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 2xbo_1_3 DATA FIRST_RESID 1 DATA SEQUENCE APIRVVSVPE SDSFMSSVPD NSTPLYPKVV VPPRQVPGRF TNFIDVAKQT DATA SEQUENCE YSFCSISGKP YFEVTNTSGD EPLFQMDVSL SAAELHGTYV ASLSSFFAQY DATA SEQUENCE RGSLNFYFIF TGAAATKAKF LVAFVPPHSA APKTRDEAMA CIHAVWDVGL DATA SEQUENCE NSAFSFNVPY SSPADFMAVY SAEATVVNVS GWLQVYALTA LTSTDIAVNS DATA SEQUENCE KGRVLVAVSA GPDFSLRHPV DLPDKQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 P HA 0.571 nan 4.420 nan 0.000 0.278 2 P C -0.188 177.113 177.300 0.001 0.000 1.238 2 P CA -0.204 62.896 63.100 0.001 0.000 0.794 2 P CB 0.671 32.372 31.700 0.001 0.000 0.955 3 I N 1.531 122.101 120.570 0.001 0.000 2.836 3 I HA 0.111 4.281 4.170 0.000 0.000 0.285 3 I C 1.206 177.324 176.117 0.001 0.000 1.174 3 I CA -0.060 61.240 61.300 0.001 0.000 1.405 3 I CB -0.169 37.832 38.000 0.001 0.000 1.385 3 I HN 0.341 nan 8.210 nan 0.000 0.594 4 R N 3.158 123.659 120.500 0.001 0.000 2.198 4 R HA 0.532 4.872 4.340 0.000 0.000 0.339 4 R C -0.850 175.451 176.300 0.001 0.000 1.020 4 R CA -0.361 55.739 56.100 0.001 0.000 0.864 4 R CB 1.427 31.728 30.300 0.001 0.000 1.105 4 R HN 0.445 nan 8.270 nan 0.000 0.463 5 V N 4.652 124.567 119.914 0.001 0.000 2.735 5 V HA 0.427 4.547 4.120 0.000 0.000 0.310 5 V C -1.037 175.058 176.094 0.002 0.000 1.061 5 V CA -0.763 61.538 62.300 0.002 0.000 0.913 5 V CB 2.307 34.131 31.823 0.002 0.000 1.005 5 V HN 0.445 nan 8.190 nan 0.000 0.428 6 V N 5.760 125.675 119.914 0.001 0.000 2.417 6 V HA 0.543 4.663 4.120 0.000 0.000 0.291 6 V C 0.319 176.414 176.094 0.002 0.000 1.024 6 V CA 0.061 62.362 62.300 0.001 0.000 0.861 6 V CB 1.967 33.791 31.823 0.001 0.000 0.985 6 V HN 1.011 nan 8.190 nan 0.000 0.436 7 S N 6.306 122.008 115.700 0.002 0.000 3.065 7 S HA 0.215 4.685 4.470 0.000 0.000 0.311 7 S C 0.013 174.615 174.600 0.003 0.000 1.204 7 S CA -0.413 57.789 58.200 0.003 0.000 1.040 7 S CB -0.444 62.758 63.200 0.004 0.000 1.436 7 S HN 0.824 nan 8.310 nan 0.000 0.532 8 V N 8.602 128.518 119.914 0.003 0.000 2.703 8 V HA -0.041 4.079 4.120 0.000 0.000 0.300 8 V C -1.026 175.069 176.094 0.003 0.000 1.063 8 V CA -0.466 61.835 62.300 0.002 0.000 1.240 8 V CB 0.020 31.843 31.823 0.001 0.000 0.845 8 V HN 0.716 nan 8.190 nan 0.000 0.476 9 P HA -0.286 nan 4.420 nan 0.000 0.228 9 P C 1.413 178.715 177.300 0.004 0.000 1.153 9 P CA 2.089 65.190 63.100 0.002 0.000 0.897 9 P CB 0.104 31.803 31.700 -0.000 0.000 0.782 10 E N -0.796 119.406 120.200 0.004 0.000 2.299 10 E HA -0.077 4.273 4.350 0.000 0.000 0.193 10 E C 1.639 178.247 176.600 0.014 0.000 0.998 10 E CA 1.252 57.656 56.400 0.007 0.000 0.851 10 E CB -0.945 28.756 29.700 0.002 0.000 0.795 10 E HN 0.318 nan 8.360 nan 0.000 0.492 11 S N 2.082 117.789 115.700 0.012 0.000 2.767 11 S HA -0.301 4.169 4.470 0.000 0.000 0.360 11 S C 1.093 175.707 174.600 0.025 0.000 1.411 11 S CA 2.311 60.521 58.200 0.016 0.000 1.088 11 S CB -1.241 61.966 63.200 0.012 0.000 1.265 11 S HN 0.337 nan 8.310 nan 0.000 0.448 12 D N 2.137 122.553 120.400 0.027 0.000 2.615 12 D HA 0.374 5.014 4.640 0.000 0.000 0.236 12 D C 0.272 176.604 176.300 0.052 0.000 1.233 12 D CA 0.486 54.507 54.000 0.035 0.000 0.829 12 D CB 0.635 41.449 40.800 0.023 0.000 1.024 12 D HN 0.654 nan 8.370 nan 0.000 0.490 13 S N -0.687 115.049 115.700 0.061 0.000 2.654 13 S HA 0.266 4.736 4.470 0.000 0.000 0.283 13 S C 0.740 175.432 174.600 0.154 0.000 1.180 13 S CA -0.653 57.598 58.200 0.084 0.000 1.021 13 S CB 1.625 64.853 63.200 0.048 0.000 1.018 13 S HN 0.020 nan 8.310 nan 0.000 0.532 14 F N 3.865 123.810 119.950 -0.008 0.000 2.104 14 F HA 0.297 4.824 4.527 0.000 0.000 0.288 14 F C 1.030 176.824 175.800 -0.009 0.000 1.107 14 F CA 1.061 59.056 58.000 -0.008 0.000 1.208 14 F CB -0.716 38.279 39.000 -0.009 0.000 1.033 14 F HN 0.860 nan 8.300 nan 0.000 0.478 15 M N 0.979 120.347 119.600 -0.388 0.000 4.035 15 M HA -0.172 4.308 4.480 0.000 0.000 0.157 15 M C 0.359 176.100 176.300 -0.933 0.000 1.531 15 M CA 0.734 55.717 55.300 -0.528 0.000 1.094 15 M CB -2.090 30.360 32.600 -0.251 0.000 1.345 15 M HN 0.316 nan 8.290 nan 0.000 0.204 16 S N 0.572 115.801 115.700 -0.785 0.000 2.660 16 S HA 0.119 4.589 4.470 0.000 0.000 0.228 16 S C 1.048 175.480 174.600 -0.281 0.000 0.966 16 S CA 0.412 58.271 58.200 -0.568 0.000 0.940 16 S CB -0.255 62.798 63.200 -0.244 0.000 0.773 16 S HN 1.305 nan 8.310 nan 0.000 0.535 17 S N -0.493 115.059 115.700 -0.246 0.000 2.952 17 S HA 0.328 4.798 4.470 0.000 0.000 0.251 17 S C 0.017 174.548 174.600 -0.116 0.000 1.021 17 S CA -0.518 57.599 58.200 -0.138 0.000 1.067 17 S CB -0.301 62.838 63.200 -0.102 0.000 1.002 17 S HN 0.169 nan 8.310 nan 0.000 0.574 18 V N 3.570 123.396 119.914 -0.145 0.000 2.681 18 V HA 0.070 4.190 4.120 0.000 0.000 0.306 18 V C -1.287 174.776 176.094 -0.053 0.000 1.077 18 V CA -0.423 61.821 62.300 -0.094 0.000 1.224 18 V CB -0.179 31.594 31.823 -0.083 0.000 0.879 18 V HN 0.371 nan 8.190 nan 0.000 0.494 19 P HA 0.082 nan 4.420 nan 0.000 0.247 19 P C -0.225 177.067 177.300 -0.013 0.000 1.225 19 P CA 0.566 63.652 63.100 -0.022 0.000 0.768 19 P CB 0.156 31.845 31.700 -0.019 0.000 1.020 20 D N -0.627 119.766 120.400 -0.013 0.000 2.490 20 D HA 0.265 4.905 4.640 0.000 0.000 0.232 20 D C -0.592 175.712 176.300 0.007 0.000 1.053 20 D CA -0.843 53.156 54.000 -0.002 0.000 0.914 20 D CB 0.986 41.786 40.800 0.000 0.000 1.431 20 D HN -0.158 nan 8.370 nan 0.000 0.483 21 N N 0.021 118.728 118.700 0.012 0.000 2.472 21 N HA 0.439 5.179 4.740 0.000 0.000 0.289 21 N C -0.772 174.754 175.510 0.027 0.000 1.156 21 N CA -0.575 52.487 53.050 0.020 0.000 0.940 21 N CB 1.018 39.514 38.487 0.016 0.000 1.200 21 N HN 0.141 nan 8.380 nan 0.000 0.511 22 S N -0.866 114.855 115.700 0.035 0.000 2.614 22 S HA 0.208 4.678 4.470 0.000 0.000 0.265 22 S C 0.173 174.790 174.600 0.028 0.000 1.303 22 S CA -0.637 57.585 58.200 0.037 0.000 1.000 22 S CB 0.386 63.611 63.200 0.043 0.000 0.935 22 S HN 0.721 nan 8.310 nan 0.000 0.551 23 T N 2.775 117.345 114.554 0.026 0.000 2.814 23 T HA 0.343 4.693 4.350 0.000 0.000 0.297 23 T C -2.464 172.252 174.700 0.027 0.000 0.956 23 T CA -1.550 60.564 62.100 0.024 0.000 1.123 23 T CB -0.323 68.557 68.868 0.021 0.000 0.902 23 T HN 0.241 nan 8.240 nan 0.000 0.528 24 P HA 0.322 nan 4.420 nan 0.000 0.271 24 P C -0.153 177.180 177.300 0.054 0.000 1.216 24 P CA -0.257 62.869 63.100 0.043 0.000 0.776 24 P CB 0.513 32.237 31.700 0.041 0.000 0.881 25 L N 1.036 122.308 121.223 0.082 0.000 3.298 25 L HA 0.304 4.644 4.340 0.000 0.000 0.296 25 L C -0.631 176.377 176.870 0.230 0.000 1.237 25 L CA 0.010 54.913 54.840 0.106 0.000 1.038 25 L CB 0.271 42.371 42.059 0.070 0.000 1.423 25 L HN 0.361 nan 8.230 nan 0.000 0.605 26 Y N 1.132 121.430 120.300 -0.002 0.000 2.412 26 Y HA 0.388 4.938 4.550 0.000 0.000 0.339 26 Y C -2.524 173.374 175.900 -0.003 0.000 1.151 26 Y CA -1.651 56.447 58.100 -0.003 0.000 1.355 26 Y CB 0.873 39.331 38.460 -0.003 0.000 1.120 26 Y HN -0.021 nan 8.280 nan 0.000 0.529 27 P HA 0.386 nan 4.420 nan 0.000 0.312 27 P C -0.702 176.559 177.300 -0.065 0.000 1.308 27 P CA -0.474 62.620 63.100 -0.010 0.000 0.743 27 P CB 0.615 32.301 31.700 -0.024 0.000 1.364 28 K N -1.639 118.733 120.400 -0.046 0.000 3.003 28 K HA -0.114 4.206 4.320 0.000 0.000 0.257 28 K C -0.807 175.762 176.600 -0.053 0.000 0.958 28 K CA 0.110 56.365 56.287 -0.054 0.000 0.707 28 K CB -2.067 30.390 32.500 -0.071 0.000 1.279 28 K HN 0.128 nan 8.250 nan 0.000 0.479 29 V N 1.332 121.236 119.914 -0.017 0.000 2.348 29 V HA 0.208 4.328 4.120 0.000 0.000 0.270 29 V C 0.513 176.613 176.094 0.010 0.000 1.037 29 V CA -0.713 61.594 62.300 0.010 0.000 0.872 29 V CB 1.545 33.412 31.823 0.072 0.000 1.002 29 V HN 0.009 nan 8.190 nan 0.000 0.464 30 V N 6.183 126.098 119.914 0.002 