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 2z3b_1_F DATA FIRST_RESID 1 DATA SEQUENCE SSFHATTIFA VQHKGRSAMS GDGQVTFGQA VVMKHTARKV RKLFNGKVLA DATA SEQUENCE GFAGSVADAF TLFEKFEAKL EEYNGNLKRA AVELAKEWRS DKVLRKLEAM DATA SEQUENCE LIVMNQDTLL LVSGTGEVIE PDDGILAIGS GGNYALAAGR ALKKHAGESM DATA SEQUENCE SASEIARAAL ETAGEICVYT NDQIILEELE 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.559 174.600 -0.068 0.000 1.055 1 S CA 0.000 58.215 58.200 0.024 0.000 1.107 1 S CB 0.000 63.289 63.200 0.149 0.000 0.593 2 S N -0.320 115.343 115.700 -0.062 0.000 2.442 2 S HA 0.180 4.650 4.470 -0.000 0.000 0.236 2 S C 0.046 174.489 174.600 -0.260 0.000 1.007 2 S CA 0.977 59.040 58.200 -0.227 0.000 0.965 2 S CB -0.659 62.384 63.200 -0.261 0.000 0.773 2 S HN 0.439 nan 8.310 nan 0.000 0.504 3 F N 1.915 121.869 119.950 0.007 0.000 2.410 3 F HA 0.256 4.783 4.527 -0.000 0.000 0.348 3 F C 1.181 176.904 175.800 -0.129 0.000 1.106 3 F CA -0.618 57.402 58.000 0.034 0.000 1.163 3 F CB 0.510 39.553 39.000 0.073 0.000 1.129 3 F HN 0.121 nan 8.300 nan 0.000 0.516 4 H N 1.842 120.967 119.070 0.092 0.000 2.562 4 H HA 0.408 4.964 4.556 -0.000 0.000 0.352 4 H C 0.015 175.342 175.328 -0.002 0.000 1.125 4 H CA -0.594 55.422 56.048 -0.054 0.000 1.379 4 H CB 1.356 30.989 29.762 -0.215 0.000 1.464 4 H HN 0.747 nan 8.280 nan 0.000 0.563 5 A N 2.861 125.708 122.820 0.045 0.000 2.498 5 A HA 0.138 4.458 4.320 -0.000 0.000 0.239 5 A C 1.118 178.725 177.584 0.039 0.000 1.068 5 A CA -0.006 52.023 52.037 -0.012 0.000 0.766 5 A CB -0.112 18.842 19.000 -0.077 0.000 1.003 5 A HN 0.815 nan 8.150 nan 0.000 0.497 6 T N 0.091 114.658 114.554 0.022 0.000 2.801 6 T HA 0.527 4.876 4.350 -0.000 0.000 0.324 6 T C 0.331 175.059 174.700 0.046 0.000 1.088 6 T CA 0.124 62.256 62.100 0.054 0.000 0.975 6 T CB 0.331 69.228 68.868 0.048 0.000 1.316 6 T HN 0.584 nan 8.240 nan 0.000 0.533 7 T N 0.590 115.186 114.554 0.070 0.000 2.856 7 T HA 0.692 5.041 4.350 -0.000 0.000 0.283 7 T C -0.602 174.155 174.700 0.095 0.000 1.008 7 T CA -0.552 61.598 62.100 0.083 0.000 0.997 7 T CB 0.595 69.528 68.868 0.108 0.000 0.992 7 T HN 0.576 nan 8.240 nan 0.000 0.454 8 I N 2.526 123.160 120.570 0.107 0.000 2.656 8 I HA 0.555 4.725 4.170 -0.000 0.000 0.292 8 I C -1.446 174.785 176.117 0.189 0.000 1.144 8 I CA -0.942 60.438 61.300 0.134 0.000 1.038 8 I CB 2.312 40.368 38.000 0.094 0.000 1.244 8 I HN 0.600 nan 8.210 nan 0.000 0.420 9 F N 5.501 125.474 119.950 0.037 0.000 2.565 9 F HA 0.877 5.404 4.527 -0.000 0.000 0.313 9 F C -0.962 174.858 175.800 0.033 0.000 1.091 9 F CA -0.342 57.677 58.000 0.031 0.000 0.915 9 F CB 1.733 40.752 39.000 0.032 0.000 1.208 9 F HN 0.471 nan 8.300 nan 0.000 0.453 10 A N 4.374 126.815 122.820 -0.630 0.000 2.475 10 A HA 0.837 5.157 4.320 -0.000 0.000 0.301 10 A C -2.036 175.197 177.584 -0.586 0.000 1.059 10 A CA -0.714 51.103 52.037 -0.367 0.000 0.710 10 A CB 1.829 20.721 19.000 -0.180 0.000 1.288 10 A HN 1.273 nan 8.150 nan 0.000 0.408 11 V N 1.402 121.206 119.914 -0.184 0.000 2.969 11 V HA 0.544 4.663 4.120 -0.000 0.000 0.304 11 V C -1.547 174.569 176.094 0.037 0.000 1.192 11 V CA -0.367 61.883 62.300 -0.083 0.000 0.962 11 V CB 2.163 34.047 31.823 0.103 0.000 1.045 11 V HN 1.018 nan 8.190 nan 0.000 0.428 12 Q N 4.009 123.837 119.800 0.047 0.000 2.316 12 Q HA 0.654 4.994 4.340 -0.000 0.000 0.264 12 Q C -1.621 174.481 176.000 0.171 0.000 0.987 12 Q CA -0.623 55.233 55.803 0.087 0.000 0.852 12 Q CB 2.048 30.814 28.738 0.047 0.000 1.287 12 Q HN 0.823 nan 8.270 nan 0.000 0.448 13 H N 1.737 120.825 119.070 0.030 0.000 3.222 13 H HA 0.138 4.694 4.556 -0.000 0.000 0.315 13 H C -1.424 173.921 175.328 0.030 0.000 1.116 13 H CA -0.728 55.341 56.048 0.034 0.000 1.511 13 H CB 0.395 30.188 29.762 0.051 0.000 2.059 13 H HN 0.602 nan 8.280 nan 0.000 0.420 14 K N 3.786 123.987 120.400 -0.331 0.000 3.257 14 K HA -0.176 4.144 4.320 -0.000 0.000 0.270 14 K C 0.998 177.536 176.600 -0.103 0.000 0.984 14 K CA 1.041 57.178 56.287 -0.251 0.000 0.739 14 K CB -1.630 30.664 32.500 -0.343 0.000 1.351 14 K HN 1.193 nan 8.250 nan 0.000 0.463 15 G N -0.707 108.064 108.800 -0.049 0.000 2.189 15 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.267 15 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.267 15 G C -0.046 174.857 174.900 0.005 0.000 0.975 15 G CA 0.619 45.710 45.100 -0.015 0.000 0.644 15 G HN 0.273 nan 8.290 nan 0.000 0.537 16 R N -0.039 120.471 120.500 0.016 0.000 2.732 16 R HA 0.780 5.119 4.340 -0.000 0.000 0.278 16 R C -0.646 175.694 176.300 0.066 0.000 0.976 16 R CA -0.559 55.566 56.100 0.042 0.000 0.963 16 R CB 1.696 32.026 30.300 0.050 0.000 1.150 16 R HN 0.133 nan 8.270 nan 0.000 0.478 17 S N 0.263 116.001 115.700 0.064 0.000 2.594 17 S HA 0.782 5.252 4.470 -0.000 0.000 0.296 17 S C -1.106 173.539 174.600 0.075 0.000 1.124 17 S CA -0.623 57.617 58.200 0.066 0.000 1.011 17 S CB 1.980 65.211 63.200 0.052 0.000 1.016 17 S HN 0.705 nan 8.310 nan 0.000 0.485 18 A N 3.036 125.910 122.820 0.090 0.000 2.498 18 A HA 0.912 5.232 4.320 -0.000 0.000 0.298 18 A C -1.113 176.541 177.584 0.117 0.000 1.075 18 A CA -0.707 51.394 52.037 0.106 0.000 0.714 18 A CB 1.699 20.777 19.000 0.130 0.000 1.299 18 A HN 0.791 nan 8.150 nan 0.000 0.407 19 M N 2.071 121.743 119.600 0.120 0.000 2.213 19 M HA 0.531 5.011 4.480 -0.000 0.000 0.286 19 M C -0.678 175.712 176.300 0.150 0.000 1.008 19 M CA -0.075 55.304 55.300 0.132 0.000 0.937 19 M CB 1.915 34.566 32.600 0.084 0.000 1.600 19 M HN 0.947 nan 8.290 nan 0.000 0.450 20 S N 2.764 118.586 115.700 0.204 0.000 2.607 20 S HA 1.051 5.521 4.470 -0.000 0.000 0.303 20 S C -0.403 174.288 174.600 0.153 0.000 1.086 20 S CA -0.601 57.694 58.200 0.158 0.000 0.995 20 S CB 2.093 65.372 63.200 0.132 0.000 1.084 20 S HN 0.994 nan 8.310 nan 0.000 0.507 21 G N 0.798 109.666 108.800 0.113 0.000 2.732 21 G HA2 0.505 4.465 3.960 -0.000 0.000 0.296 21 G HA3 0.505 4.465 3.960 -0.000 0.000 0.296 21 G C -1.470 173.481 174.900 0.086 0.000 1.448 21 G CA -0.770 44.393 45.100 0.106 0.000 0.911 21 G HN 0.828 nan 8.290 nan 0.000 0.528 22 D N -0.335 120.114 120.400 0.082 0.000 2.478 22 D HA 0.527 5.167 4.640 -0.000 0.000 0.269 22 D C 0.912 177.258 176.300 0.077 0.000 1.232 22 D CA -0.040 54.005 54.000 0.075 0.000 1.059 22 D CB 1.789 42.634 40.800 0.075 0.000 1.104 22 D HN 0.663 nan 8.370 nan 0.000 0.566 23 G N -1.288 107.560 108.800 0.080 0.000 3.596 23 G HA2 0.005 3.965 3.960 -0.000 0.000 0.274 23 G HA3 0.005 3.965 3.960 -0.000 0.000 0.274 23 G C 0.298 175.242 174.900 0.074 0.000 1.007 23 G CA -0.299 44.849 45.100 0.080 0.000 0.825 23 G HN 0.510 nan 8.290 nan 0.000 0.508 24 Q N 1.285 121.130 119.800 0.075 0.000 2.293 24 Q HA 0.431 4.771 4.340 -0.000 0.000 0.263 24 Q C -1.061 174.982 176.000 0.072 0.000 1.002 24 Q CA -0.046 55.791 55.803 0.058 0.000 0.910 24 Q CB 1.163 29.947 28.738 0.076 0.000 1.185 24 Q HN 0.000 nan 8.270 nan 0.000 0.401 25 V N 4.571 124.518 119.914 0.054 0.000 2.378 25 V HA 0.340 4.460 4.120 -0.000 0.000 0.288 25 V C -0.370 175.840 176.094 0.192 0.000 1.016 25 V CA -0.617 61.763 62.300 0.134 0.000 0.840 25 V CB 1.730 33.615 31.823 0.104 0.000 0.994 25 V HN 0.815 nan 8.190 nan 0.000 0.431 26 T N 5.727 120.445 114.554 0.274 0.000 2.823 26 T HA 0.597 4.946 4.350 -0.000 0.000 0.279 26 T C -0.812 174.093 174.700 0.342 0.000 0.998 26 T CA -0.234 62.033 62.100 0.278 0.000 0.994 26 T CB 1.334 70.350 68.868 0.247 0.000 0.960 26 T HN 0.446 nan 8.240 nan 0.000 0.448 27 F N 2.595 122.552 119.950 0.011 0.000 2.458 27 F HA 0.638 5.165 4.527 -0.000 0.000 0.336 27 F C 0.739 176.447 175.800 -0.154 0.000 1.114 27 F CA 0.244 58.049 58.000 -0.325 0.000 0.987 27 F CB 0.505 39.183 39.000 -0.536 0.000 1.130 27 F HN 0.932 nan 8.300 nan 0.000 0.458 28 G N 4.919 113.184 108.800 -0.893 0.000 2.569 28 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.259 28 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.259 28 G C 0.646 175.461 174.900 -0.141 0.000 1.263 28 G CA 0.366 45.067 45.100 -0.665 0.000 0.928 28 G HN 0.744 nan 8.290 nan 0.000 0.572 29 Q N -0.591 119.157 119.800 -0.086 0.000 2.084 29 Q HA 0.064 4.404 4.340 -0.000 0.000 0.202 29 Q C 2.531 178.631 176.000 0.167 0.000 0.978 29 Q CA 2.958 58.820 55.803 0.099 0.000 0.844 29 Q CB -0.215 28.540 28.738 0.028 0.000 0.898 29 Q HN 1.400 nan 8.270 nan 0.000 0.426 30 A N -1.193 121.663 122.820 0.060 0.000 2.733 30 A HA 0.237 4.557 4.320 -0.000 0.000 0.232 30 A C -0.198 177.414 177.584 0.047 0.000 1.251 30 A CA -0.271 51.798 52.037 0.054 0.000 1.015 30 A CB 0.955 19.959 19.000 0.006 0.000 1.291 30 A HN 0.041 nan 8.150 nan 0.000 0.595 31 V N 1.835 121.785 119.914 0.060 0.000 2.364 31 V HA 0.288 4.408 4.120 -0.000 0.000 0.272 31 V C -0.047 176.123 176.094 0.126 0.000 1.036 31 V CA -0.436 61.922 62.300 0.098 0.000 0.880 31 V CB 1.350 33.261 31.823 0.145 0.000 0.991 31 V HN 0.149 nan 8.190 nan 0.000 0.460 32 V N 7.159 127.117 119.914 0.074 0.000 2.455 32 V HA 0.187 4.307 4.120 -0.000 0.000 0.273 32 V C 0.936 177.018 176.094 -0.020 0.000 1.045 32 V CA 0.014 62.319 62.300 0.008 0.000 0.976 32 V CB 1.217 33.004 31.823 -0.060 0.000 0.993 32 V HN 0.813 nan 8.190 nan 0.000 0.475 33 M N 3.258 122.864 119.600 0.010 0.000 2.567 33 M HA 0.289 4.769 4.480 -0.000 0.000 0.261 33 M C 0.591 176.871 176.300 -0.034 0.000 1.180 33 M CA 0.749 56.071 55.300 0.036 0.000 1.143 33 M CB 0.115 32.806 32.600 0.152 0.000 1.319 33 M HN 0.523 nan 8.290 nan 0.000 0.490 34 K N -0.247 120.076 120.400 -0.128 0.000 2.532 34 K HA 0.331 4.651 4.320 -0.000 0.000 0.265 34 K C -0.204 176.228 176.600 -0.279 0.000 0.948 34 K CA -0.380 55.834 56.287 -0.121 0.000 0.842 34 K CB 1.910 34.407 32.500 -0.004 0.000 1.392 34 K HN 0.108 nan 8.250 nan 0.000 0.436 35 H N -0.213 118.891 119.070 0.057 0.000 3.058 35 H HA 0.051 4.607 4.556 -0.000 0.000 0.258 35 H C 0.431 175.787 175.328 0.048 0.000 1.015 35 H CA 0.482 56.562 56.048 0.053 0.000 1.210 35 H CB 1.249 31.037 29.762 0.042 0.000 1.481 35 H HN 0.624 nan 8.280 nan 0.000 0.492 36 T N -1.121 113.528 114.554 0.160 0.000 3.293 36 T HA 0.575 4.925 4.350 -0.000 0.000 0.276 36 T C 0.617 175.366 174.700 0.081 0.000 1.003 36 T CA -0.403 61.763 62.100 0.109 0.000 0.916 36 T CB -0.118 68.807 68.868 0.095 0.000 1.134 36 T HN 0.286 nan 8.240 nan 0.000 0.530 37 A N 1.869 124.731 122.820 0.069 0.000 2.531 37 A HA 0.485 4.804 4.320 -0.000 0.000 0.236 37 A C 0.568 178.193 177.584 0.068 0.000 1.062 37 A CA -0.452 51.617 52.037 0.053 0.000 0.760 37 A CB 0.092 19.112 19.000 0.034 0.000 0.995 37 A HN 0.714 nan 8.150 nan 0.000 0.501 38 R N 2.175 122.720 120.500 0.074 0.000 2.275 38 R HA 0.355 4.695 4.340 -0.000 0.000 0.326 38 R C -0.532 175.841 176.300 0.122 0.000 0.973 38 R CA -0.559 55.600 56.100 0.098 0.000 0.854 38 R CB 0.473 30.836 30.300 0.105 0.000 1.156 38 R HN 0.627 nan 8.270 nan 0.000 0.487 39 K N 3.398 123.877 120.400 0.131 0.000 2.438 39 K HA 0.192 4.512 4.320 -0.000 0.000 0.205 39 K C -0.603 176.142 176.600 0.241 0.000 1.033 39 K CA -0.056 56.337 56.287 0.176 0.000 1.089 39 K CB 1.481 34.052 32.500 0.118 0.000 0.857 39 K HN 0.299 nan 8.250 nan 0.000 0.522 40 V N 2.144 122.173 119.914 0.192 0.000 2.409 40 V HA 0.416 4.535 4.120 -0.000 0.000 0.291 40 V C -0.015 176.154 176.094 0.125 0.000 1.020 40 V CA -0.757 61.637 62.300 0.156 0.000 0.848 40 V CB 1.870 33.764 31.823 0.118 0.000 0.990 40 V HN 0.103 nan 8.190 nan 0.000 0.430 41 R N 3.038 123.571 120.500 0.057 0.000 2.867 41 R HA 0.609 4.949 4.340 -0.000 0.000 0.268 41 R C -0.985 175.275 176.300 -0.066 0.000 1.014 41 R CA -1.080 55.023 56.100 0.005 0.000 0.946 41 R CB 2.863 33.183 30.300 0.032 0.000 1.208 41 R HN 0.530 nan 8.270 nan 0.000 0.477 42 K N 1.630 122.013 120.400 -0.029 0.000 2.156 42 K HA 0.399 4.719 4.320 -0.000 0.000 0.271 42 K C -0.693 175.887 176.600 -0.033 0.000 0.995 42 K CA -0.667 55.608 56.287 -0.020 0.000 0.890 42 K CB 1.037 33.543 32.500 0.010 0.000 1.073 42 K HN 0.073 nan 8.250 nan 0.000 0.454 43 L N 1.654 122.874 121.223 -0.006 0.000 2.256 43 L HA 0.446 4.786 4.340 -0.000 0.000 0.261 43 L C -0.153 176.822 176.870 0.176 0.000 1.022 43 L CA -0.579 54.288 54.840 0.046 0.000 0.828 43 L CB 0.003 42.076 42.059 0.024 0.000 1.374 43 L HN 0.608 nan 8.230 nan 0.000 0.436 44 F N 2.708 122.638 119.950 -0.032 0.000 2.807 44 F HA -0.276 4.251 4.527 -0.001 0.000 0.297 44 F C 0.531 176.316 175.800 -0.025 0.000 1.024 44 F CA 0.010 57.989 58.000 -0.034 0.000 1.008 44 F CB -1.281 37.696 39.000 -0.037 0.000 1.142 44 F HN 0.742 nan 8.300 nan 0.000 0.829 45 N N 1.259 119.909 118.700 -0.083 0.000 2.678 45 N HA -0.147 4.592 4.740 -0.000 0.000 0.268 45 N C 1.038 176.504 175.510 -0.073 0.000 1.010 45 N CA 2.036 55.017 53.050 -0.116 0.000 0.784 45 N CB -1.233 37.127 38.487 -0.212 0.000 0.905 45 N HN 1.572 nan 8.380 nan 0.000 0.552 46 G N -0.736 108.058 108.800 -0.011 0.000 2.321 46 