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 2d3v_1_A DATA FIRST_RESID 3 DATA SEQUENCE LSKATLWAEP GSVISRGNSV TIRcQGTLEA QEYRLVKEGS PEPWDTQNPL DATA SEQUENCE EPKNKARFSI PSXTEHHAGR YRcYYYSPAG WSEPSDPLEL VVTGFYNKPT DATA SEQUENCE LSAXXXXXXX XXXXVTLQcG SRLRFDRFIL TEEXXXKLSW TLDSQLTPSG DATA SEQUENCE QFQALFPVGP VTPSHRWXLR cYGSRRHILQ VWSEPSDLLE IPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.891 176.870 0.035 0.000 1.165 3 L CA 0.000 54.854 54.840 0.024 0.000 0.813 3 L CB 0.000 42.071 42.059 0.020 0.000 0.961 4 S N 0.594 116.320 115.700 0.044 0.000 2.541 4 S HA 0.781 5.251 4.470 -0.001 0.000 0.283 4 S C -0.804 173.838 174.600 0.070 0.000 1.196 4 S CA -0.882 57.370 58.200 0.087 0.000 1.062 4 S CB 1.756 65.051 63.200 0.158 0.000 1.009 4 S HN 0.613 nan 8.310 nan 0.000 0.502 5 K N 0.329 120.799 120.400 0.116 0.000 2.375 5 K HA 0.799 5.118 4.320 -0.001 0.000 0.249 5 K C -0.453 176.292 176.600 0.241 0.000 0.942 5 K CA -1.090 55.256 56.287 0.099 0.000 0.806 5 K CB 1.798 34.324 32.500 0.042 0.000 1.227 5 K HN 0.631 nan 8.250 nan 0.000 0.430 6 A N 1.575 124.551 122.820 0.260 0.000 2.406 6 A HA 0.362 4.681 4.320 -0.001 0.000 0.243 6 A C -0.406 177.325 177.584 0.245 0.000 1.082 6 A CA -0.109 52.155 52.037 0.377 0.000 0.786 6 A CB 0.223 19.465 19.000 0.403 0.000 1.029 6 A HN 0.714 nan 8.150 nan 0.000 0.495 7 T N 1.015 115.743 114.554 0.289 0.000 2.841 7 T HA 0.546 4.896 4.350 -0.001 0.000 0.283 7 T C -1.081 173.856 174.700 0.396 0.000 1.000 7 T CA -0.166 62.103 62.100 0.283 0.000 0.977 7 T CB 1.077 70.100 68.868 0.259 0.000 0.979 7 T HN 0.647 nan 8.240 nan 0.000 0.446 8 L N 4.753 126.196 121.223 0.368 0.000 2.438 8 L HA 0.876 5.216 4.340 -0.001 0.000 0.270 8 L C -1.827 175.276 176.870 0.389 0.000 0.972 8 L CA -0.389 54.621 54.840 0.284 0.000 0.831 8 L CB 1.176 43.317 42.059 0.137 0.000 1.273 8 L HN 0.920 nan 8.230 nan 0.000 0.405 9 W N 4.125 125.429 121.300 0.007 0.000 3.042 9 W HA 0.938 5.599 4.660 0.003 0.000 0.342 9 W C -1.635 174.866 176.519 -0.030 0.000 1.240 9 W CA -0.802 56.535 57.345 -0.014 0.000 1.166 9 W CB 1.017 30.471 29.460 -0.010 0.000 1.469 9 W HN 0.775 nan 8.180 nan 0.000 0.579 10 A N 1.052 123.939 122.820 0.112 0.000 2.355 10 A HA 0.775 5.094 4.320 -0.001 0.000 0.324 10 A C -1.125 176.503 177.584 0.074 0.000 1.117 10 A CA -0.842 51.171 52.037 -0.040 0.000 0.785 10 A CB 1.422 20.383 19.000 -0.065 0.000 1.254 10 A HN 0.666 nan 8.150 nan 0.000 0.453 11 E N 2.404 122.599 120.200 -0.008 0.000 2.210 11 E HA 0.348 4.698 4.350 -0.001 0.000 0.266 11 E C -2.073 174.524 176.600 -0.005 0.000 0.883 11 E CA -1.757 54.672 56.400 0.049 0.000 0.761 11 E CB 2.423 32.164 29.700 0.068 0.000 1.156 11 E HN 0.468 nan 8.360 nan 0.000 0.412 12 P HA 0.068 nan 4.420 nan 0.000 0.235 12 P C 0.198 177.523 177.300 0.043 0.000 1.177 12 P CA 0.405 63.525 63.100 0.033 0.000 0.785 12 P CB 0.813 32.525 31.700 0.019 0.000 0.885 13 G N -0.421 108.393 108.800 0.023 0.000 2.488 13 G HA2 0.293 4.252 3.960 -0.001 0.000 0.301 13 G HA3 0.293 4.252 3.960 -0.001 0.000 0.301 13 G C -0.023 174.867 174.900 -0.018 0.000 1.339 13 G CA 0.170 45.283 45.100 0.022 0.000 0.803 13 G HN -0.086 nan 8.290 nan 0.000 0.482 14 S N -1.670 114.010 115.700 -0.034 0.000 2.556 14 S HA 0.329 4.799 4.470 -0.001 0.000 0.216 14 S C 0.308 174.806 174.600 -0.170 0.000 0.970 14 S CA 0.092 58.242 58.200 -0.084 0.000 0.912 14 S CB 0.436 63.601 63.200 -0.058 0.000 0.790 14 S HN 0.718 nan 8.310 nan 0.000 0.504 15 V N 3.597 123.411 119.914 -0.167 0.000 2.313 15 V HA 0.502 4.622 4.120 -0.001 0.000 0.278 15 V C -0.823 175.177 176.094 -0.155 0.000 1.017 15 V CA -0.612 61.526 62.300 -0.270 0.000 0.823 15 V CB 1.024 32.688 31.823 -0.265 0.000 1.010 15 V HN 0.409 nan 8.190 nan 0.000 0.443 16 I N 3.268 123.741 120.570 -0.161 0.000 2.466 16 I HA 0.395 4.565 4.170 -0.001 0.000 0.289 16 I C 0.511 176.604 176.117 -0.040 0.000 1.026 16 I CA -0.274 60.978 61.300 -0.080 0.000 1.078 16 I CB 2.170 40.117 38.000 -0.089 0.000 1.249 16 I HN 0.472 nan 8.210 nan 0.000 0.429 17 S N 5.837 121.539 115.700 0.003 0.000 2.560 17 S HA 0.158 4.627 4.470 -0.001 0.000 0.284 17 S C 0.544 175.146 174.600 0.002 0.000 1.327 17 S CA -0.536 57.678 58.200 0.024 0.000 1.055 17 S CB 0.180 63.398 63.200 0.030 0.000 0.868 17 S HN 0.629 nan 8.310 nan 0.000 0.506 18 R N 1.229 121.726 120.500 -0.004 0.000 2.583 18 R HA 0.343 4.683 4.340 -0.001 0.000 0.274 18 R C 1.187 177.469 176.300 -0.030 0.000 0.998 18 R CA 0.412 56.507 56.100 -0.008 0.000 1.081 18 R CB -0.636 29.561 30.300 -0.173 0.000 0.940 18 R HN 0.892 nan 8.270 nan 0.000 0.413 19 G N 1.343 110.141 108.800 -0.002 0.000 2.212 19 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.266 19 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.266 19 G C -0.257 174.631 174.900 -0.021 0.000 0.978 19 G CA 0.402 45.496 45.100 -0.010 0.000 0.632 19 G HN 0.707 nan 8.290 nan 0.000 0.537 20 N N 0.481 119.165 118.700 -0.027 0.000 2.434 20 N HA 0.610 5.350 4.740 -0.001 0.000 0.266 20 N C 0.282 175.760 175.510 -0.054 0.000 1.223 20 N CA 0.119 53.150 53.050 -0.031 0.000 0.972 20 N CB 1.054 39.528 38.487 -0.022 0.000 1.207 20 N HN 0.228 nan 8.380 nan 0.000 0.525 21 S N -0.377 115.292 115.700 -0.051 0.000 2.616 21 S HA 0.616 5.086 4.470 -0.001 0.000 0.277 21 S C -0.378 174.177 174.600 -0.075 0.000 1.234 21 S CA -0.664 57.496 58.200 -0.067 0.000 1.028 21 S CB 1.524 64.695 63.200 -0.049 0.000 0.988 21 S HN 0.335 nan 8.310 nan 0.000 0.522 22 V N 1.667 121.523 119.914 -0.097 0.000 3.120 22 V HA 0.654 4.773 4.120 -0.001 0.000 0.303 22 V C -1.367 174.664 176.094 -0.105 0.000 1.238 22 V CA -0.347 61.895 62.300 -0.098 0.000 1.008 22 V CB 2.590 34.343 31.823 -0.117 0.000 1.064 22 V HN 0.897 nan 8.190 nan 0.000 0.434 23 T N 6.608 121.098 114.554 -0.107 0.000 2.809 23 T HA 0.605 4.954 4.350 -0.001 