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 2qh9_1_B DATA FIRST_RESID 3 DATA SEQUENCE KWRFLGIDDS FDDRKCCVVG CVTCGGYVEG FLYTEIDIDG LDATDKLISX DATA SEQUENCE VRRSKFREQI KCIFLPGITL GGFNLVDIQR VYRETKIPVV VVXRRKPDXE DATA SEQUENCE EFDSAXRNLE NYELRRKIVE VAGEIHRIGD IYIQTAGLTP SEAEKLVKAS DATA SEQUENCE LIKGNXPEPV RISHLVASAI IHG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.368 176.600 -0.387 0.000 0.988 3 K CA 0.000 56.042 56.287 -0.408 0.000 0.838 3 K CB 0.000 32.204 32.500 -0.493 0.000 1.064 4 W N 2.364 123.517 121.300 -0.245 0.000 2.126 4 W HA 0.303 4.963 4.660 0.000 0.000 0.346 4 W C 0.616 176.810 176.519 -0.542 0.000 1.279 4 W CA -0.238 56.842 57.345 -0.442 0.000 1.259 4 W CB 0.045 29.096 29.460 -0.681 0.000 1.133 4 W HN -0.134 nan 8.180 nan 0.000 0.592 5 R N 0.707 121.089 120.500 -0.196 0.000 2.308 5 R HA 0.371 4.712 4.340 0.000 0.000 0.305 5 R C -0.983 175.148 176.300 -0.282 0.000 1.053 5 R CA -0.128 55.856 56.100 -0.194 0.000 0.957 5 R CB 0.148 30.405 30.300 -0.072 0.000 1.022 5 R HN 0.034 nan 8.270 nan 0.000 0.461 6 F N 2.729 122.728 119.950 0.082 0.000 2.532 6 F HA 0.431 4.958 4.527 0.000 0.000 0.321 6 F C -0.515 175.307 175.800 0.035 0.000 1.089 6 F CA -1.187 56.868 58.000 0.092 0.000 0.926 6 F CB 1.438 40.621 39.000 0.305 0.000 1.168 6 F HN 0.189 nan 8.300 nan 0.000 0.459 7 L N 2.751 124.101 121.223 0.212 0.000 2.294 7 L HA 0.809 5.149 4.340 0.000 0.000 0.283 7 L C -0.248 176.728 176.870 0.176 0.000 1.015 7 L CA -0.174 54.736 54.840 0.116 0.000 0.831 7 L CB 0.871 42.963 42.059 0.056 0.000 1.217 7 L HN 0.618 nan 8.230 nan 0.000 0.420 8 G N 6.074 114.984 108.800 0.184 0.000 2.368 8 G HA2 0.633 4.593 3.960 0.000 0.000 0.320 8 G HA3 0.633 4.593 3.960 0.000 0.000 0.320 8 G C -0.942 174.047 174.900 0.149 0.000 1.158 8 G CA -0.416 44.812 45.100 0.213 0.000 0.912 8 G HN 0.581 nan 8.290 nan 0.000 0.456 9 I N 1.902 122.559 120.570 0.145 0.000 2.474 9 I HA 0.451 4.621 4.170 0.000 0.000 0.294 9 I C -0.755 175.436 176.117 0.124 0.000 1.005 9 I CA -0.577 60.797 61.300 0.123 0.000 1.113 9 I CB 2.350 40.407 38.000 0.096 0.000 1.289 9 I HN 0.318 nan 8.210 nan 0.000 0.436 10 D N 3.624 124.104 120.400 0.133 0.000 2.596 10 D HA 0.398 5.038 4.640 0.000 0.000 0.262 10 D C -1.836 174.546 176.300 0.136 0.000 1.210 10 D CA -0.188 53.900 54.000 0.146 0.000 0.873 10 D CB 2.394 43.311 40.800 0.194 0.000 1.408 10 D HN 0.580 nan 8.370 nan 0.000 0.441 11 D N -0.915 119.580 120.400 0.158 0.000 2.614 11 D HA 0.686 5.326 4.640 0.000 0.000 0.264 11 D C -1.109 175.307 176.300 0.193 0.000 1.092 11 D CA -0.535 53.552 54.000 0.145 0.000 1.071 11 D CB 1.429 42.305 40.800 0.127 0.000 1.443 11 D HN 0.140 nan 8.370 nan 0.000 0.528 12 S N -1.199 114.614 115.700 0.188 0.000 2.547 12 S HA 0.701 5.171 4.470 0.000 0.000 0.270 12 S C -1.439 173.311 174.600 0.250 0.000 1.150 12 S CA -0.870 57.454 58.200 0.207 0.000 0.850 12 S CB 1.012 64.261 63.200 0.082 0.000 1.118 12 S HN 0.542 nan 8.310 nan 0.000 0.461 13 F N 0.372 120.344 119.950 0.037 0.000 2.668 13 F HA 0.875 5.402 4.527 0.001 0.000 0.309 13 F C -0.739 175.061 175.800 -0.000 0.000 1.117 13 F CA -0.963 57.023 58.000 -0.024 0.000 0.951 13 F CB 0.958 39.957 39.000 -0.003 0.000 1.323 13 F HN 0.581 nan 8.300 nan 0.000 0.451 14 D N -0.640 119.789 120.400 0.049 0.000 2.855 14 D HA 0.171 4.812 4.640 0.000 0.000 0.231 14 D C 0.331 176.705 176.300 0.124 0.000 1.225 14 D CA 0.183 54.184 54.000 0.003 0.000 1.074 14 D CB -0.467 40.304 40.800 -0.048 0.000 1.235 14 D HN 0.551 nan 8.370 nan 0.000 0.635 15 D N -0.846 119.600 120.400 0.078 0.000 2.348 15 D HA -0.048 4.592 4.640 0.000 0.000 0.216 15 D C 1.243 177.594 176.300 0.085 0.000 0.970 15 D CA 0.632 54.686 54.000 0.090 0.000 0.889 15 D CB 0.335 41.168 40.800 0.055 0.000 0.912 15 D HN 0.317 nan 8.370 nan 0.000 0.524 16 R N -0.709 119.836 120.500 0.075 0.000 2.444 16 R HA 0.240 4.580 4.340 0.000 0.000 0.201 16 R C 0.673 177.006 176.300 0.056 0.000 0.861 16 R CA -0.102 56.030 56.100 0.054 0.000 1.034 16 R CB 1.004 31.324 30.300 0.034 0.000 1.347 16 R HN -0.027 nan 8.270 nan 0.000 0.659 17 K N 0.458 120.898 120.400 0.066 0.000 2.426 17 K HA 0.399 4.719 4.320 0.000 0.000 0.251 17 K C -1.842 174.813 176.600 0.092 0.000 0.941 17 K CA -0.685 55.636 56.287 0.056 0.000 0.808 17 K CB 2.564 35.087 32.500 0.037 0.000 1.265 17 K HN 0.079 nan 8.250 nan 0.000 0.432 18 C N 5.094 124.431 119.300 0.061 0.000 2.397 18 C HA 0.691 