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 2d03_1_H DATA FIRST_RESID 3 DATA SEQUENCE QLLEESGPGL VQPSQSLSIT cTVSGFSLTS YGVHWVRQSP GKGLEWLGVI DATA SEQUENCE WSGGSTDYNA AFISRLSISK DNSKSQVFFK MNSLQADDTA IYYcARNRGY DATA SEQUENCE SYAMDSWGQG TSVTVSSAKT TPPSVYPLAP GXXXXXXSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS TWPSETVTcN DATA SEQUENCE VAHPASSTKV DKKIVPRD 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.073 176.000 0.122 0.000 1.003 3 Q CA 0.000 55.891 55.803 0.147 0.000 1.022 3 Q CB 0.000 28.723 28.738 -0.024 0.000 1.108 4 L N 3.361 124.687 121.223 0.172 0.000 2.543 4 L HA 0.620 4.960 4.340 0.000 0.000 0.265 4 L C -2.161 174.759 176.870 0.084 0.000 0.945 4 L CA -0.515 54.381 54.840 0.094 0.000 0.869 4 L CB 1.614 43.698 42.059 0.041 0.000 1.294 4 L HN 0.710 nan 8.230 nan 0.000 0.405 5 L N 4.368 125.634 121.223 0.072 0.000 2.346 5 L HA 0.605 4.945 4.340 0.000 0.000 0.276 5 L C -0.200 176.675 176.870 0.009 0.000 1.006 5 L CA -0.104 54.749 54.840 0.022 0.000 0.817 5 L CB 1.886 43.945 42.059 0.001 0.000 1.272 5 L HN 0.555 nan 8.230 nan 0.000 0.421 6 E N 1.659 121.852 120.200 -0.012 0.000 2.265 6 E HA 0.364 4.714 4.350 0.000 0.000 0.262 6 E C -1.312 175.301 176.600 0.022 0.000 0.889 6 E CA -0.711 55.696 56.400 0.011 0.000 0.789 6 E CB 1.544 31.252 29.700 0.012 0.000 1.221 6 E HN 0.532 nan 8.360 nan 0.000 0.414 7 E N 1.111 121.336 120.200 0.043 0.000 2.331 7 E HA 0.226 4.576 4.350 0.000 0.000 0.272 7 E C -0.711 175.936 176.600 0.080 0.000 1.036 7 E CA -0.175 56.282 56.400 0.095 0.000 0.864 7 E CB 1.530 31.300 29.700 0.118 0.000 1.035 7 E HN 0.169 nan 8.360 nan 0.000 0.408 8 S N 1.840 117.601 115.700 0.101 0.000 2.733 8 S HA 0.720 5.190 4.470 0.000 0.000 0.307 8 S C -0.454 174.188 174.600 0.071 0.000 1.127 8 S CA -0.354 57.889 58.200 0.072 0.000 1.097 8 S CB 0.216 63.460 63.200 0.073 0.000 1.003 8 S HN 0.576 nan 8.310 nan 0.000 0.477 9 G N 3.485 112.310 108.800 0.041 0.000 2.658 9 G HA2 0.647 4.607 3.960 0.000 0.000 0.292 9 G HA3 0.647 4.607 3.960 0.000 0.000 0.292 9 G C -1.690 173.215 174.900 0.008 0.000 1.320 9 G CA -1.272 43.839 45.100 0.018 0.000 0.933 9 G HN 0.515 nan 8.290 nan 0.000 0.476 10 P HA 0.043 nan 4.420 nan 0.000 0.226 10 P C 1.562 178.867 177.300 0.009 0.000 1.153 10 P CA 1.515 64.618 63.100 0.004 0.000 0.777 10 P CB 0.280 31.980 31.700 0.001 0.000 0.794 11 G N 0.543 109.346 108.800 0.006 0.000 4.825 11 G HA2 -0.318 3.643 3.960 0.000 0.000 0.224 11 G HA3 -0.318 3.643 3.960 0.000 0.000 0.224 11 G C -0.187 174.738 174.900 0.040 0.000 1.356 11 G CA 0.388 45.497 45.100 0.016 0.000 0.966 11 G HN 0.560 nan 8.290 nan 0.000 0.690 12 L N 1.226 122.480 121.223 0.052 0.000 2.307 12 L HA 0.816 5.156 4.340 0.000 0.000 0.284 12 L C -0.233 176.687 176.870 0.083 0.000 1.023 12 L CA -0.927 53.972 54.840 0.099 0.000 0.810 12 L CB 2.052 44.191 42.059 0.134 0.000 1.231 12 L HN 0.485 nan 8.230 nan 0.000 0.423 13 V N 4.401 124.371 119.914 0.094 0.000 2.841 13 V HA 0.476 4.596 4.120 0.000 0.000 0.310 13 V C -0.556 175.580 176.094 0.070 0.000 1.090 13 V CA -0.799 61.538 62.300 0.062 0.000 0.930 13 V CB 2.051 33.896 31.823 0.037 0.000 1.014 13 V HN 0.741 nan 8.190 nan 0.000 0.425 14 Q N 4.515 124.341 119.800 0.045 0.000 2.235 14 Q HA 0.390 4.730 4.340 0.000 0.000 0.250 14 Q C -2.445 173.568 176.000 0.022 0.000 0.909 14 Q CA -1.813 54.008 55.803 0.030 0.000 0.910 14 Q CB 1.794 30.541 28.738 0.015 0.000 1.223 14 Q HN 0.442 nan 8.270 nan 0.000 0.432 15 P HA -0.155 nan 4.420 nan 0.000 0.267 15 P C 0.270 177.573 177.300 0.004 0.000 1.200 15 P CA 0.773 63.881 63.100 0.014 0.000 0.772 15 P CB 0.907 32.611 31.700 0.007 0.000 0.855 16 S N -0.858 114.844 115.700 0.004 0.000 2.105 16 S HA -0.179 4.291 4.470 0.000 0.000 0.242 16 S C 0.599 175.194 174.600 -0.008 0.000 1.128 16 S CA 0.753 58.950 58.200 -0.005 0.000 1.482 16 S CB -1.756 61.439 63.200 -0.009 0.000 1.865 16 S HN 0.533 nan 8.310 nan 0.000 0.577 17 Q N 2.114 121.912 119.800 -0.004 0.000 2.179 17 Q HA 0.737 5.077 4.340 0.000 0.000 0.174 17 Q C 0.672 176.663 176.000 -0.015 0.000 1.044 17 Q CA 0.391 56.188 55.803 -0.010 0.000 1.105 17 Q CB 0.920 29.655 28.738 -0.004 0.000 1.213 17 Q HN 0.917 nan 8.270 nan 0.000 0.574 18 S N -0.518 115.167 115.700 -0.025 0.000 2.648 18 S HA 0.691 5.162 4.470 0.000 0.000 0.305 18 S C -0.942 173.634 174.600 -0.040 0.000 1.094 18 S CA -0.860 57.316 58.200 -0.040 0.000 0.983 18 S CB 1.328 64.491 63.200 -0.062 0.000 1.101 18 S HN 0.369 nan 8.310 nan 0.000 0.514 19 L N 1.534 122.724 121.223 -0.055 0.000 2.325 19 L HA 0.722 5.062 4.340 0.000 0.000 0.281 19 L C -0.939 175.908 176.870 -0.040 0.000 1.004 19 L CA -0.035 54.773 54.840 -0.054 0.000 0.823 19 L CB 1.614 43.621 42.059 -0.087 0.000 1.236 19 L HN 0.786 nan 8.230 nan 0.000 0.415 20 S N 6.243 121.930 115.700 -0.022 0.000 2.454 20 S HA 0.770 5.240 4.470 0.000 0.000 0.306 20 S C -0.515 174.110 174.600 0.041 0.000 1.100 20 S CA -0.383 57.821 58.200 0.005 0.000 1.087 20 S CB 1.039 64.234 63.200 -0.008 0.000 1.019 20 S HN 0.542 nan 8.310 nan 0.000 0.480 21 I N 2.110 122.729 120.570 0.081 0.000 2.533 21 I HA 0.354 4.524 4.170 0.000 0.000 0.290 21 I C -0.463 175.754 176.117 0.168 0.000 1.056 21 I CA -0.496 60.846 61.300 0.070 0.000 1.057 21 I CB 2.507 40.473 38.000 -0.056 0.000 1.240 21 I HN 0.406 nan 8.210 nan 0.000 0.423 22 T N 4.101 118.786 114.554 0.218 0.000 2.771 22 T HA 0.228 4.578 4.350 0.000 0.000 0.281 22 T C -0.753 174.075 174.700 0.213 0.000 0.982 22 T CA -0.319 61.920 62.100 0.231 0.000 0.978 22 T CB 1.164 70.173 68.868 0.235 0.000 0.930 22 T HN 0.627 nan 8.240 nan 0.000 0.447 23 c N 4.802 123.525 118.600 0.206 0.000 2.264 23 c HA 0.636 5.206 4.570 0.000 0.000 0.324 23 c C 0.385 174.441 174.090 -0.056 0.000 1.267 23 c CA -0.292 56.092 56.329 0.091 0.000 1.618 23 c CB -1.144 41.368 42.510 0.003 0.000 2.278 23 c HN 0.913 nan 8.230 nan 0.000 0.499 24 T N 6.073 120.595 114.554 -0.053 0.000 2.767 24 T HA 0.522 4.872 4.350 0.000 0.000 0.284 24 T C -0.002 174.626 174.700 -0.121 0.000 0.973 24 T CA -0.352 61.692 62.100 -0.093 0.000 0.996 24 T CB 1.138 69.975 68.868 -0.051 0.000 0.927 24 T HN 0.931 nan 8.240 nan 0.000 0.456 25 V N 0.948 120.739 119.914 -0.205 0.000 2.769 25 V HA 0.960 5.080 4.120 0.000 0.000 0.312 25 V C -0.355 175.531 176.094 -0.347 0.000 1.058 25 V CA -0.600 61.513 62.300 -0.311 0.000 0.952 25 V CB 2.025 33.482 31.823 -0.610 0.000 1.019 25 V HN 0.817 nan 8.190 nan 0.000 0.445 26 S N 1.227 116.746 115.700 -0.303 0.000 2.569 26 S HA 0.846 5.316 4.470 0.000 0.000 0.280 26 S C 0.672 175.196 174.600 -0.126 0.000 1.111 26 S CA 0.114 58.193 58.200 -0.202 0.000 0.887 26 S CB 1.431 64.580 63.200 -0.085 0.000 1.095 26 S HN 2.356 nan 8.310 nan 0.000 0.476 27 G N 0.744 109.505 108.800 -0.064 0.000 2.176 27 G HA2 -0.198 3.762 3.960 0.000 0.000 0.253 27 G HA3 -0.198 3.762 3.960 0.000 0.000 0.253 27 G C -0.169 174.839 174.900 0.180 0.000 0.979 27 G CA 0.770 45.907 45.100 0.061 0.000 0.641 27 G HN 1.444 nan 8.290 nan 0.000 0.530 28 F N -1.360 118.574 119.950 -0.026 0.000 2.741 28 F HA 0.794 5.321 4.527 0.000 0.000 0.311 28 F C -0.545 175.292 175.800 0.062 0.000 1.149 28 F CA -0.911 57.101 58.000 0.020 0.000 0.930 28 F CB 1.032 39.974 39.000 -0.098 0.000 1.312 28 F HN 0.401 nan 