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 2b1a_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSX ASGTPGQRIS IScSGTNVEN NYVYWYQHLP GTAPKLLIYR DATA SEQUENCE NDHRSSGIPD RFSASKSGTS ASLAISGLRP EDEGDYYcAA WDDSDWVFGG DATA SEQUENCE GTKLTLAQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPVKAGVE TTTPSKQSXN NKYAASSYLS LTPEQWKSHK SYScQVTHEG DATA SEQUENCE XXSTVEKTVA PT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 1 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 2 S N 0.650 116.351 115.700 0.001 0.000 3.149 2 S HA 0.487 4.958 4.470 0.001 0.000 0.228 2 S C -0.124 174.469 174.600 -0.012 0.000 1.393 2 S CA -0.383 57.813 58.200 -0.007 0.000 1.224 2 S CB -0.031 63.172 63.200 0.005 0.000 1.112 2 S HN 0.067 nan 8.310 nan 0.000 0.502 3 V N 1.731 121.637 119.914 -0.015 0.000 2.588 3 V HA 0.491 4.612 4.120 0.001 0.000 0.304 3 V C -0.374 175.707 176.094 -0.022 0.000 1.042 3 V CA -0.859 61.436 62.300 -0.009 0.000 0.877 3 V CB 1.677 33.503 31.823 0.005 0.000 0.996 3 V HN 0.570 nan 8.190 nan 0.000 0.425 4 L N 3.581 124.789 121.223 -0.025 0.000 2.313 4 L HA 0.626 4.966 4.340 0.001 0.000 0.283 4 L C 0.007 176.881 176.870 0.006 0.000 1.013 4 L CA -0.209 54.612 54.840 -0.032 0.000 0.816 4 L CB 1.997 44.008 42.059 -0.080 0.000 1.236 4 L HN 0.622 nan 8.230 nan 0.000 0.419 5 T N 2.725 117.286 114.554 0.012 0.000 2.794 5 T HA 0.479 4.829 4.350 0.001 0.000 0.280 5 T C -0.366 174.360 174.700 0.043 0.000 0.987 5 T CA -0.593 61.524 62.100 0.029 0.000 0.993 5 T CB 1.661 70.543 68.868 0.023 0.000 0.939 5 T HN 0.493 nan 8.240 nan 0.000 0.449 6 Q N 2.063 121.894 119.800 0.052 0.000 2.413 6 Q HA 0.444 4.785 4.340 0.001 0.000 0.276 6 Q C -2.634 173.394 176.000 0.047 0.000 1.099 6 Q CA -2.383 53.461 55.803 0.069 0.000 0.814 6 Q CB 1.921 30.712 28.738 0.087 0.000 1.379 6 Q HN 0.359 nan 8.270 nan 0.000 0.436 7 P HA 0.088 nan 4.420 nan 0.000 0.271 7 P C -2.184 175.124 177.300 0.013 0.000 1.216 7 P CA -1.126 61.986 63.100 0.021 0.000 0.776 7 P CB 0.325 32.033 31.700 0.014 0.000 0.881 8 P HA -0.077 nan 4.420 nan 0.000 0.221 8 P C 0.131 177.421 177.300 -0.016 0.000 1.150 8 P CA 1.173 64.269 63.100 -0.006 0.000 0.800 8 P CB 0.204 31.899 31.700 -0.008 0.000 0.787 12 S N -0.135 115.536 115.700 -0.049 0.000 2.546 12 S HA 0.967 5.437 4.470 0.001 0.000 0.274 12 S C -0.156 174.423 174.600 -0.034 0.000 1.121 12 S CA -0.187 57.988 58.200 -0.042 0.000 0.887 12 S CB 1.660 64.824 63.200 -0.060 0.000 1.094 12 S HN 2.435 nan 8.310 nan 0.000 0.474 13 G N 0.457 109.246 108.800 -0.018 0.000 2.682 13 G HA2 0.722 4.682 3.960 0.001 0.000 0.290 13 G HA3 0.722 4.682 3.960 0.001 0.000 0.290 13 G C -0.713 174.192 174.900 0.009 0.000 1.425 13 G CA -0.234 44.856 45.100 -0.017 0.000 0.807 13 G HN 1.164 nan 8.290 nan 0.000 0.482 14 T N -1.129 113.428 114.554 0.006 0.000 2.943 14 T HA 0.708 5.059 4.350 0.001 0.000 0.284 14 T C -2.801 171.902 174.700 0.006 0.000 1.015 14 T CA -1.868 60.244 62.100 0.020 0.000 1.042 14 T CB 1.859 70.739 68.868 0.020 0.000 1.055 14 T HN 0.231 nan 8.240 nan 0.000 0.500 15 P HA 0.280 nan 4.420 nan 0.000 0.262 15 P C 1.113 178.407 177.300 -0.010 0.000 1.182 15 P CA 1.266 64.369 63.100 0.004 0.000 0.761 15 P CB 0.225 31.933 31.700 0.014 0.000 0.795 16 G N 1.880 110.665 108.800 -0.024 0.000 2.313 16 G HA2 -0.201 3.760 3.960 0.001 0.000 0.215 16 G HA3 -0.201 3.760 3.960 0.001 0.000 0.215 16 G C 0.215 175.086 174.900 -0.048 0.000 1.023 16 G CA -0.431 44.650 45.100 -0.033 0.000 0.626 16 G HN 0.549 nan 8.290 nan 0.000 0.503 17 Q N 0.479 120.251 119.800 -0.048 0.000 2.492 17 Q HA 0.437 4.777 4.340 0.001 0.000 0.238 17 Q C 0.510 176.456 176.000 -0.090 0.000 1.045 17 Q CA -0.091 55.677 55.803 -0.059 0.000 0.934 17 Q CB 0.746 29.454 28.738 -0.050 0.000 1.276 17 Q HN 0.456 nan 8.270 nan 0.000 0.521 18 R N 1.375 121.819 120.500 -0.094 0.000 2.346 18 R HA 0.430 4.770 4.340 0.001 0.000 0.311 18 R C -1.024 175.204 176.300 -0.120 0.000 0.983 18 R CA -0.391 55.635 56.100 -0.122 0.000 0.880 18 R CB 0.450 30.684 30.300 -0.110 0.000 1.100 18 R HN 0.567 nan 8.270 nan 0.000 0.453 19 I N -0.434 120.043 120.570 -0.155 0.000 2.892 19 I HA 0.537 4.707 4.170 0.001 0.000 0.306 19 I C -0.858 175.149 176.117 -0.183 0.000 1.078 19 I CA -0.581 60.630 61.300 -0.149 0.000 1.032 19 I CB 2.467 40.380 38.000 -0.145 0.000 1.229 19 I HN 0.392 nan 8.210 nan 0.000 0.435 20 S N 3.908 119.513 115.700 -0.157 0.000 2.707 20 S HA 0.682 5.153 4.470 0.001 0.000 0.303 20 S C -0.796 173.715 174.600 -0.149 0.000 1.132 20 S CA -0.516 57.581 58.200 -0.171 0.000 1.046 20 S CB 0.415 63.541 63.200 -0.124 0.000 1.004 20 S HN 0.562 nan 8.310 nan 0.000 0.483 21 I N 3.961 124.408 120.570 -0.206 0.000 2.365 21 I HA 0.320 4.490 4.170 0.001 0.000 0.291 21 I C 0.219 176.340 176.117 0.007 0.000 1.004 21 I CA -0.142 61.095 61.300 -0.105 0.000 1.311 21 I CB 1.758 39.685 38.000 -0.121 0.000 1.401 21 I HN 0.493 nan 8.210 nan 0.000 0.491 22 S N 4.929 120.699 115.700 0.116 0.000 2.565 22 S HA 0.515 4.985 4.470 0.001 0.000 0.290 22 S C -0.832 173.928 174.600 0.267 0.000 1.150 22 S CA -0.654 57.647 58.200 0.168 0.000 1.058 22 S CB 1.842 65.091 63.200 0.082 0.000 1.032 22 S HN 0.738 nan 8.310 nan 0.000 0.510 23 c N 2.429 121.189 118.600 0.268 0.000 2.551 23 c HA 0.760 5.330 4.570 0.001 0.000 0.332 23 c C -0.353 173.787 174.090 0.083 0.000 1.139 23 c CA -0.395 56.030 56.329 0.161 0.000 1.328 23 c CB 0.546 43.110 42.510 0.089 0.000 1.903 23 c HN 0.793 nan 8.230 nan 0.000 0.459 24 S N 3.665 119.390 115.700 0.041 0.000 2.596 24 S HA 0.800 5.271 4.470 0.001 0.000 0.318 24 S C 0.268 174.867 174.600 -0.001 0.000 1.097 24 S CA 0.310 58.524 58.200 0.023 0.000 1.080 24 S CB 0.868 64.083 63.200 0.025 0.000 0.991 24 S HN 1.207 nan 8.310 nan 0.000 0.471 25 G N 1.850 110.643 108.800 -0.012 0.000 3.122 25 G HA2 0.581 4.541 3.960 0.001 0.000 0.180 25 G HA3 0.581 4.541 3.960 0.001 0.000 0.180 25 G C 0.675 175.565 174.900 -0.016 0.000 1.279 25 G CA 0.263 45.347 45.100 -0.027 0.000 0.987 25 G HN 0.746 nan 8.290 nan 0.000 0.589 26 T N -3.429 111.113 114.554 -0.020 0.000 3.358 26 T HA 0.099 4.449 4.350 0.001 0.000 0.263 26 T C 1.644 176.336 174.700 -0.013 0.000 0.998 26 T CA 1.307 63.400 62.100 -0.012 0.000 1.130 26 T CB -0.412 68.450 68.868 -0.009 0.000 1.165 26 T HN 0.876 nan 8.240 nan 0.000 0.426 27 N N 1.542 120.235 118.700 -0.012 0.000 2.999 27 N HA -0.323 4.417 4.740 0.001 0.000 0.171 27 N C 1.279 176.769 175.510 -0.033 0.000 0.209 27 N CA 2.183 55.221 53.050 -0.020 0.000 2.029 27 N CB -1.782 36.671 38.487 -0.057 0.000 1.212 27 N HN 0.381 nan 8.380 nan 0.000 0.415 28 V N 2.027 121.912 119.914 -0.049 0.000 2.407 28 V HA -0.167 3.954 4.120 0.001 0.000 0.248 28 V C 2.796 178.872 176.094 -0.031 0.000 1.055 28 V CA 2.468 64.737 62.300 -0.052 0.000 1.049 28 V CB -0.826 30.966 31.823 -0.051 0.000 0.662 28 V HN 0.460 nan 8.190 nan 0.000 0.455 29 E N -0.058 120.128 120.200 -0.023 0.000 2.153 29 E HA -0.200 4.151 