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 2e20_1_A DATA FIRST_RESID 4 DATA SEQUENCE FPVVLVINCG SSSIKFSVLD VATCDVLMAG IADGMNTENA FLSINGDKPI DATA SEQUENCE NLAHSNYEDA LKAIAFELEK RDLTDSVALI GHRIAHGGEL FTQSVIITDE DATA SEQUENCE IIDNIRRVSP LAPLHNYANL SGIDAARHLF PAVRQVAVFD TSFHQTLAPE DATA SEQUENCE AYLYGLPWEY FSSLGVRRYG FHGTSHRYVS RRAYELLDLD EKDSGLIVAH DATA SEQUENCE LGNGASICAV RNGQSVDTSM GMTPLEGLMM GTRSGDVDFG AMAWIAKETG DATA SEQUENCE QTLSDLERVV NKESGLLGIS GLSSDLRVLE KAWHEGHERA RLAIKTFVHR DATA SEQUENCE IARHIAGHAA SLHRLDGIIF TGGIGENSVL IRQLVIEHLG VLGLTLDVEM DATA SEQUENCE NKQPNSHGER IISANPSQVI CAVIPTNEEK MIALDAIHLG NVKA 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.806 175.800 0.010 0.000 0.967 4 F CA 0.000 58.006 58.000 0.010 0.000 1.383 4 F CB 0.000 39.006 39.000 0.010 0.000 1.145 5 P HA 0.570 nan 4.420 nan 0.000 0.272 5 P C -0.177 177.124 177.300 0.003 0.000 1.223 5 P CA 0.404 63.509 63.100 0.008 0.000 0.784 5 P CB 2.438 34.141 31.700 0.006 0.000 0.923 6 V N -0.339 119.574 119.914 -0.001 0.000 3.126 6 V HA 0.711 4.833 4.120 0.002 0.000 0.314 6 V C -0.625 175.451 176.094 -0.030 0.000 1.138 6 V CA -0.983 61.310 62.300 -0.011 0.000 1.034 6 V CB 1.989 33.810 31.823 -0.004 0.000 1.075 6 V HN 0.275 nan 8.190 nan 0.000 0.442 7 V N 2.606 122.495 119.914 -0.042 0.000 2.495 7 V HA 0.524 4.645 4.120 0.002 0.000 0.298 7 V C -0.441 175.599 176.094 -0.089 0.000 1.031 7 V CA -0.465 61.792 62.300 -0.071 0.000 0.871 7 V CB 1.352 33.138 31.823 -0.062 0.000 0.988 7 V HN 0.914 nan 8.190 nan 0.000 0.432 8 L N 6.611 127.744 121.223 -0.150 0.000 2.257 8 L HA 0.618 4.959 4.340 0.002 0.000 0.290 8 L C -0.348 176.409 176.870 -0.188 0.000 1.044 8 L CA 0.284 55.024 54.840 -0.166 0.000 0.810 8 L CB 1.255 43.129 42.059 -0.308 0.000 1.193 8 L HN 0.464 nan 8.230 nan 0.000 0.425 9 V N 6.853 126.698 119.914 -0.115 0.000 2.472 9 V HA 0.512 4.634 4.120 0.002 0.000 0.290 9 V C 0.176 176.209 176.094 -0.102 0.000 1.037 9 V CA -0.406 61.812 62.300 -0.137 0.000 0.908 9 V CB 1.556 33.317 31.823 -0.103 0.000 0.985 9 V HN 0.638 nan 8.190 nan 0.000 0.454 10 I N 3.901 124.367 120.570 -0.173 0.000 2.533 10 I HA 0.437 4.608 4.170 0.002 0.000 0.290 10 I C -0.725 175.356 176.117 -0.060 0.000 1.056 10 I CA -0.533 60.705 61.300 -0.104 0.000 1.057 10 I CB 2.215 40.089 38.000 -0.210 0.000 1.240 10 I HN 0.531 nan 8.210 nan 0.000 0.423 11 N N 5.265 123.966 118.700 0.002 0.000 2.524 11 N HA 0.247 4.988 4.740 0.002 0.000 0.261 11 N C -1.276 174.263 175.510 0.050 0.000 0.998 11 N CA -0.330 52.729 53.050 0.014 0.000 0.915 11 N CB 1.636 40.128 38.487 0.008 0.000 1.187 11 N HN 0.632 nan 8.380 nan 0.000 0.507 12 C N 4.435 123.762 119.300 0.046 0.000 2.250 12 C HA 0.706 5.167 4.460 0.002 0.000 0.380 12 C C 1.240 176.257 174.990 0.045 0.000 1.075 12 C CA -0.463 58.591 59.018 0.061 0.000 1.577 12 C CB -2.029 25.716 27.740 0.009 0.000 1.608 12 C HN 0.731 nan 8.230 nan 0.000 0.477 13 G N 2.147 111.007 108.800 0.100 0.000 2.583 13 G HA2 0.245 4.206 3.960 0.002 0.000 0.275 13 G HA3 0.245 4.206 3.960 0.002 0.000 0.275 13 G C 1.250 176.218 174.900 0.114 0.000 1.342 13 G CA 0.489 45.649 45.100 0.099 0.000 1.030 13 G HN 0.942 nan 8.290 nan 0.000 0.520 14 S N -1.749 113.963 115.700 0.020 0.000 2.402 14 S HA -0.102 4.369 4.470 0.002 0.000 0.229 14 S C 1.755 176.412 174.600 0.095 0.000 1.021 14 S CA 1.758 59.945 58.200 -0.021 0.000 0.974 14 S CB -0.185 62.859 63.200 -0.259 0.000 0.800 14 S HN 1.295 nan 8.310 nan 0.000 0.484 15 S N -0.004 115.734 115.700 0.063 0.000 2.937 15 S HA 0.500 4.971 4.470 0.002 0.000 0.252 15 S C -0.007 174.579 174.600 -0.022 0.000 1.022 15 S CA 0.094 58.297 58.200 0.004 0.000 1.079 15 S CB 0.058 63.251 63.200 -0.012 0.000 1.035 15 S HN 0.919 nan 8.310 nan 0.000 0.594 16 S N 0.572 116.300 115.700 0.046 0.000 2.587 16 S HA 0.679 5.150 4.470 0.002 0.000 0.269 16 S C -1.417 173.246 174.600 0.105 0.000 1.154 16 S CA -1.013 57.198 58.200 0.017 0.000 0.824 16 S CB 0.625 63.820 63.200 -0.008 0.000 1.118 16 S HN 0.312 nan 8.310 nan 0.000 0.462 17 I N 1.506 122.127 120.570 0.086 0.000 2.466 17 I HA 0.338 4.510 4.170 0.002 0.000 0.279 17 I C -0.382 175.824 176.117 0.149 0.000 1.033 17 I CA -0.599 60.781 61.300 0.135 0.000 1.123 17 I CB 1.587 39.679 38.000 0.153 0.000 1.237 17 I HN 0.532 nan 8.210 nan 0.000 0.460 18 K N 6.686 127.148 120.400 0.104 0.000 2.249 18 K HA 0.546 4.867 4.320 0.002 0.000 0.280 18 K C -0.738 175.941 176.600 0.132 0.000 1.033 18 K CA -0.197 56.129 56.287 0.065 0.000 0.946 18 K CB 1.121 33.620 32.500 -0.002 0.000 1.005 18 K HN 0.456 nan 8.250 nan 0.000 0.469 19 F N -1.759 118.168 119.950 -0.039 0.000 2.626 19 F HA 0.685 5.213 4.527 0.002 0.000 0.311 19 F C -0.939 174.826 175.800 -0.058 0.000 1.088 19 F CA -0.829 57.136 58.000 -0.059 0.000 0.949 19 F CB 1.820 40.787 39.000 -0.055 0.000 1.322 19 F HN 0.275 nan 8.300 nan 0.000 0.461 20 S N 0.786 116.502 115.700 0.027 0.000 2.537 20 S HA 0.674 5.145 4.470 0.002 0.000 0.270 20 S C -1.658 172.975 174.600 0.056 0.000 1.142 20 S CA -0.820 57.341 58.200 -0.064 0.000 0.870 20 S CB 1.991 65.121 63.200 -0.116 0.000 1.112 20 S HN 0.649 nan 8.310 nan 0.000 0.466 21 V N 3.047 122.989 119.914 0.045 0.000 2.350 21 V HA 0.489 4.611 4.120 0.002 0.000 0.285 21 V C -1.078 175.013 176.094 -0.005 0.000 1.014 21 V CA -0.503 61.817 62.300 0.034 0.000 0.831 21 V CB 0.800 32.667 31.823 0.072 0.000 1.000 21 V HN 0.651 nan 8.190 nan 0.000 0.433 22 L N 3.721 124.931 121.223 -0.023 0.000 2.325 22 L HA 0.535 4.876 4.340 0.002 0.000 0.278 22 L C 0.032 176.891 176.870 -0.018 0.000 1.023 22 L CA -0.194 54.630 54.840 -0.027 0.000 0.811 22 L CB 1.560 43.594 42.059 -0.040 0.000 1.249 22 L HN 0.623 nan 8.230 nan 0.000 0.431 23 D N 0.919 121.312 120.400 -0.012 0.000 2.350 23 D HA 0.131 4.773 4.640 0.002 0.000 0.249 23 D C 0.826 177.123 176.300 -0.006 0.000 1.119 23 D CA -0.058 53.939 54.000 -0.006 0.000 0.886 23 D CB 1.420 42.219 40.800 -0.002 0.000 1.195 23 D HN 0.256 nan 8.370 nan 0.000 0.437 24 V N 3.929 123.841 119.914 -0.003 0.000 2.427 24 V HA -0.152 3.969 4.120 0.002 0.000 0.248 24 V C 2.179 178.276 176.094 0.005 0.000 1.051 24 V CA 2.095 64.395 62.300 -0.000 0.000 1.048 24 V CB -0.693 31.131 31.823 0.001 0.000 0.666 24 V HN 0.768 nan 8.190 nan 0.000 0.456 25 A N 0.208 123.031 122.820 0.005 0.000 1.968 25 A HA -0.142 4.179 4.320 0.002 0.000 0.217 25 A C 2.292 179.881 177.584 0.009 0.000 1.169 25 A CA 2.238 54.280 52.037 0.008 0.000 0.638 25 A CB -0.443 18.561 19.000 0.007 0.000 0.812 25 A HN 0.625 nan 8.150 nan 0.000 0.446 26 T N -8.002 106.556 114.554 0.006 0.000 2.975 26 T HA 0.172 4.523 4.350 0.002 0.000 0.261 26 T C 0.671 175.374 174.700 0.006 0.000 0.984 26 T CA 0.663 62.767 62.100 0.007 0.000 0.911 26 T CB -0.468 68.403 68.868 0.004 0.000 1.127 26 T HN 0.718 nan 8.240 nan 0.000 0.514 27 C N 2.316 121.616 119.300 0.001 0.000 4.392 27 C HA -0.126 4.336 4.460 0.002 0.000 0.280 27 C C 0.138 175.118 174.990 -0.017 0.000 1.381 27 C CA 0.320 59.334 59.018 -0.007 0.000 1.871 27 C CB -2.426 25.314 27.740 0.002 0.000 1.323 27 C HN 0.658 nan 8.230 nan 0.000 0.772 28 D N 0.210 120.602 120.400 -0.013 0.000 2.341 28 D HA 0.352 4.993 4.640 0.002 0.000 0.245 28 D C 0.271 176.556 176.300 -0.025 0.000 1.106 28 D CA 0.107 54.096 54.000 -0.018 0.000 0.905 28 D CB 1.242 42.035 40.800 -0.012 0.000 1.202 28 D HN 0.217 nan 8.370 nan 0.000 0.426 29 V N 3.547 123.441 119.914 -0.034 0.000 2.470 29 V HA 0.006 4.128 4.120 0.002 0.000 0.276 29 V C 1.489 177.567 176.094 -0.026 0.000 1.040 29 V CA 0.098 62.374 62.300 -0.039 0.000 1.008 29 V CB 0.654 32.442 31.823 -0.059 0.000 0.990 29 V HN 0.421 nan 8.190 nan 0.000 0.477 30 L N 3.958 125.172 121.223 -0.015 0.000 2.408 30 L HA 0.387 4.729 4.340 0.002 0.000 0.215 30 L C 0.618 177.491 176.870 0.005 0.000 1.081 30 L CA 0.720 55.560 54.840 -0.001 0.000 0.840 30 L CB 0.131 42.196 42.059 0.010 0.000 1.002 30 L HN 0.577 nan 8.230 nan 0.000 0.468 31 M N -0.398 119.204 119.600 0.004 0.000 2.465 31 M HA 0.661 5.143 4.480 0.002 0.000 0.284 31 M C -2.101 174.150 176.300 -0.082 0.000 1.212 31 M CA -0.417 54.890 55.300 0.011 0.000 0.910 31 M CB 2.768 35.435 32.600 0.112 0.000 1.725 31 M HN -0.076 nan 8.290 nan 0.000 0.477 32 A N 1.929 124.622 122.820 -0.211 0.000 2.593 32 A HA 1.064 5.385 4.320 0.002 0.000 0.290 32 A C -0.775 176.358 177.584 -0.752 0.000 1.126 32 A CA -0.061 51.673 52.037 -0.505 0.000 0.695 32 A CB 1.879 20.696 19.000 -0.305 0.000 1.290 32 A HN 1.252 nan 8.150 nan 0.000 0.414 33 G N -1.194 106.963 108.800 -1.072 0.000 2.322 33 G HA2 0.559 4.520 3.960 0.002 0.000 0.295 33 G HA3 0.559 4.520 3.960 0.002 0.000 0.295 33 G C -1.955 172.698 174.900 -0.412 0.000 1.369 33 G CA 0.126 44.810 45.100 -0.692 0.000 0.821 33 G HN 1.663 nan 8.290 nan 0.000 0.536 34 I N 0.411 120.962 120.570 -0.032 0.000 2.590 34 I HA 0.623 4.794 4.170 0.002 0.000 0.283 34 I C 0.145 176.288 176.117 0.042 0.000 1.154 34 I CA -0.827 60.494 61.300 0.035 0.000 1.067 34 I CB 1.187 39.175 38.000 -0.020 0.000 1.243 34 I HN 1.027 nan 8.210 nan 0.000 0.451 35 A N 5.673 128.537 122.820 0.073 0.000 2.450 35 A HA 0.490 4.812 4.320 0.002 0.000 0.255 35 A C -0.633 176.821 177.584 -0.216 0.000 1.096 35 A CA 0.157 52.150 52.037 -0.073 0.000 0.778 35 A CB 0.354 19.345 19.000 -0.015 0.000 1.031 35 A HN 0.745 nan 8.150 nan 0.000 0.494 36 D N 0.711 120.813 120.400 -0.498 0.000 2.596 36 D HA 0.510 5.151 4.640 0.002 0.000 0.234 36 D C 0.412 176.379 176.300 -0.555 0.000 1.181 36 D CA 0.810 54.473 54.000 -0.562 0.000 0.856 36 D CB 1.772 42.117 40.800 -0.758 0.000 1.498 36 D HN 1.340 nan 8.370 nan 0.000 0.446 37 G N 2.122 110.751 108.800 -0.284 0.000 2.256 37 G HA2 -0.203 3.759 3.960 0.002 0.000 0.272 37 G HA3 -0.203 3.759 3.960 0.002 0.000 0.272 37 G C 0.371 175.181 174.900 -0.151 0.000 1.076 37 G CA 0.125 45.138 45.100 -0.145 0.000 0.882 37 G HN 0.275 nan 8.290 nan 0.000 0.497 38 M N 0.059 119.545 119.600 -0.190 0.000 2.243 38 M HA 0.389 4.870 4.480 0.002 0.000 0.341 38 M C 1.549 177.707 176.300 -0.237 0.000 1.130 38 M CA 1.127 56.261 55.300 -0.277 0.000 1.162 38 M CB -0.810 31.532 32.600 -0.430 0.000 1.497 38 M HN 1.610 nan 8.290 nan 0.000 0.456 39 N N -0.497 118.047 118.700 -0.260 0.000 2.741 39 N HA -0.141 4.600 4.740 0.002 0.000 0.251 39 N C 0.187 175.646 175.510 -0.085 0.000 1.112 39 N CA 1.600 54.556 53.050 -0.157 0.000 0.750 39 N CB -2.563 35.849 38.487 -0.125 0.000 1.119 39 N HN 1.181 nan 8.380 nan 0.000 0.561 40 T N -4.113 110.395 114.554 -0.077 0.000 2.907 40 T HA 0.927 5.279 4.350 0.002 0.000 0.290 40 T C 1.185 175.872 174.700 -0.021 0.000 1.066 40 T CA 1.308 63.385 62.100 -0.037 0.000 1.012 40 T CB 0.323 69.176 68.868 -0.026 0.000 1.184 40 T HN 1.378 nan 8.240 nan 0.000 0.522 41 E N -0.124 120.074 120.200 -0.002 0.000 2.072 41 E HA 0.098 4.449 4.350 0.002 0.000 0.191 41 E C 1.307 177.921 176.600 0.024 0.000 0.985 41 E CA 1.468 57.872 56.400 0.008 0.000 0.801 41 E CB -1.220 28.487 29.700 0.010 0.000 0.750 41 E HN 1.173 nan 8.360 nan 0.000 0.452 42 N N 0.318 119.044 118.700 0.043 0.000 2.918 42 N HA 0.639 5.380 4.740 0.002 0.000 0.247 42 N C -0.212 175.380 175.510 0.137 0.000 1.117 42 N CA 0.290 53.394 53.050 0.090 0.000 1.005 42 N CB 0.688 39.232 38.487 0.096 0.000 1.297 42 N HN 0.781 nan 8.380 nan 0.000 0.513 43 A N 1.315 124.193 122.820 0.096 0.000 2.304 43 A HA 0.906 5.228 4.320 0.002 0.000 0.323 43 A C -0.362 177.300 177.584 0.130 0.000 1.195 43 A CA -0.609 51.449 52.037 0.035 0.000 0.826 43 A CB 0.112 19.083 19.000 -0.049 0.000 1.184 43 A HN 1.131 nan 8.150 nan 0.000 0.496 44 F N 0.168 120.116 119.950 -0.002 0.000 2.650 44 F HA 0.795 5.323 4.527 0.002 0.000 0.320 44 F C -1.273 174.543 175.800 0.027 0.000 1.091 44 F CA -1.454 56.552 58.000 0.010 0.000 0.962 44 F CB 1.779 40.785 39.000 0.010 0.000 1.363 44 F HN 0.441 nan 8.300 nan 0.000 0.482 45 L N 2.719 124.094 121.223 0.253 0.000 2.485 45 L HA 0.505 4.846 4.340 0.002 0.000 0.260 45 L C -0.919 176.098 176.870 0.245 0.000 0.998 45 L CA -0.420 54.517 54.840 0.162 0.000 0.883 45 L CB 1.386 43.512 42.059 0.112 0.000 1.196 45 L HN 0.874 nan 8.230 nan 0.000 0.443 46 S N 5.016 120.875 115.700 0.264 0.000 2.543 46 S HA 0.498 4.970 4.470 0.002 0.000 0.299 46 S C -0.080 174.600 174.600 0.132 0.000 1.125 46 S CA -0.664 57.664 58.200 0.214 0.000 1.098 46 S CB 0.124 63.479 63.200 0.258 0.000 1.063 46 S HN 0.512 nan 8.310 nan 0.000 0.493 47 I N 3.584 124.234 120.570 0.132 0.000 2.452 47 I HA 0.109 4.280 4.170 0.002 0.000 0.287 47 I C 0.271 176.407 176.117 0.032 0.000 1.079 47 I CA -0.308 61.048 61.300 0.094 0.000 1.387 47 I CB -0.059 38.038 38.000 0.161 0.000 1.404 47 I HN 0.683 nan 8.210 nan 0.000 0.522 48 N N 4.538 123.221 118.700 -0.028 0.000 2.708 48 N HA -0.195 4.546 4.740 0.002 0.000 0.251 48 N C 0.879 176.384 175.510 -0.008 0.000 1.123 48 N CA 1.116 54.148 53.050 -0.029 0.000 0.739 48 N CB -1.498 36.980 38.487 -0.015 0.000 1.113 48 N HN 1.113 nan 8.380 nan 0.000 0.561 49 G N 0.732 109.538 108.800 0.010 0.000 2.366 49 G HA2 -0.283 3.679 3.960 0.002 0.000 0.299 49 G HA3 -0.283 3.679 3.960 0.002 0.000 0.299 49 G C 0.508 175.417 174.900 0.016 0.000 1.020 49 G CA 1.339 46.451 45.100 0.021 0.000 1.026 49 G HN 0.805 nan 8.290 nan 0.000 0.512 50 D N -1.794 118.622 120.400 0.026 0.000 2.531 50 D HA 0.429 5.070 4.640 0.002 0.000 0.263 50 D C 1.242 177.555 176.300 0.021 0.000 1.057 50 D CA 1.488 55.500 54.000 0.020 0.000 0.909 50 D CB 0.079 40.891 40.800 0.021 0.000 1.236 50 D HN 1.096 nan 8.370 nan 0.000 0.494 51 K N 0.727 121.149 120.400 0.036 0.000 2.984 51 K HA 0.471 4.792 4.320 0.002 0.000 0.211 51 K C -2.796 173.835 176.600 0.052 0.000 1.174 51 K CA -1.274 55.033 56.287 0.033 0.000 0.978 51 K CB 0.191 32.711 32.500 0.034 0.000 1.212 51 K HN -0.029 nan 8.250 nan 0.000 0.589 52 P HA 0.020 nan 4.420 nan 0.000 0.221 52 P C 0.326 177.665 177.300 0.066 0.000 1.287 52 