8.300 nan 0.000 0.450 29 S N 1.675 117.548 115.700 0.289 0.000 2.462 29 S HA 0.479 4.949 4.470 0.000 0.000 0.294 29 S C 0.639 175.387 174.600 0.247 0.000 1.144 29 S CA -0.783 57.493 58.200 0.127 0.000 1.088 29 S CB 0.903 64.166 63.200 0.105 0.000 1.009 29 S HN 0.814 nan 8.310 nan 0.000 0.484 30 L N 3.812 125.081 121.223 0.076 0.000 2.353 30 L HA -0.048 4.292 4.340 0.000 0.000 0.220 30 L C 2.551 179.494 176.870 0.122 0.000 1.133 30 L CA 1.401 56.319 54.840 0.130 0.000 0.798 30 L CB -0.802 41.272 42.059 0.025 0.000 0.922 30 L HN 0.864 nan 8.230 nan 0.000 0.445 31 T N -6.133 108.469 114.554 0.081 0.000 3.113 31 T HA 0.022 4.372 4.350 0.000 0.000 0.256 31 T C 1.669 176.367 174.700 -0.003 0.000 1.131 31 T CA 0.804 62.929 62.100 0.042 0.000 1.074 31 T CB 0.244 69.126 68.868 0.024 0.000 0.944 31 T HN 0.124 nan 8.240 nan 0.000 0.516 32 S N -0.519 115.182 115.700 0.001 0.000 2.524 32 S HA 0.363 4.833 4.470 0.000 0.000 0.222 32 S C -0.680 173.600 174.600 -0.533 0.000 1.040 32 S CA -0.437 57.608 58.200 -0.258 0.000 0.915 32 S CB 0.189 63.220 63.200 -0.281 0.000 0.831 32 S HN 0.615 nan 8.310 nan 0.000 0.492 33 Y N 0.655 121.005 120.300 0.082 0.000 2.457 33 Y HA 0.613 5.163 4.550 0.000 0.000 0.343 33 Y C 0.616 176.563 175.900 0.080 0.000 0.994 33 Y CA -1.229 56.887 58.100 0.026 0.000 1.031 33 Y CB 1.004 39.406 38.460 -0.097 0.000 1.246 33 Y HN 0.078 nan 8.280 nan 0.000 0.449 34 G N 0.898 109.830 108.800 0.220 0.000 2.572 34 G HA2 0.483 4.444 3.960 0.000 0.000 0.261 34 G HA3 0.483 4.444 3.960 0.000 0.000 0.261 34 G C -1.232 173.636 174.900 -0.053 0.000 1.197 34 G CA -0.414 44.764 45.100 0.130 0.000 0.870 34 G HN 0.432 nan 8.290 nan 0.000 0.548 35 V N 2.041 121.833 119.914 -0.204 0.000 2.531 35 V HA 0.321 4.441 4.120 0.000 0.000 0.301 35 V C -0.500 175.345 176.094 -0.414 0.000 1.034 35 V CA -0.840 61.301 62.300 -0.265 0.000 0.865 35 V CB 1.347 33.064 31.823 -0.175 0.000 0.995 35 V HN 0.752 nan 8.190 nan 0.000 0.424 36 H N 2.279 121.151 119.070 -0.330 0.000 2.495 36 H HA 0.406 4.962 4.556 0.000 0.000 0.350 36 H C -1.346 173.687 175.328 -0.491 0.000 1.202 36 H CA -0.322 55.578 56.048 -0.247 0.000 1.322 36 H CB 1.701 31.413 29.762 -0.082 0.000 1.544 36 H HN 0.598 nan 8.280 nan 0.000 0.565 37 W N 0.785 122.029 121.300 -0.093 0.000 2.683 37 W HA 0.470 5.130 4.660 0.000 0.000 0.329 37 W C -0.971 175.431 176.519 -0.196 0.000 1.037 37 W CA -0.388 56.872 57.345 -0.141 0.000 1.232 37 W CB 1.533 30.954 29.460 -0.065 0.000 1.390 37 W HN 0.137 nan 8.180 nan 0.000 0.465 38 V N 3.811 123.782 119.914 0.095 0.000 2.925 38 V HA 0.649 4.769 4.120 0.000 0.000 0.311 38 V C -0.329 175.848 176.094 0.139 0.000 1.104 38 V CA -1.355 61.007 62.300 0.104 0.000 0.954 38 V CB 2.177 34.091 31.823 0.153 0.000 1.022 38 V HN 0.584 nan 8.190 nan 0.000 0.427 39 R N 2.476 122.980 120.500 0.007 0.000 2.888 39 R HA 0.865 5.205 4.340 0.000 0.000 0.266 39 R C -1.175 175.129 176.300 0.008 0.000 1.020 39 R CA -0.920 55.073 56.100 -0.179 0.000 0.963 39 R CB 2.363 32.220 30.300 -0.738 0.000 1.197 39 R HN 0.650 nan 8.270 nan 0.000 0.481 40 Q N 1.446 121.242 119.800 -0.007 0.000 2.263 40 Q HA 0.381 4.721 4.340 0.000 0.000 0.266 40 Q C -1.830 174.187 176.000 0.029 0.000 1.002 40 Q CA -0.529 55.322 55.803 0.079 0.000 0.790 40 Q CB 2.221 31.087 28.738 0.213 0.000 1.272 40 Q HN 0.902 nan 8.270 nan 0.000 0.435 41 S N 2.206 117.933 115.700 0.044 0.000 2.569 41 S HA 0.584 5.054 4.470 0.000 0.000 0.280 41 S C -2.446 172.192 174.600 0.064 0.000 1.111 41 S CA -1.215 57.018 58.200 0.055 0.000 0.887 41 S CB 1.808 65.045 63.200 0.062 0.000 1.095 41 S HN 0.488 nan 8.310 nan 0.000 0.476 42 P HA 0.027 nan 4.420 nan 0.000 0.215 42 P C 1.739 179.075 177.300 0.060 0.000 1.157 42 P CA 1.777 64.914 63.100 0.061 0.000 0.868 42 P CB -0.369 31.370 31.700 0.065 0.000 0.788 43 G N -0.384 108.455 108.800 0.065 0.000 2.448 43 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 43 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 43 G C 1.250 176.191 174.900 0.067 0.000 1.127 43 G CA 0.746 45.884 45.100 0.063 0.000 0.766 43 G HN 0.325 nan 8.290 nan 0.000 0.552 44 K N -0.436 120.010 120.400 0.077 0.000 2.438 44 K HA 0.361 4.681 4.320 0.000 0.000 0.206 44 K C 1.294 177.946 176.600 0.087 0.000 1.081 44 K CA 0.154 56.494 56.287 0.089 0.000 1.053 44 K CB 1.421 33.990 32.500 0.115 0.000 0.908 44 K HN 0.334 nan 8.250 nan 0.000 0.556 45 G N 2.265 111.109 108.800 0.073 0.000 2.578 45 G HA2 -0.320 3.640 3.960 0.000 0.000 0.275 45 G HA3 -0.320 3.640 3.960 0.000 0.000 0.275 45 G C -0.385 174.564 174.900 0.082 0.000 1.271 45 G CA -0.513 44.628 45.100 0.069 0.000 0.941 45 G HN 0.141 nan 8.290 nan 0.000 0.564 46 L N 1.103 122.377 121.223 0.086 0.000 2.319 46 L HA 0.501 4.841 4.340 0.000 0.000 0.280 46 L C 0.553 177.506 176.870 0.139 0.000 1.099 46 L CA 0.072 54.980 54.840 0.113 0.000 0.828 46 L CB 0.930 43.053 42.059 0.106 0.000 1.150 46 L HN 0.561 nan 8.230 nan 0.000 0.442 47 E N 2.520 122.808 120.200 0.148 0.000 2.256 47 E HA 0.148 4.498 4.350 0.000 0.000 0.268 47 E C -1.600 175.110 176.600 0.183 0.000 0.877 47 E CA -0.740 55.767 56.400 0.178 0.000 0.757 47 E CB 2.223 32.021 29.700 0.164 0.000 1.183 47 E HN 0.438 nan 8.360 nan 0.000 0.418 48 W N 5.546 126.874 121.300 0.047 0.000 2.322 48 W HA 0.251 4.911 4.660 0.000 0.000 0.307 48 W C -0.353 176.170 176.519 0.006 0.000 1.220 48 W CA -0.238 57.124 57.345 0.029 0.000 1.210 48 W CB 0.491 29.971 29.460 0.033 0.000 1.223 48 W HN 0.612 nan 8.180 nan 0.000 0.511 49 L N 5.436 126.285 121.223 -0.624 0.000 2.221 49 L HA 0.505 4.846 4.340 0.000 0.000 0.202 49 L C 1.294 177.584 176.870 -0.967 0.000 1.074 49 L CA 0.645 55.067 54.840 -0.698 0.000 0.795 49 L CB -0.702 41.150 42.059 -0.346 0.000 0.960 49 L HN 0.649 nan 8.230 nan 0.000 0.458 50 G N -0.949 106.969 108.800 -1.471 0.000 2.320 50 G HA2 0.402 4.362 3.960 0.000 0.000 0.296 50 G HA3 0.402 4.362 3.960 0.000 0.000 0.296 50 G C -2.229 172.317 174.900 -0.590 0.000 1.306 50 G CA -0.056 44.297 45.100 -1.246 0.000 0.836 50 G HN -0.201 nan 8.290 nan 0.000 0.517 51 V N -0.491 119.201 119.914 -0.370 0.000 3.120 51 V HA 0.829 4.949 4.120 0.000 0.000 0.303 51 V C -1.544 174.196 176.094 -0.591 0.000 1.238 51 V CA -0.857 61.188 62.300 -0.425 0.000 1.008 51 V CB 1.979 33.361 31.823 -0.735 0.000 1.064 51 V HN 1.210 nan 8.190 nan 0.000 0.434 52 I N 5.059 125.349 120.570 -0.467 0.000 2.411 52 I HA 0.524 4.694 4.170 0.000 0.000 0.284 52 I C -0.600 175.380 176.117 -0.227 0.000 1.012 52 I CA -0.349 60.772 61.300 -0.300 0.000 1.119 52 I CB 0.923 38.884 38.000 -0.064 0.000 1.261 52 I HN 0.790 nan 8.210 nan 0.000 0.448 53 W N 5.068 126.367 121.300 -0.001 0.000 2.093 53 W HA 0.144 4.805 4.660 0.000 0.000 0.352 53 W C 1.897 178.421 176.519 0.007 0.000 1.294 53 W CA -0.032 57.314 57.345 0.003 0.000 1.290 53 W CB 0.541 30.022 29.460 0.035 0.000 1.149 53 W HN 0.658 nan 8.180 nan 0.000 0.606 54 S N 0.332 116.204 115.700 0.287 0.000 2.365 54 S HA -0.230 4.240 4.470 0.000 0.000 0.225 54 S C 1.914 176.585 174.600 0.119 0.000 1.039 54 S CA 1.414 59.696 58.200 0.137 0.000 1.033 54 S CB -1.363 61.855 63.200 0.031 0.000 0.887 54 S HN 0.785 nan 8.310 nan 0.000 0.447 55 G N 0.736 109.617 108.800 0.135 0.000 2.470 55 G HA2 0.295 4.255 3.960 0.000 0.000 