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 2b6e_1_F DATA FIRST_RESID 2 DATA SEQUENCE LWKKTFTLEN LNQLCSNSAV SHLGIEISAF GEDWIEATXP VDHRTXQPFG DATA SEQUENCE VLHGGVSVAL AETIGSLAGS LCLEEGKTVV GLDINANHLR PVRSGKVTAR DATA SEQUENCE ATPINLGRNI QVWQIDIRTE ENKLCCVSRL TLSVINL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.720 176.870 -0.250 0.000 1.165 2 L CA 0.000 54.569 54.840 -0.453 0.000 0.813 2 L CB 0.000 41.587 42.059 -0.787 0.000 0.961 3 W N 3.102 124.501 121.300 0.164 0.000 2.314 3 W HA 0.058 4.718 4.660 0.000 0.000 0.339 3 W C 0.959 177.557 176.519 0.131 0.000 1.293 3 W CA -0.006 57.454 57.345 0.193 0.000 1.288 3 W CB 0.254 29.903 29.460 0.315 0.000 1.186 3 W HN -0.013 nan 8.180 nan 0.000 0.566 4 K N 1.780 122.398 120.400 0.364 0.000 2.438 4 K HA 0.160 4.481 4.320 0.000 0.000 0.206 4 K C 0.001 176.713 176.600 0.186 0.000 1.081 4 K CA -0.029 56.385 56.287 0.211 0.000 1.053 4 K CB 0.581 33.171 32.500 0.151 0.000 0.908 4 K HN 0.343 nan 8.250 nan 0.000 0.556 5 K N 1.427 121.974 120.400 0.245 0.000 2.375 5 K HA 0.215 4.535 4.320 0.000 0.000 0.249 5 K C -0.430 176.288 176.600 0.196 0.000 0.942 5 K CA -0.601 55.795 56.287 0.180 0.000 0.806 5 K CB 2.160 34.754 32.500 0.157 0.000 1.227 5 K HN -0.033 nan 8.250 nan 0.000 0.430 6 T N -0.525 114.073 114.554 0.072 0.000 2.909 6 T HA 0.646 4.996 4.350 0.000 0.000 0.289 6 T C -0.224 174.460 174.700 -0.027 0.000 1.005 6 T CA -0.516 61.538 62.100 -0.076 0.000 1.084 6 T CB 0.027 68.846 68.868 -0.080 0.000 0.975 6 T HN 0.488 nan 8.240 nan 0.000 0.509 7 F N -1.536 118.284 119.950 -0.216 0.000 2.741 7 F HA 0.745 5.272 4.527 0.000 0.000 0.311 7 F C -0.822 174.795 175.800 -0.306 0.000 1.149 7 F CA -1.067 56.767 58.000 -0.276 0.000 0.930 7 F CB 1.181 39.947 39.000 -0.389 0.000 1.312 7 F HN 0.871 nan 8.300 nan 0.000 0.450 8 T N -0.560 113.982 114.554 -0.020 0.000 2.893 8 T HA 0.499 4.849 4.350 0.000 0.000 0.293 8 T C 0.294 174.989 174.700 -0.008 0.000 1.027 8 T CA -0.889 61.171 62.100 -0.066 0.000 0.988 8 T CB 1.715 70.551 68.868 -0.053 0.000 1.043 8 T HN 0.883 nan 8.240 nan 0.000 0.461 9 L N 0.984 122.205 121.223 -0.003 0.000 2.127 9 L HA -0.041 4.299 4.340 0.000 0.000 0.211 9 L C 2.891 179.754 176.870 -0.012 0.000 1.089 9 L CA 1.706 56.543 54.840 -0.005 0.000 0.757 9 L CB -0.441 41.652 42.059 0.057 0.000 0.899 9 L HN 0.892 nan 8.230 nan 0.000 0.434 10 E N 0.664 120.862 120.200 -0.004 0.000 2.110 10 E HA -0.218 4.132 4.350 0.000 0.000 0.193 10 E C 1.767 178.355 176.600 -0.020 0.000 0.988 10 E CA 1.339 57.734 56.400 -0.008 0.000 0.804 10 E CB 0.030 29.728 29.700 -0.004 0.000 0.745 10 E HN 0.598 nan 8.360 nan 0.000 0.458 11 N N -0.169 118.516 118.700 -0.025 0.000 2.300 11 N HA -0.038 4.702 4.740 0.000 0.000 0.179 11 N C 1.920 177.401 175.510 -0.048 0.000 1.016 11 N CA 0.373 53.404 53.050 -0.031 0.000 0.876 11 N CB 0.130 38.601 38.487 -0.026 0.000 0.979 11 N HN 0.163 nan 8.380 nan 0.000 0.432 12 L N 0.890 122.073 121.223 -0.067 0.000 2.156 12 L HA -0.056 4.284 4.340 0.000 0.000 0.208 12 L C 1.787 178.608 176.870 -0.082 0.000 1.095 12 L CA 0.729 55.506 54.840 -0.105 0.000 0.770 12 L CB -0.257 41.699 42.059 -0.173 0.000 0.914 12 L HN 0.211 nan 8.230 nan 0.000 0.439 13 N N -0.575 118.090 118.700 -0.057 0.000 2.300 13 N HA -0.162 4.578 4.740 0.000 0.000 0.179 13 N C 1.848 177.338 175.510 -0.035 0.000 1.016 13 N CA 0.693 53.718 53.050 -0.042 0.000 0.876 13 N CB 0.010 38.482 38.487 -0.026 0.000 0.979 13 N HN 0.321 nan 8.380 nan 0.000 0.432 14 Q N 1.067 120.848 119.800 -0.033 0.000 2.123 14 Q HA -0.053 4.288 4.340 0.000 0.000 0.199 14 Q C 2.041 178.022 176.000 -0.032 0.000 0.966 14 Q CA 0.616 56.403 55.803 -0.027 0.000 0.845 14 Q CB -0.188 28.536 28.738 -0.024 0.000 0.907 14 Q HN 0.285 nan 8.270 nan 0.000 0.439 15 L N 0.213 121.411 121.223 -0.042 0.000 2.083 15 L HA -0.124 4.216 4.340 0.000 0.000 0.209 15 L C 2.049 178.891 176.870 -0.046 0.000 1.083 15 L CA 1.753 56.565 54.840 -0.047 0.000 0.752 15 L CB -0.738 41.283 42.059 -0.063 0.000 0.899 15 L HN 0.171 nan 8.230 nan 0.000 0.433 16 C N 0.247 119.519 119.300 -0.048 0.000 2.576 16 C HA 0.171 4.631 4.460 0.000 0.000 0.267 16 C C 1.608 176.581 174.990 -0.028 0.000 1.364 16 C CA 0.091 59.083 59.018 -0.043 0.000 1.723 16 C CB -2.133 25.578 27.740 -0.049 0.000 1.778 16 C HN 0.698 nan 8.230 nan 0.000 0.572 17 S N 1.123 116.809 115.700 -0.024 0.000 2.579 17 S HA 0.179 4.649 4.470 0.000 0.000 0.275 17 S C 0.267 174.860 174.600 -0.013 0.000 1.345 17 S CA -0.011 58.181 58.200 -0.014 0.000 1.031 17 S CB -0.232 62.961 63.200 -0.012 0.000 0.892 17 