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.287 46 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.287 46 G C 0.924 175.837 174.900 0.021 0.000 1.018 46 G CA 1.108 46.212 45.100 0.007 0.000 0.855 46 G HN 0.630 nan 8.290 nan 0.000 0.507 47 K N -1.330 119.103 120.400 0.054 0.000 2.370 47 K HA 0.362 4.682 4.320 -0.000 0.000 0.194 47 K C 1.045 177.729 176.600 0.140 0.000 1.070 47 K CA 0.834 57.175 56.287 0.089 0.000 0.998 47 K CB 0.992 33.546 32.500 0.089 0.000 0.911 47 K HN 0.706 nan 8.250 nan 0.000 0.533 48 V N -0.700 119.312 119.914 0.162 0.000 2.769 48 V HA 0.535 4.655 4.120 -0.000 0.000 0.312 48 V C -0.857 175.283 176.094 0.078 0.000 1.061 48 V CA -1.096 61.289 62.300 0.143 0.000 0.931 48 V CB 1.682 33.627 31.823 0.203 0.000 1.010 48 V HN -0.059 nan 8.190 nan 0.000 0.433 49 L N 4.126 125.380 121.223 0.053 0.000 2.296 49 L HA 0.904 5.243 4.340 -0.000 0.000 0.286 49 L C 0.264 177.119 176.870 -0.025 0.000 1.023 49 L CA -0.559 54.288 54.840 0.012 0.000 0.812 49 L CB 1.571 43.648 42.059 0.030 0.000 1.223 49 L HN 0.996 nan 8.230 nan 0.000 0.421 50 A N 2.188 124.941 122.820 -0.111 0.000 2.365 50 A HA 0.914 5.234 4.320 -0.000 0.000 0.318 50 A C -0.260 177.321 177.584 -0.006 0.000 1.091 50 A CA -0.466 51.477 52.037 -0.158 0.000 0.763 50 A CB 1.849 20.558 19.000 -0.484 0.000 1.248 50 A HN 0.750 nan 8.150 nan 0.000 0.442 51 G N 0.038 108.948 108.800 0.184 0.000 2.707 51 G HA2 0.596 4.555 3.960 -0.000 0.000 0.299 51 G HA3 0.596 4.555 3.960 -0.000 0.000 0.299 51 G C -1.642 173.503 174.900 0.408 0.000 1.442 51 G CA -0.320 44.952 45.100 0.287 0.000 1.009 51 G HN 0.961 nan 8.290 nan 0.000 0.515 52 F N 2.655 122.754 119.950 0.249 0.000 2.573 52 F HA 0.597 5.124 4.527 -0.000 0.000 0.316 52 F C 0.495 176.315 175.800 0.034 0.000 1.148 52 F CA -0.738 57.319 58.000 0.096 0.000 0.940 52 F CB 2.385 41.355 39.000 -0.051 0.000 1.214 52 F HN 0.592 nan 8.300 nan 0.000 0.448 53 A N 3.972 126.441 122.820 -0.586 0.000 2.308 53 A HA 0.485 4.804 4.320 -0.000 0.000 0.217 53 A C 1.111 178.433 177.584 -0.438 0.000 1.216 53 A CA 0.526 52.348 52.037 -0.358 0.000 0.864 53 A CB -0.771 18.093 19.000 -0.228 0.000 0.902 53 A HN 0.890 nan 8.150 nan 0.000 0.499 54 G N 0.065 108.337 108.800 -0.879 0.000 2.624 54 G HA2 0.380 4.339 3.960 -0.000 0.000 0.217 54 G HA3 0.380 4.339 3.960 -0.000 0.000 0.217 54 G C 0.601 175.477 174.900 -0.040 0.000 1.506 54 G CA 0.473 45.358 45.100 -0.358 0.000 1.072 54 G HN 0.697 nan 8.290 nan 0.000 0.568 55 S N -1.336 114.409 115.700 0.074 0.000 2.645 55 S HA 0.238 4.708 4.470 -0.000 0.000 0.266 55 S C 1.614 176.123 174.600 -0.153 0.000 1.258 55 S CA 0.123 58.276 58.200 -0.078 0.000 0.990 55 S CB 1.436 64.571 63.200 -0.108 0.000 0.967 55 S HN 1.387 nan 8.310 nan 0.000 0.556 56 V N -0.572 119.160 119.914 -0.303 0.000 2.379 56 V HA 0.082 4.202 4.120 -0.000 0.000 0.245 56 V C 2.561 178.261 176.094 -0.657 0.000 1.044 56 V CA 1.688 63.645 62.300 -0.572 0.000 1.036 56 V CB -1.846 29.588 31.823 -0.649 0.000 0.664 56 V HN 1.047 nan 8.190 nan 0.000 0.453 57 A N 0.195 122.785 122.820 -0.383 0.000 2.024 57 A HA -0.212 4.107 4.320 -0.000 0.000 0.220 57 A C 1.902 179.335 177.584 -0.252 0.000 1.164 57 A CA 2.108 53.994 52.037 -0.253 0.000 0.643 57 A CB -0.722 18.191 19.000 -0.144 0.000 0.806 57 A HN 0.656 nan 8.150 nan 0.000 0.451 58 D N -0.549 119.679 120.400 -0.288 0.000 2.201 58 D HA 0.140 4.780 4.640 -0.000 0.000 0.209 58 D C 2.277 178.142 176.300 -0.725 0.000 0.961 58 D CA 1.206 54.973 54.000 -0.389 0.000 0.861 58 D CB -0.378 40.299 40.800 -0.205 0.000 0.997 58 D HN 0.374 nan 8.370 nan 0.000 0.486 59 A N 0.759 123.144 122.820 -0.724 0.000 1.933 59 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 59 A C 1.885 178.887 177.584 -0.970 0.000 1.175 59 A CA 0.971 52.385 52.037 -1.038 0.000 0.628 59 A CB -0.771 17.853 19.000 -0.626 0.000 0.814 59 A HN 0.084 nan 8.150 nan 0.000 0.444 60 F N 0.738 120.367 119.950 -0.535 0.000 2.146 60 F HA -0.077 4.449 4.527 -0.000 0.000 0.298 60 F C 2.736 178.387 175.800 -0.249 0.000 1.096 60 F CA 1.364 59.196 58.000 -0.281 0.000 1.275 60 F CB -1.597 37.325 39.000 -0.131 0.000 1.008 60 F HN 0.148 nan 8.300 nan 0.000 0.480 61 T N 0.872 115.357 114.554 -0.116 0.000 2.746 61 T HA -0.147 4.202 4.350 -0.000 0.000 0.267 61 T C 2.304 176.872 174.700 -0.220 0.000 1.039 61 T CA 1.178 63.187 62.100 -0.152 0.000 1.142 61 T CB -0.527 68.222 68.868 -0.198 0.000 0.866 61 T HN 0.153 nan 8.240 nan 0.000 0.444 62 L N -0.392 120.582 121.223 -0.415 0.000 2.109 62 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 62 L C 2.321 179.188 176.870 -0.006 0.000 1.086 62 L CA 0.898 55.492 54.840 -0.410 0.000 0.760 62 L CB -0.479 41.093 42.059 -0.810 0.000 0.910 62 L HN 0.174 nan 8.230 nan 0.000 0.437 63 F N 0.568 120.471 119.950 -0.078 0.000 2.146 63 F HA -0.130 4.396 4.527 -0.001 0.000 0.298 63 F C 2.557 178.395 175.800 0.063 0.000 1.096 63 F CA 0.785 58.816 58.000 0.051 0.000 1.275 63 F CB -0.896 38.161 39.000 0.096 0.000 1.008 63 F HN 0.122 nan 8.300 nan 0.000 0.480 64 E N 0.311 120.633 120.200 0.205 0.000 2.058 64 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 64 E C 2.160 178.802 176.600 0.070 0.000 0.997 64 E CA 1.435 57.891 56.400 0.093 0.000 0.801 64 E CB -0.204 29.517 29.700 0.034 0.000 0.746 64 E HN 0.341 nan 8.360 nan 0.000 0.450 65 K N 0.033 120.465 120.400 0.052 0.000 2.097 65 K HA -0.150 4.169 4.320 -0.000 0.000 0.206 65 K C 1.928 178.588 176.600 0.100 0.000 1.049 65 K CA 1.133 57.444 56.287 0.040 0.000 0.933 65 K CB -0.198 32.294 32.500 -0.012 0.000 0.717 65 K HN 0.102 nan 8.250 nan 0.000 0.442 66 F N 1.547 121.494 119.950 -0.005 0.000 2.146 66 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 66 F C 2.311 178.087 175.800 -0.040 0.000 1.096 66 F CA 1.326 59.325 58.000 -0.002 0.000 1.275 66 F CB 0.155 39.172 39.000 0.028 0.000 1.008 66 F HN 0.013 nan 8.300 nan 0.000 0.480 67 E N 0.267 120.427 120.200 -0.068 0.000 2.150 67 E HA -0.167 4.182 4.350 -0.000 0.000 0.193 67 E C 2.126 178.619 176.600 -0.177 0.000 0.985 67 E CA 1.007 57.300 56.400 -0.178 0.000 0.814 67 E CB -0.176 29.525 29.700 0.002 0.000 0.752 67 E HN 0.475 nan 8.360 nan 0.000 0.466 68 A N 1.188 123.946 122.820 -0.104 0.000 1.873 68 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 68 A C 1.965 179.459 177.584 -0.150 0.000 1.186 68 A CA 1.381 53.361 52.037 -0.096 0.000 0.616 68 A CB -0.325 18.643 19.000 -0.053 0.000 0.823 68 A HN 0.051 