5.151 4.460 0.000 0.000 0.325 18 C C -0.331 174.658 174.990 -0.003 0.000 1.201 18 C CA -0.566 58.497 59.018 0.074 0.000 1.377 18 C CB -0.973 26.772 27.740 0.008 0.000 2.038 18 C HN 0.883 nan 8.230 nan 0.000 0.457 19 C N 5.345 124.645 119.300 0.001 0.000 2.435 19 C HA 0.913 5.374 4.460 0.000 0.000 0.333 19 C C -0.444 174.485 174.990 -0.101 0.000 1.202 19 C CA -0.464 58.481 59.018 -0.122 0.000 1.830 19 C CB 0.342 28.069 27.740 -0.022 0.000 2.326 19 C HN 0.774 nan 8.230 nan 0.000 0.507 20 V N 3.469 123.248 119.914 -0.225 0.000 2.448 20 V HA 0.625 4.746 4.120 0.000 0.000 0.295 20 V C -0.196 175.846 176.094 -0.088 0.000 1.025 20 V CA -0.283 61.956 62.300 -0.101 0.000 0.859 20 V CB 1.512 33.281 31.823 -0.089 0.000 0.988 20 V HN 0.890 nan 8.190 nan 0.000 0.431 21 V N 3.400 123.349 119.914 0.058 0.000 2.495 21 V HA 0.829 4.949 4.120 0.000 0.000 0.298 21 V C 0.545 176.747 176.094 0.180 0.000 1.031 21 V CA -0.326 62.074 62.300 0.166 0.000 0.871 21 V CB 1.983 33.934 31.823 0.213 0.000 0.988 21 V HN 0.964 nan 8.190 nan 0.000 0.432 22 G N 1.810 110.739 108.800 0.215 0.000 2.416 22 G HA2 0.566 4.526 3.960 0.000 0.000 0.329 22 G HA3 0.566 4.526 3.960 0.000 0.000 0.329 22 G C -1.113 173.898 174.900 0.185 0.000 1.173 22 G CA -0.442 44.759 45.100 0.169 0.000 0.929 22 G HN 0.864 nan 8.290 nan 0.000 0.475 23 C N 2.204 121.534 119.300 0.049 0.000 2.547 23 C HA 0.734 5.194 4.460 0.000 0.000 0.313 23 C C -0.479 174.373 174.990 -0.230 0.000 1.191 23 C CA -0.359 58.515 59.018 -0.240 0.000 1.474 23 C CB 0.728 28.368 27.740 -0.167 0.000 2.081 23 C HN 0.556 nan 8.230 nan 0.000 0.476 24 V N 5.951 125.618 119.914 -0.412 0.000 2.384 24 V HA 0.639 4.759 4.120 0.000 0.000 0.287 24 V C 0.515 176.393 176.094 -0.361 0.000 1.020 24 V CA -0.026 62.048 62.300 -0.376 0.000 0.850 24 V CB 1.788 33.206 31.823 -0.675 0.000 0.987 24 V HN 1.026 nan 8.190 nan 0.000 0.436 25 T N 0.989 115.455 114.554 -0.147 0.000 2.908 25 T HA 0.599 4.949 4.350 0.000 0.000 0.290 25 T C -0.684 174.027 174.700 0.019 0.000 1.034 25 T CA -0.774 61.289 62.100 -0.062 0.000 1.010 25 T CB 1.740 70.627 68.868 0.033 0.000 1.068 25 T HN 0.698 nan 8.240 nan 0.000 0.481 26 C N 2.052 121.389 119.300 0.061 0.000 2.383 26 C HA 0.758 5.219 4.460 0.000 0.000 0.330 26 C C 1.411 176.471 174.990 0.115 0.000 1.168 26 C CA 0.804 59.864 59.018 0.069 0.000 1.374 26 C CB -0.639 27.125 27.740 0.040 0.000 2.014 26 C HN 1.810 nan 8.230 nan 0.000 0.439 27 G N 3.951 112.826 108.800 0.125 0.000 2.225 27 G HA2 0.118 4.079 3.960 0.000 0.000 0.267 27 G HA3 0.118 4.079 3.960 0.000 0.000 0.267 27 G C 1.328 176.308 174.900 0.134 0.000 1.024 27 G CA 1.291 46.460 45.100 0.115 0.000 0.784 27 G HN 2.726 nan 8.290 nan 0.000 0.507 28 G N -1.959 106.933 108.800 0.152 0.000 2.199 28 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 28 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 28 G C 0.400 175.369 174.900 0.116 0.000 0.982 28 G CA 0.706 45.876 45.100 0.116 0.000 0.632 28 G HN 1.958 nan 8.290 nan 0.000 0.529 29 Y N 1.886 122.192 120.300 0.010 0.000 2.359 29 Y HA 0.518 5.068 4.550 0.000 0.000 0.334 29 Y C 0.655 176.532 175.900 -0.038 0.000 1.058 29 Y CA -0.614 57.484 58.100 -0.004 0.000 1.244 29 Y CB 1.106 39.564 38.460 -0.004 0.000 1.187 29 Y HN 0.145 nan 8.280 nan 0.000 0.510 30 V N 7.978 127.553 119.914 -0.564 0.000 2.479 30 V HA 0.015 4.135 4.120 0.000 0.000 0.281 30 V C 0.497 176.261 176.094 -0.550 0.000 1.031 30 V CA 0.517 62.526 62.300 -0.485 0.000 1.038 30 V CB 0.996 32.612 31.823 -0.345 0.000 0.981 30 V HN 0.939 nan 8.190 nan 0.000 0.478 31 E N 2.933 122.890 120.200 -0.405 0.000 2.434 31 E HA 0.370 4.720 4.350 0.000 0.000 0.207 31 E C 0.739 177.222 176.600 -0.196 0.000 0.929 31 E CA 0.485 56.737 56.400 -0.246 0.000 1.001 31 E CB 1.316 30.859 29.700 -0.262 0.000 1.016 31 E HN 0.859 nan 8.360 nan 0.000 0.502 32 G N 0.201 108.753 108.800 -0.414 0.000 2.466 32 G HA2 0.474 4.434 3.960 0.000 0.000 0.291 32 G HA3 0.474 4.434 3.960 0.000 0.000 0.291 32 G C -1.861 172.757 174.900 -0.470 0.000 1.460 32 G CA -0.832 44.161 45.100 -0.177 0.000 0.791 32 G HN -0.023 nan 8.290 nan 0.000 0.505 33 F N -0.791 119.205 119.950 0.078 0.000 2.599 33 F HA 0.796 5.323 4.527 0.000 0.000 0.311 33 F C -0.000 175.872 175.800 0.121 0.000 1.076 33 F CA -0.768 57.280 58.000 0.079 0.000 0.937 33 F CB 2.512 41.552 39.000 0.067 0.000 1.282 33 F HN 0.326 nan 8.300 nan 0.000 0.460 34 L N 1.886 