P CA 0.406 63.536 63.100 0.050 0.000 1.317 52 P CB -0.703 30.921 31.700 -0.128 0.000 1.721 53 I N 0.111 120.753 120.570 0.120 0.000 2.517 53 I HA 0.327 4.499 4.170 0.002 0.000 0.285 53 I C 1.035 177.233 176.117 0.135 0.000 1.106 53 I CA -0.452 60.907 61.300 0.098 0.000 1.402 53 I CB -1.215 36.837 38.000 0.086 0.000 1.399 53 I HN 0.411 nan 8.210 nan 0.000 0.535 54 N N 3.208 121.965 118.700 0.095 0.000 2.492 54 N HA 0.765 5.506 4.740 0.002 0.000 0.262 54 N C -0.092 175.469 175.510 0.086 0.000 1.202 54 N CA 0.445 53.560 53.050 0.108 0.000 0.926 54 N CB 1.119 39.642 38.487 0.060 0.000 1.078 54 N HN 2.422 nan 8.380 nan 0.000 0.454 55 L N 0.175 121.451 121.223 0.089 0.000 2.980 55 L HA 0.866 5.207 4.340 0.002 0.000 0.314 55 L C 0.979 177.867 176.870 0.029 0.000 1.303 55 L CA -0.232 54.635 54.840 0.045 0.000 0.785 55 L CB -0.923 41.155 42.059 0.031 0.000 1.190 55 L HN 1.373 nan 8.230 nan 0.000 0.567 56 A N -0.615 122.226 122.820 0.036 0.000 2.565 56 A HA 0.474 4.796 4.320 0.002 0.000 0.237 56 A C 1.336 178.923 177.584 0.005 0.000 1.053 56 A CA 1.618 53.671 52.037 0.026 0.000 0.755 56 A CB -1.097 17.918 19.000 0.025 0.000 0.980 56 A HN 2.632 nan 8.150 nan 0.000 0.506 57 H N -1.088 117.979 119.070 -0.005 0.000 2.740 57 H HA 0.236 4.793 4.556 0.002 0.000 0.327 57 H C 0.330 175.642 175.328 -0.026 0.000 1.077 57 H CA 1.242 57.279 56.048 -0.017 0.000 1.088 57 H CB -1.943 27.814 29.762 -0.009 0.000 1.619 57 H HN 2.569 nan 8.280 nan 0.000 0.386 58 S N 1.617 117.288 115.700 -0.048 0.000 2.538 58 S HA 0.695 5.166 4.470 0.002 0.000 0.288 58 S C 0.403 174.943 174.600 -0.099 0.000 1.108 58 S CA -0.324 57.843 58.200 -0.054 0.000 0.971 58 S CB 0.928 64.100 63.200 -0.047 0.000 1.041 58 S HN 1.507 nan 8.310 nan 0.000 0.483 59 N N 0.134 118.792 118.700 -0.071 0.000 2.322 59 N HA 0.271 5.012 4.740 0.002 0.000 0.270 59 N C 0.374 175.823 175.510 -0.101 0.000 1.286 59 N CA -0.193 52.804 53.050 -0.088 0.000 0.948 59 N CB -0.298 38.194 38.487 0.007 0.000 1.164 59 N HN 0.571 nan 8.380 nan 0.000 0.551 60 Y N -1.799 118.503 120.300 0.003 0.000 2.274 60 Y HA -0.107 4.444 4.550 0.002 0.000 0.290 60 Y C 2.388 178.293 175.900 0.009 0.000 1.145 60 Y CA 1.518 59.620 58.100 0.003 0.000 1.203 60 Y CB -0.037 38.427 38.460 0.006 0.000 0.984 60 Y HN 0.732 nan 8.280 nan 0.000 0.533 61 E N 0.057 120.353 120.200 0.161 0.000 2.158 61 E HA -0.159 4.192 4.350 0.002 0.000 0.191 61 E C 1.399 178.041 176.600 0.070 0.000 0.982 61 E CA 1.063 57.531 56.400 0.113 0.000 0.823 61 E CB 0.080 29.855 29.700 0.124 0.000 0.766 61 E HN 0.370 nan 8.360 nan 0.000 0.468 62 D N 0.558 120.984 120.400 0.042 0.000 2.097 62 D HA -0.158 4.483 4.640 0.002 0.000 0.195 62 D C 1.869 178.170 176.300 0.003 0.000 0.989 62 D CA 1.387 55.395 54.000 0.014 0.000 0.827 62 D CB -0.369 40.429 40.800 -0.004 0.000 0.966 62 D HN 0.292 nan 8.370 nan 0.000 0.456 63 A N 0.763 123.580 122.820 -0.005 0.000 1.883 63 A HA -0.155 4.166 4.320 0.002 0.000 0.217 63 A C 2.402 179.975 177.584 -0.018 0.000 1.186 63 A CA 1.138 53.166 52.037 -0.015 0.000 0.624 63 A CB -0.843 18.144 19.000 -0.022 0.000 0.822 63 A HN 0.209 nan 8.150 nan 0.000 0.444 64 L N -0.886 120.344 121.223 0.012 0.000 2.179 64 L HA -0.098 4.243 4.340 0.002 0.000 0.208 64 L C 3.148 180.022 176.870 0.005 0.000 1.096 64 L CA 1.388 56.229 54.840 0.002 0.000 0.779 64 L CB -0.350 41.748 42.059 0.065 0.000 0.922 64 L HN 0.490 nan 8.230 nan 0.000 0.443 65 K N 0.238 120.645 120.400 0.011 0.000 2.148 65 K HA -0.001 4.321 4.320 0.002 0.000 0.204 65 K C 2.146 178.731 176.600 -0.026 0.000 1.050 65 K CA 1.274 57.555 56.287 -0.009 0.000 0.942 65 K CB -1.106 31.393 32.500 -0.002 0.000 0.724 65 K HN 0.411 nan 8.250 nan 0.000 0.446 66 A N 1.201 124.006 122.820 -0.025 0.000 1.845 66 A HA -0.040 4.281 4.320 0.002 0.000 0.215 66 A C 2.441 179.993 177.584 -0.053 0.000 1.195 66 A CA 1.701 53.721 52.037 -0.027 0.000 0.616 66 A CB -0.422 18.569 19.000 -0.015 0.000 0.832 66 A HN 0.484 nan 8.150 nan 0.000 0.443 67 I N -0.045 120.457 120.570 -0.114 0.000 2.208 67 I HA -0.318 3.854 4.170 0.002 0.000 0.245 67 I C 2.940 178.972 176.117 -0.142 0.000 1.097 67 I CA 1.105 62.256 61.300 -0.249 0.000 1.363 67 I CB -0.337 37.325 38.000 -0.564 0.000 1.051 67 I HN 0.373 nan 8.210 nan 0.000 0.413 68 A N 0.621 123.413 122.820 -0.046 0.000 1.940 68 A HA -0.233 4.088 4.320 0.002 0.000 0.219 68 A C 2.588 180.166 177.584 -0.011 0.000 1.176 68 A CA 2.305 54.361 52.037 0.032 0.000 0.631 68 A CB -1.573 17.402 19.000 -0.042 0.000 0.814 68 A HN 0.449 nan 8.150 nan 0.000 0.446 69 F N -0.323 119.609 119.950 -0.031 0.000 2.163 69 F HA -0.059 4.469 4.527 0.002 0.000 0.297 69 F C 2.325 178.123 175.800 -0.002 0.000 1.094 69 F CA 1.741 59.728 58.000 -0.022 0.000 1.290 69 F CB -0.807 38.181 39.000 -0.020 0.000 1.017 69 F HN 0.327 nan 8.300 nan 0.000 0.483 70 E N 0.177 120.376 120.200 -0.001 0.000 2.153 70 E HA -0.153 4.198 4.350 0.002 0.000 0.194 70 E C 2.141 178.764 176.600 0.038 0.000 0.988 70 E CA 1.141 57.555 56.400 0.023 0.000 0.811 70 E CB -0.564 29.158 29.700 0.037 0.000 0.746 70 E HN 0.574 nan 8.360 nan 0.000 0.466 71 L N 0.932 122.176 121.223 0.034 0.000 2.093 71 L HA -0.114 4.227 4.340 0.002 0.000 0.208 71 L C 2.318 179.218 176.870 0.050 0.000 1.085 71 L CA 1.458 56.334 54.840 0.059 0.000 0.755 71 L CB -0.547 41.564 42.059 0.087 0.000 0.904 71 L HN 0.134 nan 8.230 nan 0.000 0.435 72 E N 0.126 120.346 120.200 0.033 0.000 2.152 72 E HA -0.199 4.153 4.350 0.002 0.000 0.192 72 E C 2.269 178.879 176.600 0.016 0.000 0.983 72 E CA 1.179 57.590 56.400 0.019 0.000 0.818 72 E CB 0.157 29.854 29.700 -0.005 0.000 0.758 72 E HN 0.450 nan 8.360 nan 0.000 0.467 73 K N 1.113 121.523 120.400 0.018 0.000 2.280 73 K HA -0.084 4.238 4.320 0.002 0.000 0.202 73 K C 1.733 178.347 176.600 0.023 0.000 1.047 73 K CA 1.377 57.675 56.287 0.018 0.000 0.942 73 K CB -0.496 32.016 32.500 0.020 0.000 0.739 73 K HN 0.118 nan 8.250 nan 0.000 0.457 74 R N 0.135 120.653 120.500 0.030 0.000 2.546 74 R HA 0.127 4.469 4.340 0.002 0.000 0.320 74 R C -0.668 175.650 176.300 0.031 0.000 1.021 74 R CA 0.008 56.127 56.100 0.032 0.000 1.088 74 R CB 0.347 30.672 30.300 0.042 0.000 1.278 74 R HN 0.351 nan 8.270 nan 0.000 0.557 75 D N 0.842 121.259 120.400 0.027 0.000 2.792 75 D HA -0.231 4.410 4.640 0.002 0.000 0.231 75 D C 0.626 176.947 176.300 0.035 0.000 1.160 75 D CA 0.832 54.848 54.000 0.027 0.000 0.697 75 D CB -0.765 40.047 40.800 0.021 0.000 1.070 75 D HN 0.389 nan 8.370 nan 0.000 0.426 76 L N -0.515 120.735 121.223 0.045 0.000 2.298 76 L HA -0.055 4.286 4.340 0.002 0.000 0.209 76 L C 2.542 179.456 176.870 0.074 0.000 1.084 76 L CA 0.882 55.754 54.840 0.054 0.000 0.816 76 L CB -0.193 41.901 42.059 0.059 0.000 0.967 76 L HN -0.007 nan 8.230 nan 0.000 0.460 77 T N -0.160 114.448 114.554 0.091 0.000 2.714 77 T HA -0.226 4.125 4.350 0.002 0.000 0.268 77 T C 1.096 175.874 174.700 0.130 0.000 1.036 77 T CA 1.762 63.949 62.100 0.144 0.000 1.148 77 T CB -0.227 68.691 68.868 0.082 0.000 0.856 77 T HN 0.343 nan 8.240 nan 0.000 0.462 78 D N 0.217 120.662 120.400 0.075 0.000 2.340 78 D HA 0.135 4.777 4.640 0.002 0.000 0.220 78 D C 1.544 177.877 176.300 0.055 0.000 1.039 78 D CA 0.277 54.313 54.000 0.061 0.000 0.866 78 D CB 0.142 40.964 40.800 0.037 0.000 0.913 78 D HN 0.275 nan 8.370 nan 0.000 0.523 79 S N -0.127 115.606 115.700 0.054 0.000 2.539 79 S HA 0.075 4.546 4.470 0.002 0.000 0.221 79 S C 0.847 175.466 174.600 0.032 0.000 0.987 79 S CA -0.273 57.950 58.200 0.038 0.000 0.929 79 S CB 1.004 64.221 63.200 0.028 0.000 0.832 79 S HN -0.005 nan 8.310 nan 0.000 0.492 80 V N 3.301 123.244 119.914 0.049 0.000 2.415 80 V HA 0.091 4.213 4.120 0.002 0.000 0.252 80 V C 1.346 177.447 176.094 0.012 0.000 1.043 80 V CA 0.244 62.550 62.300 0.010 0.000 1.149 80 V CB -0.512 31.314 31.823 0.005 0.000 1.143 80 V HN 0.467 nan 8.190 nan 0.000 0.478 81 A N 5.737 128.555 122.820 -0.003 0.000 2.072 81 A HA 0.396 4.717 4.320 0.002 0.000 0.216 81 A C 0.689 178.265 177.584 -0.012 0.000 1.156 81 A CA 0.714 52.752 52.037 0.003 0.000 0.701 81 A CB 0.133 19.135 19.000 0.003 0.000 0.816 81 A HN 0.615 nan 8.150 nan 0.000 0.458 82 L N -0.527 120.669 121.223 -0.045 0.000 2.466 82 L HA 0.529 4.871 4.340 0.002 0.000 0.258 82 L C -1.378 175.417 176.870 -0.125 0.000 0.973 82 L CA -0.443 54.362 54.840 -0.059 0.000 0.826 82 L CB 2.421 44.456 42.059 -0.040 0.000 1.372 82 L HN 0.070 nan 8.230 nan 0.000 0.409 83 I N 1.178 121.667 120.570 -0.136 0.000 2.436 83 I HA 0.531 4.703 4.170 0.002 0.000 0.289 83 I C 0.136 176.140 176.117 -0.189 0.000 1.010 83 I CA -0.526 60.638 61.300 -0.227 0.000 1.098 83 I CB 2.114 39.937 38.000 -0.294 0.000 1.266 83 I HN 0.646 nan 8.210 nan 0.000 0.434 84 G N 4.653 113.302 108.800 -0.251 0.000 2.372 84 G HA2 0.496 4.458 3.960 0.002 0.000 0.323 84 G HA3 0.496 4.458 3.960 0.002 0.000 0.323 84 G C -0.857 173.842 174.900 -0.335 0.000 1.152 84 G CA -0.288 44.688 45.100 -0.206 0.000 0.906 84 G HN 0.581 nan 8.290 nan 0.000 0.460 85 H N 1.475 120.443 119.070 -0.169 0.000 2.466 85 H HA 0.313 4.870 4.556 0.002 0.000 0.338 85 H C -0.220 174.973 175.328 -0.226 0.000 1.091 85 H CA -0.574 55.366 56.048 -0.180 0.000 1.207 85 H CB 2.411 32.056 29.762 -0.195 0.000 1.466 85 H HN 0.480 nan 8.280 nan 0.000 0.493 86 R N 3.589 124.046 120.500 -0.072 0.000 2.267 86 R HA 0.223 4.564 4.340 0.002 0.000 0.319 86 R C -0.648 175.589 176.300 -0.104 0.000 1.067 86 R CA -0.476 55.563 56.100 -0.103 0.000 0.936 86 R CB 0.151 30.416 30.300 -0.059 0.000 1.006 86 R HN 0.400 nan 8.270 nan 0.000 0.452 87 I N 4.269 124.733 120.570 -0.177 0.000 2.412 87 I HA 0.226 4.397 4.170 0.002 0.000 0.296 87 I C 1.122 177.261 176.117 0.038 0.000 0.987 87 I CA -0.513 60.722 61.300 -0.109 0.000 1.180 87 I CB 1.135 38.978 38.000 -0.262 0.000 1.340 87 I HN 0.829 nan 8.210 nan 0.000 0.455 88 A N 5.287 128.154 122.820 0.080 0.000 1.873 88 A HA -0.101 4.221 4.320 0.002 0.000 0.215 88 A C 0.816 178.542 177.584 0.236 0.000 1.186 88 A CA 1.554 53.659 52.037 0.112 0.000 0.616 88 A CB -0.150 18.894 19.000 0.073 0.000 0.823 88 A HN 0.745 nan 8.150 nan 0.000 0.442 89 H N -2.073 117.100 119.070 0.172 0.000 2.782 89 H HA 0.463 5.020 4.556 0.002 0.000 0.347 89 H C 0.187 175.595 175.328 0.133 0.000 1.038 89 H CA 0.071 56.209 56.048 0.149 0.000 1.255 89 H CB 1.543 31.344 29.762 0.064 0.000 1.623 89 H HN 0.110 nan 8.280 nan 0.000 0.525 90 G N 2.283 111.264 108.800 0.302 0.000 3.453 90 G HA2 0.327 4.289 3.960 0.002 0.000 0.263 90 G HA3 0.327 4.289 3.960 0.002 0.000 0.263 90 G C 0.942 175.903 174.900 0.101 0.000 1.060 90 G CA 0.289 45.518 45.100 0.215 0.000 0.793 90 G HN 0.963 nan 8.290 nan 0.000 0.532 91 G N 1.327 110.157 108.800 0.049 0.000 2.632 91 G HA2 -0.361 3.601 3.960 0.002 0.000 0.322 91 G HA3 -0.361 3.601 3.960 0.002 0.000 0.322 91 G C 0.783 175.673 174.900 -0.017 0.000 1.326 91 G CA 0.706 45.653 45.100 -0.256 0.000 0.986 91 G HN 0.409 nan 8.290 nan 0.000 0.541 92 E N 0.153 120.370 120.200 0.029 0.000 2.474 92 E HA 0.268 4.619 4.350 0.002 0.000 0.195 92 E C 2.553 179.052 176.600 -0.168 0.000 1.039 92 E CA -0.065 56.336 56.400 0.001 0.000 0.881 92 E CB 0.119 29.822 29.700 0.006 0.000 0.970 92 E HN 0.446 nan 8.360 nan 0.000 0.486 93 L N -0.269 120.751 121.223 -0.339 0.000 2.270 93 L HA 0.072 4.414 4.340 0.002 0.000 0.210 93 L C 0.375 176.736 176.870 -0.849 0.000 1.104 93 L CA 0.617 55.067 54.840 -0.650 0.000 0.804 93 L CB 0.070 41.568 42.059 -0.936 0.000 0.937 93 L HN 0.025 nan 8.230 nan 0.000 0.450 94 F N -0.403 119.351 119.950 -0.328 0.000 2.426 94 F HA 0.220 4.748 4.527 0.002 0.000 0.348 94 F C 1.041 176.693 175.800 -0.246 0.000 1.124 94 F CA -0.650 57.076 58.000 -0.458 0.000 1.008 94 F CB 1.507 39.740 39.000 -1.278 0.000 1.139 94 F HN -0.201 nan 8.300 nan 0.000 0.452 95 T N -1.311 113.266 114.554 0.039 0.000 3.040 95 T HA 0.257 4.609 4.350 0.002 0.000 0.266 95 T C -0.058 174.710 174.700 0.113 0.000 1.005 95 T CA -0.109 62.024 62.100 0.055 0.000 0.906 95 T CB -0.006 68.874 68.868 0.020 0.000 1.082 95 T HN 0.694 nan 8.240 nan 0.000 0.531 96 Q N -0.276 119.626 119.800 0.169 0.000 2.738 96 Q HA 0.605 4.946 4.340 0.002 0.000 0.301 96 Q C -1.622 174.549 176.000 0.286 0.000 0.901 96 Q CA -1.041 54.874 55.803 0.188 0.000 0.756 96 Q CB 0.766 29.578 28.738 0.122 0.000 1.463 96 Q HN -0.012 nan 8.270 nan 0.000 0.432 97 S N 0.467 116.288 115.700 0.201 0.000 2.580 97 S HA 0.571 5.043 4.470 0.002 0.000 0.274 97 S C -0.154 174.549 174.600 0.172 0.000 1.329 97 S CA -0.336 57.969 58.200 0.174 0.000 1.036 97 S CB 1.016 64.243 63.200 0.045 0.000 0.919 97 S HN 0.639 nan 8.310 nan 0.000 0.515 98 V N 0.272 120.283 119.914 0.161 0.000 2.925 98 V HA 0.592 4.713 4.120 0.002 0.000 0.311 98 V C -0.469 175.675 176.094 0.083 0.000 1.104 98 V CA -1.187 61.209 62.300 0.159 0.000 0.954 98 V CB 1.226 33.202 31.823 0.254 0.000 1.022 98 V HN 0.797 nan 8.190 nan 0.000 0.427 99 I N 3.785 124.407 120.570 0.087 0.000 2.587 99 I HA 0.168 4.340 4.170 0.002 0.000 0.284 99 I C 0.342 176.493 176.117 0.057 0.000 1.134 99 I CA 0.268 61.605 61.300 0.062 0.000 1.410 99 I CB 0.482 38.521 38.000 0.065 0.000 1.392 99 I HN 0.511 nan 8.210 nan 0.000 0.545 100 I N 6.947 127.534 120.570 0.027 0.000 2.533 100 I HA 0.067 4.238 4.170 0.002 0.000 0.284 100 I C 0.769 176.904 176.117 0.029 0.000 1.109 100 I CA 0.360 61.667 61.300 0.012 0.000 1.412 100 I CB 0.358 38.333 38.000 -0.042 0.000 1.396 100 I HN 0.689 nan 8.210 nan 0.000 0.543 101 T N 0.322 114.903 114.554 0.045 0.000 2.804 101 T HA 0.262 4.614 4.350 0.002 0.000 0.290 101 T C 0.620 175.347 174.700 0.047 0.000 1.099 101 T CA -0.807 61.321 62.100 0.047 0.000 1.011 101 T CB 1.805 70.707 68.868 0.058 0.000 1.291 101 T HN 0.425 nan 8.240 nan 0.000 0.523 102 D N 0.166 120.591 120.400 0.043 0.000 2.158 102 D HA -0.139 4.502 4.640 0.002 0.000 0.197 102 D C 1.659 177.993 176.300 0.055 0.000 0.995 