0.220 55 G HA3 0.295 4.255 3.960 0.000 0.000 0.220 55 G C 1.170 176.142 174.900 0.120 0.000 1.121 55 G CA 0.443 45.606 45.100 0.105 0.000 0.766 55 G HN 1.551 nan 8.290 nan 0.000 0.553 56 G N -1.017 107.877 108.800 0.158 0.000 2.218 56 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 56 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 56 G C 0.713 175.697 174.900 0.140 0.000 0.994 56 G CA 0.699 45.876 45.100 0.128 0.000 0.637 56 G HN 1.455 nan 8.290 nan 0.000 0.505 57 S N 0.380 116.200 115.700 0.200 0.000 2.614 57 S HA 0.708 5.178 4.470 0.000 0.000 0.265 57 S C 0.306 175.014 174.600 0.178 0.000 1.303 57 S CA 0.799 59.124 58.200 0.208 0.000 1.000 57 S CB 1.708 65.064 63.200 0.260 0.000 0.935 57 S HN 1.615 nan 8.310 nan 0.000 0.551 58 T N -1.452 113.149 114.554 0.080 0.000 2.930 58 T HA 0.683 5.033 4.350 0.000 0.000 0.290 58 T C -1.544 173.073 174.700 -0.138 0.000 1.052 58 T CA -0.886 61.107 62.100 -0.178 0.000 1.017 58 T CB 1.674 70.326 68.868 -0.359 0.000 1.137 58 T HN 0.605 nan 8.240 nan 0.000 0.511 59 D N 0.182 120.380 120.400 -0.336 0.000 2.819 59 D HA 0.481 5.121 4.640 0.000 0.000 0.232 59 D C -1.420 174.727 176.300 -0.255 0.000 1.160 59 D CA -0.172 53.818 54.000 -0.017 0.000 0.858 59 D CB 2.228 43.242 40.800 0.358 0.000 1.610 59 D HN 0.573 nan 8.370 nan 0.000 0.481 60 Y N 0.195 120.609 120.300 0.189 0.000 2.570 60 Y HA 0.255 4.805 4.550 0.000 0.000 0.345 60 Y C 0.623 176.633 175.900 0.183 0.000 1.014 60 Y CA -1.110 56.998 58.100 0.014 0.000 1.063 60 Y CB 1.256 39.725 38.460 0.015 0.000 1.272 60 Y HN 0.165 nan 8.280 nan 0.000 0.477 61 N N 1.136 119.982 118.700 0.243 0.000 2.430 61 N HA 0.130 4.870 4.740 0.000 0.000 0.265 61 N C 0.711 176.464 175.510 0.406 0.000 1.100 61 N CA 0.524 53.844 53.050 0.449 0.000 0.961 61 N CB 1.650 40.380 38.487 0.404 0.000 1.075 61 N HN 0.915 nan 8.380 nan 0.000 0.478 62 A N 4.308 127.329 122.820 0.335 0.000 1.997 62 A HA -0.190 4.130 4.320 0.000 0.000 0.221 62 A C 1.900 179.579 177.584 0.157 0.000 1.172 62 A CA 2.094 54.263 52.037 0.219 0.000 0.645 62 A CB -0.808 18.296 19.000 0.172 0.000 0.813 62 A HN 0.800 nan 8.150 nan 0.000 0.454 63 A N -2.735 120.192 122.820 0.177 0.000 2.239 63 A HA 0.317 4.637 4.320 0.000 0.000 0.209 63 A C 1.374 178.780 177.584 -0.298 0.000 1.171 63 A CA 1.020 53.019 52.037 -0.063 0.000 0.768 63 A CB -0.505 18.413 19.000 -0.136 0.000 0.790 63 A HN 0.541 nan 8.150 nan 0.000 0.478 64 F N -2.842 117.130 119.950 0.036 0.000 2.856 64 F HA 0.274 4.801 4.527 0.000 0.000 0.338 64 F C 1.485 177.226 175.800 -0.097 0.000 1.005 64 F CA -0.329 57.666 58.000 -0.008 0.000 1.155 64 F CB 0.021 39.033 39.000 0.021 0.000 1.010 64 F HN 0.140 nan 8.300 nan 0.000 0.587 65 I N 0.863 121.477 120.570 0.073 0.000 2.290 65 I HA -0.408 3.762 4.170 0.000 0.000 0.253 65 I C 2.425 178.425 176.117 -0.195 0.000 1.112 65 I CA 2.009 63.214 61.300 -0.159 0.000 1.377 65 I CB 0.009 37.972 38.000 -0.061 0.000 1.060 65 I HN 0.265 nan 8.210 nan 0.000 0.428 66 S N 0.923 116.564 115.700 -0.099 0.000 2.474 66 S HA -0.160 4.310 4.470 0.000 0.000 0.235 66 S C 1.667 176.201 174.600 -0.110 0.000 0.997 66 S CA 0.873 59.014 58.200 -0.097 0.000 0.949 66 S CB -0.260 62.900 63.200 -0.066 0.000 0.766 66 S HN 0.755 nan 8.310 nan 0.000 0.517 67 R N -0.710 119.723 120.500 -0.111 0.000 2.538 67 R HA 0.482 4.822 4.340 0.000 0.000 0.372 67 R C -0.502 175.695 176.300 -0.172 0.000 0.950 67 R CA -0.535 55.498 56.100 -0.112 0.000 1.168 67 R CB -0.202 30.064 30.300 -0.056 0.000 1.542 67 R HN 0.366 nan 8.270 nan 0.000 0.536 68 L N 1.166 122.240 121.223 -0.247 0.000 2.334 68 L HA 0.653 4.993 4.340 0.000 0.000 0.276 68 L C -1.049 175.535 176.870 -0.476 0.000 1.014 68 L CA -0.384 54.238 54.840 -0.364 0.000 0.815 68 L CB 2.225 44.130 42.059 -0.256 0.000 1.268 68 L HN 0.162 nan 8.230 nan 0.000 0.428 69 S N 4.922 120.388 115.700 -0.390 0.000 2.575 69 S HA 0.778 5.248 4.470 0.000 0.000 0.278 69 S C -1.229 173.302 174.600 -0.116 0.000 1.139 69 S CA -0.563 57.526 58.200 -0.184 0.000 0.954 69 S CB 0.786 63.883 63.200 -0.172 0.000 1.054 69 S HN 0.540 nan 8.310 nan 0.000 0.483 70 I N 3.680 124.327 120.570 0.129 0.000 2.545 70 I HA 0.593 4.763 4.170 0.000 0.000 0.292 70 I C -0.192 175.991 176.117 0.110 0.000 1.040 70 I CA -0.367 60.957 61.300 0.039 0.000 1.068 70 I CB 2.414 40.425 38.000 0.018 0.000 1.251 70 I HN 0.824 nan 8.210 nan 0.000 0.424 71 S N 4.866 120.663 115.700 0.163 0.000 2.705 71 S HA 0.855 5.325 4.470 0.000 0.000 0.280 71 S C -1.128 173.635 174.600 0.273 0.000 1.174 71 S CA -0.923 57.400 58.200 0.206 0.000 0.823 71 S CB 2.646 65.972 63.200 0.210 0.000 1.162 71 S HN 0.711 nan 8.310 nan 0.000 0.487 72 K N -0.473 120.084 120.400 0.262 0.000 2.579 72 K HA 0.600 4.920 4.320 0.000 0.000 0.284 72 K C -2.306 174.436 176.600 0.236 0.000 0.990 72 K CA -0.776 55.607 56.287 0.161 0.000 0.880 72 K CB 1.751 34.280 32.500 0.048 0.000 1.488 72 K HN 0.505 nan 8.250 nan 0.000 0.425 73 D N 1.102 121.606 120.400 0.174 0.000 2.420 73 D HA 0.207 4.847 4.640 0.000 0.000 0.255 73 D C -0.310 176.031 176.300 0.068 0.000 1.185 73 D CA -0.380 53.730 54.000 0.184 0.000 0.904 73 D CB 1.007 41.987 40.800 0.301 0.000 1.102 73 D HN 0.588 nan 8.370 nan 0.000 0.534 74 N N 1.193 119.926 118.700 0.055 0.000 2.061 74 N HA -0.197 4.543 4.740 0.000 0.000 0.193 74 N C 1.819 177.336 175.510 0.011 0.000 1.030 74 N CA 1.640 54.705 53.050 0.025 0.000 0.856 74 N CB -0.037 38.470 38.487 0.034 0.000 1.023 74 N HN 0.513 nan 8.380 nan 0.000 0.424 75 S N 0.537 116.253 115.700 0.026 0.000 2.399 75 S HA -0.029 4.441 4.470 0.000 0.000 0.231 75 S C 1.545 176.151 174.600 0.009 0.000 1.022 75 S CA 0.871 59.081 58.200 0.017 0.000 0.983 75 S CB -0.155 63.061 63.200 0.026 0.000 0.803 75 S HN 0.288 nan 8.310 nan 0.000 0.480 76 K N 0.970 121.383 120.400 0.023 0.000 2.404 76 K HA 0.284 4.604 4.320 0.000 0.000 0.194 76 K C 0.026 176.604 176.600 -0.036 0.000 1.023 76 K CA 0.345 56.641 56.287 0.015 0.000 1.094 76 K CB 0.052 32.595 32.500 0.073 0.000 0.841 76 K HN 0.259 nan 8.250 nan 0.000 0.523 77 S N 1.665 117.324 115.700 -0.068 0.000 3.614 77 S HA -0.178 4.292 4.470 0.000 0.000 0.360 77 S C -0.617 173.880 174.600 -0.171 0.000 1.023 77 S CA 0.810 58.926 58.200 -0.139 0.000 1.114 77 S CB -1.096 62.000 63.200 -0.174 0.000 0.907 77 S HN 0.446 nan 8.310 nan 0.000 0.470 78 Q N -0.408 119.273 119.800 -0.199 0.000 2.375 78 Q HA 0.691 5.031 4.340 0.000 0.000 0.271 78 Q C -0.719 174.919 176.000 -0.603 0.000 1.074 78 Q CA -0.832 54.746 55.803 -0.374 0.000 0.808 78 Q CB 2.411 30.909 28.738 -0.398 0.000 1.327 78 Q HN 0.199 nan 8.270 nan 0.000 0.441 79 V N 2.580 122.179 119.914 -0.525 0.000 2.495 79 V HA 0.521 4.641 4.120 0.000 0.000 0.298 79 V C -1.105 174.776 176.094 -0.355 0.000 1.031 79 V CA -0.654 61.461 62.300 -0.310 0.000 0.871 79 V CB 0.991 32.863 31.823 0.081 0.000 0.988 79 V HN 0.562 nan 8.190 nan 0.000 0.432 80 F N 4.526 124.596 119.950 0.200 0.000 2.444 80 F HA 0.603 5.130 4.527 0.000 0.000 0.342 80 F C -0.411 175.357 175.800 -0.054 0.000 1.121 80 F CA -0.810 57.242 58.000 0.088 0.000 0.997 80 F CB 1.447 40.462 39.000 0.026 0.000 1.130 80 F HN 0.434 nan 8.300 nan 0.000 0.454 81 F N 3.961 123.733 119.950 -0.297 0.000 2.458 81 F HA 0.644 5.171 4.527 0.000 0.000 0.336 81 