0.000 2.427 30 V HA 0.420 4.540 4.120 0.000 0.000 0.286 30 V C 0.144 176.241 176.094 0.005 0.000 1.034 30 V CA -0.309 61.992 62.300 0.001 0.000 0.893 30 V CB 2.123 33.943 31.823 -0.005 0.000 0.982 30 V HN 0.643 nan 8.190 nan 0.000 0.452 31 V N 7.304 127.221 119.914 0.005 0.000 2.716 31 V HA 0.455 4.575 4.120 0.000 0.000 0.304 31 V C -1.812 174.282 176.094 -0.001 0.000 1.053 31 V CA -1.373 60.929 62.300 0.005 0.000 0.984 31 V CB 1.850 33.675 31.823 0.004 0.000 1.021 31 V HN 0.837 nan 8.190 nan 0.000 0.467 32 P HA 0.318 nan 4.420 nan 0.000 0.275 32 P C -2.643 174.653 177.300 -0.007 0.000 1.227 32 P CA -1.104 61.994 63.100 -0.004 0.000 0.781 32 P CB 0.181 31.880 31.700 -0.002 0.000 0.906 33 P HA 0.215 nan 4.420 nan 0.000 0.275 33 P C -0.542 176.750 177.300 -0.014 0.000 1.228 33 P CA -0.282 62.811 63.100 -0.012 0.000 0.786 33 P CB 0.963 32.657 31.700 -0.011 0.000 0.927 34 R N 1.892 122.381 120.500 -0.019 0.000 2.388 34 R HA 0.339 4.679 4.340 0.000 0.000 0.314 34 R C 0.103 176.390 176.300 -0.022 0.000 0.959 34 R CA -0.756 55.331 56.100 -0.021 0.000 0.851 34 R CB 1.291 31.574 30.300 -0.027 0.000 1.168 34 R HN 0.151 nan 8.270 nan 0.000 0.472 35 Q N 1.376 121.165 119.800 -0.018 0.000 1.994 35 Q HA -0.046 4.294 4.340 0.000 0.000 0.198 35 Q C 0.665 176.653 176.000 -0.020 0.000 0.976 35 Q CA 1.396 57.189 55.803 -0.017 0.000 0.828 35 Q CB -0.071 28.659 28.738 -0.013 0.000 0.894 35 Q HN 0.524 nan 8.270 nan 0.000 0.432 36 V N 2.591 122.493 119.914 -0.019 0.000 4.248 36 V HA -0.200 3.920 4.120 0.000 0.000 0.316 36 V C -2.106 173.973 176.094 -0.025 0.000 1.355 36 V CA -0.641 61.646 62.300 -0.021 0.000 1.451 36 V CB -0.140 31.666 31.823 -0.027 0.000 1.169 36 V HN 0.230 nan 8.190 nan 0.000 0.405 37 P HA 0.393 nan 4.420 nan 0.000 0.272 37 P C 0.801 178.093 177.300 -0.013 0.000 1.254 37 P CA 0.955 64.047 63.100 -0.013 0.000 0.795 37 P CB 0.279 31.976 31.700 -0.005 0.000 1.022 38 G N 0.248 109.048 108.800 -0.001 0.000 2.356 38 G HA2 -0.308 3.652 3.960 0.000 0.000 0.296 38 G HA3 -0.308 3.652 3.960 0.000 0.000 0.296 38 G C 0.198 175.099 174.900 0.000 0.000 1.022 38 G CA 0.346 45.460 45.100 0.023 0.000 0.961 38 G HN 0.813 nan 8.290 nan 0.000 0.510 39 R N -0.160 120.303 120.500 -0.061 0.000 2.296 39 R HA 0.507 4.847 4.340 0.000 0.000 0.323 39 R C 0.543 176.767 176.300 -0.126 0.000 1.067 39 R CA -0.700 55.293 56.100 -0.178 0.000 0.946 39 R CB 0.046 30.259 30.300 -0.144 0.000 0.991 39 R HN 0.420 nan 8.270 nan 0.000 0.448 40 F N 1.686 121.595 119.950 -0.068 0.000 2.378 40 F HA 0.470 4.997 4.527 0.000 0.000 0.325 40 F C 0.861 176.584 175.800 -0.128 0.000 1.097 40 F CA -0.783 57.161 58.000 -0.092 0.000 1.079 40 F CB 1.107 40.046 39.000 -0.102 0.000 1.240 40 F HN 0.500 nan 8.300 nan 0.000 0.519 41 T N -1.709 112.915 114.554 0.117 0.000 3.044 41 T HA 0.169 4.519 4.350 0.000 0.000 0.237 41 T C 0.120 174.828 174.700 0.014 0.000 1.001 41 T CA 0.269 62.378 62.100 0.015 0.000 1.160 41 T CB -0.370 68.503 68.868 0.007 0.000 0.889 41 T HN 0.659 nan 8.240 nan 0.000 0.442 42 N N -0.654 118.067 118.700 0.034 0.000 2.258 42 N HA 0.436 5.176 4.740 0.000 0.000 0.299 42 N C -0.336 175.177 175.510 0.005 0.000 1.047 42 N CA -0.713 52.342 53.050 0.008 0.000 0.814 42 N CB 1.288 39.801 38.487 0.044 0.000 1.413 42 N HN 0.029 nan 8.380 nan 0.000 0.478 43 F N 1.827 121.837 119.950 0.101 0.000 2.408 43 F HA -0.071 4.456 4.527 0.000 0.000 0.300 43 F C 1.725 177.538 175.800 0.022 0.000 1.090 43 F CA 0.247 58.270 58.000 0.040 0.000 1.427 43 F CB 0.193 39.264 39.000 0.118 0.000 1.070 43 F HN 0.576 nan 8.300 nan 0.000 0.549 44 I N 0.049 120.734 120.570 0.193 0.000 2.676 44 I HA -0.201 3.969 4.170 0.000 0.000 0.259 44 I C 1.678 177.822 176.117 0.045 0.000 1.194 44 I CA 1.114 62.480 61.300 0.109 0.000 1.473 44 I CB -0.746 37.309 38.000 0.091 0.000 1.096 44 I HN -0.024 nan 8.210 nan 0.000 0.443 45 D N -0.174 120.245 120.400 0.032 0.000 2.097 45 D HA -0.118 4.522 4.640 0.000 0.000 0.197 45 D C 2.376 178.639 176.300 -0.062 0.000 0.984 45 D CA 1.880 55.872 54.000 -0.012 0.000 0.826 45 D CB -0.425 40.374 40.800 -0.001 0.000 0.973 45 D HN 0.302 nan 8.370 nan 0.000 0.460 46 V N -0.602 119.258 119.914 -0.090 0.000 2.626 46 V HA -0.014 4.106 4.120 0.000 0.000 0.252 46 V C 2.205 178.142 176.094 -0.260 0.000 1.067 46 V CA 1.605 63.782 62.300 -0.205 0.000 1.081 46 V CB -1.005 30.642 31.823 -0.293 0.000 0.686 46 V HN 0.105 nan 8.190 nan 0.000 0.468 47 A N 0.167 122.915 122.820 -0.119 0.000 1.968 47 A HA -0.027 4.293 4.320 0.000 0.000 0.217 47 A C 2.350 179.819 177.584 -0.192 0.000 1.169 47 A CA 1.675 53.636 52.037 -0.126 0.000 0.638 47 A CB -0.347 18.642 19.000 -0.018 0.000 0.812 47 A HN 0.591 nan 8.150 nan 0.000 0.446 48 K N -0.180 120.136 120.400 -0.141 0.000 2.029 48 K HA -0.062 4.258 4.320 0.000 0.000 0.205 48 K C 1.511 178.036 176.600 -0.126 0.000 1.042 48 K CA 1.122 57.328 56.287 -0.134 0.000 0.949 48 K CB -0.142 32.311 32.500 -0.078 0.000 0.740 48 K HN 0.731 nan 8.250 nan 0.000 0.442 49 Q N 1.204 120.936 119.800 -0.114 0.000 2.404 49 Q HA 0.064 4.404 4.340 0.000 0.000 0.272 49 Q C -0.830 175.085 176.000 -0.142 0.000 0.939 49 Q CA 0.426 56.166 55.803 -0.105 0.000 0.945 49 Q CB 0.233 28.922 28.738 -0.082 0.000 1.195 49 Q HN -0.146 nan 8.270 nan 0.000 0.415 50 T N 1.294 115.744 114.554 -0.173 0.000 3.578 50 T HA 0.262 4.612 4.350 0.000 0.000 0.343 50 T C -1.576 172.999 174.700 -0.208 0.000 1.126 50 T CA -0.757 61.198 62.100 -0.243 0.000 1.092 50 T CB 0.488 69.115 68.868 -0.400 0.000 1.160 50 T HN 0.399 nan 8.240 nan 0.000 0.469 51 Y N 1.936 122.021 120.300 -0.358 0.000 2.336 51 Y HA 0.797 5.347 4.550 0.000 0.000 0.335 51 Y C 0.574 176.206 175.900 -0.447 0.000 1.046 51 Y CA -0.802 57.054 58.100 -0.406 0.000 1.198 51 Y CB 0.782 38.951 38.460 -0.484 0.000 1.182 51 Y HN 0.389 nan 8.280 nan 0.000 0.502 52 S N 2.978 118.543 115.700 -0.225 0.000 2.690 52 S HA 0.584 5.054 4.470 0.000 0.000 0.291 52 S C -1.245 173.203 174.600 -0.253 0.000 1.138 52 S CA -0.663 57.417 58.200 -0.200 0.000 1.013 52 S CB 0.404 63.559 63.200 -0.076 0.000 1.053 52 S HN 0.517 nan 8.310 nan 0.000 0.539 53 F N 1.856 121.846 119.950 0.066 0.000 2.388 53 F HA 0.404 4.931 4.527 0.000 0.000 0.358 53 F C 0.983 176.846 175.800 0.106 0.000 1.122 53 F CA -0.801 57.261 58.000 0.104 0.000 1.056 53 F CB 0.263 39.326 39.000 0.105 0.000 1.155 53 F HN 0.518 nan 8.300 nan 0.000 0.461 54 C N 1.344 120.860 119.300 0.360 0.000 2.883 54 C HA 0.212 4.672 4.460 0.000 0.000 0.347 54 C C 0.864 176.002 174.990 0.248 0.000 1.361 54 C CA -0.038 59.162 59.018 0.304 0.000 2.102 54 C CB 0.338 28.317 27.740 0.398 0.000 2.496 54 C HN 0.774 nan 8.230 nan 0.000 0.758 55 S N 1.391 117.217 115.700 0.211 0.000 2.756 55 S HA 0.681 5.151 4.470 0.000 0.000 0.303 55 S C -0.916 173.735 174.600 0.086 0.000 1.135 55 S CA -0.536 57.743 58.200 0.133 0.000 1.066 55 S CB -0.032 63.244 63.200 0.125 0.000 1.008 55 S HN 0.495 nan 8.310 nan 0.000 0.482 56 I N 2.348 122.943 120.570 0.041 0.000 2.478 56 I HA 0.436 4.606 4.170 0.000 0.000 0.287 56 I C 0.598 176.683 176.117 -0.053 0.000 1.042 56 I CA -0.762 60.528 61.300 -0.016 0.000 1.067 56 I CB 0.906 38.923 38.000 0.028 0.000 1.233 56 I HN 0.579 nan 8.210 nan 0.000 0.431 57 S N 4.193 119.863 115.700 -0.051 0.000 3.214 57 S HA -0.253 4.217 4.470 0.000 0.000 0.342 57 S C 1.336 175.904 174.600 -0.054 0.000 1.204 57 S CA 1.679 59.850 58.200 -0.048 0.000 0.984 57 S CB -1.069 62.107 63.200 -0.040 0.000 0.975 57 S HN 1.587 nan 8.310 nan 0.000 0.607 58 G N -0.272 108.497 108.800 -0.052 0.000 2.278 58 G HA2 -0.232 3.728 3.960 0.000 0.000 0.210 58 G HA3 -0.232 3.728 3.960 0.000 0.000 0.210 58 G C -0.181 174.668 174.900 -0.085 0.000 1.000 58 G CA 0.056 45.129 45.100 -0.046 0.000 0.635 58 G HN 0.698 nan 8.290 nan 0.000 