4.350 0.001 0.000 0.194 29 E C 1.750 178.334 176.600 -0.027 0.000 0.988 29 E CA 1.428 57.817 56.400 -0.018 0.000 0.811 29 E CB 0.119 29.811 29.700 -0.014 0.000 0.746 29 E HN 0.616 nan 8.360 nan 0.000 0.466 30 N N -0.487 118.191 118.700 -0.037 0.000 2.419 30 N HA 0.040 4.780 4.740 0.001 0.000 0.216 30 N C -0.244 175.205 175.510 -0.101 0.000 1.118 30 N CA -0.054 52.962 53.050 -0.058 0.000 0.850 30 N CB 0.273 38.732 38.487 -0.047 0.000 1.292 30 N HN 0.003 nan 8.380 nan 0.000 0.467 31 N N 0.895 119.555 118.700 -0.066 0.000 2.493 31 N HA 0.124 4.864 4.740 0.001 0.000 0.275 31 N C -0.394 175.095 175.510 -0.036 0.000 1.186 31 N CA -0.162 52.855 53.050 -0.056 0.000 0.978 31 N CB 0.379 38.918 38.487 0.086 0.000 1.184 31 N HN 0.003 nan 8.380 nan 0.000 0.487 32 Y N -0.008 120.348 120.300 0.095 0.000 2.610 32 Y HA 0.053 4.603 4.550 0.001 0.000 0.332 32 Y C 0.728 176.439 175.900 -0.315 0.000 1.201 32 Y CA -0.101 57.945 58.100 -0.090 0.000 1.465 32 Y CB 0.238 38.679 38.460 -0.032 0.000 1.283 32 Y HN 0.044 nan 8.280 nan 0.000 0.563 33 V N 4.967 124.730 119.914 -0.251 0.000 2.532 33 V HA 0.369 4.490 4.120 0.001 0.000 0.295 33 V C -0.762 174.973 176.094 -0.598 0.000 1.041 33 V CA -1.074 61.003 62.300 -0.370 0.000 0.926 33 V CB 0.979 32.678 31.823 -0.207 0.000 0.992 33 V HN 0.546 nan 8.190 nan 0.000 0.457 34 Y N 1.362 121.578 120.300 -0.140 0.000 2.536 34 Y HA 0.623 5.174 4.550 0.001 0.000 0.347 34 Y C -0.773 175.050 175.900 -0.130 0.000 1.000 34 Y CA -0.878 57.222 58.100 0.001 0.000 1.051 34 Y CB 1.851 40.406 38.460 0.159 0.000 1.259 34 Y HN 0.582 nan 8.280 nan 0.000 0.468 35 W N 1.627 123.035 121.300 0.181 0.000 2.739 35 W HA 0.619 5.279 4.660 0.001 0.000 0.331 35 W C -1.588 174.960 176.519 0.048 0.000 1.049 35 W CA -0.765 56.704 57.345 0.207 0.000 1.234 35 W CB 1.284 30.849 29.460 0.175 0.000 1.404 35 W HN 0.334 nan 8.180 nan 0.000 0.477 36 Y N 1.492 122.131 120.300 0.564 0.000 2.446 36 Y HA 0.366 4.917 4.550 0.001 0.000 0.345 36 Y C 0.083 176.220 175.900 0.395 0.000 0.984 36 Y CA -1.214 57.137 58.100 0.417 0.000 1.058 36 Y CB 2.155 40.836 38.460 0.368 0.000 1.220 36 Y HN 0.294 nan 8.280 nan 0.000 0.455 37 Q N 2.953 122.953 119.800 0.332 0.000 2.274 37 Q HA 0.319 4.659 4.340 0.001 0.000 0.260 37 Q C -1.666 174.420 176.000 0.143 0.000 0.974 37 Q CA -0.655 55.156 55.803 0.015 0.000 0.876 37 Q CB 1.224 29.934 28.738 -0.046 0.000 1.297 37 Q HN 0.903 nan 8.270 nan 0.000 0.446 38 H N 5.196 124.213 119.070 -0.088 0.000 3.078 38 H HA 0.373 4.929 4.556 0.001 0.000 0.319 38 H C -1.346 173.962 175.328 -0.033 0.000 0.995 38 H CA -0.509 55.548 56.048 0.016 0.000 1.417 38 H CB 0.671 30.527 29.762 0.155 0.000 1.598 38 H HN 0.586 nan 8.280 nan 0.000 0.515 39 L N 5.363 126.545 121.223 -0.068 0.000 2.334 39 L HA 0.447 4.787 4.340 0.001 0.000 0.270 39 L C -2.195 174.572 176.870 -0.171 0.000 1.018 39 L CA -2.367 52.411 54.840 -0.104 0.000 0.811 39 L CB 1.466 43.515 42.059 -0.016 0.000 1.271 39 L HN 0.536 nan 8.230 nan 0.000 0.443 40 P HA 0.041 nan 4.420 nan 0.000 0.262 40 P C 0.692 177.957 177.300 -0.058 0.000 1.182 40 P CA 0.739 63.779 63.100 -0.100 0.000 0.761 40 P CB 0.543 32.219 31.700 -0.039 0.000 0.795 41 G N 1.707 110.476 108.800 -0.052 0.000 2.162 41 G HA2 -0.201 3.759 3.960 0.001 0.000 0.260 41 G HA3 -0.201 3.759 3.960 0.001 0.000 0.260 41 G C 0.206 175.113 174.900 0.012 0.000 0.976 41 G CA 0.402 45.495 45.100 -0.011 0.000 0.655 41 G HN 0.887 nan 8.290 nan 0.000 0.533 42 T N -2.368 112.199 114.554 0.022 0.000 2.900 42 T HA 0.876 5.226 4.350 0.001 0.000 0.295 42 T C 0.265 175.062 174.700 0.161 0.000 1.044 42 T CA 0.551 62.691 62.100 0.068 0.000 0.995 42 T CB 2.124 71.028 68.868 0.060 0.000 1.072 42 T HN 1.784 nan 8.240 nan 0.000 0.473 43 A N 3.432 126.329 122.820 0.128 0.000 2.406 43 A HA 0.619 4.940 4.320 0.001 0.000 0.243 43 A C -2.269 175.397 177.584 0.137 0.000 1.082 43 A CA -1.242 50.859 52.037 0.106 0.000 0.786 43 A CB -0.992 18.023 19.000 0.025 0.000 1.029 43 A HN 0.751 nan 8.150 nan 0.000 0.495 44 P HA 0.127 nan 4.420 nan 0.000 0.266 44 P C -0.609 176.804 177.300 0.189 0.000 1.193 44 P CA 0.315 63.399 63.100 -0.026 0.000 0.770 44 P CB 0.368 31.866 31.700 -0.337 0.000 0.836 45 K N 2.947 123.525 120.400 0.296 0.000 2.463 45 K HA 0.334 4.654 4.320 0.001 0.000 0.255 45 K C -1.026 175.673 176.600 0.165 0.000 0.942 45 K CA -1.006 55.410 56.287 0.214 0.000 0.814 45 K CB 0.810 33.373 32.500 0.105 0.000 1.122 45 K HN 0.230 nan 8.250 nan 0.000 0.425 46 L N 6.137 127.370 121.223 0.017 0.000 2.477 46 L HA 0.065 4.406 4.340 0.001 0.000 0.272 46 L C 0.257 177.054 176.870 -0.123 0.000 1.157 46 L CA 0.674 55.313 54.840 -0.335 0.000 0.889 46 L CB 0.229 42.166 42.059 -0.203 0.000 1.158 46 L HN 0.859 nan 8.230 nan 0.000 0.473 47 L N 5.151 126.319 121.223 -0.091 0.000 2.349 47 L HA 0.255 4.596 4.340 0.001 0.000 0.200 47 L C 0.149 177.071 176.870 0.086 0.000 1.064 47 L CA 0.203 55.032 54.840 -0.019 0.000 0.821 47 L CB 0.200 42.265 42.059 0.010 0.000 1.027 47 L HN 0.448 nan 8.230 nan 0.000 0.476 48 I N -0.697 119.980 120.570 0.180 0.000 2.647 48 I HA 0.276 4.446 4.170 0.001 0.000 0.295 48 I C -1.012 175.296 176.117 0.319 0.000 1.078 48 I CA -0.633 60.799 61.300 0.220 0.000 1.048 48 I CB 1.887 40.048 38.000 0.269 0.000 1.239 48 I HN 0.006 nan 8.210 nan 0.000 0.421 49 Y N 2.210 122.623 120.300 0.189 0.000 2.570 49 Y HA 0.678 5.228 4.550 0.001 0.000 0.345 49 Y C 0.240 176.173 175.900 0.055 0.000 1.014 49 Y CA -1.580 56.641 58.100 0.201 0.000 1.063 49 Y CB 1.078 39.703 38.460 0.274 0.000 1.272 49 Y HN 0.568 nan 8.280 nan 0.000 0.477 50 R N 3.278 123.692 120.500 -0.143 0.000 3.158 50 R HA -0.315 4.025 4.340 0.001 0.000 0.244 50 R C -0.169 176.129 176.300 -0.003 0.000 0.900 50 R CA 0.921 56.919 56.100 -0.171 0.000 0.618 50 R CB -1.818 28.360 30.300 -0.204 0.000 1.061 50 R HN 1.018 nan 8.270 nan 0.000 0.471 51 N N -1.052 117.602 118.700 -0.077 0.000 1.710 51 N HA -0.238 4.502 4.740 0.001 0.000 0.213 51 N C 0.466 175.958 175.510 -0.030 0.000 1.023 51 N CA 2.361 55.403 53.050 -0.012 0.000 4.075 51 N CB -1.032 37.467 38.487 0.019 0.000 0.686 51 N HN 0.711 nan 8.380 nan 0.000 0.276 52 D N -0.908 119.364 120.400 -0.213 0.000 2.567 52 D HA 0.157 4.798 4.640 0.001 0.000 0.268 52 D C -0.557 175.482 176.300 -0.435 0.000 1.448 52 D CA -0.175 53.660 54.000 -0.274 0.000 0.811 52 D CB -0.986 39.658 40.800 -0.259 0.000 1.192 52 D HN 0.467 nan 8.370 nan 0.000 0.488 53 H N 0.803 119.647 119.070 -0.375 0.000 2.552 53 H HA 0.386 4.942 4.556 0.001 0.000 0.311 53 H C 0.198 175.232 175.328 -0.491 0.000 1.071 53 H CA -0.589 55.108 56.048 -0.586 0.000 1.307 53 H CB 1.353 30.379 29.762 -1.227 0.000 1.416 53 H HN -0.127 nan 8.280 nan 0.000 0.464 54 R N 2.538 122.993 120.500 -0.075 0.000 2.491 54 R HA 0.132 4.472 4.340 0.001 0.000 0.283 54 R C -0.245 176.186 176.300 0.218 0.000 1.072 54 R CA -0.159 55.977 56.100 0.060 0.000 1.048 54 R CB 0.530 30.875 30.300 0.074 0.000 