F C -0.824 174.751 175.800 -0.375 0.000 1.114 81 F CA -0.713 56.873 58.000 -0.690 0.000 0.987 81 F CB 1.178 39.140 39.000 -1.731 0.000 1.130 81 F HN 0.454 nan 8.300 nan 0.000 0.458 82 K N 7.710 127.608 120.400 -0.836 0.000 2.565 82 K HA 0.469 4.789 4.320 0.000 0.000 0.249 82 K C -1.827 174.358 176.600 -0.691 0.000 0.958 82 K CA -0.751 55.209 56.287 -0.545 0.000 0.806 82 K CB 1.712 34.045 32.500 -0.278 0.000 1.194 82 K HN 0.902 nan 8.250 nan 0.000 0.434 83 M N 4.044 123.352 119.600 -0.487 0.000 2.321 83 M HA 0.448 4.928 4.480 0.000 0.000 0.315 83 M C -1.241 174.975 176.300 -0.141 0.000 1.052 83 M CA -0.560 54.550 55.300 -0.317 0.000 0.936 83 M CB 1.406 33.907 32.600 -0.164 0.000 1.639 83 M HN 0.579 nan 8.290 nan 0.000 0.433 84 N N 1.053 119.689 118.700 -0.107 0.000 2.530 84 N HA 0.400 5.141 4.740 0.000 0.000 0.283 84 N C -0.612 174.882 175.510 -0.027 0.000 1.238 84 N CA -0.270 52.741 53.050 -0.066 0.000 0.971 84 N CB 1.373 39.815 38.487 -0.076 0.000 1.195 84 N HN 0.838 nan 8.380 nan 0.000 0.583 85 S N -0.197 115.489 115.700 -0.023 0.000 3.477 85 S HA -0.177 4.293 4.470 0.000 0.000 0.371 85 S C 0.282 174.890 174.600 0.013 0.000 0.965 85 S CA 0.157 58.351 58.200 -0.010 0.000 1.239 85 S CB -1.693 61.496 63.200 -0.018 0.000 0.918 85 S HN 0.338 nan 8.310 nan 0.000 0.498 86 L N 1.279 122.517 121.223 0.025 0.000 2.483 86 L HA 0.214 4.554 4.340 0.000 0.000 0.276 86 L C 1.026 177.925 176.870 0.049 0.000 1.213 86 L CA 0.328 55.202 54.840 0.056 0.000 0.843 86 L CB 0.241 42.334 42.059 0.057 0.000 1.107 86 L HN 0.538 nan 8.230 nan 0.000 0.487 87 Q N 1.979 121.820 119.800 0.068 0.000 2.458 87 Q HA 0.551 4.891 4.340 0.000 0.000 0.282 87 Q C 0.343 176.387 176.000 0.074 0.000 1.106 87 Q CA -0.446 55.389 55.803 0.052 0.000 0.814 87 Q CB 1.777 30.539 28.738 0.040 0.000 1.425 87 Q HN 0.585 nan 8.270 nan 0.000 0.437 88 A N 1.526 124.379 122.820 0.056 0.000 1.958 88 A HA -0.253 4.067 4.320 0.000 0.000 0.221 88 A C 1.390 179.030 177.584 0.093 0.000 1.178 88 A CA 2.255 54.332 52.037 0.067 0.000 0.642 88 A CB -0.902 18.120 19.000 0.037 0.000 0.816 88 A HN 0.908 nan 8.150 nan 0.000 0.453 89 D N -0.875 119.578 120.400 0.088 0.000 2.332 89 D HA -0.021 4.619 4.640 0.000 0.000 0.244 89 D C 0.025 176.417 176.300 0.152 0.000 1.136 89 D CA 0.450 54.513 54.000 0.105 0.000 0.884 89 D CB -0.316 40.532 40.800 0.080 0.000 0.906 89 D HN 0.324 nan 8.370 nan 0.000 0.520 90 D N -0.067 120.443 120.400 0.183 0.000 2.349 90 D HA 0.008 4.648 4.640 0.000 0.000 0.214 90 D C -0.026 176.459 176.300 0.307 0.000 1.063 90 D CA 0.184 54.350 54.000 0.278 0.000 0.847 90 D CB 0.323 41.291 40.800 0.280 0.000 0.933 90 D HN 0.083 nan 8.370 nan 0.000 0.513 91 T N 1.488 116.175 114.554 0.221 0.000 2.817 91 T HA 0.466 4.816 4.350 0.000 0.000 0.295 91 T C 0.225 175.040 174.700 0.192 0.000 0.958 91 T CA 0.096 62.327 62.100 0.219 0.000 1.157 91 T CB 0.851 69.828 68.868 0.182 0.000 0.898 91 T HN 0.156 nan 8.240 nan 0.000 0.536 92 A N 3.788 126.739 122.820 0.218 0.000 2.456 92 A HA 0.613 4.933 4.320 0.000 0.000 0.294 92 A C -1.545 176.071 177.584 0.053 0.000 1.057 92 A CA -0.916 51.157 52.037 0.060 0.000 0.623 92 A CB 0.642 19.558 19.000 -0.139 0.000 1.338 92 A HN 0.689 nan 8.150 nan 0.000 0.464 93 I N 0.974 121.484 120.570 -0.099 0.000 2.331 93 I HA 0.395 4.565 4.170 0.000 0.000 0.292 93 I C -1.278 174.617 176.117 -0.369 0.000 0.998 93 I CA -0.243 60.948 61.300 -0.181 0.000 1.267 93 I CB 0.905 38.748 38.000 -0.263 0.000 1.386 93 I HN 0.535 nan 8.210 nan 0.000 0.476 94 Y N 6.067 126.193 120.300 -0.290 0.000 2.331 94 Y HA 0.467 5.017 4.550 0.000 0.000 0.338 94 Y C -0.596 175.168 175.900 -0.227 0.000 0.992 94 Y CA -0.479 57.503 58.100 -0.197 0.000 1.121 94 Y CB 0.947 39.282 38.460 -0.208 0.000 1.184 94 Y HN 0.331 nan 8.280 nan 0.000 0.469 95 Y N 1.509 121.890 120.300 0.136 0.000 2.509 95 Y HA 0.619 5.169 4.550 0.000 0.000 0.341 95 Y C 0.027 175.774 175.900 -0.255 0.000 1.038 95 Y CA -1.472 56.656 58.100 0.048 0.000 1.089 95 Y CB 1.354 39.941 38.460 0.211 0.000 1.241 95 Y HN 0.647 nan 8.280 nan 0.000 0.468 96 c N 0.461 118.829 118.600 -0.386 0.000 2.435 96 c HA 1.032 5.602 4.570 0.000 0.000 0.333 96 c C -0.179 173.559 174.090 -0.587 0.000 1.202 96 c CA -0.908 54.819 56.329 -1.002 0.000 1.830 96 c CB 0.432 42.038 42.510 -1.506 0.000 2.326 96 c HN 1.045 nan 8.230 nan 0.000 0.507 97 A N 2.219 124.649 122.820 -0.650 0.000 2.547 97 A HA 0.788 5.108 4.320 0.000 0.000 0.297 97 A C -0.679 176.659 177.584 -0.411 0.000 1.056 97 A CA -0.615 51.017 52.037 -0.676 0.000 0.688 97 A CB 1.057 19.177 19.000 -1.467 0.000 1.282 97 A HN 1.030 nan 8.150 nan 0.000 0.400 98 R N 1.144 121.442 120.500 -0.337 0.000 2.438 98 R HA 0.190 4.530 4.340 0.000 0.000 0.287 98 R C -0.291 175.926 176.300 -0.139 0.000 1.077 98 R CA -0.199 55.737 56.100 -0.273 0.000 1.034 98 R CB 0.317 30.286 30.300 -0.550 0.000 0.993 98 R HN 0.776 nan 8.270 nan 0.000 0.459 99 N N 1.891 120.581 118.700 -0.017 0.000 2.430 99 N HA -0.003 4.738 4.740 0.000 0.000 0.265 99 N C -0.481 175.062 175.510 0.055 0.000 1.100 99 N CA -0.203 52.927 53.050 0.133 0.000 0.961 99 N CB 0.776 39.380 38.487 0.195 0.000 1.075 99 N HN 0.439 nan 8.380 nan 0.000 0.478 100 R N 3.856 124.361 120.500 0.008 0.000 4.164 100 R HA 0.187 4.527 4.340 0.000 0.000 0.195 100 R C 1.036 177.305 176.300 -0.052 0.000 1.712 100 R CA 0.529 56.622 56.100 -0.012 0.000 1.457 100 R CB -1.063 29.216 30.300 -0.034 0.000 1.387 100 R HN 0.894 nan 8.270 nan 0.000 0.785 101 G N 1.840 110.601 108.800 -0.065 0.000 2.661 101 G HA2 -0.397 3.563 3.960 0.000 0.000 0.327 101 G HA3 -0.397 3.563 3.960 0.000 0.000 0.327 101 G C 0.536 175.133 174.900 -0.504 0.000 1.320 101 G CA 0.745 45.652 45.100 -0.321 0.000 0.997 101 G HN 0.713 nan 8.290 nan 0.000 0.543 102 Y N 2.051 122.132 120.300 -0.365 0.000 2.680 102 Y HA 0.027 4.577 4.550 0.000 0.000 0.303 102 Y C 3.110 178.909 175.900 -0.169 0.000 1.166 102 Y CA 0.920 58.830 58.100 -0.317 0.000 1.344 102 Y CB 0.013 38.430 38.460 -0.071 0.000 1.002 102 Y HN 0.497 nan 8.280 nan 0.000 0.537 103 S N -1.369 114.312 115.700 -0.031 0.000 2.470 103 S HA -0.174 4.296 4.470 0.000 0.000 0.225 103 S C 0.307 174.997 174.600 0.150 0.000 1.006 103 S CA 0.046 58.293 58.200 0.077 0.000 0.934 103 S CB -0.657 62.569 63.200 0.043 0.000 0.778 103 S HN 0.534 nan 8.310 nan 0.000 0.517 104 Y N 0.572 120.954 120.300 0.137 0.000 3.589 104 Y HA -0.184 4.366 4.550 0.000 0.000 0.218 104 Y C 0.454 176.420 175.900 0.111 0.000 1.234 104 Y CA 0.356 58.559 58.100 0.171 0.000 1.576 104 Y CB -2.138 36.398 38.460 0.126 0.000 1.487 104 Y HN 0.668 nan 8.280 nan 0.000 0.616 105 A N -0.091 122.800 122.820 0.118 0.000 2.374 105 A HA 0.854 5.174 4.320 0.000 0.000 0.317 105 A C -0.233 177.367 177.584 0.026 0.000 1.094 105 A CA -0.988 51.083 52.037 0.056 0.000 0.765 105 A CB 0.894 19.926 19.000 0.053 0.000 1.268 105 A HN 0.179 nan 8.150 nan 0.000 0.438 106 M N 2.362 121.941 119.600 -0.036 0.000 2.200 106 M HA 0.212 4.692 4.480 0.000 0.000 0.355 106 M C 0.709 177.028 176.300 0.032 0.000 1.283 106 M CA 0.162 55.393 55.300 -0.115 0.000 1.124 106 M CB 0.817 33.174 32.600 -0.405 0.000 1.625 106 M HN 0.841 nan 8.290 nan 0.000 0.463 107 D N -0.601 119.776 120.400 -0.038 0.000 2.929 107 D HA 0.099 4.739 4.640 