nan 8.150 nan 0.000 0.442 69 K N -0.002 120.314 120.400 -0.139 0.000 2.152 69 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 69 K C 1.884 178.394 176.600 -0.151 0.000 1.048 69 K CA 0.996 57.244 56.287 -0.066 0.000 0.933 69 K CB -0.664 31.865 32.500 0.047 0.000 0.721 69 K HN 0.547 nan 8.250 nan 0.000 0.447 70 L N 0.735 121.691 121.223 -0.444 0.000 2.027 70 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 70 L C 2.216 178.864 176.870 -0.371 0.000 1.074 70 L CA 1.323 55.794 54.840 -0.615 0.000 0.745 70 L CB -0.355 40.968 42.059 -1.228 0.000 0.898 70 L HN 0.188 nan 8.230 nan 0.000 0.433 71 E N -0.389 119.683 120.200 -0.214 0.000 2.150 71 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 71 E C 2.057 178.600 176.600 -0.095 0.000 0.985 71 E CA 0.899 57.287 56.400 -0.019 0.000 0.814 71 E CB 0.075 29.787 29.700 0.019 0.000 0.752 71 E HN 0.380 nan 8.360 nan 0.000 0.466 72 E N -0.313 119.757 120.200 -0.217 0.000 2.158 72 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 72 E C 0.242 176.562 176.600 -0.466 0.000 0.982 72 E CA 0.633 56.803 56.400 -0.383 0.000 0.823 72 E CB 0.277 29.631 29.700 -0.576 0.000 0.766 72 E HN 0.380 nan 8.360 nan 0.000 0.468 73 Y N 0.766 121.014 120.300 -0.086 0.000 2.751 73 Y HA 0.286 4.835 4.550 -0.000 0.000 0.289 73 Y C -0.285 175.578 175.900 -0.061 0.000 1.110 73 Y CA -0.725 57.333 58.100 -0.069 0.000 1.251 73 Y CB 0.139 38.551 38.460 -0.080 0.000 1.178 73 Y HN -0.097 nan 8.280 nan 0.000 0.540 74 N N 1.371 120.106 118.700 0.058 0.000 2.669 74 N HA -0.226 4.514 4.740 -0.000 0.000 0.266 74 N C 1.227 176.808 175.510 0.117 0.000 1.024 74 N CA 1.345 54.457 53.050 0.103 0.000 0.766 74 N CB -1.001 37.535 38.487 0.082 0.000 0.898 74 N HN 0.932 nan 8.380 nan 0.000 0.548 75 G N -0.292 108.552 108.800 0.072 0.000 2.184 75 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.264 75 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.264 75 G C 0.125 175.023 174.900 -0.004 0.000 0.975 75 G CA 0.349 45.504 45.100 0.090 0.000 0.642 75 G HN 0.621 nan 8.290 nan 0.000 0.536 76 N N 0.867 119.559 118.700 -0.013 0.000 2.421 76 N HA 0.282 5.022 4.740 -0.000 0.000 0.260 76 N C 1.572 177.057 175.510 -0.042 0.000 1.173 76 N CA 0.017 53.062 53.050 -0.009 0.000 0.960 76 N CB 0.645 39.132 38.487 0.000 0.000 1.273 76 N HN 0.246 nan 8.380 nan 0.000 0.497 77 L N 5.005 126.226 121.223 -0.003 0.000 2.012 77 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 77 L C 2.033 178.953 176.870 0.084 0.000 1.073 77 L CA 1.836 56.713 54.840 0.062 0.000 0.748 77 L CB -0.170 41.956 42.059 0.112 0.000 0.891 77 L HN 0.489 nan 8.230 nan 0.000 0.431 78 K N -1.424 118.997 120.400 0.036 0.000 2.097 78 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 78 K C 2.319 178.907 176.600 -0.020 0.000 1.049 78 K CA 0.942 57.241 56.287 0.020 0.000 0.933 78 K CB -0.131 32.368 32.500 -0.001 0.000 0.717 78 K HN 0.101 nan 8.250 nan 0.000 0.442 79 R N 0.655 121.101 120.500 -0.089 0.000 2.062 79 R HA 0.025 4.364 4.340 -0.000 0.000 0.229 79 R C 2.082 178.226 176.300 -0.260 0.000 1.128 79 R CA 1.544 57.502 56.100 -0.237 0.000 0.960 79 R CB -0.650 29.424 30.300 -0.377 0.000 0.855 79 R HN 0.200 nan 8.270 nan 0.000 0.432 80 A N 0.504 123.240 122.820 -0.140 0.000 1.933 80 A HA -0.070 4.249 4.320 -0.000 0.000 0.218 80 A C 2.305 180.000 177.584 0.186 0.000 1.175 80 A CA 1.822 53.850 52.037 -0.015 0.000 0.628 80 A CB -0.597 18.282 19.000 -0.201 0.000 0.814 80 A HN 0.387 nan 8.150 nan 0.000 0.444 81 A N -0.772 122.210 122.820 0.269 0.000 1.930 81 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 81 A C 2.194 179.874 177.584 0.159 0.000 1.175 81 A CA 1.720 53.937 52.037 0.300 0.000 0.627 81 A CB -0.698 18.424 19.000 0.203 0.000 0.815 81 A HN 0.360 nan 8.150 nan 0.000 0.443 82 V N 0.057 120.012 119.914 0.069 0.000 2.488 82 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 82 V C 2.449 178.571 176.094 0.047 0.000 1.046 82 V CA 1.819 64.138 62.300 0.032 0.000 1.053 82 V CB -0.505 31.305 31.823 -0.022 0.000 0.679 82 V HN 0.503 nan 8.190 nan 0.000 0.458 83 E N -0.208 120.014 120.200 0.037 0.000 2.107 83 E HA -0.152 4.197 4.350 -0.000 0.000 0.191 83 E C 2.092 178.777 176.600 0.141 0.000 0.982 83 E CA 0.759 57.203 56.400 0.074 0.000 0.809 83 E CB -0.348 29.403 29.700 0.086 0.000 0.756 83 E HN 0.417 nan 8.360 nan 0.000 0.459 84 L N 1.395 122.734 121.223 0.193 0.000 1.990 84 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 84 L C 2.278 179.314 176.870 0.277 0.000 1.072 84 L CA 2.323 57.309 54.840 0.243 0.000 0.755 84 L CB -0.920 41.334 42.059 0.325 0.000 0.889 84 L HN 0.066 nan 8.230 nan 0.000 0.432 85 A N -0.977 121.989 122.820 0.242 0.000 1.908 85 A HA -0.263 4.056 4.320 -0.000 0.000 0.218 85 A C 2.375 180.043 177.584 0.140 0.000 1.181 85 A CA 2.088 54.242 52.037 0.194 0.000 0.627 85 A CB -0.584 18.468 19.000 0.086 0.000 0.818 85 A HN 0.517 nan 8.150 nan 0.000 0.445 86 K N -0.838 119.627 120.400 0.109 0.000 2.032 86 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 86 K C 2.195 178.859 176.600 0.108 0.000 1.048 86 K CA 1.756 58.091 56.287 0.080 0.000 0.927 86 K CB -0.152 32.385 32.500 0.062 0.000 0.712 86 K HN 0.700 nan 8.250 nan 0.000 0.441 87 E N -0.098 120.185 120.200 0.139 0.000 2.028 87 E HA -0.216 4.133 4.350 -0.000 0.000 0.191 87 E C 1.815 178.534 176.600 0.198 0.000 0.988 87 E CA 0.999 57.481 56.400 0.138 0.000 0.799 87 E CB -0.138 29.636 29.700 0.123 0.000 0.755 87 E HN 0.343 nan 8.360 nan 0.000 0.447 88 W N 2.511 123.823 121.300 0.019 0.000 2.321 88 W HA -0.237 4.423 4.660 -0.001 0.000 0.306 88 W C 2.254 178.778 176.519 0.009 0.000 1.217 88 W CA 2.320 59.670 57.345 0.010 0.000 1.257 88 W CB -0.525 28.941 29.460 0.009 0.000 1.145 88 W HN 0.124 nan 8.180 nan 0.000 0.509 89 R N 0.623 121.218 120.500 0.159 0.000 2.236 89 R HA -0.018 4.322 4.340 -0.000 0.000 0.208 89 R C 1.942 178.273 176.300 0.051 0.000 1.036 89 R CA 1.905 58.016 56.100 0.018 0.000 1.001 89 R CB -1.201 29.067 30.300 -0.053 0.000 0.896 89 R HN 0.066 nan 8.270 nan 0.000 0.464 90 S N -1.108 114.641 115.700 0.082 0.000 2.556 90 S HA 0.042 4.512 4.470 -0.000 0.000 0.216 90 S C 0.230 174.874 174.600 0.073 0.000 0.970 90 S CA -0.483 57.755 58.200 0.063 0.000 0.912 90 S CB -0.127 63.104 63.200 0.052 0.000 0.790 90 S HN 0.308 nan 8.310 nan 0.000 0.504 91 D N 2.157 122.623 120.400 0.110 0.000 2.348 91 D HA 0.140 4.780 4.640 -0.000 0.000 0.253 91 D C 0.826 177.177 