123.309 121.223 0.332 0.000 2.371 34 L HA 0.587 4.927 4.340 0.000 0.000 0.262 34 L C -1.733 175.321 176.870 0.305 0.000 1.006 34 L CA -1.145 53.852 54.840 0.261 0.000 0.818 34 L CB 2.732 44.899 42.059 0.180 0.000 1.354 34 L HN 0.626 nan 8.230 nan 0.000 0.415 35 Y N 0.591 120.955 120.300 0.107 0.000 2.470 35 Y HA 0.640 5.190 4.550 0.000 0.000 0.341 35 Y C -0.728 175.207 175.900 0.058 0.000 1.021 35 Y CA -0.265 57.881 58.100 0.077 0.000 1.025 35 Y CB 2.384 40.876 38.460 0.054 0.000 1.266 35 Y HN 0.588 nan 8.280 nan 0.000 0.448 36 T N 3.798 118.029 114.554 -0.539 0.000 2.816 36 T HA 0.484 4.834 4.350 0.000 0.000 0.299 36 T C -1.762 172.574 174.700 -0.608 0.000 1.230 36 T CA -0.635 61.205 62.100 -0.434 0.000 1.007 36 T CB 1.618 70.401 68.868 -0.142 0.000 1.289 36 T HN 0.752 nan 8.240 nan 0.000 0.508 37 E N 1.124 121.145 120.200 -0.298 0.000 2.227 37 E HA 0.714 5.064 4.350 0.000 0.000 0.268 37 E C -0.543 175.995 176.600 -0.104 0.000 0.907 37 E CA -0.810 55.475 56.400 -0.192 0.000 0.786 37 E CB 2.185 31.834 29.700 -0.084 0.000 1.191 37 E HN 0.632 nan 8.360 nan 0.000 0.411 38 I N -2.378 118.143 120.570 -0.082 0.000 3.145 38 I HA 0.546 4.716 4.170 0.000 0.000 0.313 38 I C -0.999 175.086 176.117 -0.054 0.000 1.122 38 I CA -1.182 60.082 61.300 -0.061 0.000 0.987 38 I CB 2.110 40.072 38.000 -0.064 0.000 1.236 38 I HN 0.171 nan 8.210 nan 0.000 0.453 39 D N 3.370 123.741 120.400 -0.049 0.000 2.348 39 D HA 0.395 5.035 4.640 0.000 0.000 0.253 39 D C 0.147 176.394 176.300 -0.090 0.000 1.161 39 D CA 0.181 54.152 54.000 -0.048 0.000 0.876 39 D CB 1.486 42.268 40.800 -0.030 0.000 1.160 39 D HN 0.396 nan 8.370 nan 0.000 0.459 40 I N 2.689 123.197 120.570 -0.103 0.000 2.741 40 I HA -0.161 4.009 4.170 0.000 0.000 0.288 40 I C 0.693 176.726 176.117 -0.140 0.000 1.192 40 I CA 0.459 61.639 61.300 -0.200 0.000 1.426 40 I CB 0.179 38.104 38.000 -0.125 0.000 1.367 40 I HN 0.329 nan 8.210 nan 0.000 0.563 41 D N 3.631 123.922 120.400 -0.181 0.000 2.983 41 D HA -0.152 4.488 4.640 0.000 0.000 0.225 41 D C 0.529 176.831 176.300 0.004 0.000 1.174 41 D CA 1.229 55.208 54.000 -0.034 0.000 0.831 41 D CB -1.166 39.651 40.800 0.028 0.000 1.104 41 D HN 0.818 nan 8.370 nan 0.000 0.421 42 G N -0.925 107.859 108.800 -0.026 0.000 2.574 42 G HA2 0.601 4.562 3.960 0.000 0.000 0.248 42 G HA3 0.601 4.562 3.960 0.000 0.000 0.248 42 G C 0.971 175.872 174.900 0.001 0.000 1.422 42 G CA -0.448 44.645 45.100 -0.011 0.000 1.051 42 G HN 0.218 nan 8.290 nan 0.000 0.560 43 L N -0.119 121.103 121.223 -0.002 0.000 3.217 43 L HA 0.209 4.549 4.340 0.000 0.000 0.288 43 L C 1.165 178.034 176.870 -0.001 0.000 1.202 43 L CA 0.151 54.992 54.840 0.003 0.000 1.027 43 L CB 0.629 42.690 42.059 0.002 0.000 1.427 43 L HN 0.607 nan 8.230 nan 0.000 0.600 44 D N 0.425 120.821 120.400 -0.007 0.000 2.340 44 D HA 0.014 4.654 4.640 0.000 0.000 0.220 44 D C 1.645 177.939 176.300 -0.009 0.000 1.039 44 D CA 0.684 54.679 54.000 -0.008 0.000 0.866 44 D CB 0.429 41.222 40.800 -0.011 0.000 0.913 44 D HN 0.144 nan 8.370 nan 0.000 0.523 45 A N 0.794 123.609 122.820 -0.008 0.000 1.902 45 A HA -0.142 4.178 4.320 0.000 0.000 0.217 45 A C 2.267 179.852 177.584 0.002 0.000 1.181 45 A CA 1.939 53.971 52.037 -0.008 0.000 0.623 45 A CB -1.000 17.998 19.000 -0.004 0.000 0.818 45 A HN 0.289 nan 8.150 nan 0.000 0.443 46 T N 0.289 114.847 114.554 0.007 0.000 2.708 46 T HA -0.132 4.218 4.350 0.000 0.000 0.266 46 T C 1.550 176.255 174.700 0.008 0.000 1.037 46 T CA 1.507 63.614 62.100 0.011 0.000 1.146 46 T CB -0.430 68.446 68.868 0.013 0.000 0.865 46 T HN 0.452 nan 8.240 nan 0.000 0.435 47 D N 1.104 121.506 120.400 0.004 0.000 2.092 47 D HA -0.073 4.567 4.640 0.000 0.000 0.193 47 D C 2.324 178.625 176.300 0.002 0.000 0.994 47 D CA 0.952 54.953 54.000 0.002 0.000 0.828 47 D CB -0.179 40.622 40.800 0.000 0.000 0.963 47 D HN 0.174 nan 8.370 nan 0.000 0.450 48 K N 0.335 120.733 120.400 -0.003 0.000 2.074 48 K HA -0.137 4.183 4.320 0.000 0.000 0.209 48 K C 2.260 178.860 176.600 -0.001 0.000 1.048 48 K CA 0.487 56.770 56.287 -0.007 0.000 0.926 48 K CB -0.697 31.790 32.500 -0.022 0.000 0.713 48 K HN 0.153 nan 8.250 nan 0.000 0.444 49 L N 0.897 122.122 121.223 0.004 0.000 2.027 49 L HA -0.100 4.240 4.340 0.000 0.000 0.206 49 L C 2.321 179.203 176.870 0.021 0.000 1.074 49 L CA 1.272 56.121 54.840 0.014 0.000 0.745 49 L CB -0.466 41.604 42.059 0.019 0.000 0.898 49 L HN 0.097 nan 8.230 