102 D CA 1.518 55.543 54.000 0.042 0.000 0.846 102 D CB 0.018 40.839 40.800 0.036 0.000 0.941 102 D HN 0.810 nan 8.370 nan 0.000 0.456 103 E N 0.233 120.471 120.200 0.065 0.000 2.051 103 E HA -0.162 4.189 4.350 0.002 0.000 0.192 103 E C 2.112 178.788 176.600 0.127 0.000 0.991 103 E CA 0.636 57.083 56.400 0.078 0.000 0.799 103 E CB 0.127 29.871 29.700 0.073 0.000 0.748 103 E HN 0.075 nan 8.360 nan 0.000 0.449 104 I N 1.298 121.961 120.570 0.155 0.000 2.226 104 I HA -0.257 3.914 4.170 0.002 0.000 0.245 104 I C 2.448 178.682 176.117 0.195 0.000 1.100 104 I CA 1.110 62.556 61.300 0.243 0.000 1.374 104 I CB -1.052 37.054 38.000 0.177 0.000 1.057 104 I HN 0.263 nan 8.210 nan 0.000 0.413 105 I N 0.815 121.445 120.570 0.100 0.000 2.142 105 I HA -0.310 3.862 4.170 0.002 0.000 0.240 105 I C 2.227 178.400 176.117 0.093 0.000 1.078 105 I CA 1.435 62.774 61.300 0.065 0.000 1.343 105 I CB -0.444 37.570 38.000 0.023 0.000 1.046 105 I HN 0.192 nan 8.210 nan 0.000 0.405 106 D N 0.867 121.319 120.400 0.088 0.000 2.133 106 D HA -0.182 4.460 4.640 0.002 0.000 0.195 106 D C 1.876 178.235 176.300 0.099 0.000 0.997 106 D CA 1.292 55.338 54.000 0.077 0.000 0.840 106 D CB -0.524 40.309 40.800 0.056 0.000 0.947 106 D HN 0.331 nan 8.370 nan 0.000 0.452 107 N N 0.505 119.294 118.700 0.147 0.000 2.171 107 N HA -0.031 4.710 4.740 0.002 0.000 0.184 107 N C 2.129 177.804 175.510 0.275 0.000 1.021 107 N CA 0.283 53.429 53.050 0.160 0.000 0.854 107 N CB -0.243 38.347 38.487 0.172 0.000 0.994 107 N HN 0.274 nan 8.380 nan 0.000 0.426 108 I N 0.656 121.445 120.570 0.366 0.000 2.286 108 I HA -0.223 3.949 4.170 0.002 0.000 0.248 108 I C 2.478 178.689 176.117 0.157 0.000 1.115 108 I CA 0.891 62.361 61.300 0.284 0.000 1.392 108 I CB -0.092 38.009 38.000 0.168 0.000 1.065 108 I HN 0.054 nan 8.210 nan 0.000 0.418 109 R N 0.695 121.277 120.500 0.137 0.000 2.092 109 R HA -0.092 4.250 4.340 0.002 0.000 0.231 109 R C 2.441 178.809 176.300 0.113 0.000 1.119 109 R CA 1.162 57.345 56.100 0.138 0.000 0.970 109 R CB -0.038 30.330 30.300 0.113 0.000 0.864 109 R HN 0.223 nan 8.270 nan 0.000 0.440 110 R N -0.412 120.134 120.500 0.076 0.000 2.092 110 R HA -0.091 4.251 4.340 0.002 0.000 0.231 110 R C 2.074 178.373 176.300 -0.002 0.000 1.119 110 R CA 1.640 57.759 56.100 0.031 0.000 0.970 110 R CB -0.146 30.154 30.300 0.001 0.000 0.864 110 R HN 0.240 nan 8.270 nan 0.000 0.440 111 V N -2.397 117.515 119.914 -0.004 0.000 3.461 111 V HA 0.038 4.159 4.120 0.002 0.000 0.267 111 V C 1.605 177.612 176.094 -0.145 0.000 1.186 111 V CA 1.087 63.337 62.300 -0.083 0.000 1.154 111 V CB 0.496 32.290 31.823 -0.049 0.000 0.802 111 V HN 0.056 nan 8.190 nan 0.000 0.474 112 S N 1.595 117.241 115.700 -0.091 0.000 2.399 112 S HA -0.034 4.437 4.470 0.002 0.000 0.231 112 S C -0.139 174.298 174.600 -0.271 0.000 1.022 112 S CA 2.037 60.089 58.200 -0.246 0.000 0.983 112 S CB -1.232 61.812 63.200 -0.260 0.000 0.803 112 S HN 0.578 nan 8.310 nan 0.000 0.480 113 P HA -0.060 nan 4.420 nan 0.000 0.220 113 P C 1.062 178.298 177.300 -0.108 0.000 1.144 113 P CA 0.864 63.943 63.100 -0.036 0.000 0.800 113 P CB -0.161 31.543 31.700 0.007 0.000 0.772 114 L N -2.076 119.006 121.223 -0.235 0.000 2.291 114 L HA 0.014 4.356 4.340 0.002 0.000 0.214 114 L C 1.127 177.855 176.870 -0.237 0.000 1.120 114 L CA 0.805 55.440 54.840 -0.341 0.000 0.799 114 L CB -0.429 41.120 42.059 -0.850 0.000 0.925 114 L HN -0.074 nan 8.230 nan 0.000 0.446 115 A N -0.965 121.737 122.820 -0.198 0.000 3.422 115 A HA 0.367 4.688 4.320 0.002 0.000 0.271 115 A C -2.005 175.502 177.584 -0.129 0.000 1.104 115 A CA -0.692 51.321 52.037 -0.039 0.000 0.899 115 A CB 0.110 19.175 19.000 0.108 0.000 1.309 115 A HN -0.119 nan 8.150 nan 0.000 0.580 116 P HA -0.104 nan 4.420 nan 0.000 0.215 116 P C 2.140 179.329 177.300 -0.185 0.000 1.157 116 P CA 2.139 65.035 63.100 -0.340 0.000 0.863 116 P CB -0.051 31.695 31.700 0.078 0.000 0.787 117 L N 0.377 121.606 121.223 0.010 0.000 1.978 117 L HA -0.244 4.097 4.340 0.002 0.000 0.218 117 L C 2.720 179.498 176.870 -0.154 0.000 1.075 117 L CA 3.030 57.838 54.840 -0.053 0.000 0.767 117 L CB -2.948 39.009 42.059 -0.170 0.000 0.890 117 L HN 0.102 nan 8.230 nan 0.000 0.434 118 H N -1.057 117.970 119.070 -0.071 0.000 2.403 118 H HA -0.045 4.513 4.556 0.002 0.000 0.298 118 H C 2.322 177.583 175.328 -0.113 0.000 1.059 118 H CA 1.450 57.456 56.048 -0.070 0.000 1.363 118 H CB -0.129 29.594 29.762 -0.066 0.000 1.410 118 H HN 0.589 nan 8.280 nan 0.000 0.528 119 N N -0.175 118.471 118.700 -0.090 0.000 2.216 119 N HA -0.114 4.628 4.740 0.002 0.000 0.183 119 N C 1.138 176.548 175.510 -0.166 0.000 1.017 119 N CA 0.910 53.859 53.050 -0.168 0.000 0.861 119 N CB -0.216 38.113 38.487 -0.264 0.000 0.986 119 N HN 0.449 nan 8.380 nan 0.000 0.428 120 Y N -0.121 120.157 120.300 -0.036 0.000 2.421 120 Y HA -0.005 4.546 4.550 0.002 0.000 0.292 120 Y C 2.211 178.007 175.900 -0.174 0.000 1.136 120 Y CA 0.431 58.485 58.100 -0.076 0.000 1.255 120 Y CB 0.006 38.440 38.460 -0.043 0.000 0.991 120 Y HN 0.083 nan 8.280 nan 0.000 0.552 121 A N 0.595 123.348 122.820 -0.112 0.000 1.970 121 A HA -0.160 4.161 4.320 0.002 0.000 0.216 121 A C 1.761 179.115 177.584 -0.383 0.000 1.170 121 A CA 1.475 53.254 52.037 -0.430 0.000 0.645 121 A CB -0.740 18.073 19.000 -0.311 0.000 0.816 121 A HN 0.546 nan 8.150 nan 0.000 0.447 122 N N 0.028 118.620 118.700 -0.180 0.000 2.084 122 N HA -0.090 4.652 4.740 0.002 0.000 0.190 122 N C 1.566 176.981 175.510 -0.158 0.000 1.030 122 N CA 1.339 54.310 53.050 -0.131 0.000 0.849 122 N CB -0.293 38.146 38.487 -0.080 0.000 1.012 122 N HN 0.396 nan 8.380 nan 0.000 0.423 123 L N 0.549 121.698 121.223 -0.122 0.000 2.083 123 L HA -0.122 4.219 4.340 0.002 0.000 0.209 123 L C 2.308 179.094 176.870 -0.140 0.000 1.083 123 L CA 0.804 55.581 54.840 -0.106 0.000 0.752 123 L CB -0.311 41.747 42.059 -0.002 0.000 0.899 123 L HN 0.148 nan 8.230 nan 0.000 0.433 124 S N 0.004 115.592 115.700 -0.186 0.000 2.370 124 S HA -0.157 4.314 4.470 0.002 0.000 0.226 124 S C 2.012 176.510 174.600 -0.169 0.000 1.033 124 S CA 1.346 59.423 58.200 -0.206 0.000 1.011 124 S CB -0.621 62.328 63.200 -0.418 0.000 0.852 124 S HN 0.628 nan 8.310 nan 0.000 0.457 125 G N 1.330 110.010 108.800 -0.199 0.000 2.408 125 G HA2 -0.079 3.883 3.960 0.002 0.000 0.217 125 G HA3 -0.079 3.883 3.960 0.002 0.000 0.217 125 G C 1.340 176.231 174.900 -0.015 0.000 1.150 125 G CA 0.459 45.533 45.100 -0.044 0.000 0.776 125 G HN 0.481 nan 8.290 nan 0.000 0.542 126 I N 0.713 121.145 120.570 -0.230 0.000 2.226 126 I HA -0.139 4.032 4.170 0.002 0.000 0.245 126 I C 2.420 178.399 176.117 -0.230 0.000 1.100 126 I CA 1.426 62.461 61.300 -0.441 0.000 1.374 126 I CB -0.229 37.461 38.000 -0.517 0.000 1.057 126 I HN 0.112 nan 8.210 nan 0.000 0.413 127 D N 0.965 121.233 120.400 -0.219 0.000 2.106 127 D HA -0.217 4.425 4.640 0.002 0.000 0.191 127 D C 2.191 178.200 176.300 -0.486 0.000 0.997 127 D CA 1.827 55.634 54.000 -0.321 0.000 0.834 127 D CB 0.003 40.665 40.800 -0.230 0.000 0.956 127 D HN 0.307 nan 8.370 nan 0.000 0.448 128 A N 0.487 123.175 122.820 -0.221 0.000 1.865 128 A HA -0.067 4.255 4.320 0.002 0.000 0.217 128 A C 2.391 179.996 177.584 0.036 0.000 1.191 128 A CA 2.721 54.717 52.037 -0.069 0.000 0.623 128 A CB -1.282 17.750 19.000 0.054 0.000 0.826 128 A HN 0.333 nan 8.150 nan 0.000 0.444 129 A N -0.788 122.095 122.820 0.105 0.000 1.933 129 A HA -0.154 4.167 4.320 0.002 0.000 0.218 129 A C 2.248 179.984 177.584 0.253 0.000 1.175 129 A CA 1.455 53.643 52.037 0.252 0.000 0.628 129 A CB -0.446 18.721 19.000 0.277 0.000 0.814 129 A HN 0.465 nan 8.150 nan 0.000 0.444 130 R N -0.810 119.740 120.500 0.084 0.000 2.075 130 R HA -0.097 4.244 4.340 0.002 0.000 0.232 130 R C 1.978 178.377 176.300 0.164 0.000 1.126 130 R CA 1.678 57.830 56.100 0.087 0.000 0.963 130 R CB -0.915 29.381 30.300 -0.007 0.000 0.858 130 R HN 0.815 nan 8.270 nan 0.000 0.435 131 H N 0.665 119.778 119.070 0.072 0.000 2.251 131 H HA -0.104 4.454 4.556 0.002 0.000 0.294 131 H C 2.169 177.497 175.328 0.000 0.000 1.078 131 H CA 1.333 57.400 56.048 0.032 0.000 1.246 131 H CB -0.130 29.644 29.762 0.020 0.000 1.358 131 H HN 0.049 nan 8.280 nan 0.000 0.488 132 L N -0.126 121.180 121.223 0.139 0.000 2.465 132 L HA -0.067 4.274 4.340 0.002 0.000 0.224 132 L C -0.147 176.423 176.870 -0.500 0.000 1.145 132 L CA 0.604 55.349 54.840 -0.160 0.000 0.834 132 L CB 0.249 42.211 42.059 -0.162 0.000 0.944 132 L HN 0.188 nan 8.230 nan 0.000 0.451 133 F N -1.025 118.951 119.950 0.044 0.000 2.708 133 F HA 0.274 4.803 4.527 0.002 0.000 0.344 133 F C -1.705 174.117 175.800 0.036 0.000 1.447 133 F CA -1.431 56.587 58.000 0.029 0.000 1.140 133 F CB 0.532 39.543 39.000 0.019 0.000 1.657 133 F HN -0.199 nan 8.300 nan 0.000 0.598 134 P HA -0.067 nan 4.420 nan 0.000 0.220 134 P C 1.170 178.525 177.300 0.091 0.000 1.152 134 P CA 1.066 64.229 63.100 0.105 0.000 0.812 134 P CB 0.454 32.192 31.700 0.064 0.000 0.792 135 A N -0.151 122.722 122.820 0.088 0.000 2.337 135 A HA 0.263 4.585 4.320 0.002 0.000 0.227 135 A C 0.755 178.389 177.584 0.083 0.000 1.259 135 A CA 0.018 52.098 52.037 0.072 0.000 0.870 135 A CB -0.474 18.559 19.000 0.055 0.000 0.927 135 A HN 0.035 nan 8.150 nan 0.000 0.497 136 V N 0.936 120.918 119.914 0.113 0.000 2.370 136 V HA 0.259 4.380 4.120 0.002 0.000 0.279 136 V C 0.635 176.767 176.094 0.063 0.000 1.029 136 V CA -0.874 61.482 62.300 0.093 0.000 0.870 136 V CB 1.074 32.970 31.823 0.122 0.000 0.984 136 V HN 0.623 nan 8.190 nan 0.000 0.451 137 R N 4.341 124.865 120.500 0.040 0.000 2.585 137 R HA 0.141 4.482 4.340 0.002 0.000 0.275 137 R C -0.296 176.017 176.300 0.021 0.000 1.018 137 R CA 0.488 56.607 56.100 0.032 0.000 1.072 137 R CB 0.397 30.712 30.300 0.025 0.000 0.953 137 R HN 0.788 nan 8.270 nan 0.000 0.419 138 Q N 2.354 122.174 119.800 0.032 0.000 2.423 138 Q HA 0.524 4.865 4.340 0.002 0.000 0.278 138 Q C -1.446 174.576 176.000 0.037 0.000 1.097 138 Q CA -1.181 54.648 55.803 0.043 0.000 0.809 138 Q CB 2.946 31.738 28.738 0.089 0.000 1.391 138 Q HN 0.356 nan 8.270 nan 0.000 0.428 139 V N 0.638 120.573 119.914 0.036 0.000 2.760 139 V HA 0.708 4.829 4.120 0.002 0.000 0.309 139 V C -1.071 174.985 176.094 -0.063 0.000 1.077 139 V CA -0.751 61.543 62.300 -0.010 0.000 0.910 139 V CB 1.887 33.701 31.823 -0.015 0.000 1.008 139 V HN 0.869 nan 8.190 nan 0.000 0.424 140 A N 4.206 126.917 122.820 -0.182 0.000 2.304 140 A HA 0.869 5.191 4.320 0.002 0.000 0.323 140 A C -0.883 176.301 177.584 -0.668 0.000 1.195 140 A CA -0.508 51.248 52.037 -0.468 0.000 0.826 140 A CB 1.352 19.954 19.000 -0.662 0.000 1.184 140 A HN 0.730 nan 8.150 nan 0.000 0.496 141 V N 3.135 122.653 119.914 -0.660 0.000 2.444 141 V HA 0.462 4.584 4.120 0.002 0.000 0.294 141 V C -1.167 174.631 176.094 -0.493 0.000 1.022 141 V CA -0.267 61.763 62.300 -0.451 0.000 0.850 141 V CB 0.889 32.595 31.823 -0.196 0.000 0.992 141 V HN 0.712 nan 8.190 nan 0.000 0.426 142 F N 2.056 121.972 119.950 -0.056 0.000 2.443 142 F HA 0.468 4.996 4.527 0.002 0.000 0.335 142 F C 1.291 177.091 175.800 0.001 0.000 1.104 142 F CA -0.808 57.170 58.000 -0.036 0.000 1.013 142 F CB 1.167 40.148 39.000 -0.031 0.000 1.136 142 F HN 0.436 nan 8.300 nan 0.000 0.470 143 D N 0.526 121.033 120.400 0.178 0.000 2.363 143 D HA -0.076 4.565 4.640 0.002 0.000 0.220 143 D C 1.915 178.283 176.300 0.115 0.000 0.994 143 D CA 1.232 55.318 54.000 0.143 0.000 0.890 143 D CB 0.084 40.990 40.800 0.177 0.000 0.906 143 D HN 0.657 nan 8.370 nan 0.000 0.530 144 T N -2.242 112.355 114.554 0.073 0.000 3.057 144 T HA -0.046 4.305 4.350 0.002 0.000 0.254 144 T C 2.034 176.761 174.700 0.045 0.000 1.094 144 T CA 0.683 62.761 62.100 -0.036 0.000 1.088 144 T CB 0.131 68.876 68.868 -0.205 0.000 0.934 144 T HN 0.018 nan 8.240 nan 0.000 0.497 145 S N 1.192 116.956 115.700 0.108 0.000 2.383 145 S HA -0.058 4.414 4.470 0.002 0.000 0.227 145 S C 1.710 176.370 174.600 0.099 0.000 1.026 145 S CA 0.303 58.574 58.200 0.118 0.000 0.981 145 S CB -0.995 62.330 63.200 0.209 0.000 0.818 145 S HN 0.382 nan 8.310 nan 0.000 0.472 146 F N 3.020 122.892 119.950 -0.130 0.000 2.269 146 F HA 0.001 4.530 4.527 0.002 0.000 0.301 146 F C 2.067 177.759 175.800 -0.180 0.000 1.082 146 F CA 1.200 59.089 58.000 -0.184 0.000 1.360 146 F CB -0.414 38.422 39.000 -0.272 0.000 1.041 146 F HN 0.318 nan 8.300 nan 0.000 0.512 147 H N -0.766 118.272 119.070 -0.053 0.000 2.539 147 H HA 0.124 4.681 4.556 0.002 0.000 0.267 147 H C 1.717 176.959 175.328 -0.144 0.000 0.982 147 H CA 0.326 56.273 56.048 -0.168 0.000 1.146 147 H CB -0.101 29.589 29.762 -0.119 0.000 1.382 147 H HN 0.337 nan 8.280 nan 0.000 0.577 148 Q N 0.568 120.357 119.800 -0.018 0.000 2.488 148 Q HA -0.043 4.298 4.340 0.002 0.000 0.211 148 Q C 1.551 177.526 176.000 -0.042 0.000 0.967 148 Q CA 0.898 56.682 55.803 -0.031 0.000 0.926 148 Q CB -0.154 28.576 28.738 -0.013 0.000 0.992 148 Q HN 0.568 nan 8.270 nan 0.000 0.506 149 T N -2.620 111.891 114.554 -0.072 0.000 3.148 149 T HA 0.116 4.468 4.350 0.002 0.000 0.253 149 T C 0.723 175.403 174.700 -0.033 0.000 1.134 149 T CA -0.282 61.781 62.100 -0.062 0.000 1.051 149 T CB -0.030 68.770 68.868 -0.114 0.000 0.959 149 T HN -0.094 nan 8.240 nan 0.000 0.525 150 L N 2.498 123.716 121.223 -0.008 0.000 2.455 150 L HA 0.473 4.814 4.340 0.002 0.000 0.272 150 L C 0.856 177.809 176.870 0.138 0.000 1.174 150 L CA -0.045 54.818 54.840 0.038 0.000 0.869 150 L CB -0.092 41.999 42.059 0.052 0.000 1.130 150 L HN 0.350 nan 8.230 nan 0.000 0.474 151 A N 6.183 129.002 122.820 -0.002 0.000 2.366 151 A HA 0.409 4.730 4.320 0.002 0.000 0.249 151 A C -1.524 175.789 177.584 -0.452 0.000 1.084 151 A CA -0.910 51.065 52.037 -0.103 0.000 0.794 151 A CB -0.271 18.652 19.000 -0.128 0.000 1.034 151 A HN 0.722 nan 8.150 nan 0.000 0.491 152 P HA -0.211 nan 4.420 nan 0.000 0.216 