176.300 0.085 0.000 1.161 91 D CA 0.017 54.076 54.000 0.098 0.000 0.876 91 D CB 1.229 42.104 40.800 0.124 0.000 1.160 91 D HN 0.239 nan 8.370 nan 0.000 0.459 92 K N 2.362 122.796 120.400 0.056 0.000 2.103 92 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 92 K C 1.552 178.184 176.600 0.054 0.000 1.048 92 K CA 1.088 57.402 56.287 0.046 0.000 0.930 92 K CB 0.332 32.850 32.500 0.032 0.000 0.716 92 K HN 0.290 nan 8.250 nan 0.000 0.444 93 V N 0.504 120.453 119.914 0.058 0.000 2.490 93 V HA -0.090 4.030 4.120 -0.000 0.000 0.238 93 V C 1.955 178.107 176.094 0.097 0.000 1.056 93 V CA 0.902 63.236 62.300 0.058 0.000 1.075 93 V CB -0.162 31.680 31.823 0.032 0.000 0.746 93 V HN 0.243 nan 8.190 nan 0.000 0.479 94 L N 0.446 121.741 121.223 0.120 0.000 2.362 94 L HA -0.080 4.260 4.340 -0.000 0.000 0.219 94 L C 2.559 179.702 176.870 0.454 0.000 1.134 94 L CA 1.137 56.108 54.840 0.218 0.000 0.807 94 L CB -0.635 41.464 42.059 0.066 0.000 0.927 94 L HN 0.317 nan 8.230 nan 0.000 0.447 95 R N 1.319 121.992 120.500 0.290 0.000 2.152 95 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 95 R C 1.722 178.058 176.300 0.060 0.000 1.117 95 R CA 1.136 57.322 56.100 0.144 0.000 0.981 95 R CB 0.083 30.431 30.300 0.079 0.000 0.870 95 R HN 0.338 nan 8.270 nan 0.000 0.451 96 K N 0.434 120.896 120.400 0.103 0.000 2.444 96 K HA 0.109 4.428 4.320 -0.000 0.000 0.193 96 K C 0.181 176.832 176.600 0.086 0.000 1.024 96 K CA -0.043 56.282 56.287 0.064 0.000 1.077 96 K CB 0.213 32.747 32.500 0.056 0.000 0.833 96 K HN 0.184 nan 8.250 nan 0.000 0.517 97 L N 1.793 123.122 121.223 0.177 0.000 2.455 97 L HA -0.013 4.327 4.340 -0.000 0.000 0.272 97 L C 1.419 178.363 176.870 0.123 0.000 1.174 97 L CA 0.101 55.069 54.840 0.214 0.000 0.869 97 L CB 0.479 42.799 42.059 0.435 0.000 1.130 97 L HN 0.147 nan 8.230 nan 0.000 0.474 98 E N 2.225 122.468 120.200 0.071 0.000 2.107 98 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 98 E C 0.700 177.309 176.600 0.016 0.000 0.982 98 E CA 0.582 56.989 56.400 0.013 0.000 0.809 98 E CB 0.161 29.848 29.700 -0.022 0.000 0.756 98 E HN 0.774 nan 8.360 nan 0.000 0.459 99 A N 1.113 123.956 122.820 0.038 0.000 2.407 99 A HA 0.341 4.660 4.320 -0.000 0.000 0.248 99 A C 0.043 177.711 177.584 0.140 0.000 1.082 99 A CA 0.092 52.067 52.037 -0.103 0.000 0.785 99 A CB 0.326 19.012 19.000 -0.523 0.000 1.020 99 A HN 0.055 nan 8.150 nan 0.000 0.489 100 M N 1.330 120.960 119.600 0.050 0.000 2.762 100 M HA 0.495 4.975 4.480 -0.000 0.000 0.306 100 M C -0.635 175.886 176.300 0.368 0.000 1.223 100 M CA -0.500 54.945 55.300 0.242 0.000 0.896 100 M CB 1.705 34.342 32.600 0.062 0.000 1.684 100 M HN 0.594 nan 8.290 nan 0.000 0.491 101 L N 2.028 123.521 121.223 0.451 0.000 2.329 101 L HA 0.642 4.982 4.340 -0.000 0.000 0.279 101 L C -1.513 175.458 176.870 0.169 0.000 1.014 101 L CA -0.682 54.395 54.840 0.395 0.000 0.814 101 L CB 1.537 43.823 42.059 0.378 0.000 1.257 101 L HN 0.669 nan 8.230 nan 0.000 0.424 102 I N 4.938 125.578 120.570 0.117 0.000 2.465 102 I HA 0.421 4.590 4.170 -0.000 0.000 0.291 102 I C -0.486 175.612 176.117 -0.031 0.000 1.014 102 I CA -0.835 60.479 61.300 0.024 0.000 1.093 102 I CB 2.109 40.119 38.000 0.017 0.000 1.267 102 I HN 0.308 nan 8.210 nan 0.000 0.431 103 V N 4.804 124.662 119.914 -0.094 0.000 2.656 103 V HA 0.799 4.918 4.120 -0.000 0.000 0.307 103 V C -0.523 175.566 176.094 -0.008 0.000 1.051 103 V CA -0.688 61.547 62.300 -0.109 0.000 0.893 103 V CB 1.793 33.400 31.823 -0.361 0.000 0.999 103 V HN 0.839 nan 8.190 nan 0.000 0.426 104 M N 2.888 122.509 119.600 0.035 0.000 2.371 104 M HA 0.723 5.203 4.480 -0.000 0.000 0.287 104 M C -1.388 174.959 176.300 0.077 0.000 1.149 104 M CA -0.539 54.791 55.300 0.050 0.000 0.929 104 M CB 2.290 34.904 32.600 0.023 0.000 1.683 104 M HN 0.830 nan 8.290 nan 0.000 0.470 105 N N 1.295 120.046 118.700 0.084 0.000 2.725 105 N HA 0.268 5.008 4.740 -0.000 0.000 0.312 105 N C 0.329 175.878 175.510 0.066 0.000 1.295 105 N CA -0.582 52.522 53.050 0.090 0.000 0.914 105 N CB 0.324 38.878 38.487 0.112 0.000 1.177 105 N HN 0.919 nan 8.380 nan 0.000 0.601 106 Q N -1.061 118.777 119.800 0.063 0.000 2.181 106 Q HA -0.178 4.162 4.340 -0.000 0.000 0.205 106 Q C -0.088 175.936 176.000 0.040 0.000 0.980 106 Q CA 1.833 57.664 55.803 0.047 0.000 0.862 106 Q CB -0.079 28.684 28.738 0.043 0.000 0.905 106 Q HN 0.573 nan 8.270 nan 0.000 0.429 107 D N -0.716 119.709 120.400 0.042 0.000 2.338 107 D HA 0.048 4.688 4.640 -0.000 0.000 0.208 107 D C 0.420 176.739 176.300 0.030 0.000 0.997 107 D CA 0.613 54.633 54.000 0.034 0.000 0.880 107 D CB 0.819 41.639 40.800 0.033 0.000 0.980 107 D HN 0.103 nan 8.370 nan 0.000 0.509 108 T N -0.380 114.195 114.554 0.036 0.000 2.821 108 T HA 0.488 4.838 4.350 -0.000 0.000 0.306 108 T C -2.050 172.667 174.700 0.027 0.000 1.313 108 T CA -0.654 61.463 62.100 0.028 0.000 1.012 108 T CB 1.268 70.152 68.868 0.027 0.000 1.298 108 T HN -0.145 nan 8.240 nan 0.000 0.502 109 L N 3.397 124.627 121.223 0.011 0.000 2.365 109 L HA 0.787 5.127 4.340 -0.000 0.000 0.273 109 L C -1.784 175.081 176.870 -0.009 0.000 1.000 109 L CA -0.941 53.896 54.840 -0.005 0.000 0.819 109 L CB 1.543 43.584 42.059 -0.028 0.000 1.284 109 L HN 0.546 nan 8.230 nan 0.000 0.418 110 L N 4.553 125.769 121.223 -0.012 0.000 2.464 110 L HA 0.479 4.818 4.340 -0.000 0.000 0.266 110 L C -0.905 175.952 176.870 -0.022 0.000 0.965 110 L CA -0.248 54.584 54.840 -0.012 0.000 0.833 110 L CB 1.998 44.061 42.059 0.007 0.000 1.296 110 L HN 0.407 nan 8.230 nan 0.000 0.405 111 L N 4.564 125.776 121.223 -0.018 0.000 2.275 111 L HA 0.765 5.105 4.340 -0.000 0.000 0.288 111 L C -0.897 175.976 176.870 0.004 0.000 1.046 111 L CA -0.134 54.702 54.840 -0.007 0.000 0.805 111 L CB 1.481 43.528 42.059 -0.020 0.000 1.193 111 L HN 0.344 nan 8.230 nan 0.000 0.426 112 V N 4.095 124.036 119.914 0.045 0.000 2.555 112 V HA 0.761 4.881 4.120 -0.000 0.000 0.302 112 V C -0.038 176.062 176.094 0.010 0.000 1.038 112 V CA -0.330 62.012 62.300 0.069 0.000 0.887 112 V CB 1.668 33.598 31.823 0.179 0.000 0.991 112 V HN 0.917 nan 8.190 nan 0.000 0.434 113 S N 2.338 117.888 115.700 -0.250 0.000 2.600 113 S HA 0.640 5.110 4.470 -0.000 0.000 0.300 113 S C 0.936 174.801 174.600 -1.224 0.000 1.087 113 S CA 0.048 57.894 58.200 -0.589 0.000 0.965 113 S CB 1.877 64.878 63.200 -0.332 0.000 1.089 113 S HN 1.037 nan 8.310 nan 0.000 0.496 114 G N 0.258 108.049 