0.000 0.284 23 T C -0.506 174.083 174.700 -0.184 0.000 0.992 23 T CA -0.090 61.935 62.100 -0.126 0.000 0.957 23 T CB 0.999 69.796 68.868 -0.120 0.000 0.942 23 T HN 0.525 nan 8.240 nan 0.000 0.439 24 I N 3.817 124.284 120.570 -0.171 0.000 2.331 24 I HA 0.441 4.611 4.170 -0.001 0.000 0.292 24 I C 0.480 176.434 176.117 -0.271 0.000 0.998 24 I CA -0.624 60.540 61.300 -0.226 0.000 1.267 24 I CB 0.973 38.860 38.000 -0.188 0.000 1.386 24 I HN 0.327 nan 8.210 nan 0.000 0.476 25 R N 4.604 124.734 120.500 -0.618 0.000 2.711 25 R HA 0.639 4.978 4.340 -0.001 0.000 0.284 25 R C -1.371 174.514 176.300 -0.692 0.000 0.968 25 R CA -0.615 55.004 56.100 -0.802 0.000 0.924 25 R CB 2.351 31.799 30.300 -1.419 0.000 1.162 25 R HN 0.599 nan 8.270 nan 0.000 0.465 26 c N 1.967 120.362 118.600 -0.342 0.000 2.498 26 c HA 0.403 4.973 4.570 -0.001 0.000 0.316 26 c C -0.760 173.347 174.090 0.028 0.000 1.209 26 c CA -0.349 55.971 56.329 -0.015 0.000 1.518 26 c CB 1.555 44.220 42.510 0.258 0.000 2.147 26 c HN 0.879 nan 8.230 nan 0.000 0.483 27 Q N 3.585 123.559 119.800 0.291 0.000 2.333 27 Q HA 0.612 4.951 4.340 -0.001 0.000 0.268 27 Q C 0.094 176.261 176.000 0.278 0.000 1.007 27 Q CA -0.154 55.816 55.803 0.279 0.000 0.810 27 Q CB 1.691 30.657 28.738 0.380 0.000 1.264 27 Q HN 0.990 nan 8.270 nan 0.000 0.452 28 G N 1.539 110.449 108.800 0.183 0.000 3.414 28 G HA2 0.543 4.502 3.960 -0.001 0.000 0.189 28 G HA3 0.543 4.502 3.960 -0.001 0.000 0.189 28 G C -0.435 174.269 174.900 -0.328 0.000 1.329 28 G CA 0.270 45.141 45.100 -0.382 0.000 0.851 28 G HN 0.677 nan 8.290 nan 0.000 0.671 29 T N -2.368 111.886 114.554 -0.500 0.000 2.888 29 T HA 0.478 4.827 4.350 -0.001 0.000 0.288 29 T C 0.626 175.258 174.700 -0.113 0.000 1.063 29 T CA -0.621 61.356 62.100 -0.206 0.000 1.010 29 T CB 1.473 70.251 68.868 -0.150 0.000 1.214 29 T HN 0.054 nan 8.240 nan 0.000 0.533 30 L N 0.365 121.558 121.223 -0.048 0.000 2.362 30 L HA 0.167 4.507 4.340 -0.001 0.000 0.219 30 L C 2.079 178.939 176.870 -0.017 0.000 1.134 30 L CA 1.535 56.365 54.840 -0.018 0.000 0.807 30 L CB -1.321 40.733 42.059 -0.008 0.000 0.927 30 L HN 0.724 nan 8.230 nan 0.000 0.447 31 E N -0.625 119.556 120.200 -0.033 0.000 2.478 31 E HA 0.189 4.538 4.350 -0.001 0.000 0.194 31 E C 0.944 177.528 176.600 -0.026 0.000 1.045 31 E CA 0.345 56.732 56.400 -0.022 0.000 0.868 31 E CB -0.197 29.493 29.700 -0.016 0.000 0.885 31 E HN 0.330 nan 8.360 nan 0.000 0.505 32 A N 1.008 123.789 122.820 -0.066 0.000 2.520 32 A HA -0.001 4.319 4.320 -0.001 0.000 0.245 32 A C 0.688 178.276 177.584 0.006 0.000 1.072 32 A CA 0.191 52.179 52.037 -0.081 0.000 0.761 32 A CB 0.307 19.097 19.000 -0.350 0.000 1.004 32 A HN 0.191 nan 8.150 nan 0.000 0.499 33 Q N 0.346 120.162 119.800 0.026 0.000 2.402 33 Q HA 0.172 4.512 4.340 -0.001 0.000 0.231 33 Q C 0.293 176.357 176.000 0.106 0.000 0.888 33 Q CA 0.645 56.496 55.803 0.081 0.000 0.938 33 Q CB 0.699 29.509 28.738 0.120 0.000 1.086 33 Q HN 0.891 nan 8.270 nan 0.000 0.543 34 E N -0.575 119.671 120.200 0.076 0.000 2.372 34 E HA 0.337 4.687 4.350 -0.001 0.000 0.279 34 E C -1.821 174.849 176.600 0.116 0.000 0.946 34 E CA -0.556 55.937 56.400 0.155 0.000 0.769 34 E CB 1.385 31.146 29.700 0.102 0.000 1.230 34 E HN -0.057 nan 8.360 nan 0.000 0.442 35 Y N 1.451 121.969 120.300 0.363 0.000 2.409 35 Y HA 0.511 5.060 4.550 -0.001 0.000 0.343 35 Y C -0.096 176.126 175.900 0.537 0.000 0.973 35 Y CA -0.812 57.585 58.100 0.494 0.000 1.064 35 Y CB 2.045 40.787 38.460 0.471 0.000 1.207 35 Y HN 0.385 nan 8.280 nan 0.000 0.452 36 R N 3.768 124.644 120.500 0.626 0.000 2.575 36 R HA 0.629 4.968 4.340 -0.001 0.000 0.293 36 R C -2.117 174.328 176.300 0.241 0.000 0.983 36 R CA -0.562 55.779 56.100 0.402 0.000 0.887 36 R CB 1.162 31.654 30.300 0.320 0.000 1.184 36 R HN 0.807 nan 8.270 nan 0.000 0.445 37 L N 4.497 125.727 121.223 0.010 0.000 2.295 37 L HA 0.545 4.885 4.340 -0.001 0.000 0.285 37 L C -0.654 176.315 176.870 0.165 0.000 1.035 37 L CA -1.048 53.785 54.840 -0.013 0.000 0.806 37 L CB 1.942 43.853 42.059 -0.248 0.000 1.214 37 L HN 0.375 nan 8.230 nan 0.000 0.426 38 V N 3.316 123.336 119.914 0.177 0.000 2.604 38 V HA 0.398 4.518 4.120 -0.001 0.000 0.305 38 V C -0.303 175.799 176.094 0.013 0.000 1.043 38 V CA -0.834 61.548 62.300 0.136 0.000 0.888 38 V CB 2.173 34.079 31.823 0.138 0.000 0.995 38 V HN 0.628 nan 8.190 nan 0.000 0.429 39 K N 3.097 123.438 120.400 -0.099 0.000 2.244 39 K HA 0.445 4.764 4.320 -0.001 0.000 0.260 39 K C -0.109 176.302 176.600 -0.315 0.000 0.951 39 K CA -0.567 55.423 56.287 -0.494 0.000 0.826 39 K CB 1.319 33.295 32.500 -0.873 0.000 1.108 39 K HN 0.755 nan 8.250 nan 0.000 0.433 40 E N 1.723 121.721 120.200 -0.337 0.000 2.558 40 E HA -0.041 4.309 4.350 -0.001 0.000 0.255 40 E C 0.648 177.139 176.600 -0.182 0.000 0.968 40 E CA 1.291 57.567 56.400 -0.207 0.000 0.939 40 E CB 0.328 29.917 29.700 -0.185 0.000 0.921 40 E HN 0.971 nan 8.360 nan 0.000 0.477 41 G N 2.839 111.575 108.800 -0.107 0.000 2.195 41 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.246 41 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.246 41 G C 0.220 175.095 174.900 -0.042 0.000 0.984 41 G CA 0.063 45.119 45.100 -0.074 0.000 0.633 41 G HN 0.449 nan 8.290 nan 0.000 0.525 42 S N 1.586 117.267 115.700 -0.033 0.000 2.498 42 S HA 0.545 5.015 4.470 -0.001 0.000 0.324 42 S C -0.911 173.702 174.600 0.022 0.000 1.071 42 S CA -0.659 57.563 58.200 0.036 0.000 1.113 42 S CB 2.165 65.458 63.200 0.155 0.000 0.976 42 S HN 0.165 nan 8.310 nan 0.000 0.462 43 P HA -0.020 nan 4.420 nan 0.000 0.217 43 P C 0.014 177.307 177.300 -0.012 0.000 1.151 43 P CA 0.883 63.976 63.100 -0.011 0.000 0.828 43 P CB 0.271 31.962 31.700 -0.015 0.000 0.788 44 E N -0.008 120.196 120.200 0.007 0.000 2.248 44 E HA 0.313 4.662 4.350 -0.001 0.000 0.272 