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 2bdz_1_D DATA FIRST_RESID 1 DATA SEQUENCE YPESIDWREK GAVTPVKNQN PcGSCWAFST VATIEGINKI ITGQLISLSE DATA SEQUENCE QELLDcERRS HGcDGGYQTT SLQYVVDNGV HTEREYPYEK KQGRcRAKDK DATA SEQUENCE KGPKVYITGY KYVPANDEIS LIQAIANQPV SVVTDSRGRG FQFYKGGIYE DATA SEQUENCE GPcGTNTDHA VTAVGYGKTY LLLKNSWGPN WGEKGYIRIK RASGRSKGTc DATA SEQUENCE GVYTSSFFPI KG 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.937 175.900 0.062 0.000 1.272 1 Y CA 0.000 58.130 58.100 0.051 0.000 1.940 1 Y CB 0.000 38.480 38.460 0.033 0.000 1.050 2 P HA 0.551 nan 4.420 nan 0.000 0.274 2 P C 0.747 178.113 177.300 0.111 0.000 1.237 2 P CA 0.607 63.728 63.100 0.034 0.000 0.793 2 P CB 1.001 32.665 31.700 -0.061 0.000 0.977 3 E N 0.255 120.483 120.200 0.047 0.000 2.150 3 E HA -0.010 4.340 4.350 0.000 0.000 0.193 3 E C 1.117 177.772 176.600 0.093 0.000 0.985 3 E CA 1.277 57.721 56.400 0.072 0.000 0.814 3 E CB -0.289 29.421 29.700 0.015 0.000 0.752 3 E HN 0.757 nan 8.360 nan 0.000 0.466 4 S N -2.133 113.511 115.700 -0.093 0.000 2.570 4 S HA 0.735 5.206 4.470 0.000 0.000 0.270 4 S C -0.794 173.442 174.600 -0.606 0.000 1.149 4 S CA -0.571 57.403 58.200 -0.377 0.000 0.837 4 S CB 1.735 64.793 63.200 -0.236 0.000 1.124 4 S HN 0.575 nan 8.310 nan 0.000 0.465 5 I N 0.857 120.885 120.570 -0.903 0.000 2.913 5 I HA 0.557 4.727 4.170 0.000 0.000 0.302 5 I C -2.130 173.664 176.117 -0.539 0.000 1.246 5 I CA -0.351 60.511 61.300 -0.730 0.000 1.010 5 I CB 2.270 39.768 38.000 -0.837 0.000 1.259 5 I HN 0.873 nan 8.210 nan 0.000 0.434 6 D N 4.720 124.843 120.400 -0.462 0.000 2.336 6 D HA 0.200 4.840 4.640 0.000 0.000 0.248 6 D C -0.090 176.066 176.300 -0.241 0.000 1.326 6 D CA -0.279 53.564 54.000 -0.261 0.000 0.973 6 D CB 0.694 41.393 40.800 -0.168 0.000 1.255 6 D HN 0.462 nan 8.370 nan 0.000 0.558 7 W N 2.562 123.830 121.300 -0.054 0.000 2.468 7 W HA -0.028 4.632 4.660 0.000 0.000 0.262 7 W C 2.140 178.650 176.519 -0.014 0.000 1.241 7 W CA 0.106 57.436 57.345 -0.025 0.000 1.232 7 W CB 0.212 29.672 29.460 0.001 0.000 1.124 7 W HN 0.304 nan 8.180 nan 0.000 0.597 8 R N 0.146 120.733 120.500 0.145 0.000 2.073 8 R HA -0.150 4.190 4.340 0.000 0.000 0.234 8 R C 1.972 178.295 176.300 0.038 0.000 1.134 8 R CA 1.351 57.496 56.100 0.077 0.000 0.952 8 R CB -0.597 29.691 30.300 -0.020 0.000 0.850 8 R HN 0.063 nan 8.270 nan 0.000 0.433 9 E N 1.230 121.418 120.200 -0.021 0.000 2.118 9 E HA -0.181 4.170 4.350 0.000 0.000 0.195 9 E C 1.551 178.140 176.600 -0.019 0.000 0.992 9 E CA 1.386 57.760 56.400 -0.042 0.000 0.804 9 E CB -0.013 29.631 29.700 -0.093 0.000 0.741 9 E HN 0.355 nan 8.360 nan 0.000 0.458 10 K N -0.728 119.669 120.400 -0.006 0.000 2.487 10 K HA 0.097 4.417 4.320 0.000 0.000 0.192 10 K C 0.938 177.628 176.600 0.149 0.000 1.027 10 K CA 0.540 56.856 56.287 0.050 0.000 1.054 10 K CB 0.383 32.882 32.500 -0.001 0.000 0.824 10 K HN 0.209 nan 8.250 nan 0.000 0.510 11 G N 0.945 109.826 108.800 0.136 0.000 2.132 11 G HA2 -0.285 3.675 3.960 0.000 0.000 0.228 11 G HA3 -0.285 3.675 3.960 0.000 0.000 0.228 11 G C 0.494 175.474 174.900 0.133 0.000 1.000 11 G CA 0.140 45.309 45.100 0.115 0.000 0.693 11 G HN 0.394 nan 8.290 nan 0.000 0.515 12 A N -0.766 122.170 122.820 0.194 0.000 2.465 12 A HA 0.712 5.032 4.320 0.000 0.000 0.255 12 A C 0.507 178.149 177.584 0.097 0.000 1.274 12 A CA 0.751 52.869 52.037 0.135 0.000 0.920 12 A CB 0.693 19.775 19.000 0.138 0.000 1.033 12 A HN 1.084 nan 8.150 nan 0.000 0.516 13 V N 1.319 121.308 119.914 0.125 0.000 2.577 13 V HA 0.394 4.514 4.120 0.000 0.000 0.303 13 V C 0.369 176.529 176.094 0.110 0.000 1.042 13 V CA -0.352 62.024 62.300 0.127 0.000 0.872 13 V CB 1.498 33.438 31.823 0.194 0.000 0.998 13 V HN 0.477 nan 8.190 nan 0.000 0.423 14 T N 3.341 117.944 114.554 0.082 0.000 2.849 14 T HA 0.518 4.868 4.350 0.000 0.000 0.284 14 T C -2.407 172.349 174.700 0.093 0.000 1.004 14 T CA -1.621 60.520 62.100 0.068 0.000 1.021 14 T CB 0.943 69.831 68.868 0.033 0.000 1.013 14 T HN 0.440 nan 8.240 nan 0.000 0.527 15 P HA 0.120 nan 4.420 nan 0.000 0.269 15 P C -0.255 177.085 177.300 0.066 0.000 1.211 15 P CA -0.473 62.682 63.100 0.092 0.000 0.781 15 P CB 0.175 31.916 31.700 0.069 0.000 0.877 16 V N 2.777 122.723 119.914 0.054 0.000 2.763 16 V HA -0.029 4.091 4.120 0.000 0.000 0.306 16 V C 0.886 176.981 176.094 0.000 0.000 1.059 16 V CA 0.783 63.068 62.300 -0.026 0.000 1.138 16 V CB -0.260 31.518 31.823 -0.075 0.000 0.940 16 V HN 0.490 nan 8.190 nan 0.000 0.489 17 K N 3.266 123.659 120.400 -0.011 0.000 2.258 17 K HA 0.503 4.823 4.320 0.000 0.000 0.236 17 K C -0.569 175.988 176.600 -0.071 0.000 1.008 17 K CA -1.025 55.275 56.287 0.022 0.000 0.869 17 K CB 1.222 33.819 32.500 0.163 0.000 1.171 17 K HN 0.514 nan 8.250 nan 0.000 0.447 18 N N 1.835 120.481 118.700 -0.091 0.000 2.461 18 N HA 0.022 4.762 4.740 0.000 0.000 0.284 18 N C 0.059 175.389 175.510 -0.300 0.000 1.049 18 N CA -0.242 52.713 53.050 -0.159 0.000 0.889 18 N CB 1.583 40.054 38.487 -0.027 0.000 1.365 18 N HN 0.677 nan 8.380 nan 0.000 0.499 19 Q N 1.421 120.863 119.800 -0.598 0.000 2.378 19 Q HA 0.091 4.431 4.340 0.000 0.000 0.205 19 Q C -0.352 175.649 176.000 0.003 0.000 0.954 19 Q CA 0.409 55.842 55.803 -0.617 0.000 0.901 19 Q CB 0.074 28.253 28.738 -0.932 0.000 0.981 19 Q HN 0.335 nan 8.270 nan 0.000 0.483 20 N N 2.969 121.650 118.700 -0.031 0.000 2.479 20 N HA 0.047 4.787 4.740 0.000 0.000 0.257 20 N C -1.827 173.704 175.510 0.035 0.000 1.232 20 N CA -0.966 52.063 53.050 -0.034 0.000 0.920 20 N CB 0.905 39.315 38.487 -0.128 0.000 1.105 20 N HN 0.214 nan 8.380 nan 0.000 0.444 21 P HA 0.083 nan 4.420 nan 0.000 0.257 21 P C 0.247 177.538 177.300 -0.015 0.000 1.325 21 P CA -0.103 62.969 63.100 -0.046 0.000 0.850 21 P CB -0.140 31.531 31.700 -0.049 0.000 1.324 22 c N 1.109 119.737 118.600 0.047 0.000 2.576 22 c HA 0.594 5.164 4.570 0.000 0.000 0.401 22 c C 1.598 175.748 174.090 0.100 0.000 1.314 22 c CA -0.164 56.218 56.329 0.087 0.000 1.855 22 c CB -1.085 41.508 42.510 0.139 0.000 2.537 22 c HN 0.378 nan 8.230 nan 0.000 0.578 23 G N 4.809 113.672 108.800 0.105 0.000 3.316 23 G HA2 0.289 4.249 3.960 0.000 0.000 0.255 23 G HA3 0.289 4.249 3.960 0.000 0.000 0.255 23 G C 0.743 175.780 174.900 0.228 0.000 0.880 23 G CA 0.320 45.501 45.100 0.135 0.000 1.956 23 G HN 1.180 nan 8.290 nan 0.000 0.634 24 S N -0.897 114.904 115.700 0.168 0.000 2.562 24 S HA -0.001 4.470 4.470 0.000 0.000 0.246 24 S C 2.004 176.513 174.600 -0.151 0.000 1.056 24 S CA 0.089 58.306 58.200 0.027 0.000 1.042 24 S CB -0.860 62.353 63.200 0.021 0.000 0.822 24 S HN 0.751 nan 8.310 nan 0.000 0.465 25 C N 0.891 120.221 119.300 0.051 0.000 2.403 25 C HA -0.115 4.345 4.460 0.000 0.000 0.277 25 C C 2.717 177.686 174.990 -0.035 0.000 1.248 25 C CA 0.719 59.736 59.018 -0.001 0.000 1.762 25 C CB -2.088 25.689 27.740 0.062 0.000 2.014 25 C HN 0.890 nan 8.230 nan 0.000 0.486 26 W N 2.713 124.000 121.300 -0.021 0.000 2.321 26 W HA -0.118 4.542 4.660 0.001 0.000 0.306 26 W C 2.257 178.731 176.519 -0.075 0.000 1.217 26 W CA 1.768 59.063 57.345 -0.083 0.000 1.257 26 W CB -1.699 27.680 29.460 -0.134 0.000 1.145 26 W HN 0.495 nan 8.180 nan 0.000 0.509 27 A N 0.668 122.908 122.820 -0.968 0.000 1.898 27 A HA -0.064 4.256 4.320 0.000 0.000 0.216 27 A C 1.905 179.158 177.584 -0.551 0.000 1.181 27 A CA 1.498 52.943 52.037 -0.986 