S HN 0.688 nan 8.310 nan 0.000 0.529 18 N N -0.317 118.380 118.700 -0.004 0.000 2.754 18 N HA -0.187 4.553 4.740 0.000 0.000 0.248 18 N C -0.292 175.206 175.510 -0.020 0.000 1.093 18 N CA 0.864 53.908 53.050 -0.010 0.000 0.699 18 N CB -1.668 36.809 38.487 -0.015 0.000 1.016 18 N HN 0.989 nan 8.380 nan 0.000 0.552 19 S N -2.448 113.245 115.700 -0.012 0.000 2.794 19 S HA 0.839 5.309 4.470 0.000 0.000 0.299 19 S C 1.041 175.642 174.600 0.001 0.000 1.179 19 S CA -0.415 57.772 58.200 -0.022 0.000 0.838 19 S CB 1.364 64.549 63.200 -0.026 0.000 1.206 19 S HN 0.160 nan 8.310 nan 0.000 0.523 20 A N 0.537 123.353 122.820 -0.008 0.000 1.972 20 A HA 0.083 4.403 4.320 0.000 0.000 0.219 20 A C 2.022 179.632 177.584 0.044 0.000 1.169 20 A CA 1.831 53.885 52.037 0.028 0.000 0.635 20 A CB -1.377 17.621 19.000 -0.003 0.000 0.810 20 A HN 0.861 nan 8.150 nan 0.000 0.446 21 V N 0.956 120.874 119.914 0.007 0.000 2.255 21 V HA -0.280 3.840 4.120 0.000 0.000 0.247 21 V C 3.011 179.104 176.094 -0.001 0.000 1.051 21 V CA 2.544 64.839 62.300 -0.008 0.000 1.018 21 V CB -1.143 30.664 31.823 -0.027 0.000 0.641 21 V HN 0.798 nan 8.190 nan 0.000 0.445 22 S N -0.508 115.199 115.700 0.012 0.000 2.387 22 S HA -0.270 4.201 4.470 0.000 0.000 0.226 22 S C 1.949 176.565 174.600 0.028 0.000 1.026 22 S CA 1.583 59.790 58.200 0.011 0.000 0.972 22 S CB -0.736 62.472 63.200 0.014 0.000 0.814 22 S HN 0.723 nan 8.310 nan 0.000 0.477 23 H N 1.844 120.887 119.070 -0.046 0.000 2.387 23 H HA 0.131 4.687 4.556 0.000 0.000 0.299 23 H C 1.462 176.748 175.328 -0.070 0.000 1.099 23 H CA 1.710 57.727 56.048 -0.052 0.000 1.315 23 H CB -0.418 29.313 29.762 -0.051 0.000 1.380 23 H HN 0.392 nan 8.280 nan 0.000 0.513 24 L N -0.818 120.356 121.223 -0.083 0.000 2.612 24 L HA 0.187 4.527 4.340 0.000 0.000 0.230 24 L C 1.467 178.260 176.870 -0.128 0.000 1.140 24 L CA 0.421 55.173 54.840 -0.146 0.000 0.896 24 L CB 0.040 42.051 42.059 -0.080 0.000 1.065 24 L HN 0.582 nan 8.230 nan 0.000 0.447 25 G N 1.032 109.770 108.800 -0.103 0.000 2.160 25 G HA2 -0.294 3.666 3.960 0.000 0.000 0.251 25 G HA3 -0.294 3.666 3.960 0.000 0.000 0.251 25 G C 0.246 175.117 174.900 -0.048 0.000 1.008 25 G CA -0.079 44.976 45.100 -0.075 0.000 0.724 25 G HN 0.334 nan 8.290 nan 0.000 0.514 26 I N 0.281 120.827 120.570 -0.040 0.000 2.529 26 I HA 0.442 4.612 4.170 0.000 0.000 0.284 26 I C 0.537 176.641 176.117 -0.022 0.000 1.082 26 I CA -0.013 61.269 61.300 -0.028 0.000 1.406 26 I CB 1.397 39.380 38.000 -0.029 0.000 1.405 26 I HN 0.263 nan 8.210 nan 0.000 0.548 27 E N 6.283 126.476 120.200 -0.013 0.000 2.275 27 E HA 0.328 4.678 4.350 0.000 0.000 0.270 27 E C -1.131 175.468 176.600 -0.001 0.000 0.882 27 E CA -0.840 55.555 56.400 -0.008 0.000 0.758 27 E CB 1.419 31.120 29.700 0.001 0.000 1.195 27 E HN 0.346 nan 8.360 nan 0.000 0.419 28 I N 4.530 125.091 120.570 -0.015 0.000 2.494 28 I HA -0.029 4.141 4.170 0.000 0.000 0.289 28 I C 1.360 177.496 176.117 0.032 0.000 1.106 28 I CA 0.564 61.855 61.300 -0.015 0.000 1.369 28 I CB -0.007 37.948 38.000 -0.074 0.000 1.410 28 I HN 0.597 nan 8.210 nan 0.000 0.523 29 S N 4.485 120.230 115.700 0.076 0.000 2.475 29 S HA 0.520 4.990 4.470 0.000 0.000 0.224 29 S C 0.707 175.412 174.600 0.174 0.000 1.042 29 S CA 0.308 58.574 58.200 0.110 0.000 0.935 29 S CB 0.617 63.879 63.200 0.103 0.000 0.801 29 S HN 0.775 nan 8.310 nan 0.000 0.509 30 A N 0.572 123.541 122.820 0.248 0.000 2.586 30 A HA 0.714 5.035 4.320 0.000 0.000 0.290 30 A C -1.578 176.214 177.584 0.346 0.000 1.086 30 A CA -0.903 51.324 52.037 0.316 0.000 0.665 30 A CB 0.624 19.830 19.000 0.343 0.000 1.279 30 A HN 1.006 nan 8.150 nan 0.000 0.423 31 F N -1.698 118.115 119.950 -0.228 0.000 2.693 31 F HA 0.892 5.419 4.527 0.000 0.000 0.309 31 F C 0.053 175.190 175.800 -1.106 0.000 1.129 31 F CA -0.323 57.263 58.000 -0.689 0.000 0.948 31 F CB 0.846 39.677 39.000 -0.283 0.000 1.315 31 F HN 1.196 nan 8.300 nan 0.000 0.447 32 G N 0.298 108.132 108.800 -1.609 0.000 3.262 32 G HA2 0.421 4.381 3.960 0.000 0.000 0.229 32 G HA3 0.421 4.381 3.960 0.000 0.000 0.229 32 G C -0.400 174.369 174.900 -0.218 0.000 1.280 32 G CA -0.621 43.819 45.100 -1.099 0.000 0.951 32 G HN 0.739 nan 8.290 nan 0.000 0.589 33 E N -0.143 120.015 120.200 -0.071 0.000 2.208 33 E HA -0.020 4.331 4.350 0.000 0.000 0.193 33 E C 0.131 176.662 176.600 -0.115 0.000 0.988 33 E CA 1.312 57.743 56.400 0.052 0.000 0.828 33 E CB 0.211 29.930 29.700 0.030 0.000 0.763 33 E HN 0.528 nan 8.360 nan 0.000 0.478 34 D N -0.825 119.550 120.400 -0.041 0.000 2.865 34 D HA 0.032 4.672 