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 3jzd_1_C DATA FIRST_RESID 4 DATA SEQUENCE SQPFIYEAHA ARVVFGAGSS SQVAAEVERL GAKRALVLCT PNQQAEAERI DATA SEQUENCE ADLLGPLSAG VYAGAVXHVP IESARDATAR AREAGADCAV AVGGGSTTGL DATA SEQUENCE GKAIALETGX PIVAIPTTYA GSEVTPVYGL TEAGTKRTGR DPRVLPRTVI DATA SEQUENCE YDPALTVGLP RGLSVTSALN AIAHAAEGLY ARDANPVXSL XAEEGIRALA DATA SEQUENCE AGIPAVFNDP ADLDARSQCL YGAWLCGTVL GGVGXALHHK LCHTLGGSFN DATA SEQUENCE LPHAETHTIV LPHALAYNAA AVPEAXARIR RATGAGEQSA AATLFDLAQR DATA SEQUENCE HGAPVALRDI GXREEDLDRA ADIALASPYW NPRPIEREPI RALLQAAYEG DATA SEQUENCE VRPD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.651 174.600 0.086 0.000 1.055 4 S CA 0.000 58.243 58.200 0.072 0.000 1.107 4 S CB 0.000 63.228 63.200 0.046 0.000 0.593 5 Q N 1.882 121.745 119.800 0.104 0.000 2.312 5 Q HA 0.723 5.063 4.340 -0.000 0.000 0.236 5 Q C -2.556 173.546 176.000 0.170 0.000 0.965 5 Q CA -1.372 54.493 55.803 0.104 0.000 0.894 5 Q CB -0.893 27.899 28.738 0.089 0.000 1.225 5 Q HN 0.489 nan 8.270 nan 0.000 0.478 6 P HA 0.605 nan 4.420 nan 0.000 0.275 6 P C -0.950 176.441 177.300 0.152 0.000 1.228 6 P CA -0.090 63.032 63.100 0.037 0.000 0.786 6 P CB 0.138 31.823 31.700 -0.025 0.000 0.927 7 F N -0.804 119.144 119.950 -0.003 0.000 2.715 7 F HA 0.701 5.228 4.527 -0.000 0.000 0.318 7 F C -1.259 174.548 175.800 0.011 0.000 1.141 7 F CA -1.425 56.575 58.000 -0.000 0.000 0.950 7 F CB 1.101 40.108 39.000 0.011 0.000 1.374 7 F HN 0.031 nan 8.300 nan 0.000 0.477 8 I N 2.084 122.796 120.570 0.236 0.000 2.418 8 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 8 I C -1.638 174.651 176.117 0.287 0.000 1.008 8 I CA -0.828 60.561 61.300 0.148 0.000 1.104 8 I CB 1.971 39.999 38.000 0.046 0.000 1.264 8 I HN 0.745 nan 8.210 nan 0.000 0.438 9 Y N 6.570 126.981 120.300 0.185 0.000 2.409 9 Y HA 0.540 5.090 4.550 -0.000 0.000 0.339 9 Y C -0.688 175.227 175.900 0.026 0.000 1.033 9 Y CA -0.300 57.877 58.100 0.129 0.000 1.094 9 Y CB 1.435 40.013 38.460 0.196 0.000 1.210 9 Y HN 0.500 nan 8.280 nan 0.000 0.456 10 E N 3.935 123.722 120.200 -0.690 0.000 2.292 10 E HA 0.685 5.035 4.350 -0.000 0.000 0.272 10 E C -1.624 174.410 176.600 -0.943 0.000 0.881 10 E CA -1.191 54.845 56.400 -0.606 0.000 0.754 10 E CB 2.031 31.526 29.700 -0.342 0.000 1.201 10 E HN 0.750 nan 8.360 nan 0.000 0.425 11 A N 3.148 125.610 122.820 -0.596 0.000 2.355 11 A HA 0.540 4.860 4.320 -0.000 0.000 0.317 11 A C -0.915 176.503 177.584 -0.277 0.000 1.094 11 A CA -0.740 51.050 52.037 -0.412 0.000 0.764 11 A CB 0.784 19.759 19.000 -0.040 0.000 1.230 11 A HN 0.576 nan 8.150 nan 0.000 0.448 12 H N 1.093 120.142 119.070 -0.034 0.000 2.505 12 H HA 0.495 5.051 4.556 -0.000 0.000 0.351 12 H C 0.843 176.197 175.328 0.043 0.000 1.151 12 H CA 0.362 56.413 56.048 0.005 0.000 1.339 12 H CB 1.470 31.240 29.762 0.013 0.000 1.483 12 H HN 0.866 nan 8.280 nan 0.000 0.558 13 A N 1.390 124.314 122.820 0.173 0.000 2.540 13 A HA 0.454 4.774 4.320 -0.000 0.000 0.239 13 A C 0.161 177.827 177.584 0.137 0.000 1.061 13 A CA 0.585 52.696 52.037 0.124 0.000 0.758 13 A CB -0.248 18.804 19.000 0.087 0.000 0.991 13 A HN 0.834 nan 8.150 nan 0.000 0.502 14 A N 2.244 125.142 122.820 0.130 0.000 2.594 14 A HA 0.790 5.110 4.320 -0.000 0.000 0.295 14 A C -0.350 177.296 177.584 0.104 0.000 1.071 14 A CA -0.609 51.509 52.037 0.134 0.000 0.685 14 A CB 1.235 20.364 19.000 0.215 0.000 1.285 14 A HN 1.114 nan 8.150 nan 0.000 0.405 15 R N 1.318 121.855 120.500 0.062 0.000 2.502 15 R HA 0.626 4.966 4.340 -0.000 0.000 0.298 15 R C -2.226 174.059 176.300 -0.025 0.000 1.018 15 R CA -0.274 55.844 56.100 0.031 0.000 0.899 15 R CB 1.767 32.075 30.300 0.013 0.000 1.181 15 R HN 0.557 nan 8.270 nan 0.000 0.444 16 V N 5.122 125.011 119.914 -0.042 0.000 2.444 16 V HA 0.399 4.519 4.120 -0.000 0.000 0.294 16 V C -0.530 175.519 176.094 -0.075 0.000 1.022 16 V CA -0.797 61.411 62.300 -0.153 0.000 0.850 16 V CB 1.930 33.513 31.823 -0.401 0.000 0.992 16 V HN 0.492 nan 8.190 nan 0.000 0.426 17 V N 5.778 125.655 119.914 -0.062 0.000 2.334 17 V HA 0.481 4.601 4.120 -0.000 0.000 0.281 17 V C -0.695 175.435 176.094 0.060 0.000 1.016 17 V CA -0.410 61.891 62.300 0.001 0.000 0.832 17 V CB 1.249 33.052 31.823 -0.033 0.000 0.999 17 V HN 0.696 nan 8.190 nan 0.000 0.439 18 F N 3.408 123.345 119.950 -0.021 0.000 2.482 18 F HA 0.912 5.439 4.527 -0.000 0.000 0.331 18 F C 0.396 176.214 175.800 0.029 0.000 1.115 18 F CA 0.197 58.216 58.000 0.031 0.000 0.955 18 F CB 1.979 40.984 39.000 0.008 0.000 1.136 18 F HN 0.735 nan 8.300 nan 0.000 0.452 19 G N 2.945 111.559 108.800 -0.310 0.000 2.312 19 G HA2 0.478 4.438 3.960 -0.000 0.000 0.347 19 G HA3 0.478 4.438 3.960 -0.000 0.000 0.347 19 G C -1.537 173.277 174.900 -0.143 0.000 1.564 19 G CA -0.561 44.481 45.100 -0.098 0.000 0.981 19 G HN 1.071 nan 8.290 nan 0.000 0.678 20 A N -0.063 122.713 122.820 -0.073 0.000 2.566 20 A HA 0.576 4.896 4.320 -0.000 0.000 0.245 20 A C 1.936 179.497 177.584 -0.039 0.000 1.056 20 A CA 2.276 54.282 52.037 -0.051 0.000 0.757 20 A CB -0.220 18.772 19.000 -0.013 0.000 0.979 20 A HN 2.943 nan 8.150 nan 0.000 0.508 21 G N 1.581 110.354 108.800 -0.044 0.000 2.179 21 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 21 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 21 G C 1.293 176.170 174.900 -0.039 0.000 0.977 21 G CA 1.202 46.282 45.100 -0.033 0.000 0.641 21 G HN 2.114 nan 8.290 nan 0.000 0.533 22 S N 0.639 116.305 115.700 -0.056 0.000 2.419 22 S HA -0.102 4.367 4.470 -0.000 0.000 0.233 22 S C 2.551 177.118 174.600 -0.055 0.000 1.016 22 S CA 1.963 60.129 58.200 -0.056 0.000 0.974 22 S CB -0.593 62.558 63.200 -0.081 0.000 0.786 22 S HN 1.773 nan 8.310 nan 0.000 0.492 23 S N 2.557 118.222 115.700 -0.059 0.000 2.442 23 S HA -0.125 4.345 4.470 -0.000 0.000 0.236 23 S C 1.943 176.519 174.600 -0.040 0.000 1.007 23 S CA 1.109 59.276 58.200 -0.054 0.000 0.965 23 S CB -1.133 62.036 63.200 -0.052 0.000 0.773 23 S HN 0.835 nan 8.310 nan 0.000 0.504 24 S N 1.421 117.101 115.700 -0.033 0.000 2.500 24 S HA -0.082 4.388 4.470 -0.000 0.000 0.239 24 S C 1.553 176.139 174.600 -0.024 0.000 0.989 24 S CA 0.603 58.788 58.200 -0.025 0.000 0.951 24 S CB -0.631 62.557 63.200 -0.020 0.000 0.759 24 S HN 0.744 nan 8.310 nan 0.000 0.523 25 Q N 0.213 119.997 119.800 -0.027 0.000 2.320 25 Q HA 0.288 4.628 4.340 -0.000 0.000 0.201 25 Q C 1.754 177.736 176.000 -0.029 0.000 0.910 25 Q CA 0.079 55.867 55.803 -0.024 0.000 0.946 25 Q CB 0.119 28.844 28.738 -0.023 0.000 1.062 25 Q HN 0.482 nan 8.270 nan 0.000 0.503 26 V N 0.985 120.879 119.914 -0.033 0.000 2.332 26 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 26 V C 2.135 178.211 176.094 -0.029 0.000 1.055 26 V CA 2.255 64.533 62.300 -0.036 0.000 1.038 26 V CB -0.419 31.381 31.823 -0.038 0.000 0.651 26 V HN 0.461 nan 8.190 nan 0.000 0.450 27 A N -0.127 122.679 122.820 -0.023 0.000 1.883 27 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 27 A C 2.432 180.005 177.584 -0.018 0.000 1.186 27 A CA 2.472 54.497 52.037 -0.019 0.000 0.624 27 A CB -1.110 17.880 19.000 -0.016 0.000 0.822 27 A HN 0.859 nan 8.150 nan 0.000 0.444 28 A N -0.759 122.051 122.820 -0.017 0.000 1.930 28 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 28 A C 1.953 179.526 177.584 -0.017 0.000 1.175 28 A CA 1.578 53.606 52.037 -0.015 0.000 0.627 28 A CB -0.367 18.625 19.000 -0.012 0.000 0.815 28 A HN 0.487 nan 8.150 nan 0.000 0.443 29 E N -0.118 120.068 120.200 -0.023 0.000 2.106 29 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 29 E C 2.192 178.776 176.600 -0.026 0.000 0.984 29 E CA 1.151 57.535 56.400 -0.026 0.000 0.806 29 E CB -0.537 29.140 29.700 -0.037 0.000 0.750 29 E HN 0.379 nan 8.360 nan 0.000 0.458 30 V N 1.822 121.720 119.914 -0.026 0.000 2.343 30 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 30 V C 2.184 178.267 176.094 -0.019 0.000 1.051 30 V CA 1.856 64.142 62.300 -0.024 0.000 1.036 30 V CB -0.418 31.391 31.823 -0.024 0.000 0.654 30 V HN 0.258 nan 8.190 nan 0.000 0.451 31 E N -0.334 119.856 120.200 -0.016 0.000 2.077 31 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 31 E C 2.424 179.018 176.600 -0.011 0.000 0.989 31 E CA 1.056 57.449 56.400 -0.013 0.000 0.800 31 E CB -0.215 29.478 29.700 -0.011 0.000 0.746 31 E HN 0.426 nan 8.360 nan 0.000 0.452 32 R N 0.769 121.262 120.500 -0.011 0.000 2.127 32 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 32 R C 1.929 178.225 176.300 -0.008 0.000 1.134 32 R CA 0.938 57.033 56.100 -0.008 0.000 0.975 32 R CB -0.067 30.227 30.300 -0.009 0.000 0.865 32 R HN 0.165 nan 8.270 nan 0.000 0.447 33 L N -0.788 120.428 121.223 -0.012 0.000 2.591 33 L HA 0.201 4.541 4.340 -0.000 0.000 0.228 33 L C 1.151 178.014 176.870 -0.011 0.000 1.133 33 L CA 0.460 55.293 54.840 -0.012 0.000 0.880 33 L CB 0.336 42.385 42.059 -0.016 0.000 1.033 33 L HN 0.492 nan 8.230 nan 0.000 0.450 34 G N 0.347 109.141 108.800 -0.010 0.000 2.147 34 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 34 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 34 G C 0.323 175.216 174.900 -0.012 0.000 1.005 34 G CA 0.097 45.192 45.100 -0.010 0.000 0.713 34 G HN 0.504 nan 8.290 nan 0.000 0.515 35 A N -0.976 121.836 122.820 -0.014 0.000 2.304 35 A HA 0.784 5.104 4.320 -0.000 0.000 0.271 35 A C 0.997 178.572 177.584 -0.014 0.000 1.091 35 A CA 0.750 52.777 52.037 -0.016 0.000 0.812 35 A CB 0.979 19.967 19.000 -0.020 0.000 1.056 35 A HN 0.756 nan 8.150 nan 0.000 0.489 36 K N -0.319 120.072 120.400 -0.014 0.000 2.521 36 K HA 0.174 4.494 4.320 -0.000 0.000 0.213 36 K C -0.098 176.494 176.600 -0.013 0.000 1.223 36 K CA 0.608 56.887 56.287 -0.013 0.000 1.013 36 K CB 0.693 33.186 32.500 -0.011 0.000 1.017 36 K HN 0.863 nan 8.250 nan 0.000 0.591 37 R N 0.217 120.708 120.500 -0.015 0.000 2.734 37 R HA 0.620 4.960 4.340 -0.000 0.000 0.268 37 R C -0.786 175.504 176.300 -0.017 0.000 1.785 37 R CA -0.386 55.706 56.100 -0.014 0.000 1.461 37 R CB 1.169 31.461 30.300 -0.014 0.000 1.308 37 R HN 0.084 nan 8.270 nan 0.000 0.586 38 A N 3.361 126.172 122.820 -0.016 0.000 2.309 38 A HA 0.382 4.702 4.320 -0.000 0.000 0.290 38 A C -0.379 177.197 177.584 -0.013 0.000 1.206 38 A CA -0.630 51.396 52.037 -0.018 0.000 0.850 38 A CB 0.564 19.552 19.000 -0.020 0.000 1.118 38 A HN 0.635 nan 8.150 nan 0.000 0.523 39 L N 4.578 125.792 121.223 -0.015 0.000 2.265 39 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 39 L C -0.254 176.617 176.870 0.003 0.000 1.058 39 L CA 0.102 54.940 54.840 -0.004 0.000 0.809 39 L CB 1.202 43.253 42.059 -0.013 0.000 1.179 39 L HN 0.433 nan 8.230 nan 0.000 0.429 40 V N 6.713 126.636 119.914 0.016 0.000 2.530 40 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 40 V C 0.341 176.465 176.094 0.050 0.000 1.048 40 V CA -0.407 61.904 62.300 0.017 0.000 0.997 40 V CB 0.978 32.806 31.823 0.008 0.000 0.987 40 V HN 0.598 nan 8.190 nan 0.000 0.477 41 L N 5.404 126.655 121.223 0.046 0.000 2.334 41 L HA 0.886 5.226 4.340 -0.000 0.000 0.276 41 L C -0.145 176.760 176.870 0.059 0.000 1.014 41 L CA -0.385 54.510 54.840 0.092 0.000 0.815 41 L CB 1.792 43.892 42.059 0.069 0.000 1.268 41 L HN 0.953 nan 8.230 nan 0.000 0.428 42 C N -1.019 118.321 119.300 0.067 0.000 3.295 42 C HA 0.700 5.160 4.460 -0.000 0.000 0.341 42 C C 0.228 175.218 174.990 0.001 0.000 1.418 42 C CA -0.610 58.419 59.018 0.019 0.000 1.240 42 C CB 1.315 29.052 27.740 -0.004 0.000 1.562 42 C HN 0.919 nan 8.230 nan 0.000 0.457 43 T N -1.754 112.790 114.554 -0.016 0.000 2.874 43 T HA 0.598 4.948 4.350 -0.000 0.000 0.281 43 T C -1.846 172.826 174.700 -0.047 0.000 0.994 43 T CA -0.860 61.222 62.100 -0.031 0.000 1.015 43 T CB 0.872 69.723 68.868 -0.027 0.000 1.028 43 T HN 0.594 nan 8.240 nan 0.000 0.523 44 P HA 0.027 nan 4.420 nan 0.000 0.218 44 P C 1.793 179.068 177.300 -0.041 0.000 1.149 44 P CA 1.515 64.581 63.100 -0.058 0.000 