0.000 0.620 27 A CB -1.351 16.793 19.000 -1.427 0.000 0.819 27 A HN 0.214 nan 8.150 nan 0.000 0.442 28 F N -0.054 119.608 119.950 -0.479 0.000 2.186 28 F HA -0.096 4.431 4.527 0.000 0.000 0.299 28 F C 2.950 178.597 175.800 -0.256 0.000 1.090 28 F CA 1.442 59.234 58.000 -0.347 0.000 1.307 28 F CB -0.493 38.306 39.000 -0.335 0.000 1.019 28 F HN 0.254 nan 8.300 nan 0.000 0.489 29 S N -0.709 114.959 115.700 -0.054 0.000 2.356 29 S HA -0.183 4.287 4.470 0.000 0.000 0.223 29 S C 2.206 176.764 174.600 -0.070 0.000 1.032 29 S CA 2.085 60.244 58.200 -0.068 0.000 1.005 29 S CB -0.567 62.592 63.200 -0.069 0.000 0.867 29 S HN 0.357 nan 8.310 nan 0.000 0.449 30 T N 1.575 116.072 114.554 -0.094 0.000 2.746 30 T HA -0.054 4.297 4.350 0.000 0.000 0.267 30 T C 1.821 176.450 174.700 -0.119 0.000 1.039 30 T CA 1.488 63.528 62.100 -0.099 0.000 1.142 30 T CB -0.468 68.343 68.868 -0.096 0.000 0.866 30 T HN 0.244 nan 8.240 nan 0.000 0.444 31 V N 1.614 121.417 119.914 -0.185 0.000 2.295 31 V HA -0.172 3.948 4.120 0.000 0.000 0.246 31 V C 2.859 178.874 176.094 -0.133 0.000 1.049 31 V CA 1.746 63.928 62.300 -0.197 0.000 1.024 31 V CB -1.152 30.476 31.823 -0.325 0.000 0.648 31 V HN 0.528 nan 8.190 nan 0.000 0.447 32 A N 0.540 123.295 122.820 -0.109 0.000 1.978 32 A HA -0.264 4.056 4.320 0.000 0.000 0.220 32 A C 2.491 180.044 177.584 -0.052 0.000 1.170 32 A CA 2.660 54.660 52.037 -0.061 0.000 0.636 32 A CB -0.962 18.020 19.000 -0.030 0.000 0.810 32 A HN 0.679 nan 8.150 nan 0.000 0.448 33 T N -1.672 112.853 114.554 -0.048 0.000 2.777 33 T HA -0.095 4.255 4.350 0.000 0.000 0.266 33 T C 1.757 176.430 174.700 -0.046 0.000 1.040 33 T CA 1.312 63.390 62.100 -0.036 0.000 1.141 33 T CB -0.431 68.444 68.868 0.012 0.000 0.868 33 T HN 0.221 nan 8.240 nan 0.000 0.444 34 I N 2.090 122.631 120.570 -0.049 0.000 2.179 34 I HA -0.090 4.080 4.170 0.000 0.000 0.242 34 I C 2.602 178.687 176.117 -0.053 0.000 1.088 34 I CA 1.365 62.638 61.300 -0.045 0.000 1.357 34 I CB -1.559 36.406 38.000 -0.058 0.000 1.051 34 I HN 0.409 nan 8.210 nan 0.000 0.409 35 E N 0.991 121.155 120.200 -0.061 0.000 2.097 35 E HA -0.200 4.150 4.350 0.000 0.000 0.196 35 E C 2.327 178.894 176.600 -0.056 0.000 1.000 35 E CA 1.444 57.814 56.400 -0.049 0.000 0.804 35 E CB -0.420 29.254 29.700 -0.043 0.000 0.740 35 E HN 0.622 nan 8.360 nan 0.000 0.454 36 G N 1.036 109.784 108.800 -0.086 0.000 2.414 36 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 36 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 36 G C 1.587 176.370 174.900 -0.195 0.000 1.188 36 G CA 0.527 45.532 45.100 -0.159 0.000 0.783 36 G HN 0.163 nan 8.290 nan 0.000 0.537 37 I N 1.285 121.763 120.570 -0.153 0.000 2.315 37 I HA -0.089 4.082 4.170 0.000 0.000 0.248 37 I C 2.276 178.356 176.117 -0.061 0.000 1.117 37 I CA 1.250 62.479 61.300 -0.117 0.000 1.404 37 I CB -0.337 37.634 38.000 -0.048 0.000 1.071 37 I HN 0.195 nan 8.210 nan 0.000 0.419 38 N N 0.748 119.424 118.700 -0.040 0.000 2.104 38 N HA -0.298 4.442 4.740 0.000 0.000 0.190 38 N C 1.918 177.421 175.510 -0.012 0.000 1.024 38 N CA 1.806 54.847 53.050 -0.014 0.000 0.853 38 N CB -0.208 38.274 38.487 -0.009 0.000 1.008 38 N HN 0.242 nan 8.380 nan 0.000 0.424 39 K N 0.560 120.945 120.400 -0.025 0.000 2.057 39 K HA 0.031 4.351 4.320 0.000 0.000 0.207 39 K C 1.852 178.452 176.600 0.001 0.000 1.049 39 K CA 1.240 57.525 56.287 -0.004 0.000 0.931 39 K CB -0.500 32.004 32.500 0.005 0.000 0.714 39 K HN 0.310 nan 8.250 nan 0.000 0.440 40 I N 0.544 121.086 120.570 -0.046 0.000 2.208 40 I HA -0.265 3.905 4.170 0.000 0.000 0.245 40 I C 1.882 178.003 176.117 0.007 0.000 1.097 40 I CA 0.832 62.113 61.300 -0.031 0.000 1.363 40 I CB -0.210 37.701 38.000 -0.148 0.000 1.051 40 I HN 0.168 nan 8.210 nan 0.000 0.413 41 I N 0.285 120.854 120.570 -0.002 0.000 2.277 41 I HA -0.168 4.002 4.170 0.000 0.000 0.243 41 I C 2.717 178.847 176.117 0.022 0.000 1.094 41 I CA 2.139 63.448 61.300 0.015 0.000 1.393 41 I CB -1.595 36.415 38.000 0.016 0.000 1.078 41 I HN 0.360 nan 8.210 nan 0.000 0.417 42 T N -2.156 112.410 114.554 0.020 0.000 3.057 42 T HA 0.242 4.592 4.350 0.000 0.000 0.254 42 T C 1.616 176.332 174.700 0.027 0.000 1.094 42 T CA 0.810 62.924 62.100 0.024 0.000 1.088 42 T CB 0.370 69.252 68.868 0.024 0.000 0.934 42 T HN 0.486 nan 8.240 nan 0.000 0.497 43 G N 0.779 109.597 108.800 0.030 0.000 2.176 43 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 43 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 43 G C -0.156 174.765 174.900 0.034 0.000 0.979 43 G CA 0.291 45.413 45.100 0.037 0.000 0.641 43 G HN 0.872 nan 8.290 nan 0.000 0.530 44 Q N -0.206 119.612 119.800 0.029 0.000 2.333 44 Q HA 0.674 5.014 4.340 0.000 0.000 0.268 44 Q C -0.873 175.141 176.000 0.024 0.000 1.007 44 Q CA -1.070 54.750 55.803 0.027 0.000 0.810 44 Q CB 1.354 30.107 28.738 0.025 0.000 1.264 44 Q HN 0.335 nan 8.270 nan 0.000 0.452 45 L N 6.099 127.339 121.223 0.028 0.000 2.260 45 L HA 0.525 4.865 4.340 0.000 0.000 0.289 45 L C -1.386 175.496 176.870 0.021 0.000 1.057 45 L CA 0.133 54.988 54.840 0.025 0.000 0.811 45 L CB 0.755 42.836 42.059 0.036 0.000 1.184 45 L HN 0.605 nan 8.230 nan 0.000 0.429 46 I N 3.142 123.719 120.570 0.012 0.000 2.569 46 I HA 0.344 4.514 4.170 0.000 0.000 0.296 46 I C -0.002 176.114 176.117 -0.002 0.000 1.028 46 I CA -0.692 60.614 61.300 0.009 0.000 1.082 46 I CB 2.064 40.070 38.000 0.010 0.000 1.264 46 I HN 0.472 nan 8.210 nan 0.000 0.429 47 S N 5.474 121.174 115.700 -0.001 0.000 2.489 47 S HA 0.625 5.095 4.470 0.000 0.000 0.277 47 S C -0.349 174.232 174.600 -0.032 0.000 1.230 47 S CA -0.416 57.773 58.200 -0.019 0.000 1.053 47 S CB 0.134 63.329 63.200 -0.008 0.000 0.955 47 S HN 0.352 nan 8.310 nan 0.000 0.488 48 L N 2.699 123.880 121.223 -0.070 0.000 2.335 48 L HA 0.590 4.930 4.340 0.000 0.000 0.268 48 L C 0.374 177.155 176.870 -0.148 0.000 1.016 48 L CA -0.852 53.937 54.840 -0.085 0.000 0.805 48 L CB 1.535 43.538 42.059 -0.094 0.000 1.311 48 L HN 0.509 nan 8.230 nan 0.000 0.456 49 S N -0.545 115.064 115.700 -0.151 0.000 2.423 49 S HA 0.181 4.651 4.470 0.000 0.000 0.317 49 S C 0.489 174.862 174.600 -0.379 0.000 1.065 49 S CA -0.546 57.523 58.200 -0.219 0.000 1.111 49 S CB 0.558 63.674 63.200 -0.141 0.000 0.968 49 S HN 0.588 nan 8.310 nan 0.000 0.474 50 E N 2.856 122.741 120.200 -0.525 0.000 2.150 50 E HA -0.136 4.214 4.350 0.000 0.000 0.193 50 E C 1.844 178.147 176.600 -0.495 0.000 0.985 50 E CA 0.906 56.884 56.400 -0.703 0.000 0.814 50 E CB -0.062 28.832 29.700 -1.343 0.000 0.752 50 E HN 0.691 nan 8.360 nan 0.000 0.466 51 Q N 0.937 120.528 119.800 -0.348 0.000 2.124 51 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 51 Q C 1.940 177.532 176.000 -0.680 0.000 0.977 51 Q CA 1.913 57.512 55.803 -0.340 0.000 0.850 51 Q CB -0.098 28.515 28.738 -0.208 0.000 0.901 51 Q HN 0.432 nan 8.270 nan 0.000 0.429 52 E N -0.819 118.780 120.200 -1.002 0.000 2.058 52 E HA -0.193 4.158 4.350 0.000 0.000 0.194 52 E C 1.701 177.992 176.600 -0.515 0.000 0.997 52 E CA 1.245 57.128 56.400 -0.862 0.000 0.801 52 E CB -0.158 29.258 29.700 -0.475 0.000 0.746 52 E HN 0.357 nan 8.360 nan 0.000 0.450 53 L N 0.679 121.581 121.223 -0.535 0.000 2.046 53 L HA -0.160 4.181 4.340 0.000 0.000 0.208 53 L C 2.694 179.417 176.870 -0.246 0.000 1.077 53 L CA 0.997 55.514 54.840 -0.538 0.000 0.747 53 L CB -1.129 40.629 42.059 -0.503 0.000 