nan 0.000 0.433 50 I N -1.752 118.828 120.570 0.017 0.000 2.179 50 I HA -0.247 3.923 4.170 0.000 0.000 0.242 50 I C 1.833 177.961 176.117 0.017 0.000 1.088 50 I CA 0.526 61.835 61.300 0.016 0.000 1.357 50 I CB -0.423 37.582 38.000 0.009 0.000 1.051 50 I HN 0.167 nan 8.210 nan 0.000 0.409 54 R N 0.155 120.681 120.500 0.043 0.000 2.038 54 R HA 0.298 4.638 4.340 0.000 0.000 0.214 54 R C 2.061 178.380 176.300 0.031 0.000 1.249 54 R CA 0.683 56.801 56.100 0.031 0.000 1.025 54 R CB -0.116 30.196 30.300 0.020 0.000 0.911 54 R HN 0.243 nan 8.270 nan 0.000 0.456 55 R N 0.630 121.149 120.500 0.032 0.000 2.418 55 R HA -0.285 4.055 4.340 0.000 0.000 0.161 55 R C 0.762 177.088 176.300 0.043 0.000 0.790 55 R CA 2.361 58.486 56.100 0.041 0.000 0.202 55 R CB -1.490 28.843 30.300 0.056 0.000 0.596 55 R HN 0.315 nan 8.270 nan 0.000 0.227 56 S N 0.024 115.761 115.700 0.062 0.000 2.614 56 S HA 0.126 4.596 4.470 0.000 0.000 0.265 56 S C 1.046 175.673 174.600 0.045 0.000 1.303 56 S CA 0.277 58.531 58.200 0.089 0.000 1.000 56 S CB 1.413 64.701 63.200 0.146 0.000 0.935 56 S HN 0.482 nan 8.310 nan 0.000 0.551 57 K N 1.050 121.448 120.400 -0.004 0.000 2.393 57 K HA 0.144 4.464 4.320 0.000 0.000 0.193 57 K C 0.241 176.651 176.600 -0.318 0.000 1.026 57 K CA 0.518 56.691 56.287 -0.190 0.000 1.064 57 K CB -0.160 32.157 32.500 -0.304 0.000 0.833 57 K HN 0.585 nan 8.250 nan 0.000 0.521 58 F N 2.155 122.116 119.950 0.018 0.000 2.678 58 F HA 0.281 4.808 4.527 0.000 0.000 0.305 58 F C 1.933 177.740 175.800 0.011 0.000 1.090 58 F CA -0.641 57.367 58.000 0.013 0.000 1.272 58 F CB 0.376 39.383 39.000 0.011 0.000 1.060 58 F HN -0.001 nan 8.300 nan 0.000 0.576 59 R N 0.976 121.563 120.500 0.144 0.000 2.139 59 R HA -0.175 4.165 4.340 0.000 0.000 0.243 59 R C 0.877 177.219 176.300 0.069 0.000 1.145 59 R CA 2.078 58.236 56.100 0.097 0.000 0.976 59 R CB -0.741 29.595 30.300 0.060 0.000 0.866 59 R HN 0.274 nan 8.270 nan 0.000 0.449 60 E N -0.073 120.161 120.200 0.057 0.000 2.463 60 E HA 0.044 4.394 4.350 0.000 0.000 0.193 60 E C 0.993 177.626 176.600 0.055 0.000 1.041 60 E CA 0.016 56.441 56.400 0.041 0.000 0.879 60 E CB 0.634 30.347 29.700 0.022 0.000 0.997 60 E HN 0.479 nan 8.360 nan 0.000 0.478 61 Q N -0.001 119.852 119.800 0.089 0.000 2.246 61 Q HA 0.126 4.466 4.340 0.000 0.000 0.222 61 Q C 0.018 176.064 176.000 0.077 0.000 0.851 61 Q CA -0.139 55.725 55.803 0.101 0.000 0.945 61 Q CB 1.036 29.873 28.738 0.165 0.000 1.122 61 Q HN 0.175 nan 8.270 nan 0.000 0.508 62 I N 2.053 122.663 120.570 0.066 0.000 2.452 62 I HA -0.028 4.142 4.170 0.000 0.000 0.287 62 I C 1.200 177.302 176.117 -0.025 0.000 1.079 62 I CA 0.369 61.681 61.300 0.021 0.000 1.387 62 I CB 1.078 39.101 38.000 0.039 0.000 1.404 62 I HN 0.004 nan 8.210 nan 0.000 0.522 63 K N 6.613 126.957 120.400 -0.093 0.000 2.007 63 K HA -0.036 4.284 4.320 0.000 0.000 0.206 63 K C 0.335 176.859 176.600 -0.126 0.000 1.047 63 K CA 1.257 57.442 56.287 -0.170 0.000 0.937 63 K CB 0.209 32.475 32.500 -0.390 0.000 0.718 63 K HN 0.868 nan 8.250 nan 0.000 0.438 64 C N -1.953 117.305 119.300 -0.071 0.000 3.288 64 C HA 0.648 5.109 4.460 0.000 0.000 0.318 64 C C -0.600 174.244 174.990 -0.243 0.000 1.356 64 C CA -1.746 57.157 59.018 -0.192 0.000 1.359 64 C CB 0.342 27.863 27.740 -0.365 0.000 1.688 64 C HN 0.194 nan 8.230 nan 0.000 0.467 65 I N 1.835 122.246 120.570 -0.264 0.000 2.336 65 I HA 0.492 4.662 4.170 0.000 0.000 0.292 65 I C -0.785 175.149 176.117 -0.304 0.000 0.991 65 I CA -0.059 61.131 61.300 -0.184 0.000 1.227 65 I CB 0.928 38.895 38.000 -0.055 0.000 1.366 65 I HN 0.487 nan 8.210 nan 0.000 0.466 66 F N 6.516 126.480 119.950 0.022 0.000 2.436 66 F HA 0.583 5.110 4.527 0.001 0.000 0.340 66 F C -0.054 175.749 175.800 0.005 0.000 1.113 66 F CA -0.518 57.474 58.000 -0.013 0.000 1.022 66 F CB 1.150 40.118 39.000 -0.054 0.000 1.128 66 F HN 0.138 nan 8.300 nan 0.000 0.466 67 L N 4.924 126.263 121.223 0.193 0.000 2.341 67 L HA 0.488 4.828 4.340 0.000 0.000 0.267 67 L C -1.741 175.185 176.870 0.093 0.000 1.009 67 L CA -1.757 53.154 54.840 0.117 0.000 0.819 67 L CB 2.632 44.736 42.059 0.076 0.000 1.323 67 L HN 0.341 nan 8.230 nan 0.000 0.425 68 P HA 0.171 nan 4.420 nan 0.000 0.255 68 P C 0.210 177.524 177.300 0.022 0.000 1.248 68 P CA 0.322 63.443 63.100 0.034 0.000 0.807 68 P CB 0.887 32.603 31.700 0.028 0.000 1.150 69 G N 0.622 109.437 108.800 0.025 0.000 2.313 69 G HA2 0.191 