0.817 44 P CB -0.576 31.090 31.700 -0.058 0.000 0.785 45 N N -0.273 118.407 118.700 -0.034 0.000 2.430 45 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 45 N C 1.510 177.004 175.510 -0.028 0.000 1.032 45 N CA 1.104 54.138 53.050 -0.028 0.000 0.893 45 N CB -1.087 37.385 38.487 -0.025 0.000 0.957 45 N HN 0.378 nan 8.380 nan 0.000 0.442 46 Q N -1.275 118.508 119.800 -0.030 0.000 2.141 46 Q HA 0.148 4.488 4.340 -0.000 0.000 0.248 46 Q C 0.746 176.730 176.000 -0.027 0.000 0.834 46 Q CA -0.234 55.552 55.803 -0.027 0.000 1.096 46 Q CB 0.621 29.343 28.738 -0.027 0.000 1.189 46 Q HN 0.677 nan 8.270 nan 0.000 0.471 47 Q N 0.022 119.805 119.800 -0.030 0.000 2.291 47 Q HA -0.123 4.217 4.340 -0.000 0.000 0.206 47 Q C 1.930 177.916 176.000 -0.024 0.000 0.976 47 Q CA 1.244 57.029 55.803 -0.030 0.000 0.875 47 Q CB 0.036 28.752 28.738 -0.036 0.000 0.927 47 Q HN 0.379 nan 8.270 nan 0.000 0.450 48 A N 1.384 124.191 122.820 -0.023 0.000 1.873 48 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 48 A C 1.828 179.401 177.584 -0.019 0.000 1.186 48 A CA 1.552 53.577 52.037 -0.020 0.000 0.616 48 A CB -0.274 18.715 19.000 -0.019 0.000 0.823 48 A HN 0.239 nan 8.150 nan 0.000 0.442 49 E N 0.253 120.440 120.200 -0.021 0.000 2.072 49 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 49 E C 2.183 178.771 176.600 -0.020 0.000 0.985 49 E CA 1.205 57.592 56.400 -0.021 0.000 0.801 49 E CB -0.476 29.209 29.700 -0.024 0.000 0.750 49 E HN 0.568 nan 8.360 nan 0.000 0.452 50 A N 1.075 123.884 122.820 -0.019 0.000 1.908 50 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 50 A C 2.343 179.919 177.584 -0.013 0.000 1.181 50 A CA 2.421 54.450 52.037 -0.015 0.000 0.627 50 A CB -1.161 17.832 19.000 -0.012 0.000 0.818 50 A HN 0.362 nan 8.150 nan 0.000 0.445 51 E N 0.157 120.348 120.200 -0.014 0.000 2.072 51 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 51 E C 2.099 178.691 176.600 -0.013 0.000 0.985 51 E CA 1.438 57.830 56.400 -0.013 0.000 0.801 51 E CB -0.617 29.075 29.700 -0.014 0.000 0.750 51 E HN 0.770 nan 8.360 nan 0.000 0.452 52 R N -0.236 120.255 120.500 -0.015 0.000 2.083 52 R HA -0.066 4.274 4.340 -0.000 0.000 0.237 52 R C 2.461 178.751 176.300 -0.017 0.000 1.137 52 R CA 1.612 57.703 56.100 -0.016 0.000 0.951 52 R CB -0.441 29.849 30.300 -0.017 0.000 0.851 52 R HN 0.365 nan 8.270 nan 0.000 0.434 53 I N 0.877 121.436 120.570 -0.018 0.000 2.142 53 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 53 I C 2.558 178.665 176.117 -0.016 0.000 1.078 53 I CA 1.528 62.816 61.300 -0.020 0.000 1.343 53 I CB -1.549 36.437 38.000 -0.023 0.000 1.046 53 I HN 0.179 nan 8.210 nan 0.000 0.405 54 A N 0.744 123.557 122.820 -0.013 0.000 1.917 54 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 54 A C 2.032 179.610 177.584 -0.010 0.000 1.182 54 A CA 2.244 54.275 52.037 -0.009 0.000 0.633 54 A CB -0.718 18.278 19.000 -0.006 0.000 0.819 54 A HN 0.409 nan 8.150 nan 0.000 0.448 55 D N -0.177 120.216 120.400 -0.011 0.000 2.117 55 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 55 D C 1.964 178.257 176.300 -0.012 0.000 0.982 55 D CA 1.036 55.030 54.000 -0.011 0.000 0.828 55 D CB -0.330 40.463 40.800 -0.011 0.000 0.967 55 D HN 0.464 nan 8.370 nan 0.000 0.464 56 L N 0.447 121.662 121.223 -0.014 0.000 2.083 56 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 56 L C 2.527 179.388 176.870 -0.014 0.000 1.083 56 L CA 0.513 55.344 54.840 -0.015 0.000 0.752 56 L CB -0.267 41.781 42.059 -0.018 0.000 0.899 56 L HN 0.029 nan 8.230 nan 0.000 0.433 57 L N -0.756 120.458 121.223 -0.015 0.000 2.191 57 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 57 L C 1.863 178.726 176.870 -0.011 0.000 1.103 57 L CA 0.758 55.589 54.840 -0.014 0.000 0.769 57 L CB -1.062 40.989 42.059 -0.014 0.000 0.908 57 L HN 0.509 nan 8.230 nan 0.000 0.438 58 G N 0.714 109.508 108.800 -0.010 0.000 2.660 58 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.321 58 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.321 58 G C -1.162 173.733 174.900 -0.008 0.000 1.246 58 G CA 0.378 45.473 45.100 -0.009 0.000 1.000 58 G HN 0.287 nan 8.290 nan 0.000 0.550 59 P HA 0.063 nan 4.420 nan 0.000 0.226 59 P C 1.889 179.185 177.300 -0.008 0.000 1.153 59 P CA 1.196 64.292 63.100 -0.007 0.000 0.777 59 P CB -0.119 31.577 31.700 -0.007 0.000 0.794 60 L N -0.906 120.311 121.223 -0.009 0.000 2.599 60 L HA 0.080 4.420 4.340 -0.000 0.000 0.230 60 L C 1.411 178.275 176.870 -0.010 0.000 1.141 60 L CA 0.066 54.899 54.840 -0.010 0.000 0.877 60 L CB -0.428 41.623 42.059 -0.012 0.000 1.009 60 L HN -0.056 nan 8.230 nan 0.000 0.447 61 S N 0.152 115.847 115.700 -0.009 0.000 2.548 61 S HA 0.400 4.870 4.470 -0.000 0.000 0.277 61 S C 0.853 175.450 174.600 -0.005 0.000 1.315 61 S CA -0.064 58.132 58.200 -0.007 0.000 1.050 61 S CB 1.459 64.655 63.200 -0.006 0.000 0.918 61 S HN 0.266 nan 8.310 nan 0.000 0.497 62 A N 3.826 126.644 122.820 -0.003 0.000 2.465 62 A HA 0.648 4.968 4.320 -0.000 0.000 0.255 62 A C 1.068 178.657 177.584 0.008 0.000 1.274 62 A CA 0.311 52.347 52.037 -0.001 0.000 0.920 62 A CB -0.995 18.001 19.000 -0.006 0.000 1.033 62 A HN 1.875 nan 8.150 nan 0.000 0.516 63 G N -1.487 107.318 108.800 0.009 0.000 2.685 63 G HA2 0.077 4.037 3.960 -0.000 0.000 0.387 63 G HA3 0.077 4.037 3.960 -0.000 0.000 0.387 63 G C -0.680 174.237 174.900 0.029 0.000 1.324 63 G CA -0.447 44.663 45.100 0.017 0.000 0.878 63 G HN 0.919 nan 8.290 nan 0.000 0.527 64 V N 0.320 120.256 119.914 0.036 0.000 2.513 64 V HA 0.634 4.754 4.120 -0.000 0.000 0.299 64 V C -0.460 175.690 176.094 0.094 0.000 1.035 64 V CA -0.512 61.818 62.300 0.049 0.000 0.889 64 V CB 1.753 33.585 31.823 0.015 0.000 0.988 64 V HN 1.063 nan 8.190 nan 0.000 0.440 65 Y N 3.513 123.802 120.300 -0.018 0.000 2.345 65 Y HA 0.648 5.198 4.550 -0.000 0.000 0.331 65 Y C 0.506 176.396 175.900 -0.017 0.000 0.959 65 Y CA -0.689 57.401 58.100 -0.016 0.000 1.204 65 Y CB 1.475 39.925 38.460 -0.017 0.000 1.135 65 Y HN 0.665 nan 8.280 nan 0.000 0.477 66 A N 4.089 126.706 122.820 -0.339 0.000 2.640 66 A HA 0.340 4.660 4.320 -0.000 0.000 0.282 66 A C 1.234 178.618 177.584 -0.332 0.000 1.357 66 A CA 0.350 52.244 52.037 -0.238 0.000 0.946 66 A CB -0.837 18.069 19.000 -0.156 0.000 1.065 66 A HN 1.005 nan 8.150 nan 0.000 0.541 67 G N -0.170 108.262 108.800 -0.614 0.000 3.820 67 G HA2 0.453 4.413 3.960 -0.000 0.000 0.293 67 G HA3 0.453 4.413 3.960 -0.000 0.000 0.293 67 G C 0.452 175.376 174.900 0.041 0.000 1.152 67 G CA 0.511 45.388 45.100 -0.372 0.000 0.921 67 G HN 0.697 nan 8.290 nan 0.000 0.544 68 A N 0.077 122.933 122.820 0.060 0.000 2.440 68 A HA 0.704 5.024 4.320 -0.000 0.000 0.251 68 A C -0.077 177.524 177.584 0.029 0.000 1.089 68 A CA 0.014 52.100 52.037 0.080 0.000 0.779 68 A CB 0.994 20.025 19.000 0.053 0.000 1.022 68 A HN 0.334 nan 8.150 nan 0.000 0.492 72 V N 1.289 121.261 119.914 0.097 0.000 5.898 72 V HA -0.209 3.911 4.120 -0.000 0.000 0.185 72 V C -2.414 173.730 176.094 0.082 0.000 0.709 72 V CA 0.174 62.522 62.300 0.080 0.000 0.601 72 V CB -1.307 30.562 31.823 0.077 0.000 0.554 72 V HN 0.211 nan 8.190 nan 0.000 0.405 73 P HA 0.137 nan 4.420 nan 0.000 0.264 73 P C 1.158 178.488 177.300 0.051 0.000 1.193 73 P CA 0.154 63.291 63.100 0.062 0.000 0.763 73 P CB 0.682 32.416 31.700 0.056 0.000 0.810 74 I N 3.152 123.747 120.570 0.043 0.000 2.530 74 I HA -0.257 3.913 4.170 -0.000 0.000 0.257 74 I C 1.924 178.054 176.117 0.022 0.000 1.179 74 I CA 1.302 62.620 61.300 0.030 0.000 1.440 74 I CB 0.026 38.042 38.000 0.026 0.000 1.087 74 I HN 0.400 nan 8.210 nan 0.000 0.440 75 E N -0.018 120.200 120.200 0.030 0.000 2.150 75 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 75 E C 2.020 178.650 176.600 0.049 0.000 0.985 75 E CA 1.398 57.817 56.400 0.033 0.000 0.814 75 E CB -0.567 29.153 29.700 0.034 0.000 0.752 75 E HN 0.413 nan 8.360 nan 0.000 0.466 76 S N 1.625 117.365 115.700 0.067 0.000 2.371 76 S HA 0.015 4.485 4.470 -0.000 0.000 0.224 76 S C 2.186 176.810 174.600 0.039 0.000 1.029 76 S CA 0.962 59.232 58.200 0.116 0.000 0.978 76 S CB -0.290 62.990 63.200 0.134 0.000 0.833 76 S HN 0.516 nan 8.310 nan 0.000 0.466 77 A N 2.563 125.387 122.820 0.007 0.000 1.849 77 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 77 A C 2.163 179.700 177.584 -0.078 0.000 1.202 77 A CA 1.839 53.851 52.037 -0.042 0.000 0.629 77 A CB -0.688 18.297 19.000 -0.024 0.000 0.834 77 A HN 0.456 nan 8.150 nan 0.000 0.447 78 R N -0.812 119.660 120.500 -0.046 0.000 2.096 78 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 78 R C 2.036 178.299 176.300 -0.061 0.000 1.127 78 R CA 1.416 57.486 56.100 -0.050 0.000 0.968 78 R CB -0.444 29.842 30.300 -0.024 0.000 0.861 78 R HN 0.679 nan 8.270 nan 0.000 0.440 79 D N 0.580 120.958 120.400 -0.036 0.000 2.084 79 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 79 D C 1.851 178.047 176.300 -0.174 0.000 0.990 79 D CA 1.729 55.723 54.000 -0.009 0.000 0.826 79 D CB -0.133 40.745 40.800 0.130 0.000 0.971 79 D HN 0.189 nan 8.370 nan 0.000 0.453 80 A N -0.526 122.019 122.820 -0.460 0.000 1.940 80 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 80 A C 2.375 179.690 177.584 -0.449 0.000 1.176 80 A CA 2.396 53.847 52.037 -0.977 0.000 0.631 80 A CB -1.087 17.308 19.000 -1.008 0.000 0.814 80 A HN 0.358 nan 8.150 nan 0.000 0.446 81 T N 0.448 114.845 114.554 -0.261 0.000 2.652 81 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 81 T C 2.276 176.898 174.700 -0.130 0.000 1.039 81 T CA 1.884 63.886 62.100 -0.164 0.000 1.153 81 T CB -0.653 68.145 68.868 -0.116 0.000 0.863 81 T HN 0.648 nan 8.240 nan 0.000 0.428 82 A N 1.849 124.605 122.820 -0.107 0.000 1.903 82 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 82 A C 2.255 179.804 177.584 -0.059 0.000 1.191 82 A CA 2.480 54.478 52.037 -0.065 0.000 0.638 82 A CB -0.685 18.293 19.000 -0.037 0.000 0.823 82 A HN 0.361 nan 8.150 nan 0.000 0.451 83 R N -0.100 120.351 120.500 -0.081 0.000 2.091 83 R HA -0.051 4.289 4.340 -0.000 0.000 0.238 83 R C 2.219 178.488 176.300 -0.051 0.000 1.136 83 R CA 1.970 58.045 56.100 -0.041 0.000 0.959 83 R CB -0.891 29.397 30.300 -0.020 0.000 0.856 83 R HN 0.444 nan 8.270 nan 0.000 0.437 84 A N 1.080 123.844 122.820 -0.095 0.000 1.851 84 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 84 A C 2.148 179.701 177.584 -0.051 0.000 1.195 84 A CA 1.985 53.977 52.037 -0.075 0.000 0.622 84 A CB -0.612 18.329 19.000 -0.098 0.000 0.831 84 A HN 0.462 nan 8.150 nan 0.000 0.444 85 R N 0.335 120.803 120.500 -0.053 0.000 2.083 85 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 85 R C 2.207 178.490 176.300 -0.028 0.000 1.137 85 R CA 1.708 57.785 56.100 -0.040 0.000 0.951 85 R CB -0.753 29.523 30.300 -0.040 0.000 0.851 85 R HN 0.905 nan 8.270 nan 0.000 0.434 86 E N 1.385 121.571 120.200 -0.024 0.000 2.152 86 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 86 E C 1.886 178.480 176.600 -0.010 0.000 0.983 86 E CA 1.036 57.428 56.400 -0.014 0.000 0.818 86 E CB -0.144 29.552 29.700 -0.007 0.000 0.758 86 E HN 0.336 nan 8.360 nan 0.000 0.467 87 A N 1.294 124.107 122.820 -0.011 0.000 2.168 87 A HA 0.194 4.514 4.320 -0.000 0.000 0.215 87 A C 1.948 179.525 177.584 -0.012 0.000 1.152 87 A CA 0.926 52.958 52.037 -0.008 0.000 0.716 87 A CB -0.754 18.242 19.000 -0.006 0.000 0.794 87 A HN 0.563 nan 8.150 nan 0.000 0.465 88 G N -1.654 107.136 108.800 -0.017 0.000 2.176 88 G HA2 0.085 4.045 3.960 -0.000 0.000 0.252 88 G HA3 0.085 4.045 3.960 -0.000 0.000 0.252 88 G C 0.339 175.227 174.900 -0.021 0.000 1.024 88 G CA 0.386 45.475 45.100 -0.018 0.000 0.755 88 G HN 1.600 nan 8.290 nan 0.000 0.507 89 A N 0.315 123.120 122.820 -0.025 0.000 2.488 89 A HA 0.526 4.846 4.320 -0.000 0.000 0.249 89 A C 1.107 178.672 177.584 -0.030 0.000 1.083 89 A CA 0.804 52.825 52.037 -0.028 0.000 0.768 89 A CB 0.325 19.304 19.000 -0.034 0.000 1.017 