 0.058 4.709 4.640 0.018 0.000 0.232 186 D C 1.239 177.654 176.300 0.192 0.000 1.128 186 D CA -0.186 53.936 54.000 0.203 0.000 1.003 186 D CB 0.493 41.400 40.800 0.180 0.000 1.110 186 D HN 0.408 nan 8.370 nan 0.000 0.477 187 L N 2.024 123.279 121.223 0.052 0.000 2.089 187 L HA -0.165 4.185 4.340 0.018 0.000 0.213 187 L C 1.800 178.623 176.870 -0.079 0.000 1.079 187 L CA 1.550 56.274 54.840 -0.193 0.000 0.758 187 L CB -0.545 41.164 42.059 -0.584 0.000 0.891 187 L HN 0.429 nan 8.230 nan 0.000 0.433 188 L N -0.855 120.358 121.223 -0.016 0.000 2.049 188 L HA 0.112 4.463 4.340 0.018 0.000 0.203 188 L C 2.363 179.273 176.870 0.067 0.000 1.074 188 L CA 1.908 56.756 54.840 0.014 0.000 0.749 188 L CB -1.332 40.742 42.059 0.026 0.000 0.907 188 L HN 0.229 nan 8.230 nan 0.000 0.439 189 G N -1.358 107.497 108.800 0.091 0.000 2.479 189 G HA2 -0.198 3.772 3.960 0.018 0.000 0.220 189 G HA3 -0.198 3.772 3.960 0.018 0.000 0.220 189 G C 0.641 175.599 174.900 0.097 0.000 1.115 189 G CA 1.062 46.215 45.100 0.087 0.000 0.757 189 G HN 0.506 nan 8.290 nan 0.000 0.560 190 D N -0.166 120.325 120.400 0.151 0.000 2.720 190 D HA 0.145 4.795 4.640 0.018 0.000 0.285 190 D C 2.249 178.680 176.300 0.218 0.000 1.359 190 D CA -0.114 53.977 54.000 0.150 0.000 0.818 190 D CB 0.756 41.637 40.800 0.134 0.000 1.108 190 D HN 0.183 nan 8.370 nan 0.000 0.474 191 V N -0.534 119.485 119.914 0.173 0.000 2.278 191 V HA -0.322 3.808 4.120 0.018 0.000 0.251 191 V C 2.178 178.390 176.094 0.196 0.000 1.062 191 V CA 1.532 63.946 62.300 0.190 0.000 1.038 191 V CB -0.593 31.324 31.823 0.155 0.000 0.646 191 V HN 0.169 nan 8.190 nan 0.000 0.447 192 E N 0.532 120.804 120.200 0.120 0.000 2.033 192 E HA -0.306 4.054 4.350 0.018 0.000 0.199 192 E C 2.298 178.932 176.600 0.056 0.000 1.011 192 E CA 2.029 58.479 56.400 0.083 0.000 0.815 192 E CB -0.265 29.461 29.700 0.044 0.000 0.755 192 E HN 0.621 nan 8.360 nan 0.000 0.451 193 K N 0.023 120.410 120.400 -0.021 0.000 2.020 193 K HA -0.199 4.132 4.320 0.018 0.000 0.212 193 K C 1.841 178.367 176.600 -0.123 0.000 1.050 193 K CA 1.937 58.133 56.287 -0.151 0.000 0.929 193 K CB -0.317 31.979 32.500 -0.341 0.000 0.714 193 K HN 0.212 nan 8.250 nan 0.000 0.443 194 W N -0.338 120.985 121.300 0.039 0.000 2.363 194 W HA -0.156 4.515 4.660 0.019 0.000 0.296 194 W C 1.934 178.567 176.519 0.190 0.000 1.212 194 W CA 0.378 57.761 57.345 0.064 0.000 1.260 194 W CB -0.400 28.990 29.460 -0.116 0.000 1.131 194 W HN -0.121 nan 8.180 nan 0.000 0.530 195 V N 0.286 120.430 119.914 0.384 0.000 2.323 195 V HA -0.262 3.868 4.120 0.018 0.000 0.244 195 V C 1.755 177.989 176.094 0.234 0.000 1.041 195 V CA 2.075 64.607 62.300 0.388 0.000 1.025 195 V CB -0.735 31.266 31.823 0.296 0.000 0.656 195 V HN 0.063 nan 8.190 nan 0.000 0.451 196 D N -0.355 120.121 120.400 0.127 0.000 2.183 196 D HA -0.103 4.547 4.640 0.018 0.000 0.203 196 D C 2.239 178.537 176.300 -0.003 0.000 0.969 196 D CA 1.444 55.471 54.000 0.045 0.000 0.842 196 D CB -0.354 40.452 40.800 0.010 0.000 0.957 196 D HN 0.360 nan 8.370 nan 0.000 0.484 197 T N 0.405 114.955 114.554 -0.006 0.000 2.624 197 T HA -0.182 4.178 4.350 0.018 0.000 0.268 197 T C 2.000 176.561 174.700 -0.231 0.000 1.041 197 T CA 1.869 63.913 62.100 -0.094 0.000 1.159 197 T CB -0.751 68.094 68.868 -0.038 0.000 0.863 197 T HN 0.298 nan 8.240 nan 0.000 0.434 198 G N 0.881 109.509 108.800 -0.286 0.000 2.418 198 G HA2 -0.124 3.847 3.960 0.018 0.000 0.217 198 G HA3 -0.124 3.847 3.960 0.018 0.000 0.217 198 G C 1.549 176.374 174.900 -0.125 0.000 1.158 198 G CA 0.533 45.386 45.100 -0.411 0.000 0.771 198 G HN 0.448 nan 8.290 nan 0.000 0.545 199 L N 0.517 121.726 121.223 -0.024 0.000 2.017 199 L HA -0.079 4.271 4.340 0.018 0.000 0.208 199 L C 2.579 179.428 176.870 -0.035 0.000 1.073 199 L CA 1.286 56.120 54.840 -0.009 0.000 0.745 199 L CB -0.428 41.640 42.059 0.015 0.000 0.894 199 L HN 0.115 nan 8.230 nan 0.000 0.432 200 D N -0.260 120.109 120.400 -0.052 0.000 2.158 200 D HA -0.272 4.378 4.640 0.018 0.000 0.197 200 D C 2.097 178.361 176.300 -0.060 0.000 0.995 200 D CA 1.517 55.485 54.000 -0.054 0.000 0.846 200 D CB -0.120 40.642 40.800 -0.063 0.000 0.941 200 D HN 0.341 nan 8.370 nan 0.000 0.456 201 M N 0.410 119.956 119.600 -0.090 0.000 2.065 201 M HA -0.177 4.314 4.480 0.018 0.000 0.259 201 M C 2.154 178.430 176.300 -0.041 0.000 1.071 201 M CA 1.402 56.655 55.300 -0.078 0.000 1.109 201 M CB -0.091 32.435 32.600 -0.124 0.000 1.313 201 M HN -0.051 nan 8.290 nan 0.000 0.408 202 L N -0.037 121.167 121.223 -0.032 0.000 2.081 202 L HA -0.230 4.121 4.340 0.018 0.000 0.212 202 L C 2.530 179.395 176.870 -0.008 0.000 1.080 202 L CA 1.972 56.807 54.840 -0.009 0.000 0.754 202 L CB -1.000 41.060 42.059 0.002 0.000 0.893 202 L HN 0.545 nan 8.230 nan 0.000 0.433 203 R N -0.492 120.000 120.500 -0.015 0.000 2.334 203 R HA 0.106 4.456 4.340 0.018 0.000 0.212 203 R C 1.442 177.734 176.300 -0.013 0.000 0.897 203 R CA 0.273 56.366 56.100 -0.012 0.000 1.056 203 R CB 0.150 30.443 30.300 -0.012 0.000 1.046 203 R HN 0.302 nan 8.270 nan 0.000 0.513 204 L N 0.277 121.489 121.223 -0.018 0.000 2.920 204 L HA 0.265 4.616 4.340 0.018 0.000 0.257 204 L C 0.393 177.255 176.870 -0.015 0.000 1.150 204 L CA -0.310 54.520 54.840 -0.017 0.000 0.959 204 L CB 1.267 43.312 42.059 -0.023 0.000 1.321 204 L HN 0.073 nan 8.230 nan 0.000 0.555 205 S N 1.827 117.519 115.700 -0.014 0.000 2.439 205 S HA 0.235 4.715 4.470 0.018 0.000 0.282 205 S C -1.254 173.344 174.600 -0.003 0.000 1.170 205 S CA -1.358 56.836 58.200 -0.009 0.000 1.054 205 S CB 0.890 64.085 63.200 -0.008 0.000 0.956 205 S HN -0.016 nan 8.310 nan 0.000 0.490 206 P HA -0.004 nan 4.420 nan 0.000 0.219 206 P C 1.292 178.595 177.300 0.004 0.000 1.150 206 P CA 1.030 64.130 63.100 0.001 0.000 0.814 206 P CB -0.103 31.597 31.700 0.000 0.000 0.787 207 A N 0.101 122.924 122.820 0.005 0.000 2.076 207 A HA -0.106 4.225 4.320 0.018 0.000 0.220 207 A C 2.201 179.792 177.584 0.013 0.000 1.160 207 A CA 1.083 53.126 52.037 0.009 0.000 0.653 207 A CB -1.555 17.452 19.000 0.011 0.000 0.801 207 A HN 0.177 nan 8.150 nan 0.000 0.455 208 L N -1.050 120.180 121.223 0.012 0.000 2.599 208 L HA 0.067 4.417 4.340 0.018 0.000 0.230 208 L C 1.045 177.923 176.870 0.013 0.000 1.141 208 L CA -0.035 54.814 54.840 0.016 0.000 0.877 208 L CB -0.153 41.914 42.059 0.015 0.000 1.009 208 L HN 0.300 nan 8.230 nan 0.000 0.447 209 R N -0.414 120.092 120.500 0.009 0.000 2.607 209 R HA 0.378 4.729 4.340 0.018 0.000 0.261 209 R C 0.065 176.370 176.300 0.008 0.000 1.051 209 R CA -0.733 55.372 56.100 0.008 0.000 1.110 209 R CB 1.150 31.453 30.300 0.005 0.000 1.158 209 R HN -0.055 nan 8.270 nan 0.000 0.543 210 K N 0.000 120.404 120.400 0.007 0.000 2.780 210 K HA 0.000 4.331 4.320 0.018 0.000 0.191 210 K CA 0.000 56.291 56.287 0.007 0.000 0.838 210 K CB 0.000 32.504 32.500 0.006 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543