4.640 0.000 0.000 0.347 34 D C -0.412 176.048 176.300 0.267 0.000 1.498 34 D CA -0.558 53.393 54.000 -0.081 0.000 0.787 34 D CB -0.729 40.056 40.800 -0.025 0.000 1.190 34 D HN 0.213 nan 8.370 nan 0.000 0.445 35 W N -0.337 121.204 121.300 0.401 0.000 3.153 35 W HA 0.677 5.337 4.660 0.000 0.000 0.316 35 W C -2.331 174.568 176.519 0.634 0.000 1.255 35 W CA -1.295 56.332 57.345 0.470 0.000 1.192 35 W CB 0.478 30.106 29.460 0.280 0.000 1.400 35 W HN -0.097 nan 8.180 nan 0.000 0.568 36 I N 1.266 122.301 120.570 0.774 0.000 2.752 36 I HA 0.414 4.584 4.170 0.000 0.000 0.295 36 I C -1.108 175.290 176.117 0.469 0.000 1.219 36 I CA -0.407 61.170 61.300 0.462 0.000 1.030 36 I CB 2.604 40.661 38.000 0.097 0.000 1.259 36 I HN 0.589 nan 8.210 nan 0.000 0.423 37 E N 4.945 125.396 120.200 0.418 0.000 2.320 37 E HA 0.843 5.193 4.350 0.000 0.000 0.264 37 E C -1.345 175.346 176.600 0.151 0.000 0.923 37 E CA -1.136 55.438 56.400 0.290 0.000 0.796 37 E CB 2.329 32.229 29.700 0.333 0.000 1.262 37 E HN 0.630 nan 8.360 nan 0.000 0.428 38 A N 0.837 123.716 122.820 0.097 0.000 2.486 38 A HA 0.682 5.002 4.320 0.000 0.000 0.300 38 A C -0.440 177.172 177.584 0.045 0.000 1.048 38 A CA -0.655 51.411 52.037 0.048 0.000 0.696 38 A CB 1.539 20.544 19.000 0.009 0.000 1.278 38 A HN 0.589 nan 8.150 nan 0.000 0.405 42 V N 2.136 122.032 119.914 -0.030 0.000 2.240 42 V HA 0.431 4.551 4.120 0.000 0.000 0.265 42 V C -0.087 175.993 176.094 -0.024 0.000 1.073 42 V CA 0.159 62.439 62.300 -0.034 0.000 0.857 42 V CB 0.207 32.015 31.823 -0.024 0.000 1.114 42 V HN 0.858 nan 8.190 nan 0.000 0.469 43 D N 0.512 120.888 120.400 -0.041 0.000 2.867 43 D HA 0.221 4.861 4.640 0.000 0.000 0.308 43 D C 1.299 177.586 176.300 -0.022 0.000 1.202 43 D CA -0.488 53.518 54.000 0.011 0.000 1.035 43 D CB 0.314 41.159 40.800 0.075 0.000 1.427 43 D HN 0.245 nan 8.370 nan 0.000 0.570 44 H N -0.047 118.991 119.070 -0.053 0.000 2.460 44 H HA -0.063 4.493 4.556 0.000 0.000 0.297 44 H C 1.110 176.397 175.328 -0.069 0.000 1.103 44 H CA 1.427 57.442 56.048 -0.055 0.000 1.292 44 H CB -0.258 29.478 29.762 -0.044 0.000 1.376 44 H HN 0.332 nan 8.280 nan 0.000 0.531 45 R N 0.824 120.919 120.500 -0.676 0.000 2.193 45 R HA 0.033 4.373 4.340 0.000 0.000 0.213 45 R C 0.961 177.096 176.300 -0.275 0.000 1.055 45 R CA 1.194 56.986 56.100 -0.512 0.000 0.995 45 R CB 0.226 30.176 30.300 -0.583 0.000 0.893 45 R HN 0.577 nan 8.270 nan 0.000 0.459 49 P HA -0.102 nan 4.420 nan 0.000 0.223 49 P C 0.303 177.617 177.300 0.024 0.000 1.144 49 P CA 1.369 64.446 63.100 -0.038 0.000 0.783 49 P CB -0.030 31.729 31.700 0.100 0.000 0.771 50 F N -2.133 117.819 119.950 0.003 0.000 2.730 50 F HA 0.696 5.223 4.527 0.000 0.000 0.295 50 F C 1.332 177.130 175.800 -0.003 0.000 1.143 50 F CA -0.689 57.310 58.000 -0.003 0.000 1.367 50 F CB -0.674 38.319 39.000 -0.012 0.000 0.970 50 F HN 0.024 nan 8.300 nan 0.000 0.514 51 G N 0.339 109.096 108.800 -0.071 0.000 2.176 51 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 51 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 51 G C -0.033 174.826 174.900 -0.068 0.000 0.979 51 G CA 0.066 45.143 45.100 -0.038 0.000 0.641 51 G HN 0.944 nan 8.290 nan 0.000 0.530 52 V N -1.957 117.856 119.914 -0.168 0.000 2.919 52 V HA 0.888 5.008 4.120 0.000 0.000 0.316 52 V C 0.758 176.746 176.094 -0.176 0.000 1.077 52 V CA -1.315 60.912 62.300 -0.121 0.000 0.977 52 V CB 1.874 33.673 31.823 -0.041 0.000 1.039 52 V HN 1.030 nan 8.190 nan 0.000 0.441 53 L N 2.919 124.077 121.223 -0.108 0.000 2.578 53 L HA 0.199 4.539 4.340 0.000 0.000 0.279 53 L C 0.418 177.215 176.870 -0.122 0.000 1.227 53 L CA 0.752 55.536 54.840 -0.092 0.000 0.900 53 L CB -0.399 41.623 42.059 -0.062 0.000 1.144 53 L HN 0.994 nan 8.230 nan 0.000 0.496 54 H N 4.270 123.228 119.070 -0.186 0.000 2.955 54 H HA 0.110 4.666 4.556 0.000 0.000 0.290 54 H C 1.115 176.326 175.328 -0.194 0.000 1.047 54 H CA 0.715 56.649 56.048 -0.190 0.000 1.484 54 H CB 1.206 30.878 29.762 -0.149 0.000 1.501 54 H HN 0.883 nan 8.280 nan 0.000 0.521 55 G N 3.582 112.220 108.800 -0.270 0.000 2.450 55 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 55 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 55 G C 1.643 176.537 174.900 -0.010 0.000 1.130 55 G CA 0.570 45.358 45.100 -0.519 0.000 0.760 55 G HN 0.696 nan 8.290 nan 0.000 0.557 56 G N 0.335 109.346 108.800 0.352 0.000 2.408 56 G HA2 -0.092 3.869 3.960 0.000 0.000 0.217 56 G HA3 -0.092 3.869 3.960 0.000 0.000 0.217 56 G C 1.718 176.704 174.900 0.143 0.000 1.150 56 G CA 1.054 46.342 45.100 0.314 