89 A HN 0.904 nan 8.150 nan 0.000 0.496 90 D N -0.163 120.221 120.400 -0.027 0.000 2.479 90 D HA 0.271 4.911 4.640 -0.000 0.000 0.218 90 D C -0.222 176.061 176.300 -0.029 0.000 1.177 90 D CA -0.147 53.836 54.000 -0.027 0.000 0.830 90 D CB -0.173 40.614 40.800 -0.022 0.000 1.014 90 D HN 0.500 nan 8.370 nan 0.000 0.503 91 C N 0.201 119.482 119.300 -0.032 0.000 3.279 91 C HA 0.789 5.249 4.460 -0.000 0.000 0.386 91 C C -1.771 173.197 174.990 -0.036 0.000 1.081 91 C CA -0.347 58.651 59.018 -0.033 0.000 1.192 91 C CB 0.801 28.524 27.740 -0.029 0.000 1.552 91 C HN 0.443 nan 8.230 nan 0.000 0.559 92 A N 4.107 126.903 122.820 -0.040 0.000 2.330 92 A HA 0.765 5.085 4.320 -0.000 0.000 0.313 92 A C -1.098 176.464 177.584 -0.036 0.000 1.124 92 A CA -0.365 51.648 52.037 -0.039 0.000 0.774 92 A CB 1.309 20.279 19.000 -0.050 0.000 1.198 92 A HN 1.273 nan 8.150 nan 0.000 0.465 93 V N 2.469 122.365 119.914 -0.030 0.000 2.328 93 V HA 0.565 4.685 4.120 -0.000 0.000 0.278 93 V C 0.619 176.697 176.094 -0.027 0.000 1.021 93 V CA -0.252 62.028 62.300 -0.033 0.000 0.838 93 V CB 1.063 32.867 31.823 -0.032 0.000 0.999 93 V HN 1.083 nan 8.190 nan 0.000 0.447 94 A N 5.397 128.197 122.820 -0.034 0.000 2.269 94 A HA 0.706 5.026 4.320 -0.000 0.000 0.302 94 A C -0.401 177.164 177.584 -0.031 0.000 1.266 94 A CA -0.363 51.660 52.037 -0.024 0.000 0.894 94 A CB 0.691 19.676 19.000 -0.025 0.000 1.147 94 A HN 0.681 nan 8.150 nan 0.000 0.537 95 V N 3.227 123.128 119.914 -0.021 0.000 2.304 95 V HA 0.760 4.880 4.120 -0.000 0.000 0.278 95 V C 0.698 176.779 176.094 -0.023 0.000 1.018 95 V CA 0.639 62.923 62.300 -0.027 0.000 0.814 95 V CB 0.089 31.897 31.823 -0.025 0.000 1.021 95 V HN 1.526 nan 8.190 nan 0.000 0.440 96 G N 3.238 112.022 108.800 -0.026 0.000 2.367 96 G HA2 0.510 4.470 3.960 -0.000 0.000 0.272 96 G HA3 0.510 4.470 3.960 -0.000 0.000 0.272 96 G C -0.173 174.711 174.900 -0.027 0.000 1.271 96 G CA 0.031 45.114 45.100 -0.027 0.000 0.893 96 G HN 0.871 nan 8.290 nan 0.000 0.485 97 G N -1.131 107.650 108.800 -0.031 0.000 2.531 97 G HA2 0.547 4.507 3.960 -0.000 0.000 0.281 97 G HA3 0.547 4.507 3.960 -0.000 0.000 0.281 97 G C 1.486 176.375 174.900 -0.019 0.000 1.382 97 G CA 0.574 45.657 45.100 -0.028 0.000 1.045 97 G HN 1.721 nan 8.290 nan 0.000 0.533 98 G N -0.326 108.463 108.800 -0.017 0.000 2.503 98 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.221 98 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.221 98 G C 1.986 176.856 174.900 -0.049 0.000 1.131 98 G CA 1.783 46.866 45.100 -0.027 0.000 0.756 98 G HN 0.528 nan 8.290 nan 0.000 0.572 99 S N 0.203 115.860 115.700 -0.071 0.000 2.368 99 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 99 S C 2.527 177.116 174.600 -0.019 0.000 1.030 99 S CA 1.745 59.907 58.200 -0.063 0.000 0.999 99 S CB -0.473 62.679 63.200 -0.080 0.000 0.844 99 S HN 0.489 nan 8.310 nan 0.000 0.459 100 T N 1.975 116.521 114.554 -0.013 0.000 2.812 100 T HA -0.062 4.288 4.350 -0.000 0.000 0.264 100 T C 2.078 176.778 174.700 0.001 0.000 1.042 100 T CA 1.579 63.681 62.100 0.003 0.000 1.140 100 T CB -0.752 68.116 68.868 0.001 0.000 0.870 100 T HN 0.391 nan 8.240 nan 0.000 0.445 101 T N 1.466 116.017 114.554 -0.005 0.000 2.720 101 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 101 T C 2.298 177.000 174.700 0.004 0.000 1.037 101 T CA 1.415 63.512 62.100 -0.004 0.000 1.144 101 T CB -0.970 67.899 68.868 0.003 0.000 0.864 101 T HN 0.531 nan 8.240 nan 0.000 0.444 102 G N 1.466 110.272 108.800 0.010 0.000 2.476 102 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 102 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 102 G C 1.511 176.424 174.900 0.023 0.000 1.164 102 G CA 1.004 46.121 45.100 0.027 0.000 0.768 102 G HN 0.426 nan 8.290 nan 0.000 0.560 103 L N 1.609 122.841 121.223 0.014 0.000 2.046 103 L HA 0.162 4.502 4.340 -0.000 0.000 0.208 103 L C 2.842 179.697 176.870 -0.025 0.000 1.077 103 L CA 2.260 57.103 54.840 0.005 0.000 0.747 103 L CB -1.040 41.038 42.059 0.033 0.000 0.896 103 L HN 0.178 nan 8.230 nan 0.000 0.432 104 G N -0.733 108.055 108.800 -0.020 0.000 2.440 104 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 104 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 104 G C 1.709 176.584 174.900 -0.042 0.000 1.154 104 G CA 0.915 45.994 45.100 -0.035 0.000 0.767 104 G HN 0.410 nan 8.290 nan 0.000 0.552 105 K N 0.497 120.883 120.400 -0.023 0.000 2.097 105 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 105 K C 2.980 179.534 176.600 -0.076 0.000 1.049 105 K CA 0.890 57.162 56.287 -0.025 0.000 0.933 105 K CB -0.213 32.309 32.500 0.037 0.000 0.717 105 K HN 0.275 nan 8.250 nan 0.000 0.442 106 A N 1.675 124.456 122.820 -0.064 0.000 1.883 106 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 106 A C 2.131 179.642 177.584 -0.123 0.000 1.186 106 A CA 1.427 53.401 52.037 -0.105 0.000 0.624 106 A CB -0.670 18.297 19.000 -0.055 0.000 0.822 106 A HN 0.184 nan 8.150 nan 0.000 0.444 107 I N -0.127 120.381 120.570 -0.104 0.000 2.208 107 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 107 I C 2.959 179.015 176.117 -0.102 0.000 1.097 107 I CA 1.109 62.344 61.300 -0.108 0.000 1.363 107 I CB -0.410 37.523 38.000 -0.112 0.000 1.051 107 I HN 0.362 nan 8.210 nan 0.000 0.413 108 A N 0.714 123.477 122.820 -0.095 0.000 1.902 108 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 108 A C 2.266 179.783 177.584 -0.113 0.000 1.181 108 A CA 1.605 53.589 52.037 -0.089 0.000 0.623 108 A CB -0.821 18.136 19.000 -0.072 0.000 0.818 108 A HN 0.359 nan 8.150 nan 0.000 0.443 109 L N -0.173 120.949 121.223 -0.168 0.000 1.994 109 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 109 L C 2.395 179.168 176.870 -0.161 0.000 1.071 109 L CA 2.772 57.476 54.840 -0.226 0.000 0.745 109 L CB -0.625 41.169 42.059 -0.441 0.000 0.892 109 L HN 0.526 nan 8.230 nan 0.000 0.431 110 E N -1.152 118.962 120.200 -0.143 0.000 2.072 110 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 110 E C 1.946 178.498 176.600 -0.080 0.000 0.985 110 E CA 1.961 58.299 56.400 -0.103 0.000 0.801 110 E CB -0.161 29.482 29.700 -0.095 0.000 0.750 110 E HN 0.643 nan 8.360 nan 0.000 0.452 111 T N -3.820 110.686 114.554 -0.079 0.000 2.990 111 T HA 0.452 4.802 4.350 -0.000 0.000 0.249 111 T C 1.012 175.679 174.700 -0.054 0.000 1.039 111 T CA 0.355 62.417 62.100 -0.063 0.000 1.036 111 T CB 0.119 68.949 68.868 -0.064 0.000 0.994 111 T HN 0.416 nan 8.240 nan 0.000 0.489 115 I N 0.351 120.898 120.570 -0.040 0.000 2.474 115 I HA 0.530 4.700 4.170 -0.000 0.000 0.294 115 I C -0.226 175.862 176.117 -0.049 0.000 1.005 115 I CA -1.260 60.013 61.300 -0.044 0.000 1.113 115 I CB 2.410 40.384 38.000 -0.044 0.000 1.289 115 I HN -0.003 nan 8.210 nan 0.000 0.436 116 V N 4.914 124.795 119.914 -0.054 0.000 2.357 116 V HA 0.604 4.724 4.120 -0.000 0.000 0.284 116 V C 0.338 176.383 176.094 -0.081 0.000 1.018 116 V CA -0.465 61.794 62.300 -0.069 0.000 0.841 116 V CB 1.436 33.221 31.823 -0.063 0.000 0.991 116 V HN 0.859 nan 8.190 nan 0.000 0.437 117 A N 6.548 129.302 122.820 -0.110 0.000 2.301 117 A HA 0.845 5.165 4.320 -0.000 0.000 0.312 117 A C -0.379 177.104 177.584 -0.169 0.000 1.182 117 A CA -0.432 51.532 52.037 -0.122 0.000 0.826 117 A CB 0.437 19.360 19.000 -0.128 0.000 1.134 117 A HN 0.798 nan 8.150 nan 0.000 0.501 118 I N 3.796 124.288 120.570 -0.129 0.000 2.668 118 I HA 0.229 4.399 4.170 -0.000 0.000 0.276 118 I C -2.634 173.431 176.117 -0.087 0.000 1.139 118 I CA -1.760 59.462 61.300 -0.129 0.000 1.133 118 I CB 1.498 39.444 38.000 -0.090 0.000 1.327 118 I HN 0.353 nan 8.210 nan 0.000 0.520 119 P HA 0.136 nan 4.420 nan 0.000 0.275 119 P C 0.714 178.039 177.300 0.043 0.000 1.227 119 P CA 0.028 63.137 63.100 0.014 0.000 0.781 119 P CB 0.848 32.622 31.700 0.124 0.000 0.906 120 T N -2.396 112.157 114.554 -0.001 0.000 3.170 120 T HA 0.248 4.598 4.350 -0.000 0.000 0.288 120 T C 0.421 175.029 174.700 -0.153 0.000 0.992 120 T CA 0.002 62.073 62.100 -0.048 0.000 0.909 120 T CB -0.536 68.301 68.868 -0.051 0.000 1.133 120 T HN 0.486 nan 8.240 nan 0.000 0.530 121 T N -1.329 113.121 114.554 -0.173 0.000 2.693 121 T HA 0.576 4.926 4.350 -0.000 0.000 0.278 121 T C -0.568 173.928 174.700 -0.340 0.000 0.994 121 T CA -0.724 61.143 62.100 -0.388 0.000 1.033 121 T CB 0.913 69.667 68.868 -0.191 0.000 1.342 121 T HN -0.048 nan 8.240 nan 0.000 0.538 122 Y N -0.278 120.079 120.300 0.094 0.000 2.607 122 Y HA 0.642 5.192 4.550 -0.000 0.000 0.266 122 Y C 2.209 178.186 175.900 0.129 0.000 1.178 122 Y CA -0.716 57.446 58.100 0.103 0.000 1.226 122 Y CB -0.935 37.562 38.460 0.061 0.000 1.144 122 Y HN 0.818 nan 8.280 nan 0.000 0.528 123 A N 0.570 123.522 122.820 0.220 0.000 1.908 123 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 123 A C 2.385 180.163 177.584 0.324 0.000 1.181 123 A CA 1.805 53.988 52.037 0.244 0.000 0.627 123 A CB -1.099 17.993 19.000 0.153 0.000 0.818 123 A HN 0.798 nan 8.150 nan 0.000 0.445 124 G N -1.720 107.245 108.800 0.276 0.000 2.159 124 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 124 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 124 G C 1.171 176.170 174.900 0.165 0.000 0.977 124 G CA 1.321 46.580 45.100 0.265 0.000 0.652 124 G HN 1.172 nan 8.290 nan 0.000 0.531 125 S N 0.772 116.546 115.700 0.123 0.000 2.419 125 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 125 S C 2.334 176.969 174.600 0.057 0.000 1.019 125 S CA 1.864 60.103 58.200 0.065 0.000 0.982 125 S CB -0.271 62.959 63.200 0.048 0.000 0.789 125 S HN 0.802 nan 8.310 nan 0.000 0.490 126 E N 1.194 121.442 120.200 0.080 0.000 2.331 126 E HA -0.109 4.241 4.350 -0.000 0.000 0.199 126 E C 1.445 178.080 176.600 0.059 0.000 1.008 126 E CA 1.467 57.894 56.400 0.046 0.000 0.843 126 E CB -0.619 29.088 29.700 0.012 0.000 0.761 126 E HN 0.651 nan 8.360 nan 0.000 0.507 127 V N -1.043 118.938 119.914 0.111 0.000 3.070 127 V HA 0.308 4.428 4.120 -0.000 0.000 0.345 127 V C 0.416 176.530 176.094 0.034 0.000 1.403 127 V CA -0.005 62.366 62.300 0.118 0.000 1.155 127 V CB -0.281 31.709 31.823 0.277 0.000 1.140 127 V HN 0.213 nan 8.190 nan 0.000 0.505 128 T N -1.843 112.701 114.554 -0.016 0.000 2.918 128 T HA 0.645 4.995 4.350 -0.000 0.000 0.286 128 T C -2.214 172.419 174.700 -0.112 0.000 1.026 128 T CA -1.849 60.210 62.100 -0.069 0.000 1.031 128 T CB 2.296 71.133 68.868 -0.053 0.000 1.046 128 T HN 0.161 nan 8.240 nan 0.000 0.479 129 P HA 0.254 nan 4.420 nan 0.000 0.258 129 P C -0.319 176.970 177.300 -0.018 0.000 1.416 129 P CA -0.251 62.781 63.100 -0.114 0.000 0.927 129 P CB 0.064 31.656 31.700 -0.180 0.000 1.444 130 V N 1.991 121.883 119.914 -0.037 0.000 2.439 130 V HA 0.286 4.406 4.120 -0.000 0.000 0.282 130 V C 0.103 176.189 176.094 -0.012 0.000 1.039 130 V CA -0.601 61.648 62.300 -0.087 0.000 0.913 130 V CB 0.472 32.230 31.823 -0.108 0.000 0.983 130 V HN 0.126 nan 8.190 nan 0.000 0.460 131 Y N 2.132 122.429 120.300 -0.006 0.000 2.621 131 Y HA 0.974 5.524 4.550 -0.000 0.000 0.334 131 Y C 0.156 176.071 175.900 0.025 0.000 1.074 131 Y CA -1.442 56.661 58.100 0.005 0.000 1.149 131 Y CB 1.976 40.434 38.460 -0.004 0.000 1.302 131 Y HN 0.674 nan 8.280 nan 0.000 0.501 132 G N 1.473 110.416 108.800 0.239 0.000 2.719 132 G HA2 0.631 4.591 3.960 -0.000 0.000 0.298 132 G HA3 0.631 4.591 3.960 -0.000 0.000 0.298 132 G C -2.242 172.781 174.900 0.206 0.000 1.433 132 G CA -0.951 44.251 45.100 0.171 0.000 1.034 132 G HN 0.727 nan 8.290 nan 0.000 0.517 133 L N 1.220 122.552 121.223 0.182 0.000 2.408 133 L HA 0.572 4.912 4.340 -0.000 0.000 0.268 133 L C -0.249 176.678 176.870 0.096 0.000 0.986 133 L CA -0.764 54.157 54.840 0.135 0.000 0.820 133 L CB 2.943 45.082 42.059 0.132 0.000 1.303 133 L HN 0.464 nan 8.230 nan 0.000 0.411 134 T N 1.693 116.294 114.554 0.078 0.000 2.758 134 T HA 0.431 4.781 4.350 -0.000 0.000 0.285 134 T C -0.677 174.047 174.700 