0.983 54 R HN 0.590 nan 8.270 nan 0.000 0.450 55 S N 1.539 117.399 115.700 0.266 0.000 2.585 55 S HA 0.035 4.506 4.470 0.001 0.000 0.273 55 S C -0.194 174.503 174.600 0.161 0.000 1.339 55 S CA -0.498 57.876 58.200 0.290 0.000 1.028 55 S CB 0.858 64.160 63.200 0.171 0.000 0.906 55 S HN 0.724 nan 8.310 nan 0.000 0.528 56 S N 1.919 117.694 115.700 0.124 0.000 2.568 56 S HA 0.442 4.912 4.470 0.001 0.000 0.282 56 S C 1.398 176.031 174.600 0.055 0.000 1.338 56 S CA -0.107 58.142 58.200 0.081 0.000 1.045 56 S CB 0.322 63.556 63.200 0.055 0.000 0.873 56 S HN 1.548 nan 8.310 nan 0.000 0.516 57 G N 1.024 109.855 108.800 0.051 0.000 2.245 57 G HA2 -0.233 3.727 3.960 0.001 0.000 0.264 57 G HA3 -0.233 3.727 3.960 0.001 0.000 0.264 57 G C 0.127 175.052 174.900 0.042 0.000 0.985 57 G CA 0.239 45.364 45.100 0.042 0.000 0.625 57 G HN 0.708 nan 8.290 nan 0.000 0.536 58 I N 2.493 123.088 120.570 0.043 0.000 2.474 58 I HA 0.290 4.460 4.170 0.001 0.000 0.287 58 I C -1.674 174.502 176.117 0.099 0.000 1.048 58 I CA -2.568 58.746 61.300 0.023 0.000 1.383 58 I CB 0.557 38.541 38.000 -0.027 0.000 1.412 58 I HN -0.090 nan 8.210 nan 0.000 0.531 59 P HA 0.077 nan 4.420 nan 0.000 0.271 59 P C 0.106 177.561 177.300 0.258 0.000 1.216 59 P CA -0.164 63.071 63.100 0.224 0.000 0.776 59 P CB 0.428 32.300 31.700 0.287 0.000 0.881 60 D N 2.085 122.569 120.400 0.140 0.000 2.363 60 D HA -0.130 4.510 4.640 0.001 0.000 0.226 60 D C 1.167 177.492 176.300 0.043 0.000 1.020 60 D CA 0.439 54.495 54.000 0.094 0.000 0.892 60 D CB -0.439 40.392 40.800 0.052 0.000 0.900 60 D HN 0.404 nan 8.370 nan 0.000 0.531 61 R N -0.258 120.249 120.500 0.011 0.000 2.323 61 R HA 0.060 4.400 4.340 0.001 0.000 0.198 61 R C -0.342 175.768 176.300 -0.316 0.000 0.988 61 R CA -0.005 56.004 56.100 -0.151 0.000 1.041 61 R CB -0.603 29.571 30.300 -0.209 0.000 0.926 61 R HN 0.072 nan 8.270 nan 0.000 0.476 62 F N 2.055 121.977 119.950 -0.046 0.000 2.410 62 F HA 0.294 4.821 4.527 0.001 0.000 0.349 62 F C 0.394 176.140 175.800 -0.090 0.000 1.117 62 F CA -0.270 57.686 58.000 -0.073 0.000 1.104 62 F CB 1.643 40.627 39.000 -0.027 0.000 1.122 62 F HN 0.056 nan 8.300 nan 0.000 0.483 63 S N 1.712 117.410 115.700 -0.003 0.000 2.607 63 S HA 0.976 5.447 4.470 0.001 0.000 0.273 63 S C -1.066 173.446 174.600 -0.146 0.000 1.148 63 S CA -0.937 57.225 58.200 -0.063 0.000 0.833 63 S CB 1.933 65.083 63.200 -0.083 0.000 1.130 63 S HN 0.914 nan 8.310 nan 0.000 0.470 64 A N 0.696 123.437 122.820 -0.132 0.000 2.594 64 A HA 0.993 5.313 4.320 0.001 0.000 0.291 64 A C -0.468 177.073 177.584 -0.072 0.000 1.105 64 A CA -0.347 51.602 52.037 -0.147 0.000 0.694 64 A CB 1.343 20.273 19.000 -0.117 0.000 1.291 64 A HN 2.124 nan 8.150 nan 0.000 0.410 65 S N -0.081 115.607 115.700 -0.019 0.000 2.643 65 S HA 0.847 5.318 4.470 0.001 0.000 0.270 65 S C -1.044 173.585 174.600 0.048 0.000 1.166 65 S CA -0.783 57.414 58.200 -0.006 0.000 0.815 65 S CB 1.734 64.916 63.200 -0.030 0.000 1.139 65 S HN 0.978 nan 8.310 nan 0.000 0.472 66 K N -0.069 120.347 120.400 0.028 0.000 2.535 66 K HA 0.670 4.990 4.320 0.001 0.000 0.251 66 K C -1.894 174.717 176.600 0.019 0.000 0.942 66 K CA -0.250 56.060 56.287 0.039 0.000 0.798 66 K CB 2.125 34.646 32.500 0.036 0.000 1.267 66 K HN 0.759 nan 8.250 nan 0.000 0.434 67 S N 2.407 118.119 115.700 0.020 0.000 2.668 67 S HA 0.622 5.092 4.470 0.001 0.000 0.277 67 S C 0.064 174.670 174.600 0.011 0.000 1.170 67 S CA 0.411 58.617 58.200 0.010 0.000 0.994 67 S CB 0.991 64.195 63.200 0.006 0.000 1.051 67 S HN 1.060 nan 8.310 nan 0.000 0.484 68 G N 3.700 112.503 108.800 0.005 0.000 2.614 68 G HA2 -0.347 3.613 3.960 0.001 0.000 0.303 68 G HA3 -0.347 3.613 3.960 0.001 0.000 0.303 68 G C 0.905 175.808 174.900 0.004 0.000 1.270 68 G CA 1.148 46.249 45.100 0.003 0.000 0.988 68 G HN 1.816 nan 8.290 nan 0.000 0.551 69 T N -1.975 112.581 114.554 0.004 0.000 3.169 69 T HA 0.541 4.891 4.350 0.001 0.000 0.250 69 T C 0.802 175.508 174.700 0.011 0.000 1.111 69 T CA 1.122 63.223 62.100 0.002 0.000 1.010 69 T CB 0.021 68.888 68.868 -0.001 0.000 0.984 69 T HN 0.744 nan 8.240 nan 0.000 0.537 70 S N 1.096 116.811 115.700 0.024 0.000 2.509 70 S HA 0.810 5.280 4.470 0.001 0.000 0.297 70 S C -0.301 174.344 174.600 0.074 0.000 1.118 70 S CA -0.788 57.440 58.200 0.046 0.000 1.074 70 S CB 1.564 64.790 63.200 0.043 0.000 1.038 70 S HN 0.716 nan 8.310 nan 0.000 0.498 71 A N 1.957 124.857 122.820 0.134 0.000 2.435 71 A HA 0.880 5.201 4.320 0.001 0.000 0.304 71 A C -0.705 177.099 177.584 0.366 0.000 1.064 71 A CA -0.784 51.399 52.037 0.243 0.000 0.727 71 A CB 1.406 20.565 19.000 0.265 0.000 1.284 71 A HN 0.804 nan 8.150 nan 0.000 0.415 72 S N 0.371 116.239 115.700 0.280 0.000 2.546 72 S HA 0.666 5.136 4.470 0.001 0.000 0.274 72 S C -1.226 173.166 174.600 -0.346 0.000 1.121 72 S CA -0.596 57.636 58.200 0.054 0.000 0.887 72 S CB 1.520 64.708 63.200 -0.020 0.000 1.094 72 S HN 1.286 nan 8.310 nan 0.000 0.474 73 L N 2.284 123.018 121.223 -0.815 0.000 2.280 73 L HA 0.811 5.151 4.340 0.001 0.000 0.287 73 L C -0.140 176.431 176.870 -0.498 0.000 1.023 73 L CA -0.421 53.852 54.840 -0.945 0.000 0.819 73 L CB 0.676 41.831 42.059 -1.506 0.000 1.212 73 L HN 0.957 nan 8.230 nan 0.000 0.420 74 A N 6.636 129.248 122.820 -0.348 0.000 2.301 74 A HA 0.723 5.043 4.320 0.001 0.000 0.298 74 A C -0.491 176.903 177.584 -0.317 0.000 1.185 74 A CA -0.357 51.515 52.037 -0.275 0.000 0.830 74 A CB 0.075 18.955 19.000 -0.200 0.000 1.112 74 A HN 0.716 nan 8.150 nan 0.000 0.508 75 I N 2.972 123.323 120.570 -0.365 0.000 2.411 75 I HA 0.284 4.454 4.170 0.001 0.000 0.284 75 I C 0.469 176.367 176.117 -0.366 0.000 1.012 75 I CA -0.240 60.752 61.300 -0.514 0.000 1.119 75 I CB 1.884 39.523 38.000 -0.602 0.000 1.261 75 I HN 0.726 nan 8.210 nan 0.000 0.448 76 S N 3.415 118.916 115.700 -0.332 0.000 2.745 76 S HA 0.717 5.188 4.470 0.001 0.000 0.292 76 S C 0.947 175.420 174.600 -0.212 0.000 1.133 76 S CA -0.098 57.970 58.200 -0.220 0.000 0.998 76 S CB 1.562 64.666 63.200 -0.161 0.000 1.087 76 S HN 1.127 nan 8.310 nan 0.000 0.551 77 G N -0.128 108.589 108.800 -0.138 0.000 2.356 77 G HA2 -0.216 3.744 3.960 0.001 0.000 0.296 77 G HA3 -0.216 3.744 3.960 0.001 0.000 0.296 77 G C -0.155 174.681 174.900 -0.106 0.000 1.022 77 G CA 0.203 45.242 45.100 -0.102 0.000 0.961 77 G HN 1.001 nan 8.290 nan 0.000 0.510 78 L N 0.365 121.520 121.223 -0.114 0.000 2.667 78 L HA 0.244 4.584 4.340 0.001 0.000 0.278 78 L C 1.087 177.935 176.870 -0.036 0.000 1.217 78 L CA 0.729 55.511 54.840 -0.097 0.000 0.935 78 L CB 0.088 42.097 42.059 -0.083 0.000 1.193 78 L HN 0.445 nan 8.230 nan 0.000 0.493 79 R N 5.740 126.237 120.500 -0.005 0.000 2.732 79 R HA 0.380 4.720 4.340 0.001 0.000 0.278 79 R C -1.796 174.542 176.300 0.064 0.000 0.976 79 R CA -1.778 54.342 56.100 0.033 0.000 0.963 79 R CB 0.575 30.906 30.300 0.051 0.000 1.150 79 R HN 0.363 nan 8.270 nan 0.000 0.478 80 P HA -0.194 nan 4.420 nan 0.000 