0.000 0.776 56 G HN 0.311 nan 8.290 nan 0.000 0.542 57 V N 1.201 121.166 119.914 0.084 0.000 2.490 57 V HA -0.162 3.958 4.120 0.000 0.000 0.250 57 V C 3.043 179.147 176.094 0.016 0.000 1.061 57 V CA 2.016 64.295 62.300 -0.036 0.000 1.064 57 V CB -0.361 31.404 31.823 -0.097 0.000 0.670 57 V HN 0.330 nan 8.190 nan 0.000 0.461 58 S N 0.069 115.800 115.700 0.051 0.000 2.368 58 S HA -0.153 4.317 4.470 0.000 0.000 0.225 58 S C 2.015 176.666 174.600 0.084 0.000 1.030 58 S CA 1.481 59.716 58.200 0.058 0.000 0.999 58 S CB -0.176 63.064 63.200 0.066 0.000 0.844 58 S HN 0.431 nan 8.310 nan 0.000 0.459 59 V N 1.937 121.924 119.914 0.122 0.000 2.515 59 V HA -0.148 3.972 4.120 0.000 0.000 0.250 59 V C 2.580 178.705 176.094 0.052 0.000 1.058 59 V CA 1.491 63.852 62.300 0.102 0.000 1.064 59 V CB -1.207 30.688 31.823 0.121 0.000 0.675 59 V HN 0.526 nan 8.190 nan 0.000 0.461 60 A N 0.160 123.000 122.820 0.033 0.000 1.933 60 A HA -0.187 4.133 4.320 0.000 0.000 0.218 60 A C 2.163 179.745 177.584 -0.002 0.000 1.175 60 A CA 2.061 54.101 52.037 0.005 0.000 0.628 60 A CB -0.510 18.481 19.000 -0.015 0.000 0.814 60 A HN 0.472 nan 8.150 nan 0.000 0.444 61 L N -0.245 120.980 121.223 0.004 0.000 2.027 61 L HA -0.012 4.328 4.340 0.000 0.000 0.206 61 L C 2.612 179.484 176.870 0.002 0.000 1.074 61 L CA 2.262 57.101 54.840 -0.001 0.000 0.745 61 L CB -0.858 41.204 42.059 0.006 0.000 0.898 61 L HN 0.313 nan 8.230 nan 0.000 0.433 62 A N -0.714 122.119 122.820 0.022 0.000 1.883 62 A HA -0.284 4.036 4.320 0.000 0.000 0.217 62 A C 2.345 179.930 177.584 0.002 0.000 1.186 62 A CA 1.908 53.961 52.037 0.027 0.000 0.624 62 A CB -0.808 18.223 19.000 0.051 0.000 0.822 62 A HN 0.631 nan 8.150 nan 0.000 0.444 63 E N -1.022 119.177 120.200 -0.001 0.000 2.150 63 E HA -0.122 4.229 4.350 0.000 0.000 0.193 63 E C 1.922 178.488 176.600 -0.057 0.000 0.985 63 E CA 1.411 57.798 56.400 -0.021 0.000 0.814 63 E CB -0.082 29.613 29.700 -0.009 0.000 0.752 63 E HN 0.592 nan 8.360 nan 0.000 0.466 64 T N 0.956 115.479 114.554 -0.052 0.000 2.643 64 T HA -0.160 4.190 4.350 0.000 0.000 0.264 64 T C 1.782 176.414 174.700 -0.113 0.000 1.045 64 T CA 1.235 63.290 62.100 -0.074 0.000 1.155 64 T CB -0.230 68.605 68.868 -0.056 0.000 0.863 64 T HN 0.146 nan 8.240 nan 0.000 0.420 65 I N 1.376 121.888 120.570 -0.097 0.000 2.394 65 I HA 0.059 4.230 4.170 0.000 0.000 0.251 65 I C 2.370 178.351 176.117 -0.227 0.000 1.136 65 I CA 0.988 62.212 61.300 -0.126 0.000 1.425 65 I CB -0.792 37.180 38.000 -0.047 0.000 1.079 65 I HN 0.261 nan 8.210 nan 0.000 0.425 66 G N -0.991 107.682 108.800 -0.213 0.000 2.403 66 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 66 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 66 G C 1.666 176.235 174.900 -0.552 0.000 1.154 66 G CA 0.821 45.692 45.100 -0.381 0.000 0.784 66 G HN 0.448 nan 8.290 nan 0.000 0.538 67 S N 0.287 115.801 115.700 -0.310 0.000 2.371 67 S HA -0.059 4.411 4.470 0.000 0.000 0.224 67 S C 2.142 176.571 174.600 -0.284 0.000 1.029 67 S CA 0.934 58.983 58.200 -0.251 0.000 0.978 67 S CB -0.252 62.864 63.200 -0.140 0.000 0.833 67 S HN 0.245 nan 8.310 nan 0.000 0.466 68 L N 2.234 123.284 121.223 -0.288 0.000 2.017 68 L HA -0.025 4.315 4.340 0.000 0.000 0.208 68 L C 2.390 179.035 176.870 -0.375 0.000 1.073 68 L CA 1.963 56.624 54.840 -0.298 0.000 0.745 68 L CB -1.126 40.759 42.059 -0.291 0.000 0.894 68 L HN 0.242 nan 8.230 nan 0.000 0.432 69 A N -0.429 122.094 122.820 -0.495 0.000 1.892 69 A HA -0.156 4.164 4.320 0.000 0.000 0.218 69 A C 2.361 179.734 177.584 -0.351 0.000 1.188 69 A CA 1.877 53.607 52.037 -0.512 0.000 0.631 69 A CB -1.725 16.696 19.000 -0.965 0.000 0.822 69 A HN 0.559 nan 8.150 nan 0.000 0.447 70 G N -1.114 107.326 108.800 -0.600 0.000 2.418 70 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 70 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 70 G C 1.924 176.884 174.900 0.100 0.000 1.158 70 G CA 1.544 46.656 45.100 0.019 0.000 0.771 70 G HN 0.589 nan 8.290 nan 0.000 0.545 71 S N 0.045 115.721 115.700 -0.039 0.000 2.382 71 S HA 0.003 4.473 4.470 0.000 0.000 0.228 71 S C 2.330 176.944 174.600 0.024 0.000 1.027 71 S CA 0.913 59.103 58.200 -0.017 0.000 0.991 71 S CB -0.255 62.895 63.200 -0.084 0.000 0.823 71 S HN 0.327 nan 8.310 nan 0.000 0.469 72 L N 0.529 121.753 121.223 0.001 0.000 2.465 72 L HA 0.039 4.379 4.340 0.000 0.000 0.224 72 L C 1.576 178.657 176.870 0.352 0.000 1.145 72 L CA 0.237 55.119 54.840 0.069 0.000 0.834 72 L CB -0.406 41.487 42.059 -0.277 0.000 0.944 72 L HN 0.433 nan 8.230 nan 0.000 0.451 73 C N 