0.041 0.000 0.981 134 T CA -0.459 61.672 62.100 0.052 0.000 0.965 134 T CB 1.524 70.423 68.868 0.051 0.000 0.927 134 T HN 0.508 nan 8.240 nan 0.000 0.448 135 E N 1.650 121.868 120.200 0.029 0.000 2.314 135 E HA 0.539 4.889 4.350 -0.000 0.000 0.272 135 E C -0.303 176.304 176.600 0.012 0.000 0.884 135 E CA -0.895 55.518 56.400 0.022 0.000 0.753 135 E CB 1.387 31.102 29.700 0.025 0.000 1.213 135 E HN 0.778 nan 8.360 nan 0.000 0.432 136 A N 2.781 125.606 122.820 0.008 0.000 2.511 136 A HA -0.152 4.168 4.320 -0.000 0.000 0.297 136 A C 1.038 178.618 177.584 -0.007 0.000 1.476 136 A CA 1.488 53.525 52.037 0.001 0.000 0.757 136 A CB -2.442 16.558 19.000 0.001 0.000 1.072 136 A HN 1.673 nan 8.150 nan 0.000 0.413 137 G N -1.587 107.208 108.800 -0.008 0.000 2.273 137 G HA2 0.253 4.213 3.960 -0.000 0.000 0.280 137 G HA3 0.253 4.213 3.960 -0.000 0.000 0.280 137 G C 0.545 175.422 174.900 -0.039 0.000 1.047 137 G CA 1.159 46.246 45.100 -0.021 0.000 0.869 137 G HN 3.025 nan 8.290 nan 0.000 0.502 138 T N -3.310 111.224 114.554 -0.033 0.000 3.486 138 T HA 0.486 4.836 4.350 -0.000 0.000 0.375 138 T C -0.662 174.020 174.700 -0.029 0.000 1.459 138 T CA -0.657 61.412 62.100 -0.051 0.000 1.151 138 T CB 1.804 70.644 68.868 -0.046 0.000 1.336 138 T HN 0.499 nan 8.240 nan 0.000 0.477 139 K N 1.244 121.607 120.400 -0.062 0.000 2.322 139 K HA 0.636 4.956 4.320 -0.000 0.000 0.283 139 K C 0.191 176.827 176.600 0.060 0.000 1.042 139 K CA -0.318 55.959 56.287 -0.017 0.000 0.958 139 K CB 0.412 32.846 32.500 -0.109 0.000 0.984 139 K HN 0.900 nan 8.250 nan 0.000 0.473 140 R N 1.607 122.153 120.500 0.077 0.000 2.514 140 R HA 0.355 4.695 4.340 -0.000 0.000 0.301 140 R C -0.251 176.083 176.300 0.056 0.000 0.962 140 R CA -0.537 55.609 56.100 0.077 0.000 0.882 140 R CB 0.949 31.290 30.300 0.068 0.000 1.143 140 R HN 0.878 nan 8.270 nan 0.000 0.452 141 T N -1.230 113.313 114.554 -0.019 0.000 2.942 141 T HA 0.902 5.252 4.350 -0.000 0.000 0.289 141 T C 0.418 174.914 174.700 -0.339 0.000 1.044 141 T CA -0.229 61.771 62.100 -0.166 0.000 1.023 141 T CB 2.143 70.933 68.868 -0.130 0.000 1.123 141 T HN 1.364 nan 8.240 nan 0.000 0.512 142 G N 0.008 108.335 108.800 -0.788 0.000 2.721 142 G HA2 0.658 4.618 3.960 -0.000 0.000 0.296 142 G HA3 0.658 4.618 3.960 -0.000 0.000 0.296 142 G C -1.795 172.638 174.900 -0.778 0.000 1.383 142 G CA -1.206 43.431 45.100 -0.771 0.000 0.788 142 G HN 0.871 nan 8.290 nan 0.000 0.500 143 R N 0.110 120.428 120.500 -0.303 0.000 2.575 143 R HA 0.582 4.922 4.340 -0.000 0.000 0.293 143 R C -2.308 174.059 176.300 0.112 0.000 0.983 143 R CA -0.598 55.453 56.100 -0.082 0.000 0.887 143 R CB 2.185 32.447 30.300 -0.064 0.000 1.184 143 R HN 0.492 nan 8.270 nan 0.000 0.445 144 D N 5.023 125.525 120.400 0.170 0.000 2.738 144 D HA 0.229 4.869 4.640 -0.000 0.000 0.218 144 D C -2.286 174.054 176.300 0.067 0.000 1.345 144 D CA -1.783 52.301 54.000 0.141 0.000 0.943 144 D CB 2.538 43.456 40.800 0.197 0.000 1.514 144 D HN 0.279 nan 8.370 nan 0.000 0.585 145 P HA -0.091 nan 4.420 nan 0.000 0.229 145 P C 0.725 178.016 177.300 -0.014 0.000 1.150 145 P CA 0.857 63.953 63.100 -0.007 0.000 0.765 145 P CB 0.231 31.945 31.700 0.024 0.000 0.783 146 R N -1.097 119.400 120.500 -0.004 0.000 2.317 146 R HA 0.054 4.394 4.340 -0.000 0.000 0.208 146 R C 1.266 177.549 176.300 -0.028 0.000 0.914 146 R CA 0.516 56.605 56.100 -0.018 0.000 1.060 146 R CB -1.663 28.624 30.300 -0.021 0.000 1.015 146 R HN 0.150 nan 8.270 nan 0.000 0.498 147 V N -2.125 117.781 119.914 -0.013 0.000 3.623 147 V HA 0.270 4.390 4.120 -0.000 0.000 0.271 147 V C 0.397 176.480 176.094 -0.019 0.000 1.248 147 V CA -0.317 61.976 62.300 -0.012 0.000 1.156 147 V CB -0.456 31.394 31.823 0.046 0.000 0.870 147 V HN 0.154 nan 8.190 nan 0.000 0.453 148 L N 3.092 124.291 121.223 -0.040 0.000 2.315 148 L HA 0.558 4.898 4.340 -0.000 0.000 0.283 148 L C -2.227 174.618 176.870 -0.042 0.000 1.089 148 L CA -2.064 52.738 54.840 -0.063 0.000 0.833 148 L CB 0.456 42.444 42.059 -0.118 0.000 1.170 148 L HN 0.114 nan 8.230 nan 0.000 0.442 149 P HA 0.074 nan 4.420 nan 0.000 0.264 149 P C 0.038 177.319 177.300 -0.032 0.000 1.183 149 P CA -0.088 62.989 63.100 -0.039 0.000 0.763 149 P CB 0.461 32.131 31.700 -0.050 0.000 0.807 150 R N 0.743 121.225 120.500 -0.030 0.000 2.153 150 R HA 0.085 4.425 4.340 -0.000 0.000 0.218 150 R C 0.338 176.625 176.300 -0.023 0.000 1.072 150 R CA 1.023 57.113 56.100 -0.018 0.000 0.990 150 R CB -0.565 29.724 30.300 -0.017 0.000 0.889 150 R HN 0.448 nan 8.270 nan 0.000 0.452 151 T N 0.419 114.945 114.554 -0.048 0.000 2.993 151 T HA 0.415 4.765 4.350 -0.000 0.000 0.312 151 T C -1.029 173.597 174.700 -0.124 0.000 1.115 151 T CA -0.513 61.545 62.100 -0.070 0.000 1.027 151 T CB 2.981 71.813 68.868 -0.061 0.000 1.116 151 T HN -0.286 nan 8.240 nan 0.000 0.464 152 V N 4.203 124.005 119.914 -0.187 0.000 2.448 152 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 152 V C -0.412 175.448 176.094 -0.390 0.000 1.025 152 V CA -0.805 61.287 62.300 -0.346 0.000 0.859 152 V CB 1.535 33.067 31.823 -0.486 0.000 0.988 152 V HN 0.785 nan 8.190 nan 0.000 0.431 153 I N 5.101 125.445 120.570 -0.377 0.000 2.355 153 I HA 0.404 4.574 4.170 -0.000 0.000 0.288 153 I C -1.224 174.693 176.117 -0.332 0.000 0.999 153 I CA -0.540 60.597 61.300 -0.272 0.000 1.163 153 I CB 1.156 39.058 38.000 -0.163 0.000 1.316 153 I HN 0.494 nan 8.210 nan 0.000 0.454 154 Y N 4.167 124.345 120.300 -0.203 0.000 2.369 154 Y HA 0.317 4.867 4.550 -0.000 0.000 0.337 154 Y C -0.019 175.625 175.900 -0.427 0.000 0.961 154 Y CA -0.798 57.122 58.100 -0.300 0.000 1.186 154 Y CB 0.856 39.086 38.460 -0.384 0.000 1.139 154 Y HN 0.405 nan 8.280 nan 0.000 0.494 155 D N 5.916 126.245 120.400 -0.119 0.000 2.454 155 D HA 0.298 4.938 4.640 -0.000 0.000 0.247 155 D C -2.187 174.054 176.300 -0.098 0.000 1.129 155 D CA -2.488 51.425 54.000 -0.144 0.000 0.877 155 D CB 1.982 42.728 40.800 -0.090 0.000 1.082 155 D HN 0.181 nan 8.370 nan 0.000 0.537 156 P HA -0.074 nan 4.420 nan 0.000 0.223 156 P C 1.084 178.379 177.300 -0.008 0.000 1.144 156 P CA 0.675 63.755 63.100 -0.033 0.000 0.783 156 P CB 0.266 31.954 31.700 -0.020 0.000 0.771 157 A N -0.124 122.680 122.820 -0.027 0.000 1.978 157 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 157 A C 2.020 179.596 177.584 -0.013 0.000 1.170 157 A CA 1.255 53.283 52.037 -0.015 0.000 0.636 157 A CB -1.524 17.463 19.000 -0.021 0.000 0.810 157 A HN 0.189 nan 8.150 nan 0.000 0.448 158 L N -0.016 121.196 121.223 -0.019 0.000 2.552 158 L HA -0.029 4.311 4.340 -0.000 0.000 0.227 158 L C 2.148 179.008 176.870 -0.017 0.000 1.146 158 L CA 1.303 56.131 54.840 -0.020 0.000 0.858 158 L CB -0.494 41.549 42.059 -0.026 0.000 0.969 158 L HN 0.614 nan 8.230 nan 0.000 0.451 159 T N -5.786 108.767 114.554 -0.002 0.000 3.069 159 T HA 0.097 4.447 4.350 -0.000 0.000 0.252 159 T C 1.628 176.336 174.700 0.013 0.000 1.053 159 T CA -0.059 62.039 62.100 -0.003 0.000 0.964 159 T CB 0.168 69.057 68.868 0.036 0.000 1.005 159 T HN -0.029 nan 8.240 nan 0.000 0.532 160 V N 2.075 121.996 119.914 0.012 0.000 2.332 160 V HA -0.033 4.087 4.120 -0.000 0.000 0.248 160 V C 2.830 178.926 176.094 0.003 0.000 1.055 160 V CA 2.210 64.518 62.300 0.014 0.000 1.038 160 V CB -1.117 30.709 31.823 0.007 0.000 0.651 160 V HN 0.704 nan 8.190 nan 0.000 0.450 161 G N -0.690 108.105 108.800 -0.008 0.000 2.848 161 G HA2 0.021 3.981 3.960 -0.000 0.000 0.208 161 G HA3 0.021 3.981 3.960 -0.000 0.000 0.208 161 G C 0.449 175.337 174.900 -0.019 0.000 1.152 161 G CA -0.258 44.834 45.100 -0.014 0.000 0.789 161 G HN 0.389 nan 8.290 nan 0.000 0.531 162 L N 2.033 123.242 121.223 -0.023 0.000 2.500 162 L HA 0.334 4.674 4.340 -0.000 0.000 0.272 162 L C -1.908 174.955 176.870 -0.011 0.000 1.149 162 L CA -1.896 52.922 54.840 -0.038 0.000 0.897 162 L CB 0.534 42.543 42.059 -0.083 0.000 1.178 162 L HN -0.123 nan 8.230 nan 0.000 0.473 163 P HA 0.016 nan 4.420 nan 0.000 0.269 163 P C 0.330 177.646 177.300 0.026 0.000 1.211 163 P CA -0.068 63.034 63.100 0.003 0.000 0.781 163 P CB 0.453 32.155 31.700 0.004 0.000 0.877 164 R N 1.671 122.185 120.500 0.023 0.000 2.113 164 R HA -0.185 4.155 4.340 -0.000 0.000 0.244 164 R C 2.221 178.595 176.300 0.124 0.000 1.142 164 R CA 2.432 58.565 56.100 0.054 0.000 0.953 164 R CB -1.188 29.113 30.300 0.003 0.000 0.860 164 R HN 0.716 nan 8.270 nan 0.000 0.438 165 G N 0.579 109.437 108.800 0.096 0.000 2.414 165 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 165 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 165 G C 1.252 176.204 174.900 0.087 0.000 1.188 165 G CA 0.557 45.718 45.100 0.101 0.000 0.783 165 G HN 0.315 nan 8.290 nan 0.000 0.537 166 L N 1.132 122.392 121.223 0.063 0.000 2.201 166 L HA 0.090 4.430 4.340 -0.000 0.000 0.212 166 L C 2.795 179.707 176.870 0.070 0.000 1.105 166 L CA 1.839 56.709 54.840 0.051 0.000 0.775 166 L CB -0.453 41.617 42.059 0.018 0.000 0.913 166 L HN 0.146 nan 8.230 nan 0.000 0.440 167 S N -1.311 114.444 115.700 0.093 0.000 2.382 167 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 167 S C 1.856 176.593 174.600 0.229 0.000 1.027 167 S CA 1.409 59.719 58.200 0.183 0.000 0.991 167 S CB -0.243 63.064 63.200 0.178 0.000 0.823 167 S HN 0.369 nan 8.310 nan 0.000 0.469 168 V N 1.739 121.746 119.914 0.155 0.000 2.302 168 V HA -0.111 4.009 4.120 -0.000 0.000 0.243 168 V C 2.855 179.004 176.094 0.092 0.000 1.036 168 V CA 1.927 64.292 62.300 0.108 0.000 1.020 168 V CB -1.481 30.402 31.823 0.100 0.000 0.657 168 V HN 0.707 nan 8.190 nan 0.000 0.453 169 T N -2.542 112.063 114.554 0.085 0.000 2.867 169 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 169 T C 2.031 176.774 174.700 0.072 0.000 1.057 169 T CA 1.801 63.938 62.100 0.063 0.000 1.136 169 T CB -0.391 68.510 68.868 0.054 0.000 0.874 169 T HN 0.344 nan 8.240 nan 0.000 0.466 170 S N 1.106 116.875 115.700 0.114 0.000 2.387 170 S HA 0.149 4.619 4.470 -0.000 0.000 0.226 170 S C 2.474 177.205 174.600 0.218 0.000 1.026 170 S CA 1.002 59.288 58.200 0.143 0.000 0.972 170 S CB -0.890 62.370 63.200 0.101 0.000 0.814 170 S HN 0.732 nan 8.310 nan 0.000 0.477 171 A N 1.217 124.208 122.820 0.286 0.000 1.933 171 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 171 A C 2.136 179.718 177.584 -0.003 0.000 1.175 171 A CA 1.314 53.417 52.037 0.109 0.000 0.628 171 A CB -0.701 18.292 19.000 -0.013 0.000 0.814 171 A HN 0.568 nan 8.150 nan 0.000 0.444 172 L N -0.409 120.815 121.223 0.002 0.000 2.156 172 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 172 L C 2.484 179.299 176.870 -0.091 0.000 1.095 172 L CA 1.174 55.991 54.840 -0.039 0.000 0.770 172 L CB -0.490 41.563 42.059 -0.011 0.000 0.914 172 L HN 0.471 nan 8.230 nan 0.000 0.439 173 N N 0.675 119.317 118.700 -0.097 0.000 2.104 173 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 173 N C 1.773 176.996 175.510 -0.479 0.000 1.024 173 N CA 1.811 54.701 53.050 -0.267 0.000 0.853 173 N CB -0.028 38.313 38.487 -0.242 0.000 1.008 173 N HN 0.298 nan 8.380 nan 0.000 0.424 174 A N 0.777 123.436 122.820 -0.268 0.000 1.873 174 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 174 A C 2.459 179.898 177.584 -0.241 0.000 1.186 174 A CA 1.216 53.108 52.037 -0.242 0.000 0.616 174 A CB -0.825 18.173 19.000 -0.004 0.000 0.823 174 A HN 0.379 nan 8.150 nan 0.000 0.442 175 I N -0.053 120.416 120.570 -0.168 0.000 2.264 175 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 175 I C 2.930 178.963 176.117 -0.139 0.000 1.111 175 I CA 0.987 62.211 61.300 -0.127 0.000 1.382 175 I CB -0.327 37.612 38.000 -0.101 0.000 1.060 175 I HN 0.391 nan 8.210 nan 0.000 0.418 176 A N 0.447 123.132 122.820 -0.224 0.000 1.908 176 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 176 A C 2.130 179.736 177.584 0.037 0.000 1.181 176 A CA 1.717 53.597 52.037 -0.262 0.000 0.627 176 A CB -0.846 17.865 