4.151 3.960 0.000 0.000 0.296 69 G HA3 0.191 4.151 3.960 0.000 0.000 0.296 69 G C 0.031 174.935 174.900 0.007 0.000 1.356 69 G CA -0.403 44.695 45.100 -0.004 0.000 0.833 69 G HN 0.033 nan 8.290 nan 0.000 0.552 70 I N -1.695 118.866 120.570 -0.016 0.000 3.419 70 I HA 0.247 4.417 4.170 0.000 0.000 0.286 70 I C 1.287 177.438 176.117 0.057 0.000 1.268 70 I CA 0.838 62.146 61.300 0.014 0.000 1.414 70 I CB 0.083 38.082 38.000 -0.002 0.000 1.074 70 I HN 0.387 nan 8.210 nan 0.000 0.457 71 T N 1.970 116.565 114.554 0.069 0.000 2.987 71 T HA 0.532 4.882 4.350 0.000 0.000 0.288 71 T C -0.188 174.551 174.700 0.064 0.000 0.981 71 T CA -0.368 61.812 62.100 0.133 0.000 1.031 71 T CB -0.149 68.839 68.868 0.200 0.000 0.976 71 T HN 0.209 nan 8.240 nan 0.000 0.612 72 L N 2.243 123.485 121.223 0.032 0.000 2.344 72 L HA 0.659 5.000 4.340 0.000 0.000 0.272 72 L C 1.359 178.144 176.870 -0.142 0.000 1.035 72 L CA -0.872 53.960 54.840 -0.014 0.000 0.807 72 L CB 1.080 43.140 42.059 0.001 0.000 1.237 72 L HN 0.853 nan 8.230 nan 0.000 0.442 73 G N 1.499 110.148 108.800 -0.251 0.000 2.305 73 G HA2 -0.064 3.896 3.960 0.000 0.000 0.287 73 G HA3 -0.064 3.896 3.960 0.000 0.000 0.287 73 G C 0.873 175.158 174.900 -1.026 0.000 1.036 73 G CA 0.777 45.476 45.100 -0.668 0.000 0.887 73 G HN 1.419 nan 8.290 nan 0.000 0.505 74 G N -0.787 107.466 108.800 -0.913 0.000 4.163 74 G HA2 -0.212 3.748 3.960 0.000 0.000 0.300 74 G HA3 -0.212 3.748 3.960 0.000 0.000 0.300 74 G C 0.568 175.140 174.900 -0.547 0.000 1.488 74 G CA 0.768 45.440 45.100 -0.713 0.000 1.052 74 G HN 1.125 nan 8.290 nan 0.000 0.687 75 F N 2.361 122.252 119.950 -0.098 0.000 2.791 75 F HA 0.475 5.002 4.527 0.001 0.000 0.308 75 F C 0.706 176.488 175.800 -0.030 0.000 1.138 75 F CA -1.059 56.927 58.000 -0.023 0.000 1.294 75 F CB 0.453 39.405 39.000 -0.081 0.000 0.975 75 F HN 0.203 nan 8.300 nan 0.000 0.512 76 N N 2.470 121.200 118.700 0.050 0.000 2.605 76 N HA 0.162 4.902 4.740 0.000 0.000 0.258 76 N C -0.466 175.079 175.510 0.057 0.000 1.156 76 N CA 0.206 53.271 53.050 0.025 0.000 1.008 76 N CB 0.043 38.500 38.487 -0.049 0.000 1.354 76 N HN 0.232 nan 8.380 nan 0.000 0.509 77 L N 1.728 123.009 121.223 0.097 0.000 2.417 77 L HA 0.323 4.663 4.340 0.000 0.000 0.268 77 L C 0.259 177.167 176.870 0.062 0.000 1.158 77 L CA -0.836 54.072 54.840 0.113 0.000 0.819 77 L CB 1.004 43.156 42.059 0.155 0.000 1.112 77 L HN 0.006 nan 8.230 nan 0.000 0.458 78 V N 1.341 121.288 119.914 0.055 0.000 2.383 78 V HA 0.093 4.213 4.120 0.000 0.000 0.275 78 V C 0.039 176.152 176.094 0.033 0.000 1.036 78 V CA -0.504 61.818 62.300 0.037 0.000 0.889 78 V CB 1.454 33.298 31.823 0.034 0.000 0.985 78 V HN 0.654 nan 8.190 nan 0.000 0.459 79 D N 4.916 125.333 120.400 0.028 0.000 2.422 79 D HA 0.139 4.779 4.640 0.000 0.000 0.227 79 D C 1.233 177.553 176.300 0.033 0.000 1.190 79 D CA -0.322 53.693 54.000 0.025 0.000 0.905 79 D CB 0.912 41.724 40.800 0.019 0.000 1.034 79 D HN 0.605 nan 8.370 nan 0.000 0.507 80 I N 0.639 121.228 120.570 0.032 0.000 2.493 80 I HA -0.177 3.993 4.170 0.000 0.000 0.254 80 I C 1.578 177.739 176.117 0.073 0.000 1.160 80 I CA 0.424 61.749 61.300 0.042 0.000 1.445 80 I CB -0.041 37.973 38.000 0.022 0.000 1.086 80 I HN 0.174 nan 8.210 nan 0.000 0.433 81 Q N 1.486 121.328 119.800 0.070 0.000 2.079 81 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 81 Q C 2.375 178.445 176.000 0.115 0.000 0.974 81 Q CA 1.687 57.559 55.803 0.116 0.000 0.840 81 Q CB -0.339 28.448 28.738 0.081 0.000 0.898 81 Q HN 0.596 nan 8.270 nan 0.000 0.430 82 R N 0.141 120.678 120.500 0.062 0.000 2.075 82 R HA -0.091 4.249 4.340 0.000 0.000 0.232 82 R C 2.276 178.596 176.300 0.032 0.000 1.126 82 R CA 0.969 57.089 56.100 0.033 0.000 0.963 82 R CB -0.061 30.250 30.300 0.018 0.000 0.858 82 R HN 0.032 nan 8.270 nan 0.000 0.435 83 V N 0.362 120.307 119.914 0.052 0.000 2.287 83 V HA -0.297 3.824 4.120 0.000 0.000 0.248 83 V C 2.032 178.172 176.094 0.077 0.000 1.053 83 V CA 2.088 64.420 62.300 0.053 0.000 1.027 83 V CB -0.785 31.071 31.823 0.056 0.000 0.646 83 V HN 0.434 nan 8.190 nan 0.000 0.447 84 Y N 1.320 121.611 120.300 -0.015 0.000 2.181 84 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 84 Y C 2.664 178.555 175.900 -0.016 0.000 1.146 84 Y CA 1.634 59.722 58.100 -0.021 0.000 1.164 84 Y CB -0.323 38.123 38.460 -0.024 0.000 0.982 84 Y HN 0.099 nan 8.280 nan 0.000 0.515 85 R N 0.150 120.528 