0.217 80 P C 0.292 177.651 177.300 0.099 0.000 1.148 80 P CA 1.394 64.541 63.100 0.079 0.000 0.834 80 P CB 0.298 32.036 31.700 0.064 0.000 0.783 81 E N -0.687 119.574 120.200 0.101 0.000 2.265 81 E HA -0.149 4.201 4.350 0.001 0.000 0.196 81 E C 1.393 178.093 176.600 0.167 0.000 0.996 81 E CA 0.951 57.422 56.400 0.118 0.000 0.832 81 E CB -0.785 28.984 29.700 0.116 0.000 0.756 81 E HN 0.354 nan 8.360 nan 0.000 0.491 82 D N 0.776 121.296 120.400 0.201 0.000 2.348 82 D HA -0.095 4.545 4.640 0.001 0.000 0.216 82 D C 0.320 176.819 176.300 0.331 0.000 0.970 82 D CA 0.366 54.557 54.000 0.318 0.000 0.889 82 D CB -0.205 40.752 40.800 0.262 0.000 0.912 82 D HN 0.295 nan 8.370 nan 0.000 0.524 83 E N 0.422 120.749 120.200 0.211 0.000 2.415 83 E HA 0.300 4.650 4.350 0.001 0.000 0.260 83 E C 0.351 177.041 176.600 0.150 0.000 1.016 83 E CA -0.014 56.497 56.400 0.185 0.000 0.924 83 E CB 0.227 30.011 29.700 0.139 0.000 0.961 83 E HN 0.182 nan 8.360 nan 0.000 0.459 84 G N 3.741 112.631 108.800 0.150 0.000 2.333 84 G HA2 0.025 3.985 3.960 0.001 0.000 0.288 84 G HA3 0.025 3.985 3.960 0.001 0.000 0.288 84 G C -1.646 173.243 174.900 -0.018 0.000 1.286 84 G CA -0.838 44.269 45.100 0.012 0.000 0.865 84 G HN 0.509 nan 8.290 nan 0.000 0.506 85 D N 0.196 120.517 120.400 -0.132 0.000 2.198 85 D HA 0.558 5.199 4.640 0.001 0.000 0.245 85 D C -1.101 175.021 176.300 -0.298 0.000 1.079 85 D CA 0.389 54.311 54.000 -0.130 0.000 0.854 85 D CB 1.525 42.300 40.800 -0.041 0.000 1.148 85 D HN 0.257 nan 8.370 nan 0.000 0.456 86 Y N 1.252 121.527 120.300 -0.042 0.000 2.331 86 Y HA 0.320 4.871 4.550 0.001 0.000 0.334 86 Y C -0.576 175.367 175.900 0.072 0.000 0.960 86 Y CA -0.876 57.321 58.100 0.161 0.000 1.130 86 Y CB 1.207 39.800 38.460 0.221 0.000 1.164 86 Y HN 0.235 nan 8.280 nan 0.000 0.458 87 Y N 2.041 122.647 120.300 0.510 0.000 2.364 87 Y HA 0.499 5.050 4.550 0.001 0.000 0.340 87 Y C 0.409 176.459 175.900 0.249 0.000 0.975 87 Y CA -1.418 56.900 58.100 0.362 0.000 1.089 87 Y CB 1.146 39.786 38.460 0.300 0.000 1.192 87 Y HN 0.747 nan 8.280 nan 0.000 0.454 88 c N 0.919 119.446 118.600 -0.122 0.000 2.500 88 c HA 0.978 5.549 4.570 0.001 0.000 0.367 88 c C 0.227 174.150 174.090 -0.279 0.000 1.283 88 c CA -0.547 55.294 56.329 -0.812 0.000 2.456 88 c CB 0.140 41.891 42.510 -1.265 0.000 2.457 88 c HN 1.035 nan 8.230 nan 0.000 0.632 89 A N 0.777 123.342 122.820 -0.426 0.000 2.589 89 A HA 0.974 5.295 4.320 0.001 0.000 0.296 89 A C -0.655 176.523 177.584 -0.677 0.000 1.062 89 A CA 0.150 51.815 52.037 -0.620 0.000 0.686 89 A CB 0.977 19.559 19.000 -0.698 0.000 1.282 89 A HN 2.664 nan 8.150 nan 0.000 0.404 90 A N -0.062 122.183 122.820 -0.958 0.000 2.610 90 A HA 0.738 5.058 4.320 0.001 0.000 0.291 90 A C -1.744 175.381 177.584 -0.765 0.000 1.086 90 A CA -0.597 51.070 52.037 -0.617 0.000 0.677 90 A CB 0.545 19.359 19.000 -0.309 0.000 1.278 90 A HN 1.130 nan 8.150 nan 0.000 0.414 91 W N 0.498 121.711 121.300 -0.145 0.000 2.261 91 W HA 0.507 5.167 4.660 0.001 0.000 0.323 91 W C 0.076 176.556 176.519 -0.066 0.000 1.243 91 W CA 0.696 58.018 57.345 -0.038 0.000 1.210 91 W CB 1.005 30.530 29.460 0.110 0.000 1.149 91 W HN 0.787 nan 8.180 nan 0.000 0.562 92 D N 1.105 121.634 120.400 0.215 0.000 2.498 92 D HA 0.217 4.858 4.640 0.001 0.000 0.247 92 D C -0.642 175.731 176.300 0.122 0.000 1.070 92 D CA -0.590 53.471 54.000 0.102 0.000 0.842 92 D CB 1.307 42.128 40.800 0.034 0.000 1.361 92 D HN 0.404 nan 8.370 nan 0.000 0.484 93 D N 1.218 121.662 120.400 0.073 0.000 2.788 93 D HA 0.158 4.798 4.640 0.001 0.000 0.289 93 D C 0.339 176.659 176.300 0.034 0.000 1.340 93 D CA -0.411 53.622 54.000 0.054 0.000 0.831 93 D CB 0.565 41.386 40.800 0.035 0.000 1.103 93 D HN 0.131 nan 8.370 nan 0.000 0.476 94 S N 0.254 115.974 115.700 0.034 0.000 2.447 94 S HA -0.021 4.449 4.470 0.001 0.000 0.233 94 S C -0.185 174.429 174.600 0.023 0.000 1.006 94 S CA 0.502 58.716 58.200 0.023 0.000 0.957 94 S CB -0.310 62.903 63.200 0.022 0.000 0.773 94 S HN 0.423 nan 8.310 nan 0.000 0.507 95 D N -1.912 118.704 120.400 0.359 0.000 10.327 95 D HA -0.093 4.547 4.640 0.001 0.000 0.281 95 D C -1.484 175.071 176.300 0.425 0.000 2.922 95 D CA 0.144 54.352 54.000 0.346 0.000 2.796 95 D CB -0.779 40.126 40.800 0.176 0.000 1.091 95 D HN 0.332 nan 8.370 nan 0.000 0.820 96 W N 3.798 125.126 121.300 0.046 0.000 2.361 96 W HA 0.574 5.234 4.660 0.001 0.000 0.309 96 W C -1.360 174.959 176.519 -0.332 0.000 1.122 96 W CA -0.443 56.661 57.345 -0.403 0.000 1.208 96 W CB 1.163 30.201 29.460 -0.702 0.000 1.246 96 W HN 0.203 nan 8.180 nan 0.000 0.490 97 V N 7.730 127.187 119.914 -0.761 0.000 2.540 97 V HA 0.347 4.467 4.120 0.001 0.000 0.302 97 V C -0.416 175.231 176.094 -0.745 0.000 1.035 97 V CA -0.686 61.317 62.300 -0.495 0.000 0.873 97 V CB 1.483 33.143 31.823 -0.272 0.000 0.992 97 V HN 0.314 nan 8.190 nan 0.000 0.428 98 F N 2.149 121.930 119.950 -0.281 0.000 2.385 98 F HA 0.668 5.196 4.527 0.001 0.000 0.336 98 F C 1.227 176.979 175.800 -0.079 0.000 1.100 98 F CA 0.005 57.894 58.000 -0.185 0.000 1.116 98 F CB 1.236 40.169 39.000 -0.111 0.000 1.166 98 F HN 0.617 nan 8.300 nan 0.000 0.511 99 G N 0.743 109.652 108.800 0.182 0.000 2.684 99 G HA2 0.327 4.288 3.960 0.001 0.000 0.255 99 G HA3 0.327 4.288 3.960 0.001 0.000 0.255 99 G C 1.053 176.113 174.900 0.267 0.000 1.219 99 G CA -0.224 44.965 45.100 0.150 0.000 0.901 99 G HN 0.930 nan 8.290 nan 0.000 0.548 100 G N -1.287 107.612 108.800 0.165 0.000 2.598 100 G HA2 0.459 4.419 3.960 0.001 0.000 0.215 100 G HA3 0.459 4.419 3.960 0.001 0.000 0.215 100 G C 1.011 175.991 174.900 0.134 0.000 1.131 100 G CA 0.960 46.154 45.100 0.157 0.000 0.785 100 G HN 2.015 nan 8.290 nan 0.000 0.539 101 G N -1.815 106.994 108.800 0.015 0.000 2.719 101 G HA2 0.143 4.103 3.960 0.001 0.000 0.686 101 G HA3 0.143 4.103 3.960 0.001 0.000 0.686 101 G C -0.562 174.221 174.900 -0.195 0.000 1.201 101 G CA -0.370 44.453 45.100 -0.463 0.000 0.768 101 G HN 0.630 nan 8.290 nan 0.000 0.629 102 T N 1.502 115.959 114.554 -0.162 0.000 2.809 102 T HA 0.526 4.876 4.350 0.001 0.000 0.284 102 T C 0.142 174.851 174.700 0.014 0.000 0.992 102 T CA -0.588 61.503 62.100 -0.014 0.000 0.957 102 T CB 1.649 70.564 68.868 0.078 0.000 0.942 102 T HN 0.789 nan 8.240 nan 0.000 0.439 103 K N 3.747 124.147 120.400 0.001 0.000 2.273 103 K HA 0.373 4.693 4.320 0.001 0.000 0.287 103 K C -0.712 175.921 176.600 0.054 0.000 1.089 103 K CA -0.788 55.513 56.287 0.022 0.000 0.909 103 K CB -0.232 32.260 32.500 -0.012 0.000 1.123 103 K HN 0.384 nan 8.250 nan 0.000 0.473 104 L N 4.664 125.973 121.223 0.143 0.000 2.281 104 L HA 0.399 4.739 4.340 0.001 0.000 0.285 104 L C -0.310 176.615 176.870 0.091 0.000 1.074 104 L CA 0.667 55.582 54.840 0.126 0.000 0.817 104 L CB 0.869 43.060 42.059 0.221 0.000 1.168 104 L HN 0.803 nan 8.230 nan 0.000 0.434 105 T N 4.772 119.343 114.554 0.028 0.000 2.898 105 T HA 0.588 4.939 4.350 0.001 0.000 0.283 