19.000 -0.482 0.000 0.818 176 A HN 0.428 nan 8.150 nan 0.000 0.445 177 H N -0.182 118.980 119.070 0.154 0.000 2.321 177 H HA -0.025 4.531 4.556 -0.000 0.000 0.300 177 H C 2.518 177.839 175.328 -0.011 0.000 1.087 177 H CA 1.467 57.596 56.048 0.136 0.000 1.319 177 H CB -0.940 28.870 29.762 0.081 0.000 1.379 177 H HN 0.520 nan 8.280 nan 0.000 0.501 178 A N 1.195 124.058 122.820 0.072 0.000 1.930 178 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 178 A C 2.694 180.236 177.584 -0.069 0.000 1.175 178 A CA 1.532 53.556 52.037 -0.022 0.000 0.627 178 A CB -0.764 18.205 19.000 -0.050 0.000 0.815 178 A HN 0.434 nan 8.150 nan 0.000 0.443 179 A N 0.146 122.922 122.820 -0.073 0.000 1.865 179 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 179 A C 1.941 179.341 177.584 -0.307 0.000 1.191 179 A CA 1.650 53.624 52.037 -0.105 0.000 0.623 179 A CB -0.565 18.396 19.000 -0.064 0.000 0.826 179 A HN 0.601 nan 8.150 nan 0.000 0.444 180 E N -0.776 119.223 120.200 -0.334 0.000 2.150 180 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 180 E C 2.105 178.390 176.600 -0.525 0.000 0.985 180 E CA 0.689 56.658 56.400 -0.718 0.000 0.814 180 E CB -0.364 29.232 29.700 -0.174 0.000 0.752 180 E HN 0.623 nan 8.360 nan 0.000 0.466 181 G N 1.645 110.302 108.800 -0.237 0.000 2.450 181 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 181 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 181 G C 1.605 176.427 174.900 -0.130 0.000 1.130 181 G CA 0.356 45.368 45.100 -0.147 0.000 0.760 181 G HN 0.119 nan 8.290 nan 0.000 0.557 182 L N -0.270 120.862 121.223 -0.152 0.000 2.265 182 L HA -0.018 4.322 4.340 -0.000 0.000 0.215 182 L C 2.002 178.916 176.870 0.073 0.000 1.117 182 L CA 0.820 55.632 54.840 -0.045 0.000 0.782 182 L CB -0.160 41.891 42.059 -0.014 0.000 0.914 182 L HN 0.605 nan 8.230 nan 0.000 0.441 183 Y N -2.514 117.848 120.300 0.104 0.000 2.660 183 Y HA 0.646 5.196 4.550 0.000 0.000 0.254 183 Y C 0.659 176.704 175.900 0.242 0.000 1.176 183 Y CA -1.331 56.866 58.100 0.162 0.000 1.195 183 Y CB -1.179 37.385 38.460 0.173 0.000 1.190 183 Y HN -0.076 nan 8.280 nan 0.000 0.535 184 A N 1.945 124.894 122.820 0.216 0.000 2.520 184 A HA 0.126 4.446 4.320 -0.000 0.000 0.235 184 A C 1.738 179.330 177.584 0.013 0.000 1.065 184 A CA 0.074 52.215 52.037 0.174 0.000 0.764 184 A CB 0.204 19.214 19.000 0.016 0.000 1.002 184 A HN 0.661 nan 8.150 nan 0.000 0.502 185 R N 0.340 120.632 120.500 -0.347 0.000 2.127 185 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 185 R C 0.017 176.103 176.300 -0.357 0.000 1.134 185 R CA 1.891 57.493 56.100 -0.830 0.000 0.975 185 R CB -0.056 29.365 30.300 -1.464 0.000 0.865 185 R HN 0.895 nan 8.270 nan 0.000 0.447 186 D N -0.421 119.855 120.400 -0.207 0.000 2.738 186 D HA 0.156 4.796 4.640 -0.000 0.000 0.246 186 D C -0.402 175.867 176.300 -0.052 0.000 1.270 186 D CA -0.291 53.648 54.000 -0.103 0.000 0.833 186 D CB 0.347 41.093 40.800 -0.089 0.000 1.040 186 D HN 0.220 nan 8.370 nan 0.000 0.487 187 A N 1.258 124.049 122.820 -0.047 0.000 2.466 187 A HA 0.440 4.760 4.320 -0.000 0.000 0.238 187 A C 0.351 177.890 177.584 -0.075 0.000 1.074 187 A CA -0.303 51.707 52.037 -0.045 0.000 0.774 187 A CB -0.016 18.974 19.000 -0.018 0.000 1.015 187 A HN 0.591 nan 8.150 nan 0.000 0.498 188 N N 0.142 118.755 118.700 -0.144 0.000 2.416 188 N HA 0.584 5.324 4.740 -0.000 0.000 0.276 188 N C -2.646 172.634 175.510 -0.384 0.000 1.261 188 N CA -1.608 51.212 53.050 -0.383 0.000 0.790 188 N CB 1.258 39.573 38.487 -0.286 0.000 1.554 188 N HN 0.116 nan 8.380 nan 0.000 0.481 189 P HA -0.032 nan 4.420 nan 0.000 0.221 189 P C 0.284 177.446 177.300 -0.230 0.000 1.150 189 P CA 0.528 63.422 63.100 -0.343 0.000 0.800 189 P CB 0.249 31.736 31.700 -0.355 0.000 0.787 196 E N 0.235 120.383 120.200 -0.086 0.000 2.072 196 E HA -0.203 4.147 4.350 -0.000 0.000 0.190 196 E C 1.753 178.309 176.600 -0.073 0.000 0.982 196 E CA 1.476 57.836 56.400 -0.066 0.000 0.803 196 E CB 0.037 29.707 29.700 -0.050 0.000 0.755 196 E HN 0.548 nan 8.360 nan 0.000 0.453 197 E N -0.175 119.969 120.200 -0.092 0.000 2.077 197 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 197 E C 1.864 178.385 176.600 -0.132 0.000 0.989 197 E CA 1.676 58.024 56.400 -0.087 0.000 0.800 197 E CB -0.587 29.056 29.700 -0.094 0.000 0.746 197 E HN 0.294 nan 8.360 nan 0.000 0.452 198 G N 0.530 109.209 108.800 -0.203 0.000 2.402 198 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 198 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 198 G C 1.686 176.500 174.900 -0.143 0.000 1.162 198 G CA 0.932 45.892 45.100 -0.234 0.000 0.777 198 G HN 0.327 nan 8.290 nan 0.000 0.539 199 I N -0.070 120.437 120.570 -0.106 0.000 2.315 199 I HA -0.102 4.068 4.170 -0.000 0.000 0.248 199 I C 2.816 178.895 176.117 -0.063 0.000 1.117 199 I CA 0.888 62.141 61.300 -0.079 0.000 1.404 199 I CB -0.189 37.774 38.000 -0.061 0.000 1.071 199 I HN 0.087 nan 8.210 nan 0.000 0.419 200 R N 1.011 121.479 120.500 -0.052 0.000 2.091 200 R HA -0.212 4.128 4.340 -0.000 0.000 0.238 200 R C 2.367 178.654 176.300 -0.022 0.000 1.136 200 R CA 1.750 57.833 56.100 -0.029 0.000 0.959 200 R CB -0.251 30.039 30.300 -0.018 0.000 0.856 200 R HN 0.385 nan 8.270 nan 0.000 0.437 201 A N 0.620 123.427 122.820 -0.022 0.000 1.873 201 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 201 A C 2.144 179.700 177.584 -0.046 0.000 1.186 201 A CA 1.129 53.170 52.037 0.008 0.000 0.616 201 A CB -0.481 18.560 19.000 0.069 0.000 0.823 201 A HN 0.322 nan 8.150 nan 0.000 0.442 202 L N -0.758 120.409 121.223 -0.092 0.000 2.156 202 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 202 L C 2.986 179.794 176.870 -0.104 0.000 1.095 202 L CA 0.831 55.589 54.840 -0.136 0.000 0.770 202 L CB -0.375 41.587 42.059 -0.161 0.000 0.914 202 L HN 0.423 nan 8.230 nan 0.000 0.439 203 A N -0.123 122.655 122.820 -0.071 0.000 1.930 203 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 203 A C 2.464 180.021 177.584 -0.045 0.000 1.175 203 A CA 1.666 53.672 52.037 -0.051 0.000 0.627 203 A CB -0.513 18.468 19.000 -0.032 0.000 0.815 203 A HN 0.383 nan 8.150 nan 0.000 0.443 204 A N -0.783 122.014 122.820 -0.038 0.000 1.935 204 A HA 0.306 4.626 4.320 -0.000 0.000 0.214 204 A C 2.328 179.889 177.584 -0.038 0.000 1.178 204 A CA 1.443 53.465 52.037 -0.025 0.000 0.640 204 A CB -1.098 17.896 19.000 -0.010 0.000 0.825 204 A HN 0.620 nan 8.150 nan 0.000 0.447 205 G N 0.260 109.027 108.800 -0.056 0.000 2.402 205 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 205 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 205 G C 1.513 176.363 174.900 -0.084 0.000 1.162 205 G CA 1.042 46.104 45.100 -0.063 0.000 0.777 205 G HN 0.423 nan 8.290 nan 0.000 0.539 206 I N 1.828 122.319 120.570 -0.132 0.000 2.087 206 I HA -0.183 3.987 4.170 -0.000 0.000 0.240 206 I C 0.172 176.123 176.117 -0.276 0.000 1.054 206 I CA 1.733 62.918 61.300 -0.192 0.000 1.311 206 I CB -0.722 37.137 38.000 -0.234 0.000 1.024 206 I HN 0.201 nan 8.210 nan 0.000 0.402 207 P HA -0.131 nan 4.420 nan 0.000 0.219 207 P C 1.355 178.667 177.300 0.021 0.000 1.150 207 P CA 1.924 64.893 63.100 -0.219 0.000 0.814 207 P CB -0.058 31.622 31.700 -0.034 0.000 0.787 208 A N 0.102 122.925 122.820 0.005 0.000 1.902 208 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 208 A C 2.477 180.094 177.584 0.055 0.000 1.181 208 A CA 1.825 53.884 52.037 0.037 0.000 0.623 208 A CB -1.657 17.355 19.000 0.020 0.000 0.818 208 A HN 0.057 nan 8.150 nan 0.000 0.443 209 V N -1.433 118.510 119.914 0.049 0.000 2.358 209 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 209 V C 2.245 178.398 176.094 0.097 0.000 1.047 209 V CA 1.957 64.299 62.300 0.070 0.000 1.035 209 V CB -0.876 30.998 31.823 0.085 0.000 0.658 209 V HN 0.616 nan 8.190 nan 0.000 0.452 210 F N 1.866 121.788 119.950 -0.045 0.000 2.126 210 F HA -0.251 4.276 4.527 0.000 0.000 0.299 210 F C 2.265 178.079 175.800 0.024 0.000 1.096 210 F CA 2.288 60.283 58.000 -0.008 0.000 1.255 210 F CB -0.355 38.632 39.000 -0.022 0.000 0.997 210 F HN 0.272 nan 8.300 nan 0.000 0.479 211 N N -0.553 118.247 118.700 0.167 0.000 2.188 211 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 211 N C -0.540 174.966 175.510 -0.006 0.000 1.018 211 N CA 1.508 54.606 53.050 0.081 0.000 0.858 211 N CB 0.048 38.606 38.487 0.118 0.000 0.989 211 N HN 0.223 nan 8.380 nan 0.000 0.426 212 D N -1.738 118.662 120.400 0.001 0.000 2.318 212 D HA 0.174 4.814 4.640 -0.000 0.000 0.233 212 D C -2.341 173.959 176.300 0.001 0.000 1.348 212 D CA -1.546 52.448 54.000 -0.011 0.000 0.983 212 D CB 1.329 42.132 40.800 0.004 0.000 1.416 212 D HN -0.008 nan 8.370 nan 0.000 0.558 213 P HA -0.039 nan 4.420 nan 0.000 0.222 213 P C 0.972 178.282 177.300 0.016 0.000 1.147 213 P CA 0.525 63.630 63.100 0.008 0.000 0.790 213 P CB 0.296 31.990 31.700 -0.010 0.000 0.780 214 A N -0.396 122.427 122.820 0.006 0.000 2.208 214 A HA -0.027 4.293 4.320 -0.000 0.000 0.209 214 A C 1.055 178.648 177.584 0.016 0.000 1.161 214 A CA 0.132 52.175 52.037 0.008 0.000 0.782 214 A CB -1.008 17.992 19.000 0.000 0.000 0.816 214 A HN 0.053 nan 8.150 nan 0.000 0.477 215 D N 0.601 121.013 120.400 0.021 0.000 2.349 215 D HA 0.117 4.757 4.640 -0.000 0.000 0.266 215 D C 0.924 177.245 176.300 0.034 0.000 1.293 215 D CA 0.079 54.094 54.000 0.025 0.000 0.926 215 D CB 0.228 41.044 40.800 0.027 0.000 1.090 215 D HN 0.302 nan 8.370 nan 0.000 0.502 216 L N 3.033 124.275 121.223 0.031 0.000 2.201 216 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 216 L C 1.660 178.561 176.870 0.051 0.000 1.105 216 L CA 0.628 55.490 54.840 0.037 0.000 0.775 216 L CB -0.055 42.019 42.059 0.025 0.000 0.913 216 L HN 0.371 nan 8.230 nan 0.000 0.440 217 D N 0.266 120.693 120.400 0.046 0.000 2.117 217 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 217 D C 2.244 178.579 176.300 0.057 0.000 0.982 217 D CA 1.436 55.467 54.000 0.051 0.000 0.828 217 D CB 0.076 40.897 40.800 0.034 0.000 0.967 217 D HN 0.287 nan 8.370 nan 0.000 0.464 218 A N 1.532 124.381 122.820 0.048 0.000 1.877 218 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 218 A C 2.156 179.777 177.584 0.062 0.000 1.186 218 A CA 1.133 53.196 52.037 0.044 0.000 0.620 218 A CB -0.268 18.756 19.000 0.039 0.000 0.822 218 A HN 0.017 nan 8.150 nan 0.000 0.443 219 R N 0.216 120.766 120.500 0.083 0.000 2.096 219 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 219 R C 2.385 178.772 176.300 0.146 0.000 1.127 219 R CA 1.477 57.652 56.100 0.124 0.000 0.968 219 R CB -1.158 29.208 30.300 0.111 0.000 0.861 219 R HN 0.545 nan 8.270 nan 0.000 0.440 220 S N 1.165 116.952 115.700 0.145 0.000 2.368 220 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 220 S C 1.903 176.691 174.600 0.313 0.000 1.029 220 S CA 0.971 59.325 58.200 0.256 0.000 0.988 220 S CB -0.106 63.246 63.200 0.254 0.000 0.838 220 S HN 0.380 nan 8.310 nan 0.000 0.462 221 Q N -0.054 119.847 119.800 0.169 0.000 2.096 221 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 221 Q C 2.225 178.280 176.000 0.091 0.000 0.982 221 Q CA 1.703 57.587 55.803 0.135 0.000 0.850 221 Q CB -0.254 28.520 28.738 0.060 0.000 0.901 221 Q HN 0.571 nan 8.270 nan 0.000 0.422 222 C N -0.186 119.097 119.300 -0.029 0.000 2.440 222 C HA -0.088 4.372 4.460 -0.000 0.000 0.278 222 C C 2.501 177.353 174.990 -0.229 0.000 1.295 222 C CA 0.091 58.915 59.018 -0.323 0.000 1.738 222 C CB -0.901 26.417 27.740 -0.704 0.000 1.987 222 C HN 0.510 nan 8.230 nan 0.000 0.492 223 L N -0.032 121.259 121.223 0.114 0.000 2.072 223 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 223 L C 2.298 179.276 176.870 0.180 0.000 1.079 223 L CA 1.699 56.671 54.840 0.219 0.000 0.752 223 L CB -1.259 40.926 42.059 0.209 0.000 0.906 223 L HN 0.474 nan 8.230 nan 0.000 0.436 224 Y N 0.006 120.434 120.300 0.213 0.000 2.165 224 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 