0.208 119.720 119.300 0.353 0.000 2.693 73 C HA 0.343 4.803 4.460 0.000 0.000 0.286 73 C C 0.847 175.958 174.990 0.201 0.000 1.277 73 C CA -0.560 58.653 59.018 0.326 0.000 1.705 73 C CB -1.196 26.763 27.740 0.365 0.000 1.879 73 C HN 0.201 nan 8.230 nan 0.000 0.607 74 L N 1.413 122.735 121.223 0.164 0.000 2.342 74 L HA 0.412 4.752 4.340 0.000 0.000 0.271 74 L C 0.361 177.287 176.870 0.095 0.000 1.008 74 L CA -0.365 54.542 54.840 0.112 0.000 0.818 74 L CB 1.389 43.503 42.059 0.090 0.000 1.296 74 L HN 0.306 nan 8.230 nan 0.000 0.427 75 E N 1.241 121.485 120.200 0.073 0.000 2.391 75 E HA 0.151 4.501 4.350 0.000 0.000 0.255 75 E C -0.807 175.823 176.600 0.050 0.000 1.187 75 E CA -0.869 55.567 56.400 0.061 0.000 0.941 75 E CB 0.639 30.367 29.700 0.048 0.000 1.010 75 E HN 0.316 nan 8.360 nan 0.000 0.458 76 E N -0.050 120.175 120.200 0.041 0.000 2.437 76 E HA 0.093 4.443 4.350 0.000 0.000 0.263 76 E C 0.904 177.520 176.600 0.026 0.000 1.030 76 E CA 1.107 57.526 56.400 0.031 0.000 0.934 76 E CB 0.666 30.381 29.700 0.026 0.000 0.943 76 E HN 0.899 nan 8.360 nan 0.000 0.444 77 G N 1.970 110.782 108.800 0.020 0.000 2.199 77 G HA2 -0.289 3.672 3.960 0.000 0.000 0.254 77 G HA3 -0.289 3.672 3.960 0.000 0.000 0.254 77 G C 0.174 175.085 174.900 0.019 0.000 0.982 77 G CA 0.539 45.649 45.100 0.017 0.000 0.632 77 G HN 0.391 nan 8.290 nan 0.000 0.529 78 K N -0.101 120.313 120.400 0.024 0.000 2.328 78 K HA 0.750 5.070 4.320 0.000 0.000 0.246 78 K C -0.432 176.184 176.600 0.027 0.000 0.955 78 K CA -0.204 56.100 56.287 0.027 0.000 0.817 78 K CB 2.395 34.916 32.500 0.036 0.000 1.208 78 K HN 0.130 nan 8.250 nan 0.000 0.432 79 T N -0.270 114.299 114.554 0.025 0.000 2.754 79 T HA 0.572 4.922 4.350 0.000 0.000 0.296 79 T C -1.631 173.084 174.700 0.024 0.000 1.205 79 T CA -0.678 61.432 62.100 0.018 0.000 1.009 79 T CB 1.408 70.278 68.868 0.004 0.000 1.368 79 T HN 0.380 nan 8.240 nan 0.000 0.509 80 V N -0.119 119.805 119.914 0.016 0.000 2.864 80 V HA 0.985 5.105 4.120 0.000 0.000 0.314 80 V C -1.064 175.035 176.094 0.008 0.000 1.073 80 V CA -0.762 61.552 62.300 0.023 0.000 0.956 80 V CB 1.614 33.456 31.823 0.033 0.000 1.023 80 V HN 0.688 nan 8.190 nan 0.000 0.435 81 V N 1.799 121.724 119.914 0.017 0.000 2.577 81 V HA 0.710 4.830 4.120 0.000 0.000 0.303 81 V C 0.837 176.940 176.094 0.016 0.000 1.042 81 V CA -0.015 62.291 62.300 0.010 0.000 0.872 81 V CB 1.585 33.415 31.823 0.011 0.000 0.998 81 V HN 1.319 nan 8.190 nan 0.000 0.423 82 G N 2.868 111.672 108.800 0.007 0.000 2.334 82 G HA2 0.348 4.308 3.960 0.000 0.000 0.261 82 G HA3 0.348 4.308 3.960 0.000 0.000 0.261 82 G C 0.402 175.314 174.900 0.020 0.000 1.257 82 G CA -0.023 45.086 45.100 0.015 0.000 0.935 82 G HN 0.557 nan 8.290 nan 0.000 0.480 83 L N 1.489 122.729 121.223 0.030 0.000 2.189 83 L HA 0.307 4.647 4.340 0.000 0.000 0.199 83 L C 0.930 177.816 176.870 0.025 0.000 1.074 83 L CA 1.626 56.482 54.840 0.027 0.000 0.783 83 L CB -0.249 41.830 42.059 0.032 0.000 0.955 83 L HN 0.852 nan 8.230 nan 0.000 0.460 84 D N -2.559 117.860 120.400 0.032 0.000 2.653 84 D HA 0.477 5.117 4.640 0.000 0.000 0.258 84 D C -0.923 175.399 176.300 0.035 0.000 1.252 84 D CA -0.413 53.604 54.000 0.029 0.000 0.777 84 D CB 1.800 42.615 40.800 0.025 0.000 1.339 84 D HN -0.045 nan 8.370 nan 0.000 0.422 85 I N 0.190 120.778 120.570 0.031 0.000 2.841 85 I HA 0.592 4.763 4.170 0.000 0.000 0.298 85 I C -2.124 174.007 176.117 0.024 0.000 1.304 85 I CA -0.619 60.701 61.300 0.034 0.000 1.019 85 I CB 1.950 39.971 38.000 0.035 0.000 1.282 85 I HN 0.777 nan 8.210 nan 0.000 0.432 86 N N 5.536 124.248 118.700 0.020 0.000 2.455 86 N HA 0.936 5.677 4.740 0.000 0.000 0.278 86 N C -1.600 173.902 175.510 -0.014 0.000 1.291 86 N CA -0.540 52.509 53.050 -0.001 0.000 0.780 86 N CB 2.343 40.828 38.487 -0.003 0.000 1.520 86 N HN 0.806 nan 8.380 nan 0.000 0.486 87 A N 0.440 123.223 122.820 -0.062 0.000 2.605 87 A HA 0.665 4.985 4.320 0.000 0.000 0.294 87 A C -1.862 175.589 177.584 -0.223 0.000 1.062 87 A CA -0.844 51.131 52.037 -0.103 0.000 0.682 87 A CB 1.005 19.958 19.000 -0.078 0.000 1.278 87 A HN 0.742 nan 8.150 nan 0.000 0.410 88 N N 0.432 119.023 118.700 -0.183 0.000 2.342 88 N HA 0.553 5.293 4.740 0.000 0.000 0.293 88 N C -1.350 174.076 175.510 -0.141 0.000 1.026 88 N CA -0.360 52.576 53.050 -0.190 0.000 0.857 88 N CB 1.162 39.608 38.487 -0.069 0.000 1.256 88 N HN 0.708 nan 8.380 nan 0.000 0.484 89 H N 1.826 120.909 119.070 0.022 0.000 2.652 89 H HA 0.245 4.801 4.556 0.000 0.000 0.298 89 H C 0.711 176.050 175.328 0.019 0.000 1.076 89 H