105 T C -0.524 174.204 174.700 0.046 0.000 1.059 105 T CA -0.542 61.571 62.100 0.020 0.000 0.958 105 T CB 0.677 69.499 68.868 -0.077 0.000 1.594 105 T HN 0.459 nan 8.240 nan 0.000 0.598 106 L N 1.056 122.365 121.223 0.144 0.000 2.442 106 L HA 0.488 4.828 4.340 0.001 0.000 0.261 106 L C 0.825 177.820 176.870 0.207 0.000 1.000 106 L CA -0.754 54.235 54.840 0.248 0.000 0.882 106 L CB 1.299 43.471 42.059 0.188 0.000 1.207 106 L HN 0.774 nan 8.230 nan 0.000 0.443 107 A N 3.034 125.999 122.820 0.241 0.000 2.021 107 A HA 0.074 4.395 4.320 0.001 0.000 0.216 107 A C 0.700 178.235 177.584 -0.081 0.000 1.163 107 A CA 0.871 52.942 52.037 0.056 0.000 0.676 107 A CB 0.165 19.196 19.000 0.051 0.000 0.818 107 A HN 0.743 nan 8.150 nan 0.000 0.453 108 Q N -1.315 118.351 119.800 -0.222 0.000 2.626 108 Q HA 0.572 4.912 4.340 0.001 0.000 0.300 108 Q C -3.251 172.654 176.000 -0.158 0.000 0.988 108 Q CA -2.132 53.505 55.803 -0.277 0.000 0.761 108 Q CB 0.853 29.321 28.738 -0.450 0.000 1.494 108 Q HN -0.008 nan 8.270 nan 0.000 0.439 109 P HA 0.143 nan 4.420 nan 0.000 0.271 109 P C -1.003 176.389 177.300 0.154 0.000 1.218 109 P CA -0.212 62.915 63.100 0.044 0.000 0.780 109 P CB 0.513 32.226 31.700 0.022 0.000 0.901 110 K N 1.046 121.596 120.400 0.251 0.000 2.414 110 K HA 0.448 4.768 4.320 0.001 0.000 0.272 110 K C -0.101 176.654 176.600 0.258 0.000 0.993 110 K CA 0.133 56.632 56.287 0.352 0.000 0.964 110 K CB 0.278 32.928 32.500 0.250 0.000 0.925 110 K HN 0.538 nan 8.250 nan 0.000 0.487 111 A N 1.396 124.391 122.820 0.292 0.000 2.408 111 A HA 0.576 4.897 4.320 0.001 0.000 0.295 111 A C -0.830 176.768 177.584 0.024 0.000 1.040 111 A CA -0.763 51.364 52.037 0.149 0.000 0.707 111 A CB 1.473 20.552 19.000 0.133 0.000 1.235 111 A HN 0.710 nan 8.150 nan 0.000 0.418 112 A N 3.900 126.726 122.820 0.009 0.000 2.407 112 A HA 0.718 5.038 4.320 0.001 0.000 0.248 112 A C -2.202 175.342 177.584 -0.067 0.000 1.082 112 A CA -1.237 50.764 52.037 -0.060 0.000 0.785 112 A CB -0.315 18.691 19.000 0.010 0.000 1.020 112 A HN 0.604 nan 8.150 nan 0.000 0.489 113 P HA 0.188 nan 4.420 nan 0.000 0.274 113 P C -0.571 176.733 177.300 0.006 0.000 1.231 113 P CA -0.136 62.972 63.100 0.013 0.000 0.790 113 P CB 0.887 32.523 31.700 -0.107 0.000 0.951 114 S N 0.809 116.533 115.700 0.040 0.000 2.457 114 S HA 0.367 4.838 4.470 0.001 0.000 0.289 114 S C 0.074 174.669 174.600 -0.007 0.000 1.163 114 S CA -0.579 57.625 58.200 0.007 0.000 1.078 114 S CB 0.592 63.801 63.200 0.015 0.000 0.987 114 S HN 0.200 nan 8.310 nan 0.000 0.482 115 V N 3.564 123.449 119.914 -0.050 0.000 2.459 115 V HA 0.580 4.701 4.120 0.001 0.000 0.295 115 V C -0.014 176.015 176.094 -0.107 0.000 1.029 115 V CA -0.550 61.700 62.300 -0.083 0.000 0.874 115 V CB 1.902 33.652 31.823 -0.122 0.000 0.985 115 V HN 0.898 nan 8.190 nan 0.000 0.438 116 T N 5.761 120.237 114.554 -0.131 0.000 2.881 116 T HA 0.610 4.961 4.350 0.001 0.000 0.290 116 T C -1.067 173.465 174.700 -0.280 0.000 1.000 116 T CA -0.345 61.615 62.100 -0.234 0.000 0.978 116 T CB 1.608 70.324 68.868 -0.253 0.000 0.997 116 T HN 0.398 nan 8.240 nan 0.000 0.443 117 L N 3.806 124.826 121.223 -0.339 0.000 2.325 117 L HA 0.720 5.060 4.340 0.001 0.000 0.281 117 L C -1.766 174.920 176.870 -0.308 0.000 1.004 117 L CA -0.745 53.969 54.840 -0.210 0.000 0.823 117 L CB 0.491 42.494 42.059 -0.094 0.000 1.236 117 L HN 0.526 nan 8.230 nan 0.000 0.415 118 F N 6.685 126.647 119.950 0.019 0.000 2.436 118 F HA 0.646 5.173 4.527 0.001 0.000 0.340 118 F C -1.860 173.919 175.800 -0.034 0.000 1.113 118 F CA -1.850 56.150 58.000 -0.000 0.000 1.022 118 F CB 1.180 40.170 39.000 -0.016 0.000 1.128 118 F HN 0.419 nan 8.300 nan 0.000 0.466 119 P HA 0.196 nan 4.420 nan 0.000 0.276 119 P C -2.701 174.460 177.300 -0.232 0.000 1.252 119 P CA -1.725 61.296 63.100 -0.133 0.000 0.802 119 P CB 0.094 31.794 31.700 -0.000 0.000 1.035 120 P HA -0.024 nan 4.420 nan 0.000 0.265 120 P C 0.375 177.536 177.300 -0.232 0.000 1.193 120 P CA 0.424 63.272 63.100 -0.420 0.000 0.765 120 P CB 0.063 31.364 31.700 -0.666 0.000 0.823 121 S N 1.150 116.768 115.700 -0.137 0.000 2.593 121 S HA 0.083 4.554 4.470 0.001 0.000 0.269 121 S C 1.587 176.157 174.600 -0.051 0.000 1.334 121 S CA 0.166 58.324 58.200 -0.070 0.000 1.015 121 S CB 0.322 63.482 63.200 -0.067 0.000 0.912 121 S HN 0.527 nan 8.310 nan 0.000 0.541 122 S N 1.100 116.795 115.700 -0.009 0.000 2.383 122 S HA -0.136 4.334 4.470 0.001 0.000 0.227 122 S C 1.397 175.995 174.600 -0.002 0.000 1.026 122 S CA 1.094 59.302 58.200 0.013 0.000 0.981 122 S CB -0.854 62.365 63.200 0.032 0.000 0.818 122 S HN 0.792 nan 8.310 nan 0.000 0.472 123 E N 1.622 121.814 120.200 -0.014 0.000 2.058 123 E HA -0.127 4.223 4.350 0.001 0.000 0.194 123 E C 2.073 178.658 176.600 -0.026 0.000 0.997 123 E CA 1.535 57.924 56.400 -0.018 0.000 0.801 123 E CB -0.334 29.352 29.700 -0.024 0.000 0.746 123 E HN 0.797 nan 8.360 nan 0.000 0.450 124 E N 0.125 120.300 120.200 -0.042 0.000 2.106 124 E HA -0.156 4.195 4.350 0.001 0.000 0.192 124 E C 1.840 178.413 176.600 -0.046 0.000 0.984 124 E CA 0.679 57.047 56.400 -0.053 0.000 0.806 124 E CB -0.022 29.629 29.700 -0.081 0.000 0.750 124 E HN 0.232 nan 8.360 nan 0.000 0.458 125 L N 0.650 121.850 121.223 -0.038 0.000 2.217 125 L HA -0.158 4.182 4.340 0.001 0.000 0.211 125 L C 2.446 179.323 176.870 0.011 0.000 1.107 125 L CA 0.814 55.650 54.840 -0.007 0.000 0.783 125 L CB -0.227 41.847 42.059 0.026 0.000 0.919 125 L HN 0.164 nan 8.230 nan 0.000 0.442 126 Q N -0.056 119.748 119.800 0.005 0.000 2.297 126 Q HA -0.047 4.294 4.340 0.001 0.000 0.204 126 Q C 2.034 178.034 176.000 0.001 0.000 0.962 126 Q CA 1.175 56.982 55.803 0.008 0.000 0.879 126 Q CB -0.091 28.650 28.738 0.006 0.000 0.947 126 Q HN 0.510 nan 8.270 nan 0.000 0.462 127 A N 1.494 124.309 122.820 -0.008 0.000 2.278 127 A HA -0.000 4.320 4.320 0.001 0.000 0.212 127 A C 0.536 178.114 177.584 -0.011 0.000 1.213 127 A CA 0.238 52.268 52.037 -0.013 0.000 0.840 127 A CB -0.208 18.779 19.000 -0.022 0.000 0.866 127 A HN 0.452 nan 8.150 nan 0.000 0.489 128 N N -0.996 117.702 118.700 -0.004 0.000 2.780 128 N HA -0.131 4.609 4.740 0.001 0.000 0.248 128 N C -0.740 174.765 175.510 -0.008 0.000 1.102 128 N CA 1.113 54.165 53.050 0.003 0.000 0.697 128 N CB -0.954 37.536 38.487 0.005 0.000 1.028 128 N HN 0.475 nan 8.380 nan 0.000 0.554 129 K N -0.548 119.838 120.400 -0.024 0.000 2.466 129 K HA 0.896 5.217 4.320 0.001 0.000 0.260 129 K C -1.124 175.430 176.600 -0.076 0.000 1.011 129 K CA -0.297 55.963 56.287 -0.045 0.000 0.871 129 K CB 1.961 34.429 32.500 -0.053 0.000 1.404 129 K HN 0.187 nan 8.250 nan 0.000 0.450 130 A N 0.918 123.671 122.820 -0.112 0.000 2.466 130 A HA 0.572 4.892 4.320 0.001 0.000 0.284 130 A C -1.186 176.262 177.584 -0.227 0.000 1.049 130 A CA -0.511 51.402 52.037 -0.207 0.000 0.760 130 A CB 1.182 20.049 19.000 -0.222 0.000 1.274 130 A HN 0.440 nan 8.150 nan 0.000 0.412 131 T N 