120.500 -0.203 0.000 2.075 85 R HA -0.115 4.226 4.340 0.000 0.000 0.232 85 R C 2.157 178.337 176.300 -0.200 0.000 1.126 85 R CA 1.710 57.632 56.100 -0.297 0.000 0.963 85 R CB -0.305 29.916 30.300 -0.132 0.000 0.858 85 R HN 0.503 nan 8.270 nan 0.000 0.435 86 E N -0.259 119.879 120.200 -0.104 0.000 2.158 86 E HA -0.101 4.249 4.350 0.000 0.000 0.191 86 E C 1.876 178.439 176.600 -0.063 0.000 0.982 86 E CA 1.628 57.987 56.400 -0.068 0.000 0.823 86 E CB 0.124 29.804 29.700 -0.033 0.000 0.766 86 E HN 0.422 nan 8.360 nan 0.000 0.468 87 T N -2.032 112.488 114.554 -0.057 0.000 3.044 87 T HA 0.076 4.426 4.350 0.000 0.000 0.255 87 T C 0.978 175.647 174.700 -0.052 0.000 1.073 87 T CA 0.252 62.333 62.100 -0.031 0.000 1.125 87 T CB 0.106 68.979 68.868 0.008 0.000 0.908 87 T HN 0.035 nan 8.240 nan 0.000 0.480 88 K N 0.322 120.644 120.400 -0.130 0.000 3.547 88 K HA -0.130 4.190 4.320 0.000 0.000 0.309 88 K C -0.406 176.200 176.600 0.011 0.000 1.324 88 K CA 0.912 57.102 56.287 -0.162 0.000 0.988 88 K CB -2.050 30.389 32.500 -0.102 0.000 1.261 88 K HN 0.536 nan 8.250 nan 0.000 0.444 89 I N 2.874 123.491 120.570 0.078 0.000 2.331 89 I HA 0.216 4.386 4.170 0.000 0.000 0.292 89 I C -1.864 174.399 176.117 0.244 0.000 0.998 89 I CA -2.409 58.963 61.300 0.120 0.000 1.267 89 I CB 0.858 38.888 38.000 0.050 0.000 1.386 89 I HN -0.193 nan 8.210 nan 0.000 0.476 90 P HA 0.106 nan 4.420 nan 0.000 0.272 90 P C -0.698 176.544 177.300 -0.097 0.000 1.223 90 P CA -0.117 62.956 63.100 -0.045 0.000 0.784 90 P CB 1.187 32.766 31.700 -0.202 0.000 0.923 91 V N 2.469 122.304 119.914 -0.131 0.000 2.540 91 V HA 0.306 4.427 4.120 0.000 0.000 0.302 91 V C 0.093 176.119 176.094 -0.114 0.000 1.035 91 V CA -0.678 61.561 62.300 -0.102 0.000 0.873 91 V CB 2.175 33.983 31.823 -0.025 0.000 0.992 91 V HN 0.240 nan 8.190 nan 0.000 0.428 92 V N 5.211 125.060 119.914 -0.109 0.000 2.407 92 V HA 0.419 4.540 4.120 0.000 0.000 0.291 92 V C -0.196 175.963 176.094 0.108 0.000 1.018 92 V CA -0.688 61.616 62.300 0.006 0.000 0.842 92 V CB 1.884 33.743 31.823 0.059 0.000 0.996 92 V HN 0.602 nan 8.190 nan 0.000 0.426 93 V N 6.361 126.322 119.914 0.079 0.000 2.406 93 V HA 0.459 4.579 4.120 0.000 0.000 0.272 93 V C 0.225 176.371 176.094 0.085 0.000 1.043 93 V CA -0.092 62.254 62.300 0.078 0.000 0.915 93 V CB 1.329 33.173 31.823 0.035 0.000 0.988 93 V HN 0.648 nan 8.190 nan 0.000 0.466 97 R N 1.990 122.546 120.500 0.094 0.000 2.437 97 R HA 0.298 4.638 4.340 0.000 0.000 0.310 97 R C -0.569 175.664 176.300 -0.112 0.000 0.955 97 R CA -0.700 55.421 56.100 0.036 0.000 0.851 97 R CB 1.991 32.289 30.300 -0.003 0.000 1.161 97 R HN -0.156 nan 8.270 nan 0.000 0.446 98 K N 5.061 125.232 120.400 -0.382 0.000 2.366 98 K HA 0.047 4.367 4.320 0.000 0.000 0.279 98 K C -1.810 174.587 176.600 -0.339 0.000 1.098 98 K CA -0.946 54.887 56.287 -0.756 0.000 1.087 98 K CB 0.306 32.248 32.500 -0.931 0.000 0.901 98 K HN 0.373 nan 8.250 nan 0.000 0.463 99 P HA 0.101 nan 4.420 nan 0.000 0.276 99 P C -0.497 176.726 177.300 -0.129 0.000 1.243 99 P CA -0.202 62.799 63.100 -0.165 0.000 0.768 99 P CB 0.905 32.483 31.700 -0.203 0.000 0.856 103 E N 0.831 121.078 120.200 0.079 0.000 2.204 103 E HA -0.099 4.252 4.350 0.000 0.000 0.194 103 E C 1.577 178.237 176.600 0.100 0.000 0.989 103 E CA 0.842 57.287 56.400 0.075 0.000 0.824 103 E CB -0.055 29.693 29.700 0.081 0.000 0.756 103 E HN 0.180 nan 8.360 nan 0.000 0.477 104 F N 1.773 121.727 119.950 0.006 0.000 2.186 104 F HA -0.146 4.381 4.527 0.000 0.000 0.299 104 F C 1.973 177.736 175.800 -0.061 0.000 1.090 104 F CA 1.707 59.708 58.000 0.002 0.000 1.307 104 F CB -0.019 39.000 39.000 0.032 0.000 1.019 104 F HN -0.038 nan 8.300 nan 0.000 0.489 105 D N -0.729 119.701 120.400 0.051 0.000 2.219 105 D HA -0.157 4.484 4.640 0.000 0.000 0.205 105 D C 2.271 178.522 176.300 -0.081 0.000 0.970 105 D CA 1.375 55.384 54.000 0.015 0.000 0.851 105 D CB -0.025 40.848 40.800 0.122 0.000 0.943 105 D HN 0.363 nan 8.370 nan 0.000 0.488 106 S N 0.003 115.646 115.700 -0.096 0.000 2.348 106 S HA 0.117 4.587 4.470 0.000 0.000 0.219 106 S C 1.342 175.825 174.600 -0.194 0.000 1.033 106 S CA 0.299 58.423 58.200 -0.126 0.000 0.974 106 S CB -0.587 62.572 63.200 -0.070 0.000 0.868 106 S HN 0.284 nan 8.310 nan 0.000 0.459 110 N N 1.500 120.114 118.700 -0.144 0.000 2.396 110 N HA 0.145 4.885 4.740 0.000 0.000 0.180 110 N C 0.529 176.011 175.510 -0.048 0.000 1.028 