0.495 59 K N 0.898 121.180 120.400 -0.196 0.000 2.123 59 K HA 0.597 4.917 4.320 0.000 0.000 0.248 59 K C -2.533 173.881 176.600 -0.311 0.000 0.969 59 K CA -1.629 54.418 56.287 -0.400 0.000 0.882 59 K CB 2.794 34.727 32.500 -0.946 0.000 1.080 59 K HN 0.073 nan 8.250 nan 0.000 0.441 60 P HA 0.115 nan 4.420 nan 0.000 0.248 60 P C -1.526 175.901 177.300 0.212 0.000 1.708 60 P CA -0.093 63.034 63.100 0.045 0.000 1.062 60 P CB -0.259 31.469 31.700 0.046 0.000 1.562 61 Y N -1.277 119.137 120.300 0.190 0.000 2.597 61 Y HA 0.724 5.274 4.550 0.000 0.000 0.340 61 Y C -0.987 175.099 175.900 0.310 0.000 1.097 61 Y CA -2.456 55.773 58.100 0.215 0.000 1.037 61 Y CB 0.528 39.017 38.460 0.050 0.000 1.305 61 Y HN -0.133 nan 8.280 nan 0.000 0.463 62 F N -0.826 119.388 119.950 0.438 0.000 2.579 62 F HA 0.832 5.359 4.527 0.000 0.000 0.324 62 F C -0.801 175.196 175.800 0.329 0.000 1.058 62 F CA -1.177 57.033 58.000 0.349 0.000 0.944 62 F CB 1.885 41.083 39.000 0.330 0.000 1.245 62 F HN 0.559 nan 8.300 nan 0.000 0.477 63 E N 1.473 121.870 120.200 0.328 0.000 2.214 63 E HA 0.600 4.950 4.350 0.000 0.000 0.274 63 E C -1.253 175.497 176.600 0.251 0.000 0.977 63 E CA -1.184 55.327 56.400 0.185 0.000 0.827 63 E CB 2.712 32.532 29.700 0.201 0.000 1.130 63 E HN 0.536 nan 8.360 nan 0.000 0.394 64 V N 1.144 121.175 119.914 0.195 0.000 2.604 64 V HA 0.454 4.574 4.120 0.000 0.000 0.305 64 V C 0.185 176.366 176.094 0.145 0.000 1.043 64 V CA -0.816 61.629 62.300 0.243 0.000 0.888 64 V CB 1.537 33.528 31.823 0.280 0.000 0.995 64 V HN 0.879 nan 8.190 nan 0.000 0.429 65 T N -0.718 113.905 114.554 0.114 0.000 2.807 65 T HA 0.353 4.703 4.350 0.000 0.000 0.277 65 T C 0.493 175.220 174.700 0.046 0.000 1.006 65 T CA -0.663 61.480 62.100 0.073 0.000 1.006 65 T CB 1.212 70.120 68.868 0.067 0.000 1.274 65 T HN 0.684 nan 8.240 nan 0.000 0.569 66 N N 0.135 118.853 118.700 0.029 0.000 2.482 66 N HA 0.094 4.834 4.740 0.000 0.000 0.220 66 N C -0.802 174.714 175.510 0.011 0.000 1.255 66 N CA -0.369 52.688 53.050 0.011 0.000 0.850 66 N CB -0.438 38.053 38.487 0.005 0.000 1.127 66 N HN 0.655 nan 8.380 nan 0.000 0.475 67 T N -1.464 113.104 114.554 0.023 0.000 3.829 67 T HA 0.291 4.641 4.350 0.000 0.000 0.332 67 T C -0.258 174.465 174.700 0.038 0.000 0.845 67 T CA -0.626 61.488 62.100 0.023 0.000 1.010 67 T CB 0.994 69.876 68.868 0.023 0.000 1.051 67 T HN 0.079 nan 8.240 nan 0.000 0.465 68 S N 0.789 116.511 115.700 0.036 0.000 3.640 68 S HA 0.610 5.080 4.470 0.000 0.000 0.246 68 S C 1.314 175.948 174.600 0.057 0.000 1.133 68 S CA 0.328 58.562 58.200 0.057 0.000 0.882 68 S CB 0.207 63.459 63.200 0.088 0.000 1.015 68 S HN 1.350 nan 8.310 nan 0.000 0.469 69 G N 3.224 112.049 108.800 0.043 0.000 2.564 69 G HA2 -0.296 3.664 3.960 0.000 0.000 0.273 69 G HA3 -0.296 3.664 3.960 0.000 0.000 0.273 69 G C -0.175 174.778 174.900 0.088 0.000 1.242 69 G CA 0.525 45.650 45.100 0.042 0.000 0.951 69 G HN 0.460 nan 8.290 nan 0.000 0.564 70 D N 1.157 121.607 120.400 0.083 0.000 2.363 70 D HA 0.043 4.683 4.640 0.000 0.000 0.220 70 D C 0.659 177.115 176.300 0.260 0.000 0.994 70 D CA 0.399 54.488 54.000 0.149 0.000 0.890 70 D CB 0.014 40.842 40.800 0.046 0.000 0.906 70 D HN 0.350 nan 8.370 nan 0.000 0.530 71 E N 2.874 123.162 120.200 0.146 0.000 2.498 71 E HA 0.049 4.399 4.350 0.000 0.000 0.252 71 E C -2.056 174.561 176.600 0.029 0.000 1.025 71 E CA -1.767 54.684 56.400 0.084 0.000 0.938 71 E CB 0.460 30.188 29.700 0.045 0.000 0.947 71 E HN 0.201 nan 8.360 nan 0.000 0.478 72 P HA -0.075 nan 4.420 nan 0.000 0.262 72 P C 0.398 177.494 177.300 -0.340 0.000 1.182 72 P CA -0.001 62.671 63.100 -0.712 0.000 0.761 72 P CB 0.809 32.042 31.700 -0.778 0.000 0.795 73 L N 3.376 124.433 121.223 -0.278 0.000 2.298 73 L HA 0.267 4.607 4.340 0.000 0.000 0.209 73 L C 0.981 177.725 176.870 -0.210 0.000 1.084 73 L CA 1.143 55.922 54.840 -0.101 0.000 0.816 73 L CB -0.409 41.712 42.059 0.103 0.000 0.967 73 L HN 0.362 nan 8.230 nan 0.000 0.460 74 F N -0.139 119.512 119.950 -0.499 0.000 2.547 74 F HA 0.563 5.090 4.527 0.000 0.000 0.316 74 F C -0.549 175.051 175.800 -0.332 0.000 1.121 74 F CA -0.463 57.253 58.000 -0.474 0.000 0.911 74 F CB 1.133 39.669 39.000 -0.773 0.000 1.179 74 F HN -0.198 nan 8.300 nan 0.000 0.443 75 Q N 6.850 126.295 119.800 -0.592 0.000 2.345 75 Q HA 0.673 5.013 4.340 0.000 0.000 0.275 75 Q C -1.728 174.122 176.000 -0.249 0.000 1.063 75 Q CA -1.111 54.547 55.803 -0.242 0.000 0.819 75 Q CB 2.664 31.284 28.738 -0.197 0.000 1.356 75 Q HN 0.870 nan 8.270 nan 0.000 0.418 76 M N 0.678 120.330 119.600 0.087 0.000 2.365 76 M HA 0.473 4.953 4.480 0.000 0.000 0.287 76 M C -1.835 174.591 176.300 0.211 0.000 1.154 76 M CA -0.709 54.655 55.300 0.106 0.000 0.941 76 M CB 1.958 34.623 32.600 0.108 0.000 1.704 76 M HN 0.212 nan 8.290 nan 0.000 0.479 77 D N 2.939 123.396 120.400 0.096 0.000 2.358 77 D HA 0.267 4.907 4.640 0.000 0.000 0.258 77 D C -0.199 176.072 176.300 -0.047 0.000 1.223 77 D CA -0.050 53.894 54.000 -0.094 0.000 0.886 77 D CB 1.071 41.799 40.800 -0.120 0.000 1.120 77 D HN 0.532 nan 8.370 nan 0.000 0.482 78 V N 2.821 122.703 119.914 -0.053 0.000 2.393 78 V HA 0.233 4.353 4.120 0.000 0.000 0.257 78 V C 0.504 176.605 176.094 0.011 0.000 1.040 78 V CA 0.393 62.704 62.300 0.018 0.000 1.097 78 V CB -0.530 31.320 31.823 0.045 0.000 1.101 78 V HN 0.591 nan 8.190 nan 0.000 0.479 79 S N 4.685 120.379 115.700 -0.009 0.000 2.543 79 S HA 0.464 4.934 4.470 0.000 0.000 0.274 79 S C 0.057 174.593 174.600 -0.107 0.000 1.149 79 S CA -0.698 57.492 58.200 -0.018 0.000 0.866 79 S CB 1.627 64.825 63.200 -0.004 0.000 1.111 79 S HN 0.214 nan 8.310 nan 0.000 0.457 80 L N 2.953 124.057 121.223 -0.199 0.000 2.141 80 L HA 0.155 4.495 4.340 0.000 0.000 0.209 80 L C 1.869 178.663 176.870 -0.127 0.000 1.094 80 L CA 1.787 56.498 54.840 -0.216 0.000 0.763 80 L CB -1.276 40.611 42.059 -0.287 0.000 0.908 80 L HN 0.824 nan 8.230 nan 0.000 0.437 81 S N -0.223 115.416 115.700 -0.101 0.000 3.122 81 S HA 0.477 4.947 4.470 0.000 0.000 0.249 81 S C 0.611 175.194 174.600 -0.028 0.000 1.334 81 S CA -0.158 57.997 58.200 -0.076 0.000 1.251 81 S CB -0.513 62.644 63.200 -0.071 0.000 1.034 81 S HN 0.277 nan 8.310 nan 0.000 0.478 82 A N 1.029 123.838 122.820 -0.018 0.000 2.269 82 A HA 0.897 5.217 4.320 0.000 0.000 0.319 82 A C 1.287 178.888 177.584 0.029 0.000 1.110 82 A CA -0.300 51.741 52.037 0.005 0.000 0.847 82 A CB 0.218 19.228 19.000 0.017 0.000 1.161 82 A HN 0.443 nan 8.150 nan 0.000 0.497 83 A N 0.500 123.333 122.820 0.022 0.000 1.829 83 A HA -0.091 4.229 4.320 0.000 0.000 0.216 83 A C 1.477 179.103 177.584 0.070 0.000 1.207 83 A CA 1.678 53.731 52.037 0.027 0.000 0.622 83 A CB -0.826 18.165 19.000 -0.015 0.000 0.846 83 A HN 0.817 nan 8.150 nan 0.000 0.447 84 E N 0.437 120.669 120.200 0.053 0.000 2.526 84 E HA -0.108 4.242 4.350 0.000 0.000 0.205 84 E C 1.422 178.126 176.600 0.173 0.000 1.104 84 E CA 0.596 57.063 56.400 0.112 0.000 0.899 84 E CB -0.482 29.283 29.700 0.108 0.000 0.838 84 E HN 0.684 nan 8.360 nan 0.000 0.564 85 L N -0.589 120.711 121.223 0.128 0.000 2.500 85 L HA 0.028 4.368 4.340 0.000 0.000 0.219 85 L C 2.503 179.398 176.870 0.042 0.000 1.057 85 L CA 0.027 54.919 54.840 0.087 0.000 0.854 85 L CB -0.315 41.769 42.059 0.042 0.000 1.078 85 L HN 0.205 nan 8.230 nan 0.000 0.480 86 H N 0.901 119.967 119.070 -0.007 0.000 2.286 86 H HA -0.298 4.258 4.556 0.000 0.000 0.284 86 H C 1.772 177.088 175.328 -0.020 0.000 1.116 86 H CA 2.439 58.471 56.048 -0.027 0.000 1.175 86 H CB -0.109 29.639 29.762 -0.023 0.000 1.347 86 H HN 0.386 nan 8.280 nan 0.000 0.475 87 G N 0.257 108.979 108.800 -0.130 0.000 2.440 87 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 87 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 87 G