3.016 117.429 114.554 -0.235 0.000 2.848 131 T HA 0.573 4.923 4.350 0.001 0.000 0.285 131 T C -0.462 174.109 174.700 -0.215 0.000 0.995 131 T CA -0.279 61.710 62.100 -0.185 0.000 0.970 131 T CB 0.967 69.801 68.868 -0.056 0.000 0.976 131 T HN 0.495 nan 8.240 nan 0.000 0.441 132 L N 3.004 124.078 121.223 -0.249 0.000 2.307 132 L HA 0.678 5.018 4.340 0.001 0.000 0.282 132 L C -0.554 176.315 176.870 -0.000 0.000 1.051 132 L CA -0.930 53.818 54.840 -0.153 0.000 0.804 132 L CB 1.405 43.331 42.059 -0.220 0.000 1.197 132 L HN 0.345 nan 8.230 nan 0.000 0.431 133 V N 2.456 122.435 119.914 0.109 0.000 2.407 133 V HA 0.237 4.357 4.120 0.001 0.000 0.291 133 V C -0.542 175.609 176.094 0.095 0.000 1.018 133 V CA -0.571 61.732 62.300 0.004 0.000 0.842 133 V CB 1.703 33.560 31.823 0.056 0.000 0.996 133 V HN 0.847 nan 8.190 nan 0.000 0.426 134 c N 7.516 126.141 118.600 0.042 0.000 2.281 134 c HA 0.702 5.272 4.570 0.001 0.000 0.323 134 c C -0.270 173.780 174.090 -0.066 0.000 1.270 134 c CA -0.485 55.836 56.329 -0.014 0.000 1.559 134 c CB -0.574 41.882 42.510 -0.090 0.000 2.239 134 c HN 0.849 nan 8.230 nan 0.000 0.488 135 L N 7.698 128.897 121.223 -0.040 0.000 2.316 135 L HA 0.585 4.926 4.340 0.001 0.000 0.280 135 L C -0.562 176.319 176.870 0.019 0.000 1.006 135 L CA -0.294 54.552 54.840 0.011 0.000 0.836 135 L CB 1.163 43.265 42.059 0.072 0.000 1.221 135 L HN 0.551 nan 8.230 nan 0.000 0.418 136 I N 3.006 123.619 120.570 0.071 0.000 2.389 136 I HA 0.479 4.650 4.170 0.001 0.000 0.288 136 I C -0.049 176.251 176.117 0.306 0.000 0.999 136 I CA -0.047 61.326 61.300 0.121 0.000 1.129 136 I CB 1.827 39.851 38.000 0.040 0.000 1.288 136 I HN 0.598 nan 8.210 nan 0.000 0.444 137 S N 2.617 118.483 115.700 0.275 0.000 2.618 137 S HA 0.488 4.958 4.470 0.001 0.000 0.277 137 S C -0.524 174.181 174.600 0.176 0.000 1.138 137 S CA -0.845 57.474 58.200 0.198 0.000 0.844 137 S CB 1.992 65.246 63.200 0.089 0.000 1.127 137 S HN 0.685 nan 8.310 nan 0.000 0.474 138 D N 0.304 120.713 120.400 0.015 0.000 2.751 138 D HA -0.140 4.501 4.640 0.001 0.000 0.233 138 D C -0.415 175.920 176.300 0.058 0.000 1.149 138 D CA 1.250 55.247 54.000 -0.004 0.000 0.682 138 D CB -1.614 39.196 40.800 0.015 0.000 1.068 138 D HN 0.580 nan 8.370 nan 0.000 0.429 139 F N -0.735 119.215 119.950 0.002 0.000 2.397 139 F HA 0.691 5.218 4.527 0.001 0.000 0.331 139 F C -0.381 175.510 175.800 0.152 0.000 1.090 139 F CA -1.305 56.619 58.000 -0.125 0.000 1.065 139 F CB 1.135 39.915 39.000 -0.367 0.000 1.184 139 F HN -0.068 nan 8.300 nan 0.000 0.499 140 Y N 3.137 123.538 120.300 0.168 0.000 2.442 140 Y HA 0.516 5.066 4.550 0.001 0.000 0.330 140 Y C -3.009 173.136 175.900 0.409 0.000 1.100 140 Y CA -2.576 55.691 58.100 0.279 0.000 1.034 140 Y CB 2.343 40.910 38.460 0.179 0.000 1.285 140 Y HN 0.448 nan 8.280 nan 0.000 0.440 141 P HA 0.190 nan 4.420 nan 0.000 0.272 141 P C -0.028 177.185 177.300 -0.146 0.000 1.254 141 P CA 0.118 62.804 63.100 -0.690 0.000 0.795 141 P CB 0.696 32.055 31.700 -0.568 0.000 1.022 142 G N -0.622 107.843 108.800 -0.559 0.000 3.709 142 G HA2 0.461 4.422 3.960 0.001 0.000 0.272 142 G HA3 0.461 4.422 3.960 0.001 0.000 0.272 142 G C -0.302 174.509 174.900 -0.150 0.000 1.259 142 G CA -0.001 44.646 45.100 -0.755 0.000 1.512 142 G HN 0.617 nan 8.290 nan 0.000 0.625 143 A N 0.193 123.064 122.820 0.084 0.000 2.381 143 A HA 0.767 5.088 4.320 0.001 0.000 0.299 143 A C -0.432 177.144 177.584 -0.013 0.000 1.049 143 A CA -0.553 51.501 52.037 0.028 0.000 0.715 143 A CB 1.700 20.656 19.000 -0.073 0.000 1.222 143 A HN 1.002 nan 8.150 nan 0.000 0.428 144 V N -0.663 119.182 119.914 -0.116 0.000 3.074 144 V HA 0.928 5.048 4.120 0.001 0.000 0.314 144 V C -0.216 175.800 176.094 -0.130 0.000 1.117 144 V CA -0.648 61.517 62.300 -0.224 0.000 1.014 144 V CB 1.673 33.190 31.823 -0.511 0.000 1.057 144 V HN 0.725 nan 8.190 nan 0.000 0.438 145 T N 1.683 116.161 114.554 -0.125 0.000 2.812 145 T HA 0.672 5.022 4.350 0.001 0.000 0.282 145 T C -0.633 174.005 174.700 -0.102 0.000 0.990 145 T CA -0.314 61.736 62.100 -0.082 0.000 0.960 145 T CB 1.473 70.301 68.868 -0.067 0.000 0.948 145 T HN 0.733 nan 8.240 nan 0.000 0.438 146 V N 2.626 122.497 119.914 -0.072 0.000 2.417 146 V HA 0.839 4.960 4.120 0.001 0.000 0.291 146 V C 0.045 176.098 176.094 -0.069 0.000 1.024 146 V CA -0.906 61.325 62.300 -0.114 0.000 0.861 146 V CB 1.346 33.114 31.823 -0.092 0.000 0.985 146 V HN 1.051 nan 8.190 nan 0.000 0.436 147 A N 4.222 126.957 122.820 -0.141 0.000 2.355 147 A HA 0.833 5.154 4.320 0.001 0.000 0.317 147 A C -1.500 176.004 177.584 -0.134 0.000 1.094 147 A CA -0.534 51.473 52.037 -0.050 0.000 0.764 147 A CB 0.881 19.861 19.000 -0.033 0.000 1.230 147 A HN 0.800 nan 8.150 nan 0.000 0.448 148 W N 1.802 123.116 121.300 0.024 0.000 2.570 148 W HA 0.605 5.265 4.660 0.001 0.000 0.337 148 W C -0.048 176.496 176.519 0.041 0.000 1.067 148 W CA -0.316 57.058 57.345 0.048 0.000 1.229 148 W CB 1.800 31.304 29.460 0.073 0.000 1.355 148 W HN 0.367 nan 8.180 nan 0.000 0.555 149 K N 2.208 122.783 120.400 0.292 0.000 2.397 149 K HA 0.653 4.974 4.320 0.001 0.000 0.253 149 K C -0.866 175.751 176.600 0.028 0.000 0.932 149 K CA -0.936 55.425 56.287 0.123 0.000 0.795 149 K CB 1.887 34.410 32.500 0.038 0.000 1.159 149 K HN 0.494 nan 8.250 nan 0.000 0.424 150 A N 3.492 126.202 122.820 -0.184 0.000 2.294 150 A HA 0.423 4.743 4.320 0.001 0.000 0.316 150 A C 0.082 177.420 177.584 -0.410 0.000 1.359 150 A CA -0.052 51.548 52.037 -0.729 0.000 0.956 150 A CB -0.112 18.398 19.000 -0.816 0.000 1.155 150 A HN 0.847 nan 8.150 nan 0.000 0.544 151 D N 1.545 121.724 120.400 -0.369 0.000 3.996 151 D HA -0.273 4.367 4.640 0.001 0.000 0.140 151 D C 1.411 177.664 176.300 -0.078 0.000 0.829 151 D CA 2.641 56.563 54.000 -0.131 0.000 1.111 151 D CB -1.236 39.542 40.800 -0.037 0.000 0.516 151 D HN 0.939 nan 8.370 nan 0.000 0.517 152 S N -0.924 114.751 115.700 -0.042 0.000 2.540 152 S HA 0.387 4.858 4.470 0.001 0.000 0.218 152 S C 0.476 175.068 174.600 -0.014 0.000 0.977 152 S CA -0.044 58.142 58.200 -0.023 0.000 0.918 152 S CB 0.775 63.966 63.200 -0.015 0.000 0.806 152 S HN 0.283 nan 8.310 nan 0.000 0.496 153 S N 3.603 119.291 115.700 -0.020 0.000 2.608 153 S HA 0.631 5.102 4.470 0.001 0.000 0.291 153 S C -2.818 171.789 174.600 0.011 0.000 1.146 153 S CA -1.256 56.944 58.200 -0.001 0.000 1.043 153 S CB 1.269 64.475 63.200 0.009 0.000 1.037 153 S HN 0.209 nan 8.310 nan 0.000 0.520 154 P HA 0.273 nan 4.420 nan 0.000 0.279 154 P C -1.279 176.066 177.300 0.075 0.000 1.239 154 P CA -0.470 62.665 63.100 0.058 0.000 0.789 154 P CB 0.437 32.166 31.700 0.049 0.000 0.933 155 V N 3.880 123.869 119.914 0.124 0.000 2.328 155 V HA 0.268 4.388 4.120 0.001 0.000 0.278 155 V C 1.433 177.597 176.094 0.117 0.000 1.021 155 V CA -0.224 62.151 62.300 0.125 0.000 0.838 155 V CB 1.052 32.981 31.823 0.177 0.000 0.999 155 V HN 0.586 nan 8.190 nan 0.000 0.447 156 K N 4.002 