0.896 53 L HN 0.376 nan 8.230 nan 0.000 0.432 54 L N 0.326 121.383 121.223 -0.277 0.000 2.042 54 L HA -0.219 4.121 4.340 0.000 0.000 0.210 54 L C 1.977 178.864 176.870 0.029 0.000 1.076 54 L CA 1.958 56.772 54.840 -0.043 0.000 0.749 54 L CB -0.749 41.262 42.059 -0.079 0.000 0.893 54 L HN 0.193 nan 8.230 nan 0.000 0.432 55 D N -1.620 118.742 120.400 -0.062 0.000 2.213 55 D HA -0.038 4.602 4.640 0.000 0.000 0.205 55 D C 1.955 178.272 176.300 0.029 0.000 0.961 55 D CA 1.402 55.412 54.000 0.017 0.000 0.853 55 D CB -0.055 40.797 40.800 0.086 0.000 0.967 55 D HN 0.458 nan 8.370 nan 0.000 0.496 56 c N 0.004 118.575 118.600 -0.049 0.000 3.270 56 c HA 0.193 4.763 4.570 0.000 0.000 0.369 56 c C 0.900 174.966 174.090 -0.041 0.000 1.326 56 c CA -0.638 55.693 56.329 0.003 0.000 1.846 56 c CB 0.751 43.313 42.510 0.087 0.000 2.534 56 c HN 0.096 nan 8.230 nan 0.000 0.649 57 E N 2.283 122.373 120.200 -0.182 0.000 1.986 57 E HA 0.216 4.566 4.350 0.000 0.000 0.264 57 E C 0.233 176.808 176.600 -0.042 0.000 1.023 57 E CA 0.071 56.413 56.400 -0.097 0.000 0.834 57 E CB 0.154 29.764 29.700 -0.150 0.000 1.111 57 E HN 0.518 nan 8.360 nan 0.000 0.417 58 R N 2.758 123.245 120.500 -0.021 0.000 2.507 58 R HA 0.230 4.571 4.340 0.000 0.000 0.298 58 R C 1.445 177.698 176.300 -0.080 0.000 0.999 58 R CA -0.157 55.919 56.100 -0.040 0.000 1.082 58 R CB 0.601 30.911 30.300 0.017 0.000 1.246 58 R HN 0.243 nan 8.270 nan 0.000 0.553 59 R N 0.323 120.753 120.500 -0.116 0.000 2.093 59 R HA 0.074 4.415 4.340 0.000 0.000 0.224 59 R C 0.700 176.802 176.300 -0.331 0.000 1.101 59 R CA 0.629 56.640 56.100 -0.147 0.000 0.979 59 R CB 0.073 30.299 30.300 -0.123 0.000 0.877 59 R HN -0.025 nan 8.270 nan 0.000 0.441 60 S N 0.448 115.852 115.700 -0.493 0.000 2.589 60 S HA 0.037 4.507 4.470 0.000 0.000 0.265 60 S C 0.258 174.360 174.600 -0.830 0.000 1.342 60 S CA -0.215 57.381 58.200 -1.007 0.000 1.005 60 S CB 0.414 62.563 63.200 -1.751 0.000 0.909 60 S HN 0.346 nan 8.310 nan 0.000 0.555 61 H N 0.976 119.798 119.070 -0.414 0.000 2.507 61 H HA 0.307 4.863 4.556 0.001 0.000 0.281 61 H C 1.414 176.725 175.328 -0.029 0.000 1.160 61 H CA 0.285 56.236 56.048 -0.162 0.000 0.981 61 H CB -0.548 29.127 29.762 -0.145 0.000 1.665 61 H HN 0.887 nan 8.280 nan 0.000 0.554 62 G N 0.670 109.556 108.800 0.142 0.000 2.622 62 G HA2 -0.415 3.545 3.960 0.000 0.000 0.307 62 G HA3 -0.415 3.545 3.960 0.000 0.000 0.307 62 G C 1.403 176.548 174.900 0.408 0.000 1.226 62 G CA 0.614 45.914 45.100 0.334 0.000 0.997 62 G HN 0.523 nan 8.290 nan 0.000 0.551 63 c N 1.140 119.886 118.600 0.242 0.000 2.539 63 c HA 0.230 4.801 4.570 0.000 0.000 0.271 63 c C 1.710 175.898 174.090 0.162 0.000 1.412 63 c CA 0.857 57.306 56.329 0.199 0.000 1.729 63 c CB -0.982 41.597 42.510 0.115 0.000 1.739 63 c HN 0.539 nan 8.230 nan 0.000 0.570 64 D N 0.460 120.950 120.400 0.149 0.000 2.328 64 D HA 0.308 4.949 4.640 0.000 0.000 0.221 64 D C 1.220 177.572 176.300 0.087 0.000 1.072 64 D CA 0.970 55.026 54.000 0.093 0.000 0.850 64 D CB 0.252 41.082 40.800 0.049 0.000 0.922 64 D HN 0.574 nan 8.370 nan 0.000 0.516 65 G N -0.762 108.126 108.800 0.147 0.000 2.661 65 G HA2 0.273 4.233 3.960 0.000 0.000 0.685 65 G HA3 0.273 4.233 3.960 0.000 0.000 0.685 65 G C 0.031 174.606 174.900 -0.542 0.000 1.298 65 G CA -0.579 44.544 45.100 0.038 0.000 0.855 65 G HN 0.553 nan 8.290 nan 0.000 0.560 66 G N -1.851 106.394 108.800 -0.925 0.000 2.529 66 G HA2 0.735 4.696 3.960 0.000 0.000 0.238 66 G HA3 0.735 4.696 3.960 0.000 0.000 0.238 66 G C -1.748 172.405 174.900 -1.244 0.000 1.207 66 G CA -0.012 44.126 45.100 -1.603 0.000 0.928 66 G HN 1.326 nan 8.290 nan 0.000 0.495 67 Y N 0.153 120.123 120.300 -0.549 0.000 2.499 67 Y HA 0.520 5.071 4.550 0.000 0.000 0.347 67 Y C 1.499 177.250 175.900 -0.249 0.000 0.987 67 Y CA -0.739 57.176 58.100 -0.307 0.000 1.044 67 Y CB 2.343 40.613 38.460 -0.315 0.000 1.245 67 Y HN 0.504 nan 8.280 nan 0.000 0.461 68 Q N 0.238 119.944 119.800 -0.156 0.000 2.123 68 Q HA -0.111 4.229 4.340 0.000 0.000 0.199 68 Q C 1.806 177.393 176.000 -0.689 0.000 0.966 68 Q CA 2.121 57.687 55.803 -0.394 0.000 0.845 68 Q CB 0.017 28.432 28.738 -0.538 0.000 0.907 68 Q HN 0.982 nan 8.270 nan 0.000 0.439 69 T N -1.365 112.756 114.554 -0.722 0.000 2.732 69 T HA -0.151 4.200 4.350 0.000 0.000 0.261 69 T C 2.180 176.610 174.700 -0.451 0.000 1.040 69 T CA 1.635 63.282 62.100 -0.754 0.000 1.145 69 T CB -0.988 67.665 68.868 -0.358 0.000 0.866 69 T HN 0.413 nan 8.240 nan 0.000 0.427 70 T N 1.175 115.591 114.554 -0.231 0.000 2.915 70 T HA -0.091 4.259 4.350 0.000 0.000 0.269 70 T C 2.321 176.988 174.700 -0.056 0.000 1.071 70 T CA 1.472 63.505 62.100 -0.112 0.000 1.132 70 T CB -0.835 67.972 68.868 -0.103 0.000 0.878 70 T HN 0.608 nan 8.240 nan 0.000 0.479 71 S N 1.588 117.244 115.700 -0.073 0.000 2.395 71 S HA 0.132 4.602 4.470 0.000 0.000 0.225 71 S C 2.073 176.646 174.600 -0.044 0.000 1.027 71 S CA 0.417 58.647 58.200 0.050 0.000 0.965 71 S CB -0.860 62.488 63.200 0.246 0.000 0.812 71 S HN 0.465 nan 8.310 nan 0.000 0.482 72 L N 0.909 121.967 121.223 -0.275 0.000 2.056 72 L HA -0.067 4.273 4.340 0.000 0.000 0.207 72 L C 3.119 179.896 176.870 -0.155 0.000 1.078 72 L CA 1.520 56.155 54.840 -0.342 0.000 0.749 72 L CB -0.547 41.030 42.059 -0.804 0.000 0.901 72 L HN 0.340 nan 8.230 nan 0.000 0.433 73 Q N -0.607 119.106 119.800 -0.146 0.000 2.135 73 Q HA -0.278 4.062 4.340 0.000 0.000 0.204 73 Q C 2.024 178.076 176.000 0.088 0.000 0.981 73 Q CA 1.776 57.642 55.803 0.105 0.000 0.856 73 Q CB -0.519 28.303 28.738 0.140 0.000 0.902 73 Q HN 0.518 nan 8.270 nan 0.000 0.425 74 Y N -0.740 119.546 120.300 -0.024 0.000 2.165 74 Y HA -0.227 4.324 4.550 0.000 0.000 0.286 74 Y C 1.775 177.656 175.900 -0.031 0.000 1.155 74 Y CA 1.850 59.941 58.100 -0.015 0.000 1.164 74 Y CB -0.042 38.412 38.460 -0.010 0.000 0.978 74 Y HN 0.021 nan 8.280 nan 0.000 0.513 75 V N -1.194 118.775 119.914 0.092 0.000 2.548 75 V HA -0.238 3.882 4.120 0.000 0.000 0.249 75 V C 2.260 178.324 176.094 -0.049 0.000 1.055 75 V CA 1.334 63.623 62.300 -0.018 0.000 1.065 75 V CB -0.600 31.230 31.823 0.012 0.000 0.681 75 V HN 0.330 nan 8.190 nan 0.000 0.462 76 V N 0.582 120.513 119.914 0.030 0.000 2.255 76 V HA -0.271 3.849 4.120 0.000 0.000 0.247 76 V C 2.280 178.404 176.094 0.049 0.000 1.051 76 V CA 2.368 64.714 62.300 0.077 0.000 1.018 76 V CB -0.714 31.180 31.823 0.118 0.000 0.641 76 V HN 0.528 nan 8.190 nan 0.000 0.445 77 D N 0.061 120.439 120.400 -0.036 0.000 2.144 77 D HA -0.078 4.562 4.640 0.000 0.000 0.200 77 D C 1.722 177.961 176.300 -0.101 0.000 0.978 77 D CA 1.241 55.201 54.000 -0.067 0.000 0.833 77 D CB -0.220 40.517 40.800 -0.107 0.000 0.961 77 D HN 0.485 nan 8.370 nan 0.000 0.470 78 N N -0.670 117.851 118.700 -0.298 0.000 2.145 78 N HA 0.204 4.944 4.740 0.000 0.000 0.219 78 N C 1.039 176.248 175.510 -0.502 0.000 1.266 78 N CA 0.631 53.466 53.050 -0.358 0.000 0.902 78 N CB 1.986 40.046 38.487 -0.712 0.000 1.078 78 N HN 0.147 nan 8.380 nan 0.000 0.513 79 G N 1.381 109.781 108.800 -0.666 0.000 2.806 79 G HA2 -0.206 3.754 3.960 0.000 0.000 0.236 79 G HA3 -0.206 3.754 3.960 0.000 0.000 0.236 79 G C -0.824 173.766 174.900 -0.515 0.000 1.387 79 G CA -0.081 44.400 45.100 -1.032 0.000 0.884 79 G HN 0.264 nan 8.290 nan 0.000 0.560 80 V N 1.110 120.768 119.914 -0.427 0.000 2.841 80 V HA 0.673 4.793 4.120 