C 1.000 175.822 174.900 -0.131 0.000 1.154 87 G CA 1.538 46.543 45.100 -0.160 0.000 0.767 87 G HN 0.725 nan 8.290 nan 0.000 0.552 88 T N -2.783 111.738 114.554 -0.054 0.000 2.709 88 T HA -0.070 4.280 4.350 0.000 0.000 0.345 88 T C 1.061 175.733 174.700 -0.047 0.000 1.086 88 T CA 0.505 62.591 62.100 -0.023 0.000 1.084 88 T CB 0.497 69.358 68.868 -0.012 0.000 1.000 88 T HN 0.246 nan 8.240 nan 0.000 0.549 89 Y N 1.267 121.481 120.300 -0.144 0.000 2.109 89 Y HA 0.000 4.550 4.550 0.000 0.000 0.281 89 Y C 2.799 178.589 175.900 -0.184 0.000 1.113 89 Y CA 2.024 60.028 58.100 -0.161 0.000 1.098 89 Y CB -0.874 37.486 38.460 -0.166 0.000 0.996 89 Y HN 0.493 nan 8.280 nan 0.000 0.485 90 V N 0.978 120.920 119.914 0.046 0.000 2.236 90 V HA -0.445 3.675 4.120 0.000 0.000 0.255 90 V C 2.276 178.265 176.094 -0.175 0.000 1.068 90 V CA 2.788 65.011 62.300 -0.128 0.000 1.044 90 V CB -1.448 30.196 31.823 -0.299 0.000 0.653 90 V HN 0.634 nan 8.190 nan 0.000 0.448 91 A N -0.654 122.065 122.820 -0.169 0.000 1.873 91 A HA -0.241 4.079 4.320 0.000 0.000 0.218 91 A C 2.398 179.853 177.584 -0.216 0.000 1.193 91 A CA 2.986 54.921 52.037 -0.171 0.000 0.629 91 A CB -1.161 17.753 19.000 -0.143 0.000 0.826 91 A HN 0.731 nan 8.150 nan 0.000 0.447 92 S N -0.587 114.947 115.700 -0.276 0.000 2.423 92 S HA -0.012 4.458 4.470 0.000 0.000 0.231 92 S C 1.794 176.132 174.600 -0.436 0.000 1.014 92 S CA 1.025 59.007 58.200 -0.365 0.000 0.965 92 S CB -0.341 62.626 63.200 -0.389 0.000 0.785 92 S HN 0.514 nan 8.310 nan 0.000 0.495 93 L N 1.187 122.184 121.223 -0.377 0.000 2.044 93 L HA -0.055 4.285 4.340 0.000 0.000 0.205 93 L C 2.162 179.064 176.870 0.052 0.000 1.075 93 L CA 1.064 55.758 54.840 -0.243 0.000 0.747 93 L CB -0.455 41.452 42.059 -0.254 0.000 0.903 93 L HN 0.214 nan 8.230 nan 0.000 0.435 94 S N -0.046 115.663 115.700 0.015 0.000 2.440 94 S HA -0.168 4.302 4.470 0.000 0.000 0.238 94 S C 1.983 176.697 174.600 0.190 0.000 1.010 94 S CA 1.324 59.621 58.200 0.161 0.000 0.972 94 S CB -0.294 62.938 63.200 0.053 0.000 0.774 94 S HN 0.730 nan 8.310 nan 0.000 0.501 95 S N 0.957 116.606 115.700 -0.085 0.000 2.419 95 S HA -0.042 4.428 4.470 0.000 0.000 0.233 95 S C 1.358 175.991 174.600 0.055 0.000 1.016 95 S CA 0.795 58.908 58.200 -0.145 0.000 0.974 95 S CB -0.872 62.137 63.200 -0.319 0.000 0.786 95 S HN 0.590 nan 8.310 nan 0.000 0.492 96 F N 1.285 121.304 119.950 0.115 0.000 2.722 96 F HA 0.258 4.785 4.527 0.000 0.000 0.298 96 F C 0.264 175.679 175.800 -0.641 0.000 1.175 96 F CA -0.239 57.622 58.000 -0.232 0.000 1.462 96 F CB -0.098 38.675 39.000 -0.380 0.000 1.111 96 F HN 0.126 nan 8.300 nan 0.000 0.592 97 F N -2.181 117.935 119.950 0.275 0.000 2.824 97 F HA 0.600 5.127 4.527 0.000 0.000 0.330 97 F C 0.773 176.746 175.800 0.288 0.000 1.175 97 F CA -1.219 56.927 58.000 0.243 0.000 0.974 97 F CB 0.223 39.332 39.000 0.181 0.000 1.430 97 F HN -0.392 nan 8.300 nan 0.000 0.507 98 A N -1.009 122.091 122.820 0.468 0.000 2.013 98 A HA 0.338 4.658 4.320 0.000 0.000 0.204 98 A C 0.002 177.777 177.584 0.318 0.000 1.262 98 A CA 0.499 52.759 52.037 0.372 0.000 0.800 98 A CB -0.008 19.170 19.000 0.296 0.000 0.909 98 A HN 0.662 nan 8.150 nan 0.000 0.472 99 Q N -0.673 119.277 119.800 0.251 0.000 2.356 99 Q HA 0.549 4.889 4.340 0.000 0.000 0.270 99 Q C -1.393 174.695 176.000 0.147 0.000 1.058 99 Q CA -0.825 55.087 55.803 0.181 0.000 0.802 99 Q CB 2.138 30.939 28.738 0.104 0.000 1.303 99 Q HN 0.618 nan 8.270 nan 0.000 0.444 100 Y N -0.368 119.906 120.300 -0.043 0.000 2.568 100 Y HA 0.812 5.362 4.550 0.000 0.000 0.327 100 Y C -0.797 174.785 175.900 -0.530 0.000 1.163 100 Y CA -1.222 56.669 58.100 -0.348 0.000 1.219 100 Y CB 1.628 39.903 38.460 -0.307 0.000 1.308 100 Y HN 0.578 nan 8.280 nan 0.000 0.503 101 R N 1.878 121.866 120.500 -0.852 0.000 2.678 101 R HA 0.518 4.858 4.340 0.000 0.000 0.267 101 R C -1.039 174.688 176.300 -0.953 0.000 1.173 101 R CA 0.273 55.691 56.100 -1.137 0.000 1.061 101 R CB 1.123 30.719 30.300 -1.173 0.000 1.262 101 R HN 1.655 nan 8.270 nan 0.000 0.427 102 G N 1.512 109.795 108.800 -0.862 0.000 2.353 102 G HA2 -0.069 3.891 3.960 0.000 0.000 0.615 102 G HA3 -0.069 3.891 3.960 0.000 0.000 0.615 102 G C -1.144 173.829 174.900 0.121 0.000 1.280 102 G CA -0.423 44.522 45.100 -0.257 0.000 1.000 102 G HN 0.836 nan 8.290 nan 0.000 0.516 103 S N -1.165 114.606 115.700 0.117 0.000 2.632 103 S HA 0.830 5.300 4.470 0.000 0.000 0.271 103 S C -0.123 174.508 174.600 0.052 0.000 1.260 103 S CA -0.507 57.737 58.200 0.074 0.000 1.010 103 S CB 1.684 64.875 63.200 -0.014 0.000 0.965 103 S HN 1.003 nan 8.310 nan 0.000 0.534 104 L N 1.576 122.750 121.223 -0.082 0.000 2.381 104 L HA 0.500 4.840 4.340 0.000 0.000 0.268 104 L C -0.432 176.185 176.870 -0.421 0.000 0.997 104 L CA -0.727 53.950 54.840 -0.273 0.000 0.818 104 L CB 1.798 43.675 42.059 -0.303 0.000 1.310 104 L HN 0.647 nan 8.230 nan 0.000 0.416 105 N N 2.141 120.515 118.700 -0.544 0.000 2.421 105 N HA 0.473 5.213 4.740 0.000 0.000 0.285 105 N C -1.295 173.646 175.510 -0.947 0.000 1.027 105 N CA -0.291 52.378 53.050 -0.635 0.000 0.918 105 N CB 1.758 39.930 38.487 -0.525 0.000 1.152 105 N HN 0.267 nan 8.380 nan 0.000 0.485 106 F N 1.641 121.167 119.950 -0.708 0.000 2.436 106 F HA 0.350 4.877 4.527 0.000 0.000 0.340 106 F C -0.186 174.847 175.800 -1.277 0.000 1.113 106 F CA -0.618 56.879 58.000 -0.839 0.000 1.022 106 F CB 0.982 39.569 39.000 -0.688 0.000 1.128 106 F HN 0.342 nan 8.300 nan 0.000 0.466 107 Y N 3.438 123.303 120.300 -0.725 0.000 2.345 107 Y HA 0.447 4.997 4.550 0.000 0.000 0.331 107 Y C -0.938 174.571 175.900 -0.652 0.000 0.959 107 Y CA -0.898 56.821 58.100 -0.636 0.000 1.204 107 Y CB 0.894 39.045 38.460 -0.514 0.000 1.135 107 Y HN 0.348 nan 8.280 nan 0.000 0.477 108 F N 4.447 124.382 119.950 -0.025 0.000 2.415 108 F HA 0.562 5.089 4.527 0.000 0.000 0.348 108 F C -0.592 175.335 175.800 0.213 0.000 1.119 108 F CA -1.020 57.020 58.000 0.066 0.000 1.069 108 F CB 0.820 39.773 39.000 -0.078 0.000 1.124 108 F HN 0.188 nan 8.300 nan 0.000 0.472 109 I N 4.290 125.157 120.570 0.494 0.000 2.382 109 I HA 0.220 4.390 4.170 0.000 0.000 0.285 109 I C -0.618 175.797 176.117 0.498 0.000 1.007 109 I CA -0.610 60.981 61.300 0.485 0.000 1.142 109 I CB 0.873 39.059 38.000 0.310 0.000 1.289 109 I HN 0.412 nan 8.210 nan 0.000 0.453 110 F N 5.701 125.953 119.950 0.502 0.000 2.467 110 F HA 0.357 4.884 4.527 0.000 0.000 0.362 110 F C 1.294 177.164 175.800 0.116 0.000 1.090 110 F CA 0.115 58.242 58.000 0.211 0.000 1.202 110 F CB 0.988 39.993 39.000 0.008 0.000 1.113 110 F HN 0.646 nan 8.300 nan 0.000 0.541 111 T N 2.231 116.367 114.554 -0.696 0.000 3.200 111 T HA 0.362 4.712 4.350 0.000 0.000 0.284 111 T C 0.677 174.996 174.700 -0.634 0.000 1.009 111 T CA -0.029 61.794 62.100 -0.461 0.000 0.907 111 T CB -0.591 68.107 68.868 -0.283 0.000 1.120 111 T HN 0.733 nan 8.240 nan 0.000 0.534 112 G N 1.207 109.188 108.800 -1.365 0.000 2.544 112 G HA2 0.526 4.486 3.960 0.000 0.000 0.242 112 G HA3 0.526 4.486 3.960 0.000 0.000 0.242 112 G C 0.415 175.318 174.900 0.005 0.000 1.247 112 G CA -0.323 44.459 45.100 -0.530 0.000 0.840 112 G HN 0.727 nan 8.290 nan 0.000 0.578 113 A N 0.708 123.542 122.820 0.025 0.000 2.507 113 A HA 0.475 4.795 4.320 0.000 0.000 0.235 113 A C 1.973 179.621 177.584 0.107 0.000 1.070 113 A CA 0.668 52.736 52.037 0.051 0.000 0.768 113 A CB 0.048 19.060 19.000 0.021 0.000 1.011 113 A HN 1.818 nan 8.150 nan 0.000 0.502 114 A N 1.392 124.257 122.820 0.075 0.000 2.076 114 A HA 0.116 4.436 4.320 0.000 0.000 0.220 114 A C 2.189 179.795 177.584 0.036 0.000 1.160 114 A CA 2.182 54.257 52.037 0.063 0.000 0.653 114 A CB -0.858 18.168 19.000 0.043 0.000 0.801 114 A HN 1.782 nan 8.150 nan 0.000 0.455 115 A N -0.954 