124.448 120.400 0.078 0.000 2.063 156 K HA 0.330 4.650 4.320 0.001 0.000 0.204 156 K C 1.079 177.705 176.600 0.044 0.000 1.039 156 K CA 0.814 57.141 56.287 0.066 0.000 0.957 156 K CB 0.146 32.677 32.500 0.052 0.000 0.764 156 K HN 0.765 nan 8.250 nan 0.000 0.447 157 A N 0.201 123.039 122.820 0.030 0.000 2.388 157 A HA 0.447 4.767 4.320 0.001 0.000 0.257 157 A C 0.756 178.327 177.584 -0.022 0.000 1.095 157 A CA 0.387 52.430 52.037 0.011 0.000 0.791 157 A CB -0.063 18.947 19.000 0.017 0.000 1.029 157 A HN 0.709 nan 8.150 nan 0.000 0.489 158 G N 0.541 109.319 108.800 -0.037 0.000 2.157 158 G HA2 -0.134 3.826 3.960 0.001 0.000 0.248 158 G HA3 -0.134 3.826 3.960 0.001 0.000 0.248 158 G C 0.066 174.888 174.900 -0.131 0.000 0.979 158 G CA 0.096 45.149 45.100 -0.079 0.000 0.650 158 G HN 1.413 nan 8.290 nan 0.000 0.529 159 V N 0.293 120.149 119.914 -0.097 0.000 2.439 159 V HA 0.654 4.774 4.120 0.001 0.000 0.282 159 V C 0.225 176.329 176.094 0.017 0.000 1.039 159 V CA -0.363 61.880 62.300 -0.097 0.000 0.913 159 V CB 1.701 33.517 31.823 -0.011 0.000 0.983 159 V HN 0.347 nan 8.190 nan 0.000 0.460 160 E N 2.065 122.305 120.200 0.067 0.000 2.218 160 E HA 0.588 4.938 4.350 0.001 0.000 0.263 160 E C -1.001 175.734 176.600 0.226 0.000 0.879 160 E CA -0.347 56.125 56.400 0.120 0.000 0.762 160 E CB 2.022 31.765 29.700 0.071 0.000 1.166 160 E HN 0.765 nan 8.360 nan 0.000 0.415 161 T N 1.688 116.358 114.554 0.194 0.000 2.863 161 T HA 0.392 4.743 4.350 0.001 0.000 0.285 161 T C -0.127 174.676 174.700 0.172 0.000 1.009 161 T CA -0.914 61.312 62.100 0.210 0.000 0.989 161 T CB 1.458 70.435 68.868 0.181 0.000 1.004 161 T HN 0.532 nan 8.240 nan 0.000 0.455 162 T N -0.163 114.504 114.554 0.187 0.000 2.849 162 T HA 0.505 4.856 4.350 0.001 0.000 0.284 162 T C 0.704 175.490 174.700 0.144 0.000 1.004 162 T CA -0.860 61.336 62.100 0.160 0.000 1.021 162 T CB 0.392 69.366 68.868 0.178 0.000 1.013 162 T HN 0.692 nan 8.240 nan 0.000 0.527 163 T N 0.138 114.768 114.554 0.128 0.000 2.900 163 T HA 0.396 4.747 4.350 0.001 0.000 0.307 163 T C -2.579 172.227 174.700 0.177 0.000 1.065 163 T CA -1.333 60.845 62.100 0.131 0.000 1.105 163 T CB -0.395 68.537 68.868 0.107 0.000 0.979 163 T HN 0.491 nan 8.240 nan 0.000 0.544 164 P HA 0.289 nan 4.420 nan 0.000 0.271 164 P C -0.588 176.885 177.300 0.289 0.000 1.218 164 P CA -0.428 62.860 63.100 0.313 0.000 0.780 164 P CB 0.560 32.483 31.700 0.372 0.000 0.901 165 S N 1.228 117.079 115.700 0.251 0.000 2.500 165 S HA 0.415 4.885 4.470 0.001 0.000 0.301 165 S C -0.459 174.120 174.600 -0.035 0.000 1.092 165 S CA -1.055 57.231 58.200 0.143 0.000 1.030 165 S CB 1.230 64.473 63.200 0.071 0.000 1.031 165 S HN 0.328 nan 8.310 nan 0.000 0.483 166 K N 2.521 122.769 120.400 -0.253 0.000 2.412 166 K HA 0.094 4.415 4.320 0.001 0.000 0.284 166 K C 0.266 176.648 176.600 -0.363 0.000 1.046 166 K CA 0.017 55.882 56.287 -0.703 0.000 0.999 166 K CB 0.302 32.462 32.500 -0.568 0.000 0.941 166 K HN 0.723 nan 8.250 nan 0.000 0.474 167 Q N 1.412 120.994 119.800 -0.363 0.000 2.526 167 Q HA 0.052 4.393 4.340 0.001 0.000 0.207 167 Q C 0.502 176.398 176.000 -0.173 0.000 1.078 167 Q CA -0.366 55.315 55.803 -0.204 0.000 1.041 167 Q CB 0.720 29.353 28.738 -0.174 0.000 1.228 167 Q HN 0.836 nan 8.270 nan 0.000 0.603 171 N N 0.274 118.873 118.700 -0.169 0.000 2.936 171 N HA -0.141 4.600 4.740 0.001 0.000 0.236 171 N C -0.660 174.730 175.510 -0.199 0.000 0.930 171 N CA 1.455 54.388 53.050 -0.195 0.000 0.966 171 N CB -0.875 37.532 38.487 -0.134 0.000 1.090 171 N HN 0.601 nan 8.380 nan 0.000 0.592 172 K N -0.241 120.054 120.400 -0.174 0.000 2.179 172 K HA 0.442 4.763 4.320 0.001 0.000 0.238 172 K C -0.176 176.213 176.600 -0.350 0.000 1.033 172 K CA -0.138 56.108 56.287 -0.069 0.000 0.926 172 K CB 0.441 32.916 32.500 -0.043 0.000 1.151 172 K HN -0.035 nan 8.250 nan 0.000 0.492 173 Y N -0.943 119.094 120.300 -0.439 0.000 2.598 173 Y HA 0.571 5.122 4.550 0.001 0.000 0.340 173 Y C -0.336 175.025 175.900 -0.899 0.000 1.038 173 Y CA -0.875 56.818 58.100 -0.678 0.000 1.100 173 Y CB 2.217 40.176 38.460 -0.834 0.000 1.281 173 Y HN 0.621 nan 8.280 nan 0.000 0.488 174 A N 0.746 123.382 122.820 -0.307 0.000 2.515 174 A HA 0.972 5.293 4.320 0.001 0.000 0.298 174 A C -1.559 176.185 177.584 0.267 0.000 1.059 174 A CA -0.211 51.831 52.037 0.009 0.000 0.698 174 A CB 1.348 20.357 19.000 0.014 0.000 1.289 174 A HN 1.082 nan 8.150 nan 0.000 0.404 175 A N 0.509 123.561 122.820 0.386 0.000 2.606 175 A HA 0.927 5.247 4.320 0.001 0.000 0.293 175 A C -0.475 177.224 177.584 0.192 0.000 1.082 175 A CA 0.122 52.340 52.037 0.301 0.000 0.685 175 A CB 1.253 20.460 19.000 0.346 0.000 1.284 175 A HN 2.274 nan 8.150 nan 0.000 0.408 176 S N -0.249 115.545 115.700 0.157 0.000 2.546 176 S HA 0.854 5.324 4.470 0.001 0.000 0.274 176 S C -0.678 173.976 174.600 0.089 0.000 1.121 176 S CA -0.557 57.687 58.200 0.073 0.000 0.887 176 S CB 1.743 64.984 63.200 0.068 0.000 1.094 176 S HN 1.507 nan 8.310 nan 0.000 0.474 177 S N 0.797 116.493 115.700 -0.006 0.000 2.557 177 S HA 0.705 5.175 4.470 0.001 0.000 0.291 177 S C -2.060 172.601 174.600 0.103 0.000 1.116 177 S CA -0.527 57.794 58.200 0.201 0.000 0.992 177 S CB 0.499 63.912 63.200 0.355 0.000 1.028 177 S HN 0.605 nan 8.310 nan 0.000 0.484 178 Y N 3.315 123.728 120.300 0.188 0.000 2.331 178 Y HA 0.583 5.133 4.550 0.001 0.000 0.334 178 Y C -0.307 175.427 175.900 -0.278 0.000 0.960 178 Y CA -0.908 57.188 58.100 -0.006 0.000 1.130 178 Y CB 1.481 39.927 38.460 -0.023 0.000 1.164 178 Y HN 0.529 nan 8.280 nan 0.000 0.458 179 L N 2.808 123.703 121.223 -0.546 0.000 2.282 179 L HA 0.642 4.982 4.340 0.001 0.000 0.288 179 L C -0.397 176.225 176.870 -0.414 0.000 1.033 179 L CA -0.031 54.359 54.840 -0.750 0.000 0.807 179 L CB 1.332 42.508 42.059 -1.470 0.000 1.209 179 L HN 0.502 nan 8.230 nan 0.000 0.423 180 S N 5.834 121.370 115.700 -0.274 0.000 2.462 180 S HA 0.788 5.259 4.470 0.001 0.000 0.294 180 S C -0.607 173.892 174.600 -0.168 0.000 1.144 180 S CA -0.464 57.625 58.200 -0.185 0.000 1.088 180 S CB 0.713 63.842 63.200 -0.117 0.000 1.009 180 S HN 0.559 nan 8.310 nan 0.000 0.484 181 L N 2.194 123.326 121.223 -0.152 0.000 2.409 181 L HA 0.544 4.884 4.340 0.001 0.000 0.262 181 L C 0.485 177.334 176.870 -0.036 0.000 0.992 181 L CA -1.032 53.756 54.840 -0.086 0.000 0.817 181 L CB 2.326 44.317 42.059 -0.114 0.000 1.350 181 L HN 0.638 nan 8.230 nan 0.000 0.411 182 T N -2.278 112.286 114.554 0.017 0.000 2.898 182 T HA 0.212 4.562 4.350 0.001 0.000 0.301 182 T C -2.007 172.745 174.700 0.088 0.000 1.049 182 T CA -1.360 60.762 62.100 0.038 0.000 1.095 182 T CB 1.141 70.036 68.868 0.046 0.000 0.976 182 T HN 0.349 nan 8.240 nan 0.000 0.539 183 P HA -0.052 nan 4.420 nan 0.000 0.219 183 P C 1.329 178.749 177.300 0.200 0.000 1.146 183 P CA 0.859 64.059 63.100 0.166 0.000 0.808 183 P CB 0.093 31.865 31.700 0.119 0.000 0.779 184 E N -0.193 120.088 120.200 0.134 0.000 