0.000 0.000 0.310 80 V C 0.320 176.275 176.094 -0.233 0.000 1.090 80 V CA -0.919 61.260 62.300 -0.201 0.000 0.930 80 V CB 1.806 33.576 31.823 -0.088 0.000 1.014 80 V HN 1.035 nan 8.190 nan 0.000 0.425 81 H N 2.043 121.107 119.070 -0.009 0.000 2.581 81 H HA 0.336 4.892 4.556 0.000 0.000 0.369 81 H C 0.314 175.644 175.328 0.003 0.000 1.351 81 H CA 0.576 56.643 56.048 0.031 0.000 1.434 81 H CB 1.365 31.213 29.762 0.143 0.000 1.558 81 H HN 0.851 nan 8.280 nan 0.000 0.608 82 T N -2.204 112.460 114.554 0.184 0.000 2.868 82 T HA 0.014 4.364 4.350 0.000 0.000 0.292 82 T C 1.265 176.016 174.700 0.087 0.000 1.028 82 T CA -0.654 61.500 62.100 0.089 0.000 1.059 82 T CB 1.159 70.074 68.868 0.079 0.000 0.991 82 T HN 0.694 nan 8.240 nan 0.000 0.531 83 E N 0.512 120.730 120.200 0.031 0.000 2.153 83 E HA -0.183 4.167 4.350 0.000 0.000 0.194 83 E C 2.305 178.942 176.600 0.061 0.000 0.988 83 E CA 0.736 57.152 56.400 0.026 0.000 0.811 83 E CB -0.023 29.670 29.700 -0.011 0.000 0.746 83 E HN 0.718 nan 8.360 nan 0.000 0.466 84 R N 0.584 121.116 120.500 0.053 0.000 2.083 84 R HA -0.168 4.172 4.340 0.000 0.000 0.237 84 R C 2.172 178.501 176.300 0.048 0.000 1.137 84 R CA 1.803 57.932 56.100 0.047 0.000 0.951 84 R CB -0.084 30.239 30.300 0.038 0.000 0.851 84 R HN 0.179 nan 8.270 nan 0.000 0.434 85 E N -1.218 119.015 120.200 0.055 0.000 2.216 85 E HA -0.139 4.211 4.350 0.000 0.000 0.192 85 E C -0.268 176.344 176.600 0.020 0.000 0.988 85 E CA 0.646 57.052 56.400 0.011 0.000 0.834 85 E CB 0.320 30.013 29.700 -0.013 0.000 0.772 85 E HN 0.383 nan 8.360 nan 0.000 0.479 86 Y N 1.247 121.522 120.300 -0.042 0.000 2.662 86 Y HA 0.246 4.796 4.550 0.000 0.000 0.358 86 Y C -2.518 173.377 175.900 -0.008 0.000 1.041 86 Y CA -2.618 55.458 58.100 -0.040 0.000 1.184 86 Y CB 1.133 39.572 38.460 -0.036 0.000 1.114 86 Y HN -0.014 nan 8.280 nan 0.000 0.650 87 P HA 0.018 nan 4.420 nan 0.000 0.276 87 P C -1.037 176.376 177.300 0.187 0.000 1.252 87 P CA -0.098 63.099 63.100 0.162 0.000 0.802 87 P CB 1.218 32.985 31.700 0.111 0.000 1.035 88 Y N 0.763 121.075 120.300 0.020 0.000 2.425 88 Y HA 0.054 4.604 4.550 0.000 0.000 0.331 88 Y C 1.313 177.237 175.900 0.040 0.000 1.157 88 Y CA 0.586 58.693 58.100 0.012 0.000 1.372 88 Y CB 0.510 38.995 38.460 0.041 0.000 1.253 88 Y HN 0.452 nan 8.280 nan 0.000 0.536 89 E N 2.778 122.673 120.200 -0.509 0.000 2.601 89 E HA 0.100 4.450 4.350 0.000 0.000 0.219 89 E C 0.006 176.316 176.600 -0.483 0.000 0.964 89 E CA 0.057 56.243 56.400 -0.357 0.000 1.050 89 E CB 0.318 29.919 29.700 -0.164 0.000 1.068 89 E HN 0.730 nan 8.360 nan 0.000 0.496 90 K N 0.779 120.570 120.400 -1.015 0.000 3.349 90 K HA -0.256 4.064 4.320 0.000 0.000 0.310 90 K C -0.302 176.142 176.600 -0.260 0.000 1.267 90 K CA 1.426 57.369 56.287 -0.574 0.000 0.920 90 K CB -1.504 30.872 32.500 -0.207 0.000 1.240 90 K HN 0.249 nan 8.250 nan 0.000 0.453 91 K N -0.641 119.607 120.400 -0.253 0.000 2.597 91 K HA 0.281 4.601 4.320 0.000 0.000 0.282 91 K C -1.297 175.260 176.600 -0.071 0.000 0.975 91 K CA -1.145 55.081 56.287 -0.101 0.000 0.867 91 K CB 1.517 33.977 32.500 -0.066 0.000 1.465 91 K HN 0.017 nan 8.250 nan 0.000 0.417 92 Q N 0.759 120.555 119.800 -0.007 0.000 2.332 92 Q HA 0.406 4.746 4.340 0.000 0.000 0.263 92 Q C -0.489 175.520 176.000 0.016 0.000 0.979 92 Q CA 0.297 56.112 55.803 0.020 0.000 0.885 92 Q CB 0.881 29.652 28.738 0.055 0.000 1.218 92 Q HN 0.764 nan 8.270 nan 0.000 0.405 93 G N 2.762 111.580 108.800 0.031 0.000 3.086 93 G HA2 0.332 4.292 3.960 0.000 0.000 0.282 93 G HA3 0.332 4.292 3.960 0.000 0.000 0.282 93 G C -1.392 173.545 174.900 0.062 0.000 1.343 93 G CA -0.952 44.172 45.100 0.040 0.000 0.895 93 G HN 0.700 nan 8.290 nan 0.000 0.557 94 R N -0.767 119.767 120.500 0.057 0.000 2.570 94 R HA 0.152 4.492 4.340 0.000 0.000 0.277 94 R C 0.115 176.479 176.300 0.107 0.000 1.039 94 R CA -0.282 55.855 56.100 0.062 0.000 1.065 94 R CB 0.113 30.434 30.300 0.036 0.000 0.964 94 R HN 0.456 nan 8.270 nan 0.000 0.428 95 c N 5.764 124.433 118.600 0.115 0.000 2.677 95 c HA 0.128 4.698 4.570 0.000 0.000 0.398 95 c C 1.083 175.263 174.090 0.149 0.000 1.378 95 c CA -0.135 56.297 56.329 0.172 0.000 1.543 95 c CB -0.930 41.672 42.510 0.154 0.000 2.356 95 c HN 0.866 nan 8.230 nan 0.000 0.609 96 R N 4.030 124.635 120.500 0.175 0.000 2.427 96 R HA 0.177 4.517 4.340 0.000 0.000 0.262 96 R C 1.895 178.168 176.300 -0.045 0.000 0.943 96 R CA 0.502 56.561 56.100 -0.069 0.000 1.081 96 R CB 0.090 30.160 30.300 -0.383 0.000 1.166 96 R HN 0.842 nan 8.270 nan 0.000 0.534 97 A N 1.757 124.726 122.820 0.248 0.000 1.892 97 A HA -0.204 4.116 4.320 0.000 0.000 0.218 97 A C 1.610 179.329 177.584 0.225 0.000 1.188 97 A CA 1.371 53.618 52.037 0.351 0.000 0.631 97 A CB -0.079 19.169 19.000 0.414 0.000 0.822 97 A HN 0.072 nan 8.150 nan 0.000 0.447 98 K N 0.113 120.598 120.400 0.141 0.000 2.283 98 K HA -0.096 4.224 4.320 0.000 0.000 0.202 98 K C 1.073 177.696 176.600 0.039 0.000 1.048 98 K CA 1.193 57.538 56.287 0.097 0.000 0.948 98 K CB -0.388 32.155 32.500 0.072 0.000 0.742 98 K HN 0.533 nan 8.250 nan 0.000 0.458 99 D N 0.981 121.370 120.400 -0.020 0.000 2.183 99 D HA -0.059 4.582 4.640 0.000 0.000 0.203 99 D C 0.466 176.698 176.300 -0.114 0.000 0.969 99 D CA 0.846 54.803 54.000 -0.073 0.000 0.842 99 D CB 0.192 40.921 40.800 -0.118 0.000 0.957 99 D HN 0.013 nan 8.370 nan 0.000 0.484 100 K N 0.888 121.172 120.400 -0.193 0.000 2.237 100 K HA 0.284 4.604 4.320 0.000 0.000 0.270 100 K C 1.094 177.618 176.600 -0.126 0.000 1.015 100 K CA -0.003 56.087 56.287 -0.328 0.000 0.949 100 K CB 1.083 33.066 32.500 -0.862 0.000 0.976 100 K HN 0.018 nan 8.250 nan 0.000 0.472 101 K N 2.280 122.633 120.400 -0.078 0.000 2.161 101 K HA 0.105 4.425 4.320 0.000 0.000 0.205 101 K C 1.246 177.918 176.600 0.121 0.000 1.035 101 K CA 0.909 57.215 56.287 0.033 0.000 0.970 101 K CB -1.115 31.388 32.500 0.005 0.000 0.866 101 K HN 0.750 nan 8.250 nan 0.000 0.461 102 G N 1.991 110.858 108.800 0.111 0.000 2.825 102 G HA2 0.327 4.287 3.960 0.000 0.000 0.241 102 G HA3 0.327 4.287 3.960 0.000 0.000 0.241 102 G C -2.304 172.712 174.900 0.194 0.000 1.239 102 G CA -0.218 44.968 45.100 0.144 0.000 0.859 102 G HN 0.362 nan 8.290 nan 0.000 0.598 103 P HA 0.206 nan 4.420 nan 0.000 0.271 103 P C -0.225 177.113 177.300 0.063 0.000 1.216 103 P CA 0.057 63.217 63.100 0.100 0.000 0.776 103 P CB 0.727 32.475 31.700 0.079 0.000 0.881 104 K N 1.015 121.413 120.400 -0.003 0.000 2.095 104 K HA 0.487 4.807 4.320 0.000 0.000 0.252 104 K C -0.618 175.929 176.600 -0.088 0.000 0.977 104 K CA -1.040 55.132 56.287 -0.192 0.000 0.900 104 K CB 1.131 33.339 32.500 -0.486 0.000 1.060 104 K HN 0.122 nan 8.250 nan 0.000 0.449 105 V N 2.923 122.737 119.914 -0.167 0.000 2.407 105 V HA 0.223 4.343 4.120 0.000 0.000 0.278 105 V C -0.858 175.120 176.094 -0.193 0.000 1.037 105 V CA -0.510 61.745 62.300 -0.075 0.000 0.900 105 V CB 0.058 31.850 31.823 -0.052 0.000 0.983 105 V HN 0.541 nan 8.190 nan 0.000 0.459 106 Y N 4.927 125.207 120.300 -0.035 0.000 2.496 106 Y HA 0.742 5.292 4.550 0.000 0.000 0.331 106 Y C 0.418 176.312 175.900 -0.011 0.000 1.140 106 Y CA -0.780 57.301 58.100 -0.031 0.000 1.166 106 Y CB 1.856 40.295 38.460 -0.035 0.000 1.249 106 Y HN 0.612 nan 8.280 nan 0.000 0.479 107 I N -2.225 118.442 120.570 0.162 0.000 3.002 107 I HA 0.563 4.733 4.170 0.000 0.000 0.310 