152 P C 1.028 177.769 177.300 -0.932 0.000 1.150 152 P CA 1.917 64.127 63.100 -1.484 0.000 0.837 152 P CB -0.018 31.256 31.700 -0.709 0.000 0.786 153 E N -0.081 119.819 120.200 -0.501 0.000 2.160 153 E HA -0.153 4.198 4.350 0.002 0.000 0.195 153 E C 1.846 178.250 176.600 -0.327 0.000 0.991 153 E CA 1.359 57.558 56.400 -0.335 0.000 0.810 153 E CB -0.945 28.624 29.700 -0.218 0.000 0.742 153 E HN 0.170 nan 8.360 nan 0.000 0.466 154 A N 0.702 123.320 122.820 -0.337 0.000 2.081 154 A HA -0.002 4.320 4.320 0.002 0.000 0.214 154 A C 1.648 179.069 177.584 -0.272 0.000 1.158 154 A CA 0.689 52.567 52.037 -0.264 0.000 0.724 154 A CB -0.427 18.459 19.000 -0.189 0.000 0.826 154 A HN 0.555 nan 8.150 nan 0.000 0.463 155 Y N -2.038 118.061 120.300 -0.335 0.000 2.442 155 Y HA 0.580 5.131 4.550 0.002 0.000 0.250 155 Y C 0.223 175.777 175.900 -0.577 0.000 1.113 155 Y CA -1.230 56.605 58.100 -0.442 0.000 1.273 155 Y CB -0.538 37.687 38.460 -0.393 0.000 1.138 155 Y HN -0.014 nan 8.280 nan 0.000 0.522 156 L N 1.759 122.667 121.223 -0.525 0.000 2.397 156 L HA 0.177 4.518 4.340 0.002 0.000 0.271 156 L C -0.537 176.056 176.870 -0.460 0.000 1.148 156 L CA -0.415 54.142 54.840 -0.471 0.000 0.825 156 L CB 0.462 42.252 42.059 -0.448 0.000 1.117 156 L HN 0.142 nan 8.230 nan 0.000 0.456 157 Y N 0.048 120.271 120.300 -0.128 0.000 2.326 157 Y HA 0.210 4.762 4.550 0.002 0.000 0.324 157 Y C 1.323 177.180 175.900 -0.071 0.000 1.291 157 Y CA -0.351 57.696 58.100 -0.089 0.000 1.348 157 Y CB 1.001 39.413 38.460 -0.080 0.000 1.294 157 Y HN 0.635 nan 8.280 nan 0.000 0.525 158 G N 1.760 110.634 108.800 0.123 0.000 3.210 158 G HA2 0.132 4.094 3.960 0.002 0.000 0.220 158 G HA3 0.132 4.094 3.960 0.002 0.000 0.220 158 G C 0.159 175.094 174.900 0.058 0.000 1.200 158 G CA -0.149 44.990 45.100 0.064 0.000 0.834 158 G HN 0.349 nan 8.290 nan 0.000 0.524 159 L N 0.252 121.511 121.223 0.060 0.000 2.472 159 L HA 0.259 4.600 4.340 0.002 0.000 0.260 159 L C -1.634 175.330 176.870 0.156 0.000 1.209 159 L CA -1.764 53.081 54.840 0.008 0.000 0.817 159 L CB 0.215 42.203 42.059 -0.118 0.000 1.106 159 L HN -0.055 nan 8.230 nan 0.000 0.479 160 P HA -0.167 nan 4.420 nan 0.000 0.265 160 P C 0.153 177.705 177.300 0.420 0.000 1.187 160 P CA 0.082 63.393 63.100 0.351 0.000 0.766 160 P CB 0.323 32.276 31.700 0.422 0.000 0.820 161 W N 3.219 124.630 121.300 0.186 0.000 2.331 161 W HA -0.292 4.369 4.660 0.002 0.000 0.291 161 W C 1.876 178.516 176.519 0.202 0.000 1.214 161 W CA 2.423 59.889 57.345 0.202 0.000 1.228 161 W CB -0.495 29.050 29.460 0.141 0.000 1.135 161 W HN 0.527 nan 8.180 nan 0.000 0.537 162 E N 0.494 120.830 120.200 0.226 0.000 2.070 162 E HA -0.304 4.048 4.350 0.002 0.000 0.197 162 E C 1.575 178.095 176.600 -0.135 0.000 1.004 162 E CA 2.053 58.444 56.400 -0.014 0.000 0.805 162 E CB -1.704 27.916 29.700 -0.134 0.000 0.744 162 E HN 0.585 nan 8.360 nan 0.000 0.451 163 Y N -0.929 119.377 120.300 0.011 0.000 2.333 163 Y HA 0.011 4.562 4.550 0.002 0.000 0.290 163 Y C 2.232 178.127 175.900 -0.009 0.000 1.144 163 Y CA 1.405 59.506 58.100 0.001 0.000 1.228 163 Y CB -0.379 38.094 38.460 0.022 0.000 0.985 163 Y HN 0.432 nan 8.280 nan 0.000 0.542 164 F N 0.841 120.727 119.950 -0.107 0.000 2.074 164 F HA -0.157 4.371 4.527 0.002 0.000 0.290 164 F C 2.627 178.242 175.800 -0.308 0.000 1.118 164 F CA 1.447 59.289 58.000 -0.263 0.000 1.199 164 F CB -1.080 37.599 39.000 -0.535 0.000 1.012 164 F HN -0.001 nan 8.300 nan 0.000 0.472 165 S N -0.121 115.071 115.700 -0.847 0.000 2.382 165 S HA -0.163 4.308 4.470 0.002 0.000 0.228 165 S C 2.065 176.421 174.600 -0.408 0.000 1.027 165 S CA 1.411 59.144 58.200 -0.778 0.000 0.991 165 S CB -1.236 61.720 63.200 -0.407 0.000 0.823 165 S HN 0.561 nan 8.310 nan 0.000 0.469 166 S N 1.551 117.094 115.700 -0.261 0.000 2.441 166 S HA 0.298 4.769 4.470 0.002 0.000 0.224 166 S C 1.641 176.159 174.600 -0.137 0.000 1.043 166 S CA 0.164 58.263 58.200 -0.167 0.000 0.948 166 S CB -0.610 62.517 63.200 -0.123 0.000 0.810 166 S HN 0.478 nan 8.310 nan 0.000 0.504 167 L N 1.185 122.341 121.223 -0.113 0.000 2.640 167 L HA 0.410 4.752 4.340 0.002 0.000 0.230 167 L C 1.596 178.459 176.870 -0.011 0.000 1.123 167 L CA 0.244 55.062 54.840 -0.037 0.000 0.900 167 L CB -0.268 41.810 42.059 0.031 0.000 1.146 167 L HN 0.561 nan 8.230 nan 0.000 0.484 168 G N 0.945 109.695 108.800 -0.083 0.000 2.203 168 G HA2 -0.264 3.697 3.960 0.002 0.000 0.263 168 G HA3 -0.264 3.697 3.960 0.002 0.000 0.263 168 G C 0.268 175.274 174.900 0.177 0.000 1.012 168 G CA 0.190 45.282 45.100 -0.013 0.000 0.749 168 G HN 0.146 nan 8.290 nan 0.000 0.512 169 V N 1.433 121.468 119.914 0.202 0.000 2.397 169 V HA 0.543 4.665 4.120 0.002 0.000 0.262 169 V C 0.852 177.150 176.094 0.339 0.000 1.047 169 V CA 0.958 63.414 62.300 0.262 0.000 1.003 169 V CB -0.088 31.863 31.823 0.214 0.000 1.037 169 V HN 0.875 nan 8.190 nan 0.000 0.480 170 R N 3.572 124.217 120.500 0.242 0.000 2.733 170 R HA 0.591 4.932 4.340 0.002 0.000 0.272 170 R C -0.595 175.633 176.300 -0.120 0.000 1.029 170 R CA -1.172 54.937 56.100 0.016 0.000 0.888 170 R CB 1.437 31.630 30.300 -0.178 0.000 1.251 170 R HN 0.412 nan 8.270 nan 0.000 0.464 171 R N 0.894 121.178 120.500 -0.360 0.000 2.442 171 R HA 0.134 4.476 4.340 0.002 0.000 0.291 171 R C -0.615 175.382 176.300 -0.506 0.000 1.069 171 R CA 0.165 56.089 56.100 -0.293 0.000 1.022 171 R CB 0.372 30.462 30.300 -0.348 0.000 0.976 171 R HN 0.769 nan 8.270 nan 0.000 0.443 172 Y N 2.872 123.076 120.300 -0.159 0.000 2.472 172 Y HA 0.267 4.818 4.550 0.002 0.000 0.288 172 Y C 1.172 176.774 175.900 -0.497 0.000 1.154 172 Y CA 0.816 58.722 58.100 -0.324 0.000 1.238 172 Y CB 0.408 38.635 38.460 -0.389 0.000 1.287 172 Y HN 0.962 nan 8.280 nan 0.000 0.524 173 G N 0.381 108.858 108.800 -0.537 0.000 2.733 173 G HA2 -0.169 3.792 3.960 0.002 0.000 0.686 173 G HA3 -0.169 3.792 3.960 0.002 0.000 0.686 173 G C -1.015 173.380 174.900 -0.842 0.000 1.373 173 G CA -0.609 44.112 45.100 -0.631 0.000 0.838 173 G HN 0.119 nan 8.290 nan 0.000 0.588 174 F N -1.466 118.497 119.950 0.022 0.000 2.922 174 F HA 0.705 5.233 4.527 0.002 0.000 0.345 174 F C 1.283 177.195 175.800 0.187 0.000 1.209 174 F CA 0.091 58.109 58.000 0.029 0.000 1.018 174 F CB 0.703 39.553 39.000 -0.250 0.000 1.472 174 F HN 0.813 nan 8.300 nan 0.000 0.521 175 H N -1.421 117.827 119.070 0.297 0.000 2.861 175 H HA -0.170 4.387 4.556 0.002 0.000 0.289 175 H C 1.403 176.810 175.328 0.132 0.000 1.176 175 H CA 0.082 56.134 56.048 0.008 0.000 1.146 175 H CB -1.425 28.155 29.762 -0.302 0.000 1.330 175 H HN 0.805 nan 8.280 nan 0.000 0.379 176 G N -0.408 108.535 108.800 0.239 0.000 2.418 176 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 176 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 176 G C 1.625 176.504 174.900 -0.035 0.000 1.158 176 G CA 1.331 46.463 45.100 0.053 0.000 0.771 176 G HN 0.477 nan 8.290 nan 0.000 0.545 177 T N 0.593 115.134 114.554 -0.021 0.000 2.777 177 T HA -0.130 4.222 4.350 0.002 0.000 0.266 177 T C 2.646 177.307 174.700 -0.065 0.000 1.040 177 T CA 1.584 63.645 62.100 -0.064 0.000 1.141 177 T CB -0.319 68.522 68.868 -0.044 0.000 0.868 177 T HN 0.336 nan 8.240 nan 0.000 0.444 178 S N 0.503 116.163 115.700 -0.067 0.000 2.348 178 S HA -0.187 4.284 4.470 0.002 0.000 0.221 178 S C 1.891 176.460 174.600 -0.051 0.000 1.033 178 S CA 1.497 59.666 58.200 -0.052 0.000 1.010 178 S CB -0.485 62.624 63.200 -0.150 0.000 0.891 178 S HN 0.677 nan 8.310 nan 0.000 0.442 179 H N 0.329 119.397 119.070 -0.003 0.000 2.387 179 H HA -0.038 4.520 4.556 0.002 0.000 0.299 179 H C 2.472 177.623 175.328 -0.295 0.000 1.099 179 H CA 1.936 57.977 56.048 -0.013 0.000 1.315 179 H CB -0.065 29.816 29.762 0.199 0.000 1.380 179 H HN 0.333 nan 8.280 nan 0.000 0.513 180 R N -0.219 119.934 120.500 -0.578 0.000 2.061 180 R HA -0.196 4.146 4.340 0.002 0.000 0.230 180 R C 2.111 178.204 176.300 -0.346 0.000 1.140 180 R CA 1.565 57.099 56.100 -0.943 0.000 0.940 180 R CB -0.550 29.162 30.300 -0.980 0.000 0.839 180 R HN 0.346 nan 8.270 nan 0.000 0.429 181 Y N 0.806 120.944 120.300 -0.270 0.000 2.053 181 Y HA -0.281 4.270 4.550 0.002 0.000 0.277 181 Y C 2.009 177.829 175.900 -0.133 0.000 1.159 181 Y CA 2.129 60.135 58.100 -0.158 0.000 1.125 181 Y CB -0.588 37.804 38.460 -0.115 0.000 0.969 181 Y HN -0.077 nan 8.280 nan 0.000 0.492 182 V N 0.348 120.179 119.914 -0.139 0.000 2.407 182 V HA -0.312 3.809 4.120 0.002 0.000 0.248 182 V C 2.617 178.542 176.094 -0.281 0.000 1.055 182 V CA 2.122 64.304 62.300 -0.196 0.000 1.049 182 V CB -1.118 30.698 31.823 -0.011 0.000 0.662 182 V HN 0.686 nan 8.190 nan 0.000 0.455 183 S N 0.270 115.821 115.700 -0.247 0.000 2.368 183 S HA -0.213 4.258 4.470 0.002 0.000 0.225 183 S C 2.095 176.322 174.600 -0.621 0.000 1.030 183 S CA 0.839 58.810 58.200 -0.380 0.000 0.999 183 S CB -0.431 62.683 63.200 -0.143 0.000 0.844 183 S HN 0.416 nan 8.310 nan 0.000 0.459 184 R N 1.667 121.972 120.500 -0.326 0.000 2.091 184 R HA 0.125 4.466 4.340 0.002 0.000 0.238 184 R C 2.427 178.586 176.300 -0.236 0.000 1.136 184 R CA 1.172 57.186 56.100 -0.145 0.000 0.959 184 R CB -0.935 29.302 30.300 -0.106 0.000 0.856 184 R HN 0.412 nan 8.270 nan 0.000 0.437 185 R N 0.416 120.678 120.500 -0.397 0.000 2.115 185 R HA 0.070 4.411 4.340 0.002 0.000 0.230 185 R C 2.054 178.212 176.300 -0.236 0.000 1.111 185 R CA 1.226 57.130 56.100 -0.327 0.000 0.976 185 R CB -0.777 29.254 30.300 -0.449 0.000 0.870 185 R HN 0.251 nan 8.270 nan 0.000 0.445 186 A N 0.169 122.792 122.820 -0.330 0.000 1.969 186 A HA -0.142 4.179 4.320 0.002 0.000 0.218 186 A C 1.910 179.380 177.584 -0.191 0.000 1.169 186 A CA 0.940 52.812 52.037 -0.275 0.000 0.635 186 A CB -0.668 18.128 19.000 -0.340 0.000 0.810 186 A HN 0.378 nan 8.150 nan 0.000 0.445 187 Y N -0.280 119.999 120.300 -0.036 0.000 2.274 187 Y HA -0.181 4.371 4.550 0.002 0.000 0.290 187 Y C 2.579 178.468 175.900 -0.019 0.000 1.145 187 Y CA 1.272 59.361 58.100 -0.019 0.000 1.203 187 Y CB -0.087 38.366 38.460 -0.013 0.000 0.984 187 Y HN 0.388 nan 8.280 nan 0.000 0.533 188 E N 0.055 120.307 120.200 0.087 0.000 2.021 188 E HA -0.181 4.170 4.350 0.002 0.000 0.189 188 E C 2.055 178.670 176.600 0.024 0.000 0.980 188 E CA 0.794 57.221 56.400 0.045 0.000 0.803 188 E CB -0.240 29.469 29.700 0.014 0.000 0.766 188 E HN 0.254 nan 8.360 nan 0.000 0.449 189 L N 0.746 121.967 121.223 -0.004 0.000 2.043 189 L HA -0.193 4.148 4.340 0.002 0.000 0.212 189 L C 1.831 178.708 176.870 0.011 0.000 1.075 189 L CA 1.619 56.457 54.840 -0.003 0.000 0.752 189 L CB -0.161 41.885 42.059 -0.022 0.000 0.891 189 L HN 0.100 nan 8.230 nan 0.000 0.432 190 L N -0.710 120.523 121.223 0.017 0.000 2.607 190 L HA 0.166 4.507 4.340 0.002 0.000 0.228 190 L C 0.317 177.215 176.870 0.046 0.000 1.123 190 L CA 0.354 55.212 54.840 0.029 0.000 0.890 190 L CB -0.782 41.294 42.059 0.027 0.000 1.103 190 L HN 0.290 nan 8.230 nan 0.000 0.468 191 D N 0.527 120.959 120.400 0.053 0.000 2.803 191 D HA -0.235 4.407 4.640 0.002 0.000 0.233 191 D C -0.524 175.816 176.300 0.066 0.000 1.182 191 D CA 0.649 54.681 54.000 0.054 0.000 0.726 191 D CB -0.700 40.121 40.800 0.036 0.000 0.987 191 D HN 0.141 nan 8.370 nan 0.000 0.412 192 L N 0.759 122.046 121.223 0.107 0.000 2.330 192 L HA 0.453 4.794 4.340 0.002 0.000 0.271 192 L C 0.455 177.359 176.870 0.056 0.000 1.013 192 L CA -1.139 53.768 54.840 0.112 0.000 0.816 192 L CB 1.519 43.709 42.059 0.218 0.000 1.287 192 L HN 0.049 nan 8.230 nan 0.000 0.435 193 D N 1.231 121.632 120.400 0.001 0.000 2.325 193 D HA 0.006 4.648 4.640 0.002 0.000 0.251 193 D C 0.912 177.094 176.300 -0.197 0.000 1.196 193 D CA 0.095 54.052 54.000 -0.073 0.000 0.866 193 D CB 1.217 41.992 40.800 -0.040 0.000 1.101 193 D HN 0.597 nan 8.370 nan 0.000 0.476 194 E N 3.260 123.197 120.200 -0.438 0.000 2.086 194 E HA -0.271 4.080 4.350 0.002 0.000 0.200 194 E C 0.907 177.286 176.600 -0.368 0.000 1.012 194 E CA 1.206 57.100 56.400 -0.842 0.000 0.812 194 E CB 0.293 29.509 29.700 -0.807 0.000 0.743 194 E HN 0.279 nan 8.360 nan 0.000 0.453 195 K N 0.254 120.536 120.400 -0.197 0.000 2.432 195 K HA -0.047 4.274 4.320 0.002 0.000 0.196 195 K C 0.158 176.734 176.600 -0.040 0.000 1.038 195 K CA 0.535 56.765 56.287 -0.095 0.000 0.986 195 K CB 0.133 32.589 32.500 -0.073 0.000 0.782 195 K HN 0.113 nan 8.250 nan 0.000 0.485 196 D N 0.984 121.374 120.400 -0.018 0.000 2.443 196 D HA 0.104 4.745 4.640 0.002 0.000 0.281 196 D C -1.249 175.121 176.300 0.116 0.000 1.210 196 D CA -0.314 53.727 54.000 0.069 0.000 0.875 196 D CB 0.262 41.089 40.800 0.045 0.000 1.125 196 D HN 0.009 nan 8.370 nan 0.000 0.503 197 S N 0.233 116.025 115.700 0.153 0.000 2.570 197 S HA 0.862 5.333 4.470 0.002 0.000 0.270 197 S C -0.339 174.312 174.600 0.086 0.000 1.149 197 S CA -0.914 57.355 58.200 0.114 0.000 0.837 197 S CB 1.739 65.026 63.200 0.144 0.000 1.124 197 S HN 0.291 nan 8.310 nan 0.000 0.465 198 G N 1.100 109.905 108.800 0.008 0.000 2.753 198 G HA2 0.612 4.573 3.960 0.002 0.000 0.282 198 G HA3 0.612 4.573 3.960 0.002 0.000 0.282 198 G C -1.426 173.476 174.900 0.004 0.000 1.512 198 G CA -0.626 44.451 45.100 -0.038 0.000 1.076 198 G HN 0.738 nan 8.290 nan 0.000 0.545 199 L N 2.718 123.965 121.223 0.040 0.000 2.354 199 L HA 0.617 4.959 4.340 0.002 0.000 0.269 199 L C -0.634 176.234 176.870 -0.004 0.000 1.005 199 L CA -1.262 53.584 54.840 0.010 0.000 0.819 199 L CB 2.446 44.508 42.059 0.005 0.000 1.311 199 L HN 0.228 nan 8.230 nan 0.000 0.423 200 I N 2.746 123.290 120.570 -0.045 0.000 2.406 200 I HA 0.403 4.575 4.170 0.002 0.000 0.290 200 I C -0.266 175.792 176.117 -0.097 0.000 0.999 200 I CA -0.660 60.600 61.300 -0.066 0.000 1.124 200 I CB 1.876 39.817 38.000 -0.098 0.000 1.289 200 I HN 0.141 nan 8.210 nan 0.000 0.441 201 V N 5.113 125.005 119.914 -0.036 0.000 2.417 201 V HA 0.627 4.749 4.120 0.002 0.000 0.291 201 V