44 E C -2.340 174.280 176.600 0.034 0.000 1.008 44 E CA -2.541 53.858 56.400 -0.000 0.000 0.856 44 E CB -0.137 29.557 29.700 -0.009 0.000 1.120 44 E HN 0.017 nan 8.360 nan 0.000 0.397 45 P HA -0.157 nan 4.420 nan 0.000 0.262 45 P C 0.006 177.383 177.300 0.127 0.000 1.182 45 P CA 0.210 63.351 63.100 0.067 0.000 0.761 45 P CB 0.440 32.164 31.700 0.040 0.000 0.795 46 W N 3.263 124.561 121.300 -0.003 0.000 2.381 46 W HA -0.082 4.582 4.660 0.007 0.000 0.301 46 W C -0.206 176.332 176.519 0.032 0.000 1.205 46 W CA 1.569 58.929 57.345 0.026 0.000 1.285 46 W CB 0.327 29.834 29.460 0.079 0.000 1.133 46 W HN 0.340 nan 8.180 nan 0.000 0.521 47 D N -1.562 118.909 120.400 0.119 0.000 2.622 47 D HA 0.280 4.920 4.640 -0.001 0.000 0.255 47 D C -1.424 174.992 176.300 0.193 0.000 1.246 47 D CA -0.070 53.979 54.000 0.081 0.000 0.795 47 D CB 1.981 42.850 40.800 0.116 0.000 1.369 47 D HN -0.355 nan 8.370 nan 0.000 0.425 48 T N 1.038 115.785 114.554 0.323 0.000 2.933 48 T HA 0.573 4.922 4.350 -0.001 0.000 0.305 48 T C -1.061 173.883 174.700 0.407 0.000 1.092 48 T CA -0.625 61.705 62.100 0.383 0.000 1.008 48 T CB 2.035 71.045 68.868 0.236 0.000 1.102 48 T HN 0.297 nan 8.240 nan 0.000 0.469 49 Q N 1.392 121.441 119.800 0.416 0.000 2.315 49 Q HA 0.413 4.752 4.340 -0.001 0.000 0.273 49 Q C -1.382 174.763 176.000 0.241 0.000 1.053 49 Q CA -0.757 55.179 55.803 0.221 0.000 0.817 49 Q CB 1.464 30.201 28.738 -0.001 0.000 1.326 49 Q HN 0.522 nan 8.270 nan 0.000 0.423 50 N N 4.572 123.360 118.700 0.146 0.000 2.816 50 N HA 0.321 5.061 4.740 -0.001 0.000 0.236 50 N C -2.531 173.037 175.510 0.097 0.000 1.076 50 N CA -1.008 52.126 53.050 0.140 0.000 0.902 50 N CB 1.322 39.864 38.487 0.092 0.000 1.149 50 N HN 0.417 nan 8.380 nan 0.000 0.506 51 P HA 0.348 nan 4.420 nan 0.000 0.279 51 P C 0.357 177.678 177.300 0.035 0.000 1.252 51 P CA -0.473 62.646 63.100 0.032 0.000 0.811 51 P CB 1.733 33.418 31.700 -0.025 0.000 1.035 52 L N 0.087 121.311 121.223 0.002 0.000 2.770 52 L HA 0.248 4.587 4.340 -0.001 0.000 0.229 52 L C 1.593 178.464 176.870 0.002 0.000 1.173 52 L CA -0.542 54.301 54.840 0.005 0.000 0.871 52 L CB -0.139 41.916 42.059 -0.006 0.000 1.682 52 L HN 0.549 nan 8.230 nan 0.000 0.523 53 E N -0.550 119.651 120.200 0.000 0.000 3.289 53 E HA -0.249 4.100 4.350 -0.001 0.000 0.386 53 E C -2.159 174.440 176.600 -0.000 0.000 1.526 53 E CA 1.201 57.598 56.400 -0.004 0.000 1.519 53 E CB -2.261 27.432 29.700 -0.013 0.000 1.657 53 E HN 0.476 nan 8.360 nan 0.000 0.479 54 P HA 0.156 nan 4.420 nan 0.000 0.282 54 P C -0.095 177.208 177.300 0.006 0.000 1.274 54 P CA 0.276 63.376 63.100 -0.001 0.000 0.770 54 P CB 0.428 32.125 31.700 -0.006 0.000 0.867 55 K N 2.145 122.563 120.400 0.031 0.000 2.458 55 K HA 0.020 4.340 4.320 -0.001 0.000 0.194 55 K C 0.713 177.393 176.600 0.134 0.000 1.024 55 K CA 0.315 56.652 56.287 0.084 0.000 1.108 55 K CB -0.412 32.143 32.500 0.091 0.000 0.846 55 K HN 0.614 nan 8.250 nan 0.000 0.518 56 N N 0.385 119.119 118.700 0.058 0.000 2.398 56 N HA -0.025 4.714 4.740 -0.001 0.000 0.188 56 N C -0.157 175.372 175.510 0.032 0.000 1.122 56 N CA -0.027 53.061 53.050 0.062 0.000 0.866 56 N CB 0.280 38.776 38.487 0.014 0.000 0.970 56 N HN -0.084 nan 8.380 nan 0.000 0.462 57 K N -0.082 120.253 120.400 -0.109 0.000 2.469 57 K HA 0.670 4.990 4.320 -0.001 0.000 0.254 57 K C -1.640 174.599 176.600 -0.603 0.000 0.939 57 K CA -0.902 55.211 56.287 -0.289 0.000 0.812 57 K CB 2.419 34.837 32.500 -0.137 0.000 1.301 57 K HN 0.128 nan 8.250 nan 0.000 0.433 58 A N 1.984 124.344 122.820 -0.767 0.000 2.413 58 A HA 0.722 5.042 4.320 -0.001 0.000 0.307 58 A C -1.335 175.877 177.584 -0.621 0.000 1.087 58 A CA -0.704 50.864 52.037 -0.782 0.000 0.750 58 A CB 1.547 19.975 19.000 -0.953 0.000 1.296 58 A HN 0.725 nan 8.150 nan 0.000 0.423 59 R N 1.313 121.396 120.500 -0.695 0.000 2.476 59 R HA 0.591 4.931 4.340 -0.001 0.000 0.305 59 R C -2.196 173.736 176.300 -0.614 0.000 0.965 59 R CA -0.341 55.452 56.100 -0.512 0.000 0.867 59 R CB 0.784 30.891 30.300 -0.322 0.000 1.176 59 R HN 0.577 nan 8.270 nan 0.000 0.447 60 F N 2.456 122.318 119.950 -0.146 0.000 2.366 60 F HA 0.345 4.870 4.527 -0.004 0.000 0.366 60 F C -0.018 175.727 175.800 -0.092 0.000 1.096 60 F CA -0.559 57.393 58.000 -0.079 0.000 1.060 60 F CB 2.145 41.117 39.000 -0.047 0.000 1.282 60 F HN 0.323 nan 8.300 nan 0.000 0.450 61 S N 4.315 120.052 115.700 0.061 0.000 2.525 61 S HA 0.593 5.062 4.470 -0.001 0.000 0.278 61 S C -0.155 174.454 174.600 0.014 0.000 1.234 61 S CA -0.528 57.672 58.200 -0.002 0.000 1.058 61 S CB 1.030 64.212 63.200 -0.030 0.000 0.983 61 S HN 0.417 nan 8.310 nan 0.000 0.495 62 I N 4.503 125.041 120.570 -0.054 0.000 2.428 62 I HA 0.249 4.419 4.170 -0.001 0.000 0.279 62 I C -1.918 174.125 176.117 -0.124 0.000 1.040 62 I CA -2.194 59.028 61.300 -0.130 0.000 1.171 62 I CB 1.733 39.561 38.000 -0.286 0.000 1.312 62 I HN 0.415 nan 8.210 nan 0.000 0.470 63 P HA -0.089 nan 4.420 nan 0.000 0.218 63 P C 0.532 177.794 177.300 -0.063 0.000 1.148 63 P CA 1.009 64.078 63.100 -0.051 0.000 0.822 63 P CB 0.378 32.068 31.700 -0.017 0.000 0.784 67 E N 0.809 120.989 120.200 -0.032 0.000 2.130 67 E HA -0.285 4.064 4.350 -0.001 0.000 0.196 67 E C 1.700 178.212 176.600 -0.146 0.000 0.998 67 E CA 1.844 58.037 56.400 -0.344 0.000 0.806 67 E CB -0.610 28.734 29.700 -0.593 0.000 0.738 67 E HN 0.831 nan 8.360 nan 0.000 0.459 68 H N -0.088 118.945 119.070 -0.061 0.000 2.551 68 H HA 0.069 4.627 4.556 0.002 0.000 0.266 68 H C 1.178 176.466 175.328 -0.068 0.000 0.977 68 H CA 0.708 56.715 56.048 -0.068 0.000 1.163 68 H CB -0.145 29.594 29.762 -0.037 0.000 1.381 68 H HN 0.294 nan 8.280 nan 0.000 0.581 69 H N 1.000 119.977 119.070 -0.154 0.000 2.535 69 H HA 0.293 4.848 4.556 -0.003 0.000 0.273 69 H C 0.909 176.199 175.328 -0.064 0.000 