CA -0.481 55.580 56.048 0.022 0.000 1.360 89 H CB 1.380 31.155 29.762 0.022 0.000 1.421 89 H HN 0.406 nan 8.280 nan 0.000 0.464 90 L N 2.917 124.218 121.223 0.130 0.000 2.253 90 L HA 0.201 4.541 4.340 0.000 0.000 0.205 90 L C 0.635 177.542 176.870 0.062 0.000 1.078 90 L CA 0.551 55.435 54.840 0.074 0.000 0.805 90 L CB 0.072 42.162 42.059 0.052 0.000 0.963 90 L HN 0.550 nan 8.230 nan 0.000 0.459 91 R N -0.445 120.092 120.500 0.062 0.000 2.663 91 R HA 0.472 4.812 4.340 0.000 0.000 0.267 91 R C -3.039 173.281 176.300 0.033 0.000 1.038 91 R CA -1.527 54.598 56.100 0.042 0.000 0.886 91 R CB 0.424 30.742 30.300 0.031 0.000 1.249 91 R HN -0.298 nan 8.270 nan 0.000 0.463 92 P HA 0.216 nan 4.420 nan 0.000 0.275 92 P C -0.747 176.559 177.300 0.009 0.000 1.228 92 P CA -0.471 62.640 63.100 0.017 0.000 0.786 92 P CB 1.338 33.059 31.700 0.036 0.000 0.927 93 V N 3.406 123.317 119.914 -0.006 0.000 2.735 93 V HA 0.485 4.605 4.120 0.000 0.000 0.310 93 V C 1.109 177.195 176.094 -0.013 0.000 1.061 93 V CA -0.572 61.724 62.300 -0.007 0.000 0.913 93 V CB 1.995 33.811 31.823 -0.011 0.000 1.005 93 V HN 0.721 nan 8.190 nan 0.000 0.428 94 R N 1.049 121.545 120.500 -0.007 0.000 2.519 94 R HA 0.409 4.749 4.340 0.000 0.000 0.375 94 R C -0.038 176.259 176.300 -0.005 0.000 0.926 94 R CA 0.108 56.203 56.100 -0.009 0.000 1.166 94 R CB 0.835 31.136 30.300 0.002 0.000 1.626 94 R HN 0.698 nan 8.270 nan 0.000 0.529 95 S N -1.127 114.570 115.700 -0.004 0.000 2.587 95 S HA 0.726 5.196 4.470 0.000 0.000 0.269 95 S C 0.248 174.848 174.600 -0.001 0.000 1.154 95 S CA -0.244 57.955 58.200 -0.001 0.000 0.824 95 S CB 1.849 65.050 63.200 0.003 0.000 1.118 95 S HN 0.595 nan 8.310 nan 0.000 0.462 96 G N 1.419 110.220 108.800 0.001 0.000 2.553 96 G HA2 -0.025 3.935 3.960 0.000 0.000 0.242 96 G HA3 -0.025 3.935 3.960 0.000 0.000 0.242 96 G C -0.711 174.188 174.900 -0.001 0.000 1.277 96 G CA 0.197 45.297 45.100 0.002 0.000 0.910 96 G HN 1.669 nan 8.290 nan 0.000 0.576 97 K N -1.222 119.178 120.400 0.001 0.000 2.385 97 K HA 0.807 5.127 4.320 0.000 0.000 0.248 97 K C -0.178 176.423 176.600 0.003 0.000 0.955 97 K CA -0.602 55.685 56.287 -0.000 0.000 0.816 97 K CB 2.642 35.144 32.500 0.003 0.000 1.250 97 K HN 1.541 nan 8.250 nan 0.000 0.434 98 V N -1.433 118.483 119.914 0.003 0.000 2.732 98 V HA 0.627 4.747 4.120 0.000 0.000 0.310 98 V C -0.724 175.379 176.094 0.016 0.000 1.053 98 V CA -0.522 61.782 62.300 0.008 0.000 0.957 98 V CB 1.590 33.417 31.823 0.007 0.000 1.018 98 V HN 0.859 nan 8.190 nan 0.000 0.452 99 T N 3.135 117.701 114.554 0.020 0.000 2.809 99 T HA 0.756 5.106 4.350 0.000 0.000 0.284 99 T C -0.095 174.627 174.700 0.037 0.000 0.992 99 T CA 0.018 62.137 62.100 0.032 0.000 0.957 99 T CB 1.326 70.212 68.868 0.029 0.000 0.942 99 T HN 1.306 nan 8.240 nan 0.000 0.439 100 A N 3.628 126.479 122.820 0.051 0.000 2.260 100 A HA 0.703 5.023 4.320 0.000 0.000 0.314 100 A C 0.106 177.747 177.584 0.095 0.000 1.257 100 A CA -0.754 51.319 52.037 0.061 0.000 0.871 100 A CB 0.516 19.547 19.000 0.052 0.000 1.166 100 A HN 0.790 nan 8.150 nan 0.000 0.522 101 R N 2.720 123.280 120.500 0.100 0.000 2.295 101 R HA 0.619 4.959 4.340 0.000 0.000 0.324 101 R C -0.439 175.986 176.300 0.209 0.000 0.968 101 R CA -0.250 55.948 56.100 0.163 0.000 0.837 101 R CB 1.148 31.489 30.300 0.068 0.000 1.133 101 R HN 0.782 nan 8.270 nan 0.000 0.450 102 A N 3.138 126.132 122.820 0.291 0.000 2.290 102 A HA 0.509 4.829 4.320 0.000 0.000 0.310 102 A C -0.501 177.435 177.584 0.585 0.000 1.202 102 A CA -0.471 51.781 52.037 0.359 0.000 0.837 102 A CB 1.096 20.200 19.000 0.173 0.000 1.139 102 A HN 0.815 nan 8.150 nan 0.000 0.509 103 T N 0.718 115.625 114.554 0.588 0.000 2.912 103 T HA 0.760 5.110 4.350 0.000 0.000 0.299 103 T C -3.236 171.529 174.700 0.109 0.000 1.052 103 T CA -1.956 60.396 62.100 0.420 0.000 0.996 103 T CB 2.136 71.139 68.868 0.224 0.000 1.070 103 T HN 0.413 nan 8.240 nan 0.000 0.465 104 P HA 0.382 nan 4.420 nan 0.000 0.275 104 P C 0.198 177.234 177.300 -0.439 0.000 1.227 104 P CA -0.553 61.985 63.100 -0.937 0.000 0.781 104 P CB 1.385 32.460 31.700 -1.042 0.000 0.906 105 I N 1.155 121.481 120.570 -0.406 0.000 2.947 105 I HA 0.150 4.321 4.170 0.000 0.000 0.263 105 I C 1.074 177.064 176.117 -0.213 0.000 1.130 105 I CA 0.686 61.858 61.300 -0.213 0.000 1.448 105 I CB 0.184 38.107 38.000 -0.128 0.000 1.222 105 I HN 0.440 nan 8.210 nan 0.000 0.453 106 N N 0.884 119.423 118.700 -0.268 0.000 2.521 106 N HA 0.306 5.046 4.740 0.000 0.000 0.269 106 N C -1.752 173.627 175.510 -0.219 0.000 1.079 106 N