110 N CA 0.841 53.840 53.050 -0.084 0.000 0.893 110 N CB 0.025 38.477 38.487 -0.059 0.000 0.967 110 N HN 0.241 nan 8.380 nan 0.000 0.440 111 L N 0.390 121.587 121.223 -0.043 0.000 2.468 111 L HA 0.208 4.548 4.340 0.000 0.000 0.254 111 L C 0.970 177.848 176.870 0.013 0.000 1.171 111 L CA -0.684 54.152 54.840 -0.007 0.000 0.809 111 L CB 0.484 42.540 42.059 -0.006 0.000 1.155 111 L HN 0.131 nan 8.230 nan 0.000 0.473 112 E N 1.527 121.737 120.200 0.017 0.000 2.384 112 E HA -0.094 4.257 4.350 0.000 0.000 0.266 112 E C -0.221 176.397 176.600 0.029 0.000 1.012 112 E CA -0.311 56.102 56.400 0.021 0.000 0.901 112 E CB 0.362 30.071 29.700 0.014 0.000 0.967 112 E HN 0.573 nan 8.360 nan 0.000 0.435 113 N N 3.329 122.051 118.700 0.037 0.000 2.642 113 N HA -0.288 4.452 4.740 0.000 0.000 0.269 113 N C -0.134 175.399 175.510 0.039 0.000 1.073 113 N CA 0.913 53.983 53.050 0.034 0.000 0.748 113 N CB -1.279 37.213 38.487 0.008 0.000 0.894 113 N HN 0.658 nan 8.380 nan 0.000 0.548 114 Y N 0.506 120.778 120.300 -0.047 0.000 2.224 114 Y HA -0.129 4.421 4.550 0.000 0.000 0.289 114 Y C 1.808 177.681 175.900 -0.045 0.000 1.146 114 Y CA 2.202 60.263 58.100 -0.064 0.000 1.182 114 Y CB 0.010 38.423 38.460 -0.079 0.000 0.983 114 Y HN 0.487 nan 8.280 nan 0.000 0.524 115 E N 0.328 120.417 120.200 -0.185 0.000 2.058 115 E HA -0.247 4.103 4.350 0.000 0.000 0.194 115 E C 2.068 178.527 176.600 -0.235 0.000 0.997 115 E CA 1.543 57.790 56.400 -0.256 0.000 0.801 115 E CB -0.392 29.279 29.700 -0.048 0.000 0.746 115 E HN 0.464 nan 8.360 nan 0.000 0.450 116 L N 0.992 122.134 121.223 -0.136 0.000 2.012 116 L HA -0.222 4.119 4.340 0.000 0.000 0.210 116 L C 2.316 179.114 176.870 -0.120 0.000 1.073 116 L CA 1.716 56.498 54.840 -0.097 0.000 0.748 116 L CB -0.112 41.917 42.059 -0.051 0.000 0.891 116 L HN -0.020 nan 8.230 nan 0.000 0.431 117 R N -1.294 119.114 120.500 -0.152 0.000 2.081 117 R HA -0.169 4.171 4.340 0.000 0.000 0.235 117 R C 2.449 178.646 176.300 -0.172 0.000 1.131 117 R CA 1.477 57.501 56.100 -0.127 0.000 0.960 117 R CB -0.428 29.803 30.300 -0.116 0.000 0.856 117 R HN 0.304 nan 8.270 nan 0.000 0.436 118 R N 1.360 121.629 120.500 -0.385 0.000 2.091 118 R HA -0.177 4.163 4.340 0.000 0.000 0.238 118 R C 1.868 178.069 176.300 -0.164 0.000 1.136 118 R CA 1.746 57.632 56.100 -0.356 0.000 0.959 118 R CB 0.000 29.919 30.300 -0.635 0.000 0.856 118 R HN 0.126 nan 8.270 nan 0.000 0.437 119 K N 0.053 120.364 120.400 -0.148 0.000 2.057 119 K HA -0.099 4.221 4.320 0.000 0.000 0.207 119 K C 2.094 178.668 176.600 -0.043 0.000 1.049 119 K CA 1.507 57.747 56.287 -0.078 0.000 0.931 119 K CB -0.097 32.362 32.500 -0.067 0.000 0.714 119 K HN 0.226 nan 8.250 nan 0.000 0.440 120 I N 0.520 121.069 120.570 -0.035 0.000 2.226 120 I HA -0.282 3.888 4.170 0.000 0.000 0.245 120 I C 2.136 178.260 176.117 0.011 0.000 1.100 120 I CA 1.047 62.346 61.300 -0.002 0.000 1.374 120 I CB -0.314 37.695 38.000 0.014 0.000 1.057 120 I HN -0.050 nan 8.210 nan 0.000 0.413 121 V N 0.813 120.742 119.914 0.026 0.000 2.332 121 V HA -0.322 3.798 4.120 0.000 0.000 0.248 121 V C 2.497 178.589 176.094 -0.002 0.000 1.055 121 V CA 2.246 64.568 62.300 0.037 0.000 1.038 121 V CB -0.679 31.208 31.823 0.107 0.000 0.651 121 V HN 0.499 nan 8.190 nan 0.000 0.450 122 E N 0.357 120.551 120.200 -0.010 0.000 2.051 122 E HA -0.199 4.151 4.350 0.000 0.000 0.192 122 E C 2.171 178.762 176.600 -0.015 0.000 0.991 122 E CA 1.907 58.297 56.400 -0.016 0.000 0.799 122 E CB -0.063 29.625 29.700 -0.021 0.000 0.748 122 E HN 0.571 nan 8.360 nan 0.000 0.449 123 V N -1.151 118.757 119.914 -0.010 0.000 2.759 123 V HA -0.066 4.054 4.120 0.000 0.000 0.256 123 V C 2.256 178.348 176.094 -0.003 0.000 1.080 123 V CA 1.490 63.789 62.300 -0.002 0.000 1.101 123 V CB -0.839 30.987 31.823 0.006 0.000 0.698 123 V HN 0.324 nan 8.190 nan 0.000 0.477 124 A N 0.616 123.430 122.820 -0.010 0.000 1.978 124 A HA 0.325 4.645 4.320 0.000 0.000 0.220 124 A C 2.009 179.577 177.584 -0.026 0.000 1.170 124 A CA 2.052 54.078 52.037 -0.017 0.000 0.636 124 A CB -1.222 17.759 19.000 -0.031 0.000 0.810 124 A HN 1.960 nan 8.150 nan 0.000 0.448 125 G N -1.102 107.678 108.800 -0.033 0.000 2.542 125 G HA2 -0.141 3.820 3.960 0.000 0.000 0.235 125 G HA3 -0.141 3.820 3.960 0.000 0.000 0.235 125 G C -0.589 174.262 174.900 -0.081 0.000 1.286 125 G CA -0.109 44.968 45.100 -0.038 0.000 0.904 125 G HN 0.431 nan 8.290 nan 0.000 0.577 