107 I C 0.387 176.579 176.117 0.125 0.000 1.087 107 I CA -0.809 60.562 61.300 0.118 0.000 1.017 107 I CB 2.496 40.550 38.000 0.090 0.000 1.226 107 I HN 0.654 nan 8.210 nan 0.000 0.443 108 T N -0.710 113.902 114.554 0.096 0.000 3.022 108 T HA 0.627 4.977 4.350 0.000 0.000 0.250 108 T C 0.637 175.375 174.700 0.065 0.000 1.060 108 T CA 0.230 62.372 62.100 0.071 0.000 1.013 108 T CB 0.090 68.984 68.868 0.045 0.000 0.982 108 T HN 1.228 nan 8.240 nan 0.000 0.508 109 G N 0.419 109.272 108.800 0.089 0.000 2.340 109 G HA2 0.508 4.468 3.960 0.000 0.000 0.299 109 G HA3 0.508 4.468 3.960 0.000 0.000 0.299 109 G C -2.147 172.846 174.900 0.155 0.000 1.291 109 G CA -0.676 44.469 45.100 0.075 0.000 0.841 109 G HN 0.602 nan 8.290 nan 0.000 0.500 110 Y N -1.304 118.996 120.300 -0.000 0.000 2.625 110 Y HA 0.891 5.442 4.550 0.000 0.000 0.338 110 Y C -0.865 174.983 175.900 -0.086 0.000 1.123 110 Y CA -1.520 56.554 58.100 -0.043 0.000 1.046 110 Y CB 2.120 40.568 38.460 -0.021 0.000 1.299 110 Y HN 0.690 nan 8.280 nan 0.000 0.464 111 K N 1.305 121.599 120.400 -0.177 0.000 2.378 111 K HA 0.497 4.817 4.320 0.000 0.000 0.252 111 K C -2.251 174.245 176.600 -0.172 0.000 0.931 111 K CA -0.642 55.416 56.287 -0.381 0.000 0.794 111 K CB 1.031 32.944 32.500 -0.978 0.000 1.181 111 K HN 0.655 nan 8.250 nan 0.000 0.425 112 Y N 2.479 122.676 120.300 -0.171 0.000 2.436 112 Y HA 0.181 4.731 4.550 0.000 0.000 0.336 112 Y C 0.064 175.810 175.900 -0.257 0.000 1.049 112 Y CA -0.532 57.403 58.100 -0.275 0.000 1.294 112 Y CB 0.939 39.300 38.460 -0.164 0.000 1.179 112 Y HN 0.206 nan 8.280 nan 0.000 0.520 113 V N 7.085 126.909 119.914 -0.149 0.000 2.508 113 V HA 0.118 4.238 4.120 0.000 0.000 0.281 113 V C -1.935 174.141 176.094 -0.030 0.000 1.041 113 V CA -1.955 60.349 62.300 0.007 0.000 1.016 113 V CB 0.365 32.214 31.823 0.043 0.000 0.984 113 V HN 0.621 nan 8.190 nan 0.000 0.478 114 P HA 0.099 nan 4.420 nan 0.000 0.258 114 P C -0.046 177.239 177.300 -0.025 0.000 1.172 114 P CA 0.394 63.489 63.100 -0.009 0.000 0.762 114 P CB 0.264 31.959 31.700 -0.009 0.000 0.764 115 A N 4.128 126.941 122.820 -0.012 0.000 2.366 115 A HA 0.214 4.535 4.320 0.000 0.000 0.249 115 A C 0.788 178.383 177.584 0.020 0.000 1.084 115 A CA -0.287 51.752 52.037 0.003 0.000 0.794 115 A CB -0.266 18.748 19.000 0.022 0.000 1.034 115 A HN 0.699 nan 8.150 nan 0.000 0.491 116 N N -0.075 118.666 118.700 0.068 0.000 2.740 116 N HA -0.167 4.573 4.740 0.000 0.000 0.248 116 N C -0.916 174.630 175.510 0.059 0.000 1.062 116 N CA 1.760 54.880 53.050 0.117 0.000 0.704 116 N CB -0.845 37.693 38.487 0.086 0.000 0.968 116 N HN 0.824 nan 8.380 nan 0.000 0.547 117 D N -0.643 119.711 120.400 -0.077 0.000 2.470 117 D HA 0.158 4.798 4.640 0.000 0.000 0.233 117 D C 0.827 176.841 176.300 -0.477 0.000 1.372 117 D CA -0.503 53.390 54.000 -0.180 0.000 0.994 117 D CB 0.964 41.699 40.800 -0.108 0.000 1.377 117 D HN 0.135 nan 8.370 nan 0.000 0.586 118 E N 2.747 122.586 120.200 -0.602 0.000 2.048 118 E HA -0.275 4.075 4.350 0.000 0.000 0.202 118 E C 1.584 177.904 176.600 -0.466 0.000 1.021 118 E CA 1.345 57.274 56.400 -0.785 0.000 0.825 118 E CB 0.087 29.616 29.700 -0.284 0.000 0.756 118 E HN 0.587 nan 8.360 nan 0.000 0.454 119 I N 0.847 121.251 120.570 -0.276 0.000 2.286 119 I HA -0.207 3.963 4.170 0.000 0.000 0.248 119 I C 2.206 178.211 176.117 -0.187 0.000 1.115 119 I CA 1.334 62.509 61.300 -0.208 0.000 1.392 119 I CB -0.241 37.679 38.000 -0.134 0.000 1.065 119 I HN 0.033 nan 8.210 nan 0.000 0.418 120 S N 0.287 115.885 115.700 -0.171 0.000 2.368 120 S HA -0.161 4.310 4.470 0.000 0.000 0.225 120 S C 1.839 176.372 174.600 -0.112 0.000 1.030 120 S CA 1.557 59.691 58.200 -0.110 0.000 0.999 120 S CB -0.603 62.549 63.200 -0.080 0.000 0.844 120 S HN 0.470 nan 8.310 nan 0.000 0.459 121 L N 2.123 123.230 121.223 -0.193 0.000 2.005 121 L HA -0.014 4.327 4.340 0.000 0.000 0.207 121 L C 1.910 178.697 176.870 -0.140 0.000 1.072 121 L CA 1.550 56.304 54.840 -0.143 0.000 0.744 121 L CB -0.756 41.183 42.059 -0.200 0.000 0.895 121 L HN 0.169 nan 8.230 nan 0.000 0.433 122 I N -0.231 120.185 120.570 -0.256 0.000 2.118 122 I HA -0.359 3.811 4.170 0.000 0.000 0.241 122 I C 2.570 178.531 176.117 -0.261 0.000 1.070 122 I CA 1.620 62.673 61.300 -0.411 0.000 1.327 122 I CB -1.447 36.214 38.000 -0.566 0.000 1.034 122 I HN 0.488 nan 8.210 nan 0.000 0.405 123 Q N 0.169 119.867 119.800 -0.171 0.000 2.170 123 Q HA -0.141 4.200 4.340 0.000 0.000 0.203 123 Q C 2.383 178.343 176.000 -0.067 0.000 0.976 123 Q CA 1.651 57.404 55.803 -0.083 0.000 0.858 123 Q CB -0.185 28.512 28.738 -0.069 0.000 0.907 123 Q HN 0.581 nan 8.270 nan 0.000 0.433 124 A N 1.169 123.936 122.820 -0.089 0.000 1.858 124 A HA -0.169 4.151 4.320 0.000 0.000 0.216 124 A C 2.034 179.554 177.584 -0.106 0.000 1.190 124 A CA 1.152 53.075 52.037 -0.192 0.000 0.617 124 A CB -0.632 18.323 19.000 -0.074 0.000 0.827 124 A HN 0.299 nan 8.150 nan 0.000 0.443 125 I N -0.011 120.598 120.570 0.065 0.000 2.361 125 I HA -0.280 3.890 4.170 0.000 0.000 0.251 125 I C 2.842 179.237 176.117 0.463 0.000 1.133 125 I CA 0.973 62.433 61.300 0.267 0.000 1.413 125 I CB -0.316 37.915 38.000 0.384 0.000 1.073 125 I HN 0.356 nan 8.210 nan 0.000 0.424 126 A N 0.964 124.017 122.820 0.389 0.000 2.019 126 A HA -0.203 4.117 4.320 0.000 0.000 0.219 126 A C 1.949 179.761 177.584 0.380 0.000 1.164 126 A CA 2.020 54.272 52.037 0.358 0.000 0.644 126 A CB -0.835 18.320 19.000 0.258 0.000 0.805 126 A HN 0.532 nan 8.150 nan 0.000 0.449 127 N N -0.805 118.042 118.700 0.245 0.000 2.395 127 N HA 0.057 4.797 4.740 0.000 0.000 0.175 127 N C 0.333 175.884 175.510 0.068 0.000 1.029 127 N CA 0.852 54.003 53.050 0.167 0.000 0.897 127 N CB 0.129 38.565 38.487 -0.084 0.000 0.991 127 N HN 0.791 nan 8.380 nan 0.000 0.441 128 Q N -1.265 118.485 119.800 -0.084 0.000 2.848 128 Q HA 0.291 4.632 4.340 0.000 0.000 0.288 128 Q C -3.414 172.335 176.000 -0.419 0.000 0.907 128 Q CA -1.582 53.837 55.803 -0.641 0.000 0.792 128 Q CB 1.130 29.603 28.738 -0.441 0.000 1.534 128 Q HN -0.230 nan 8.270 nan 0.000 0.419 129 P HA 0.151 nan 4.420 nan 0.000 0.268 129 P C -0.896 176.389 177.300 -0.024 0.000 1.205 129 P CA -0.087 62.922 63.100 -0.153 0.000 0.771 129 P CB 0.696 32.306 31.700 -0.149 0.000 0.858 130 V N 2.182 122.140 119.914 0.074 0.000 2.680 130 V HA 0.330 4.450 4.120 0.000 0.000 0.309 130 V C 0.297 176.467 176.094 0.127 0.000 1.052 130 V CA -0.621 61.763 62.300 0.140 0.000 0.908 130 V CB 1.939 33.858 31.823 0.160 0.000 1.001 130 V HN 0.492 nan 8.190 nan 0.000 0.431 131 S N 3.639 119.428 115.700 0.149 0.000 2.481 131 S HA 0.524 4.994 4.470 0.000 0.000 0.276 131 S C -0.413 174.271 174.600 0.140 0.000 1.247 131 S CA -0.330 57.940 58.200 0.117 0.000 1.053 131 S CB 0.274 63.545 63.200 0.119 0.000 0.925 131 S HN 1.044 nan 8.310 nan 0.000 0.491 132 V N 3.403 123.368 119.914 0.086 0.000 3.141 132 V HA 0.962 5.082 4.120 0.000 0.000 0.312 132 V C -0.263 175.847 176.094 0.026 0.000 1.157 132 V CA -0.667 61.683 62.300 0.084 0.000 1.041 132 V CB 1.512 33.396 31.823 0.102 0.000 1.071 132 V HN 0.854 nan 8.190 nan 0.000 0.441 133 V N -0.554 119.378 119.914 0.029 0.000 2.960 133 V HA 1.046 5.166 4.120 0.000 0.000 0.315 133 V C -0.148 175.922 176.094 -0.041 0.000 1.087 133 V CA 0.221 62.508 62.300 -0.022 0.000 0.982 133 V CB 1.528 33.361 31.823 0.017 0.000 1.039 133 V HN 