108.800 -1.681 0.000 2.744 114 G HA2 0.046 4.006 3.960 -0.000 0.000 0.211 114 G HA3 0.046 4.006 3.960 -0.000 0.000 0.211 114 G C 0.972 175.441 174.900 -0.719 0.000 1.143 114 G CA 0.798 44.806 45.100 -1.820 0.000 0.788 114 G HN 1.015 nan 8.290 nan 0.000 0.534 115 T N -2.817 111.457 114.554 -0.466 0.000 3.169 115 T HA 0.391 4.741 4.350 -0.000 0.000 0.250 115 T C 1.724 176.300 174.700 -0.206 0.000 1.111 115 T CA 0.761 62.710 62.100 -0.252 0.000 1.010 115 T CB 0.221 68.984 68.868 -0.174 0.000 0.984 115 T HN 1.090 nan 8.240 nan 0.000 0.537 116 G N 1.310 109.954 108.800 -0.260 0.000 2.141 116 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.242 116 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.242 116 G C -0.241 174.593 174.900 -0.110 0.000 0.982 116 G CA -0.401 44.611 45.100 -0.146 0.000 0.662 116 G HN 0.549 nan 8.290 nan 0.000 0.527 117 E N -0.095 120.023 120.200 -0.137 0.000 2.373 117 E HA 0.433 4.783 4.350 -0.000 0.000 0.267 117 E C 0.081 176.645 176.600 -0.061 0.000 1.032 117 E CA -0.021 56.324 56.400 -0.092 0.000 0.889 117 E CB 2.003 31.643 29.700 -0.100 0.000 0.984 117 E HN 0.284 nan 8.360 nan 0.000 0.425 118 V N 4.998 124.891 119.914 -0.034 0.000 2.447 118 V HA 0.376 4.495 4.120 -0.000 0.000 0.292 118 V C -0.157 175.926 176.094 -0.018 0.000 1.021 118 V CA -0.527 61.764 62.300 -0.014 0.000 0.850 118 V CB 1.047 32.872 31.823 0.003 0.000 1.005 118 V HN 0.484 nan 8.190 nan 0.000 0.426 119 I N 3.629 124.187 120.570 -0.020 0.000 2.418 119 I HA 0.417 4.587 4.170 -0.000 0.000 0.287 119 I C -0.012 176.093 176.117 -0.020 0.000 1.008 119 I CA -0.307 60.979 61.300 -0.022 0.000 1.104 119 I CB 2.080 40.062 38.000 -0.030 0.000 1.264 119 I HN 0.627 nan 8.210 nan 0.000 0.438 120 E N 8.452 128.642 120.200 -0.016 0.000 2.200 120 E HA 0.373 4.722 4.350 -0.000 0.000 0.283 120 E C -2.235 174.352 176.600 -0.021 0.000 1.015 120 E CA -1.783 54.608 56.400 -0.016 0.000 0.819 120 E CB 0.999 30.694 29.700 -0.008 0.000 1.081 120 E HN 0.263 nan 8.360 nan 0.000 0.397 121 P HA 0.083 nan 4.420 nan 0.000 0.274 121 P C -0.465 176.822 177.300 -0.021 0.000 1.237 121 P CA -0.215 62.866 63.100 -0.031 0.000 0.793 121 P CB 0.938 32.609 31.700 -0.048 0.000 0.977 122 D N 0.137 120.526 120.400 -0.018 0.000 2.289 122 D HA -0.086 4.554 4.640 -0.000 0.000 0.207 122 D C 0.813 177.108 176.300 -0.008 0.000 0.966 122 D CA 1.219 55.212 54.000 -0.011 0.000 0.868 122 D CB 0.002 40.796 40.800 -0.009 0.000 0.943 122 D HN 0.550 nan 8.370 nan 0.000 0.514 123 D N -1.377 119.016 120.400 -0.012 0.000 2.571 123 D HA 0.174 4.814 4.640 -0.000 0.000 0.239 123 D C 1.301 177.597 176.300 -0.007 0.000 1.267 123 D CA 0.010 54.006 54.000 -0.006 0.000 0.823 123 D CB 0.103 40.897 40.800 -0.009 0.000 1.056 123 D HN 0.110 nan 8.370 nan 0.000 0.494 124 G N 0.704 109.496 108.800 -0.013 0.000 2.168 124 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.263 124 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.263 124 G C 0.091 174.949 174.900 -0.071 0.000 0.977 124 G CA 0.502 45.592 45.100 -0.018 0.000 0.659 124 G HN 0.485 nan 8.290 nan 0.000 0.533 125 I N 0.249 120.754 120.570 -0.109 0.000 2.498 125 I HA 0.608 4.778 4.170 -0.000 0.000 0.290 125 I C 0.012 175.987 176.117 -0.236 0.000 1.032 125 I CA -0.923 60.236 61.300 -0.235 0.000 1.073 125 I CB 1.882 39.771 38.000 -0.185 0.000 1.251 125 I HN -0.059 nan 8.210 nan 0.000 0.426 126 L N 5.321 126.342 121.223 -0.337 0.000 2.388 126 L HA 0.925 5.264 4.340 -0.000 0.000 0.264 126 L C -0.561 176.135 176.870 -0.291 0.000 0.998 126 L CA -0.616 54.083 54.840 -0.235 0.000 0.817 126 L CB 2.244 44.214 42.059 -0.149 0.000 1.338 126 L HN 0.695 nan 8.230 nan 0.000 0.414 127 A N 2.895 125.638 122.820 -0.129 0.000 2.549 127 A HA 0.910 5.230 4.320 -0.000 0.000 0.297 127 A C -1.149 176.433 177.584 -0.003 0.000 1.061 127 A CA -0.458 51.564 52.037 -0.025 0.000 0.690 127 A CB 1.870 20.944 19.000 0.123 0.000 1.287 127 A HN 0.706 nan 8.150 nan 0.000 0.402 128 I N -1.466 119.115 120.570 0.018 0.000 3.174 128 I HA 0.983 5.153 4.170 -0.000 0.000 0.313 128 I C 0.344 176.465 176.117 0.006 0.000 1.155 128 I CA -0.433 60.865 61.300 -0.003 0.000 0.977 128 I CB 2.087 40.078 38.000 -0.015 0.000 1.248 128 I HN 2.068 nan 8.210 nan 0.000 0.453 129 G N 1.662 110.450 108.800 -0.020 0.000 2.610 129 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.304 129 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.304 129 G C 0.125 175.034 174.900 0.016 0.000 1.309 129 G CA -0.072 45.021 45.100 -0.011 0.000 0.906 129 G HN 0.825 nan 8.290 nan 0.000 0.521 130 S N -0.309 115.420 115.700 0.048 0.000 2.365 130 S HA -0.055 4.414 4.470 -0.000 0.000 0.225 130 S C 2.285 176.970 174.600 0.142 0.000 1.039 130 S CA 2.638 60.894 58.200 0.092 0.000 1.033 130 S CB -0.435 62.845 63.200 0.132 0.000 0.887 130 S HN 1.846 nan 8.310 nan 0.000 0.447 131 G N -0.249 108.647 108.800 0.160 0.000 3.233 131 G HA2 0.382 4.342 3.960 -0.000 0.000 0.234 131 G HA3 0.382 4.342 3.960 -0.000 0.000 0.234 131 G C 1.126 176.100 174.900 0.124 0.000 1.137 131 G CA 0.431 45.674 45.100 0.238 0.000 0.763 131 G HN 0.510 nan 8.290 nan 0.000 0.549 132 G N 1.868 110.694 108.800 0.042 0.000 2.513 132 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.219 132 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.219 132 G C 1.668 176.557 174.900 -0.019 0.000 1.160 132 G CA 1.112 46.231 45.100 0.032 0.000 0.767 132 G HN 0.408 nan 8.290 nan 0.000 0.571 133 N N 0.076 118.667 118.700 -0.183 0.000 2.188 133 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 133 N C 1.927 177.321 175.510 -0.193 0.000 1.018 133 N CA 1.094 53.995 53.050 -0.248 0.000 0.858 133 N CB -0.478 37.742 38.487 -0.445 0.000 0.989 133 N HN 0.587 nan 8.380 nan 0.000 0.426 134 Y N 1.128 121.463 120.300 0.058 0.000 2.200 134 Y HA -0.010 4.539 4.550 -0.000 0.000 0.290 134 Y C 2.544 178.473 175.900 0.049 0.000 1.137 134 Y CA 0.784 58.911 58.100 0.044 0.000 1.163 134 Y CB -0.309 38.169 38.460 0.031 0.000 0.988 134 Y HN 0.023 nan 8.280 nan 0.000 0.518 135 A N 0.127 123.069 122.820 0.203 0.000 1.933 135 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 135 A C 2.123 179.865 177.584 0.263 0.000 1.175 135 A CA 1.515 53.647 52.037 0.158 0.000 0.628 135 A CB -0.930 18.185 19.000 0.192 0.000 0.814 135 A HN 0.450 nan 8.150 nan 0.000 0.444 136 L N -0.408 120.960 121.223 0.242 0.000 2.083 136 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 