121.884 122.820 0.031 0.000 2.121 115 A HA 0.159 4.479 4.320 0.000 0.000 0.218 115 A C 1.287 178.877 177.584 0.009 0.000 1.154 115 A CA 1.369 53.414 52.037 0.014 0.000 0.679 115 A CB -0.535 18.472 19.000 0.011 0.000 0.795 115 A HN 0.387 nan 8.150 nan 0.000 0.458 116 T N -0.152 114.423 114.554 0.035 0.000 2.934 116 T HA 0.588 4.938 4.350 0.000 0.000 0.283 116 T C -0.293 174.370 174.700 -0.062 0.000 1.005 116 T CA -0.289 61.831 62.100 0.033 0.000 1.041 116 T CB 1.507 70.464 68.868 0.147 0.000 1.042 116 T HN 0.320 nan 8.240 nan 0.000 0.505 117 K N -0.207 120.100 120.400 -0.155 0.000 2.575 117 K HA 0.726 5.046 4.320 0.000 0.000 0.279 117 K C -1.599 174.776 176.600 -0.375 0.000 0.969 117 K CA -0.736 55.355 56.287 -0.326 0.000 0.868 117 K CB 2.350 34.711 32.500 -0.232 0.000 1.457 117 K HN 0.806 nan 8.250 nan 0.000 0.426 118 A N 1.561 124.059 122.820 -0.536 0.000 2.515 118 A HA 0.650 4.970 4.320 0.000 0.000 0.292 118 A C -1.965 175.208 177.584 -0.685 0.000 1.065 118 A CA -0.906 50.806 52.037 -0.542 0.000 0.641 118 A CB 1.387 20.074 19.000 -0.521 0.000 1.306 118 A HN 0.532 nan 8.150 nan 0.000 0.441 119 K N -0.424 119.515 120.400 -0.769 0.000 2.477 119 K HA 0.785 5.105 4.320 0.000 0.000 0.255 119 K C -1.814 174.277 176.600 -0.849 0.000 0.952 119 K CA -0.324 55.564 56.287 -0.665 0.000 0.826 119 K CB 2.059 34.359 32.500 -0.333 0.000 1.331 119 K HN 0.471 nan 8.250 nan 0.000 0.437 120 F N 0.828 120.783 119.950 0.009 0.000 2.613 120 F HA 0.495 5.022 4.527 0.000 0.000 0.314 120 F C -0.783 175.088 175.800 0.118 0.000 1.075 120 F CA -1.103 56.967 58.000 0.118 0.000 0.945 120 F CB 1.275 40.413 39.000 0.231 0.000 1.310 120 F HN 0.254 nan 8.300 nan 0.000 0.467 121 L N 2.868 124.295 121.223 0.341 0.000 2.294 121 L HA 0.768 5.108 4.340 0.000 0.000 0.283 121 L C -1.430 175.558 176.870 0.196 0.000 1.015 121 L CA -0.728 54.257 54.840 0.243 0.000 0.831 121 L CB 1.159 43.313 42.059 0.159 0.000 1.217 121 L HN 0.573 nan 8.230 nan 0.000 0.420 122 V N 5.875 125.821 119.914 0.053 0.000 2.439 122 V HA 0.892 5.012 4.120 0.000 0.000 0.282 122 V C 0.056 175.997 176.094 -0.254 0.000 1.039 122 V CA 0.261 62.430 62.300 -0.219 0.000 0.913 122 V CB 1.287 32.838 31.823 -0.453 0.000 0.983 122 V HN 0.967 nan 8.190 nan 0.000 0.460 123 A N 6.189 128.926 122.820 -0.139 0.000 2.556 123 A HA 0.863 5.183 4.320 0.000 0.000 0.294 123 A C -1.504 176.239 177.584 0.264 0.000 1.091 123 A CA -0.545 51.526 52.037 0.056 0.000 0.704 123 A CB 1.792 20.852 19.000 0.101 0.000 1.300 123 A HN 1.110 nan 8.150 nan 0.000 0.406 124 F N 1.875 121.988 119.950 0.272 0.000 2.477 124 F HA 0.660 5.187 4.527 0.000 0.000 0.335 124 F C -1.350 174.614 175.800 0.274 0.000 1.130 124 F CA -1.648 56.563 58.000 0.352 0.000 0.948 124 F CB 1.597 40.881 39.000 0.473 0.000 1.154 124 F HN 0.268 nan 8.300 nan 0.000 0.439 125 V N 8.605 128.766 119.914 0.410 0.000 2.334 125 V HA 0.365 4.485 4.120 0.000 0.000 0.281 125 V C -2.090 174.114 176.094 0.184 0.000 1.016 125 V CA -1.889 60.489 62.300 0.130 0.000 0.832 125 V CB 1.276 33.215 31.823 0.194 0.000 0.999 125 V HN 0.624 nan 8.190 nan 0.000 0.439 126 P HA 0.078 nan 4.420 nan 0.000 0.261 126 P C -2.140 175.307 177.300 0.245 0.000 1.183 126 P CA -1.093 61.993 63.100 -0.022 0.000 0.761 126 P CB 0.068 31.684 31.700 -0.140 0.000 0.785 127 P HA -0.122 nan 4.420 nan 0.000 0.218 127 P C 0.386 177.763 177.300 0.129 0.000 1.473 127 P CA 0.924 64.077 63.100 0.087 0.000 0.957 127 P CB -0.410 31.257 31.700 -0.055 0.000 1.772 128 H N 0.207 119.392 119.070 0.190 0.000 4.577 128 H HA 0.137 4.693 4.556 0.000 0.000 0.128 128 H C 1.510 176.951 175.328 0.188 0.000 1.298 128 H CA 0.483 56.612 56.048 0.135 0.000 1.079 128 H CB 0.114 29.928 29.762 0.087 0.000 1.566 128 H HN 0.015 nan 8.280 nan 0.000 0.316 129 S N 0.598 116.543 115.700 0.408 0.000 2.519 129 S HA -0.190 4.280 4.470 0.000 0.000 0.534 129 S C 1.097 175.846 174.600 0.248 0.000 0.936 129 S CA 1.964 60.309 58.200 0.241 0.000 3.342 129 S CB -0.836 62.424 63.200 0.099 0.000 2.311 129 S HN 0.738 nan 8.310 nan 0.000 0.408 130 A N -0.626 122.294 122.820 0.167 0.000 2.515 130 A HA 0.672 4.992 4.320 0.000 0.000 0.253 130 A C 0.095 177.664 177.584 -0.026 0.000 0.863 130 A CA 0.626 52.757 52.037 0.156 0.000 1.124 130 A CB -0.418 18.639 19.000 0.095 0.000 1.214 130 A HN 2.180 nan 8.150 nan 0.000 0.470 131 A N 0.479 123.112 122.820 -0.311 0.000 2.434 131 A HA 0.141 4.461 4.320 0.000 0.000 0.686 131 A C -2.374 174.956 177.584 -0.423 0.000 0.139 131 A CA 0.050 51.572 52.037 -0.859 0.000 0.029 131 A CB -1.641 16.744 19.000 -1.023 0.000 3.971 131 A HN 0.640 nan 8.150 nan 0.000 0.548 132 P HA 0.334 nan 4.420 nan 0.000 0.272 132 P C 0.145 177.387 177.300 -0.097 0.000 1.240 132 P CA 0.121 63.126 63.100 -0.159 0.000 0.791 132 P CB 0.615 32.255 31.700 -0.101 0.000 0.978 133 K N -0.927 119.462 120.400 -0.019 0.000 2.517 133 K HA 0.172 4.492 4.320 0.000 0.000 0.210 133 K C 0.066 176.739 176.600 0.122 0.000 1.166 133 K CA 0.066 56.366 56.287 0.022 0.000 1.030 133 K CB 0.825 33.310 32.500 -0.025 0.000 0.974 133 K HN 0.623 nan 8.250 nan 0.000 0.585 134 T N -3.222 111.401 114.554 0.115 0.000 2.900 134 T HA 0.331 4.681 4.350 0.000 0.000 0.303 134 T C 0.471 174.982 174.700 -0.314 0.000 1.142 134 T CA -0.962 61.177 62.100 0.065 0.000 1.007 134 T CB 2.546 71.404 68.868 -0.016 0.000 1.156 134 T HN -0.075 nan 8.240 nan 0.000 0.490 135 R N 0.424 120.589 120.500 -0.558 0.000 2.112 135 R HA -0.162 4.178 4.340 0.000 0.000 0.242 135 R C 1.091 177.069 176.300 -0.537 0.000 1.137 135 R CA 2.311 57.842 56.100 -0.948 0.000 0.944 135 R CB -0.543 29.463 30.300 -0.489 0.000 0.857 135 R HN 0.710 nan 8.270 nan 0.000 0.435 136 D N -0.064 120.155 120.400 -0.302 0.000 2.354 136 D HA -0.131 4.509 4.640 0.000 0.000 0.216 136 D C 1.376 177.558 176.300 -0.197 0.000 0.970 136 D CA 0.931 54.806 54.000 -0.208 0.000 0.905 136 D CB 0.042 40.764 40.800 -0.130 0.000 0.903 136 D HN 0.454 nan 8.370 nan 0.000 0.508 137 E N -0.282 119.784 120.200 -0.225 0.000 2.099 137 E HA 0.077 4.427 4.350 0.000 0.000 0.191 137 E C 2.025 178.503 176.600 -0.203 0.000 0.962 137 E CA 0.444 56.742 56.400 -0.171 0.000 0.826 137 E CB 0.154 29.780 29.700 -0.123 0.000 0.788 137 E HN 0.158 nan 8.360 nan 0.000 0.461 138 A N 1.862 124.503 122.820 -0.297 0.000 1.930 138 A HA -0.149 4.171 4.320 0.000 0.000 0.217 138 A C 2.142 179.528 177.584 -0.330 0.000 1.175 138 A CA 1.082 52.960 52.037 -0.264 0.000 0.627 138 A CB -0.551 18.306 19.000 -0.239 0.000 0.815 138 A HN 0.282 nan 8.150 nan 0.000 0.443 139 M N 0.180 119.510 119.600 -0.450 0.000 2.195 139 M HA -0.299 4.181 4.480 0.000 0.000 0.254 139 M C 1.955 178.062 176.300 -0.322 0.000 1.083 139 M CA 2.129 57.092 55.300 -0.562 0.000 1.069 139 M CB -0.449 31.931 32.600 -0.366 0.000 1.364 139 M HN 0.434 nan 8.290 nan 0.000 0.403 140 A N -0.269 122.445 122.820 -0.177 0.000 2.172 140 A HA -0.038 4.282 4.320 0.000 0.000 0.216 140 A C 1.146 178.712 177.584 -0.030 0.000 1.154 140 A CA 0.964 52.957 52.037 -0.074 0.000 0.701 140 A CB -1.071 17.887 19.000 -0.069 0.000 0.789 140 A HN 0.756 nan 8.150 nan 0.000 0.465 141 C N -1.841 117.428 119.300 -0.052 0.000 2.548 141 C HA 0.687 5.147 4.460 0.000 0.000 0.412 141 C C 0.634 175.726 174.990 0.170 0.000 1.588 141 C CA -1.560 57.467 59.018 0.015 0.000 1.861 141 C CB -0.247 27.468 27.740 -0.041 0.000 1.983 141 C HN 0.399 nan 8.230 nan 0.000 0.497 142 I N 3.601 124.267 120.570 0.160 0.000 2.581 142 I HA 0.248 4.418 4.170 0.000 0.000 0.285 142 I C 0.479 176.855 176.117 0.433 0.000 1.129 142 I CA 1.211 62.688 61.300 0.294 0.000 1.397 142 I CB -0.646 37.536 38.000 0.302 0.000 1.399 142 I HN 0.867 nan 8.210 nan 0.000 0.537 143 H N 4.619 123.795 119.070 0.178 0.000 2.967 143 H HA 0.853 5.409 4.556 0.000 0.000 0.318 143 H C -1.783 173.614 175.328 0.116 0.000 1.375 143 H CA -1.062 55.036 56.048 0.083 0.000 1.132 143 H CB 1.219 30.985 29.762 0.006 0.000 1.848 143 H HN 0.589 nan 8.280 nan 0.000 0.524 144 A N 0.455 123.226 122.820 -0.082 0.000 2.504 144 A HA 0.699 5.019 4.320 0.000 0.000 0.285 144 A C -1.229 176.325 177.584 -0.049 0.000 1.261 144 A CA -0.370 51.614 52.037 -0.089 0.000 0.741 144 A CB 1.718 20.822 19.000 0.173 0.000 1.327 144 A HN 0.405 nan 8.150 nan 0.000 0.441 145 V N -0.183 119.692 119.914 -0.066 0.000 2.495 145 V HA 0.480 4.600 4.120 0.000 0.000 0.298 145 V C -1.488 174.576 176.094 -0.050 0.000 1.031 145 V CA -0.203 62.087 62.300 -0.017 0.000 0.871 145 V CB 1.657 33.470 31.823 -0.017 0.000 0.988 145 V HN 0.801 nan 8.190 nan 0.000 0.432 146 W N 5.242 126.413 121.300 -0.215 0.000 2.336 146 W HA 0.503 5.163 4.660 0.000 0.000 0.315 146 W C -0.524 175.931 176.519 -0.108 0.000 1.016 146 W CA -1.365 55.811 57.345 -0.283 0.000 1.318 146 W CB 1.142 30.448 29.460 -0.256 0.000 1.247 146 W HN 0.590 nan 8.180 nan 0.000 0.414 147 D N 5.309 125.641 120.400 -0.114 0.000 2.428 147 D HA 0.156 4.796 4.640 0.000 0.000 0.221 147 D C -0.544 175.481 176.300 -0.458 0.000 1.123 147 D CA -0.182 53.649 54.000 -0.282 0.000 0.869 147 D CB 1.020 41.724 40.800 -0.160 0.000 1.032 147 D HN 0.067 nan 8.370 nan 0.000 0.506 148 V N 3.732 123.175 119.914 -0.786 0.000 2.434 148 V HA 0.429 4.549 4.120 0.000 0.000 0.281 148 V C 1.533 177.345 176.094 -0.471 0.000 1.005 148 V CA 0.859 62.670 62.300 -0.814 0.000 1.089 148 V CB 0.428 31.545 31.823 -1.177 0.000 0.978 148 V HN 0.855 nan 8.190 nan 0.000 0.474 149 G N 3.754 112.407 108.800 -0.245 0.000 2.207 149 G HA2 -0.071 3.889 3.960 0.000 0.000 0.193 149 G HA3 -0.071 3.889 3.960 0.000 0.000 0.193 149 G C -0.276 174.579 174.900 -0.075 0.000 1.050 149 G CA 0.082 45.094 45.100 -0.148 0.000 0.780 149 G HN 0.585 nan 8.290 nan 0.000 0.504 150 L N -0.620 120.587 121.223 -0.026 0.000 2.406 150 L HA 0.466 4.806 4.340 0.000 0.000 0.228 150 L C -0.057 176.873 176.870 0.100 0.000 1.081 150 L CA 0.579 55.435 54.840 0.027 0.000 1.089 150 L CB 0.394 42.466 42.059 0.021 0.000 2.191 150 L HN 0.235 nan 8.230 nan 0.000 0.520 151 N N -1.224 117.586 118.700 0.183 0.000 2.264 151 N HA 0.317 5.057 4.740 0.000 0.000 0.288 151 N C -0.266 175.480 175.510 0.394 0.000 1.094 151 N CA 0.318 53.549 53.050 0.303 0.000 0.817 151 N CB 1.783 40.517 38.487 0.411 0.000 1.604 151 N HN -0.031 nan 8.380 nan 0.000 0.473 152 S N -1.010 114.911 115.700 0.369 0.000 2.556 152 S HA 0.454 4.924 4.470 0.000 0.000 0.216 152 S C 0.500 175.513 174.600 0.689 0.000 0.970 152 S CA -0.384 58.060 58.200 0.407 0.000 0.912 152 S CB 0.261 63.636 63.200 0.292 0.000 0.790 152 S HN 0.775 nan 8.310 nan 0.000 0.504 153 A N 1.107 124.362 122.820 0.725 0.000 2.574 153 A HA 0.770 5.090 4.320 0.000 0.000 0.297 153 A C -1.521 176.306 177.584 0.404 0.000 1.062 153 A CA -0.686 51.711 52.037 0.600 0.000 0.686 153 A CB 1.484 20.686 19.000 0.338 0.000 1.285 153 A HN 0.407 nan 8.150 nan 0.000 0.403 154 F N 1.167 120.994 119.950 -0.205 0.000 2.631 154 F HA 0.778 5.305 4.527 0.000 0.000 0.308 154 F C -0.453 175.233 175.800 -0.191 0.000 1.097 154 F CA -0.456 57.324 58.000 -0.367 0.000 0.952 154 F CB 2.023 40.256 39.000 -1.278 0.000 1.307 154 F HN 0.689 nan 8.300 nan 0.000 0.450 155 S N 4.599 119.859 115.700 -0.733 0.000 2.501 155 S HA 0.777 5.247 4.470 0.000 0.000 0.301 155 S C -1.651 172.275 174.600 -1.125 0.000 1.096 155 S CA -0.381 57.229 58.200 -0.984 0.000 1.063 155 S CB 0.768 63.547 63.200 -0.702 0.000 1.042 155 S HN 0.649 nan 8.310 nan 0.000 0.494 156 F N 4.117 123.542 119.950 -0.874 0.000 2.573 156 F HA 0.475 5.002 4.527 0.000 0.000 0.316 156 F C -0.740 174.915 175.800 -0.241 0.000 1.148 156 F CA -0.731 56.980 58.000 -0.481 0.000 0.940 156 F CB 1.352 40.218 39.000 -0.224 0.000 1.214 156 F HN 0.653 nan 8.300 nan 0.000 0.448 157 N N 4.991 123.176 118.700 -0.858 0.000 2.437 157 N HA 0.331 5.071 4.740 0.000 0.000 0.243 157 N C -1.337 173.738 175.510 -0.725 0.000 1.041 157 N CA -0.359 52.305 53.050 -0.643 0.000 0.940 157 N CB 1.129 39.372 38.487 -0.407 0.000 1.133 157 N HN 0.382 nan 8.380 nan 0.000 0.506 158 V N 6.732 126.395 119.914 -0.418 0.000 2.364 158 V HA 0.205 4.325 4.120 0.000 0.000 0.252 158 V C -1.486 174.448 176.094 -0.267 0.000 1.075 158 V CA -1.226 60.860 62.300 -0.357 0.000 1.033 158 V CB -0.225 31.539 31.823 -0.098 0.000 1.116 158 V HN 0.712 nan 8.190 nan 0.000 0.488 159 P HA -0.016 nan 4.420 nan 0.000 0.271 159 P C -0.928 176.405 177.300 0.055 0.000 1.244 159 P CA -0.227 62.849 63.100 -0.041 0.000 0.793 159 P CB 0.861 32.599 31.700 0.062 0.000 0.984 160 Y N 0.270 120.566 120.300 -0.006 0.000 2.385 160 Y HA 0.335 4.885 4.550 0.000 0.000 0.341 160 Y C -0.139 175.782 175.900 0.035 0.000 0.965 160 Y CA -0.118 57.984 58.100 0.002 0.000 1.180 160 Y CB 0.792 39.220 38.460 -0.054 0.000 1.139 160 Y HN 0.204 nan 8.280 nan 0.000 0.502 161 S N 4.759 120.178 115.700 -0.468 0.000 2.653 161 S HA 0.540 5.010 4.470 0.000 0.000 0.272 161 S C -1.261 173.069 174.600 -0.451 0.000 1.221 161 S CA -0.348 57.667 58.200 -0.309 0.000 1.149 161 S CB 0.449 63.661 63.200 0.020 0.000 1.029 161 S HN 0.651 nan 8.310 nan 0.000 0.481 162 S N 3.739 119.104 115.700 -0.558 0.000 2.556 162 S HA 0.464 4.934 4.470 0.000 0.000 0.280 162 S C -2.356 172.130 174.600 -0.189 0.000 1.141 162 S CA -0.938 57.049 58.200 -0.354 0.000 0.883 162 S CB 1.246 64.218 63.200 -0.382 0.000 1.103 162 S HN 0.380 nan 8.310 nan 0.000 0.453 163 P HA 0.068 nan 4.420 nan 0.000 0.225 163 P C 0.380 177.680 177.300 0.000 0.000 1.148 163 P CA 0.526 63.606 63.100 -0.034 0.000 0.779 163 P CB -0.280 31.407 31.700 -0.023 0.000 0.780 164 A N 1.175 123.995 122.820 -0.000 0.000 2.476 164 A HA -0.009 4.311 4.320 0.000 0.000 0.275 164 A C 1.339 179.007 177.584 0.141 0.000 1.133 164 A CA 0.048 52.127 52.037 0.071 0.000 0.797 164 A CB -0.378 18.666 19.000 0.073 0.000 1.081 164 A HN 0.032 nan 8.150 nan 0.000 0.510 165 D N 1.307 121.796 120.400 0.148 0.000 2.218 165 D HA -0.021 4.619 4.640 0.000 0.000 0.204 165 D C -0.299 175.977 176.300 -0.039 0.000 0.976 165 D CA 1.548 55.618 54.000 0.117 0.000 0.853 165 D CB 0.109 41.031 40.800 0.203 0.000 0.939 165 D HN 0.545 nan 8.370 nan 0.000 0.481 166 F N -0.901 119.021 119.950 -0.047 0.000 2.620 166 F HA 0.393 4.920 4.527 0.000 0.000 0.320 166 F C 0.397 176.076 175.800 -0.200 0.000 1.069 166 F CA -0.942 56.938 58.000 -0.201 0.000 0.953 166 F CB 1.430 40.326 39.000 -0.174 0.000 1.322 166 F HN -0.368 nan 8.300 nan 0.000 0.479 167 M N 0.844 120.274 119.600 -0.284 0.000 2.796 167 M HA 0.604 5.084 4.480 0.000 0.000 0.303 167 M C -0.702 175.519 176.300 -0.132 0.000 1.240 167 M CA -0.996 54.071 55.300 -0.387 0.000 0.831 167 M CB 1.843 33.837 32.600 -1.009 0.000 1.750 167 M HN 0.613 nan 8.290 nan 0.000 0.484 168 A N 1.182 124.065 122.820 0.105 0.000 2.343 168 A HA 0.457 4.777 4.320 0.000 0.000 0.305 168 A C 0.870 178.681 177.584 0.379 0.000 1.308 168 A CA -0.449 51.741 52.037 0.256 0.000 0.949 168 A CB -0.154 18.962 19.000 0.194 0.000 1.148 168 A HN 0.630 nan 8.150 nan 0.000 0.545 169 V N 2.327 122.450 119.914 0.349 0.000 2.970 169 V HA -0.120 4.000 4.120 0.000 0.000 0.260 169 V C 0.102 176.182 176.094 -0.023 0.000 1.100 169 V CA 1.397 63.818 62.300 0.202 0.000 1.122 169 V CB -1.016 30.941 31.823 0.223 0.000 0.721 169 V HN 0.765 nan 8.190 nan 0.000 0.483 170 Y N 0.049 120.428 120.300 0.132 0.000 2.805 170 Y HA 0.463 5.013 4.550 0.000 0.000 0.339 170 Y C 0.710 176.656 175.900 0.077 0.000 1.012 170 Y CA -0.180 57.971 58.100 0.085 0.000 1.262 170 Y CB 1.302 39.804 38.460 0.071 0.000 1.100 170 Y HN 0.020 nan 8.280 nan 0.000 0.559 171 S N 1.955 117.733 115.700 0.129 0.000 2.633 171 S HA 0.853 5.323 4.470 0.000 