0.983 69 H CA 0.554 56.586 56.048 -0.028 0.000 1.238 69 H CB 0.289 30.026 29.762 -0.042 0.000 1.412 69 H HN 0.403 nan 8.280 nan 0.000 0.562 70 A N 1.164 123.968 122.820 -0.027 0.000 2.440 70 A HA 0.493 4.812 4.320 -0.001 0.000 0.251 70 A C 1.000 178.474 177.584 -0.184 0.000 1.089 70 A CA 0.746 52.724 52.037 -0.099 0.000 0.779 70 A CB 0.190 19.096 19.000 -0.155 0.000 1.022 70 A HN 0.531 nan 8.150 nan 0.000 0.492 71 G N 1.519 110.207 108.800 -0.187 0.000 2.398 71 G HA2 0.402 4.362 3.960 -0.001 0.000 0.251 71 G HA3 0.402 4.362 3.960 -0.001 0.000 0.251 71 G C -1.165 173.563 174.900 -0.287 0.000 1.277 71 G CA -0.934 43.981 45.100 -0.308 0.000 0.927 71 G HN 0.797 nan 8.290 nan 0.000 0.477 72 R N -0.463 119.781 120.500 -0.426 0.000 2.532 72 R HA 0.620 4.960 4.340 -0.001 0.000 0.297 72 R C -1.635 174.420 176.300 -0.408 0.000 0.984 72 R CA -0.523 55.420 56.100 -0.261 0.000 0.884 72 R CB 1.924 32.128 30.300 -0.160 0.000 1.182 72 R HN 0.505 nan 8.270 nan 0.000 0.442 73 Y N 0.892 121.088 120.300 -0.173 0.000 2.524 73 Y HA 0.559 5.106 4.550 -0.004 0.000 0.344 73 Y C 0.253 176.083 175.900 -0.117 0.000 1.012 73 Y CA -1.013 56.980 58.100 -0.178 0.000 1.068 73 Y CB 2.202 40.527 38.460 -0.225 0.000 1.249 73 Y HN 0.236 nan 8.280 nan 0.000 0.468 74 R N 0.694 121.231 120.500 0.062 0.000 2.750 74 R HA 0.673 5.013 4.340 -0.001 0.000 0.281 74 R C -1.628 174.676 176.300 0.007 0.000 0.972 74 R CA -0.703 55.383 56.100 -0.022 0.000 0.912 74 R CB 2.077 32.302 30.300 -0.124 0.000 1.187 74 R HN 0.777 nan 8.270 nan 0.000 0.464 75 c N 2.787 121.365 118.600 -0.037 0.000 2.411 75 c HA 0.681 5.250 4.570 -0.001 0.000 0.330 75 c C -1.240 172.845 174.090 -0.009 0.000 1.224 75 c CA -0.540 55.847 56.329 0.098 0.000 1.770 75 c CB 0.047 42.679 42.510 0.203 0.000 2.297 75 c HN 0.778 nan 8.230 nan 0.000 0.507 76 Y N 3.526 123.958 120.300 0.220 0.000 2.499 76 Y HA 0.587 5.136 4.550 -0.002 0.000 0.347 76 Y C -0.261 175.876 175.900 0.396 0.000 0.987 76 Y CA -0.637 57.601 58.100 0.230 0.000 1.044 76 Y CB 1.358 39.892 38.460 0.124 0.000 1.245 76 Y HN 0.753 nan 8.280 nan 0.000 0.461 77 Y N -0.187 120.344 120.300 0.384 0.000 2.509 77 Y HA 0.677 5.226 4.550 -0.001 0.000 0.341 77 Y C -1.658 174.318 175.900 0.126 0.000 1.038 77 Y CA -2.085 56.038 58.100 0.038 0.000 1.089 77 Y CB 1.041 39.197 38.460 -0.506 0.000 1.241 77 Y HN 0.600 nan 8.280 nan 0.000 0.468 78 Y N 2.832 123.025 120.300 -0.178 0.000 2.360 78 Y HA 0.660 5.210 4.550 -0.000 0.000 0.337 78 Y C -0.184 175.586 175.900 -0.217 0.000 1.039 78 Y CA -0.133 57.639 58.100 -0.547 0.000 1.109 78 Y CB 1.452 39.228 38.460 -1.140 0.000 1.201 78 Y HN 0.993 nan 8.280 nan 0.000 0.458 79 S N 4.001 119.164 115.700 -0.895 0.000 2.705 79 S HA 0.509 4.979 4.470 -0.001 0.000 0.280 79 S C -2.647 171.519 174.600 -0.723 0.000 1.174 79 S CA -1.417 56.483 58.200 -0.500 0.000 0.823 79 S CB 1.766 64.887 63.200 -0.132 0.000 1.162 79 S HN 0.365 nan 8.310 nan 0.000 0.487 80 P HA 0.067 nan 4.420 nan 0.000 0.221 80 P C 1.105 178.255 177.300 -0.250 0.000 1.145 80 P CA 1.688 64.646 63.100 -0.237 0.000 0.795 80 P CB -0.193 31.443 31.700 -0.106 0.000 0.775 81 A N -1.431 121.233 122.820 -0.261 0.000 2.235 81 A HA 0.447 4.766 4.320 -0.001 0.000 0.208 81 A C 1.291 178.726 177.584 -0.248 0.000 1.172 81 A CA 1.003 52.926 52.037 -0.189 0.000 0.786 81 A CB -1.002 17.930 19.000 -0.114 0.000 0.804 81 A HN 0.330 nan 8.150 nan 0.000 0.479 82 G N -1.904 106.587 108.800 -0.515 0.000 2.482 82 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.214 82 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.214 82 G C -0.529 174.040 174.900 -0.552 0.000 1.271 82 G CA -0.442 44.355 45.100 -0.506 0.000 0.944 82 G HN 0.525 nan 8.290 nan 0.000 0.568 83 W N 2.238 123.489 121.300 -0.081 0.000 2.266 83 W HA 0.513 5.172 4.660 -0.002 0.000 0.317 83 W C 1.463 177.888 176.519 -0.156 0.000 1.310 83 W CA 0.304 57.618 57.345 -0.051 0.000 1.207 83 W CB 1.095 30.573 29.460 0.030 0.000 1.199 83 W HN 0.874 nan 8.180 nan 0.000 0.544 84 S N 2.295 117.957 115.700 -0.063 0.000 2.580 84 S HA 0.050 4.519 4.470 -0.001 0.000 0.266 84 S C 0.282 174.902 174.600 0.034 0.000 1.354 84 S CA -0.799 57.226 58.200 -0.293 0.000 1.008 84 S CB 0.684 63.304 63.200 -0.965 0.000 0.898 84 S HN 0.465 nan 8.310 nan 0.000 0.555 85 E N 2.336 122.523 120.200 -0.021 0.000 2.415 85 E HA 0.200 4.550 4.350 -0.001 0.000 0.262 85 E C -2.034 174.492 176.600 -0.124 0.000 1.038 85 E CA -1.587 54.815 56.400 0.003 0.000 0.921 85 E CB -0.142 29.555 29.700 -0.005 0.000 0.950 85 E HN 0.540 nan 8.360 nan 0.000 0.438 86 P HA -0.030 nan 4.420 nan 0.000 0.272 86 P C -0.135 176.983 177.300 -0.303 0.000 1.223 86 P CA -0.193 62.480 63.100 -0.711 0.000 0.784 86 P CB 0.542 31.825 31.700 -0.695 0.000 0.923 87 S N 1.059 116.610 115.700 -0.249 0.000 2.584 87 S HA 0.070 4.540 4.470 -0.001 0.000 0.270 87 S C 0.132 174.691 174.600 -0.067 0.000 1.346 87 S CA -0.553 57.606 58.200 -0.068 0.000 1.018 87 S CB -0.252 62.959 63.200 0.017 0.000 0.899 87 S HN 0.354 nan 8.310 nan 0.000 0.542 88 D N 3.057 123.449 120.400 -0.013 0.000 2.548 88 D HA 0.143 4.783 4.640 -0.001 0.000 0.231 88 D C -2.037 174.260 176.300 -0.004 0.000 1.142 88 D CA -0.554 53.441 54.000 -0.007 0.000 0.866 88 D CB -0.085 40.723 40.800 0.013 0.000 1.190 88 D HN 0.441 nan 8.370 nan 0.000 0.469 89 P HA 0.076 nan 4.420 nan 0.000 0.271 89 P C -0.351 176.961 177.300 0.021 0.000 1.216 89 P CA -0.519 62.579 63.100 -0.003 0.000 0.771 89 P CB 0.614 32.302 31.700 -0.020 0.000 0.864 90 L N 2.289 123.540 121.223 0.046 0.000 2.282 90 L HA 0.411 4.751 4.340 -0.001 0.000 0.288 90 L C 0.025 176.930 176.870 0.058 0.000 1.033 90 L CA -0.377 54.495 54.840 0.053 0.000 0.807 90 L CB 0.941 43.029 42.059 0.049 0.000 1.209 90 L HN 0.322 nan 8.230 nan 0.000 0.423 91 E N 4.525 124.735 120.200 0.018 0.000 