224 Y C 2.232 178.160 175.900 0.047 0.000 1.155 224 Y CA 1.783 59.941 58.100 0.096 0.000 1.164 224 Y CB -0.817 37.586 38.460 -0.095 0.000 0.978 224 Y HN 0.159 nan 8.280 nan 0.000 0.513 225 G N -0.337 108.377 108.800 -0.143 0.000 2.408 225 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 225 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 225 G C 1.826 176.632 174.900 -0.156 0.000 1.150 225 G CA 0.873 45.820 45.100 -0.255 0.000 0.776 225 G HN 0.614 nan 8.290 nan 0.000 0.542 226 A N 0.033 122.828 122.820 -0.041 0.000 1.972 226 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 226 A C 2.108 179.800 177.584 0.179 0.000 1.169 226 A CA 1.632 53.734 52.037 0.109 0.000 0.635 226 A CB -0.633 18.538 19.000 0.285 0.000 0.810 226 A HN 0.578 nan 8.150 nan 0.000 0.446 227 W N 0.776 122.010 121.300 -0.109 0.000 2.379 227 W HA -0.111 4.549 4.660 0.000 0.000 0.307 227 W C 1.680 178.178 176.519 -0.037 0.000 1.200 227 W CA 1.619 58.944 57.345 -0.033 0.000 1.297 227 W CB -0.682 28.681 29.460 -0.160 0.000 1.140 227 W HN 0.228 nan 8.180 nan 0.000 0.507 228 L N -0.044 120.912 121.223 -0.444 0.000 2.027 228 L HA -0.271 4.069 4.340 -0.000 0.000 0.206 228 L C 2.569 179.281 176.870 -0.265 0.000 1.074 228 L CA 1.703 56.190 54.840 -0.588 0.000 0.745 228 L CB -1.308 40.359 42.059 -0.654 0.000 0.898 228 L HN -0.010 nan 8.230 nan 0.000 0.433 229 C N 0.036 119.260 119.300 -0.126 0.000 2.425 229 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 229 C C 2.889 177.941 174.990 0.102 0.000 1.280 229 C CA 0.791 59.819 59.018 0.015 0.000 1.744 229 C CB -1.596 26.186 27.740 0.071 0.000 1.989 229 C HN 0.705 nan 8.230 nan 0.000 0.491 230 G N 0.275 109.154 108.800 0.132 0.000 2.422 230 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 230 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 230 G C 1.657 176.585 174.900 0.048 0.000 1.146 230 G CA 1.625 46.798 45.100 0.122 0.000 0.769 230 G HN 0.509 nan 8.290 nan 0.000 0.547 231 T N 0.870 115.435 114.554 0.019 0.000 2.746 231 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 231 T C 2.538 177.215 174.700 -0.037 0.000 1.039 231 T CA 1.217 63.314 62.100 -0.005 0.000 1.142 231 T CB -0.229 68.563 68.868 -0.127 0.000 0.866 231 T HN 0.072 nan 8.240 nan 0.000 0.444 232 V N 1.534 121.407 119.914 -0.068 0.000 2.295 232 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 232 V C 2.404 178.450 176.094 -0.079 0.000 1.049 232 V CA 1.268 63.526 62.300 -0.070 0.000 1.024 232 V CB -0.704 31.081 31.823 -0.064 0.000 0.648 232 V HN 0.328 nan 8.190 nan 0.000 0.447 233 L N 1.579 122.741 121.223 -0.103 0.000 2.081 233 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 233 L C 2.137 178.929 176.870 -0.130 0.000 1.080 233 L CA 2.462 57.176 54.840 -0.210 0.000 0.754 233 L CB -1.181 40.606 42.059 -0.453 0.000 0.893 233 L HN 0.298 nan 8.230 nan 0.000 0.433 234 G N -2.217 106.552 108.800 -0.053 0.000 2.920 234 G HA2 0.161 4.121 3.960 -0.000 0.000 0.208 234 G HA3 0.161 4.121 3.960 -0.000 0.000 0.208 234 G C 1.186 176.141 174.900 0.092 0.000 1.159 234 G CA 0.389 45.513 45.100 0.040 0.000 0.784 234 G HN 0.601 nan 8.290 nan 0.000 0.535 235 G N -0.644 108.142 108.800 -0.023 0.000 2.727 235 G HA2 0.397 4.357 3.960 -0.000 0.000 0.207 235 G HA3 0.397 4.357 3.960 -0.000 0.000 0.207 235 G C 0.197 175.035 174.900 -0.104 0.000 1.060 235 G CA 0.804 45.844 45.100 -0.100 0.000 0.814 235 G HN 0.779 nan 8.290 nan 0.000 0.576 236 V N -2.159 117.704 119.914 -0.084 0.000 3.102 236 V HA 0.946 5.066 4.120 -0.000 0.000 0.312 236 V C 0.498 176.549 176.094 -0.072 0.000 1.135 236 V CA -0.396 61.859 62.300 -0.076 0.000 1.022 236 V CB 1.270 33.050 31.823 -0.071 0.000 1.056 236 V HN 0.294 nan 8.190 nan 0.000 0.436 240 L N 0.460 121.927 121.223 0.406 0.000 2.010 240 L HA -0.221 4.119 4.340 -0.000 0.000 0.219 240 L C 2.160 179.123 176.870 0.154 0.000 1.077 240 L CA 3.708 58.711 54.840 0.271 0.000 0.773 240 L CB -1.271 40.864 42.059 0.127 0.000 0.892 240 L HN 0.952 nan 8.230 nan 0.000 0.436 241 H N -1.871 117.289 119.070 0.152 0.000 2.319 241 H HA -0.197 4.359 4.556 -0.000 0.000 0.299 241 H C 2.216 177.494 175.328 -0.083 0.000 1.092 241 H CA 2.414 58.480 56.048 0.030 0.000 1.302 241 H CB -0.129 29.657 29.762 0.040 0.000 1.373 241 H HN 0.601 nan 8.280 nan 0.000 0.497 242 H N -0.068 119.082 119.070 0.133 0.000 2.395 242 H HA -0.010 4.546 4.556 -0.000 0.000 0.299 242 H C 2.137 177.437 175.328 -0.046 0.000 1.070 242 H CA 1.210 57.319 56.048 0.102 0.000 1.356 242 H CB 0.219 30.116 29.762 0.225 0.000 1.401 242 H HN 0.185 nan 8.280 nan 0.000 0.524 243 K N 0.243 120.619 120.400 -0.040 0.000 2.057 243 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 243 K C 2.107 178.664 176.600 -0.073 0.000 1.049 243 K CA 0.565 56.745 56.287 -0.179 0.000 0.931 243 K CB -0.549 31.591 32.500 -0.599 0.000 0.714 243 K HN 0.178 nan 8.250 nan 0.000 0.440 244 L N 1.142 122.299 121.223 -0.109 0.000 2.056 244 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 244 L C 2.369 179.146 176.870 -0.156 0.000 1.078 244 L CA 1.480 56.253 54.840 -0.111 0.000 0.749 244 L CB -0.696 41.274 42.059 -0.148 0.000 0.901 244 L HN 0.133 nan 8.230 nan 0.000 0.433 245 C N -1.276 117.834 119.300 -0.316 0.000 2.425 245 C HA -0.200 4.260 4.460 -0.000 0.000 0.277 245 C C 2.792 177.730 174.990 -0.088 0.000 1.280 245 C CA 0.914 59.709 59.018 -0.371 0.000 1.744 245 C CB -1.252 25.937 27.740 -0.917 0.000 1.989 245 C HN 0.623 nan 8.230 nan 0.000 0.491 246 H N 0.611 119.640 119.070 -0.069 0.000 2.353 246 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 246 H C 2.040 177.372 175.328 0.006 0.000 1.090 246 H CA 2.077 58.129 56.048 0.006 0.000 1.327 246 H CB -0.223 29.544 29.762 0.007 0.000 1.383 246 H HN 0.376 nan 8.280 nan 0.000 0.508 247 T N 1.662 116.265 114.554 0.082 0.000 2.708 247 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 247 T C 2.458 177.248 174.700 0.150 0.000 1.037 247 T CA 1.188 63.349 62.100 0.101 0.000 1.146 247 T CB -0.241 68.709 68.868 0.137 0.000 0.865 247 T HN 0.222 nan 8.240 nan 0.000 0.435 248 L N 0.515 121.794 121.223 0.094 0.000 2.056 248 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 248 L C 3.019 179.973 176.870 0.139 0.000 1.078 248 L CA 1.398 56.316 54.840 0.130 0.000 0.749 248 L CB -0.940 41.103 42.059 -0.028 0.000 0.901 248 L HN 0.364 nan 8.230 nan 0.000 0.433 249 G N -0.615 108.205 108.800 0.034 0.000 2.403 249 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 249 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 249 G C 1.519 176.365 174.900 -0.089 0.000 1.154 249 G CA 0.707 45.822 45.100 0.025 0.000 0.784 249 G HN 0.476 nan 8.290 nan 0.000 0.538 250 G N 0.544 109.219 108.800 -0.208 0.000 2.425 250 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.213 250 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.213 250 G C 1.981 176.753 174.900 -0.213 0.000 1.201 250 G CA 1.243 46.164 45.100 -0.298 0.000 0.799 250 G HN 0.393 nan 8.290 nan 0.000 0.534 251 S N 0.189 115.764 115.700 -0.209 0.000 2.527 251 S HA 0.171 4.641 4.470 -0.000 0.000 0.222 251 S C 1.037 175.161 174.600 -0.793 0.000 0.985 251 S CA 0.388 58.295 58.200 -0.487 0.000 0.921 251 S CB -0.113 62.726 63.200 -0.601 0.000 0.772 251 S HN 0.343 nan 8.310 nan 0.000 0.529 252 F N 0.649 120.571 119.950 -0.047 0.000 2.781 252 F HA 0.398 4.925 4.527 -0.000 0.000 0.322 252 F C 0.759 176.553 175.800 -0.010 0.000 1.108 252 F CA -0.694 57.293 58.000 -0.021 0.000 1.179 252 F CB -0.189 38.803 39.000 -0.013 0.000 1.072 252 F HN -0.020 nan 8.300 nan 0.000 0.545 253 N N 1.829 120.575 118.700 0.076 0.000 2.708 253 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 253 N C -0.567 175.009 175.510 0.110 0.000 1.097 253 N CA 0.388 53.479 53.050 0.068 0.000 0.710 253 N CB -1.202 37.313 38.487 0.047 0.000 1.032 253 N HN 0.317 nan 8.380 nan 0.000 0.551 254 L N 0.339 121.639 121.223 0.129 0.000 2.436 254 L HA 0.398 4.738 4.340 -0.000 0.000 0.265 254 L C -1.405 175.547 176.870 0.136 0.000 1.168 254 L CA -1.541 53.367 54.840 0.114 0.000 0.815 254 L CB 0.310 42.422 42.059 0.088 0.000 1.109 254 L HN 0.072 nan 8.230 nan 0.000 0.462 255 P HA 0.024 nan 4.420 nan 0.000 0.271 255 P C -0.014 177.399 177.300 0.189 0.000 1.216 255 P CA -0.040 63.150 63.100 0.150 0.000 0.771 255 P CB 0.830 32.590 31.700 0.101 0.000 0.864 256 H N 4.536 123.703 119.070 0.161 0.000 2.254 256 H HA -0.205 4.351 4.556 -0.000 0.000 0.294 256 H C 1.959 177.429 175.328 0.237 0.000 1.071 256 H CA 3.064 59.245 56.048 0.223 0.000 1.228 256 H CB -0.585 29.287 29.762 0.183 0.000 1.358 256 H HN 0.462 nan 8.280 nan 0.000 0.495 257 A N 0.114 122.998 122.820 0.108 0.000 1.933 257 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 257 A C 2.255 179.863 177.584 0.040 0.000 1.175 257 A CA 1.913 53.961 52.037 0.018 0.000 0.628 257 A CB -0.441 18.612 19.000 0.088 0.000 0.814 257 A HN 0.613 nan 8.150 nan 0.000 0.444 258 E N -0.528 119.705 120.200 0.056 0.000 2.072 258 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 258 E C 2.127 178.746 176.600 0.033 0.000 0.985 258 E CA 1.645 58.070 56.400 0.043 0.000 0.801 258 E CB -0.662 29.063 29.700 0.041 0.000 0.750 258 E HN 0.563 nan 8.360 nan 0.000 0.452 259 T N 0.352 114.920 114.554 0.024 0.000 2.622 259 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 259 T C 1.547 176.213 174.700 -0.056 0.000 1.047 259 T CA 1.428 63.511 62.100 -0.029 0.000 1.159 259 T CB -0.472 68.362 68.868 -0.057 0.000 0.863 259 T HN 0.300 nan 8.240 nan 0.000 0.422 260 H N 0.833 119.836 119.070 -0.112 0.000 2.321 260 H HA -0.110 4.446 4.556 -0.000 0.000 0.295 260 H C 2.558 177.942 175.328 0.094 0.000 1.102 260 H CA 1.979 58.022 56.048 -0.008 0.000 1.266 260 H CB -0.542 29.169 29.762 -0.084 0.000 1.363 260 H HN 0.340 nan 8.280 nan 0.000 0.492 261 T N 1.011 115.645 114.554 0.134 0.000 2.746 261 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 261 T C 2.346 177.095 174.700 0.081 0.000 1.039 261 T CA 1.224 63.370 62.100 0.077 0.000 1.142 261 T CB -0.224 68.662 68.868 0.031 0.000 0.866 261 T HN 0.247 nan 8.240 nan 0.000 0.444 262 I N 0.478 121.095 120.570 0.078 0.000 2.353 262 I HA -0.081 4.089 4.170 -0.000 0.000 0.248 262 I C 2.339 178.591 176.117 0.224 0.000 1.119 262 I CA 0.752 62.121 61.300 0.114 0.000 1.417 262 I CB -0.173 37.861 38.000 0.057 0.000 1.078 262 I HN 0.084 nan 8.210 nan 0.000 0.421 263 V N 0.378 120.387 119.914 0.160 0.000 2.488 263 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 263 V C 2.304 178.590 176.094 0.319 0.000 1.046 263 V CA 0.872 63.282 62.300 0.183 0.000 1.053 263 V CB -0.331 31.444 31.823 -0.079 0.000 0.679 263 V HN 0.303 nan 8.190 nan 0.000 0.458 264 L N 1.506 122.942 121.223 0.356 0.000 1.991 264 L HA -0.158 4.182 4.340 -0.000 0.000 0.221 264 L C -0.140 176.820 176.870 0.151 0.000 1.079 264 L CA 2.775 57.753 54.840 0.230 0.000 0.778 264 L CB -1.862 40.196 42.059 -0.002 0.000 0.893 264 L HN 0.271 nan 8.230 nan 0.000 0.437 265 P HA -0.128 nan 4.420 nan 0.000 0.216 265 P C 1.057 178.295 177.300 -0.104 0.000 1.150 265 P CA 1.760 64.845 63.100 -0.024 0.000 0.837 265 P CB -0.167 31.510 31.700 -0.039 0.000 0.786 266 H N -0.977 118.177 119.070 0.140 0.000 2.436 266 H HA 0.141 4.697 4.556 -0.000 0.000 0.294 266 H C 2.006 177.423 175.328 0.148 0.000 1.048 266 H CA 1.259 57.379 56.048 0.120 0.000 1.353 266 H CB -0.736 29.086 29.762 0.099 0.000 1.414 266 H HN 0.051 nan 8.280 nan 0.000 0.536 267 A N 0.843 123.822 122.820 0.265 0.000 1.930 267 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 267 A C 2.198 179.926 177.584 0.241 0.000 1.175 267 A CA 0.965 53.144 52.037 0.237 0.000 0.627 267 A CB -0.625 18.544 19.000 0.280 0.000 0.815 267 A HN 0.311 nan 8.150 nan 0.000 0.443 268 L N -0.802 120.541 121.223 0.200 0.000 2.027 268 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 268 L C 3.131 180.069 176.870 