0.000 0.000 0.291 107 D C -0.224 176.141 176.300 0.108 0.000 1.086 107 D CA 0.209 54.234 54.000 0.043 0.000 0.971 107 D CB 0.106 40.875 40.800 -0.053 0.000 1.275 107 D HN 0.410 nan 8.370 nan 0.000 0.469 108 S N 0.070 115.742 115.700 -0.046 0.000 2.462 108 S HA 0.475 4.945 4.470 0.000 0.000 0.294 108 S C -1.208 173.411 174.600 0.031 0.000 1.144 108 S CA -0.706 57.508 58.200 0.024 0.000 1.088 108 S CB 0.844 63.979 63.200 -0.108 0.000 1.009 108 S HN 0.197 nan 8.310 nan 0.000 0.484 109 W N 1.170 122.417 121.300 -0.088 0.000 2.706 109 W HA 0.655 5.315 4.660 0.000 0.000 0.346 109 W C 0.664 177.173 176.519 -0.016 0.000 1.071 109 W CA -0.781 56.519 57.345 -0.075 0.000 1.206 109 W CB 0.711 30.096 29.460 -0.126 0.000 1.413 109 W HN 0.775 nan 8.180 nan 0.000 0.542 110 G N 0.409 109.348 108.800 0.232 0.000 2.599 110 G HA2 0.144 4.104 3.960 0.000 0.000 0.264 110 G HA3 0.144 4.104 3.960 0.000 0.000 0.264 110 G C 0.306 175.378 174.900 0.288 0.000 1.200 110 G CA -0.455 44.750 45.100 0.175 0.000 0.896 110 G HN 0.609 nan 8.290 nan 0.000 0.536 111 Q N -0.262 119.647 119.800 0.182 0.000 2.364 111 Q HA 0.167 4.507 4.340 0.000 0.000 0.207 111 Q C 1.257 177.359 176.000 0.170 0.000 0.970 111 Q CA 0.698 56.606 55.803 0.175 0.000 0.888 111 Q CB -0.007 28.783 28.738 0.086 0.000 0.951 111 Q HN 1.022 nan 8.270 nan 0.000 0.469 112 G N 0.784 109.637 108.800 0.089 0.000 2.785 112 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 112 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 112 G C -0.762 174.043 174.900 -0.158 0.000 1.155 112 G CA -0.220 44.714 45.100 -0.277 0.000 0.760 112 G HN 0.059 nan 8.290 nan 0.000 0.624 113 T N 0.302 114.774 114.554 -0.137 0.000 2.809 113 T HA 0.639 4.989 4.350 0.000 0.000 0.284 113 T C 0.453 175.145 174.700 -0.013 0.000 0.992 113 T CA 0.564 62.640 62.100 -0.040 0.000 0.957 113 T CB 1.226 70.100 68.868 0.011 0.000 0.942 113 T HN 1.534 nan 8.240 nan 0.000 0.439 114 S N 3.840 119.534 115.700 -0.010 0.000 2.481 114 S HA 0.516 4.986 4.470 0.000 0.000 0.276 114 S C -0.340 174.300 174.600 0.067 0.000 1.247 114 S CA -0.498 57.718 58.200 0.027 0.000 1.053 114 S CB -0.042 63.159 63.200 0.002 0.000 0.925 114 S HN 0.590 nan 8.310 nan 0.000 0.491 115 V N 5.473 125.472 119.914 0.141 0.000 2.448 115 V HA 0.469 4.590 4.120 0.000 0.000 0.295 115 V C 0.013 176.205 176.094 0.162 0.000 1.025 115 V CA -0.668 61.710 62.300 0.129 0.000 0.859 115 V CB 2.039 33.920 31.823 0.098 0.000 0.988 115 V HN 0.894 nan 8.190 nan 0.000 0.431 116 T N 4.236 118.876 114.554 0.143 0.000 2.786 116 T HA 0.498 4.848 4.350 0.000 0.000 0.283 116 T C -0.393 174.424 174.700 0.194 0.000 0.992 116 T CA -0.350 61.866 62.100 0.194 0.000 0.954 116 T CB 1.517 70.516 68.868 0.219 0.000 0.934 116 T HN 0.329 nan 8.240 nan 0.000 0.440 117 V N 3.523 123.547 119.914 0.183 0.000 2.350 117 V HA 0.769 4.889 4.120 0.000 0.000 0.276 117 V C 0.126 176.300 176.094 0.133 0.000 1.028 117 V CA -0.271 62.113 62.300 0.139 0.000 0.860 117 V CB 1.082 32.976 31.823 0.118 0.000 0.990 117 V HN 0.944 nan 8.190 nan 0.000 0.453 118 S N 2.859 118.626 115.700 0.111 0.000 2.558 118 S HA 0.304 4.775 4.470 0.000 0.000 0.277 118 S C 0.544 175.111 174.600 -0.055 0.000 1.143 118 S CA 0.102 58.315 58.200 0.021 0.000 0.865 118 S CB 1.970 65.207 63.200 0.062 0.000 1.102 118 S HN 0.922 nan 8.310 nan 0.000 0.454 119 S N 2.258 117.879 115.700 -0.131 0.000 2.575 119 S HA 0.483 4.953 4.470 0.000 0.000 0.215 119 S C 0.919 175.384 174.600 -0.225 0.000 0.966 119 S CA 0.259 58.383 58.200 -0.127 0.000 0.911 119 S CB -0.183 62.960 63.200 -0.094 0.000 0.780 119 S HN 1.256 nan 8.310 nan 0.000 0.514 120 A N 2.427 124.967 122.820 -0.466 0.000 2.466 120 A HA 0.432 4.752 4.320 0.000 0.000 0.238 120 A C 0.397 177.681 177.584 -0.499 0.000 1.074 120 A CA -0.448 51.177 52.037 -0.686 0.000 0.774 120 A CB 0.090 18.252 19.000 -1.395 0.000 1.015 120 A HN 0.717 nan 8.150 nan 0.000 0.498 121 K N 0.599 120.866 120.400 -0.221 0.000 2.123 121 K HA 0.566 4.886 4.320 0.000 0.000 0.248 121 K C -0.523 176.225 176.600 0.247 0.000 0.969 121 K CA -0.513 55.796 56.287 0.037 0.000 0.882 121 K CB 0.780 33.297 32.500 0.029 0.000 1.080 121 K HN 0.394 nan 8.250 nan 0.000 0.441 122 T N 2.223 116.969 114.554 0.320 0.000 2.866 122 T HA 0.050 4.400 4.350 0.000 0.000 0.293 122 T C -0.576 174.299 174.700 0.292 0.000 1.005 122 T CA 0.280 62.597 62.100 0.362 0.000 1.162 122 T CB -0.084 68.915 68.868 0.219 0.000 0.968 122 T HN 0.596 nan 8.240 nan 0.000 0.530 123 T N 6.508 121.281 114.554 0.365 0.000 3.011 123 T HA 0.413 4.763 4.350 0.000 0.000 0.303 123 T C -2.658 172.174 174.700 0.221 0.000 0.997 123 T CA -1.148 61.100 62.100 0.246 0.000 1.007 123 T CB 2.112 71.098 68.868 0.196 0.000 1.017 123 T HN 0.307 nan 8.240 nan 0.000 0.443 124 P HA 0.304 nan 4.420 nan 0.000 0.274 124 P C -2.727 174.566 177.300 -0.012 0.000 1.231 124 P CA -1.499 61.648 63.100 0.080 0.000 0.790 124 P CB 0.040 31.793 31.700 0.089 0.000 0.951 125 P HA 0.151 nan 4.420 nan 0.000 0.279 125 P C -0.491 176.746 177.300 -0.106 0.000 1.252 125 P CA -0.271 62.795 63.100 -0.057 0.000 0.811 125 P CB 0.678 32.295 31.700 -0.137 0.000 1.035 126 S N 0.464 116.080 115.700 -0.139 0.000 2.457 126 S HA 0.340 4.810 4.470 0.000 0.000 0.289 126 S C -0.042 174.232 174.600 -0.543 0.000 1.163 126 S CA -0.537 57.449 58.200 -0.356 0.000 1.078 126 S CB 0.437 63.430 63.200 -0.344 0.000 0.987 126 S HN 0.184 nan 8.310 nan 0.000 0.482 127 V N 5.019 124.600 119.914 -0.554 0.000 2.357 127 V HA 0.394 4.514 4.120 0.000 0.000 0.284 127 V C -1.166 174.660 176.094 -0.446 0.000 1.018 127 V CA -0.650 61.408 62.300 -0.403 0.000 0.841 127 V CB 0.247 31.933 31.823 -0.227 0.000 0.991 127 V HN 0.821 nan 8.190 nan 0.000 0.437 128 Y N 6.334 126.647 120.300 0.020 0.000 2.352 128 Y HA 0.504 5.054 4.550 0.000 0.000 0.339 128 Y C -2.076 173.850 175.900 0.044 0.000 0.992 128 Y CA -2.815 55.305 58.100 0.033 0.000 1.100 128 Y CB 2.263 40.747 38.460 0.039 0.000 1.192 128 Y HN 0.430 nan 8.280 nan 0.000 0.458 129 P HA 0.184 nan 4.420 nan 0.000 0.279 129 P C -1.027 176.370 177.300 0.162 0.000 1.239 129 P CA -0.135 63.063 63.100 0.164 0.000 0.789 129 P CB 1.509 33.300 31.700 0.152 0.000 0.933 130 L N 2.308 123.619 121.223 0.146 0.000 2.324 130 L HA 0.609 4.949 4.340 0.000 0.000 0.274 130 L C 0.464 177.357 176.870 0.039 0.000 1.012 130 L CA -0.709 54.190 54.840 0.098 0.000 0.859 130 L CB 1.356 43.475 42.059 0.100 0.000 1.224 130 L HN 0.368 nan 8.230 nan 0.000 0.429 131 A N 4.325 127.177 122.820 0.052 0.000 2.311 131 A HA 0.921 5.241 4.320 0.000 0.000 0.334 131 A C -2.460 175.148 177.584 0.040 0.000 1.139 131 A CA -1.599 50.453 52.037 0.024 0.000 0.830 131 A CB 0.613 19.734 19.000 0.201 0.000 1.234 131 A HN 0.408 nan 8.150 nan 0.000 0.483 132 P HA 0.242 nan 4.420 nan 0.000 0.269 132 P C 0.605 177.956 177.300 0.086 0.000 1.217 132 P CA 0.391 63.527 63.100 0.060 0.000 0.783 132 P CB 0.437 32.197 31.700 0.099 0.000 0.898 141 M N 2.659 122.267 119.600 0.013 0.000 2.602 141 M HA 0.627 5.107 4.480 0.000 0.000 0.312 141 M C -0.800 175.503 176.300 0.006 0.000 1.181 141 M CA -0.824 54.479 55.300 0.005 0.000 0.910 141 M CB 1.537 34.130 32.600 -0.012 0.000 1.723 141 M HN 0.517 nan 8.290 nan 0.000 0.459 142 V N 1.447 121.357 119.914 -0.007 