0.000 0.257 171 S C 0.216 174.875 174.600 0.097 0.000 1.265 171 S CA 0.482 58.746 58.200 0.106 0.000 0.980 171 S CB 0.697 63.935 63.200 0.064 0.000 1.017 171 S HN 0.819 nan 8.310 nan 0.000 0.577 172 A N 0.791 123.650 122.820 0.065 0.000 3.269 172 A HA 0.504 4.824 4.320 0.000 0.000 0.296 172 A C -1.367 176.236 177.584 0.032 0.000 1.061 172 A CA -0.621 51.448 52.037 0.052 0.000 0.577 172 A CB -0.241 18.796 19.000 0.061 0.000 1.557 172 A HN 0.592 nan 8.150 nan 0.000 0.712 173 E N 1.421 121.637 120.200 0.027 0.000 2.729 173 E HA 0.304 4.654 4.350 0.000 0.000 0.246 173 E C 0.754 177.362 176.600 0.015 0.000 0.984 173 E CA 0.925 57.337 56.400 0.019 0.000 0.951 173 E CB 0.126 29.837 29.700 0.018 0.000 0.914 173 E HN 1.292 nan 8.360 nan 0.000 0.509 174 A N 4.612 127.435 122.820 0.006 0.000 2.538 174 A HA -0.090 4.230 4.320 0.000 0.000 0.280 174 A C 0.660 178.242 177.584 -0.004 0.000 0.987 174 A CA 0.954 52.987 52.037 -0.006 0.000 0.992 174 A CB -0.294 18.695 19.000 -0.019 0.000 0.841 174 A HN 0.472 nan 8.150 nan 0.000 0.478 175 T N 1.570 116.125 114.554 0.000 0.000 2.919 175 T HA 0.341 4.691 4.350 0.000 0.000 0.282 175 T C 1.308 176.003 174.700 -0.007 0.000 1.020 175 T CA 0.011 62.112 62.100 0.003 0.000 0.994 175 T CB 1.596 70.476 68.868 0.019 0.000 1.180 175 T HN 0.557 nan 8.240 nan 0.000 0.566 176 V N 1.727 121.636 119.914 -0.008 0.000 3.380 176 V HA 0.036 4.156 4.120 0.000 0.000 0.268 176 V C 1.265 177.356 176.094 -0.006 0.000 1.168 176 V CA 1.333 63.622 62.300 -0.018 0.000 1.156 176 V CB -0.078 31.732 31.823 -0.022 0.000 0.785 176 V HN 0.682 nan 8.190 nan 0.000 0.487 177 V N -4.121 115.803 119.914 0.016 0.000 3.276 177 V HA 0.356 4.476 4.120 0.000 0.000 0.319 177 V C 1.171 177.303 176.094 0.063 0.000 1.476 177 V CA 0.281 62.601 62.300 0.033 0.000 1.097 177 V CB -0.458 31.390 31.823 0.041 0.000 0.988 177 V HN 0.346 nan 8.190 nan 0.000 0.473 178 N N 0.999 119.732 118.700 0.054 0.000 2.368 178 N HA 0.133 4.873 4.740 0.000 0.000 0.176 178 N C 0.285 175.838 175.510 0.071 0.000 1.021 178 N CA 1.493 54.584 53.050 0.069 0.000 0.888 178 N CB 1.081 39.588 38.487 0.033 0.000 0.995 178 N HN 0.578 nan 8.380 nan 0.000 0.437 179 V N -2.193 117.741 119.914 0.033 0.000 3.007 179 V HA 0.349 4.469 4.120 0.000 0.000 0.311 179 V C 0.361 176.476 176.094 0.034 0.000 1.120 179 V CA -0.761 61.540 62.300 0.002 0.000 0.980 179 V CB 1.781 33.528 31.823 -0.126 0.000 1.033 179 V HN -0.208 nan 8.190 nan 0.000 0.429 180 S N 0.542 116.289 115.700 0.077 0.000 2.603 180 S HA 0.656 5.126 4.470 0.000 0.000 0.232 180 S C 0.536 175.264 174.600 0.212 0.000 1.016 180 S CA 0.867 59.137 58.200 0.118 0.000 0.976 180 S CB -0.119 63.192 63.200 0.185 0.000 0.921 180 S HN 1.956 nan 8.310 nan 0.000 0.516 181 G N 0.604 109.477 108.800 0.121 0.000 2.366 181 G HA2 0.105 4.065 3.960 0.000 0.000 0.190 181 G HA3 0.105 4.065 3.960 0.000 0.000 0.190 181 G C -2.103 172.881 174.900 0.140 0.000 1.299 181 G CA -0.563 44.719 45.100 0.303 0.000 1.056 181 G HN 0.248 nan 8.290 nan 0.000 0.468 182 W N 0.249 121.800 121.300 0.418 0.000 3.405 182 W HA 0.568 5.228 4.660 0.000 0.000 0.329 182 W C -0.916 175.798 176.519 0.326 0.000 1.142 182 W CA -0.724 56.787 57.345 0.277 0.000 1.235 182 W CB 1.621 31.206 29.460 0.208 0.000 1.341 182 W HN 0.521 nan 8.180 nan 0.000 0.481 183 L N 3.459 124.952 121.223 0.449 0.000 2.307 183 L HA 0.487 4.827 4.340 0.000 0.000 0.282 183 L C -0.302 176.745 176.870 0.296 0.000 1.051 183 L CA -0.065 54.965 54.840 0.318 0.000 0.804 183 L CB 1.511 43.631 42.059 0.101 0.000 1.197 183 L HN 0.444 nan 8.230 nan 0.000 0.431 184 Q N 3.336 123.254 119.800 0.198 0.000 2.289 184 Q HA 0.453 4.793 4.340 0.000 0.000 0.270 184 Q C -1.491 174.501 176.000 -0.014 0.000 1.038 184 Q CA -0.656 55.197 55.803 0.083 0.000 0.812 184 Q CB 3.204 31.965 28.738 0.038 0.000 1.300 184 Q HN 0.375 nan 8.270 nan 0.000 0.427 185 V N 2.231 122.068 119.914 -0.127 0.000 2.547 185 V HA 0.540 4.660 4.120 0.000 0.000 0.299 185 V C -0.995 175.051 176.094 -0.080 0.000 1.040 185 V CA -0.621 61.573 62.300 -0.177 0.000 0.913 185 V CB 0.928 32.447 31.823 -0.507 0.000 0.992 185 V HN 0.649 nan 8.190 nan 0.000 0.449 186 Y N 0.884 121.232 120.300 0.081 0.000 2.633 186 Y HA 0.744 5.294 4.550 0.000 0.000 0.339 186 Y C 0.363 176.429 175.900 0.276 0.000 1.045 186 Y CA -0.853 57.319 58.100 0.122 0.000 1.098 186 Y CB 1.945 40.431 38.460 0.044 0.000 1.296 186 Y HN 0.675 nan 8.280 nan 0.000 0.494 187 A N 1.996 125.047 122.820 0.385 0.000 2.260 187 A HA 0.355 4.675 4.320 0.000 0.000 0.312 187 A C 0.473 178.090 177.584 0.054 0.000 1.321 187 A CA -0.365 51.794 52.037 0.203 0.000 0.928 187 A CB 0.022 19.112 19.000 0.150 0.000 1.158 187 A HN 1.020 nan 8.150 nan 0.000 0.542 188 L N 2.147 123.328 121.223 -0.069 0.000 2.044 188 L HA -0.013 4.327 4.340 0.000 0.000 0.205 188 L C 1.611 178.413 176.870 -0.114 0.000 1.075 188 L CA 2.055 56.850 54.840 -0.075 0.000 0.747 188 L CB 0.021 42.031 42.059 -0.083 0.000 0.903 188 L HN 0.930 nan 8.230 nan 0.000 0.435 189 T N -4.227 110.209 114.554 -0.196 0.000 2.604 189 T HA 0.750 5.100 4.350 0.000 0.000 0.267 189 T C -0.424 174.170 174.700 -0.177 0.000 0.923 189 T CA -0.308 61.696 62.100 -0.161 0.000 1.077 189 T CB 1.723 70.483 68.868 -0.180 0.000 1.392 189 T HN 0.092 nan 8.240 nan 0.000 0.531 190 A N -0.064 122.672 122.820 -0.140 0.000 2.414 190 A HA 0.757 5.077 4.320 0.000 0.000 0.278 190 A C -0.741 176.773 177.584 -0.117 0.000 1.228 190 A CA -0.892 51.081 52.037 -0.106 0.000 0.857 190 A CB 0.622 19.592 19.000 -0.050 0.000 1.389 190 A HN 0.774 nan 8.150 nan 0.000 0.452 191 L N 2.074 123.260 121.223 -0.062 0.000 2.485 191 L HA 0.257 4.597 4.340 0.000 0.000 0.279 191 L C -0.050 176.792 176.870 -0.046 0.000 1.124 191 L CA 0.876 55.690 54.840 -0.044 0.000 0.888 191 L CB -0.464 41.604 42.059 0.016 0.000 1.217 191 L HN 0.705 nan 8.230 nan 0.000 0.464 192 T N 3.590 118.101 114.554 -0.072 0.000 2.845 192 T HA 0.398 4.748 4.350 0.000 0.000 0.288 192 T C 0.005 174.681 174.700 -0.041 0.000 0.980 192 T CA -0.152 61.912 62.100 -0.059 0.000 1.071 192 T CB 1.276 70.097 68.868 -0.079 0.000 0.941 192 T HN 0.673 nan 8.240 nan 0.000 0.487 193 S N 1.167 116.852 115.700 -0.025 0.000 2.564 193 S HA 0.381 4.851 4.470 0.000 0.000 0.274 193 S C 1.345 175.937 174.600 -0.013 0.000 1.124 193 S CA -0.674 57.519 58.200 -0.013 0.000 0.869 193 S CB 1.493 64.694 63.200 0.000 0.000 1.105 193 S HN 0.667 nan 8.310 nan 0.000 0.472 194 T N 1.695 116.243 114.554 -0.009 0.000 2.684 194 T HA -0.032 4.318 4.350 0.000 0.000 0.267 194 T C 0.014 174.710 174.700 -0.008 0.000 1.036 194 T CA 1.672 63.766 62.100 -0.009 0.000 1.148 194 T CB -0.291 68.574 68.868 -0.006 0.000 0.863 194 T HN 0.617 nan 8.240 nan 0.000 0.436 195 D N -0.799 119.598 120.400 -0.005 0.000 2.323 195 D HA 0.296 4.936 4.640 0.000 0.000 0.242 195 D C 0.286 176.584 176.300 -0.002 0.000 1.347 195 D CA -0.457 53.541 54.000 -0.004 0.000 0.988 195 D CB 0.311 41.109 40.800 -0.003 0.000 1.314 195 D HN -0.162 nan 8.370 nan 0.000 0.564 196 I N 2.517 123.085 120.570 -0.003 0.000 2.874 196 I HA -0.160 4.010 4.170 0.000 0.000 0.271 196 I C 1.860 177.977 176.117 0.000 0.000 1.263 196 I CA 1.202 62.501 61.300 -0.001 0.000 1.443 196 I CB -0.063 37.936 38.000 -0.003 0.000 1.100 196 I HN 0.528 nan 8.210 nan 0.000 0.480 197 A N -1.508 121.311 122.820 -0.001 0.000 2.132 197 A HA 0.067 4.387 4.320 0.000 0.000 0.213 197 A C 2.181 179.765 177.584 -0.001 0.000 1.154 197 A CA 1.116 53.153 52.037 -0.000 0.000 0.753 197 A CB -0.217 18.783 19.000 -0.001 0.000 0.826 197 A HN 0.235 nan 8.150 nan 0.000 0.469 198 V N -0.129 119.785 119.914 -0.001 0.000 2.599 198 V HA 0.070 4.190 4.120 0.000 0.000 0.237 198 V C 0.318 176.410 176.094 -0.003 0.000 1.081 198 V CA 0.532 62.831 62.300 -0.003 