2.153 184 E HA -0.224 4.126 4.350 0.001 0.000 0.194 184 E C 1.956 178.648 176.600 0.152 0.000 0.988 184 E CA 0.990 57.458 56.400 0.114 0.000 0.811 184 E CB -0.177 29.569 29.700 0.076 0.000 0.746 184 E HN 0.299 nan 8.360 nan 0.000 0.466 185 Q N -0.241 119.679 119.800 0.200 0.000 2.079 185 Q HA -0.160 4.180 4.340 0.001 0.000 0.200 185 Q C 1.954 178.238 176.000 0.474 0.000 0.974 185 Q CA 1.421 57.407 55.803 0.306 0.000 0.840 185 Q CB -0.394 28.497 28.738 0.255 0.000 0.898 185 Q HN 0.531 nan 8.270 nan 0.000 0.430 186 W N 2.368 123.768 121.300 0.166 0.000 2.354 186 W HA -0.246 4.415 4.660 0.001 0.000 0.315 186 W C 1.919 178.581 176.519 0.239 0.000 1.206 186 W CA 1.617 59.056 57.345 0.157 0.000 1.290 186 W CB -0.049 29.405 29.460 -0.010 0.000 1.152 186 W HN 0.026 nan 8.180 nan 0.000 0.489 187 K N 1.731 122.130 120.400 -0.002 0.000 2.152 187 K HA -0.227 4.093 4.320 0.001 0.000 0.206 187 K C 2.249 178.776 176.600 -0.122 0.000 1.048 187 K CA 2.854 59.047 56.287 -0.156 0.000 0.933 187 K CB -0.781 31.724 32.500 0.007 0.000 0.721 187 K HN 0.213 nan 8.250 nan 0.000 0.447 188 S N -0.860 114.826 115.700 -0.023 0.000 2.345 188 S HA -0.085 4.386 4.470 0.001 0.000 0.219 188 S C 0.579 175.069 174.600 -0.184 0.000 1.031 188 S CA 0.289 58.420 58.200 -0.115 0.000 0.984 188 S CB -0.827 62.274 63.200 -0.166 0.000 0.874 188 S HN 0.442 nan 8.310 nan 0.000 0.451 189 H N 1.550 120.584 119.070 -0.059 0.000 2.679 189 H HA 0.382 4.939 4.556 0.001 0.000 0.369 189 H C 1.231 176.459 175.328 -0.166 0.000 1.178 189 H CA 0.160 56.132 56.048 -0.126 0.000 1.419 189 H CB 0.615 30.234 29.762 -0.238 0.000 1.458 189 H HN 0.248 nan 8.280 nan 0.000 0.605 190 K N 0.574 120.958 120.400 -0.027 0.000 2.155 190 K HA 0.018 4.338 4.320 0.001 0.000 0.203 190 K C 0.053 176.619 176.600 -0.057 0.000 1.052 190 K CA 1.112 57.363 56.287 -0.060 0.000 0.948 190 K CB 0.334 32.808 32.500 -0.044 0.000 0.728 190 K HN 0.645 nan 8.250 nan 0.000 0.448 191 S N -1.539 114.132 115.700 -0.048 0.000 2.611 191 S HA 0.453 4.924 4.470 0.001 0.000 0.268 191 S C -1.665 172.912 174.600 -0.038 0.000 1.156 191 S CA -1.164 57.046 58.200 0.017 0.000 0.817 191 S CB 0.777 63.996 63.200 0.031 0.000 1.122 191 S HN 0.047 nan 8.310 nan 0.000 0.466 192 Y N 0.129 120.529 120.300 0.166 0.000 2.512 192 Y HA 0.748 5.298 4.550 0.001 0.000 0.348 192 Y C -0.060 175.965 175.900 0.208 0.000 0.990 192 Y CA -0.366 57.867 58.100 0.221 0.000 1.033 192 Y CB 2.857 41.536 38.460 0.366 0.000 1.259 192 Y HN 0.894 nan 8.280 nan 0.000 0.461 193 S N 0.929 116.830 115.700 0.334 0.000 2.536 193 S HA 0.400 4.870 4.470 0.001 0.000 0.287 193 S C -1.545 173.026 174.600 -0.048 0.000 1.101 193 S CA -0.694 57.581 58.200 0.126 0.000 0.950 193 S CB 1.641 64.863 63.200 0.035 0.000 1.056 193 S HN 0.725 nan 8.310 nan 0.000 0.481 194 c N 3.525 121.927 118.600 -0.331 0.000 2.264 194 c HA 0.466 5.036 4.570 0.001 0.000 0.324 194 c C -0.317 173.504 174.090 -0.448 0.000 1.267 194 c CA -0.309 55.552 56.329 -0.781 0.000 1.618 194 c CB -0.693 41.252 42.510 -0.941 0.000 2.278 194 c HN 0.851 nan 8.230 nan 0.000 0.499 195 Q N 4.674 124.233 119.800 -0.401 0.000 2.372 195 Q HA 0.478 4.818 4.340 0.001 0.000 0.259 195 Q C -0.845 175.007 176.000 -0.247 0.000 0.993 195 Q CA -0.342 55.314 55.803 -0.245 0.000 0.854 195 Q CB 1.823 30.467 28.738 -0.157 0.000 1.231 195 Q HN 0.626 nan 8.270 nan 0.000 0.462 196 V N 2.627 122.411 119.914 -0.217 0.000 2.398 196 V HA 0.390 4.510 4.120 0.001 0.000 0.286 196 V C 0.002 176.010 176.094 -0.143 0.000 1.026 196 V CA -0.471 61.709 62.300 -0.200 0.000 0.868 196 V CB 1.724 33.412 31.823 -0.224 0.000 0.982 196 V HN 0.696 nan 8.190 nan 0.000 0.443 197 T N 4.575 119.054 114.554 -0.125 0.000 2.792 197 T HA 0.453 4.804 4.350 0.001 0.000 0.280 197 T C -0.768 173.898 174.700 -0.056 0.000 0.990 197 T CA -0.312 61.741 62.100 -0.079 0.000 0.960 197 T CB 0.578 69.402 68.868 -0.073 0.000 0.939 197 T HN 0.762 nan 8.240 nan 0.000 0.439 198 H N 2.959 121.950 119.070 -0.132 0.000 2.840 198 H HA 0.165 4.721 4.556 0.001 0.000 0.340 198 H C -0.402 174.885 175.328 -0.067 0.000 1.004 198 H CA -0.392 55.583 56.048 -0.122 0.000 1.288 198 H CB 0.984 30.666 29.762 -0.133 0.000 1.607 198 H HN 0.708 nan 8.280 nan 0.000 0.522 199 E N 3.035 122.973 120.200 -0.437 0.000 2.228 199 E HA -0.216 4.134 4.350 0.001 0.000 0.213 199 E C 0.685 177.219 176.600 -0.110 0.000 1.282 199 E CA 1.255 57.486 56.400 -0.281 0.000 0.707 199 E CB -1.627 27.901 29.700 -0.287 0.000 1.150 199 E HN 1.133 nan 8.360 nan 0.000 0.362 204 T N 3.133 117.673 114.554 -0.023 0.000 2.797 204 T HA 0.640 4.990 4.350 0.001 0.000 0.279 204 T C -0.755 173.916 174.700 -0.049 0.000 0.991 204 T CA -0.497 61.577 62.100 -0.044 0.000 0.979 204 T CB 1.338 70.177 68.868 -0.049 0.000 0.943 204 T HN 0.426 nan 8.240 nan 0.000 0.444 205 V N 3.232 123.104 119.914 -0.070 0.000 2.409 205 V HA 0.542 4.663 4.120 0.001 0.000 0.291 205 V C -0.081 175.950 176.094 -0.104 0.000 1.020 205 V CA -0.849 61.406 62.300 -0.076 0.000 0.848 205 V CB 1.554 33.330 31.823 -0.078 0.000 0.990 205 V HN 0.902 nan 8.190 nan 0.000 0.430 206 E N 4.288 124.433 120.200 -0.091 0.000 2.210 206 E HA 0.562 4.912 4.350 0.001 0.000 0.266 206 E C -1.238 175.306 176.600 -0.093 0.000 0.883 206 E CA -0.892 55.444 56.400 -0.105 0.000 0.761 206 E CB 1.502 31.153 29.700 -0.081 0.000 1.156 206 E HN 0.456 nan 8.360 nan 0.000 0.412 207 K N 2.402 122.734 120.400 -0.113 0.000 2.259 207 K HA 0.489 4.809 4.320 0.001 0.000 0.252 207 K C -0.954 175.618 176.600 -0.047 0.000 0.936 207 K CA -0.759 55.477 56.287 -0.084 0.000 0.810 207 K CB 2.153 34.586 32.500 -0.112 0.000 1.143 207 K HN 0.535 nan 8.250 nan 0.000 0.427 208 T N 0.791 115.345 114.554 0.000 0.000 2.893 208 T HA 0.630 4.980 4.350 0.001 0.000 0.291 208 T C -0.510 174.254 174.700 0.106 0.000 1.028 208 T CA -0.700 61.438 62.100 0.063 0.000 0.995 208 T CB 1.612 70.509 68.868 0.048 0.000 1.051 208 T HN 0.383 nan 8.240 nan 0.000 0.470 209 V N -0.889 119.150 119.914 0.207 0.000 3.102 209 V HA 1.085 5.206 4.120 0.001 0.000 0.312 209 V C -0.792 175.502 176.094 0.334 0.000 1.135 209 V CA -1.329 61.133 62.300 0.269 0.000 1.022 209 V CB 1.483 33.502 31.823 0.326 0.000 1.056 209 V HN 1.175 nan 8.190 nan 0.000 0.436 210 A N 1.540 124.544 122.820 0.308 0.000 2.572 210 A HA 0.987 5.308 4.320 0.001 0.000 0.295 210 A C -3.190 174.438 177.584 0.074 0.000 1.072 210 A CA -1.686 50.409 52.037 0.097 0.000 0.691 210 A CB 1.470 20.487 19.000 0.029 0.000 1.291 210 A HN 0.768 nan 8.150 nan 0.000 0.404 211 P HA 0.345 nan 4.420 nan 0.000 0.266 211 P C 0.247 177.570 177.300 0.038 0.000 1.195 211 P CA 1.167 64.183 63.100 -0.139 0.000 0.768 211 P CB 0.229 31.653 31.700 -0.460 0.000 0.838 212 T N 0.000 114.637 114.554 0.139 0.000 3.816 212 T HA 0.000 4.350 4.350 0.001 0.000 0.228 212 T CA 0.000 62.161 62.100 0.102 0.000 1.349 212 T CB 0.000 68.901 68.868 0.055 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658