CA -0.327 52.604 53.050 -0.198 0.000 0.980 106 N CB 2.043 40.460 38.487 -0.116 0.000 1.667 106 N HN -0.036 nan 8.380 nan 0.000 0.498 107 L N 2.760 123.875 121.223 -0.180 0.000 2.324 107 L HA 0.555 4.895 4.340 0.000 0.000 0.274 107 L C 1.036 177.872 176.870 -0.057 0.000 1.012 107 L CA -0.661 54.107 54.840 -0.121 0.000 0.859 107 L CB 1.458 43.440 42.059 -0.129 0.000 1.224 107 L HN 0.519 nan 8.230 nan 0.000 0.429 108 G N 1.561 110.345 108.800 -0.027 0.000 2.613 108 G HA2 0.431 4.391 3.960 0.000 0.000 0.303 108 G HA3 0.431 4.391 3.960 0.000 0.000 0.303 108 G C 0.604 175.508 174.900 0.007 0.000 1.312 108 G CA -0.558 44.535 45.100 -0.012 0.000 1.036 108 G HN 0.611 nan 8.290 nan 0.000 0.513 109 R N -0.546 119.959 120.500 0.007 0.000 2.075 109 R HA -0.024 4.316 4.340 0.000 0.000 0.232 109 R C 1.538 177.851 176.300 0.021 0.000 1.126 109 R CA 1.515 57.623 56.100 0.014 0.000 0.963 109 R CB 0.012 30.317 30.300 0.009 0.000 0.858 109 R HN 0.425 nan 8.270 nan 0.000 0.435 110 N N -0.711 118.001 118.700 0.019 0.000 2.332 110 N HA 0.130 4.870 4.740 0.000 0.000 0.190 110 N C -0.120 175.409 175.510 0.031 0.000 1.117 110 N CA 0.416 53.480 53.050 0.024 0.000 0.883 110 N CB 1.284 39.781 38.487 0.018 0.000 1.089 110 N HN 0.009 nan 8.380 nan 0.000 0.480 111 I N 1.397 121.985 120.570 0.030 0.000 2.619 111 I HA 0.319 4.489 4.170 0.000 0.000 0.292 111 I C -0.513 175.628 176.117 0.041 0.000 1.100 111 I CA -0.423 60.900 61.300 0.039 0.000 1.043 111 I CB 2.219 40.235 38.000 0.027 0.000 1.239 111 I HN -0.176 nan 8.210 nan 0.000 0.420 112 Q N 3.656 123.503 119.800 0.079 0.000 2.365 112 Q HA 0.727 5.067 4.340 0.000 0.000 0.269 112 Q C -1.278 174.778 176.000 0.094 0.000 1.061 112 Q CA -0.829 55.021 55.803 0.079 0.000 0.816 112 Q CB 3.552 32.431 28.738 0.235 0.000 1.325 112 Q HN 0.389 nan 8.270 nan 0.000 0.446 113 V N 1.832 121.720 119.914 -0.042 0.000 2.444 113 V HA 0.452 4.572 4.120 0.000 0.000 0.294 113 V C -1.268 174.760 176.094 -0.108 0.000 1.022 113 V CA -0.776 61.526 62.300 0.004 0.000 0.850 113 V CB 0.890 32.698 31.823 -0.025 0.000 0.992 113 V HN 0.678 nan 8.190 nan 0.000 0.426 114 W N 2.315 123.630 121.300 0.025 0.000 2.689 114 W HA 0.630 5.290 4.660 0.000 0.000 0.340 114 W C 0.038 176.578 176.519 0.035 0.000 1.060 114 W CA -0.436 56.930 57.345 0.036 0.000 1.218 114 W CB 1.556 31.044 29.460 0.047 0.000 1.410 114 W HN 0.469 nan 8.180 nan 0.000 0.528 115 Q N 2.630 122.600 119.800 0.282 0.000 2.293 115 Q HA 0.608 4.948 4.340 0.000 0.000 0.261 115 Q C -1.416 174.720 176.000 0.226 0.000 0.960 115 Q CA -0.594 55.320 55.803 0.186 0.000 0.882 115 Q CB 1.007 29.809 28.738 0.107 0.000 1.275 115 Q HN 0.516 nan 8.270 nan 0.000 0.445 116 I N 3.788 124.454 120.570 0.160 0.000 2.468 116 I HA 0.274 4.444 4.170 0.000 0.000 0.284 116 I C -1.255 174.919 176.117 0.095 0.000 1.038 116 I CA -0.491 60.892 61.300 0.138 0.000 1.083 116 I CB 1.847 39.915 38.000 0.113 0.000 1.223 116 I HN 0.466 nan 8.210 nan 0.000 0.443 117 D N 7.066 127.517 120.400 0.084 0.000 2.217 117 D HA 0.568 5.208 4.640 0.000 0.000 0.243 117 D C -0.252 176.077 176.300 0.049 0.000 1.054 117 D CA -0.083 53.951 54.000 0.057 0.000 0.838 117 D CB 2.078 42.901 40.800 0.038 0.000 1.162 117 D HN 0.270 nan 8.370 nan 0.000 0.472 118 I N 2.244 122.842 120.570 0.047 0.000 2.378 118 I HA 0.416 4.586 4.170 0.000 0.000 0.291 118 I C 0.420 176.554 176.117 0.029 0.000 0.992 118 I CA -0.696 60.628 61.300 0.041 0.000 1.154 118 I CB 1.341 39.372 38.000 0.050 0.000 1.315 118 I HN -0.017 nan 8.210 nan 0.000 0.448 119 R N 2.817 123.328 120.500 0.018 0.000 2.854 119 R HA 0.568 4.908 4.340 0.000 0.000 0.271 119 R C -0.171 176.134 176.300 0.009 0.000 0.996 119 R CA -0.784 55.322 56.100 0.010 0.000 0.961 119 R CB 2.285 32.583 30.300 -0.004 0.000 1.182 119 R HN 0.712 nan 8.270 nan 0.000 0.479 120 T N -2.526 112.032 114.554 0.007 0.000 2.770 120 T HA 0.029 4.379 4.350 0.000 0.000 0.281 120 T C 1.194 175.896 174.700 0.003 0.000 0.981 120 T CA -0.621 61.482 62.100 0.005 0.000 0.955 120 T CB 0.789 69.660 68.868 0.005 0.000 1.060 120 T HN 0.785 nan 8.240 nan 0.000 0.531 121 E N -0.247 119.955 120.200 0.003 0.000 2.409 121 E HA -0.133 4.218 4.350 0.000 0.000 0.198 121 E C 0.985 177.586 176.600 0.002 0.000 1.024 121 E CA 0.736 57.138 56.400 0.003 0.000 0.861 121 E CB -0.056 29.647 29.700 0.005 0.000 0.788 121 E HN 0.579 nan 8.360 nan 0.000 0.521 122 E N 0.790 120.991 120.200 0.001 0.000 2.451 122 E HA 0.056 4.406 4.350 0.000 0.000 0.194 122 E C -0.467 176.131 176.600 -0.003 0.000 1.027 122 E CA -0.178 56.222 56.400 0.000 0.000 