C 0.475 176.598 176.094 0.048 0.000 1.024 201 V CA -0.750 61.567 62.300 0.028 0.000 0.861 201 V CB 1.583 33.556 31.823 0.250 0.000 0.985 201 V HN 0.853 nan 8.190 nan 0.000 0.436 202 A N 3.207 125.975 122.820 -0.085 0.000 2.444 202 A HA 0.462 4.784 4.320 0.002 0.000 0.332 202 A C -0.244 177.365 177.584 0.043 0.000 1.430 202 A CA -0.350 51.657 52.037 -0.049 0.000 0.975 202 A CB -0.516 18.354 19.000 -0.217 0.000 1.147 202 A HN 1.008 nan 8.150 nan 0.000 0.524 203 H N 2.961 122.035 119.070 0.006 0.000 2.934 203 H HA 0.484 5.041 4.556 0.002 0.000 0.273 203 H C -0.800 174.470 175.328 -0.097 0.000 1.121 203 H CA 0.055 56.007 56.048 -0.161 0.000 1.451 203 H CB 0.107 29.576 29.762 -0.488 0.000 1.469 203 H HN 0.516 nan 8.280 nan 0.000 0.476 204 L N 6.140 127.245 121.223 -0.196 0.000 2.384 204 L HA 0.461 4.802 4.340 0.002 0.000 0.261 204 L C 0.691 177.515 176.870 -0.078 0.000 1.024 204 L CA -0.388 54.455 54.840 0.004 0.000 0.899 204 L CB 1.232 43.375 42.059 0.140 0.000 1.243 204 L HN 0.780 nan 8.230 nan 0.000 0.449 205 G N 0.852 109.632 108.800 -0.034 0.000 3.264 205 G HA2 0.183 4.144 3.960 0.002 0.000 0.168 205 G HA3 0.183 4.144 3.960 0.002 0.000 0.168 205 G C 0.419 175.367 174.900 0.081 0.000 1.145 205 G CA -0.215 44.880 45.100 -0.008 0.000 0.855 205 G HN 0.346 nan 8.290 nan 0.000 0.629 206 N N 0.441 119.189 118.700 0.080 0.000 2.106 206 N HA -0.005 4.736 4.740 0.002 0.000 0.188 206 N C 1.268 176.858 175.510 0.134 0.000 1.029 206 N CA 1.164 54.263 53.050 0.082 0.000 0.848 206 N CB -0.381 38.146 38.487 0.066 0.000 1.007 206 N HN 0.473 nan 8.380 nan 0.000 0.423 207 G N -0.891 108.027 108.800 0.197 0.000 2.425 207 G HA2 0.635 4.596 3.960 0.002 0.000 0.302 207 G HA3 0.635 4.596 3.960 0.002 0.000 0.302 207 G C -1.152 173.973 174.900 0.376 0.000 1.159 207 G CA -0.107 45.160 45.100 0.279 0.000 0.865 207 G HN 0.297 nan 8.290 nan 0.000 0.515 208 A N 0.643 123.709 122.820 0.410 0.000 2.488 208 A HA 0.863 5.184 4.320 0.002 0.000 0.298 208 A C -0.228 177.560 177.584 0.341 0.000 1.044 208 A CA -0.074 52.172 52.037 0.348 0.000 0.693 208 A CB 1.649 20.820 19.000 0.286 0.000 1.272 208 A HN 2.022 nan 8.150 nan 0.000 0.402 209 S N 1.692 117.601 115.700 0.347 0.000 2.550 209 S HA 0.797 5.268 4.470 0.002 0.000 0.270 209 S C -1.011 173.713 174.600 0.207 0.000 1.145 209 S CA -0.729 57.638 58.200 0.278 0.000 0.852 209 S CB 1.070 64.537 63.200 0.445 0.000 1.119 209 S HN 0.680 nan 8.310 nan 0.000 0.465 210 I N 0.999 121.515 120.570 -0.091 0.000 2.607 210 I HA 0.647 4.818 4.170 0.002 0.000 0.305 210 I C -0.133 175.742 176.117 -0.404 0.000 0.995 210 I CA -0.860 60.269 61.300 -0.284 0.000 1.148 210 I CB 1.430 39.020 38.000 -0.683 0.000 1.323 210 I HN 0.995 nan 8.210 nan 0.000 0.461 211 C N 4.141 123.216 119.300 -0.375 0.000 2.551 211 C HA 0.784 5.246 4.460 0.002 0.000 0.332 211 C C 0.008 174.958 174.990 -0.066 0.000 1.139 211 C CA -0.357 58.486 59.018 -0.292 0.000 1.328 211 C CB 0.527 27.884 27.740 -0.639 0.000 1.903 211 C HN 0.921 nan 8.230 nan 0.000 0.459 212 A N 5.066 127.926 122.820 0.066 0.000 2.309 212 A HA 0.655 4.977 4.320 0.002 0.000 0.290 212 A C -0.550 177.066 177.584 0.054 0.000 1.206 212 A CA -0.203 51.874 52.037 0.066 0.000 0.850 212 A CB 0.442 19.493 19.000 0.085 0.000 1.118 212 A HN 1.046 nan 8.150 nan 0.000 0.523 213 V N 4.385 124.347 119.914 0.081 0.000 2.326 213 V HA 0.382 4.503 4.120 0.002 0.000 0.281 213 V C 0.331 176.504 176.094 0.132 0.000 1.015 213 V CA -0.459 61.918 62.300 0.129 0.000 0.823 213 V CB 0.901 32.871 31.823 0.246 0.000 1.009 213 V HN 0.921 nan 8.190 nan 0.000 0.436 214 R N 4.462 125.022 120.500 0.099 0.000 2.255 214 R HA 0.358 4.699 4.340 0.002 0.000 0.326 214 R C 0.178 176.552 176.300 0.123 0.000 0.986 214 R CA -0.356 55.817 56.100 0.122 0.000 0.847 214 R CB 0.410 30.776 30.300 0.110 0.000 1.111 214 R HN 0.770 nan 8.270 nan 0.000 0.452 215 N N 3.188 121.976 118.700 0.147 0.000 2.727 215 N HA -0.212 4.529 4.740 0.002 0.000 0.249 215 N C 0.554 176.084 175.510 0.033 0.000 1.048 215 N CA 1.548 54.638 53.050 0.068 0.000 0.714 215 N CB -1.185 37.327 38.487 0.041 0.000 0.959 215 N HN 1.080 nan 8.380 nan 0.000 0.544 216 G N -1.392 107.472 108.800 0.108 0.000 2.179 216 G HA2 -0.334 3.627 3.960 0.002 0.000 0.260 216 G HA3 -0.334 3.627 3.960 0.002 0.000 0.260 216 G C -0.163 174.875 174.900 0.230 0.000 0.977 216 G CA 0.639 45.852 45.100 0.189 0.000 0.641 216 G HN 0.546 nan 8.290 nan 0.000 0.533 217 Q N 0.254 120.118 119.800 0.106 0.000 2.337 217 Q HA 0.574 4.915 4.340 0.002 0.000 0.266 217 Q C -0.144 175.750 176.000 -0.175 0.000 1.023 217 Q CA -0.352 55.416 55.803 -0.059 0.000 0.829 217 Q CB 1.952 30.658 28.738 -0.054 0.000 1.306 217 Q HN 0.208 nan 8.270 nan 0.000 0.449 218 S N 1.022 116.386 115.700 -0.559 0.000 2.515 218 S HA 0.082 4.554 4.470 0.002 0.000 0.285 218 S C 0.700 175.189 174.600 -0.186 0.000 1.265 218 S CA -0.247 57.710 58.200 -0.405 0.000 1.079 218 S CB 0.148 62.983 63.200 -0.608 0.000 0.877 218 S HN 0.539 nan 8.310 nan 0.000 0.493 219 V N 1.022 120.883 119.914 -0.088 0.000 3.432 219 V HA 0.541 4.663 4.120 0.002 0.000 0.298 219 V C -0.027 176.020 176.094 -0.078 0.000 1.464 219 V CA -0.022 62.237 62.300 -0.068 0.000 1.046 219 V CB 0.152 31.951 31.823 -0.040 0.000 0.887 219 V HN 0.698 nan 8.190 nan 0.000 0.441 220 D N -1.113 119.248 120.400 -0.065 0.000 2.706 220 D HA 0.563 5.204 4.640 0.002 0.000 0.227 220 D C -1.176 175.125 176.300 0.001 0.000 1.233 220 D CA 0.332 54.270 54.000 -0.104 0.000 0.768 220 D CB 2.290 42.963 40.800 -0.212 0.000 1.490 220 D HN 0.163 nan 8.370 nan 0.000 0.458 221 T N -0.320 114.206 114.554 -0.047 0.000 2.853 221 T HA 0.467 4.819 4.350 0.002 0.000 0.311 221 T C 0.696 175.458 174.700 0.103 0.000 1.307 221 T CA 0.269 62.344 62.100 -0.042 0.000 1.019 221 T CB 1.204 69.746 68.868 -0.544 0.000 1.264 221 T HN 0.298 nan 8.240 nan 0.000 0.497 222 S N 2.325 118.049 115.700 0.040 0.000 2.456 222 S HA 0.294 4.766 4.470 0.002 0.000 0.224 222 S C 1.109 175.678 174.600 -0.051 0.000 1.035 222 S CA -0.128 58.038 58.200 -0.056 0.000 0.940 222 S CB -0.368 62.607 63.200 -0.375 0.000 0.799 222 S HN 0.667 nan 8.310 nan 0.000 0.508 223 M N 1.631 121.228 119.600 -0.005 0.000 2.207 223 M HA 0.388 4.869 4.480 0.002 0.000 0.311 223 M C 1.230 177.584 176.300 0.091 0.000 1.127 223 M CA 0.339 55.698 55.300 0.099 0.000 1.181 223 M CB 0.380 33.124 32.600 0.240 0.000 1.409 223 M HN 0.453 nan 8.290 nan 0.000 0.461 224 G N -0.097 108.833 108.800 0.216 0.000 3.194 224 G HA2 0.271 4.232 3.960 0.002 0.000 0.160 224 G HA3 0.271 4.232 3.960 0.002 0.000 0.160 224 G C 0.535 175.625 174.900 0.317 0.000 1.267 224 G CA -0.453 44.805 45.100 0.264 0.000 0.962 224 G HN 0.746 nan 8.290 nan 0.000 0.612 225 M N 0.474 120.327 119.600 0.423 0.000 2.213 225 M HA 0.058 4.539 4.480 0.002 0.000 0.263 225 M C 1.260 177.920 176.300 0.600 0.000 1.062 225 M CA 1.606 57.221 55.300 0.525 0.000 1.105 225 M CB -0.149 32.694 32.600 0.405 0.000 1.385 225 M HN 0.563 nan 8.290 nan 0.000 0.417 226 T N -3.799 111.027 114.554 0.453 0.000 2.926 226 T HA 0.435 4.787 4.350 0.002 0.000 0.289 226 T C -2.460 172.412 174.700 0.287 0.000 1.054 226 T CA -1.814 60.483 62.100 0.328 0.000 1.015 226 T CB 1.184 70.136 68.868 0.140 0.000 1.167 226 T HN -0.124 nan 8.240 nan 0.000 0.526 227 P HA 0.136 nan 4.420 nan 0.000 0.236 227 P C 1.117 178.433 177.300 0.025 0.000 1.172 227 P CA 0.459 63.492 63.100 -0.113 0.000 0.759 227 P CB -0.091 31.396 31.700 -0.355 0.000 0.843 228 L N -1.276 119.985 121.223 0.063 0.000 2.492 228 L HA 0.040 4.381 4.340 0.002 0.000 0.223 228 L C 1.286 178.219 176.870 0.106 0.000 1.132 228 L CA 0.368 55.255 54.840 0.079 0.000 0.850 228 L CB -0.104 42.000 42.059 0.074 0.000 0.966 228 L HN 0.056 nan 8.230 nan 0.000 0.454 229 E N -1.048 119.229 120.200 0.128 0.000 2.283 229 E HA 0.433 4.784 4.350 0.002 0.000 0.271 229 E C 0.585 177.246 176.600 0.102 0.000 1.031 229 E CA 0.481 56.961 56.400 0.133 0.000 0.868 229 E CB 1.062 30.863 29.700 0.167 0.000 1.094 229 E HN 0.138 nan 8.360 nan 0.000 0.401 230 G N 2.541 111.408 108.800 0.112 0.000 2.754 230 G HA2 -0.256 3.705 3.960 0.002 0.000 0.241 230 G HA3 -0.256 3.705 3.960 0.002 0.000 0.241 230 G C -0.429 174.539 174.900 0.114 0.000 1.281 230 G CA -0.230 44.878 45.100 0.014 0.000 0.971 230 G HN 0.551 nan 8.290 nan 0.000 0.569 231 L N 1.419 122.660 121.223 0.030 0.000 2.483 231 L HA 0.379 4.720 4.340 0.002 0.000 0.276 231 L C 1.472 178.439 176.870 0.161 0.000 1.213 231 L CA -0.150 54.756 54.840 0.109 0.000 0.843 231 L CB 0.740 42.829 42.059 0.050 0.000 1.107 231 L HN 0.717 nan 8.230 nan 0.000 0.487 232 M N 3.316 123.030 119.600 0.191 0.000 2.245 232 M HA 0.245 4.726 4.480 0.002 0.000 0.344 232 M C -0.306 176.229 176.300 0.391 0.000 1.170 232 M CA 0.815 56.272 55.300 0.260 0.000 1.135 232 M CB 0.584 33.358 32.600 0.291 0.000 1.574 232 M HN 0.590 nan 8.290 nan 0.000 0.452 233 M N 2.202 121.982 119.600 0.300 0.000 2.828 233 M HA 0.467 4.949 4.480 0.002 0.000 0.284 233 M C 1.195 177.559 176.300 0.107 0.000 1.166 233 M CA -0.594 54.874 55.300 0.280 0.000 0.770 233 M CB -0.064 32.668 32.600 0.219 0.000 1.741 233 M HN 0.695 nan 8.290 nan 0.000 0.443 234 G N 0.218 109.049 108.800 0.052 0.000 2.480 234 G HA2 -0.183 3.779 3.960 0.002 0.000 0.216 234 G HA3 -0.183 3.779 3.960 0.002 0.000 0.216 234 G C 1.294 176.199 174.900 0.008 0.000 1.200 234 G CA 2.087 47.179 45.100 -0.013 0.000 0.782 234 G HN 0.793 nan 8.290 nan 0.000 0.554 235 T N -2.839 111.738 114.554 0.038 0.000 3.040 235 T HA 0.389 4.740 4.350 0.002 0.000 0.266 235 T C 0.850 175.585 174.700 0.058 0.000 1.005 235 T CA -0.447 61.678 62.100 0.041 0.000 0.906 235 T CB 0.390 69.280 68.868 0.037 0.000 1.082 235 T HN 0.135 nan 8.240 nan 0.000 0.531 236 R N 1.726 122.272 120.500 0.076 0.000 2.407 236 R HA 0.462 4.803 4.340 0.002 0.000 0.303 236 R C 1.388 177.751 176.300 0.105 0.000 0.981 236 R CA 0.215 56.366 56.100 0.086 0.000 0.905 236 R CB 1.513 31.866 30.300 0.088 0.000 1.099 236 R HN 0.358 nan 8.270 nan 0.000 0.459 237 S N 1.544 117.303 115.700 0.097 0.000 2.399 237 S HA -0.051 4.421 4.470 0.002 0.000 0.231 237 S C 1.221 175.897 174.600 0.127 0.000 1.022 237 S CA 0.477 58.741 58.200 0.105 0.000 0.983 237 S CB -0.360 62.895 63.200 0.091 0.000 0.803 237 S HN 1.016 nan 8.310 nan 0.000 0.480 238 G N 1.625 110.503 108.800 0.129 0.000 2.593 238 G HA2 -0.185 3.776 3.960 0.002 0.000 0.237 238 G HA3 -0.185 3.776 3.960 0.002 0.000 0.237 238 G C -1.176 173.807 174.900 0.138 0.000 1.312 238 G CA -0.254 44.931 45.100 0.141 0.000 0.896 238 G HN 0.440 nan 8.290 nan 0.000 0.574 239 D N 0.047 120.544 120.400 0.161 0.000 2.531 239 D HA 0.319 4.960 4.640 0.002 0.000 0.239 239 D C 0.196 176.570 176.300 0.123 0.000 1.144 239 D CA 1.003 55.095 54.000 0.153 0.000 0.869 239 D CB 1.500 42.406 40.800 0.176 0.000 1.160 239 D HN 0.860 nan 8.370 nan 0.000 0.484 240 V N 3.123 123.107 119.914 0.117 0.000 2.569 240 V HA 0.055 4.176 4.120 0.002 0.000 0.301 240 V C -0.784 175.378 176.094 0.114 0.000 1.044 240 V CA -0.993 61.368 62.300 0.102 0.000 0.874 240 V CB 2.118 33.998 31.823 0.095 0.000 1.002 240 V HN 0.438 nan 8.190 nan 0.000 0.424 241 D N 4.573 125.027 120.400 0.090 0.000 2.662 241 D HA -0.136 4.505 4.640 0.002 0.000 0.237 241 D C 0.711 177.088 176.300 0.128 0.000 1.154 241 D CA 0.569 54.627 54.000 0.097 0.000 0.861 241 D CB 0.411 41.239 40.800 0.047 0.000 1.146 241 D HN 0.533 nan 8.370 nan 0.000 0.518 242 F N 3.603 123.567 119.950 0.024 0.000 2.216 242 F HA 0.017 4.545 4.527 0.002 0.000 0.300 242 F C 2.145 177.971 175.800 0.044 0.000 1.085 242 F CA 1.762 59.776 58.000 0.024 0.000 1.326 242 F CB -0.129 38.872 39.000 0.002 0.000 1.027 242 F HN 0.482 nan 8.300 nan 0.000 0.497 243 G N -0.418 108.434 108.800 0.086 0.000 2.422 243 G HA2 -0.197 3.764 3.960 0.002 0.000 0.218 243 G HA3 -0.197 3.764 3.960 0.002 0.000 0.218 243 G C 1.846 176.755 174.900 0.016 0.000 1.146 243 G CA 0.690 45.809 45.100 0.033 0.000 0.769 243 G HN 0.551 nan 8.290 nan 0.000 0.547 244 A N 0.720 123.543 122.820 0.005 0.000 1.877 244 A HA 0.021 4.342 4.320 0.002 0.000 0.216 244 A C 2.422 180.046 177.584 0.066 0.000 1.186 244 A CA 1.974 54.023 52.037 0.021 0.000 0.620 244 A CB -0.319 18.676 19.000 -0.009 0.000 0.822 244 A HN 0.282 nan 8.150 nan 0.000 0.443 245 M N -0.270 119.299 119.600 -0.052 0.000 2.175 245 M HA -0.055 4.426 4.480 0.002 0.000 0.264 245 M C 2.444 178.643 176.300 -0.169 0.000 1.063 245 M CA 1.470 56.704 55.300 -0.111 0.000 1.119 245 M CB -1.662 30.820 32.600 -0.196 0.000 1.377 245 M HN 0.477 nan 8.290 nan 0.000 0.415 246 A N -1.320 121.328 122.820 -0.287 0.000 1.930 246 A HA -0.198 4.123 4.320 0.002 0.000 0.217 246 A C 2.098 179.664 177.584 -0.030 0.000 1.175 246 A CA 1.178 53.085 52.037 -0.217 0.000 0.627 246 A CB -1.160 17.688 19.000 -0.254 0.000 0.815 246 A HN 0.675 nan 8.150 nan 0.000 0.443 247 W N 0.537 121.763 121.300 -0.123 0.000 2.381 247 W HA -0.113 4.548 4.660 0.002 0.000 0.301 247 W C 1.691 178.174 176.519 -0.060 0.000 1.205 247 W CA 1.741 59.043 57.345 -0.071 0.000 1.285 247 W CB -0.125 29.303 29.460 -0.053 0.000 1.133 247 W HN 0.287 nan 8.180 nan 0.000 0.521 248 I N 0.743 121.447 120.570 0.223 0.000 2.179 248 I HA -0.329 3.842 4.170 0.002 0.000 0.242 248 I C 2.690 178.742 176.117 -0.108 0.000 1.088 248 I CA 1.478 62.818 61.300 0.066 0.000 1.357 248 I CB -1.129 36.958 38.000 0.144 0.000 1.051 248 I HN 0.084 nan 8.210 nan 0.000 0.409 249 A N 1.065 123.832 122.820 -0.088 0.000 1.884 249 A HA -0.302 4.020 4.320 0.002 0.000 0.219 249 A C 2.308 179.807 177.584 -0.141 0.000 1.197 249 A CA 2.177 54.155 52.037 -0.100 0.000 0.637 249 A CB -0.642 18.303 19.000 -0.091 0.000 0.827 249 A HN 0.362 nan 8.150 nan 0.000 0.450 250 K N -1.120 119.163 120.400 -0.195 0.000 2.103 250 K HA -0.182 4.139 4.320 0.002 0.000 0.207 250 K C 2.134 178.568 176.600 -0.276 0.000 1.048 250 K CA 