2.081 91 E HA 0.352 4.701 4.350 -0.001 0.000 0.276 91 E C -1.543 175.029 176.600 -0.047 0.000 0.950 91 E CA -0.708 55.684 56.400 -0.012 0.000 0.776 91 E CB 1.074 30.761 29.700 -0.022 0.000 1.094 91 E HN 0.649 nan 8.360 nan 0.000 0.402 92 L N 5.967 127.174 121.223 -0.026 0.000 2.265 92 L HA 0.390 4.729 4.340 -0.001 0.000 0.289 92 L C -1.375 175.388 176.870 -0.179 0.000 1.033 92 L CA -0.612 54.181 54.840 -0.079 0.000 0.814 92 L CB 1.458 43.516 42.059 -0.002 0.000 1.203 92 L HN 0.340 nan 8.230 nan 0.000 0.423 93 V N 5.767 125.484 119.914 -0.329 0.000 2.483 93 V HA 0.499 4.619 4.120 -0.001 0.000 0.295 93 V C -0.330 175.508 176.094 -0.427 0.000 1.035 93 V CA -0.696 61.270 62.300 -0.557 0.000 0.896 93 V CB 1.957 33.092 31.823 -1.147 0.000 0.986 93 V HN 0.540 nan 8.190 nan 0.000 0.447 94 V N 5.234 124.961 119.914 -0.312 0.000 2.483 94 V HA 0.762 4.882 4.120 -0.001 0.000 0.295 94 V C 0.310 176.389 176.094 -0.024 0.000 1.035 94 V CA 0.089 62.324 62.300 -0.109 0.000 0.896 94 V CB 2.300 34.158 31.823 0.057 0.000 0.986 94 V HN 1.115 nan 8.190 nan 0.000 0.447 95 T N 2.061 116.655 114.554 0.065 0.000 2.950 95 T HA 0.747 5.097 4.350 -0.001 0.000 0.288 95 T C 0.616 175.432 174.700 0.192 0.000 1.035 95 T CA 0.022 62.253 62.100 0.218 0.000 1.028 95 T CB 1.571 70.610 68.868 0.285 0.000 1.109 95 T HN 2.128 nan 8.240 nan 0.000 0.514 96 G N 0.017 108.940 108.800 0.205 0.000 2.138 96 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.193 96 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.193 96 G C 0.081 174.857 174.900 -0.207 0.000 0.998 96 G CA -0.057 45.040 45.100 -0.005 0.000 0.668 96 G HN 0.633 nan 8.290 nan 0.000 0.516 97 F N -0.031 119.901 119.950 -0.030 0.000 2.678 97 F HA 0.500 5.024 4.527 -0.006 0.000 0.305 97 F C 0.711 176.223 175.800 -0.481 0.000 1.090 97 F CA -0.230 57.608 58.000 -0.270 0.000 1.272 97 F CB 0.382 39.143 39.000 -0.398 0.000 1.060 97 F HN 0.241 nan 8.300 nan 0.000 0.576 98 Y N -1.425 119.075 120.300 0.334 0.000 2.615 98 Y HA 0.262 4.813 4.550 0.002 0.000 0.341 98 Y C 0.112 176.175 175.900 0.272 0.000 1.089 98 Y CA -1.932 56.357 58.100 0.315 0.000 1.049 98 Y CB 0.649 39.402 38.460 0.488 0.000 1.296 98 Y HN -0.277 nan 8.280 nan 0.000 0.470 99 N N 2.631 121.575 118.700 0.406 0.000 2.356 99 N HA -0.022 4.718 4.740 -0.001 0.000 0.252 99 N C -0.570 175.145 175.510 0.342 0.000 1.241 99 N CA 0.037 53.262 53.050 0.291 0.000 0.861 99 N CB 0.674 39.296 38.487 0.224 0.000 1.075 99 N HN 0.512 nan 8.380 nan 0.000 0.461 100 K N 2.393 122.921 120.400 0.213 0.000 2.448 100 K HA 0.184 4.504 4.320 -0.001 0.000 0.278 100 K C -2.443 174.260 176.600 0.171 0.000 1.009 100 K CA -1.066 55.311 56.287 0.149 0.000 0.995 100 K CB 0.251 32.785 32.500 0.057 0.000 0.917 100 K HN 0.247 nan 8.250 nan 0.000 0.481 101 P HA 0.069 nan 4.420 nan 0.000 0.279 101 P C -0.706 176.624 177.300 0.050 0.000 1.282 101 P CA -0.485 62.713 63.100 0.164 0.000 0.788 101 P CB 0.545 32.345 31.700 0.167 0.000 1.139 102 T N -1.772 112.797 114.554 0.025 0.000 2.859 102 T HA 0.614 4.963 4.350 -0.001 0.000 0.281 102 T C -0.508 174.153 174.700 -0.065 0.000 1.005 102 T CA -0.753 61.337 62.100 -0.016 0.000 1.025 102 T CB 0.896 69.762 68.868 -0.004 0.000 0.977 102 T HN 0.321 nan 8.240 nan 0.000 0.458 103 L N 2.548 123.729 121.223 -0.071 0.000 2.376 103 L HA 0.774 5.114 4.340 -0.001 0.000 0.275 103 L C -0.515 176.310 176.870 -0.075 0.000 0.987 103 L CA 0.012 54.796 54.840 -0.093 0.000 0.828 103 L CB 1.722 43.715 42.059 -0.110 0.000 1.249 103 L HN 1.141 nan 8.230 nan 0.000 0.409 104 S N 3.326 118.979 115.700 -0.078 0.000 2.625 104 S HA 0.984 5.453 4.470 -0.001 0.000 0.271 104 S C -0.470 174.085 174.600 -0.076 0.000 1.161 104 S CA -0.382 57.778 58.200 -0.067 0.000 0.820 104 S CB 1.031 64.199 63.200 -0.053 0.000 1.137 104 S HN 1.037 nan 8.310 nan 0.000 0.470 118 T N 6.342 120.814 114.554 -0.137 0.000 2.780 118 T HA 0.606 4.956 4.350 -0.001 0.000 0.294 118 T C -0.165 174.456 174.700 -0.131 0.000 0.949 118 T CA -0.052 61.965 62.100 -0.137 0.000 1.074 118 T CB 0.387 69.189 68.868 -0.109 0.000 0.910 118 T HN 0.369 nan 8.240 nan 0.000 0.501 119 L N 3.456 124.602 121.223 -0.129 0.000 2.322 119 L HA 0.497 4.837 4.340 -0.001 0.000 0.279 119 L C 0.312 177.160 176.870 -0.038 0.000 1.036 119 L CA -0.710 54.070 54.840 -0.099 0.000 0.807 119 L CB 1.632 43.605 42.059 -0.143 0.000 1.226 119 L HN 0.520 nan 8.230 nan 0.000 0.433 120 Q N 2.245 122.006 119.800 -0.065 0.000 2.341 120 Q HA 0.290 4.629 4.340 -0.001 0.000 0.268 120 Q C -1.416 174.514 176.000 -0.117 0.000 1.013 120 Q CA -0.468 55.284 55.803 -0.085 0.000 0.798 120 Q CB 2.010 30.689 28.738 -0.099 0.000 1.253 120 Q HN 0.700 nan 8.270 nan 0.000 0.457 121 c N 3.615 122.117 118.600 -0.163 0.000 2.295 121 c HA 0.963 5.533 4.570 -0.001 0.000 0.331 121 c C 0.237 173.930 174.090 -0.663 0.000 1.280 121 c CA 0.094 56.213 56.329 -0.350 0.000 1.746 121 c CB -0.399 41.935 42.510 -0.294 0.000 2.328 121 c HN 0.937 nan 8.230 nan 0.000 0.521 122 G N 3.156 111.698 108.800 -0.429 0.000 2.692 122 G HA2 0.717 4.676 3.960 -0.001 0.000 0.291 122 G HA3 0.717 4.676 3.960 -0.001 0.000 0.291 122 G C -1.535 173.416 174.900 0.084 0.000 1.423 122 G CA -0.174 44.778 45.100 -0.246 0.000 0.843 122 G HN 0.950 nan 8.290 nan 0.000 0.486 123 S N -1.578 114.313 115.700 0.318 0.000 2.565 123 S HA 0.424 4.893 4.470 -0.001 0.000 0.269 123 S C 0.858 175.679 174.600 0.368 0.000 1.153 123 S CA -0.633 57.798 58.200 0.385 0.000 0.835 123 S CB 1.474 65.050 63.200 0.627 0.000 1.122 123 S HN 0.659 nan 8.310 nan 0.000 0.462 124 R N 0.792 121.441 120.500 0.249 0.000 2.075 124 R HA 0.134 4.474 4.340 -0.001 0.000 0.226 124 R C 0.587 177.023 176.300 0.228 0.000 1.114 124 R CA 0.356 56.590 56.100 0.223 0.000 0.972 124 R CB -0.496 29.879 30.300 0.125 0.000 0.869 124 R HN 0.469 nan 8.270 