136 L C 2.605 179.577 176.870 0.170 0.000 1.083 136 L CA 2.091 57.063 54.840 0.220 0.000 0.752 136 L CB -0.619 41.492 42.059 0.085 0.000 0.899 136 L HN 0.330 nan 8.230 nan 0.000 0.433 137 A N -0.786 122.109 122.820 0.126 0.000 1.897 137 A HA 0.048 4.368 4.320 -0.000 0.000 0.215 137 A C 2.425 180.072 177.584 0.105 0.000 1.181 137 A CA 1.380 53.481 52.037 0.106 0.000 0.620 137 A CB -1.020 18.045 19.000 0.108 0.000 0.821 137 A HN 0.523 nan 8.150 nan 0.000 0.443 138 A N -0.287 122.590 122.820 0.095 0.000 1.858 138 A HA 0.123 4.442 4.320 -0.000 0.000 0.216 138 A C 2.423 180.024 177.584 0.029 0.000 1.190 138 A CA 1.960 54.021 52.037 0.040 0.000 0.617 138 A CB -1.448 17.545 19.000 -0.011 0.000 0.827 138 A HN 0.716 nan 8.150 nan 0.000 0.443 139 G N -1.019 107.816 108.800 0.059 0.000 2.408 139 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.217 139 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.217 139 G C 1.755 176.765 174.900 0.183 0.000 1.150 139 G CA 0.765 45.949 45.100 0.141 0.000 0.776 139 G HN 0.491 nan 8.290 nan 0.000 0.542 140 R N 0.321 120.924 120.500 0.171 0.000 2.092 140 R HA 0.014 4.354 4.340 -0.000 0.000 0.231 140 R C 2.974 179.319 176.300 0.075 0.000 1.119 140 R CA 1.131 57.290 56.100 0.098 0.000 0.970 140 R CB -0.309 30.040 30.300 0.082 0.000 0.864 140 R HN 0.370 nan 8.270 nan 0.000 0.440 141 A N 1.024 123.904 122.820 0.100 0.000 1.929 141 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 141 A C 2.174 179.835 177.584 0.129 0.000 1.176 141 A CA 0.842 52.971 52.037 0.152 0.000 0.628 141 A CB -0.375 18.699 19.000 0.123 0.000 0.816 141 A HN 0.157 nan 8.150 nan 0.000 0.444 142 L N -0.839 120.419 121.223 0.060 0.000 2.093 142 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 142 L C 2.631 179.491 176.870 -0.016 0.000 1.085 142 L CA 1.763 56.617 54.840 0.023 0.000 0.755 142 L CB -0.341 41.708 42.059 -0.017 0.000 0.904 142 L HN 0.423 nan 8.230 nan 0.000 0.435 143 K N 0.340 120.709 120.400 -0.051 0.000 2.116 143 K HA -0.166 4.154 4.320 -0.000 0.000 0.203 143 K C 2.229 178.771 176.600 -0.095 0.000 1.052 143 K CA 0.911 57.107 56.287 -0.152 0.000 0.952 143 K CB 0.201 32.610 32.500 -0.152 0.000 0.729 143 K HN 0.090 nan 8.250 nan 0.000 0.446 144 K N -0.435 119.903 120.400 -0.103 0.000 2.044 144 K HA -0.112 4.207 4.320 -0.000 0.000 0.204 144 K C 1.531 177.977 176.600 -0.257 0.000 1.049 144 K CA 1.173 57.328 56.287 -0.219 0.000 0.945 144 K CB 0.072 32.355 32.500 -0.363 0.000 0.724 144 K HN 0.268 nan 8.250 nan 0.000 0.440 145 H N -1.707 117.370 119.070 0.012 0.000 2.648 145 H HA 0.249 4.805 4.556 -0.000 0.000 0.265 145 H C 0.143 175.480 175.328 0.014 0.000 0.961 145 H CA 0.792 56.848 56.048 0.014 0.000 1.185 145 H CB 1.283 31.051 29.762 0.010 0.000 1.449 145 H HN 0.254 nan 8.280 nan 0.000 0.523 146 A N 0.209 123.089 122.820 0.099 0.000 2.573 146 A HA 0.378 4.698 4.320 -0.000 0.000 0.269 146 A C 1.931 179.547 177.584 0.053 0.000 0.901 146 A CA 0.315 52.393 52.037 0.069 0.000 1.066 146 A CB -0.217 18.818 19.000 0.058 0.000 1.221 146 A HN 0.286 nan 8.150 nan 0.000 0.483 147 G N -0.037 108.794 108.800 0.052 0.000 2.422 147 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.218 147 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.218 147 G C 1.002 176.041 174.900 0.231 0.000 1.140 147 G CA 0.845 46.011 45.100 0.110 0.000 0.775 147 G HN 0.420 nan 8.290 nan 0.000 0.545 148 E N 0.753 121.032 120.200 0.131 0.000 2.478 148 E HA -0.036 4.314 4.350 -0.000 0.000 0.198 148 E C 1.981 178.631 176.600 0.083 0.000 1.046 148 E CA 0.975 57.433 56.400 0.097 0.000 0.870 148 E CB 0.142 29.878 29.700 0.060 0.000 0.818 148 E HN 0.598 nan 8.360 nan 0.000 0.527 149 S N -1.283 114.470 115.700 0.090 0.000 2.819 149 S HA 0.335 4.805 4.470 -0.000 0.000 0.249 149 S C 0.526 175.170 174.600 0.075 0.000 1.030 149 S CA -0.446 57.794 58.200 0.067 0.000 1.052 149 S CB 0.302 63.531 63.200 0.049 0.000 1.017 149 S HN -0.072 nan 8.310 nan 0.000 0.576 150 M N 2.150 121.817 119.600 0.113 0.000 2.464 150 M HA 0.506 4.986 4.480 -0.000 0.000 0.308 150 M C -0.197 176.218 176.300 0.191 0.000 1.127 150 M CA -0.447 54.917 55.300 0.108 0.000 0.913 150 M CB 2.482 35.117 32.600 0.060 0.000 1.689 150 M HN 0.275 nan 8.290 nan 0.000 0.445 151 S N 1.342 117.132 115.700 0.150 0.000 2.707 151 S HA 0.615 5.085 4.470 -0.000 0.000 0.276 151 S C 0.982 175.714 174.600 0.220 0.000 1.179 151 S CA 0.071 58.385 58.200 0.190 0.000 0.992 151 S CB 1.535 64.798 63.200 0.104 0.000 1.030 151 S HN 0.768 nan 8.310 nan 0.000 0.554 152 A N 1.687 124.647 122.820 0.233 0.000 1.877 152 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 152 A C 2.464 180.141 177.584 0.156 0.000 1.186 152 A CA 2.189 54.354 52.037 0.214 0.000 0.620 152 A CB -1.681 17.434 19.000 0.191 0.000 0.822 152 A HN 1.331 nan 8.150 nan 0.000 0.443 153 S N 0.025 115.796 115.700 0.118 0.000 2.387 153 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 153 S C 1.593 176.233 174.600 0.066 0.000 1.026 153 S CA 1.180 59.436 58.200 0.093 0.000 0.972 153 S CB -0.547 62.697 63.200 0.073 0.000 0.814 153 S HN 0.667 nan 8.310 nan 0.000 0.477 154 E N 1.001 121.237 120.200 0.060 0.000 2.209 154 E HA -0.046 4.303 4.350 -0.000 0.000 0.196 154 E C 1.862 178.464 176.600 0.003 0.000 0.993 154 E CA 1.196 57.616 56.400 0.032 0.000 0.819 154 E CB -0.328 29.396 29.700 0.041 0.000 0.745 154 E HN 0.603 nan 8.360 nan 0.000 0.477 155 I N 0.626 121.206 120.570 0.016 0.000 2.400 155 I HA -0.127 4.042 4.170 -0.000 0.000 0.248 155 I C 2.505 178.533 176.117 -0.149 0.000 1.109 155 I CA 0.461 61.736 61.300 -0.041 0.000 1.425 155 I CB -0.136 37.872 38.000 0.013 0.000 1.094 155 I HN 0.030 nan 8.210 nan 0.000 0.425 156 A N 1.180 124.004 122.820 0.008 0.000 1.883 156 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 156 A C 2.330 179.810 177.584 -0.174 0.000 1.186 156 A CA 2.263 54.292 52.037 -0.013 0.000 0.624 156 A CB -0.653 18.488 19.000 0.234 0.000 0.822 156 A HN 0.367 nan 8.150 nan 0.000 0.444 157 R N -0.241 120.215 120.500 -0.073 0.000 2.070 157 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 157 R C 2.266 178.497 176.300 -0.116 0.000 1.138 157 R CA 1.915 57.976 56.100 -0.065 0.000 0.936 157 R CB -0.701 29.587 30.300 -0.020 0.000 0.839 157 R HN 0.357 nan 8.270 nan 0.000 0.429 158 A N 0.563 123.310 122.820 -0.122 0.000 1.948 158 A HA -0.149 4.170 4.320 -0.000 0.000 0.220 158 A C 2.416 179.885 177.584 -0.192 0.000 