0.114 0.000 1.074 268 L CA 1.076 56.016 54.840 0.166 0.000 0.745 268 L CB -0.584 41.548 42.059 0.122 0.000 0.898 268 L HN 0.438 nan 8.230 nan 0.000 0.433 269 A N -0.683 122.193 122.820 0.093 0.000 1.908 269 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 269 A C 2.187 179.817 177.584 0.078 0.000 1.181 269 A CA 1.684 53.754 52.037 0.056 0.000 0.627 269 A CB -0.967 18.051 19.000 0.031 0.000 0.818 269 A HN 0.472 nan 8.150 nan 0.000 0.445 270 Y N 1.154 121.465 120.300 0.018 0.000 2.128 270 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 270 Y C 1.946 177.813 175.900 -0.054 0.000 1.154 270 Y CA 2.319 60.416 58.100 -0.004 0.000 1.149 270 Y CB -0.095 38.378 38.460 0.022 0.000 0.976 270 Y HN 0.334 nan 8.280 nan 0.000 0.505 271 N N -0.146 118.646 118.700 0.153 0.000 2.422 271 N HA 0.053 4.793 4.740 -0.000 0.000 0.181 271 N C 1.813 177.253 175.510 -0.118 0.000 1.080 271 N CA 0.797 53.821 53.050 -0.044 0.000 0.893 271 N CB -0.350 38.003 38.487 -0.223 0.000 0.973 271 N HN 0.465 nan 8.380 nan 0.000 0.456 272 A N 1.370 124.158 122.820 -0.053 0.000 1.884 272 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 272 A C 2.328 179.879 177.584 -0.056 0.000 1.197 272 A CA 2.206 54.220 52.037 -0.039 0.000 0.637 272 A CB -0.968 18.023 19.000 -0.015 0.000 0.827 272 A HN 0.290 nan 8.150 nan 0.000 0.450 273 A N -0.683 122.093 122.820 -0.073 0.000 1.978 273 A HA 0.165 4.484 4.320 -0.000 0.000 0.220 273 A C 2.406 179.949 177.584 -0.068 0.000 1.170 273 A CA 2.108 54.103 52.037 -0.069 0.000 0.636 273 A CB -0.799 18.150 19.000 -0.086 0.000 0.810 273 A HN 1.139 nan 8.150 nan 0.000 0.448 274 A N -0.486 122.278 122.820 -0.093 0.000 1.970 274 A HA 0.252 4.572 4.320 -0.000 0.000 0.216 274 A C 1.243 178.794 177.584 -0.055 0.000 1.170 274 A CA 1.363 53.349 52.037 -0.086 0.000 0.645 274 A CB -0.458 18.465 19.000 -0.129 0.000 0.816 274 A HN 1.144 nan 8.150 nan 0.000 0.447 275 V N -3.216 116.659 119.914 -0.064 0.000 2.361 275 V HA 0.331 4.451 4.120 -0.000 0.000 0.252 275 V C -1.836 174.272 176.094 0.024 0.000 0.986 275 V CA -1.067 61.228 62.300 -0.008 0.000 1.033 275 V CB 0.604 32.411 31.823 -0.028 0.000 1.282 275 V HN 0.207 nan 8.190 nan 0.000 0.514 276 P HA -0.138 nan 4.420 nan 0.000 0.221 276 P C 1.321 178.641 177.300 0.034 0.000 1.150 276 P CA 1.335 64.447 63.100 0.019 0.000 0.800 276 P CB 0.696 32.400 31.700 0.008 0.000 0.787 277 E N 0.322 120.548 120.200 0.043 0.000 2.072 277 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 277 E C 1.081 177.717 176.600 0.060 0.000 0.985 277 E CA 0.297 56.724 56.400 0.045 0.000 0.801 277 E CB -0.243 29.483 29.700 0.044 0.000 0.750 277 E HN 0.129 nan 8.360 nan 0.000 0.452 281 R N 0.417 120.931 120.500 0.023 0.000 2.115 281 R HA 0.162 4.502 4.340 -0.000 0.000 0.226 281 R C 1.722 178.026 176.300 0.008 0.000 1.100 281 R CA 1.637 57.744 56.100 0.011 0.000 0.980 281 R CB -0.299 30.006 30.300 0.008 0.000 0.875 281 R HN 0.611 nan 8.270 nan 0.000 0.445 282 I N 0.373 120.955 120.570 0.020 0.000 2.286 282 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 282 I C 2.330 178.453 176.117 0.010 0.000 1.104 282 I CA 1.222 62.530 61.300 0.015 0.000 1.397 282 I CB -0.182 37.838 38.000 0.034 0.000 1.072 282 I HN 0.086 nan 8.210 nan 0.000 0.417 283 R N 0.376 120.885 120.500 0.014 0.000 2.081 283 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 283 R C 2.452 178.755 176.300 0.004 0.000 1.131 283 R CA 1.433 57.538 56.100 0.010 0.000 0.960 283 R CB -0.338 29.968 30.300 0.011 0.000 0.856 283 R HN 0.286 nan 8.270 nan 0.000 0.436 284 R N 0.540 121.042 120.500 0.003 0.000 2.066 284 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 284 R C 2.118 178.415 176.300 -0.004 0.000 1.131 284 R CA 1.547 57.647 56.100 -0.001 0.000 0.955 284 R CB -0.257 30.042 30.300 -0.002 0.000 0.851 284 R HN 0.220 nan 8.270 nan 0.000 0.432 285 A N -0.018 122.797 122.820 -0.008 0.000 2.019 285 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 285 A C 1.951 179.527 177.584 -0.013 0.000 1.164 285 A CA 1.818 53.847 52.037 -0.014 0.000 0.644 285 A CB -0.567 18.419 19.000 -0.023 0.000 0.805 285 A HN 0.634 nan 8.150 nan 0.000 0.449 286 T N -4.602 109.947 114.554 -0.008 0.000 3.069 286 T HA 0.417 4.767 4.350 -0.000 0.000 0.252 286 T C 1.199 175.899 174.700 0.000 0.000 1.053 286 T CA 0.908 63.005 62.100 -0.006 0.000 0.964 286 T CB -0.002 68.864 68.868 -0.003 0.000 1.005 286 T HN 1.643 nan 8.240 nan 0.000 0.532 287 G N 1.168 109.969 108.800 0.001 0.000 2.246 287 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.273 287 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.273 287 G C 0.997 175.900 174.900 0.005 0.000 1.055 287 G CA 0.067 45.169 45.100 0.003 0.000 0.851 287 G HN 0.998 nan 8.290 nan 0.000 0.500 288 A N -0.815 122.008 122.820 0.005 0.000 1.972 288 A HA 0.438 4.758 4.320 -0.000 0.000 0.219 288 A C 2.992 180.578 177.584 0.003 0.000 1.169 288 A CA 2.184 54.224 52.037 0.006 0.000 0.635 288 A CB -0.568 18.436 19.000 0.006 0.000 0.810 288 A HN 2.691 nan 8.150 nan 0.000 0.446 289 G N -0.760 108.041 108.800 0.002 0.000 2.561 289 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.289 289 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.289 289 G C 0.598 175.498 174.900 -0.000 0.000 1.169 289 G CA 0.421 45.521 45.100 0.001 0.000 0.980 289 G HN 0.331 nan 8.290 nan 0.000 0.550 290 E N 1.817 122.016 120.200 -0.002 0.000 2.435 290 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 290 E C 1.629 178.226 176.600 -0.005 0.000 1.029 290 E CA 0.573 56.971 56.400 -0.004 0.000 0.865 290 E CB -0.043 29.654 29.700 -0.005 0.000 0.833 290 E HN 0.677 nan 8.360 nan 0.000 0.510 291 Q N 1.149 120.947 119.800 -0.004 0.000 2.421 291 Q HA 0.099 4.439 4.340 -0.000 0.000 0.255 291 Q C 0.501 176.498 176.000 -0.005 0.000 1.013 291 Q CA -0.105 55.694 55.803 -0.007 0.000 0.895 291 Q CB 0.625 29.361 28.738 -0.003 0.000 1.271 291 Q HN 0.033 nan 8.270 nan 0.000 0.460 292 S N 0.240 115.934 115.700 -0.011 0.000 2.589 292 S HA 0.251 4.721 4.470 -0.000 0.000 0.265 292 S C 0.892 175.492 174.600 0.001 0.000 1.342 292 S CA -0.224 57.971 58.200 -0.008 0.000 1.005 292 S CB 1.060 64.248 63.200 -0.019 0.000 0.909 292 S HN 0.722 nan 8.310 nan 0.000 0.555 293 A N 1.669 124.495 122.820 0.010 0.000 1.898 293 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 293 A C 2.417 180.012 177.584 0.018 0.000 1.181 293 A CA 1.579 53.627 52.037 0.019 0.000 0.620 293 A CB -1.696 17.325 19.000 0.035 0.000 0.819 293 A HN 1.330 nan 8.150 nan 0.000 0.442 294 A N -0.005 122.819 122.820 0.007 0.000 1.883 294 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 294 A C 2.503 180.083 177.584 -0.006 0.000 1.186 294 A CA 2.312 54.343 52.037 -0.011 0.000 0.624 294 A CB -1.035 17.936 19.000 -0.048 0.000 0.822 294 A HN 1.075 nan 8.150 nan 0.000 0.444 295 A N -1.296 121.511 122.820 -0.022 0.000 1.930 295 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 295 A C 2.275 179.898 177.584 0.065 0.000 1.175 295 A CA 2.135 54.165 52.037 -0.012 0.000 0.627 295 A CB -1.114 17.858 19.000 -0.047 0.000 0.815 295 A HN 0.438 nan 8.150 nan 0.000 0.443 296 T N 0.388 114.966 114.554 0.041 0.000 2.777 296 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 296 T C 1.754 176.488 174.700 0.056 0.000 1.040 296 T CA 1.357 63.482 62.100 0.043 0.000 1.141 296 T CB -0.296 68.585 68.868 0.023 0.000 0.868 296 T HN 0.351 nan 8.240 nan 0.000 0.444 297 L N -0.253 121.005 121.223 0.058 0.000 2.156 297 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 297 L C 2.176 179.093 176.870 0.077 0.000 1.095 297 L CA 0.842 55.711 54.840 0.048 0.000 0.770 297 L CB -0.429 41.647 42.059 0.028 0.000 0.914 297 L HN 0.208 nan 8.230 nan 0.000 0.439 298 F N 1.288 121.208 119.950 -0.050 0.000 2.134 298 F HA -0.245 4.282 4.527 0.000 0.000 0.299 298 F C 2.105 177.881 175.800 -0.040 0.000 1.097 298 F CA 1.729 59.699 58.000 -0.050 0.000 1.264 298 F CB -0.030 38.924 39.000 -0.076 0.000 1.001 298 F HN 0.111 nan 8.300 nan 0.000 0.479 299 D N 0.388 120.889 120.400 0.169 0.000 2.117 299 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 299 D C 2.222 178.476 176.300 -0.076 0.000 0.982 299 D CA 1.041 55.063 54.000 0.036 0.000 0.828 299 D CB -0.668 40.168 40.800 0.061 0.000 0.967 299 D HN 0.270 nan 8.370 nan 0.000 0.464 300 L N 0.793 122.007 121.223 -0.015 0.000 2.081 300 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 300 L C 2.038 178.934 176.870 0.045 0.000 1.080 300 L CA 1.677 56.543 54.840 0.044 0.000 0.754 300 L CB -0.717 41.366 42.059 0.041 0.000 0.893 300 L HN -0.008 nan 8.230 nan 0.000 0.433 301 A N -1.483 121.289 122.820 -0.080 0.000 1.840 301 A HA -0.227 4.093 4.320 -0.000 0.000 0.214 301 A C 2.273 179.732 177.584 -0.208 0.000 1.198 301 A CA 1.402 53.364 52.037 -0.125 0.000 0.608 301 A CB -0.773 18.114 19.000 -0.188 0.000 0.839 301 A HN 0.548 nan 8.150 nan 0.000 0.443 302 Q N -0.502 119.086 119.800 -0.353 0.000 2.077 302 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 302 Q C 2.326 178.158 176.000 -0.279 0.000 0.989 302 Q CA 2.011 57.613 55.803 -0.334 0.000 0.853 302 Q CB -0.199 28.302 28.738 -0.395 0.000 0.907 302 Q HN 0.623 nan 8.270 nan 0.000 0.418 303 R N -0.788 119.499 120.500 -0.355 0.000 2.159 303 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 303 R C 0.430 176.222 176.300 -0.846 0.000 1.131 303 R CA 1.744 57.506 56.100 -0.562 0.000 0.982 303 R CB -0.047 29.817 30.300 -0.727 0.000 0.868 303 R HN 0.458 nan 8.270 nan 0.000 0.453 304 H N -1.863 116.961 119.070 -0.410 0.000 2.488 304 H HA 0.272 4.828 4.556 -0.000 0.000 0.294 304 H C 0.747 175.931 175.328 -0.241 0.000 1.088 304 H CA 0.328 55.959 56.048 -0.695 0.000 1.086 304 H CB 1.106 30.448 29.762 -0.699 0.000 1.569 304 H HN 0.466 nan 8.280 nan 0.000 0.548 305 G N 0.356 109.105 108.800 -0.084 0.000 2.168 305 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.263 305 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.263 305 G C 0.610 175.524 174.900 0.023 0.000 0.977 305 G CA 0.172 45.292 45.100 0.033 0.000 0.659 305 G HN 0.709 nan 8.290 nan 0.000 0.533 306 A N 0.775 123.587 122.820 -0.013 0.000 2.366 306 A HA 0.712 5.032 4.320 -0.000 0.000 0.249 306 A C -0.995 176.552 177.584 -0.063 0.000 1.084 306 A CA -0.470 51.557 52.037 -0.017 0.000 0.794 306 A CB 0.453 19.441 19.000 -0.021 0.000 1.034 306 A HN 0.310 nan 8.150 nan 0.000 0.491 307 P HA 0.269 nan 4.420 nan 0.000 0.277 307 P C 0.313 177.556 177.300 -0.095 0.000 1.240 307 P CA 0.020 63.084 63.100 -0.060 0.000 0.798 307 P CB 1.211 32.893 31.700 -0.031 0.000 0.979 308 V N -2.472 117.377 119.914 -0.108 0.000 3.398 308 V HA 0.643 4.763 4.120 -0.000 0.000 0.298 308 V C 0.344 176.466 176.094 0.046 0.000 1.496 308 V CA 0.035 62.267 62.300 -0.113 0.000 1.044 308 V CB -0.125 31.468 31.823 -0.383 0.000 0.880 308 V HN 0.598 nan 8.190 nan 0.000 0.443 309 A N 0.283 123.096 122.820 -0.012 0.000 2.356 309 A HA 0.781 5.101 4.320 -0.000 0.000 0.310 309 A C 0.471 177.984 177.584 -0.118 0.000 1.075 309 A CA -0.522 51.479 52.037 -0.060 0.000 0.746 309 A CB 1.649 20.579 19.000 -0.117 0.000 1.221 309 A HN 0.234 nan 8.150 nan 0.000 0.443 310 L N 1.699 122.844 121.223 -0.129 0.000 2.191 310 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 310 L C 2.789 179.563 176.870 -0.160 0.000 1.103 310 L CA 1.721 56.506 54.840 -0.092 0.000 0.769 310 L CB -0.341 41.714 42.059 -0.008 0.000 0.908 310 L HN 0.978 nan 8.230 nan 0.000 0.438 311 R N -0.571 119.654 120.500 -0.458 0.000 2.237 311 R HA -0.128 4.212 4.340 -0.000 0.000 0.219 311 R C 0.769 176.947 176.300 -0.204 0.000 1.080 311 R CA 1.380 57.186 56.100 -0.490 0.000 0.995 311 R CB -0.377 29.307 30.300 -1.026 0.000 0.875 311 R HN 0.281 nan 8.270 nan 0.000 0.462 312 D N 1.314 121.619 120.400 -0.158 0.000 2.350 312 D HA 0.044 4.684 4.640 -0.000 0.000 0.213 312 D C 0.915 177.192 176.300 -0.039 0.000 1.031 312 D CA 