1.655 nan 8.190 nan 0.000 0.437 134 T N -1.359 113.136 114.554 -0.099 0.000 2.883 134 T HA 0.476 4.827 4.350 0.000 0.000 0.301 134 T C -1.149 173.453 174.700 -0.162 0.000 1.158 134 T CA -0.432 61.582 62.100 -0.144 0.000 1.007 134 T CB 1.799 70.507 68.868 -0.267 0.000 1.186 134 T HN 0.948 nan 8.240 nan 0.000 0.499 135 D N 1.308 121.617 120.400 -0.151 0.000 2.352 135 D HA 0.240 4.880 4.640 0.000 0.000 0.245 135 D C 1.063 177.203 176.300 -0.266 0.000 1.224 135 D CA -0.279 53.643 54.000 -0.130 0.000 0.879 135 D CB 0.898 41.668 40.800 -0.049 0.000 1.057 135 D HN 0.639 nan 8.370 nan 0.000 0.491 136 S N 3.182 118.688 115.700 -0.324 0.000 2.572 136 S HA 0.120 4.590 4.470 0.000 0.000 0.228 136 S C 1.351 175.920 174.600 -0.050 0.000 0.963 136 S CA -0.431 57.467 58.200 -0.504 0.000 0.939 136 S CB 0.128 63.009 63.200 -0.532 0.000 0.804 136 S HN 0.418 nan 8.310 nan 0.000 0.480 137 R N 1.254 121.749 120.500 -0.009 0.000 2.148 137 R HA 0.138 4.479 4.340 0.000 0.000 0.223 137 R C 1.436 177.802 176.300 0.111 0.000 1.088 137 R CA 0.585 56.713 56.100 0.046 0.000 0.985 137 R CB -0.609 29.711 30.300 0.033 0.000 0.880 137 R HN 0.494 nan 8.270 nan 0.000 0.451 138 G N 0.407 109.303 108.800 0.160 0.000 2.554 138 G HA2 -0.073 3.887 3.960 0.000 0.000 0.238 138 G HA3 -0.073 3.887 3.960 0.000 0.000 0.238 138 G C 0.280 175.348 174.900 0.279 0.000 1.259 138 G CA -0.376 44.860 45.100 0.226 0.000 0.843 138 G HN 0.219 nan 8.290 nan 0.000 0.582 139 R N 1.137 121.813 120.500 0.293 0.000 2.092 139 R HA -0.089 4.252 4.340 0.000 0.000 0.231 139 R C 2.840 179.389 176.300 0.414 0.000 1.119 139 R CA 1.237 57.576 56.100 0.399 0.000 0.970 139 R CB -0.348 30.160 30.300 0.347 0.000 0.864 139 R HN 0.637 nan 8.270 nan 0.000 0.440 140 G N -0.038 108.982 108.800 0.366 0.000 2.450 140 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 140 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 140 G C 1.174 176.120 174.900 0.076 0.000 1.130 140 G CA 0.424 45.732 45.100 0.347 0.000 0.760 140 G HN 0.276 nan 8.290 nan 0.000 0.557 141 F N 0.466 120.406 119.950 -0.016 0.000 2.188 141 F HA 0.100 4.627 4.527 0.000 0.000 0.289 141 F C 2.942 178.959 175.800 0.361 0.000 1.082 141 F CA 1.035 59.026 58.000 -0.014 0.000 1.282 141 F CB 0.002 39.009 39.000 0.011 0.000 1.060 141 F HN -0.004 nan 8.300 nan 0.000 0.493 142 Q N -0.085 119.979 119.800 0.439 0.000 2.112 142 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 142 Q C 1.371 177.292 176.000 -0.131 0.000 0.987 142 Q CA 1.758 57.605 55.803 0.072 0.000 0.858 142 Q CB -0.605 27.927 28.738 -0.344 0.000 0.905 142 Q HN 0.480 nan 8.270 nan 0.000 0.420 143 F N -1.295 118.822 119.950 0.279 0.000 2.708 143 F HA 0.146 4.673 4.527 0.000 0.000 0.300 143 F C 0.200 175.989 175.800 -0.018 0.000 1.118 143 F CA -1.096 56.988 58.000 0.140 0.000 1.307 143 F CB -0.336 38.706 39.000 0.069 0.000 0.986 143 F HN -0.047 nan 8.300 nan 0.000 0.522 144 Y N 1.343 121.550 120.300 -0.155 0.000 2.717 144 Y HA 0.102 4.652 4.550 0.000 0.000 0.330 144 Y C 0.887 176.348 175.900 -0.731 0.000 1.217 144 Y CA 0.325 58.111 58.100 -0.522 0.000 1.506 144 Y CB 0.583 38.534 38.460 -0.849 0.000 1.268 144 Y HN -0.124 nan 8.280 nan 0.000 0.561 145 K N 3.663 123.445 120.400 -1.030 0.000 2.533 145 K HA 0.484 4.804 4.320 0.000 0.000 0.202 145 K C -0.193 175.860 176.600 -0.911 0.000 1.096 145 K CA 0.174 55.965 56.287 -0.827 0.000 1.056 145 K CB 0.487 32.747 32.500 -0.401 0.000 0.890 145 K HN 1.264 nan 8.250 nan 0.000 0.552 146 G N -0.964 106.900 108.800 -1.560 0.000 2.317 146 G HA2 0.421 4.381 3.960 0.000 0.000 0.445 146 G HA3 0.421 4.381 3.960 0.000 0.000 0.445 146 G C -0.088 174.527 174.900 -0.474 0.000 1.486 146 G CA 0.172 44.742 45.100 -0.882 0.000 0.991 146 G HN 0.964 nan 8.290 nan 0.000 0.660 147 G N -1.221 107.513 108.800 -0.111 0.000 2.612 147 G HA2 0.290 4.250 3.960 0.000 0.000 0.686 147 G HA3 0.290 4.250 3.960 0.000 0.000 0.686 147 G C -0.309 174.706 174.900 0.192 0.000 1.274 147 G CA -0.277 44.845 45.100 0.036 0.000 0.849 147 G HN 1.483 nan 8.290 nan 0.000 0.595 148 I N 1.437 122.075 120.570 0.114 0.000 2.347 148 I HA 0.170 4.340 4.170 0.000 0.000 0.294 148 I C 0.414 176.659 176.117 0.213 0.000 1.090 148 I CA -0.387 60.989 61.300 0.127 0.000 1.314 148 I CB 0.416 38.458 38.000 0.069 0.000 1.423 148 I HN 0.489 nan 8.210 nan 0.000 0.503 149 Y N 6.903 127.274 120.300 0.118 0.000 2.465 149 Y HA 0.045 4.595 4.550 0.000 0.000 0.331 149 Y C 0.920 176.874 175.900 0.091 0.000 1.102 149 Y CA 0.147 58.315 58.100 0.113 0.000 1.358 149 Y CB 0.634 39.095 38.460 0.001 0.000 1.213 149 Y HN 0.582 nan 8.280 nan 0.000 0.525 150 E N 3.058 122.949 120.200 -0.516 0.000 2.541 150 E HA 0.352 4.702 4.350 0.000 0.000 0.219 150 E C 0.465 176.759 176.600 -0.511 0.000 0.922 150 E CA 0.335 56.514 56.400 -0.368 0.000 1.095 150 E CB 0.781 30.382 29.700 -0.165 0.000 1.112 150 E HN 0.931 nan 8.360 nan 0.000 0.516 151 G N 2.076 110.273 108.800 -1.005 0.000 2.346 151 G HA2 -0.034 3.926 3.960 0.000 0.000 0.294 151 G HA3 -0.034 3.926 3.960 0.000 0.000 0.294 151 G C -2.945 171.817 174.900 -0.229 0.000 1.294 151 G CA -1.121 43.670 45.100 -0.515 0.000 0.962 151 G HN -0.091 nan 8.290 nan 0.000 0.508 152 P HA 0.577 nan 4.420 nan 0.000 0.285 152 P C -0.086 177.294 177.300 0.133 0.000 1.259 152 P CA -0.114 63.011 63.100 0.042 0.000 0.794 152 P CB 0.839 32.577 31.700 0.063 0.000 0.940 153 c N 0.348 119.002 118.600 0.089 0.000 3.170 153 c HA 0.872 5.442 4.570 0.000 0.000 0.319 153 c C 0.662 174.787 174.090 0.058 0.000 1.260 153 c CA -0.544 55.860 56.329 0.124 0.000 1.374 153 c CB 1.574 44.208 42.510 0.206 0.000 1.739 153 c HN 0.665 nan 8.230 nan 0.000 0.479 154 G N 0.728 109.558 108.800 0.050 0.000 2.508 154 G HA2 0.538 4.498 3.960 0.000 0.000 0.278 154 G HA3 0.538 4.498 3.960 0.000 0.000 0.278 154 G C 0.654 175.560 174.900 0.011 0.000 1.389 154 G CA 0.408 45.523 45.100 0.026 0.000 1.050 154 G HN 1.627 nan 8.290 nan 0.000 0.522 155 T N -2.802 111.756 114.554 0.007 0.000 3.145 155 T HA 0.138 4.488 4.350 0.000 0.000 0.281 155 T C 0.571 175.274 174.700 0.006 0.000 1.003 155 T CA -0.407 61.693 62.100 -0.000 0.000 0.901 155 T CB 0.005 68.873 68.868 0.001 0.000 1.112 155 T HN 0.289 nan 8.240 nan 0.000 0.535 156 N N 4.214 122.918 118.700 0.007 0.000 2.895 156 N HA 0.103 4.843 4.740 0.000 0.000 0.277 156 N C 0.097 175.609 175.510 0.004 0.000 1.185 156 N CA -0.021 53.036 53.050 0.011 0.000 1.106 156 N CB 0.032 38.528 38.487 0.014 0.000 1.422 156 N HN 0.577 nan 8.380 nan 0.000 0.521 157 T N -0.528 114.029 114.554 0.005 0.000 2.928 157 T HA 0.083 4.433 4.350 0.000 0.000 0.305 157 T C 0.470 175.175 174.700 0.007 0.000 1.035 157 T CA -0.341 61.756 62.100 -0.005 0.000 1.145 157 T CB 0.877 69.750 68.868 0.007 0.000 0.963 157 T HN 0.484 nan 8.240 nan 0.000 0.545 158 D N -0.045 120.358 120.400 0.005 0.000 2.530 158 D HA 0.059 4.699 4.640 0.000 0.000 0.253 158 D C -0.239 176.118 176.300 0.095 0.000 1.338 158 D CA -0.247 53.772 54.000 0.032 0.000 0.806 158 D CB -0.270 40.541 40.800 0.018 0.000 1.160 158 D HN 0.710 nan 8.370 nan 0.000 0.514 159 H N 0.668 119.691 119.070 -0.079 0.000 3.017 159 H HA 0.686 5.242 4.556 0.000 0.000 0.340 159 H C -1.563 173.704 175.328 -0.102 0.000 1.014 159 H CA -0.553 55.437 56.048 -0.098 0.000 1.341 159 H CB 1.705 31.354 29.762 -0.188 0.000 1.739 159 H HN 0.121 nan 8.280 nan 0.000 0.506 160 A N 4.724 127.336 