0.000 2.604 142 V HA 0.630 4.750 4.120 0.000 0.000 0.305 142 V C -0.786 175.234 176.094 -0.124 0.000 1.043 142 V CA -0.127 62.157 62.300 -0.026 0.000 0.888 142 V CB 2.255 34.111 31.823 0.054 0.000 0.995 142 V HN 0.948 nan 8.190 nan 0.000 0.429 143 T N 8.215 122.686 114.554 -0.138 0.000 2.771 143 T HA 0.642 4.992 4.350 0.000 0.000 0.281 143 T C -0.428 174.117 174.700 -0.259 0.000 0.982 143 T CA -0.166 61.825 62.100 -0.182 0.000 0.978 143 T CB 0.838 69.651 68.868 -0.092 0.000 0.930 143 T HN 0.525 nan 8.240 nan 0.000 0.447 144 L N 1.863 122.863 121.223 -0.372 0.000 2.319 144 L HA 0.927 5.267 4.340 0.000 0.000 0.267 144 L C 0.718 177.457 176.870 -0.217 0.000 1.011 144 L CA -0.974 53.631 54.840 -0.392 0.000 0.818 144 L CB 2.005 43.687 42.059 -0.627 0.000 1.316 144 L HN 0.769 nan 8.230 nan 0.000 0.432 145 G N -0.902 107.898 108.800 -0.001 0.000 3.022 145 G HA2 0.609 4.569 3.960 0.000 0.000 0.284 145 G HA3 0.609 4.569 3.960 0.000 0.000 0.284 145 G C -2.091 173.047 174.900 0.395 0.000 1.375 145 G CA -0.443 44.785 45.100 0.214 0.000 0.902 145 G HN 0.650 nan 8.290 nan 0.000 0.538 146 c N -0.295 118.515 118.600 0.351 0.000 2.871 146 c HA 0.631 5.201 4.570 0.000 0.000 0.378 146 c C -1.532 172.666 174.090 0.179 0.000 1.052 146 c CA -0.705 55.757 56.329 0.222 0.000 1.250 146 c CB 0.394 42.962 42.510 0.096 0.000 1.689 146 c HN 0.839 nan 8.230 nan 0.000 0.506 147 L N 6.718 128.040 121.223 0.164 0.000 2.305 147 L HA 0.775 5.115 4.340 0.000 0.000 0.284 147 L C -0.705 176.236 176.870 0.120 0.000 1.013 147 L CA 0.019 54.966 54.840 0.178 0.000 0.819 147 L CB 1.647 43.849 42.059 0.237 0.000 1.227 147 L HN 0.516 nan 8.230 nan 0.000 0.417 148 V N 5.789 125.770 119.914 0.111 0.000 2.275 148 V HA 0.431 4.551 4.120 0.000 0.000 0.272 148 V C 0.014 176.221 176.094 0.189 0.000 1.028 148 V CA -0.636 61.703 62.300 0.066 0.000 0.810 148 V CB 0.716 32.552 31.823 0.022 0.000 1.043 148 V HN 0.756 nan 8.190 nan 0.000 0.453 149 K N 3.114 123.597 120.400 0.139 0.000 2.207 149 K HA 0.651 4.971 4.320 0.000 0.000 0.255 149 K C 0.725 177.413 176.600 0.146 0.000 0.941 149 K CA 0.129 56.520 56.287 0.174 0.000 0.825 149 K CB 1.677 34.310 32.500 0.222 0.000 1.119 149 K HN 0.860 nan 8.250 nan 0.000 0.430 150 G N 3.286 112.146 108.800 0.099 0.000 2.298 150 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 150 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 150 G C -0.761 174.201 174.900 0.104 0.000 1.075 150 G CA 0.946 46.083 45.100 0.061 0.000 0.960 150 G HN 0.659 nan 8.290 nan 0.000 0.502 151 Y N -2.022 118.308 120.300 0.050 0.000 2.621 151 Y HA 0.896 5.446 4.550 0.000 0.000 0.334 151 Y C -0.456 175.597 175.900 0.255 0.000 1.074 151 Y CA -3.051 55.037 58.100 -0.019 0.000 1.149 151 Y CB 1.568 39.815 38.460 -0.355 0.000 1.302 151 Y HN 0.539 nan 8.280 nan 0.000 0.501 152 F N 2.791 122.917 119.950 0.294 0.000 2.669 152 F HA 0.562 5.089 4.527 0.000 0.000 0.315 152 F C -3.107 172.988 175.800 0.492 0.000 1.109 152 F CA -1.862 56.369 58.000 0.384 0.000 1.028 152 F CB 2.156 41.282 39.000 0.210 0.000 1.287 152 F HN 0.476 nan 8.300 nan 0.000 0.452 153 P HA 0.262 nan 4.420 nan 0.000 0.310 153 P C -1.034 176.199 177.300 -0.113 0.000 1.309 153 P CA -0.279 62.256 63.100 -0.942 0.000 0.769 153 P CB 1.332 32.427 31.700 -1.008 0.000 1.327 154 E N 0.236 120.227 120.200 -0.348 0.000 2.373 154 E HA 0.272 4.622 4.350 0.000 0.000 0.263 154 E C -1.719 174.805 176.600 -0.128 0.000 1.073 154 E CA -0.914 55.361 56.400 -0.209 0.000 0.894 154 E CB 0.085 29.512 29.700 -0.454 0.000 1.008 154 E HN 0.453 nan 8.360 nan 0.000 0.420 155 P HA 0.375 nan 4.420 nan 0.000 0.295 155 P C -1.040 176.231 177.300 -0.048 0.000 1.303 155 P CA -0.619 62.455 63.100 -0.044 0.000 0.907 155 P CB 1.511 33.169 31.700 -0.071 0.000 1.322 156 V N -3.832 115.981 119.914 -0.168 0.000 2.960 156 V HA 0.798 4.918 4.120 0.000 0.000 0.315 156 V C -0.484 175.511 176.094 -0.165 0.000 1.087 156 V CA -0.548 61.603 62.300 -0.249 0.000 0.982 156 V CB 1.454 32.909 31.823 -0.614 0.000 1.039 156 V HN 0.536 nan 8.190 nan 0.000 0.437 157 T N 2.285 116.753 114.554 -0.143 0.000 2.812 157 T HA 0.671 5.021 4.350 0.000 0.000 0.282 157 T C -0.545 174.074 174.700 -0.134 0.000 0.990 157 T CA -0.374 61.659 62.100 -0.112 0.000 0.960 157 T CB 1.496 70.311 68.868 -0.088 0.000 0.948 157 T HN 0.714 nan 8.240 nan 0.000 0.438 158 V N 4.203 124.044 119.914 -0.123 0.000 2.459 158 V HA 0.749 4.869 4.120 0.000 0.000 0.295 158 V C 0.405 176.399 176.094 -0.167 0.000 1.029 158 V CA -0.710 61.482 62.300 -0.180 0.000 0.874 158 V CB 1.628 33.357 31.823 -0.157 0.000 0.985 158 V HN 1.128 nan 8.190 nan 0.000 0.438 159 T N 0.178 114.575 114.554 -0.262 0.000 2.887 159 T HA 0.727 5.077 4.350 0.000 0.000 0.292 159 T C -1.411 173.074 174.700 -0.360 0.000 1.087 159 T CA -0.791 61.211 62.100 -0.163 0.000 1.009 159 T CB 1.848 70.666 68.868 -0.082 0.000 1.203 159 T HN 0.448 nan 8.240 nan 0.000 0.518 160 W N 0.602 121.884 121.300 -0.030 0.000 2.656 160 W HA 0.568 5.228 4.660 0.000 0.000 0.327 160 W C -0.169 176.341 176.519 -0.015 0.000 1.041 160 W CA -0.366 56.964 57.345 -0.024 0.000 1.229 160 W CB 1.011 30.451 29.460 -0.033 0.000 1.397 160 W HN 0.781 nan 8.180 nan 0.000 0.479 161 N N 1.970 120.787 118.700 0.195 0.000 2.705 161 N HA -0.232 4.508 4.740 0.000 0.000 0.255 161 N C 0.188 175.738 175.510 0.066 0.000 1.008 161 N CA 1.575 54.699 53.050 0.124 0.000 0.742 161 N CB -1.558 37.014 38.487 0.141 0.000 0.906 161 N HN 0.539 nan 8.380 nan 0.000 0.541 162 S N -2.268 113.443 115.700 0.019 0.000 3.477 162 S HA -0.176 4.294 4.470 0.000 0.000 0.357 162 S C 1.446 176.051 174.600 0.008 0.000 1.083 162 S CA 1.964 60.161 58.200 -0.005 0.000 1.042 162 S CB -1.473 61.725 63.200 -0.002 0.000 0.911 162 S HN 1.552 nan 8.310 nan 0.000 0.490 163 G N -0.975 107.843 108.800 0.030 0.000 2.213 163 G HA2 -0.331 3.629 3.960 0.000 0.000 0.236 163 G HA3 -0.331 3.629 3.960 0.000 0.000 0.236 163 G C 0.860 175.786 174.900 0.043 0.000 0.991 163 G CA 0.624 45.743 45.100 0.033 0.000 0.629 163 G HN 0.832 nan 8.290 nan 0.000 0.517 164 S N -0.700 115.030 115.700 0.050 0.000 2.423 164 S HA 0.149 4.619 4.470 0.000 0.000 0.231 164 S C 0.834 175.464 174.600 0.050 0.000 1.014 164 S CA 1.172 59.399 58.200 0.044 0.000 0.965 164 S CB 0.102 63.328 63.200 0.044 0.000 0.785 164 S HN 0.723 nan 8.310 nan 0.000 0.495 165 L N 2.229 123.502 121.223 0.082 0.000 2.283 165 L HA 0.415 4.755 4.340 0.000 0.000 0.281 165 L C 0.656 177.568 176.870 0.070 0.000 1.033 165 L CA -0.063 54.818 54.840 0.069 0.000 0.848 165 L CB 0.792 42.911 42.059 0.099 0.000 1.226 165 L HN 0.070 nan 8.230 nan 0.000 0.429 166 S N 0.293 116.004 115.700 0.018 0.000 2.554 166 S HA 0.188 4.658 4.470 0.000 0.000 0.227 166 S C 0.584 175.153 174.600 -0.052 0.000 1.050 166 S CA 0.225 58.427 58.200 0.004 0.000 0.927 166 S CB -0.126 63.076 63.200 0.004 0.000 0.859 166 S HN 0.604 nan 8.310 nan 0.000 0.494 167 S N 0.918 116.577 115.700 -0.068 0.000 2.586 167 S HA 0.629 5.099 4.470 0.000 0.000 0.274 167 S C 1.160 175.664 174.600 -0.160 0.000 1.281 167 S CA 0.037 58.176 58.200 -0.102 0.000 1.035 167 S CB 0.649 63.804 63.200 -0.074 0.000 0.962 167 S HN 1.496 nan 8.310 nan 0.000 0.512 168 G N 0.371 109.043 108.800 -0.212 0.000 2.143 168 