1.177 158 A CA 1.967 53.929 52.037 -0.125 0.000 0.636 158 A CB -1.072 17.870 19.000 -0.097 0.000 0.815 158 A HN 0.609 nan 8.150 nan 0.000 0.449 159 A N -0.912 121.689 122.820 -0.365 0.000 1.930 159 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 159 A C 2.051 179.459 177.584 -0.293 0.000 1.175 159 A CA 1.405 53.166 52.037 -0.461 0.000 0.627 159 A CB -0.401 17.918 19.000 -1.137 0.000 0.815 159 A HN 0.401 nan 8.150 nan 0.000 0.443 160 L N 0.072 121.136 121.223 -0.265 0.000 2.141 160 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 160 L C 2.286 179.122 176.870 -0.057 0.000 1.094 160 L CA 1.847 56.626 54.840 -0.100 0.000 0.763 160 L CB -1.255 40.773 42.059 -0.051 0.000 0.908 160 L HN 0.543 nan 8.230 nan 0.000 0.437 161 E N -1.071 119.086 120.200 -0.072 0.000 2.077 161 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 161 E C 1.929 178.505 176.600 -0.040 0.000 0.989 161 E CA 1.750 58.124 56.400 -0.044 0.000 0.800 161 E CB 0.004 29.678 29.700 -0.044 0.000 0.746 161 E HN 0.447 nan 8.360 nan 0.000 0.452 162 T N 0.992 115.515 114.554 -0.051 0.000 2.746 162 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 162 T C 2.029 176.714 174.700 -0.025 0.000 1.039 162 T CA 1.212 63.289 62.100 -0.040 0.000 1.142 162 T CB -0.245 68.600 68.868 -0.039 0.000 0.866 162 T HN 0.246 nan 8.240 nan 0.000 0.444 163 A N 1.391 124.213 122.820 0.004 0.000 1.908 163 A HA 0.071 4.390 4.320 -0.000 0.000 0.218 163 A C 2.613 180.209 177.584 0.021 0.000 1.181 163 A CA 1.904 53.977 52.037 0.060 0.000 0.627 163 A CB -1.321 17.742 19.000 0.104 0.000 0.818 163 A HN 0.522 nan 8.150 nan 0.000 0.445 164 G N -0.996 107.807 108.800 0.005 0.000 2.421 164 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 164 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 164 G C 1.462 176.341 174.900 -0.035 0.000 1.143 164 G CA 0.919 46.017 45.100 -0.002 0.000 0.784 164 G HN 0.628 nan 8.290 nan 0.000 0.541 165 E N 0.316 120.488 120.200 -0.046 0.000 2.208 165 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 165 E C 2.337 178.879 176.600 -0.097 0.000 0.988 165 E CA 0.955 57.318 56.400 -0.061 0.000 0.828 165 E CB -0.068 29.600 29.700 -0.053 0.000 0.763 165 E HN 0.692 nan 8.360 nan 0.000 0.478 166 I N -2.491 117.999 120.570 -0.134 0.000 4.187 166 I HA 0.250 4.420 4.170 -0.000 0.000 0.326 166 I C 0.722 176.668 176.117 -0.285 0.000 1.302 166 I CA -0.440 60.728 61.300 -0.220 0.000 1.196 166 I CB 0.557 38.372 38.000 -0.307 0.000 1.095 166 I HN -0.064 nan 8.210 nan 0.000 0.411 167 C N 3.168 122.339 119.300 -0.216 0.000 2.281 167 C HA 0.458 4.918 4.460 -0.000 0.000 0.325 167 C C 2.081 176.992 174.990 -0.132 0.000 1.282 167 C CA -0.489 58.438 59.018 -0.151 0.000 1.640 167 C CB 0.607 28.372 27.740 0.043 0.000 2.288 167 C HN 0.418 nan 8.230 nan 0.000 0.507 168 V N 3.548 123.310 119.914 -0.253 0.000 2.828 168 V HA -0.128 3.991 4.120 -0.000 0.000 0.260 168 V C 1.143 176.972 176.094 -0.442 0.000 1.101 168 V CA 1.567 63.631 62.300 -0.392 0.000 1.123 168 V CB -1.421 30.054 31.823 -0.581 0.000 0.704 168 V HN 0.960 nan 8.190 nan 0.000 0.493 169 Y N 0.470 120.734 120.300 -0.060 0.000 2.468 169 Y HA 0.363 4.912 4.550 -0.000 0.000 0.268 169 Y C 0.813 176.707 175.900 -0.011 0.000 1.177 169 Y CA -0.017 58.036 58.100 -0.078 0.000 1.265 169 Y CB 0.506 38.885 38.460 -0.135 0.000 1.103 169 Y HN 0.231 nan 8.280 nan 0.000 0.522 170 T N 1.468 116.080 114.554 0.096 0.000 2.881 170 T HA 0.224 4.573 4.350 -0.000 0.000 0.291 170 T C -0.457 174.272 174.700 0.048 0.000 0.990 170 T CA -1.018 61.134 62.100 0.088 0.000 0.976 170 T CB 1.101 70.028 68.868 0.099 0.000 0.970 170 T HN 0.220 nan 8.240 nan 0.000 0.438 171 N N 1.339 120.074 118.700 0.059 0.000 2.681 171 N HA 0.324 5.064 4.740 -0.000 0.000 0.311 171 N C 0.147 175.684 175.510 0.046 0.000 1.303 171 N CA -0.832 52.251 53.050 0.054 0.000 0.926 171 N CB 0.545 39.086 38.487 0.090 0.000 1.136 171 N HN 0.502 nan 8.380 nan 0.000 0.592 172 D N -2.251 118.174 120.400 0.043 0.000 2.395 172 D HA -0.012 4.628 4.640 -0.000 0.000 0.213 172 D C -0.471 175.851 176.300 0.036 0.000 1.110 172 D CA 0.067 54.084 54.000 0.028 0.000 0.835 172 D CB -0.185 40.624 40.800 0.014 0.000 0.965 172 D HN 0.341 nan 8.370 nan 0.000 0.505 173 Q N 1.226 121.059 119.800 0.055 0.000 2.553 173 Q HA 0.309 4.648 4.340 -0.000 0.000 0.221 173 Q C 0.095 176.129 176.000 0.057 0.000 1.219 173 Q CA 0.001 55.839 55.803 0.058 0.000 0.955 173 Q CB 0.799 29.585 28.738 0.080 0.000 1.399 173 Q HN 0.425 nan 8.270 nan 0.000 0.551 174 I N 2.383 122.980 120.570 0.046 0.000 2.396 174 I HA 0.356 4.525 4.170 -0.000 0.000 0.292 174 I C 0.299 176.447 176.117 0.052 0.000 0.999 174 I CA -0.640 60.688 61.300 0.047 0.000 1.310 174 I CB 1.095 39.114 38.000 0.033 0.000 1.404 174 I HN 0.301 nan 8.210 nan 0.000 0.496 175 I N 6.389 126.996 120.570 0.062 0.000 2.530 175 I HA 0.462 4.632 4.170 -0.000 0.000 0.297 175 I C -0.950 175.208 176.117 0.069 0.000 1.011 175 I CA -0.668 60.672 61.300 0.065 0.000 1.107 175 I CB 2.243 40.288 38.000 0.075 0.000 1.285 175 I HN 0.406 nan 8.210 nan 0.000 0.436 176 L N 6.172 127.434 121.223 0.064 0.000 2.441 176 L HA 0.517 4.857 4.340 -0.000 0.000 0.270 176 L C -1.233 175.675 176.870 0.064 0.000 0.973 176 L CA -0.285 54.596 54.840 0.068 0.000 0.842 176 L CB 1.275 43.370 42.059 0.058 0.000 1.239 176 L HN 0.472 nan 8.230 nan 0.000 0.406 177 E N 4.015 124.257 120.200 0.070 0.000 2.227 177 E HA 0.535 4.885 4.350 -0.000 0.000 0.268 177 E C -1.337 175.301 176.600 0.063 0.000 0.907 177 E CA -0.577 55.859 56.400 0.060 0.000 0.786 177 E CB 2.347 32.080 29.700 0.055 0.000 1.191 177 E HN 0.637 nan 8.360 nan 0.000 0.411 178 E N 1.385 121.618 120.200 0.053 0.000 2.393 178 E HA 0.576 4.926 4.350 -0.000 0.000 0.273 178 E C -0.671 175.956 176.600 0.044 0.000 0.918 178 E CA -0.823 55.609 56.400 0.054 0.000 0.773 178 E CB 1.657 31.389 29.700 0.054 0.000 1.275 178 E HN 0.167 nan 8.360 nan 0.000 0.451 179 L N 1.822 123.072 121.223 0.045 0.000 2.317 179 L HA 0.304 4.644 4.340 -0.000 0.000 0.281 179 L C 0.873 177.763 176.870 0.033 0.000 1.024 179 L CA -1.043 53.819 54.840 0.038 0.000 0.810 179 L CB 0.936 43.020 42.059 0.042 0.000 1.240 179 L HN 0.620 nan 8.230 nan 0.000 0.427 180 E N 0.000 120.215 120.200 0.025 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.413 56.400 0.021 0.000 0.976 180 E CB 0.000 29.709 29.700 0.014 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440