122.820 -0.347 0.000 2.274 160 A HA 0.682 5.002 4.320 0.000 0.000 0.309 160 A C -0.352 176.946 177.584 -0.477 0.000 1.226 160 A CA 0.160 52.023 52.037 -0.290 0.000 0.853 160 A CB -0.008 18.946 19.000 -0.077 0.000 1.146 160 A HN 0.722 nan 8.150 nan 0.000 0.518 161 V N -0.192 119.519 119.914 -0.339 0.000 3.105 161 V HA 0.885 5.005 4.120 0.000 0.000 0.311 161 V C -0.287 175.742 176.094 -0.108 0.000 1.282 161 V CA -0.731 61.392 62.300 -0.294 0.000 1.065 161 V CB 1.464 33.105 31.823 -0.303 0.000 1.136 161 V HN 0.663 nan 8.190 nan 0.000 0.469 162 T N 1.508 116.031 114.554 -0.052 0.000 2.906 162 T HA 0.740 5.090 4.350 0.000 0.000 0.302 162 T C -0.194 174.564 174.700 0.096 0.000 1.002 162 T CA 0.285 62.399 62.100 0.024 0.000 0.988 162 T CB 1.023 69.900 68.868 0.016 0.000 0.972 162 T HN 1.297 nan 8.240 nan 0.000 0.447 163 A N 2.778 125.673 122.820 0.126 0.000 2.410 163 A HA 0.443 4.763 4.320 0.000 0.000 0.292 163 A C 1.334 179.048 177.584 0.217 0.000 1.232 163 A CA -0.477 51.671 52.037 0.187 0.000 0.893 163 A CB -0.332 18.783 19.000 0.192 0.000 1.131 163 A HN 1.013 nan 8.150 nan 0.000 0.530 164 V N 0.868 120.940 119.914 0.264 0.000 3.578 164 V HA 0.637 4.757 4.120 0.000 0.000 0.290 164 V C 0.659 176.973 176.094 0.366 0.000 1.376 164 V CA 0.579 63.074 62.300 0.324 0.000 1.083 164 V CB -0.803 31.206 31.823 0.310 0.000 0.911 164 V HN 1.359 nan 8.190 nan 0.000 0.433 165 G N -0.074 108.893 108.800 0.278 0.000 2.340 165 G HA2 0.583 4.543 3.960 0.000 0.000 0.299 165 G HA3 0.583 4.543 3.960 0.000 0.000 0.299 165 G C -1.685 173.318 174.900 0.172 0.000 1.291 165 G CA -0.170 45.000 45.100 0.117 0.000 0.841 165 G HN 0.920 nan 8.290 nan 0.000 0.500 166 Y N -2.395 117.882 120.300 -0.038 0.000 2.624 166 Y HA 0.825 5.375 4.550 0.000 0.000 0.334 166 Y C 0.186 175.800 175.900 -0.476 0.000 1.155 166 Y CA -0.758 57.218 58.100 -0.207 0.000 1.046 166 Y CB 1.029 39.411 38.460 -0.130 0.000 1.316 166 Y HN 1.185 nan 8.280 nan 0.000 0.457 167 G N -0.078 108.195 108.800 -0.880 0.000 3.108 167 G HA2 0.504 4.465 3.960 0.000 0.000 0.268 167 G HA3 0.504 4.465 3.960 0.000 0.000 0.268 167 G C 0.376 175.089 174.900 -0.310 0.000 1.361 167 G CA -0.527 44.104 45.100 -0.782 0.000 1.047 167 G HN 0.995 nan 8.290 nan 0.000 0.540 168 K N -1.261 119.058 120.400 -0.136 0.000 2.103 168 K HA -0.032 4.288 4.320 0.000 0.000 0.207 168 K C 2.174 178.773 176.600 -0.001 0.000 1.048 168 K CA 2.632 58.908 56.287 -0.020 0.000 0.930 168 K CB -1.096 31.417 32.500 0.021 0.000 0.716 168 K HN 1.059 nan 8.250 nan 0.000 0.444 169 T N -3.530 111.048 114.554 0.039 0.000 3.084 169 T HA 0.399 4.749 4.350 0.000 0.000 0.270 169 T C 0.179 175.012 174.700 0.221 0.000 1.008 169 T CA 0.051 62.231 62.100 0.133 0.000 0.900 169 T CB -0.638 68.337 68.868 0.179 0.000 1.084 169 T HN 0.706 nan 8.240 nan 0.000 0.538 170 Y N -0.381 119.995 120.300 0.126 0.000 2.638 170 Y HA 0.753 5.304 4.550 0.000 0.000 0.335 170 Y C -1.993 174.020 175.900 0.189 0.000 1.155 170 Y CA -2.250 55.934 58.100 0.140 0.000 1.046 170 Y CB 1.041 39.574 38.460 0.122 0.000 1.303 170 Y HN -0.059 nan 8.280 nan 0.000 0.460 171 L N 3.276 124.724 121.223 0.376 0.000 2.307 171 L HA 0.506 4.846 4.340 0.000 0.000 0.284 171 L C -0.924 176.210 176.870 0.440 0.000 1.023 171 L CA -1.052 53.993 54.840 0.342 0.000 0.810 171 L CB 1.674 43.904 42.059 0.285 0.000 1.231 171 L HN 0.644 nan 8.230 nan 0.000 0.423 172 L N 4.861 126.330 121.223 0.410 0.000 2.260 172 L HA 0.506 4.846 4.340 0.000 0.000 0.289 172 L C -0.764 176.296 176.870 0.317 0.000 1.057 172 L CA -0.134 54.929 54.840 0.372 0.000 0.811 172 L CB 1.175 43.426 42.059 0.320 0.000 1.184 172 L HN 0.518 nan 8.230 nan 0.000 0.429 173 L N 4.998 126.413 121.223 0.320 0.000 2.362 173 L HA 0.518 4.858 4.340 0.000 0.000 0.275 173 L C -0.595 176.462 176.870 0.312 0.000 0.998 173 L CA -0.405 54.599 54.840 0.272 0.000 0.820 173 L CB 1.382 43.560 42.059 0.198 0.000 1.270 173 L HN 0.639 nan 8.230 nan 0.000 0.415 174 K N 3.860 124.379 120.400 0.198 0.000 2.284 174 K HA 0.240 4.560 4.320 0.000 0.000 0.287 174 K C -0.520 175.955 176.600 -0.207 0.000 1.081 174 K CA -0.367 55.856 56.287 -0.106 0.000 0.910 174 K CB 0.331 32.827 32.500 -0.006 0.000 1.088 174 K HN 0.756 nan 8.250 nan 0.000 0.478 175 N N 0.841 119.357 118.700 -0.307 0.000 2.476 175 N HA 0.132 4.873 4.740 0.000 0.000 0.275 175 N C -0.398 174.848 175.510 -0.441 0.000 1.190 175 N CA -0.380 52.391 53.050 -0.465 0.000 0.977 175 N CB 1.385 39.423 38.487 -0.748 0.000 1.200 175 N HN 0.506 nan 8.380 nan 0.000 0.515 176 S N 0.098 115.466 115.700 -0.555 0.000 2.526 176 S HA 0.242 4.712 4.470 0.000 0.000 0.245 176 S C -0.232 174.191 174.600 -0.295 0.000 1.103 176 S CA -0.651 57.277 58.200 -0.455 0.000 1.095 176 S CB -0.432 62.384 63.200 -0.641 0.000 0.826 176 S HN 0.533 nan 8.310 nan 0.000 0.468 177 W N 2.324 123.404 121.300 -0.367 0.000 3.067 177 W HA 0.589 5.249 4.660 0.000 0.000 0.417 177 W C 1.117 177.541 176.519 -0.159 0.000 1.029 177 W CA -0.579 56.570 57.345 -0.328 0.000 1.992 177 W CB -0.650 28.508 29.460 -0.503 0.000 1.122 177 W HN 0.668 nan 8.180 nan 0.000 0.681 178 G N 1.905 110.737 108.800 0.053 0.000 2.781 178 G HA2 -0.222 3.739 3.960 0.000 0.000 0.683 178 G HA3 -0.222 3.739 3.960 0.000 0.000 0.683 178 G C -1.371 173.594 174.900 0.107 0.000 1.390 178 G CA -0.447 44.690 45.100 0.060 0.000 0.850 178 G HN -0.098 nan 8.290 nan 0.000 0.557 179 P HA 0.027 nan 4.420 nan 0.000 0.241 179 P C 0.953 178.326 177.300 0.123 0.000 1.191 179 P CA 0.716 63.878 63.100 0.104 0.000 0.771 179 P CB 0.087 31.837 31.700 0.083 0.000 0.929 180 N N -1.308 117.471 118.700 0.133 0.000 2.398 180 N HA -0.031 4.709 4.740 0.000 0.000 0.188 180 N C -0.008 175.605 175.510 0.172 0.000 1.122 180 N CA 0.145 53.265 53.050 0.117 0.000 0.866 180 N CB -0.032 38.509 38.487 0.089 0.000 0.970 180 N HN 0.298 nan 8.380 nan 0.000 0.462 181 W N 1.488 122.814 121.300 0.044 0.000 2.496 181 W HA 0.477 5.137 4.660 0.000 0.000 0.327 181 W C 1.011 177.564 176.519 0.057 0.000 1.086 181 W CA 0.583 57.968 57.345 0.066 0.000 1.222 181 W CB 0.717 30.268 29.460 0.151 0.000 1.304 181 W HN 0.245 nan 8.180 nan 0.000 0.547 182 G N 3.652 112.000 108.800 -0.753 0.000 2.547 182 G HA2 -0.328 3.633 3.960 0.000 0.000 0.271 182 G HA3 -0.328 3.633 3.960 0.000 0.000 0.271 182 G C -0.462 174.264 174.900 -0.290 0.000 1.209 182 G CA 0.191 44.861 45.100 -0.715 0.000 0.959 182 G HN 0.669 nan 8.290 nan 0.000 0.563 183 E N 1.823 121.996 120.200 -0.046 0.000 2.026 183 E HA 0.451 4.801 4.350 0.000 0.000 0.253 183 E C 0.138 176.843 176.600 0.176 0.000 1.056 183 E CA -0.083 56.335 56.400 0.029 0.000 0.927 183 E CB 0.164 29.897 29.700 0.056 0.000 1.172 183 E HN 0.528 nan 8.360 nan 0.000 0.445 184 K N 1.136 121.611 120.400 0.124 0.000 3.016 184 K HA -0.284 4.036 4.320 0.000 0.000 0.262 184 K C 0.725 177.460 176.600 0.226 0.000 1.043 184 K CA 0.440 56.835 56.287 0.179 0.000 0.761 184 K CB -1.615 31.002 32.500 0.195 0.000 1.230 184 K HN 0.901 nan 8.250 nan 0.000 0.485 185 G N -1.661 107.257 108.800 0.196 0.000 2.176 185 G HA2 -0.311 3.649 3.960 0.000 0.000 0.232 185 G HA3 -0.311 3.649 3.960 0.000 0.000 0.232 185 G C -0.254 174.641 174.900 -0.007 0.000 0.986 185 G CA 0.207 45.376 45.100 0.114 0.000 0.643 185 G HN 0.281 nan 8.290 nan 0.000 0.522 186 Y N -0.463 119.983 120.300 0.244 0.000 2.528 186 Y HA 0.790 5.340 4.550 0.000 0.000 0.335 