nan 0.000 0.437 125 L N 2.595 123.855 121.223 0.061 0.000 2.490 125 L HA 0.023 4.363 4.340 -0.001 0.000 0.274 125 L C 0.597 177.068 176.870 -0.665 0.000 1.201 125 L CA 0.204 54.903 54.840 -0.236 0.000 0.869 125 L CB 0.391 42.290 42.059 -0.267 0.000 1.123 125 L HN 0.005 nan 8.230 nan 0.000 0.484 126 R N 4.014 123.979 120.500 -0.892 0.000 2.537 126 R HA 0.310 4.650 4.340 -0.001 0.000 0.280 126 R C -1.431 173.954 176.300 -1.526 0.000 1.058 126 R CA 0.271 55.455 56.100 -1.526 0.000 1.057 126 R CB 0.257 29.953 30.300 -1.007 0.000 0.973 126 R HN 0.579 nan 8.270 nan 0.000 0.438 127 F N 1.254 120.614 119.950 -0.983 0.000 2.619 127 F HA 0.196 4.722 4.527 -0.002 0.000 0.308 127 F C 0.384 175.870 175.800 -0.524 0.000 1.097 127 F CA -0.906 56.672 58.000 -0.704 0.000 0.953 127 F CB 2.309 40.775 39.000 -0.891 0.000 1.287 127 F HN 0.508 nan 8.300 nan 0.000 0.446 128 D N 0.557 120.854 120.400 -0.171 0.000 2.355 128 D HA 0.108 4.748 4.640 -0.001 0.000 0.206 128 D C 0.369 176.609 176.300 -0.100 0.000 1.010 128 D CA 0.756 54.704 54.000 -0.088 0.000 0.875 128 D CB 0.631 41.408 40.800 -0.039 0.000 0.966 128 D HN 0.353 nan 8.370 nan 0.000 0.512 129 R N -0.533 119.824 120.500 -0.238 0.000 2.698 129 R HA 0.426 4.765 4.340 -0.001 0.000 0.275 129 R C -1.620 174.392 176.300 -0.480 0.000 1.001 129 R CA -0.562 55.413 56.100 -0.207 0.000 0.896 129 R CB 1.769 32.002 30.300 -0.113 0.000 1.218 129 R HN -0.245 nan 8.270 nan 0.000 0.462 130 F N 3.102 123.061 119.950 0.016 0.000 2.495 130 F HA 0.538 5.065 4.527 0.000 0.000 0.327 130 F C -0.349 175.488 175.800 0.061 0.000 1.103 130 F CA -0.743 57.262 58.000 0.009 0.000 0.949 130 F CB 1.588 40.690 39.000 0.170 0.000 1.142 130 F HN 0.213 nan 8.300 nan 0.000 0.457 131 I N 4.312 124.872 120.570 -0.015 0.000 2.418 131 I HA 0.359 4.528 4.170 -0.001 0.000 0.287 131 I C -1.035 174.947 176.117 -0.225 0.000 1.008 131 I CA -0.587 60.591 61.300 -0.203 0.000 1.104 131 I CB 1.567 39.138 38.000 -0.715 0.000 1.264 131 I HN 0.322 nan 8.210 nan 0.000 0.438 132 L N 6.914 127.894 121.223 -0.406 0.000 2.289 132 L HA 0.769 5.109 4.340 -0.001 0.000 0.285 132 L C 0.124 176.952 176.870 -0.069 0.000 1.049 132 L CA 0.339 54.902 54.840 -0.462 0.000 0.804 132 L CB 1.241 42.634 42.059 -1.110 0.000 1.195 132 L HN 0.819 nan 8.230 nan 0.000 0.428 133 T N 0.852 115.433 114.554 0.046 0.000 2.876 133 T HA 0.605 4.954 4.350 -0.001 0.000 0.289 133 T C -0.548 174.262 174.700 0.183 0.000 1.014 133 T CA -0.805 61.408 62.100 0.189 0.000 0.986 133 T CB 1.601 70.659 68.868 0.317 0.000 1.021 133 T HN 0.558 nan 8.240 nan 0.000 0.458 134 E N 1.937 122.273 120.200 0.227 0.000 2.200 134 E HA 0.316 4.665 4.350 -0.001 0.000 0.283 134 E C -0.064 176.636 176.600 0.166 0.000 1.015 134 E CA -0.421 56.114 56.400 0.225 0.000 0.819 134 E CB 0.696 30.567 29.700 0.284 0.000 1.081 134 E HN 0.620 nan 8.360 nan 0.000 0.397 140 L N 0.901 122.201 121.223 0.129 0.000 2.630 140 L HA 0.836 5.176 4.340 -0.001 0.000 0.258 140 L C -1.173 175.801 176.870 0.172 0.000 1.072 140 L CA -0.495 54.419 54.840 0.123 0.000 0.885 140 L CB 2.579 44.734 42.059 0.160 0.000 1.502 140 L HN 0.919 nan 8.230 nan 0.000 0.406 141 S N -1.152 114.613 115.700 0.108 0.000 2.607 141 S HA 0.779 5.249 4.470 -0.001 0.000 0.273 141 S C -2.439 172.199 174.600 0.064 0.000 1.148 141 S CA -0.635 57.668 58.200 0.172 0.000 0.833 141 S CB 1.615 64.921 63.200 0.176 0.000 1.130 141 S HN 0.435 nan 8.310 nan 0.000 0.470 142 W N 0.607 121.910 121.300 0.005 0.000 2.900 142 W HA 0.583 5.242 4.660 -0.001 0.000 0.336 142 W C -0.600 175.991 176.519 0.119 0.000 1.064 142 W CA -0.328 57.059 57.345 0.070 0.000 1.237 142 W CB 2.210 31.716 29.460 0.076 0.000 1.391 142 W HN 0.681 nan 8.180 nan 0.000 0.468 143 T N 4.546 119.321 114.554 0.368 0.000 2.797 143 T HA 0.777 5.127 4.350 -0.001 0.000 0.279 143 T C -0.722 174.188 174.700 0.350 0.000 0.991 143 T CA -0.449 61.832 62.100 0.301 0.000 0.979 143 T CB 0.629 69.588 68.868 0.150 0.000 0.943 143 T HN 0.196 nan 8.240 nan 0.000 0.444 144 L N 2.337 123.763 121.223 0.338 0.000 2.409 144 L HA 0.458 4.798 4.340 -0.001 0.000 0.262 144 L C -0.629 176.314 176.870 0.121 0.000 0.992 144 L CA -1.257 53.673 54.840 0.151 0.000 0.817 144 L CB 2.333 44.329 42.059 -0.106 0.000 1.350 144 L HN 0.498 nan 8.230 nan 0.000 0.411 145 D N 1.148 121.591 120.400 0.072 0.000 2.443 145 D HA 0.144 4.784 4.640 -0.001 0.000 0.239 145 D C 0.228 176.595 176.300 0.113 0.000 1.136 145 D CA 0.250 54.292 54.000 0.069 0.000 0.879 145 D CB 1.116 41.946 40.800 0.051 0.000 1.195 145 D HN 0.516 nan 8.370 nan 0.000 0.443 146 S N 1.825 117.615 115.700 0.149 0.000 2.624 146 S HA 0.450 4.919 4.470 -0.001 0.000 0.263 146 S C -0.099 174.632 174.600 0.218 0.000 1.287 146 S CA -0.636 57.743 58.200 0.297 0.000 0.990 146 S CB 1.268 64.666 63.200 0.329 0.000 0.950 146 S HN 0.425 nan 8.310 nan 0.000 0.561 147 Q N 0.101 120.040 119.800 0.232 0.000 2.331 147 Q HA 0.546 4.885 4.340 -0.001 0.000 0.272 147 Q C -1.269 174.776 176.000 0.075 0.000 1.062 147 Q CA -0.637 55.239 55.803 0.121 0.000 0.806 147 Q CB 2.121 30.884 28.738 0.042 0.000 1.312 147 Q HN 0.787 nan 8.270 nan 0.000 0.431 148 L N -0.587 120.606 121.223 -0.050 0.000 2.289 148 L HA 0.732 5.072 4.340 -0.001 0.000 0.285 148 L C 0.138 176.887 176.870 -0.201 0.000 1.049 148 L CA -0.811 53.837 54.840 -0.319 0.000 0.804 148 L CB 1.007 42.670 42.059 -0.660 0.000 1.195 148 L HN 0.534 nan 8.230 nan 0.000 0.428 149 T N -0.611 113.823 114.554 -0.199 0.000 2.904 149 T HA 0.363 4.713 4.350 -0.001 0.000 0.290 149 T C -1.418 173.202 174.700 -0.134 0.000 1.018 149 T CA -1.576 60.447 62.100 -0.128 0.000 1.075 149 T CB 0.939 69.746 68.868 -0.102 0.000 0.986 149 T HN 0.604 nan 8.240 nan 0.000 0.523 150 P HA -0.145 nan 4.420 nan 0.000 0.218 150 P C 1.380 178.633 177.300 -0.079 0.000 1.146 150 P CA 