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 168 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 168 G C -0.095 174.571 174.900 -0.390 0.000 0.991 168 G CA 0.060 44.994 45.100 -0.277 0.000 0.689 168 G HN 1.057 nan 8.290 nan 0.000 0.522 169 V N 1.710 121.390 119.914 -0.389 0.000 2.472 169 V HA 0.639 4.759 4.120 0.000 0.000 0.290 169 V C -0.073 175.767 176.094 -0.424 0.000 1.037 169 V CA -0.857 61.242 62.300 -0.336 0.000 0.908 169 V CB 1.699 33.447 31.823 -0.125 0.000 0.985 169 V HN 0.348 nan 8.190 nan 0.000 0.454 170 H N 2.009 120.991 119.070 -0.147 0.000 2.906 170 H HA 0.404 4.960 4.556 0.000 0.000 0.324 170 H C -0.573 174.476 175.328 -0.466 0.000 0.973 170 H CA -0.381 55.452 56.048 -0.358 0.000 1.321 170 H CB 1.955 31.467 29.762 -0.417 0.000 1.535 170 H HN 0.550 nan 8.280 nan 0.000 0.518 171 T N 4.951 119.331 114.554 -0.290 0.000 2.758 171 T HA 0.353 4.703 4.350 0.000 0.000 0.285 171 T C 0.153 174.657 174.700 -0.327 0.000 0.981 171 T CA -0.474 61.530 62.100 -0.160 0.000 0.965 171 T CB 0.212 69.077 68.868 -0.006 0.000 0.927 171 T HN 0.161 nan 8.240 nan 0.000 0.448 172 F N 3.408 123.425 119.950 0.112 0.000 2.379 172 F HA 0.438 4.965 4.527 0.000 0.000 0.332 172 F C -1.786 174.065 175.800 0.085 0.000 1.096 172 F CA -2.657 55.394 58.000 0.085 0.000 1.105 172 F CB 0.102 39.146 39.000 0.074 0.000 1.189 172 F HN 0.327 nan 8.300 nan 0.000 0.515 173 P HA 0.105 nan 4.420 nan 0.000 0.265 173 P C -0.786 176.631 177.300 0.196 0.000 1.187 173 P CA -0.122 63.077 63.100 0.165 0.000 0.766 173 P CB 0.431 32.215 31.700 0.139 0.000 0.820 174 A N 2.653 125.584 122.820 0.185 0.000 2.366 174 A HA 0.503 4.824 4.320 0.000 0.000 0.249 174 A C 0.146 177.865 177.584 0.225 0.000 1.084 174 A CA -0.187 51.987 52.037 0.228 0.000 0.794 174 A CB 0.054 19.207 19.000 0.256 0.000 1.034 174 A HN 0.470 nan 8.150 nan 0.000 0.491 175 V N -0.337 119.698 119.914 0.201 0.000 3.001 175 V HA 0.776 4.896 4.120 0.000 0.000 0.314 175 V C -0.604 175.539 176.094 0.082 0.000 1.099 175 V CA -1.083 61.302 62.300 0.141 0.000 0.989 175 V CB 1.515 33.386 31.823 0.081 0.000 1.040 175 V HN 0.851 nan 8.190 nan 0.000 0.434 176 L N 2.671 123.888 121.223 -0.010 0.000 2.275 176 L HA 0.618 4.958 4.340 0.000 0.000 0.288 176 L C -0.161 176.634 176.870 -0.125 0.000 1.046 176 L CA 0.398 55.125 54.840 -0.189 0.000 0.805 176 L CB 1.070 42.988 42.059 -0.236 0.000 1.193 176 L HN 1.018 nan 8.230 nan 0.000 0.426 177 Q N 2.933 122.646 119.800 -0.145 0.000 2.275 177 Q HA 0.374 4.714 4.340 0.000 0.000 0.266 177 Q C -0.214 175.724 176.000 -0.104 0.000 1.002 177 Q CA -0.264 55.485 55.803 -0.090 0.000 0.761 177 Q CB 1.335 30.044 28.738 -0.048 0.000 1.255 177 Q HN 0.783 nan 8.270 nan 0.000 0.446 178 S N 3.784 119.430 115.700 -0.090 0.000 3.561 178 S HA -0.183 4.287 4.470 0.000 0.000 0.318 178 S C -0.235 174.288 174.600 -0.128 0.000 1.181 178 S CA 1.120 59.267 58.200 -0.088 0.000 0.916 178 S CB -1.100 62.061 63.200 -0.064 0.000 0.966 178 S HN 1.036 nan 8.310 nan 0.000 0.550 179 D N -1.885 118.413 120.400 -0.172 0.000 3.006 179 D HA -0.173 4.467 4.640 0.000 0.000 0.205 179 D C -0.070 176.052 176.300 -0.297 0.000 1.075 179 D CA 1.456 55.315 54.000 -0.236 0.000 1.000 179 D CB -1.159 39.511 40.800 -0.216 0.000 1.097 179 D HN 0.558 nan 8.370 nan 0.000 0.426 180 L N -0.058 121.008 121.223 -0.261 0.000 2.341 180 L HA 0.498 4.838 4.340 0.000 0.000 0.267 180 L C 0.008 176.660 176.870 -0.364 0.000 1.009 180 L CA -1.054 53.653 54.840 -0.221 0.000 0.819 180 L CB 1.197 43.200 42.059 -0.093 0.000 1.323 180 L HN -0.209 nan 8.230 nan 0.000 0.425 181 Y N -0.098 119.999 120.300 -0.337 0.000 2.320 181 Y HA 0.489 5.039 4.550 0.000 0.000 0.324 181 Y C 0.316 175.924 175.900 -0.487 0.000 1.190 181 Y CA -0.276 57.511 58.100 -0.521 0.000 1.215 181 Y CB 1.774 39.659 38.460 -0.957 0.000 1.221 181 Y HN 0.368 nan 8.280 nan 0.000 0.486 182 T N 4.510 119.061 114.554 -0.006 0.000 2.952 182 T HA 0.637 4.987 4.350 0.000 0.000 0.305 182 T C -1.498 173.329 174.700 0.212 0.000 1.064 182 T CA -0.692 61.484 62.100 0.127 0.000 1.008 182 T CB 1.076 69.999 68.868 0.091 0.000 1.078 182 T HN 0.473 nan 8.240 nan 0.000 0.459 183 L N 0.481 121.872 121.223 0.279 0.000 2.409 183 L HA 1.042 5.382 4.340 0.000 0.000 0.255 183 L C -0.437 176.570 176.870 0.229 0.000 1.027 183 L CA -0.981 54.012 54.840 0.256 0.000 0.834 183 L CB 1.559 43.789 42.059 0.285 0.000 1.426 183 L HN 0.649 nan 8.230 nan 0.000 0.411 184 S N -0.427 115.435 115.700 0.270 0.000 2.632 184 S HA 0.936 5.406 4.470 0.000 0.000 0.289 184 S C -0.641 174.222 174.600 0.438 0.000 1.115 184 S CA -0.269 58.104 58.200 0.288 0.000 0.889 184 S CB 1.490 64.815 63.200 0.209 0.000 1.116 184 S HN 1.285 nan 8.310 nan 0.000 0.486 185 S N 0.457 116.410 115.700 0.422 0.000 2.536 185 S HA 0.762 5.232 4.470 0.000 0.000 0.271 185 S C -1.058 173.844 174.600 0.504 0.000 1.134 185 S CA -0.354 58.126 58.200 0.466 0.000 0.897 185 S CB 1.299 64.755 63.200 0.427 0.000 1.094 185 S HN 1.550 nan 8.310 nan 0.000 0.473 186 S N 2.461 118.389 115.700 0.381 0.000 2.542 186 S HA 0.865 5.335 4.470 0.000 0.000 0.293 186 S C -0.997 173.478 174.600 -0.209 0.000 1.089 186 S CA -0.715 57.569 58.200 0.140 0.000 0.961 186 S CB 1.550 64.883 63.200 0.222 0.000 1.062 186 S HN 1.108 nan 8.310 nan 0.000 0.483 187 V N 1.504 121.067 119.914 -0.585 0.000 2.789 187 V HA 0.779 4.899 4.120 0.000 0.000 0.311 187 V C -1.086 174.717 176.094 -0.485 0.000 1.073 187 V CA -0.139 61.710 62.300 -0.752 0.000 0.921 187 V CB 2.373 33.318 31.823 -1.462 0.000 1.009 187 V HN 1.136 nan 8.190 nan 0.000 0.426 188 T N 5.674 120.024 114.554 -0.340 0.000 2.809 188 T HA 0.662 5.012 4.350 0.000 0.000 0.284 188 T C -0.631 173.957 174.700 -0.187 0.000 0.992 188 T CA -0.282 61.685 62.100 -0.222 0.000 0.957 188 T CB 1.257 70.046 68.868 -0.131 0.000 0.942 188 T HN 1.065 nan 8.240 nan 0.000 0.439 189 V N 1.799 121.622 119.914 -0.151 0.000 3.074 189 V HA 0.824 4.944 4.120 0.000 0.000 0.314 189 V C -3.112 172.967 176.094 -0.024 0.000 1.117 189 V CA -3.460 58.791 62.300 -0.082 0.000 1.014 189 V CB 1.761 33.546 31.823 -0.063 0.000 1.057 189 V HN 0.450 nan 8.190 nan 0.000 0.438 190 P HA 0.203 nan 4.420 nan 0.000 0.268 190 P C 0.900 178.236 177.300 0.060 0.000 1.204 190 P CA 0.308 63.422 63.100 0.022 0.000 0.768 190 P CB 0.876 32.587 31.700 0.019 0.000 0.842 191 S N 0.866 116.607 115.700 0.067 0.000 2.465 191 S HA -0.163 4.307 4.470 0.000 0.000 0.241 191 S C 1.614 176.273 174.600 0.098 0.000 1.000 191 S CA 1.296 59.562 58.200 0.111 0.000 0.964 191 S CB -1.088 62.167 63.200 0.091 0.000 0.763 191 S HN 0.554 nan 8.310 nan 0.000 0.512 192 S N 1.450 117.188 115.700 0.063 0.000 2.603 192 S HA -0.011 4.459 4.470 0.000 0.000 0.220 192 S C 1.591 176.221 174.600 0.050 0.000 0.967 192 S CA 0.660 58.886 58.200 0.043 0.000 0.920 192 S CB -0.762 62.454 63.200 0.027 0.000 0.773 192 S HN 0.751 nan 8.310 nan 0.000 0.529 193 T N -4.113 110.492 114.554 0.085 0.000 3.022 193 T HA 0.261 4.611 4.350 0.000 0.000 0.250 193 T C -0.266 174.536 174.700 0.169 0.000 1.060 193 T CA -0.535 61.624 62.100 0.098 0.000 1.013 193 T CB -0.281 68.641 68.868 0.090 0.000 0.982 193 T HN 0.543 nan 8.240 nan 0.000 0.508 194 W N 2.557 123.856 121.300 -0.002 0.000 2.998 194 W HA 0.547 5.207 4.660 -0.000 0.000 0.335 