186 Y C 0.420 176.450 175.900 0.217 0.000 1.093 186 Y CA -1.026 57.205 58.100 0.218 0.000 1.134 186 Y CB 1.795 40.333 38.460 0.130 0.000 1.253 186 Y HN 0.240 nan 8.280 nan 0.000 0.478 187 I N 1.943 122.702 120.570 0.315 0.000 2.545 187 I HA 0.526 4.696 4.170 0.000 0.000 0.292 187 I C -1.160 175.018 176.117 0.103 0.000 1.040 187 I CA -0.930 60.380 61.300 0.016 0.000 1.068 187 I CB 1.293 39.059 38.000 -0.389 0.000 1.251 187 I HN 0.615 nan 8.210 nan 0.000 0.424 188 R N 7.540 128.082 120.500 0.070 0.000 2.229 188 R HA 0.588 4.929 4.340 0.000 0.000 0.332 188 R C -1.054 175.324 176.300 0.130 0.000 0.989 188 R CA -0.467 55.680 56.100 0.079 0.000 0.842 188 R CB 1.305 31.463 30.300 -0.236 0.000 1.119 188 R HN 0.552 nan 8.270 nan 0.000 0.456 189 I N 2.618 123.320 120.570 0.219 0.000 2.412 189 I HA 0.192 4.362 4.170 0.000 0.000 0.296 189 I C 0.176 176.429 176.117 0.225 0.000 0.987 189 I CA -1.141 60.292 61.300 0.223 0.000 1.180 189 I CB 1.700 39.833 38.000 0.221 0.000 1.340 189 I HN 0.301 nan 8.210 nan 0.000 0.455 190 K N 5.456 125.950 120.400 0.157 0.000 2.530 190 K HA -0.024 4.296 4.320 0.000 0.000 0.280 190 K C -0.208 176.460 176.600 0.112 0.000 1.004 190 K CA 0.571 56.934 56.287 0.127 0.000 1.071 190 K CB 0.292 32.818 32.500 0.044 0.000 0.876 190 K HN 0.383 nan 8.250 nan 0.000 0.487 191 R N 3.223 123.812 120.500 0.149 0.000 2.291 191 R HA 0.210 4.550 4.340 0.000 0.000 0.333 191 R C -0.328 176.050 176.300 0.130 0.000 1.082 191 R CA -0.161 56.041 56.100 0.170 0.000 0.948 191 R CB 0.551 30.941 30.300 0.149 0.000 1.009 191 R HN 0.717 nan 8.270 nan 0.000 0.460 192 A N 2.530 125.399 122.820 0.082 0.000 2.445 192 A HA 0.165 4.485 4.320 0.000 0.000 0.242 192 A C 0.245 177.965 177.584 0.227 0.000 1.075 192 A CA -0.395 51.690 52.037 0.081 0.000 0.777 192 A CB 0.476 19.437 19.000 -0.065 0.000 1.013 192 A HN 0.745 nan 8.150 nan 0.000 0.493 193 S N 1.818 117.598 115.700 0.133 0.000 2.513 193 S HA 0.636 5.107 4.470 0.000 0.000 0.276 193 S C 0.804 175.465 174.600 0.102 0.000 1.254 193 S CA 0.128 58.389 58.200 0.102 0.000 1.053 193 S CB 0.574 63.808 63.200 0.055 0.000 0.958 193 S HN 2.640 nan 8.310 nan 0.000 0.491 194 G N 3.306 112.143 108.800 0.062 0.000 2.528 194 G HA2 -0.249 3.711 3.960 0.000 0.000 0.262 194 G HA3 -0.249 3.711 3.960 0.000 0.000 0.262 194 G C -0.564 174.364 174.900 0.046 0.000 1.200 194 G CA -0.448 44.669 45.100 0.029 0.000 0.951 194 G HN 0.964 nan 8.290 nan 0.000 0.566 195 R N 1.133 121.657 120.500 0.041 0.000 2.248 195 R HA 0.548 4.888 4.340 0.000 0.000 0.328 195 R C 0.437 176.793 176.300 0.094 0.000 1.067 195 R CA 0.665 56.797 56.100 0.053 0.000 0.924 195 R CB 0.821 31.137 30.300 0.028 0.000 1.013 195 R HN 1.236 nan 8.270 nan 0.000 0.454 196 S N 0.868 116.663 115.700 0.159 0.000 2.643 196 S HA 0.150 4.620 4.470 0.000 0.000 0.266 196 S C 0.076 174.790 174.600 0.190 0.000 1.130 196 S CA -1.097 57.188 58.200 0.142 0.000 0.817 196 S CB 1.252 64.515 63.200 0.105 0.000 1.107 196 S HN 0.560 nan 8.310 nan 0.000 0.471 197 K N 0.531 120.983 120.400 0.088 0.000 2.362 197 K HA 0.329 4.650 4.320 0.000 0.000 0.200 197 K C 1.080 177.643 176.600 -0.062 0.000 1.046 197 K CA 0.860 57.182 56.287 0.059 0.000 0.952 197 K CB -0.765 31.749 32.500 0.023 0.000 0.753 197 K HN 1.309 nan 8.250 nan 0.000 0.466 198 G N 0.896 109.559 108.800 -0.228 0.000 2.730 198 G HA2 -0.213 3.747 3.960 0.000 0.000 0.686 198 G HA3 -0.213 3.747 3.960 0.000 0.000 0.686 198 G C -0.434 174.232 174.900 -0.390 0.000 1.343 198 G CA -0.763 43.897 45.100 -0.733 0.000 0.826 198 G HN 0.077 nan 8.290 nan 0.000 0.582 199 T N 0.321 114.653 114.554 -0.370 0.000 2.831 199 T HA 0.312 4.662 4.350 0.000 0.000 0.291 199 T C 1.524 176.167 174.700 -0.096 0.000 0.981 199 T CA 1.063 63.062 62.100 -0.167 0.000 1.174 199 T CB -0.088 68.714 68.868 -0.109 0.000 0.929 199 T HN 2.011 nan 8.240 nan 0.000 0.532 200 c N 2.098 120.673 118.600 -0.041 0.000 4.297 200 c HA -0.132 4.438 4.570 0.000 0.000 0.290 200 c C 1.875 175.939 174.090 -0.043 0.000 1.444 200 c CA 0.557 56.881 56.329 -0.008 0.000 1.982 200 c CB -2.572 39.970 42.510 0.054 0.000 1.276 200 c HN 1.722 nan 8.230 nan 0.000 0.797 201 G N -1.236 107.523 108.800 -0.067 0.000 2.147 201 G HA2 -0.170 3.790 3.960 0.000 0.000 0.244 201 G HA3 -0.170 3.790 3.960 0.000 0.000 0.244 201 G C 0.492 175.372 174.900 -0.033 0.000 1.005 201 G CA 0.531 45.604 45.100 -0.045 0.000 0.713 201 G HN 1.495 nan 8.290 nan 0.000 0.515 202 V N -0.568 119.296 119.914 -0.085 0.000 2.970 202 V HA 0.053 4.173 4.120 0.000 0.000 0.260 202 V C 1.921 178.114 176.094 0.165 0.000 1.100 202 V CA 1.988 64.287 62.300 -0.002 0.000 1.122 202 V CB -0.411 31.406 31.823 -0.010 0.000 0.721 202 V HN 0.675 nan 8.190 nan 0.000 0.483 203 Y N -0.197 120.117 120.300 0.023 0.000 2.466 203 Y HA -0.006 4.544 4.550 0.000 0.000 0.272 203 Y C 2.460 178.362 175.900 0.004 0.000 1.169 203 Y CA 0.317 58.425 58.100 0.012 0.000 1.285 203 Y CB 0.079 38.544 38.460 0.009 0.000 1.078 203 Y HN 0.483 nan 8.280 nan 0.000 0.523 204 T N -3.212 111.430 114.554 0.146 0.000 2.942 204 T HA -0.043 4.307 4.350 0.000 0.000 0.265 204 T C 0.855 175.593 174.700 0.063 0.000 1.062 204 T CA 0.681 62.836 62.100 0.092 0.000 1.139 204 T CB 0.126 69.035 68.868 0.069 0.000 0.883 204 T HN 0.054 nan 8.240 nan 0.000 0.468 205 S N 0.557 116.290 115.700 0.055 0.000 2.423 205 S HA 0.550 5.021 4.470 0.000 0.000 0.213 205 S C -1.291 173.310 174.600 0.001 0.000 1.131 205 S CA -0.709 57.508 58.200 0.028 0.000 1.155 205 S CB 0.523 63.812 63.200 0.148 0.000 1.202 205 S HN 0.397 nan 8.310 nan 0.000 0.441 206 S N 3.537 119.102 115.700 -0.226 0.000 2.513 206 S HA 0.861 5.331 4.470 0.000 0.000 0.299 206 S C -1.261 173.072 174.600 -0.446 0.000 1.087 206 S CA -0.500 57.620 58.200 -0.133 0.000 1.012 206 S CB 0.986 64.183 63.200 -0.005 0.000 1.044 206 S HN 0.584 nan 8.310 nan 0.000 0.485 207 F N 1.760 121.732 119.950 0.037 0.000 2.613 207 F HA 0.705 5.232 4.527 0.000 0.000 0.310 207 F C -0.777 175.103 175.800 0.133 0.000 1.085 207 F CA -1.115 56.882 58.000 -0.006 0.000 0.945 207 F CB 1.630 40.553 39.000 -0.127 0.000 1.298 207 F HN 0.658 nan 8.300 nan 0.000 0.455 208 F N 0.734 120.834 119.950 0.251 0.000 2.588 208 F HA 0.859 5.386 4.527 0.000 0.000 0.310 208 F C -3.272 172.636 175.800 0.181 0.000 1.082 208 F CA -2.884 55.208 58.000 0.153 0.000 0.929 208 F CB 1.541 40.591 39.000 0.083 0.000 1.254 208 F HN 0.060 nan 8.300 nan 0.000 0.455 209 P HA 0.446 nan 4.420 nan 0.000 0.276 209 P C -0.914 176.541 177.300 0.259 0.000 1.244 209 P CA -0.193 63.041 63.100 0.223 0.000 0.801 209 P CB 2.202 33.983 31.700 0.134 0.000 1.006 210 I N 1.448 122.128 120.570 0.183 0.000 2.436 210 I HA 0.362 4.533 4.170 0.000 0.000 0.289 210 I C 0.540 176.722 176.117 0.109 0.000 1.010 210 I CA -0.478 60.917 61.300 0.159 0.000 1.098 210 I CB 2.062 40.138 38.000 0.128 0.000 1.266 210 I HN 0.173 nan 8.210 nan 0.000 0.434 211 K N 5.303 125.757 120.400 0.090 0.000 2.527 211 K HA 0.582 4.902 4.320 0.000 0.000 0.240 211 K C -0.235 176.398 176.600 0.054 0.000 0.989 211 K CA -0.307 56.021 56.287 0.068 0.000 0.985 211 K CB 1.090 33.623 32.500 0.055 0.000 1.221 211 K HN 0.833 nan 8.250 nan 0.000 0.458 212 G N 0.000 108.829 108.800 0.048 0.000 5.446 212 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 212 G CA 0.000 45.120 45.100 0.034 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925