0.914 122 E CB 0.078 29.779 29.700 0.002 0.000 1.054 122 E HN 0.286 nan 8.360 nan 0.000 0.461 123 N N 0.970 119.667 118.700 -0.005 0.000 2.741 123 N HA -0.190 4.550 4.740 0.000 0.000 0.251 123 N C -0.661 174.845 175.510 -0.007 0.000 1.112 123 N CA 0.873 53.917 53.050 -0.010 0.000 0.750 123 N CB -1.036 37.442 38.487 -0.016 0.000 1.119 123 N HN 0.150 nan 8.380 nan 0.000 0.561 124 K N 0.420 120.819 120.400 -0.001 0.000 2.234 124 K HA 0.300 4.620 4.320 0.000 0.000 0.282 124 K C -0.089 176.516 176.600 0.008 0.000 1.039 124 K CA -0.914 55.375 56.287 0.003 0.000 0.928 124 K CB 1.200 33.703 32.500 0.007 0.000 1.039 124 K HN 0.005 nan 8.250 nan 0.000 0.470 125 L N 4.556 125.784 121.223 0.009 0.000 2.433 125 L HA -0.001 4.340 4.340 0.000 0.000 0.275 125 L C 0.822 177.708 176.870 0.027 0.000 1.128 125 L CA 0.215 55.065 54.840 0.016 0.000 0.875 125 L CB 0.101 42.169 42.059 0.014 0.000 1.171 125 L HN 0.918 nan 8.230 nan 0.000 0.463 126 C N 2.079 121.400 119.300 0.035 0.000 3.019 126 C HA 0.493 4.953 4.460 0.000 0.000 0.295 126 C C 0.705 175.744 174.990 0.082 0.000 1.256 126 C CA -0.587 58.459 59.018 0.048 0.000 1.706 126 C CB -0.943 26.817 27.740 0.035 0.000 2.153 126 C HN 0.813 nan 8.230 nan 0.000 0.618 127 C N 1.737 121.086 119.300 0.081 0.000 3.090 127 C HA 0.729 5.189 4.460 0.000 0.000 0.347 127 C C -0.958 174.074 174.990 0.071 0.000 1.147 127 C CA -0.123 58.962 59.018 0.112 0.000 1.305 127 C CB 0.953 28.795 27.740 0.169 0.000 1.692 127 C HN 0.832 nan 8.230 nan 0.000 0.506 128 V N 3.098 123.042 119.914 0.051 0.000 2.531 128 V HA 0.933 5.053 4.120 0.000 0.000 0.301 128 V C -0.287 175.824 176.094 0.029 0.000 1.034 128 V CA -0.136 62.186 62.300 0.038 0.000 0.865 128 V CB 1.278 33.116 31.823 0.024 0.000 0.995 128 V HN 1.052 nan 8.190 nan 0.000 0.424 129 S N 3.797 119.525 115.700 0.046 0.000 2.595 129 S HA 0.821 5.291 4.470 0.000 0.000 0.281 129 S C -0.909 173.729 174.600 0.065 0.000 1.117 129 S CA -0.904 57.323 58.200 0.045 0.000 0.873 129 S CB 2.330 65.564 63.200 0.056 0.000 1.108 129 S HN 1.051 nan 8.310 nan 0.000 0.477 130 R N 2.113 122.650 120.500 0.061 0.000 2.575 130 R HA 0.670 5.011 4.340 0.000 0.000 0.293 130 R C -2.015 174.338 176.300 0.089 0.000 0.983 130 R CA -0.694 55.455 56.100 0.082 0.000 0.887 130 R CB 1.439 31.773 30.300 0.056 0.000 1.184 130 R HN 0.594 nan 8.270 nan 0.000 0.445 131 L N 2.617 123.921 121.223 0.134 0.000 2.346 131 L HA 0.565 4.905 4.340 0.000 0.000 0.276 131 L C -1.122 175.841 176.870 0.156 0.000 1.006 131 L CA 0.083 55.000 54.840 0.129 0.000 0.817 131 L CB 2.428 44.562 42.059 0.126 0.000 1.272 131 L HN 0.597 nan 8.230 nan 0.000 0.421 132 T N 6.154 120.774 114.554 0.109 0.000 2.770 132 T HA 0.623 4.973 4.350 0.000 0.000 0.283 132 T C -0.413 174.348 174.700 0.101 0.000 0.988 132 T CA -0.272 61.890 62.100 0.104 0.000 0.957 132 T CB 0.595 69.501 68.868 0.064 0.000 0.930 132 T HN 0.425 nan 8.240 nan 0.000 0.443 133 L N 2.014 123.315 121.223 0.131 0.000 2.342 133 L HA 0.678 5.018 4.340 0.000 0.000 0.271 133 L C 0.338 177.260 176.870 0.087 0.000 1.008 133 L CA -0.985 53.920 54.840 0.109 0.000 0.818 133 L CB 2.054 44.201 42.059 0.148 0.000 1.296 133 L HN 0.520 nan 8.230 nan 0.000 0.427 134 S N 1.253 116.990 115.700 0.061 0.000 2.462 134 S HA 0.529 4.999 4.470 0.000 0.000 0.294 134 S C -0.530 174.100 174.600 0.049 0.000 1.144 134 S CA -0.564 57.665 58.200 0.048 0.000 1.088 134 S CB 1.208 64.428 63.200 0.033 0.000 1.009 134 S HN 0.296 nan 8.310 nan 0.000 0.484 135 V N 6.730 126.673 119.914 0.050 0.000 2.432 135 V HA 0.354 4.474 4.120 0.000 0.000 0.271 135 V C -0.147 175.967 176.094 0.034 0.000 1.046 135 V CA -0.574 61.755 62.300 0.049 0.000 0.945 135 V CB 0.792 32.647 31.823 0.052 0.000 0.992 135 V HN 0.721 nan 8.190 nan 0.000 0.471 136 I N 4.704 125.292 120.570 0.029 0.000 2.312 136 I HA 0.298 4.468 4.170 0.000 0.000 0.290 136 I C 0.139 176.268 176.117 0.021 0.000 1.008 136 I CA -0.355 60.958 61.300 0.021 0.000 1.226 136 I CB 1.052 39.062 38.000 0.016 0.000 1.371 136 I HN 0.620 nan 8.210 nan 0.000 0.468 137 N N 7.892 126.603 118.700 0.019 0.000 2.589 137 N HA 0.440 5.180 4.740 0.000 0.000 0.232 137 N C -0.470 175.049 175.510 0.014 0.000 1.015 137 N CA -0.511 52.550 53.050 0.018 0.000 0.931 137 N CB 0.538 39.036 38.487 0.018 0.000 1.150 137 N HN 0.531 nan 8.380 nan 0.000 0.512 138 L N 0.000 121.230 121.223 0.012 0.000 2.949 138 L HA 0.000 4.340 4.340 0.000 0.000 0.249 138 L CA 0.000 54.846 54.840 0.009 0.000 0.813 138 L CB 0.000 42.063 42.059 0.007 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502