1.638 57.790 56.287 -0.225 0.000 0.930 250 K CB -0.101 32.236 32.500 -0.270 0.000 0.716 250 K HN 0.499 nan 8.250 nan 0.000 0.444 251 E N -0.058 119.899 120.200 -0.404 0.000 2.112 251 E HA -0.088 4.263 4.350 0.002 0.000 0.190 251 E C 1.670 178.133 176.600 -0.228 0.000 0.979 251 E CA 1.499 57.646 56.400 -0.421 0.000 0.814 251 E CB 0.208 29.478 29.700 -0.716 0.000 0.762 251 E HN 0.380 nan 8.360 nan 0.000 0.460 252 T N -4.507 109.946 114.554 -0.168 0.000 3.054 252 T HA 0.331 4.682 4.350 0.002 0.000 0.255 252 T C 1.497 176.154 174.700 -0.071 0.000 1.035 252 T CA 0.463 62.507 62.100 -0.093 0.000 0.941 252 T CB 0.613 69.447 68.868 -0.057 0.000 1.026 252 T HN 0.234 nan 8.240 nan 0.000 0.533 253 G N 1.355 110.106 108.800 -0.082 0.000 2.184 253 G HA2 -0.284 3.677 3.960 0.002 0.000 0.264 253 G HA3 -0.284 3.677 3.960 0.002 0.000 0.264 253 G C -0.031 174.844 174.900 -0.042 0.000 0.975 253 G CA 0.246 45.311 45.100 -0.059 0.000 0.642 253 G HN 0.691 nan 8.290 nan 0.000 0.536 254 Q N 1.190 120.965 119.800 -0.040 0.000 2.392 254 Q HA 0.457 4.798 4.340 0.002 0.000 0.262 254 Q C 1.161 177.148 176.000 -0.021 0.000 1.003 254 Q CA 0.765 56.554 55.803 -0.023 0.000 0.888 254 Q CB 0.583 29.311 28.738 -0.016 0.000 1.260 254 Q HN 0.581 nan 8.270 nan 0.000 0.435 255 T N -1.576 112.973 114.554 -0.007 0.000 2.862 255 T HA 0.248 4.600 4.350 0.002 0.000 0.276 255 T C 1.064 175.769 174.700 0.008 0.000 0.974 255 T CA -0.849 61.252 62.100 0.000 0.000 0.966 255 T CB 0.592 69.465 68.868 0.010 0.000 1.072 255 T HN 0.620 nan 8.240 nan 0.000 0.538 256 L N 0.453 121.689 121.223 0.020 0.000 2.012 256 L HA -0.131 4.210 4.340 0.002 0.000 0.210 256 L C 2.929 179.825 176.870 0.042 0.000 1.073 256 L CA 1.605 56.468 54.840 0.038 0.000 0.748 256 L CB -0.651 41.447 42.059 0.065 0.000 0.891 256 L HN 0.852 nan 8.230 nan 0.000 0.431 257 S N -0.132 115.591 115.700 0.039 0.000 2.359 257 S HA -0.233 4.239 4.470 0.002 0.000 0.223 257 S C 1.443 176.063 174.600 0.034 0.000 1.039 257 S CA 1.720 59.943 58.200 0.039 0.000 1.042 257 S CB -0.447 62.773 63.200 0.034 0.000 0.915 257 S HN 0.525 nan 8.310 nan 0.000 0.439 258 D N 1.428 121.844 120.400 0.026 0.000 2.104 258 D HA -0.079 4.562 4.640 0.002 0.000 0.194 258 D C 1.843 178.159 176.300 0.026 0.000 0.994 258 D CA 0.933 54.947 54.000 0.022 0.000 0.830 258 D CB -0.487 40.321 40.800 0.014 0.000 0.959 258 D HN 0.303 nan 8.370 nan 0.000 0.452 259 L N 0.331 121.569 121.223 0.025 0.000 2.217 259 L HA -0.123 4.218 4.340 0.002 0.000 0.211 259 L C 2.324 179.219 176.870 0.042 0.000 1.107 259 L CA 0.726 55.583 54.840 0.029 0.000 0.783 259 L CB -0.270 41.799 42.059 0.017 0.000 0.919 259 L HN 0.010 nan 8.230 nan 0.000 0.442 260 E N 1.127 121.355 120.200 0.047 0.000 2.051 260 E HA -0.259 4.093 4.350 0.002 0.000 0.192 260 E C 2.388 179.019 176.600 0.051 0.000 0.991 260 E CA 2.110 58.543 56.400 0.055 0.000 0.799 260 E CB -0.076 29.658 29.700 0.058 0.000 0.748 260 E HN 0.284 nan 8.360 nan 0.000 0.449 261 R N 0.817 121.344 120.500 0.045 0.000 2.073 261 R HA -0.023 4.319 4.340 0.002 0.000 0.234 261 R C 2.701 179.026 176.300 0.042 0.000 1.134 261 R CA 1.700 57.826 56.100 0.042 0.000 0.952 261 R CB -1.653 28.669 30.300 0.037 0.000 0.850 261 R HN 0.170 nan 8.270 nan 0.000 0.433 262 V N 0.812 120.750 119.914 0.040 0.000 2.255 262 V HA -0.259 3.862 4.120 0.002 0.000 0.247 262 V C 2.592 178.714 176.094 0.047 0.000 1.051 262 V CA 2.107 64.432 62.300 0.041 0.000 1.018 262 V CB -0.581 31.265 31.823 0.039 0.000 0.641 262 V HN 0.415 nan 8.190 nan 0.000 0.445 263 V N 0.638 120.583 119.914 0.052 0.000 2.490 263 V HA -0.207 3.915 4.120 0.002 0.000 0.250 263 V C 2.229 178.359 176.094 0.061 0.000 1.061 263 V CA 2.329 64.665 62.300 0.061 0.000 1.064 263 V CB -0.865 30.998 31.823 0.067 0.000 0.670 263 V HN 0.641 nan 8.190 nan 0.000 0.461 264 N N -0.486 118.247 118.700 0.056 0.000 2.432 264 N HA -0.019 4.722 4.740 0.002 0.000 0.174 264 N C 1.612 177.152 175.510 0.050 0.000 1.037 264 N CA 0.866 53.947 53.050 0.053 0.000 0.892 264 N CB 0.236 38.754 38.487 0.052 0.000 1.049 264 N HN 0.202 nan 8.380 nan 0.000 0.442 265 K N -0.225 120.203 120.400 0.047 0.000 2.464 265 K HA 0.264 4.586 4.320 0.002 0.000 0.206 265 K C 0.098 176.721 176.600 0.038 0.000 1.186 265 K CA 0.324 56.637 56.287 0.042 0.000 0.990 265 K CB 1.104 33.628 32.500 0.040 0.000 1.003 265 K HN 0.269 nan 8.250 nan 0.000 0.562 266 E N 0.128 120.351 120.200 0.039 0.000 2.676 266 E HA 0.178 4.529 4.350 0.002 0.000 0.222 266 E C -0.068 176.554 176.600 0.037 0.000 0.968 266 E CA -0.122 56.299 56.400 0.034 0.000 1.090 266 E CB 1.191 30.911 29.700 0.033 0.000 1.066 266 E HN -0.090 nan 8.360 nan 0.000 0.496 267 S N -0.396 115.330 115.700 0.044 0.000 2.667 267 S HA 0.747 5.218 4.470 0.002 0.000 0.292 267 S C 0.638 175.269 174.600 0.052 0.000 1.108 267 S CA -0.098 58.133 58.200 0.051 0.000 0.992 267 S CB 1.152 64.389 63.200 0.061 0.000 1.269 267 S HN 0.397 nan 8.310 nan 0.000 0.528 268 G N 0.277 109.118 108.800 0.067 0.000 2.525 268 G HA2 -0.222 3.740 3.960 0.002 0.000 0.248 268 G HA3 -0.222 3.740 3.960 0.002 0.000 0.248 268 G C 0.534 175.459 174.900 0.042 0.000 1.238 268 G CA 0.148 45.293 45.100 0.076 0.000 0.926 268 G HN 0.579 nan 8.290 nan 0.000 0.574 269 L N -0.352 120.867 121.223 -0.007 0.000 2.012 269 L HA -0.085 4.256 4.340 0.002 0.000 0.210 269 L C 3.014 179.863 176.870 -0.035 0.000 1.073 269 L CA 1.959 56.760 54.840 -0.064 0.000 0.748 269 L CB -0.632 41.317 42.059 -0.184 0.000 0.891 269 L HN 0.554 nan 8.230 nan 0.000 0.431 270 L N 0.266 121.475 121.223 -0.023 0.000 1.989 270 L HA -0.139 4.202 4.340 0.002 0.000 0.211 270 L C 2.389 179.264 176.870 0.008 0.000 1.071 270 L CA 2.362 57.197 54.840 -0.009 0.000 0.749 270 L CB -1.242 40.817 42.059 0.001 0.000 0.890 270 L HN 0.167 nan 8.230 nan 0.000 0.431 271 G N -0.368 108.445 108.800 0.021 0.000 2.459 271 G HA2 -0.262 3.700 3.960 0.002 0.000 0.217 271 G HA3 -0.262 3.700 3.960 0.002 0.000 0.217 271 G C 1.634 176.553 174.900 0.032 0.000 1.183 271 G CA 1.311 46.429 45.100 0.031 0.000 0.776 271 G HN 0.490 nan 8.290 nan 0.000 0.552 272 I N 1.487 122.076 120.570 0.032 0.000 2.233 272 I HA -0.166 4.005 4.170 0.002 0.000 0.243 272 I C 3.227 179.366 176.117 0.037 0.000 1.093 272 I CA 1.531 62.850 61.300 0.033 0.000 1.380 272 I CB -0.296 37.724 38.000 0.034 0.000 1.067 272 I HN 0.371 nan 8.210 nan 0.000 0.413 273 S N 0.669 116.387 115.700 0.030 0.000 2.368 273 S HA -0.049 4.422 4.470 0.002 0.000 0.224 273 S C 1.908 176.555 174.600 0.079 0.000 1.029 273 S CA 0.915 59.145 58.200 0.049 0.000 0.988 273 S CB -0.479 62.708 63.200 -0.022 0.000 0.838 273 S HN 0.623 nan 8.310 nan 0.000 0.462 274 G N 0.642 109.467 108.800 0.041 0.000 2.148 274 G HA2 -0.223 3.738 3.960 0.002 0.000 0.254 274 G HA3 -0.223 3.738 3.960 0.002 0.000 0.254 274 G C 0.459 175.370 174.900 0.019 0.000 0.981 274 G CA 0.699 45.825 45.100 0.043 0.000 0.670 274 G HN 0.540 nan 8.290 nan 0.000 0.528 275 L N -1.313 119.895 121.223 -0.025 0.000 2.675 275 L HA 0.594 4.936 4.340 0.002 0.000 0.178 275 L C 1.154 177.995 176.870 -0.048 0.000 1.135 275 L CA 0.957 55.759 54.840 -0.062 0.000 0.855 275 L CB 0.710 42.666 42.059 -0.172 0.000 1.235 275 L HN 0.338 nan 8.230 nan 0.000 0.499 276 S N -1.657 114.011 115.700 -0.054 0.000 2.552 276 S HA 0.174 4.645 4.470 0.002 0.000 0.272 276 S C 0.412 174.983 174.600 -0.050 0.000 1.150 276 S CA -0.007 58.167 58.200 -0.045 0.000 0.849 276 S CB 1.548 64.717 63.200 -0.050 0.000 1.113 276 S HN 0.232 nan 8.310 nan 0.000 0.458 277 S N 1.431 117.107 115.700 -0.040 0.000 2.522 277 S HA 0.063 4.535 4.470 0.002 0.000 0.227 277 S C 0.394 174.949 174.600 -0.073 0.000 0.986 277 S CA 0.332 58.501 58.200 -0.052 0.000 0.929 277 S CB -0.294 62.891 63.200 -0.025 0.000 0.769 277 S HN 0.721 nan 8.310 nan 0.000 0.529 278 D N 1.073 121.438 120.400 -0.059 0.000 2.348 278 D HA 0.115 4.756 4.640 0.002 0.000 0.253 278 D C 0.761 177.016 176.300 -0.075 0.000 1.161 278 D CA -0.215 53.750 54.000 -0.058 0.000 0.876 278 D CB 1.272 42.050 40.800 -0.038 0.000 1.160 278 D HN 0.166 nan 8.370 nan 0.000 0.459 279 L N 5.542 126.713 121.223 -0.087 0.000 2.156 279 L HA -0.053 4.288 4.340 0.002 0.000 0.208 279 L C 2.368 179.218 176.870 -0.033 0.000 1.095 279 L CA 1.361 56.151 54.840 -0.084 0.000 0.770 279 L CB -0.180 41.821 42.059 -0.097 0.000 0.914 279 L HN 0.402 nan 8.230 nan 0.000 0.439 280 R N -1.499 118.983 120.500 -0.030 0.000 2.081 280 R HA -0.133 4.208 4.340 0.002 0.000 0.235 280 R C 2.127 178.417 176.300 -0.017 0.000 1.131 280 R CA 1.554 57.641 56.100 -0.021 0.000 0.960 280 R CB -0.606 29.679 30.300 -0.026 0.000 0.856 280 R HN 0.253 nan 8.270 nan 0.000 0.436 281 V N 1.368 121.267 119.914 -0.025 0.000 2.343 281 V HA -0.225 3.896 4.120 0.002 0.000 0.247 281 V C 2.196 178.277 176.094 -0.022 0.000 1.051 281 V CA 1.676 63.960 62.300 -0.027 0.000 1.036 281 V CB -0.372 31.427 31.823 -0.040 0.000 0.654 281 V HN 0.298 nan 8.190 nan 0.000 0.451 282 L N -0.752 120.460 121.223 -0.019 0.000 2.179 282 L HA -0.073 4.269 4.340 0.002 0.000 0.208 282 L C 2.552 179.491 176.870 0.114 0.000 1.096 282 L CA 1.159 56.003 54.840 0.007 0.000 0.779 282 L CB -0.613 41.434 42.059 -0.019 0.000 0.922 282 L HN 0.351 nan 8.230 nan 0.000 0.443 283 E N 0.880 121.143 120.200 0.105 0.000 2.085 283 E HA -0.263 4.088 4.350 0.002 0.000 0.194 283 E C 2.522 179.200 176.600 0.130 0.000 0.994 283 E CA 1.846 58.331 56.400 0.142 0.000 0.801 283 E CB -0.075 29.657 29.700 0.054 0.000 0.743 283 E HN 0.517 nan 8.360 nan 0.000 0.453 284 K N 0.987 121.431 120.400 0.074 0.000 2.062 284 K HA 0.079 4.401 4.320 0.002 0.000 0.205 284 K C 2.155 178.847 176.600 0.153 0.000 1.051 284 K CA 1.207 57.540 56.287 0.078 0.000 0.941 284 K CB -0.984 31.527 32.500 0.018 0.000 0.719 284 K HN 0.197 nan 8.250 nan 0.000 0.440 285 A N 0.108 122.996 122.820 0.114 0.000 1.892 285 A HA -0.169 4.153 4.320 0.002 0.000 0.218 285 A C 2.218 179.973 177.584 0.285 0.000 1.188 285 A CA 1.925 54.032 52.037 0.116 0.000 0.631 285 A CB -0.873 18.076 19.000 -0.085 0.000 0.822 285 A HN 0.851 nan 8.150 nan 0.000 0.447 286 W N 0.503 121.857 121.300 0.090 0.000 2.355 286 W HA -0.220 4.441 4.660 0.003 0.000 0.309 286 W C 2.090 178.669 176.519 0.100 0.000 1.206 286 W CA 1.846 59.254 57.345 0.105 0.000 1.284 286 W CB -1.323 28.189 29.460 0.087 0.000 1.145 286 W HN 0.660 nan 8.180 nan 0.000 0.502 287 H N 0.112 119.258 119.070 0.126 0.000 2.390 287 H HA -0.164 4.394 4.556 0.002 0.000 0.298 287 H C 1.535 176.893 175.328 0.050 0.000 1.106 287 H CA 2.575 58.605 56.048 -0.031 0.000 1.297 287 H CB -0.258 29.467 29.762 -0.061 0.000 1.375 287 H HN 0.244 nan 8.280 nan 0.000 0.509 288 E N -0.940 119.353 120.200 0.155 0.000 2.463 288 E HA 0.116 4.468 4.350 0.002 0.000 0.191 288 E C 0.936 177.599 176.600 0.105 0.000 1.083 288 E CA 0.314 56.775 56.400 0.101 0.000 0.872 288 E CB 0.295 30.078 29.700 0.138 0.000 0.966 288 E HN 0.727 nan 8.360 nan 0.000 0.491 289 G N 1.570 110.456 108.800 0.143 0.000 2.143 289 G HA2 -0.297 3.665 3.960 0.002 0.000 0.249 289 G HA3 -0.297 3.665 3.960 0.002 0.000 0.249 289 G C 0.024 175.017 174.900 0.156 0.000 0.981 289 G CA -0.044 45.142 45.100 0.142 0.000 0.665 289 G HN 0.498 nan 8.290 nan 0.000 0.528 290 H N 0.776 119.916 119.070 0.116 0.000 2.899 290 H HA 0.318 4.875 4.556 0.002 0.000 0.303 290 H C 1.300 176.637 175.328 0.015 0.000 1.042 290 H CA 0.927 57.013 56.048 0.064 0.000 1.479 290 H CB 1.314 31.117 29.762 0.069 0.000 1.493 290 H HN 0.351 nan 8.280 nan 0.000 0.534 291 E N 4.177 124.260 120.200 -0.194 0.000 2.122 291 E HA -0.053 4.298 4.350 0.002 0.000 0.190 291 E C 1.882 178.427 176.600 -0.092 0.000 0.977 291 E CA 0.817 57.136 56.400 -0.136 0.000 0.820 291 E CB 0.195 29.807 29.700 -0.148 0.000 0.770 291 E HN 0.647 nan 8.360 nan 0.000 0.462 292 R N -0.265 120.208 120.500 -0.045 0.000 2.148 292 R HA 0.117 4.458 4.340 0.002 0.000 0.223 292 R C 2.210 178.591 176.300 0.135 0.000 1.088 292 R CA 0.826 56.966 56.100 0.067 0.000 0.985 292 R CB -0.157 30.208 30.300 0.108 0.000 0.880 292 R HN 0.191 nan 8.270 nan 0.000 0.451 293 A N 1.292 124.314 122.820 0.337 0.000 1.902 293 A HA -0.188 4.133 4.320 0.002 0.000 0.217 293 A C 2.098 179.639 177.584 -0.070 0.000 1.181 293 A CA 1.290 53.382 52.037 0.091 0.000 0.623 293 A CB -0.422 18.610 19.000 0.053 0.000 0.818 293 A HN 0.231 nan 8.150 nan 0.000 0.443 294 R N -0.304 120.047 120.500 -0.248 0.000 2.092 294 R HA -0.014 4.327 4.340 0.002 0.000 0.231 294 R C 1.858 177.824 176.300 -0.557 0.000 1.119 294 R CA 1.337 56.933 56.100 -0.839 0.000 0.970 294 R CB -0.363 29.249 30.300 -1.145 0.000 0.864 294 R HN 0.504 nan 8.270 nan 0.000 0.440 295 L N 0.426 121.482 121.223 -0.279 0.000 2.027 295 L HA -0.069 4.273 4.340 0.002 0.000 0.206 295 L C 2.799 179.621 176.870 -0.080 0.000 1.074 295 L CA 1.236 55.979 54.840 -0.161 0.000 0.745 295 L CB -0.599 41.404 42.059 -0.094 0.000 0.898 295 L HN 0.299 nan 8.230 nan 0.000 0.433 296 A N 0.484 123.276 122.820 -0.046 0.000 1.892 296 A HA -0.230 4.092 4.320 0.002 0.000 0.218 296 A C 2.213 179.837 177.584 0.067 0.000 1.188 296 A CA 1.863 53.908 52.037 0.013 0.000 0.631 296 A CB -0.790 18.206 19.000 -0.006 0.000 0.822 296 A HN 0.371 nan 8.150 nan 0.000 0.447 297 I N -0.951 119.631 120.570 0.020 0.000 2.315 297 I HA -0.215 3.957 4.170 0.002 0.000 0.248 297 I C 2.411 178.642 176.117 0.191 0.000 1.117 297 I CA 1.140 62.522 61.300 0.137 0.000 1.404 297 I CB -0.180 37.901 38.000 0.135 0.000 1.071 297 I HN 0.163 nan 8.210 nan 0.000 0.419 298 K N 0.339 120.753 120.400 0.024 0.000 2.062 298 K HA -0.058 4.264 4.320 0.002 0.000 0.205 298 K C 2.144 178.832 176.600 0.146 0.000 1.051 298 K CA 1.451 57.772 56.287 0.056 0.000 0.941 298 K CB -0.665 31.788 32.500 -0.077 0.000 0.719 298 K HN 0.271 nan 8.250 nan 0.000 0.440 299 T N 1.590 116.217 114.554 0.121 0.000 2.708 299 T HA -0.154 4.198 4.350 0.002 0.000 0.266 