1.210 64.263 63.100 -0.078 0.000 0.820 150 P CB -0.194 31.473 31.700 -0.054 0.000 0.778 151 S N -2.084 113.568 115.700 -0.080 0.000 2.593 151 S HA 0.327 4.797 4.470 -0.001 0.000 0.217 151 S C 1.415 175.963 174.600 -0.086 0.000 0.966 151 S CA 0.316 58.475 58.200 -0.068 0.000 0.914 151 S CB -1.032 62.137 63.200 -0.051 0.000 0.776 151 S HN 0.322 nan 8.310 nan 0.000 0.523 152 G N 1.036 109.749 108.800 -0.145 0.000 2.165 152 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.226 152 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.226 152 G C -0.409 174.352 174.900 -0.232 0.000 1.035 152 G CA -0.399 44.575 45.100 -0.210 0.000 0.744 152 G HN 0.505 nan 8.290 nan 0.000 0.501 153 Q N -0.607 119.059 119.800 -0.224 0.000 2.293 153 Q HA 0.612 4.952 4.340 -0.001 0.000 0.261 153 Q C -0.295 175.579 176.000 -0.209 0.000 0.960 153 Q CA -0.524 55.208 55.803 -0.118 0.000 0.882 153 Q CB 1.340 30.057 28.738 -0.035 0.000 1.275 153 Q HN 0.267 nan 8.270 nan 0.000 0.445 154 F N 2.333 122.372 119.950 0.149 0.000 2.404 154 F HA 0.270 4.797 4.527 0.001 0.000 0.345 154 F C 0.746 176.731 175.800 0.308 0.000 1.110 154 F CA -0.216 57.946 58.000 0.270 0.000 1.130 154 F CB 1.006 40.211 39.000 0.341 0.000 1.129 154 F HN 0.368 nan 8.300 nan 0.000 0.500 155 Q N 2.221 122.244 119.800 0.372 0.000 2.534 155 Q HA 0.910 5.249 4.340 -0.001 0.000 0.290 155 Q C -2.080 173.932 176.000 0.021 0.000 0.991 155 Q CA -1.433 54.361 55.803 -0.015 0.000 0.783 155 Q CB 2.384 31.071 28.738 -0.086 0.000 1.470 155 Q HN 0.690 nan 8.270 nan 0.000 0.406 156 A N 1.531 124.216 122.820 -0.224 0.000 2.498 156 A HA 0.757 5.077 4.320 -0.001 0.000 0.298 156 A C -1.508 175.848 177.584 -0.379 0.000 1.075 156 A CA -0.860 51.030 52.037 -0.245 0.000 0.714 156 A CB 1.609 20.485 19.000 -0.207 0.000 1.299 156 A HN 0.624 nan 8.150 nan 0.000 0.407 157 L N 1.600 122.544 121.223 -0.466 0.000 2.316 157 L HA 0.503 4.843 4.340 -0.001 0.000 0.280 157 L C -1.533 175.047 176.870 -0.483 0.000 1.006 157 L CA -0.104 54.526 54.840 -0.350 0.000 0.836 157 L CB 1.015 42.947 42.059 -0.212 0.000 1.221 157 L HN 0.643 nan 8.230 nan 0.000 0.418 158 F N 3.941 123.770 119.950 -0.201 0.000 2.361 158 F HA 0.437 4.963 4.527 -0.001 0.000 0.364 158 F C -2.013 173.564 175.800 -0.371 0.000 1.117 158 F CA -2.419 55.403 58.000 -0.296 0.000 1.071 158 F CB 1.061 39.845 39.000 -0.360 0.000 1.188 158 F HN 0.248 nan 8.300 nan 0.000 0.464 159 P HA 0.088 nan 4.420 nan 0.000 0.271 159 P C 0.387 177.398 177.300 -0.482 0.000 1.216 159 P CA 0.048 62.982 63.100 -0.277 0.000 0.776 159 P CB 1.566 33.153 31.700 -0.190 0.000 0.881 160 V N 1.538 121.175 119.914 -0.462 0.000 2.627 160 V HA 0.315 4.434 4.120 -0.001 0.000 0.239 160 V C 1.384 177.250 176.094 -0.381 0.000 1.077 160 V CA 2.094 63.980 62.300 -0.690 0.000 1.103 160 V CB -0.520 30.744 31.823 -0.932 0.000 0.802 160 V HN 0.947 nan 8.190 nan 0.000 0.482 161 G N 0.432 109.141 108.800 -0.151 0.000 1.920 161 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.210 161 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.210 161 G C -2.329 172.659 174.900 0.146 0.000 1.302 161 G CA -0.074 45.063 45.100 0.061 0.000 1.333 161 G HN 0.411 nan 8.290 nan 0.000 0.452 162 P HA 0.689 nan 4.420 nan 0.000 0.298 162 P C -0.804 176.761 177.300 0.441 0.000 1.365 162 P CA -0.448 62.828 63.100 0.293 0.000 0.835 162 P CB 1.652 33.511 31.700 0.266 0.000 0.948 163 V N 3.275 123.373 119.914 0.306 0.000 2.383 163 V HA 0.603 4.723 4.120 -0.001 0.000 0.275 163 V C 0.588 176.808 176.094 0.210 0.000 1.036 163 V CA 0.042 62.543 62.300 0.335 0.000 0.889 163 V CB 1.038 32.969 31.823 0.180 0.000 0.985 163 V HN 0.796 nan 8.190 nan 0.000 0.459 164 T N 5.472 120.139 114.554 0.188 0.000 2.932 164 T HA 0.449 4.798 4.350 -0.001 0.000 0.318 164 T C -2.321 172.380 174.700 0.001 0.000 1.265 164 T CA -1.348 60.792 62.100 0.067 0.000 1.036 164 T CB 2.509 71.397 68.868 0.033 0.000 1.209 164 T HN 0.374 nan 8.240 nan 0.000 0.484 165 P HA 0.014 nan 4.420 nan 0.000 0.223 165 P C 1.297 178.525 177.300 -0.120 0.000 1.144 165 P CA 0.808 63.878 63.100 -0.050 0.000 0.783 165 P CB 0.157 31.833 31.700 -0.040 0.000 0.771 166 S N -1.369 114.189 115.700 -0.238 0.000 2.425 166 S HA -0.027 4.443 4.470 -0.001 0.000 0.225 166 S C 0.729 175.005 174.600 -0.539 0.000 1.024 166 S CA 0.583 58.526 58.200 -0.428 0.000 0.951 166 S CB -0.413 62.421 63.200 -0.610 0.000 0.796 166 S HN 0.350 nan 8.310 nan 0.000 0.498 167 H N 1.527 120.540 119.070 -0.095 0.000 2.675 167 H HA 0.414 4.969 4.556 -0.001 0.000 0.258 167 H C -0.531 174.627 175.328 -0.284 0.000 1.271 167 H CA -0.317 55.597 56.048 -0.224 0.000 1.462 167 H CB 0.158 29.761 29.762 -0.265 0.000 1.467 167 H HN 0.133 nan 8.280 nan 0.000 0.501 168 R N 1.200 121.619 120.500 -0.135 0.000 2.404 168 R HA 0.313 4.653 4.340 -0.001 0.000 0.291 168 R C -0.492 175.732 176.300 -0.127 0.000 1.025 168 R CA -0.435 55.637 56.100 -0.045 0.000 0.991 168 R CB 1.414 31.726 30.300 0.020 0.000 1.053 168 R HN 0.318 nan 8.270 nan 0.000 0.479 172 R N 0.607 121.095 120.500 -0.021 0.000 2.867 172 R HA 0.898 5.237 4.340 -0.001 0.000 0.268 172 R C -1.138 175.065 176.300 -0.163 0.000 1.014 172 R CA -0.740 55.292 56.100 -0.114 0.000 0.946 172 R CB 2.433 32.647 30.300 -0.144 0.000 1.208 172 R HN 0.789 nan 8.270 nan 0.000 0.477 173 c N -0.716 117.721 118.600 -0.271 0.000 2.889 173 c HA 0.795 5.364 4.570 -0.001 0.000 0.307 173 c C -1.264 172.620 174.090 -0.343 0.000 1.251 173 c CA -0.949 55.242 56.329 -0.229 0.000 1.593 173 c CB 0.700 43.096 42.510 -0.190 0.000 2.104 173 c HN 0.804 nan 8.230 nan 0.000 0.476 174 Y N 0.024 120.229 120.300 -0.158 0.000 2.545 174 Y HA 0.698 5.247 4.550 -0.001 0.000 0.348 174 Y C 0.715 176.393 175.900 -0.370 0.000 1.002 174 Y CA -0.013 57.955 58.100 -0.220 0.000 1.039 174 Y CB 2.451 40.725 38.460 -0.310 