194 W C -2.500 174.023 176.519 0.006 0.000 1.110 194 W CA -2.276 55.071 57.345 0.005 0.000 1.230 194 W CB 2.194 31.654 29.460 -0.001 0.000 1.405 194 W HN -0.245 nan 8.180 nan 0.000 0.493 195 P HA -0.056 nan 4.420 nan 0.000 0.249 195 P C 1.265 178.299 177.300 -0.443 0.000 1.229 195 P CA 1.112 63.493 63.100 -1.197 0.000 0.788 195 P CB 0.247 31.135 31.700 -1.353 0.000 1.072 196 S N 0.008 115.567 115.700 -0.235 0.000 2.380 196 S HA -0.190 4.280 4.470 0.000 0.000 0.229 196 S C 0.786 175.348 174.600 -0.063 0.000 1.043 196 S CA 0.998 59.129 58.200 -0.116 0.000 1.038 196 S CB -0.942 62.223 63.200 -0.058 0.000 0.872 196 S HN 0.301 nan 8.310 nan 0.000 0.456 197 E N 0.944 121.137 120.200 -0.011 0.000 2.191 197 E HA 0.455 4.805 4.350 0.000 0.000 0.274 197 E C -0.881 175.786 176.600 0.112 0.000 0.948 197 E CA -0.545 55.884 56.400 0.048 0.000 0.802 197 E CB 1.521 31.264 29.700 0.071 0.000 1.137 197 E HN 0.094 nan 8.360 nan 0.000 0.397 198 T N 1.506 116.128 114.554 0.113 0.000 2.916 198 T HA 0.185 4.535 4.350 0.000 0.000 0.303 198 T C -0.341 174.508 174.700 0.248 0.000 1.025 198 T CA -0.187 62.017 62.100 0.174 0.000 1.142 198 T CB 0.372 69.311 68.868 0.118 0.000 0.947 198 T HN 0.084 nan 8.240 nan 0.000 0.544 199 V N 4.102 124.226 119.914 0.350 0.000 2.443 199 V HA 0.444 4.564 4.120 0.000 0.000 0.293 199 V C 0.048 176.341 176.094 0.332 0.000 1.021 199 V CA -0.733 61.764 62.300 0.327 0.000 0.848 199 V CB 2.073 34.050 31.823 0.256 0.000 0.998 199 V HN 0.997 nan 8.190 nan 0.000 0.424 200 T N 3.201 117.934 114.554 0.298 0.000 2.863 200 T HA 0.329 4.679 4.350 0.000 0.000 0.285 200 T C -0.566 174.113 174.700 -0.035 0.000 1.009 200 T CA -0.362 61.833 62.100 0.158 0.000 0.989 200 T CB 1.668 70.578 68.868 0.070 0.000 1.004 200 T HN 0.745 nan 8.240 nan 0.000 0.455 201 c N 3.965 122.366 118.600 -0.332 0.000 2.285 201 c HA 0.565 5.135 4.570 0.000 0.000 0.335 201 c C -0.239 173.551 174.090 -0.500 0.000 1.267 201 c CA -0.709 55.077 56.329 -0.906 0.000 1.762 201 c CB -1.688 40.334 42.510 -0.813 0.000 2.365 201 c HN 0.901 nan 8.230 nan 0.000 0.527 202 N N 3.867 122.265 118.700 -0.503 0.000 2.446 202 N HA 0.601 5.341 4.740 0.000 0.000 0.265 202 N C -1.214 174.131 175.510 -0.275 0.000 0.975 202 N CA -0.419 52.458 53.050 -0.288 0.000 0.928 202 N CB 1.843 40.214 38.487 -0.193 0.000 1.160 202 N HN 0.469 nan 8.380 nan 0.000 0.495 203 V N 1.009 120.793 119.914 -0.217 0.000 2.495 203 V HA 0.858 4.978 4.120 0.000 0.000 0.298 203 V C -0.381 175.628 176.094 -0.143 0.000 1.031 203 V CA -0.857 61.326 62.300 -0.196 0.000 0.871 203 V CB 1.501 33.199 31.823 -0.208 0.000 0.988 203 V HN 0.751 nan 8.190 nan 0.000 0.432 204 A N 2.833 125.575 122.820 -0.130 0.000 2.356 204 A HA 0.702 5.022 4.320 0.000 0.000 0.310 204 A C -0.798 176.751 177.584 -0.058 0.000 1.075 204 A CA -0.490 51.495 52.037 -0.087 0.000 0.746 204 A CB 0.899 19.849 19.000 -0.084 0.000 1.221 204 A HN 0.993 nan 8.150 nan 0.000 0.443 205 H N 4.450 123.425 119.070 -0.159 0.000 2.786 205 H HA 0.279 4.835 4.556 0.000 0.000 0.284 205 H C -2.249 173.015 175.328 -0.105 0.000 1.104 205 H CA -1.970 53.977 56.048 -0.169 0.000 1.339 205 H CB 1.679 31.343 29.762 -0.164 0.000 1.427 205 H HN 0.382 nan 8.280 nan 0.000 0.497 206 P HA -0.189 nan 4.420 nan 0.000 0.215 206 P C 1.403 178.525 177.300 -0.297 0.000 1.157 206 P CA 2.013 64.975 63.100 -0.230 0.000 0.874 206 P CB 0.200 31.791 31.700 -0.183 0.000 0.790 207 A N -0.255 122.263 122.820 -0.503 0.000 1.978 207 A HA -0.174 4.146 4.320 0.000 0.000 0.220 207 A C 2.069 179.509 177.584 -0.240 0.000 1.170 207 A CA 2.289 54.096 52.037 -0.383 0.000 0.636 207 A CB -1.347 17.399 19.000 -0.422 0.000 0.810 207 A HN 0.375 nan 8.150 nan 0.000 0.448 208 S N -2.273 113.279 115.700 -0.246 0.000 2.568 208 S HA 0.310 4.780 4.470 0.000 0.000 0.232 208 S C 0.488 175.086 174.600 -0.004 0.000 0.975 208 S CA 0.623 58.828 58.200 0.008 0.000 0.949 208 S CB -0.254 63.083 63.200 0.228 0.000 0.829 208 S HN 0.654 nan 8.310 nan 0.000 0.479 209 S N 1.747 117.410 115.700 -0.062 0.000 3.559 209 S HA -0.131 4.339 4.470 0.000 0.000 0.369 209 S C 0.311 174.903 174.600 -0.014 0.000 0.987 209 S CA 1.005 59.180 58.200 -0.041 0.000 1.187 209 S CB -2.330 60.853 63.200 -0.029 0.000 0.914 209 S HN 1.139 nan 8.310 nan 0.000 0.480 210 T N -1.247 113.308 114.554 0.002 0.000 2.893 210 T HA 0.726 5.076 4.350 0.000 0.000 0.291 210 T C -0.842 173.851 174.700 -0.013 0.000 1.028 210 T CA -1.073 61.031 62.100 0.007 0.000 0.995 210 T CB 2.331 71.218 68.868 0.031 0.000 1.051 210 T HN 0.520 nan 8.240 nan 0.000 0.470 211 K N 0.633 121.015 120.400 -0.030 0.000 2.426 211 K HA 0.798 5.119 4.320 0.000 0.000 0.251 211 K C -1.813 174.751 176.600 -0.060 0.000 0.941 211 K CA -1.041 55.215 56.287 -0.052 0.000 0.808 211 K CB 2.441 34.910 32.500 -0.052 0.000 1.265 211 K HN 0.427 nan 8.250 nan 0.000 0.432 212 V N 2.040 121.902 119.914 -0.086 0.000 2.638 212 V HA 0.288 4.408 4.120 0.000 0.000 0.306 212 V C -1.428 174.602 176.094 -0.106 0.000 1.052 212 V CA -0.809 61.436 62.300 -0.090 0.000 0.885 212 V CB 1.979 33.735 31.823 -0.111 0.000 0.999 212 V HN 0.874 nan 8.190 nan 0.000 0.424 213 D N 3.845 124.196 120.400 -0.081 0.000 2.464 213 D HA 0.319 4.959 4.640 0.000 0.000 0.243 213 D C -0.388 175.876 176.300 -0.059 0.000 1.104 213 D CA -0.535 53.417 54.000 -0.080 0.000 0.883 213 D CB 2.009 42.779 40.800 -0.049 0.000 1.050 213 D HN 0.281 nan 8.370 nan 0.000 0.524 214 K N 1.874 122.224 120.400 -0.082 0.000 2.281 214 K HA 0.170 4.490 4.320 0.000 0.000 0.272 214 K C -0.189 176.420 176.600 0.014 0.000 1.048 214 K CA -0.658 55.608 56.287 -0.034 0.000 0.898 214 K CB 0.961 33.432 32.500 -0.049 0.000 1.128 214 K HN 0.055 nan 8.250 nan 0.000 0.460 215 K N 4.758 125.195 120.400 0.062 0.000 2.326 215 K HA 0.164 4.484 4.320 0.000 0.000 0.275 215 K C -0.403 176.307 176.600 0.182 0.000 1.018 215 K CA -0.455 55.908 56.287 0.126 0.000 0.962 215 K CB 0.514 33.085 32.500 0.119 0.000 0.953 215 K HN 0.504 nan 8.250 nan 0.000 0.475 216 I N 6.410 127.144 120.570 0.273 0.000 2.297 216 I HA 0.118 4.288 4.170 0.000 0.000 0.291 216 I C 0.067 176.508 176.117 0.540 0.000 1.033 216 I CA -0.465 61.030 61.300 0.326 0.000 1.253 216 I CB 0.434 38.570 38.000 0.226 0.000 1.396 216 I HN 0.380 nan 8.210 nan 0.000 0.476 217 V N 5.583 125.751 119.914 0.423 0.000 2.864 217 V HA 0.725 4.845 4.120 0.000 0.000 0.314 217 V C -2.597 173.732 176.094 0.392 0.000 1.073 217 V CA -2.366 60.164 62.300 0.382 0.000 0.956 217 V CB 1.560 33.486 31.823 0.172 0.000 1.023 217 V HN 0.430 nan 8.190 nan 0.000 0.435 218 P HA 0.231 nan 4.420 nan 0.000 0.269 218 P C -0.202 177.191 177.300 0.155 0.000 1.211 218 P CA 0.037 63.265 63.100 0.213 0.000 0.781 218 P CB 0.369 32.060 31.700 -0.015 0.000 0.877 219 R N 0.682 121.266 120.500 0.140 0.000 2.519 219 R HA 0.341 4.681 4.340 0.000 0.000 0.244 219 R C 0.004 176.340 176.300 0.060 0.000 1.241 219 R CA -0.469 55.688 56.100 0.095 0.000 1.120 219 R CB -0.026 30.327 30.300 0.088 0.000 1.333 219 R HN 0.562 nan 8.270 nan 0.000 0.587 220 D N 0.000 120.429 120.400 0.048 0.000 6.856 220 D HA 0.000 4.640 4.640 0.000 0.000 0.175 220 D CA 0.000 54.020 54.000 0.033 0.000 0.868 220 D CB 0.000 40.817 40.800 0.028 0.000 0.688 220 D HN 0.000 nan 8.370 nan 0.000 0.683