299 T C 1.630 176.477 174.700 0.245 0.000 1.037 299 T CA 1.330 63.529 62.100 0.165 0.000 1.146 299 T CB -0.443 68.496 68.868 0.118 0.000 0.865 299 T HN 0.170 nan 8.240 nan 0.000 0.435 300 F N 2.032 122.042 119.950 0.100 0.000 2.065 300 F HA -0.169 4.359 4.527 0.002 0.000 0.298 300 F C 2.285 178.160 175.800 0.124 0.000 1.112 300 F CA 0.971 59.034 58.000 0.105 0.000 1.212 300 F CB -0.790 38.262 39.000 0.087 0.000 0.975 300 F HN -0.085 nan 8.300 nan 0.000 0.476 301 V N -0.024 119.957 119.914 0.112 0.000 2.343 301 V HA -0.345 3.777 4.120 0.002 0.000 0.247 301 V C 2.373 178.487 176.094 0.032 0.000 1.051 301 V CA 2.410 64.735 62.300 0.042 0.000 1.036 301 V CB -1.055 30.896 31.823 0.213 0.000 0.654 301 V HN 0.577 nan 8.190 nan 0.000 0.451 302 H N 0.439 119.542 119.070 0.055 0.000 2.389 302 H HA -0.084 4.473 4.556 0.002 0.000 0.299 302 H C 2.419 177.684 175.328 -0.105 0.000 1.081 302 H CA 1.804 57.872 56.048 0.033 0.000 1.345 302 H CB -0.003 29.857 29.762 0.163 0.000 1.393 302 H HN 0.295 nan 8.280 nan 0.000 0.520 303 R N -0.360 120.077 120.500 -0.106 0.000 2.115 303 R HA 0.021 4.362 4.340 0.002 0.000 0.226 303 R C 2.358 178.574 176.300 -0.141 0.000 1.100 303 R CA 1.264 57.284 56.100 -0.134 0.000 0.980 303 R CB -0.012 30.311 30.300 0.037 0.000 0.875 303 R HN 0.377 nan 8.270 nan 0.000 0.445 304 I N 0.669 121.119 120.570 -0.201 0.000 2.142 304 I HA -0.259 3.913 4.170 0.002 0.000 0.240 304 I C 2.604 178.612 176.117 -0.182 0.000 1.078 304 I CA 1.297 62.484 61.300 -0.189 0.000 1.343 304 I CB -0.440 37.399 38.000 -0.269 0.000 1.046 304 I HN 0.168 nan 8.210 nan 0.000 0.405 305 A N 0.597 123.249 122.820 -0.280 0.000 1.917 305 A HA -0.270 4.052 4.320 0.002 0.000 0.219 305 A C 2.463 179.843 177.584 -0.339 0.000 1.182 305 A CA 1.881 53.702 52.037 -0.360 0.000 0.633 305 A CB -0.685 17.845 19.000 -0.784 0.000 0.819 305 A HN 0.350 nan 8.150 nan 0.000 0.448 306 R N -1.815 118.435 120.500 -0.416 0.000 2.073 306 R HA -0.124 4.217 4.340 0.002 0.000 0.229 306 R C 2.111 178.276 176.300 -0.225 0.000 1.120 306 R CA 1.338 57.221 56.100 -0.362 0.000 0.967 306 R CB -0.333 29.674 30.300 -0.489 0.000 0.862 306 R HN 0.659 nan 8.270 nan 0.000 0.436 307 H N 0.243 119.243 119.070 -0.116 0.000 2.428 307 H HA -0.017 4.540 4.556 0.002 0.000 0.296 307 H C 2.161 177.489 175.328 0.000 0.000 1.062 307 H CA 1.310 57.362 56.048 0.005 0.000 1.350 307 H CB 0.056 29.794 29.762 -0.040 0.000 1.403 307 H HN 0.223 nan 8.280 nan 0.000 0.533 308 I N 0.400 120.971 120.570 0.001 0.000 2.142 308 I HA -0.268 3.904 4.170 0.002 0.000 0.240 308 I C 2.763 178.881 176.117 0.001 0.000 1.078 308 I CA 1.114 62.382 61.300 -0.054 0.000 1.343 308 I CB -0.320 37.615 38.000 -0.109 0.000 1.046 308 I HN 0.147 nan 8.210 nan 0.000 0.405 309 A N 0.817 123.623 122.820 -0.024 0.000 1.902 309 A HA -0.140 4.182 4.320 0.002 0.000 0.217 309 A C 2.411 180.001 177.584 0.009 0.000 1.181 309 A CA 1.956 53.982 52.037 -0.018 0.000 0.623 309 A CB -1.401 17.572 19.000 -0.045 0.000 0.818 309 A HN 0.486 nan 8.150 nan 0.000 0.443 310 G N -1.488 107.331 108.800 0.031 0.000 2.408 310 G HA2 -0.194 3.768 3.960 0.002 0.000 0.217 310 G HA3 -0.194 3.768 3.960 0.002 0.000 0.217 310 G C 1.350 176.273 174.900 0.038 0.000 1.150 310 G CA 1.198 46.315 45.100 0.028 0.000 0.776 310 G HN 0.671 nan 8.290 nan 0.000 0.542 311 H N 0.530 119.598 119.070 -0.004 0.000 2.495 311 H HA 0.262 4.819 4.556 0.002 0.000 0.287 311 H C 2.690 177.997 175.328 -0.036 0.000 1.033 311 H CA 0.737 56.772 56.048 -0.021 0.000 1.307 311 H CB -0.034 29.710 29.762 -0.030 0.000 1.401 311 H HN 0.385 nan 8.280 nan 0.000 0.555 312 A N 0.701 123.565 122.820 0.073 0.000 2.019 312 A HA -0.068 4.253 4.320 0.002 0.000 0.219 312 A C 2.479 180.058 177.584 -0.007 0.000 1.164 312 A CA 1.253 53.299 52.037 0.015 0.000 0.644 312 A CB -0.815 18.185 19.000 -0.001 0.000 0.805 312 A HN 0.456 nan 8.150 nan 0.000 0.449 313 A N -0.610 122.201 122.820 -0.016 0.000 2.019 313 A HA -0.017 4.304 4.320 0.002 0.000 0.219 313 A C 2.147 179.712 177.584 -0.032 0.000 1.164 313 A CA 1.698 53.718 52.037 -0.029 0.000 0.644 313 A CB -0.544 18.430 19.000 -0.043 0.000 0.805 313 A HN 0.405 nan 8.150 nan 0.000 0.449 314 S N -0.556 115.121 115.700 -0.038 0.000 2.603 314 S HA 0.283 4.755 4.470 0.002 0.000 0.220 314 S C 0.365 174.966 174.600 0.001 0.000 0.967 314 S CA 0.010 58.190 58.200 -0.033 0.000 0.920 314 S CB -0.374 62.790 63.200 -0.060 0.000 0.773 314 S HN 0.431 nan 8.310 nan 0.000 0.529 315 L N 1.726 122.947 121.223 -0.003 0.000 2.344 315 L HA 0.418 4.759 4.340 0.002 0.000 0.272 315 L C 1.694 178.564 176.870 0.000 0.000 1.035 315 L CA -0.867 53.965 54.840 -0.013 0.000 0.807 315 L CB 0.733 42.744 42.059 -0.079 0.000 1.237 315 L HN 0.263 nan 8.230 nan 0.000 0.442 316 H N 1.126 120.193 119.070 -0.004 0.000 2.470 316 H HA 0.141 4.698 4.556 0.002 0.000 0.289 316 H C 0.371 175.699 175.328 0.000 0.000 1.033 316 H CA 0.211 56.256 56.048 -0.005 0.000 1.331 316 H CB 0.477 30.235 29.762 -0.007 0.000 1.414 316 H HN 0.520 nan 8.280 nan 0.000 0.545 317 R N 0.106 120.326 120.500 -0.467 0.000 2.594 317 R HA 0.322 4.664 4.340 0.002 0.000 0.265 317 R C -2.096 174.060 176.300 -0.241 0.000 1.070 317 R CA -0.895 55.038 56.100 -0.278 0.000 0.909 317 R CB 1.781 31.934 30.300 -0.245 0.000 1.243 317 R HN 0.121 nan 8.270 nan 0.000 0.455 318 L N 4.329 125.480 121.223 -0.119 0.000 2.264 318 L HA 0.376 4.717 4.340 0.002 0.000 0.287 318 L C -0.139 176.700 176.870 -0.052 0.000 1.039 318 L CA 0.253 55.046 54.840 -0.078 0.000 0.829 318 L CB 1.316 43.345 42.059 -0.050 0.000 1.211 318 L HN 0.725 nan 8.230 nan 0.000 0.427 319 D N 3.242 123.617 120.400 -0.041 0.000 2.277 319 D HA 0.238 4.880 4.640 0.002 0.000 0.209 319 D C 0.610 176.907 176.300 -0.005 0.000 0.970 319 D CA 0.792 54.785 54.000 -0.012 0.000 0.874 319 D CB 0.845 41.652 40.800 0.012 0.000 0.982 319 D HN 0.596 nan 8.370 nan 0.000 0.504 320 G N 0.158 108.949 108.800 -0.016 0.000 2.742 320 G HA2 0.572 4.533 3.960 0.002 0.000 0.296 320 G HA3 0.572 4.533 3.960 0.002 0.000 0.296 320 G C -1.489 173.376 174.900 -0.057 0.000 1.436 320 G CA -0.600 44.484 45.100 -0.026 0.000 0.928 320 G HN -0.035 nan 8.290 nan 0.000 0.520 321 I N 2.099 122.623 120.570 -0.077 0.000 2.406 321 I HA 0.415 4.586 4.170 0.002 0.000 0.290 321 I C -0.622 175.370 176.117 -0.207 0.000 0.999 321 I CA -0.858 60.336 61.300 -0.177 0.000 1.124 321 I CB 1.908 39.782 38.000 -0.210 0.000 1.289 321 I HN 0.149 nan 8.210 nan 0.000 0.441 322 I N 6.200 126.617 120.570 -0.255 0.000 2.406 322 I HA 0.396 4.567 4.170 0.002 0.000 0.290 322 I C -0.524 175.434 176.117 -0.264 0.000 0.999 322 I CA -0.559 60.644 61.300 -0.162 0.000 1.124 322 I CB 1.066 39.012 38.000 -0.090 0.000 1.289 322 I HN 0.301 nan 8.210 nan 0.000 0.441 323 F N 3.567 123.508 119.950 -0.015 0.000 2.399 323 F HA 0.652 5.180 4.527 0.002 0.000 0.334 323 F C 0.872 176.647 175.800 -0.043 0.000 1.097 323 F CA -0.204 57.782 58.000 -0.024 0.000 1.076 323 F CB 1.907 40.895 39.000 -0.020 0.000 1.162 323 F HN 0.443 nan 8.300 nan 0.000 0.495 324 T N 0.640 115.247 114.554 0.088 0.000 2.739 324 T HA 0.662 5.013 4.350 0.002 0.000 0.303 324 T C -0.586 173.968 174.700 -0.243 0.000 1.389 324 T CA 0.125 62.199 62.100 -0.043 0.000 1.001 324 T CB 1.226 70.073 68.868 -0.034 0.000 1.436 324 T HN 1.344 nan 8.240 nan 0.000 0.500 325 G N -0.190 108.399 108.800 -0.353 0.000 2.756 325 G HA2 0.188 4.149 3.960 0.002 0.000 0.678 325 G HA3 0.188 4.149 3.960 0.002 0.000 0.678 325 G C 0.922 175.704 174.900 -0.196 0.000 1.349 325 G CA 0.113 44.924 45.100 -0.481 0.000 0.847 325 G HN 1.488 nan 8.290 nan 0.000 0.548 326 G N -0.647 108.066 108.800 -0.144 0.000 2.469 326 G HA2 -0.095 3.867 3.960 0.002 0.000 0.219 326 G HA3 -0.095 3.867 3.960 0.002 0.000 0.219 326 G C 1.866 176.742 174.900 -0.040 0.000 1.150 326 G CA 1.755 46.815 45.100 -0.068 0.000 0.763 326 G HN 0.882 nan 8.290 nan 0.000 0.561 327 I N 0.877 121.433 120.570 -0.023 0.000 2.333 327 I HA 0.014 4.185 4.170 0.002 0.000 0.246 327 I C 3.029 179.166 176.117 0.034 0.000 1.106 327 I CA 0.913 62.232 61.300 0.031 0.000 1.411 327 I CB -0.323 37.748 38.000 0.117 0.000 1.082 327 I HN 0.243 nan 8.210 nan 0.000 0.420 328 G N 0.172 108.990 108.800 0.029 0.000 2.421 328 G HA2 -0.158 3.803 3.960 0.002 0.000 0.217 328 G HA3 -0.158 3.803 3.960 0.002 0.000 0.217 328 G C 1.500 176.419 174.900 0.031 0.000 1.143 328 G CA 0.324 45.472 45.100 0.080 0.000 0.784 328 G HN 0.378 nan 8.290 nan 0.000 0.541 329 E N 0.204 120.401 120.200 -0.004 0.000 2.216 329 E HA 0.010 4.361 4.350 0.002 0.000 0.192 329 E C 1.688 178.277 176.600 -0.018 0.000 0.988 329 E CA 0.524 56.920 56.400 -0.006 0.000 0.834 329 E CB 0.146 29.837 29.700 -0.016 0.000 0.772 329 E HN 0.299 nan 8.360 nan 0.000 0.479 330 N N -0.405 118.280 118.700 -0.025 0.000 2.210 330 N HA 0.006 4.747 4.740 0.002 0.000 0.203 330 N C -0.059 175.430 175.510 -0.035 0.000 1.175 330 N CA 0.152 53.186 53.050 -0.026 0.000 0.894 330 N CB 1.150 39.624 38.487 -0.022 0.000 1.041 330 N HN -0.145 nan 8.380 nan 0.000 0.506 331 S N 1.432 117.110 115.700 -0.038 0.000 2.464 331 S HA 0.236 4.707 4.470 0.002 0.000 0.313 331 S C 1.515 176.069 174.600 -0.076 0.000 1.078 331 S CA -0.436 57.743 58.200 -0.035 0.000 1.096 331 S CB 0.177 63.383 63.200 0.010 0.000 1.032 331 S HN -0.100 nan 8.310 nan 0.000 0.498 332 V N 6.051 125.921 119.914 -0.075 0.000 2.324 332 V HA -0.178 3.943 4.120 0.002 0.000 0.250 332 V C 2.236 178.279 176.094 -0.085 0.000 1.060 332 V CA 1.981 64.225 62.300 -0.093 0.000 1.042 332 V CB -0.746 31.029 31.823 -0.079 0.000 0.650 332 V HN 0.782 nan 8.190 nan 0.000 0.450 333 L N -0.288 120.904 121.223 -0.051 0.000 1.973 333 L HA -0.098 4.243 4.340 0.002 0.000 0.208 333 L C 2.187 179.070 176.870 0.022 0.000 1.073 333 L CA 1.972 56.800 54.840 -0.020 0.000 0.746 333 L CB -0.630 41.426 42.059 -0.006 0.000 0.891 333 L HN 0.143 nan 8.230 nan 0.000 0.433 334 I N -0.016 120.589 120.570 0.058 0.000 2.163 334 I HA -0.278 3.894 4.170 0.002 0.000 0.243 334 I C 2.716 178.821 176.117 -0.021 0.000 1.085 334 I CA 1.366 62.730 61.300 0.107 0.000 1.347 334 I CB -0.809 37.313 38.000 0.203 0.000 1.044 334 I HN 0.267 nan 8.210 nan 0.000 0.408 335 R N -0.281 120.098 120.500 -0.201 0.000 2.094 335 R HA -0.283 4.059 4.340 0.002 0.000 0.239 335 R C 2.281 178.423 176.300 -0.264 0.000 1.137 335 R CA 2.093 57.878 56.100 -0.526 0.000 0.943 335 R CB -0.604 29.266 30.300 -0.716 0.000 0.850 335 R HN 0.495 nan 8.270 nan 0.000 0.433 336 Q N 0.836 120.554 119.800 -0.138 0.000 2.084 336 Q HA -0.139 4.202 4.340 0.002 0.000 0.202 336 Q C 2.175 178.192 176.000 0.028 0.000 0.978 336 Q CA 1.312 57.087 55.803 -0.047 0.000 0.844 336 Q CB -0.041 28.674 28.738 -0.037 0.000 0.898 336 Q HN 0.338 nan 8.270 nan 0.000 0.426 337 L N -0.434 120.828 121.223 0.064 0.000 1.994 337 L HA -0.201 4.140 4.340 0.002 0.000 0.208 337 L C 2.424 179.394 176.870 0.167 0.000 1.071 337 L CA 1.069 55.990 54.840 0.135 0.000 0.745 337 L CB -0.592 41.585 42.059 0.196 0.000 0.892 337 L HN 0.180 nan 8.230 nan 0.000 0.431 338 V N 0.350 120.354 119.914 0.149 0.000 2.287 338 V HA -0.324 3.797 4.120 0.002 0.000 0.248 338 V C 2.313 178.522 176.094 0.193 0.000 1.053 338 V CA 2.087 64.492 62.300 0.174 0.000 1.027 338 V CB -0.368 31.584 31.823 0.216 0.000 0.646 338 V HN 0.320 nan 8.190 nan 0.000 0.447 339 I N -0.441 120.235 120.570 0.178 0.000 2.361 339 I HA -0.229 3.943 4.170 0.002 0.000 0.251 339 I C 2.469 178.664 176.117 0.130 0.000 1.133 339 I CA 1.510 62.909 61.300 0.165 0.000 1.413 339 I CB -0.329 37.754 38.000 0.139 0.000 1.073 339 I HN 0.355 nan 8.210 nan 0.000 0.424 340 E N -0.482 119.790 120.200 0.121 0.000 2.152 340 E HA -0.227 4.124 4.350 0.002 0.000 0.192 340 E C 1.828 178.511 176.600 0.139 0.000 0.983 340 E CA 0.561 57.023 56.400 0.103 0.000 0.818 340 E CB -0.036 29.710 29.700 0.077 0.000 0.758 340 E HN 0.416 nan 8.360 nan 0.000 0.467 341 H N -0.040 119.072 119.070 0.069 0.000 2.563 341 H HA 0.040 4.598 4.556 0.002 0.000 0.272 341 H C 0.601 175.958 175.328 0.048 0.000 1.005 341 H CA 0.751 56.839 56.048 0.067 0.000 1.171 341 H CB 0.148 29.957 29.762 0.078 0.000 1.351 341 H HN 0.101 nan 8.280 nan 0.000 0.602 342 L N -0.753 120.587 121.223 0.194 0.000 3.218 342 L HA 0.271 4.612 4.340 0.002 0.000 0.279 342 L C 2.024 178.946 176.870 0.087 0.000 1.287 342 L CA 0.106 55.015 54.840 0.115 0.000 1.024 342 L CB 0.789 42.892 42.059 0.073 0.000 1.409 342 L HN 0.127 nan 8.230 nan 0.000 0.580 343 G N -0.058 108.795 108.800 0.088 0.000 2.448 343 G HA2 -0.205 3.756 3.960 0.002 0.000 0.219 343 G HA3 -0.205 3.756 3.960 0.002 0.000 0.219 343 G C 1.447 176.376 174.900 0.048 0.000 1.127 343 G CA 0.906 46.041 45.100 0.060 0.000 0.766 343 G HN 0.234 nan 8.290 nan 0.000 0.552 344 V N 0.681 120.627 119.914 0.054 0.000 2.469 344 V HA -0.060 4.061 4.120 0.002 0.000 0.251 344 V C 2.506 178.617 176.094 0.029 0.000 1.064 344 V CA 1.511 63.835 62.300 0.040 0.000 1.066 344 V CB -0.139 31.711 31.823 0.045 0.000 0.667 344 V HN 0.428 nan 8.190 nan 0.000 0.461 345 L N 0.186 121.427 121.223 0.029 0.000 2.591 345 L HA 0.334 4.675 4.340 0.002 0.000 0.228 345 L C 1.650 178.532 176.870 0.019 0.000 1.133 345 L CA 0.790 55.641 54.840 0.019 0.000 0.880 345 L CB -0.517 41.550 42.059 0.014 0.000 1.033 345 L HN 0.539 nan 8.230 nan 0.000 0.450 346 G N 0.582 109.397 108.800 0.025 0.000 2.132 346 G HA2 -0.236 3.725 3.960 0.002 0.000 0.234 346 G HA3 -0.236 3.725 3.960 0.002 0.000 0.234 346 G C 0.165 175.081 174.900 0.027 0.000 0.989 346 G CA -0.359 44.754 45.100 0.023 0.000 0.676 346 G HN 0.212 nan 8.290 nan 0.000 0.522 347 L N 0.756 122.001 121.223 0.036 0.000 2.397 347 L HA 0.557 4.898 4.340 0.002 0.000 0.271 347 L C 0.323 177.217 176.870 0.041 0.000 1.148 347 L CA 0.104 54.970 54.840 0.043 0.000 0.825 347 L CB 1.053 43.149 42.059 0.061 0.000 1.117 347 L HN 0.116 nan 8.230 nan 0.000 0.456 348 T