0.000 1.271 174 Y HN 1.137 nan 8.280 nan 0.000 0.467 175 G N 0.491 108.954 108.800 -0.561 0.000 2.417 175 G HA2 0.581 4.540 3.960 -0.001 0.000 0.334 175 G HA3 0.581 4.540 3.960 -0.001 0.000 0.334 175 G C -0.977 173.492 174.900 -0.719 0.000 1.150 175 G CA -0.598 43.661 45.100 -1.403 0.000 0.923 175 G HN 0.669 nan 8.290 nan 0.000 0.485 176 S N 0.271 115.683 115.700 -0.481 0.000 2.661 176 S HA 0.826 5.295 4.470 -0.001 0.000 0.285 176 S C -0.754 173.840 174.600 -0.010 0.000 1.138 176 S CA -1.052 57.130 58.200 -0.028 0.000 0.855 176 S CB 2.520 65.741 63.200 0.034 0.000 1.136 176 S HN 0.555 nan 8.310 nan 0.000 0.484 177 R N -0.215 120.327 120.500 0.069 0.000 2.637 177 R HA 0.602 4.942 4.340 -0.001 0.000 0.291 177 R C 0.860 177.216 176.300 0.095 0.000 0.963 177 R CA -0.972 55.164 56.100 0.060 0.000 0.901 177 R CB 1.038 31.430 30.300 0.153 0.000 1.160 177 R HN 0.673 nan 8.270 nan 0.000 0.457 178 R N 0.933 121.503 120.500 0.118 0.000 2.120 178 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 178 R C 1.733 178.108 176.300 0.125 0.000 1.123 178 R CA 1.781 57.939 56.100 0.096 0.000 0.975 178 R CB -0.354 29.990 30.300 0.073 0.000 0.866 178 R HN 0.723 nan 8.270 nan 0.000 0.446 179 H N -0.685 118.397 119.070 0.021 0.000 2.502 179 H HA 0.046 4.601 4.556 -0.002 0.000 0.283 179 H C 0.346 175.687 175.328 0.023 0.000 1.015 179 H CA 0.894 56.952 56.048 0.018 0.000 1.298 179 H CB -0.163 29.608 29.762 0.014 0.000 1.411 179 H HN 0.293 nan 8.280 nan 0.000 0.556 180 I N -1.034 119.314 120.570 -0.370 0.000 2.641 180 I HA 0.217 4.387 4.170 -0.001 0.000 0.275 180 I C 0.395 176.470 176.117 -0.071 0.000 1.129 180 I CA -0.581 60.564 61.300 -0.257 0.000 1.094 180 I CB 1.254 39.025 38.000 -0.382 0.000 1.232 180 I HN -0.117 nan 8.210 nan 0.000 0.503 181 L N 2.070 123.289 121.223 -0.006 0.000 2.275 181 L HA -0.065 4.275 4.340 -0.001 0.000 0.215 181 L C 1.641 178.624 176.870 0.189 0.000 1.119 181 L CA 1.381 56.279 54.840 0.097 0.000 0.790 181 L CB -0.146 41.958 42.059 0.075 0.000 0.919 181 L HN 0.684 nan 8.230 nan 0.000 0.443 182 Q N -0.942 118.875 119.800 0.030 0.000 2.280 182 Q HA 0.128 4.468 4.340 -0.001 0.000 0.201 182 Q C -0.448 175.429 176.000 -0.204 0.000 0.890 182 Q CA 0.155 55.886 55.803 -0.120 0.000 0.947 182 Q CB 0.741 29.378 28.738 -0.168 0.000 1.081 182 Q HN 0.127 nan 8.270 nan 0.000 0.502 183 V N 1.370 121.293 119.914 0.015 0.000 2.334 183 V HA 0.353 4.473 4.120 -0.001 0.000 0.281 183 V C -0.865 175.500 176.094 0.451 0.000 1.016 183 V CA -0.848 61.484 62.300 0.053 0.000 0.832 183 V CB 0.543 32.306 31.823 -0.101 0.000 0.999 183 V HN 0.236 nan 8.190 nan 0.000 0.439 184 W N 1.994 123.376 121.300 0.136 0.000 2.655 184 W HA 0.657 5.318 4.660 0.001 0.000 0.358 184 W C 0.841 177.583 176.519 0.371 0.000 1.100 184 W CA -1.348 56.127 57.345 0.217 0.000 1.195 184 W CB 1.434 30.888 29.460 -0.010 0.000 1.403 184 W HN 0.624 nan 8.180 nan 0.000 0.589 185 S N 0.549 116.678 115.700 0.716 0.000 2.606 185 S HA 0.136 4.605 4.470 -0.001 0.000 0.257 185 S C 0.223 175.124 174.600 0.503 0.000 1.327 185 S CA -0.552 58.012 58.200 0.608 0.000 0.984 185 S CB 0.603 64.068 63.200 0.441 0.000 0.941 185 S HN 0.375 nan 8.310 nan 0.000 0.576 186 E N 2.285 122.677 120.200 0.319 0.000 2.437 186 E HA 0.160 4.510 4.350 -0.001 0.000 0.263 186 E C -2.103 174.544 176.600 0.078 0.000 1.030 186 E CA -1.292 55.232 56.400 0.207 0.000 0.934 186 E CB -0.100 29.672 29.700 0.120 0.000 0.943 186 E HN 0.492 nan 8.360 nan 0.000 0.444 187 P HA -0.018 nan 4.420 nan 0.000 0.275 187 P C -0.050 177.085 177.300 -0.275 0.000 1.228 187 P CA -0.259 62.495 63.100 -0.576 0.000 0.786 187 P CB 0.672 32.066 31.700 -0.510 0.000 0.927 188 S N 1.776 117.296 115.700 -0.300 0.000 2.580 188 S HA 0.009 4.479 4.470 -0.001 0.000 0.261 188 S C 0.178 174.708 174.600 -0.115 0.000 1.366 188 S CA -0.248 57.862 58.200 -0.151 0.000 0.996 188 S CB -0.333 62.777 63.200 -0.149 0.000 0.902 188 S HN 0.364 nan 8.310 nan 0.000 0.566 189 D N 0.547 120.908 120.400 -0.064 0.000 2.400 189 D HA 0.149 4.789 4.640 -0.001 0.000 0.238 189 D C 0.137 176.409 176.300 -0.047 0.000 1.157 189 D CA -0.244 53.730 54.000 -0.043 0.000 0.889 189 D CB 0.086 40.871 40.800 -0.024 0.000 1.199 189 D HN 0.507 nan 8.370 nan 0.000 0.436 190 L N 2.169 123.376 121.223 -0.026 0.000 2.513 190 L HA 0.102 4.441 4.340 -0.001 0.000 0.272 190 L C -0.601 176.263 176.870 -0.009 0.000 1.187 190 L CA 0.411 55.243 54.840 -0.012 0.000 0.895 190 L CB 0.090 42.154 42.059 0.008 0.000 1.147 190 L HN 0.256 nan 8.230 nan 0.000 0.483 191 L N 5.909 127.126 121.223 -0.010 0.000 2.305 191 L HA 0.435 4.775 4.340 -0.001 0.000 0.284 191 L C -0.485 176.401 176.870 0.026 0.000 1.013 191 L CA -0.493 54.343 54.840 -0.007 0.000 0.819 191 L CB 1.211 43.248 42.059 -0.036 0.000 1.227 191 L HN 0.692 nan 8.230 nan 0.000 0.417 192 E N 6.106 126.328 120.200 0.036 0.000 2.134 192 E HA 0.428 4.777 4.350 -0.001 0.000 0.278 192 E C -0.915 175.728 176.600 0.072 0.000 0.959 192 E CA -0.649 55.793 56.400 0.070 0.000 0.783 192 E CB 2.240 31.974 29.700 0.056 0.000 1.095 192 E HN 0.368 nan 8.360 nan 0.000 0.399 193 I N 3.832 124.480 120.570 0.129 0.000 2.433 193 I HA 0.222 4.392 4.170 -0.001 0.000 0.292 193 I C -1.973 174.269 176.117 0.208 0.000 1.001 193 I CA -2.649 58.724 61.300 0.122 0.000 1.119 193 I CB 1.293 39.324 38.000 0.051 0.000 1.289 193 I HN 0.289 nan 8.210 nan 0.000 0.438 194 P HA 0.068 nan 4.420 nan 0.000 0.218 194 P C 0.258 177.584 177.300 0.043 0.000 1.151 194 P CA 0.767 63.913 63.100 0.077 0.000 0.850 194 P CB 0.653 32.395 31.700 0.070 0.000 0.801 195 V N 0.000 119.938 119.914 0.040 0.000 2.409 195 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 195 V CA 0.000 62.315 62.300 0.025 0.000 1.235 195 V CB 0.000 31.833 31.823 0.017 0.000 1.184 195 V HN 0.000 nan 8.190 nan 0.000 0.556