0.000 1.107 198 V CB -0.425 31.396 31.823 -0.003 0.000 0.808 198 V HN 0.426 nan 8.190 nan 0.000 0.486 199 N N 0.813 119.513 118.700 0.001 0.000 2.546 199 N HA 0.243 4.983 4.740 0.000 0.000 0.238 199 N C 0.574 176.090 175.510 0.010 0.000 0.984 199 N CA 0.254 53.306 53.050 0.004 0.000 0.935 199 N CB 1.660 40.155 38.487 0.013 0.000 1.122 199 N HN 0.279 nan 8.380 nan 0.000 0.510 200 S N 2.092 117.797 115.700 0.009 0.000 2.505 200 S HA 0.092 4.562 4.470 0.000 0.000 0.216 200 S C 0.373 174.987 174.600 0.024 0.000 1.018 200 S CA 0.321 58.529 58.200 0.014 0.000 0.911 200 S CB 0.336 63.543 63.200 0.011 0.000 0.818 200 S HN 0.641 nan 8.310 nan 0.000 0.497 201 K N -1.060 119.352 120.400 0.021 0.000 2.495 201 K HA 0.756 5.076 4.320 0.000 0.000 0.268 201 K C -0.517 176.089 176.600 0.010 0.000 1.008 201 K CA -1.078 55.226 56.287 0.029 0.000 0.882 201 K CB 1.139 33.653 32.500 0.023 0.000 1.443 201 K HN 0.037 nan 8.250 nan 0.000 0.447 202 G N 0.809 109.617 108.800 0.014 0.000 2.638 202 G HA2 0.511 4.471 3.960 0.000 0.000 0.302 202 G HA3 0.511 4.471 3.960 0.000 0.000 0.302 202 G C -1.444 173.322 174.900 -0.223 0.000 1.365 202 G CA -1.021 44.012 45.100 -0.112 0.000 0.987 202 G HN 0.409 nan 8.290 nan 0.000 0.495 203 R N 1.223 121.461 120.500 -0.437 0.000 2.288 203 R HA 0.438 4.778 4.340 0.000 0.000 0.326 203 R C -0.811 175.247 176.300 -0.404 0.000 0.959 203 R CA -0.579 55.274 56.100 -0.412 0.000 0.834 203 R CB 2.152 32.075 30.300 -0.629 0.000 1.157 203 R HN 0.280 nan 8.270 nan 0.000 0.470 204 V N 6.058 125.763 119.914 -0.348 0.000 2.348 204 V HA 0.207 4.327 4.120 0.000 0.000 0.270 204 V C 0.609 176.768 176.094 0.109 0.000 1.037 204 V CA -0.524 61.677 62.300 -0.165 0.000 0.872 204 V CB 0.916 32.485 31.823 -0.423 0.000 1.002 204 V HN 0.622 nan 8.190 nan 0.000 0.464 205 L N 4.761 126.117 121.223 0.222 0.000 2.476 205 L HA 0.443 4.783 4.340 0.000 0.000 0.264 205 L C 0.054 177.197 176.870 0.455 0.000 1.224 205 L CA 0.018 55.070 54.840 0.355 0.000 0.821 205 L CB 1.113 43.383 42.059 0.351 0.000 1.101 205 L HN 0.471 nan 8.230 nan 0.000 0.488 206 V N 1.729 121.934 119.914 0.485 0.000 2.532 206 V HA 0.752 4.872 4.120 0.000 0.000 0.294 206 V C -0.473 175.777 176.094 0.259 0.000 1.036 206 V CA -0.152 62.323 62.300 0.292 0.000 0.876 206 V CB 1.412 33.442 31.823 0.345 0.000 1.012 206 V HN 0.835 nan 8.190 nan 0.000 0.432 207 A N 5.644 128.485 122.820 0.035 0.000 2.330 207 A HA 0.962 5.282 4.320 0.000 0.000 0.329 207 A C -0.928 176.543 177.584 -0.189 0.000 1.135 207 A CA -0.660 51.316 52.037 -0.102 0.000 0.817 207 A CB 2.176 20.968 19.000 -0.347 0.000 1.269 207 A HN 1.340 nan 8.150 nan 0.000 0.469 208 V N 1.071 120.835 119.914 -0.250 0.000 2.409 208 V HA 0.499 4.619 4.120 0.000 0.000 0.290 208 V C 0.217 176.089 176.094 -0.371 0.000 1.017 208 V CA -0.449 61.555 62.300 -0.493 0.000 0.841 208 V CB 0.957 32.506 31.823 -0.457 0.000 1.003 208 V HN 0.830 nan 8.190 nan 0.000 0.426 209 S N 2.483 117.963 115.700 -0.367 0.000 2.690 209 S HA 0.836 5.306 4.470 0.000 0.000 0.291 209 S C 0.366 174.729 174.600 -0.395 0.000 1.138 209 S CA -0.147 57.895 58.200 -0.264 0.000 1.013 209 S CB 1.710 64.856 63.200 -0.090 0.000 1.053 209 S HN 1.090 nan 8.310 nan 0.000 0.539 210 A N 1.123 123.709 122.820 -0.390 0.000 2.340 210 A HA 0.646 4.966 4.320 0.000 0.000 0.268 210 A C 0.642 178.028 177.584 -0.330 0.000 1.100 210 A CA -0.238 51.459 52.037 -0.567 0.000 0.803 210 A CB -0.137 18.499 19.000 -0.607 0.000 1.043 210 A HN 0.870 nan 8.150 nan 0.000 0.488 211 G N 1.240 109.906 108.800 -0.223 0.000 2.483 211 G HA2 0.439 4.399 3.960 0.000 0.000 0.248 211 G HA3 0.439 4.399 3.960 0.000 0.000 0.248 211 G C -1.169 173.742 174.900 0.017 0.000 1.248 211 G CA -0.927 44.147 45.100 -0.043 0.000 0.838 211 G HN 0.510 nan 8.290 nan 0.000 0.566 212 P HA -0.116 nan 4.420 nan 0.000 0.218 212 P C 0.548 177.850 177.300 0.005 0.000 1.148 212 P CA 1.407 64.501 63.100 -0.010 0.000 0.822 212 P CB 0.214 31.898 31.700 -0.026 0.000 0.784 213 D N -2.063 118.339 120.400 0.003 0.000 2.339 213 D HA 0.003 4.643 4.640 0.000 0.000 0.217 213 D C 0.425 176.690 176.300 -0.059 0.000 1.050 213 D CA -0.580 53.398 54.000 -0.037 0.000 0.856 213 D CB -1.141 39.625 40.800 -0.056 0.000 0.922 213 D HN 0.094 nan 8.370 nan 0.000 0.518 214 F N 1.427 121.297 119.950 -0.132 0.000 2.529 214 F HA 0.341 4.868 4.527 0.000 0.000 0.365 214 F C 0.503 176.222 175.800 -0.134 0.000 1.102 214 F CA 0.374 58.291 58.000 -0.138 0.000 1.271 214 F CB 0.798 39.729 39.000 -0.115 0.000 1.120 214 F HN -0.121 nan 8.300 nan 0.000 0.579 215 S N 4.557 119.995 115.700 -0.438 0.000 2.588 215 S HA 0.785 5.255 4.470 0.000 0.000 0.269 215 S C -2.024 172.358 174.600 -0.364 0.000 1.157 215 S CA -0.663 57.394 58.200 -0.238 0.000 0.824 215 S CB 1.028 64.099 63.200 -0.216 0.000 1.126 215 S HN 0.499 nan 8.310 nan 0.000 0.464 216 L N 2.408 123.492 121.223 -0.232 0.000 2.393 216 L HA 0.816 5.156 4.340 0.000 0.000 0.260 216 L C -0.598 176.162 176.870 -0.183 0.000 1.002 216 L CA -0.318 54.333 54.840 -0.315 0.000 0.818 216 L CB 2.091 43.712 42.059 -0.731 0.000 1.369 216 L HN 0.952 nan 8.230 nan 0.000 0.412 217 R N 0.016 120.470 120.500 -0.076 0.000 2.734 217 R HA 0.683 5.023 4.340 0.000 0.000 0.271 217 R C -1.495 174.841 176.300 0.060 0.000 1.021 217 R CA -0.881 55.156 56.100 -0.105 0.000 0.893 217 R CB 1.206 31.166 30.300 -0.566 0.000 1.244 217 R HN 0.547 nan 8.270 nan 0.000 0.464 218 H N -1.265 117.922 119.070 0.196 0.000 3.006 218 H HA -0.065 4.491 4.556 0.000 0.000 0.340 218 H C -2.320 173.076 175.328 0.113 0.000 1.118 218 H CA 0.344 56.457 56.048 0.108 0.000 1.110 218 H CB -1.365 28.421 29.762 0.039 0.000 1.608 218 H HN 0.694 nan 8.280 nan 0.000 0.395 219 P HA 0.144 nan 4.420 nan 0.000 0.264 219 P C 0.198 177.452 177.300 -0.076 0.000 1.183 219 P CA 0.233 63.235 63.100 -0.165 0.000 0.763 219 P CB 1.218 32.826 31.700 -0.154 0.000 0.807 220 V N 2.480 122.342 119.914 -0.086 0.000 3.040 220 V HA 0.354 4.474 4.120 0.000 0.000 0.312 220 V C 0.094 176.183 176.094 -0.009 0.000 1.115 220 V CA -0.808 61.475 62.300 -0.028 0.000 0.998 220 V CB 2.349 34.165 31.823 -0.012 0.000 1.042 220 V HN 0.450 nan 8.190 nan 0.000 0.433 221 D N 1.590 121.976 120.400 -0.022 0.000 2.283 221 D HA 0.331 4.971 4.640 0.000 0.000 0.248 221 D C -0.481 175.811 176.300 -0.012 0.000 1.072 221 D CA -0.342 53.657 54.000 -0.003 0.000 0.929 221 D CB 1.761 42.553 40.800 -0.014 0.000 1.182 221 D HN 0.186 nan 8.370 nan 0.000 0.433 222 L N 3.463 124.699 121.223 0.021 0.000 2.410 222 L HA 0.174 4.514 4.340 0.000 0.000 0.273 222 L C -1.227 175.636 176.870 -0.011 0.000 1.144 222 L CA -0.807 54.043 54.840 0.017 0.000 0.863 222 L CB -0.071 42.015 42.059 0.046 0.000 1.140 222 L HN 0.246 nan 8.230 nan 0.000 0.463 223 P HA 0.233 nan 4.420 nan 0.000 0.293 223 P C -0.851 176.447 177.300 -0.004 0.000 1.304 223 P CA -0.762 62.316 63.100 -0.036 0.000 0.767 223 P CB 0.723 32.377 31.700 -0.076 0.000 1.247 224 D N 0.346 120.743 120.400 -0.004 0.000 2.458 224 D HA 0.025 4.665 4.640 0.000 0.000 0.243 224 D C 0.613 176.923 176.300 0.017 0.000 1.146 224 D CA 0.367 54.371 54.000 0.006 0.000 0.877 224 D CB 0.270 41.072 40.800 0.003 0.000 1.176 224 D HN 0.184 nan 8.370 nan 0.000 0.461 225 K N 2.063 122.474 120.400 0.019 0.000 2.527 225 K HA -0.023 4.297 4.320 0.000 0.000 0.278 225 K C -0.062 176.551 176.600 0.021 0.000 0.981 225 K CA 0.501 56.802 56.287 0.024 0.000 1.009 225 K CB 0.298 32.810 32.500 0.019 0.000 0.895 225 K HN 0.622 nan 8.250 nan 0.000 0.493 226 Q N 0.000 119.815 119.800 0.026 0.000 2.315 226 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 226 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 226 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 226 Q HN 0.000 nan 8.270 nan 0.000 0.481