N 3.646 118.222 114.554 0.037 0.000 2.890 348 T HA 0.377 4.729 4.350 0.002 0.000 0.295 348 T C -0.417 174.300 174.700 0.029 0.000 0.993 348 T CA -0.473 61.645 62.100 0.030 0.000 0.979 348 T CB 1.585 70.466 68.868 0.021 0.000 0.967 348 T HN 0.234 nan 8.240 nan 0.000 0.441 349 L N 3.091 124.330 121.223 0.026 0.000 2.417 349 L HA 0.424 4.766 4.340 0.002 0.000 0.268 349 L C 0.171 177.043 176.870 0.004 0.000 1.158 349 L CA 0.065 54.916 54.840 0.017 0.000 0.819 349 L CB 0.669 42.733 42.059 0.009 0.000 1.112 349 L HN 0.546 nan 8.230 nan 0.000 0.458 350 D N 3.334 123.732 120.400 -0.003 0.000 2.427 350 D HA 0.130 4.771 4.640 0.002 0.000 0.226 350 D C 0.704 176.988 176.300 -0.027 0.000 1.076 350 D CA -0.251 53.741 54.000 -0.013 0.000 0.849 350 D CB 1.540 42.334 40.800 -0.012 0.000 1.052 350 D HN 0.408 nan 8.370 nan 0.000 0.515 351 V N 4.045 123.941 119.914 -0.029 0.000 2.548 351 V HA -0.141 3.981 4.120 0.002 0.000 0.249 351 V C 2.239 178.302 176.094 -0.051 0.000 1.055 351 V CA 1.027 63.303 62.300 -0.040 0.000 1.065 351 V CB -0.194 31.609 31.823 -0.033 0.000 0.681 351 V HN 0.512 nan 8.190 nan 0.000 0.462 352 E N -0.228 119.944 120.200 -0.046 0.000 2.077 352 E HA -0.186 4.165 4.350 0.002 0.000 0.193 352 E C 2.217 178.768 176.600 -0.081 0.000 0.989 352 E CA 1.243 57.608 56.400 -0.058 0.000 0.800 352 E CB -0.317 29.356 29.700 -0.046 0.000 0.746 352 E HN 0.385 nan 8.360 nan 0.000 0.452 353 M N 0.445 120.002 119.600 -0.071 0.000 2.132 353 M HA -0.097 4.385 4.480 0.002 0.000 0.263 353 M C 1.885 178.129 176.300 -0.093 0.000 1.065 353 M CA 1.059 56.309 55.300 -0.084 0.000 1.122 353 M CB -1.246 31.323 32.600 -0.051 0.000 1.365 353 M HN 0.032 nan 8.290 nan 0.000 0.411 354 N N 0.890 119.543 118.700 -0.078 0.000 2.309 354 N HA -0.109 4.633 4.740 0.002 0.000 0.182 354 N C 1.706 177.157 175.510 -0.098 0.000 1.018 354 N CA 1.921 54.917 53.050 -0.090 0.000 0.876 354 N CB -0.021 38.413 38.487 -0.087 0.000 0.972 354 N HN 0.384 nan 8.380 nan 0.000 0.434 355 K N 0.091 120.434 120.400 -0.095 0.000 2.211 355 K HA 0.019 4.340 4.320 0.002 0.000 0.203 355 K C 0.833 177.370 176.600 -0.105 0.000 1.050 355 K CA 0.837 57.069 56.287 -0.091 0.000 0.945 355 K CB -0.651 31.801 32.500 -0.079 0.000 0.732 355 K HN 0.279 nan 8.250 nan 0.000 0.451 356 Q N 1.101 120.804 119.800 -0.162 0.000 2.315 356 Q HA 0.128 4.470 4.340 0.002 0.000 0.289 356 Q C -2.085 173.860 176.000 -0.091 0.000 1.044 356 Q CA -1.939 53.716 55.803 -0.247 0.000 0.920 356 Q CB 0.646 29.051 28.738 -0.555 0.000 1.214 356 Q HN 0.381 nan 8.270 nan 0.000 0.392 357 P HA 0.037 nan 4.420 nan 0.000 0.274 357 P C 0.407 177.783 177.300 0.127 0.000 1.260 357 P CA -0.309 62.838 63.100 0.078 0.000 0.793 357 P CB 0.706 32.460 31.700 0.091 0.000 1.048 358 N N -0.219 118.521 118.700 0.067 0.000 2.453 358 N HA -0.128 4.613 4.740 0.002 0.000 0.183 358 N C 1.616 177.161 175.510 0.059 0.000 1.041 358 N CA 1.254 54.336 53.050 0.053 0.000 0.900 358 N CB -0.621 37.877 38.487 0.018 0.000 0.961 358 N HN 0.354 nan 8.380 nan 0.000 0.443 359 S N -0.933 114.797 115.700 0.051 0.000 2.420 359 S HA -0.183 4.288 4.470 0.002 0.000 0.237 359 S C 1.466 176.013 174.600 -0.089 0.000 1.023 359 S CA 0.954 59.133 58.200 -0.035 0.000 0.991 359 S CB -0.717 62.428 63.200 -0.090 0.000 0.792 359 S HN 0.488 nan 8.310 nan 0.000 0.488 360 H N 1.840 120.905 119.070 -0.009 0.000 2.547 360 H HA 0.265 4.822 4.556 0.002 0.000 0.266 360 H C 1.883 177.210 175.328 -0.001 0.000 0.988 360 H CA 0.321 56.365 56.048 -0.005 0.000 1.147 360 H CB -0.468 29.290 29.762 -0.007 0.000 1.365 360 H HN 0.630 nan 8.280 nan 0.000 0.589 361 G N 1.747 110.602 108.800 0.092 0.000 2.552 361 G HA2 -0.316 3.645 3.960 0.002 0.000 0.265 361 G HA3 -0.316 3.645 3.960 0.002 0.000 0.265 361 G C -0.284 174.652 174.900 0.060 0.000 1.234 361 G CA -0.217 44.917 45.100 0.057 0.000 0.944 361 G HN 0.456 nan 8.290 nan 0.000 0.568 362 E N 1.732 121.959 120.200 0.046 0.000 2.493 362 E HA 0.354 4.705 4.350 0.002 0.000 0.255 362 E C 0.859 177.481 176.600 0.038 0.000 0.999 362 E CA 0.823 57.244 56.400 0.034 0.000 0.934 362 E CB 0.150 29.860 29.700 0.017 0.000 0.940 362 E HN 0.697 nan 8.360 nan 0.000 0.473 363 R N 2.295 122.816 120.500 0.036 0.000 2.594 363 R HA 0.398 4.739 4.340 0.002 0.000 0.265 363 R C -1.197 175.120 176.300 0.028 0.000 1.070 363 R CA -0.803 55.316 56.100 0.033 0.000 0.909 363 R CB 0.615 30.937 30.300 0.036 0.000 1.243 363 R HN 0.309 nan 8.270 nan 0.000 0.455 364 I N 3.678 124.261 120.570 0.022 0.000 2.472 364 I HA 0.222 4.393 4.170 0.002 0.000 0.290 364 I C 1.251 177.378 176.117 0.016 0.000 1.016 364 I CA -0.537 60.778 61.300 0.025 0.000 1.348 364 I CB 1.366 39.378 38.000 0.021 0.000 1.417 364 I HN 0.716 nan 8.210 nan 0.000 0.521 365 I N 1.439 122.026 120.570 0.028 0.000 3.817 365 I HA 0.318 4.489 4.170 0.002 0.000 0.325 365 I C -0.069 176.058 176.117 0.018 0.000 1.550 365 I CA -0.275 61.030 61.300 0.009 0.000 1.100 365 I CB 0.141 38.138 38.000 -0.004 0.000 1.216 365 I HN 0.433 nan 8.210 nan 0.000 0.481 366 S N 0.911 116.627 115.700 0.027 0.000 2.568 366 S HA 0.889 5.361 4.470 0.002 0.000 0.302 366 S C 0.187 174.798 174.600 0.017 0.000 1.082 366 S CA -0.435 57.782 58.200 0.029 0.000 1.009 366 S CB 2.202 65.428 63.200 0.042 0.000 1.069 366 S HN 0.359 nan 8.310 nan 0.000 0.500 367 A N 1.512 124.341 122.820 0.015 0.000 2.292 367 A HA 0.376 4.698 4.320 0.002 0.000 0.265 367 A C 1.210 178.802 177.584 0.012 0.000 1.133 367 A CA -0.572 51.472 52.037 0.010 0.000 0.807 367 A CB -0.295 18.711 19.000 0.009 0.000 1.102 367 A HN 0.974 nan 8.150 nan 0.000 0.502 368 N N -0.043 118.663 118.700 0.010 0.000 2.135 368 N HA -0.083 4.658 4.740 0.002 0.000 0.186 368 N C -0.845 174.672 175.510 0.011 0.000 1.027 368 N CA 1.589 54.645 53.050 0.011 0.000 0.849 368 N CB -1.091 37.401 38.487 0.009 0.000 1.002 368 N HN 0.455 nan 8.380 nan 0.000 0.425 369 P HA -0.058 nan 4.420 nan 0.000 0.219 369 P C 0.408 177.717 177.300 0.014 0.000 1.146 369 P CA 0.551 63.658 63.100 0.011 0.000 0.808 369 P CB -0.062 31.644 31.700 0.011 0.000 0.779 370 S N -0.062 115.648 115.700 0.016 0.000 2.626 370 S HA -0.103 4.369 4.470 0.002 0.000 0.303 370 S C 1.274 175.884 174.600 0.017 0.000 1.256 370 S CA 0.072 58.284 58.200 0.020 0.000 1.069 370 S CB 0.058 63.273 63.200 0.025 0.000 0.807 370 S HN 0.176 nan 8.310 nan 0.000 0.500 371 Q N 2.585 122.395 119.800 0.016 0.000 2.378 371 Q HA 0.076 4.417 4.340 0.002 0.000 0.205 371 Q C -0.130 175.876 176.000 0.010 0.000 0.954 371 Q CA 0.610 56.420 55.803 0.012 0.000 0.901 371 Q CB 0.285 29.029 28.738 0.010 0.000 0.981 371 Q HN 0.516 nan 8.270 nan 0.000 0.483 372 V N 1.130 121.052 119.914 0.013 0.000 2.604 372 V HA 0.298 4.419 4.120 0.002 0.000 0.305 372 V C -0.230 175.875 176.094 0.019 0.000 1.043 372 V CA -0.795 61.511 62.300 0.010 0.000 0.888 372 V CB 1.965 33.791 31.823 0.005 0.000 0.995 372 V HN 0.106 nan 8.190 nan 0.000 0.429 373 I N 3.347 123.927 120.570 0.017 0.000 2.556 373 I HA 0.210 4.382 4.170 0.002 0.000 0.284 373 I C -0.060 176.076 176.117 0.032 0.000 1.114 373 I CA 0.313 61.628 61.300 0.024 0.000 1.418 373 I CB 0.496 38.508 38.000 0.019 0.000 1.394 373 I HN 0.531 nan 8.210 nan 0.000 0.552 374 C N 5.688 125.024 119.300 0.060 0.000 2.411 374 C HA 0.919 5.381 4.460 0.002 0.000 0.330 374 C C 0.358 175.417 174.990 0.114 0.000 1.224 374 C CA -0.378 58.706 59.018 0.110 0.000 1.770 374 C CB 0.708 28.563 27.740 0.191 0.000 2.297 374 C HN 0.899 nan 8.230 nan 0.000 0.507 375 A N 2.116 125.023 122.820 0.144 0.000 2.587 375 A HA 0.858 5.180 4.320 0.002 0.000 0.293 375 A C -1.428 176.265 177.584 0.181 0.000 1.087 375 A CA -0.363 51.743 52.037 0.116 0.000 0.692 375 A CB 0.993 20.022 19.000 0.048 0.000 1.291 375 A HN 0.655 nan 8.150 nan 0.000 0.407 376 V N 1.427 121.414 119.914 0.121 0.000 2.435 376 V HA 0.555 4.676 4.120 0.002 0.000 0.290 376 V C -0.513 175.621 176.094 0.067 0.000 1.030 376 V CA -0.175 62.197 62.300 0.119 0.000 0.881 376 V CB 1.277 33.142 31.823 0.070 0.000 0.983 376 V HN 0.653 nan 8.190 nan 0.000 0.445 377 I N 6.037 126.643 120.570 0.059 0.000 2.503 377 I HA 0.332 4.504 4.170 0.002 0.000 0.282 377 I C -2.652 173.501 176.117 0.060 0.000 1.059 377 I CA -1.927 59.395 61.300 0.038 0.000 1.081 377 I CB 2.701 40.695 38.000 -0.010 0.000 1.210 377 I HN 0.421 nan 8.210 nan 0.000 0.450 378 P HA -0.027 nan 4.420 nan 0.000 0.261 378 P C 0.124 177.504 177.300 0.134 0.000 1.183 378 P CA 0.414 63.553 63.100 0.065 0.000 0.761 378 P CB 0.480 32.210 31.700 0.050 0.000 0.785 379 T N 2.883 117.489 114.554 0.088 0.000 2.860 379 T HA 0.189 4.541 4.350 0.002 0.000 0.299 379 T C 0.191 174.830 174.700 -0.101 0.000 1.045 379 T CA -0.044 62.127 62.100 0.118 0.000 1.071 379 T CB -0.190 68.735 68.868 0.095 0.000 0.985 379 T HN 0.273 nan 8.240 nan 0.000 0.537 380 N N 1.898 120.300 118.700 -0.497 0.000 2.751 380 N HA 0.179 4.920 4.740 0.002 0.000 0.234 380 N C 0.372 175.496 175.510 -0.643 0.000 1.403 380 N CA -0.271 52.413 53.050 -0.610 0.000 0.747 380 N CB 0.869 38.950 38.487 -0.676 0.000 1.326 380 N HN 0.698 nan 8.380 nan 0.000 0.532 381 E N 0.329 120.333 120.200 -0.327 0.000 2.106 381 E HA -0.146 4.205 4.350 0.002 0.000 0.192 381 E C 0.645 177.125 176.600 -0.201 0.000 0.984 381 E CA 1.353 57.619 56.400 -0.224 0.000 0.806 381 E CB 0.378 30.011 29.700 -0.112 0.000 0.750 381 E HN 0.485 nan 8.360 nan 0.000 0.458 382 E N 0.808 120.896 120.200 -0.186 0.000 2.153 382 E HA -0.176 4.175 4.350 0.002 0.000 0.194 382 E C 1.805 178.313 176.600 -0.153 0.000 0.988 382 E CA 0.951 57.262 56.400 -0.148 0.000 0.811 382 E CB -0.010 29.613 29.700 -0.129 0.000 0.746 382 E HN 0.085 nan 8.360 nan 0.000 0.466 383 K N 0.018 120.292 120.400 -0.211 0.000 2.116 383 K HA -0.088 4.234 4.320 0.002 0.000 0.203 383 K C 2.053 178.574 176.600 -0.131 0.000 1.052 383 K CA 0.960 57.144 56.287 -0.172 0.000 0.952 383 K CB -0.015 32.357 32.500 -0.213 0.000 0.729 383 K HN 0.051 nan 8.250 nan 0.000 0.446 384 M N 1.354 120.837 119.600 -0.196 0.000 2.117 384 M HA -0.083 4.399 4.480 0.002 0.000 0.262 384 M C 1.643 177.910 176.300 -0.054 0.000 1.065 384 M CA 1.499 56.763 55.300 -0.060 0.000 1.114 384 M CB -0.096 32.475 32.600 -0.049 0.000 1.361 384 M HN 0.192 nan 8.290 nan 0.000 0.408 385 I N -0.315 120.202 120.570 -0.088 0.000 2.226 385 I HA -0.278 3.893 4.170 0.002 0.000 0.245 385 I C 2.383 178.462 176.117 -0.064 0.000 1.100 385 I CA 1.234 62.485 61.300 -0.082 0.000 1.374 385 I CB -0.808 37.130 38.000 -0.104 0.000 1.057 385 I HN 0.393 nan 8.210 nan 0.000 0.413 386 A N 0.900 123.682 122.820 -0.064 0.000 1.898 386 A HA -0.137 4.184 4.320 0.002 0.000 0.216 386 A C 2.293 179.870 177.584 -0.012 0.000 1.181 386 A CA 1.258 53.268 52.037 -0.044 0.000 0.620 386 A CB -0.810 18.161 19.000 -0.049 0.000 0.819 386 A HN 0.364 nan 8.150 nan 0.000 0.442 387 L N -0.493 120.731 121.223 0.000 0.000 2.079 387 L HA -0.217 4.124 4.340 0.002 0.000 0.210 387 L C 2.065 178.962 176.870 0.046 0.000 1.081 387 L CA 1.483 56.343 54.840 0.033 0.000 0.752 387 L CB -0.591 41.497 42.059 0.048 0.000 0.896 387 L HN 0.298 nan 8.230 nan 0.000 0.433 388 D N -0.065 120.344 120.400 0.015 0.000 2.117 388 D HA -0.137 4.504 4.640 0.002 0.000 0.198 388 D C 2.228 178.561 176.300 0.054 0.000 0.982 388 D CA 1.420 55.426 54.000 0.009 0.000 0.828 388 D CB -0.065 40.722 40.800 -0.021 0.000 0.967 388 D HN 0.300 nan 8.370 nan 0.000 0.464 389 A N 0.533 123.368 122.820 0.024 0.000 1.877 389 A HA -0.146 4.175 4.320 0.002 0.000 0.216 389 A C 2.352 179.965 177.584 0.049 0.000 1.186 389 A CA 1.012 53.062 52.037 0.023 0.000 0.620 389 A CB -0.816 18.173 19.000 -0.018 0.000 0.822 389 A HN 0.186 nan 8.150 nan 0.000 0.443 390 I N -1.111 119.488 120.570 0.048 0.000 2.118 390 I HA -0.354 3.817 4.170 0.002 0.000 0.241 390 I C 2.514 178.680 176.117 0.080 0.000 1.070 390 I CA 2.122 63.452 61.300 0.050 0.000 1.327 390 I CB -0.598 37.428 38.000 0.044 0.000 1.034 390 I HN 0.669 nan 8.210 nan 0.000 0.405 391 H N 1.067 120.144 119.070 0.012 0.000 2.319 391 H HA -0.201 4.357 4.556 0.002 0.000 0.297 391 H C 2.135 177.475 175.328 0.019 0.000 1.097 391 H CA 1.903 57.962 56.048 0.018 0.000 1.285 391 H CB -0.122 29.655 29.762 0.025 0.000 1.368 391 H HN 0.230 nan 8.280 nan 0.000 0.495 392 L N -0.026 121.342 121.223 0.242 0.000 2.362 392 L HA -0.020 4.322 4.340 0.002 0.000 0.219 392 L C 2.703 179.600 176.870 0.045 0.000 1.134 392 L CA 0.627 55.563 54.840 0.160 0.000 0.807 392 L CB -0.326 41.828 42.059 0.158 0.000 0.927 392 L HN 0.541 nan 8.230 nan 0.000 0.447 393 G N -0.238 108.577 108.800 0.025 0.000 2.509 393 G HA2 -0.206 3.755 3.960 0.002 0.000 0.218 393 G HA3 -0.206 3.755 3.960 0.002 0.000 0.218 393 G C 1.214 176.103 174.900 -0.018 0.000 1.124 393 G CA 0.306 45.409 45.100 0.005 0.000 0.776 393 G HN 0.355 nan 8.290 nan 0.000 0.547 394 N N -0.070 118.596 118.700 -0.056 0.000 2.398 394 N HA 0.076 4.817 4.740 0.002 0.000 0.188 394 N C 0.484 175.953 175.510 -0.069 0.000 1.122 394 N CA 0.001 53.006 53.050 -0.075 0.000 0.866 394 N CB 0.776 39.188 38.487 -0.124 0.000 0.970 394 N HN 0.115 nan 8.380 nan 0.000 0.462 395 V N 1.592 121.477 119.914 -0.049 0.000 2.904 395 V HA 0.166 4.287 4.120 0.002 0.000 0.305 395 V C 0.339 176.433 176.094 0.000 0.000 1.067 395 V CA -0.490 61.798 62.300 -0.021 0.000 1.044 395 V CB 1.342 33.172 31.823 0.013 0.000 1.050 395 V HN -0.022 nan 8.190 nan 0.000 0.475 396 K N 3.248 123.653 120.400 0.008 0.000 2.316 396 K HA 0.730 5.051 4.320 0.002 0.000 0.267 396 K C -0.174 176.439 176.600 0.023 0.000 1.025 396 K CA -0.054 56.241 56.287 0.014 0.000 0.896 396 K CB 1.500 34.006 32.500 0.010 0.000 1.124 396 K HN 0.748 nan 8.250 nan 0.000 0.451 397 A N 0.000 122.836 122.820 0.026 0.000 2.254 397 A HA 0.000 4.321 4.320 0.002 0.000 0.244 397 A CA 0.000 52.056 52.037 0.032 0.000 0.836 397 A CB 0.000 19.023 19.000 0.038 0.000 0.831 397 A HN 0.000 nan 8.150 nan 0.000 0.486