0.486 54.437 54.000 -0.081 0.000 0.861 312 D CB 0.433 41.190 40.800 -0.072 0.000 0.926 312 D HN 0.504 nan 8.370 nan 0.000 0.520 313 I N -3.134 117.418 120.570 -0.030 0.000 3.707 313 I HA 0.542 4.712 4.170 -0.000 0.000 0.330 313 I C 0.677 176.807 176.117 0.021 0.000 1.572 313 I CA -0.647 60.654 61.300 0.002 0.000 1.104 313 I CB 0.730 38.736 38.000 0.010 0.000 1.240 313 I HN -0.073 nan 8.210 nan 0.000 0.475 317 E N 2.161 122.200 120.200 -0.269 0.000 2.160 317 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 317 E C 1.790 178.187 176.600 -0.338 0.000 0.991 317 E CA 2.174 58.145 56.400 -0.715 0.000 0.810 317 E CB 0.328 29.589 29.700 -0.732 0.000 0.742 317 E HN 0.729 nan 8.360 nan 0.000 0.466 318 E N 0.912 121.012 120.200 -0.166 0.000 2.219 318 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 318 E C 1.372 177.929 176.600 -0.072 0.000 0.998 318 E CA 1.735 58.081 56.400 -0.089 0.000 0.818 318 E CB -0.573 29.109 29.700 -0.030 0.000 0.741 318 E HN 0.364 nan 8.360 nan 0.000 0.477 319 D N -0.706 119.646 120.400 -0.081 0.000 2.349 319 D HA 0.170 4.810 4.640 -0.000 0.000 0.214 319 D C 1.846 178.040 176.300 -0.178 0.000 1.063 319 D CA -0.161 53.818 54.000 -0.035 0.000 0.847 319 D CB 0.231 41.077 40.800 0.077 0.000 0.933 319 D HN 0.418 nan 8.370 nan 0.000 0.513 320 L N 0.641 121.722 121.223 -0.237 0.000 2.042 320 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 320 L C 1.898 178.675 176.870 -0.154 0.000 1.076 320 L CA 1.102 55.790 54.840 -0.254 0.000 0.749 320 L CB -0.237 41.663 42.059 -0.266 0.000 0.893 320 L HN -0.086 nan 8.230 nan 0.000 0.432 321 D N -0.153 120.187 120.400 -0.100 0.000 2.116 321 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 321 D C 2.267 178.566 176.300 -0.001 0.000 0.998 321 D CA 1.257 55.230 54.000 -0.045 0.000 0.836 321 D CB -0.093 40.688 40.800 -0.032 0.000 0.951 321 D HN 0.179 nan 8.370 nan 0.000 0.449 322 R N 0.306 120.833 120.500 0.044 0.000 2.092 322 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 322 R C 2.129 178.547 176.300 0.196 0.000 1.119 322 R CA 1.269 57.453 56.100 0.140 0.000 0.970 322 R CB -0.117 30.321 30.300 0.231 0.000 0.864 322 R HN 0.101 nan 8.270 nan 0.000 0.440 323 A N 0.838 123.721 122.820 0.105 0.000 1.865 323 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 323 A C 2.379 179.981 177.584 0.031 0.000 1.191 323 A CA 1.858 53.905 52.037 0.017 0.000 0.623 323 A CB -1.034 17.707 19.000 -0.432 0.000 0.826 323 A HN 0.521 nan 8.150 nan 0.000 0.444 324 A N -0.074 122.734 122.820 -0.021 0.000 1.908 324 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 324 A C 1.781 179.380 177.584 0.025 0.000 1.181 324 A CA 2.095 54.127 52.037 -0.008 0.000 0.627 324 A CB -0.720 18.266 19.000 -0.022 0.000 0.818 324 A HN 0.491 nan 8.150 nan 0.000 0.445 325 D N 0.052 120.476 120.400 0.040 0.000 2.104 325 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 325 D C 1.805 178.144 176.300 0.064 0.000 0.994 325 D CA 1.466 55.495 54.000 0.048 0.000 0.830 325 D CB -0.389 40.441 40.800 0.050 0.000 0.959 325 D HN 0.561 nan 8.370 nan 0.000 0.452 326 I N 0.893 121.519 120.570 0.094 0.000 2.394 326 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 326 I C 2.394 178.573 176.117 0.104 0.000 1.136 326 I CA 0.742 62.104 61.300 0.103 0.000 1.425 326 I CB -0.198 37.884 38.000 0.137 0.000 1.079 326 I HN -0.094 nan 8.210 nan 0.000 0.425 327 A N 0.671 123.547 122.820 0.093 0.000 2.019 327 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 327 A C 2.175 179.821 177.584 0.103 0.000 1.164 327 A CA 1.235 53.329 52.037 0.096 0.000 0.644 327 A CB -0.385 18.644 19.000 0.048 0.000 0.805 327 A HN 0.356 nan 8.150 nan 0.000 0.449 328 L N -1.370 119.892 121.223 0.064 0.000 2.529 328 L HA 0.097 4.437 4.340 -0.000 0.000 0.223 328 L C 2.750 179.649 176.870 0.048 0.000 1.113 328 L CA 1.072 55.935 54.840 0.039 0.000 0.861 328 L CB -1.201 40.869 42.059 0.017 0.000 1.012 328 L HN 0.454 nan 8.230 nan 0.000 0.461 329 A N 0.660 123.520 122.820 0.067 0.000 1.869 329 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 329 A C 1.278 178.902 177.584 0.067 0.000 1.203 329 A CA 1.945 54.020 52.037 0.063 0.000 0.638 329 A CB -0.440 18.601 19.000 0.069 0.000 0.831 329 A HN 0.495 nan 8.150 nan 0.000 0.450 330 S N -0.290 115.470 115.700 0.101 0.000 2.500 330 S HA 0.626 5.096 4.470 -0.000 0.000 0.301 330 S C -3.038 171.653 174.600 0.152 0.000 1.092 330 S CA -1.680 56.585 58.200 0.109 0.000 1.030 330 S CB 1.505 64.767 63.200 0.104 0.000 1.031 330 S HN 0.150 nan 8.310 nan 0.000 0.483 331 P HA 0.454 nan 4.420 nan 0.000 0.271 331 P C -1.145 176.250 177.300 0.159 0.000 1.216 331 P CA -0.196 62.929 63.100 0.042 0.000 0.776 331 P CB -0.024 31.692 31.700 0.027 0.000 0.881 332 Y N -1.226 119.113 120.300 0.064 0.000 2.592 332 Y HA 0.526 5.076 4.550 0.000 0.000 0.334 332 Y C -1.498 174.494 175.900 0.153 0.000 1.136 332 Y CA -1.835 56.332 58.100 0.110 0.000 1.042 332 Y CB 0.400 38.916 38.460 0.093 0.000 1.325 332 Y HN 0.391 nan 8.280 nan 0.000 0.457 333 W N 3.804 125.211 121.300 0.177 0.000 2.216 333 W HA 0.523 5.183 4.660 -0.000 0.000 0.326 333 W C -0.864 175.755 176.519 0.167 0.000 1.319 333 W CA 0.583 57.987 57.345 0.098 0.000 1.213 333 W CB 0.849 30.375 29.460 0.110 0.000 1.171 333 W HN 0.805 nan 8.180 nan 0.000 0.557 334 N N 4.813 123.038 118.700 -0.793 0.000 2.308 334 N HA 0.389 5.129 4.740 -0.000 0.000 0.283 334 N C -2.108 172.663 175.510 -1.232 0.000 1.105 334 N CA -1.616 50.998 53.050 -0.728 0.000 0.840 334 N CB 2.413 40.738 38.487 -0.269 0.000 1.633 334 N HN 0.029 nan 8.380 nan 0.000 0.476 335 P HA -0.129 nan 4.420 nan 0.000 0.217 335 P C -0.605 176.465 177.300 -0.383 0.000 1.148 335 P CA 1.184 63.904 63.100 -0.635 0.000 0.828 335 P CB 0.191 31.665 31.700 -0.376 0.000 0.783 336 R N -0.571 119.763 120.500 -0.276 0.000 2.480 336 R HA 0.394 4.734 4.340 -0.000 0.000 0.306 336 R C -2.795 173.451 176.300 -0.091 0.000 0.958 336 R CA -2.506 53.506 56.100 -0.147 0.000 0.861 336 R CB 1.145 31.385 30.300 -0.101 0.000 1.171 336 R HN -0.185 nan 8.270 nan 0.000 0.445 337 P HA -0.098 nan 4.420 nan 0.000 0.263 337 P C -0.496 176.812 177.300 0.014 0.000 1.175 337 P CA 0.243 63.282 63.100 -0.102 0.000 0.761 337 P CB 0.304 31.954 31.700 -0.083 0.000 0.794 338 I N 4.212 124.732 120.570 -0.082 0.000 2.416 338 I HA 0.167 4.337 4.170 -0.000 0.000 0.288 338 I C 0.884 176.999 176.117 -0.003 0.000 1.051 338 I CA 0.265 61.530 61.300 -0.059 0.000 1.375 338 I CB -0.134 37.718 38.000 -0.247 0.000 1.407 338 I HN 0.327 nan 8.210 nan 0.000 0.516 339 E N 5.482 125.733 120.200 0.086 0.000 2.314 339 E HA 0.324 4.674 4.350 -0.000 0.000 0.272 339 E C 0.553 177.189 176.600 0.060 0.000 0.884 339 E CA -0.732 55.700 56.400 0.052 0.000 0.753 339 E CB 2.580 32.310 29.700 0.050 0.000 1.213 339 E HN 0.403 nan 8.360 nan 0.000 0.432 340 R N 1.306 121.823 120.500 0.028 0.000 2.080 340 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 340 R C 1.800 178.120 176.300 0.032 0.000 1.137 340 R CA 1.630 57.744 56.100 0.023 0.000 0.943 340 R CB 0.137 30.444 30.300 0.011 0.000 0.846 340 R HN 0.520 nan 8.270 nan 0.000 0.431 341 E N 0.231 120.448 120.200 0.029 0.000 2.033 341 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 341 E C -0.845 175.783 176.600 0.048 0.000 1.011 341 E CA 1.888 58.302 56.400 0.024 0.000 0.815 341 E CB -0.922 28.784 29.700 0.009 0.000 0.755 341 E HN 0.335 nan 8.360 nan 0.000 0.451 342 P HA -0.094 nan 4.420 nan 0.000 0.221 342 P C 1.823 179.273 177.300 0.249 0.000 1.150 342 P CA 0.796 63.979 63.100 0.139 0.000 0.800 342 P CB -0.059 31.698 31.700 0.094 0.000 0.787 343 I N 0.217 120.915 120.570 0.214 0.000 2.315 343 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 343 I C 2.662 178.796 176.117 0.028 0.000 1.117 343 I CA 1.184 62.528 61.300 0.074 0.000 1.404 343 I CB -1.098 36.890 38.000 -0.019 0.000 1.071 343 I HN -0.022 nan 8.210 nan 0.000 0.419 344 R N 1.887 122.402 120.500 0.023 0.000 2.092 344 R HA -0.040 4.300 4.340 -0.000 0.000 0.231 344 R C 2.193 178.487 176.300 -0.011 0.000 1.119 344 R CA 1.788 57.881 56.100 -0.011 0.000 0.970 344 R CB -0.630 29.663 30.300 -0.013 0.000 0.864 344 R HN 0.281 nan 8.270 nan 0.000 0.440 345 A N 0.579 123.410 122.820 0.019 0.000 1.969 345 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 345 A C 2.202 179.804 177.584 0.029 0.000 1.169 345 A CA 1.235 53.284 52.037 0.021 0.000 0.635 345 A CB -0.612 18.407 19.000 0.033 0.000 0.810 345 A HN 0.432 nan 8.150 nan 0.000 0.445 346 L N -0.489 120.771 121.223 0.062 0.000 2.027 346 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 346 L C 2.372 179.207 176.870 -0.058 0.000 1.074 346 L CA 1.460 56.338 54.840 0.063 0.000 0.745 346 L CB -0.276 41.852 42.059 0.116 0.000 0.898 346 L HN 0.403 nan 8.230 nan 0.000 0.433 347 L N -0.325 120.862 121.223 -0.059 0.000 2.079 347 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 347 L C 2.667 179.489 176.870 -0.080 0.000 1.081 347 L CA 1.326 56.110 54.840 -0.093 0.000 0.752 347 L CB -0.509 41.488 42.059 -0.102 0.000 0.896 347 L HN 0.397 nan 8.230 nan 0.000 0.433 348 Q N 0.052 119.815 119.800 -0.062 0.000 2.079 348 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 348 Q C 2.189 178.184 176.000 -0.008 0.000 0.974 348 Q CA 1.921 57.709 55.803 -0.026 0.000 0.840 348 Q CB -0.186 28.533 28.738 -0.031 0.000 0.898 348 Q HN 0.442 nan 8.270 nan 0.000 0.430 349 A N -0.006 122.764 122.820 -0.083 0.000 1.930 349 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 349 A C 2.240 179.608 177.584 -0.359 0.000 1.175 349 A CA 1.574 53.536 52.037 -0.124 0.000 0.627 349 A CB -0.997 17.982 19.000 -0.035 0.000 0.815 349 A HN 0.478 nan 8.150 nan 0.000 0.443 350 A N -1.422 121.040 122.820 -0.597 0.000 1.898 350 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 350 A C 2.118 179.624 177.584 -0.130 0.000 1.181 350 A CA 1.581 53.297 52.037 -0.534 0.000 0.620 350 A CB -0.820 17.966 19.000 -0.357 0.000 0.819 350 A HN 0.726 nan 8.150 nan 0.000 0.442 351 Y N 0.858 121.059 120.300 -0.166 0.000 2.224 351 Y HA -0.189 4.361 4.550 0.000 0.000 0.289 351 Y C 2.063 177.934 175.900 -0.047 0.000 1.146 351 Y CA 2.318 60.360 58.100 -0.095 0.000 1.182 351 Y CB -0.073 38.329 38.460 -0.097 0.000 0.983 351 Y HN 0.467 nan 8.280 nan 0.000 0.524 352 E N -1.102 119.102 120.200 0.007 0.000 2.400 352 E HA 0.150 4.500 4.350 -0.000 0.000 0.195 352 E C 1.245 177.847 176.600 0.003 0.000 1.012 352 E CA 0.488 56.872 56.400 -0.026 0.000 0.875 352 E CB 0.153 29.902 29.700 0.081 0.000 0.859 352 E HN 0.555 nan 8.360 nan 0.000 0.498 353 G N 1.744 110.586 108.800 0.071 0.000 2.171 353 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.238 353 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.238 353 G C 0.201 175.260 174.900 0.265 0.000 1.039 353 G CA 0.035 45.280 45.100 0.241 0.000 0.759 353 G HN 0.131 nan 8.290 nan 0.000 0.501 354 V N 0.979 120.985 119.914 0.153 0.000 2.485 354 V HA 0.190 4.310 4.120 -0.000 0.000 0.287 354 V C 1.440 177.401 176.094 -0.221 0.000 1.022 354 V CA 0.071 62.384 62.300 0.021 0.000 1.067 354 V CB 0.978 32.824 31.823 0.038 0.000 0.967 354 V HN 0.572 nan 8.190 nan 0.000 0.479 355 R N 6.712 126.871 120.500 -0.569 0.000 2.449 355 R HA 0.202 4.542 4.340 -0.000 0.000 0.296 355 R C -2.332 173.601 176.300 -0.612 0.000 1.047 355 R CA -1.171 54.193 56.100 -1.226 0.000 1.018 355 R CB 0.525 30.304 30.300 -0.869 0.000 0.962 355 R HN 0.470 nan 8.270 nan 0.000 0.428 356 P HA 0.034 nan 4.420 nan 0.000 0.269 356 P C -0.816 176.360 177.300 -0.207 0.000 1.215 356 P CA -0.192 62.733 63.100 -0.291 0.000 0.780 356 P CB 0.555 32.092 31.700 -0.271 0.000 0.898 357 D N 0.000 120.324 120.400 -0.127 0.000 6.856 357 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 357 D CA 0.000 53.946 54.000 -0.091 0.000 0.868 357 D CB 0.000 40.762 40.800 -0.063 0.000 0.688 357 D HN 0.000 nan 8.370 nan 0.000 0.683