126 E N 0.173 120.307 120.200 -0.109 0.000 2.392 126 E HA 0.385 4.735 4.350 0.000 0.000 0.264 126 E C 0.531 176.873 176.600 -0.429 0.000 1.024 126 E CA 0.108 56.359 56.400 -0.248 0.000 0.903 126 E CB 0.690 30.236 29.700 -0.257 0.000 0.963 126 E HN 0.481 nan 8.360 nan 0.000 0.432 127 I N 3.308 123.655 120.570 -0.373 0.000 2.336 127 I HA 0.151 4.321 4.170 0.000 0.000 0.292 127 I C -0.087 175.838 176.117 -0.321 0.000 0.991 127 I CA -0.473 60.665 61.300 -0.270 0.000 1.227 127 I CB 0.555 38.479 38.000 -0.127 0.000 1.366 127 I HN 0.312 nan 8.210 nan 0.000 0.466 128 H N 4.627 123.756 119.070 0.098 0.000 2.466 128 H HA 0.394 4.950 4.556 0.000 0.000 0.338 128 H C -0.340 175.041 175.328 0.089 0.000 1.091 128 H CA -0.838 55.257 56.048 0.078 0.000 1.207 128 H CB 1.246 31.021 29.762 0.023 0.000 1.466 128 H HN 0.421 nan 8.280 nan 0.000 0.493 129 R N 3.063 123.654 120.500 0.152 0.000 2.343 129 R HA 0.157 4.497 4.340 0.000 0.000 0.326 129 R C -0.710 175.514 176.300 -0.126 0.000 1.055 129 R CA -0.238 55.772 56.100 -0.150 0.000 0.961 129 R CB -0.018 30.213 30.300 -0.115 0.000 0.978 129 R HN 0.579 nan 8.270 nan 0.000 0.443 130 I N 5.949 126.408 120.570 -0.186 0.000 2.578 130 I HA 0.236 4.406 4.170 0.000 0.000 0.284 130 I C 0.848 176.878 176.117 -0.144 0.000 1.156 130 I CA 0.744 61.976 61.300 -0.112 0.000 1.165 130 I CB 1.050 39.015 38.000 -0.059 0.000 1.567 130 I HN 1.001 nan 8.210 nan 0.000 0.546 131 G N 4.002 112.716 108.800 -0.143 0.000 5.229 131 G HA2 -0.411 3.550 3.960 0.000 0.000 0.250 131 G HA3 -0.411 3.550 3.960 0.000 0.000 0.250 131 G C 0.858 175.645 174.900 -0.188 0.000 1.380 131 G CA 0.759 45.780 45.100 -0.132 0.000 0.933 131 G HN 0.511 nan 8.290 nan 0.000 0.731 132 D N -0.243 120.024 120.400 -0.222 0.000 2.135 132 D HA 0.134 4.775 4.640 0.000 0.000 0.318 132 D C 1.456 177.620 176.300 -0.227 0.000 1.109 132 D CA 0.800 54.689 54.000 -0.184 0.000 0.952 132 D CB -0.251 40.482 40.800 -0.112 0.000 1.816 132 D HN 1.021 nan 8.370 nan 0.000 0.528 133 I N -1.488 118.954 120.570 -0.214 0.000 3.110 133 I HA 0.485 4.655 4.170 0.000 0.000 0.314 133 I C -0.838 175.046 176.117 -0.387 0.000 1.020 133 I CA -0.739 60.444 61.300 -0.195 0.000 1.169 133 I CB 0.751 38.700 38.000 -0.085 0.000 1.437 133 I HN -0.186 nan 8.210 nan 0.000 0.595 134 Y N 2.270 122.561 120.300 -0.015 0.000 2.409 134 Y HA 0.650 5.200 4.550 0.000 0.000 0.343 134 Y C 0.112 176.013 175.900 0.002 0.000 0.973 134 Y CA -0.784 57.313 58.100 -0.005 0.000 1.064 134 Y CB 1.852 40.298 38.460 -0.023 0.000 1.207 134 Y HN 0.511 nan 8.280 nan 0.000 0.452 135 I N -0.358 120.315 120.570 0.170 0.000 2.785 135 I HA 0.745 4.915 4.170 0.000 0.000 0.302 135 I C -1.308 174.890 176.117 0.135 0.000 1.069 135 I CA -1.055 60.324 61.300 0.132 0.000 1.045 135 I CB 2.508 40.573 38.000 0.109 0.000 1.236 135 I HN 0.533 nan 8.210 nan 0.000 0.429 136 Q N 2.078 121.930 119.800 0.087 0.000 2.399 136 Q HA 0.666 5.006 4.340 0.000 0.000 0.276 136 Q C -0.981 175.054 176.000 0.058 0.000 1.098 136 Q CA -0.896 54.944 55.803 0.062 0.000 0.827 136 Q CB 2.727 31.465 28.738 -0.000 0.000 1.386 136 Q HN 0.862 nan 8.270 nan 0.000 0.443 137 T N -2.371 112.209 114.554 0.043 0.000 2.903 137 T HA 0.858 5.208 4.350 0.000 0.000 0.299 137 T C -1.426 173.234 174.700 -0.067 0.000 1.093 137 T CA -0.851 61.236 62.100 -0.021 0.000 1.002 137 T CB 1.790 70.634 68.868 -0.040 0.000 1.127 137 T HN 0.607 nan 8.240 nan 0.000 0.488 138 A N 0.564 123.299 122.820 -0.143 0.000 2.353 138 A HA 0.829 5.149 4.320 0.000 0.000 0.299 138 A C 0.959 178.174 177.584 -0.616 0.000 1.089 138 A CA -0.164 51.735 52.037 -0.231 0.000 0.736 138 A CB 0.365 19.320 19.000 -0.076 0.000 1.195 138 A HN 2.465 nan 8.150 nan 0.000 0.447 139 G N 0.692 108.994 108.800 -0.830 0.000 2.157 139 G HA2 -0.133 3.827 3.960 0.000 0.000 0.239 139 G HA3 -0.133 3.827 3.960 0.000 0.000 0.239 139 G C -0.234 174.319 174.900 -0.579 0.000 0.982 139 G CA 0.486 44.768 45.100 -1.362 0.000 0.650 139 G HN 1.075 nan 8.290 nan 0.000 0.527 140 L N 0.134 121.147 121.223 -0.349 0.000 2.469 140 L HA 0.661 5.001 4.340 0.000 0.000 0.256 140 L C 0.838 177.617 176.870 -0.152 0.000 1.006 140 L CA -0.624 54.091 54.840 -0.209 0.000 0.832 140 L CB 2.178 44.123 42.059 -0.190 0.000 1.421 140 L HN 0.321 nan 8.230 nan 0.000 0.410 141 T N -2.585 111.896 114.554 -0.121 0.000 2.828 141 T HA 0.269 4.619 4.350 0.000 0.000 0.290 141 T C -2.004 172.607 174.700 -0.147 0.000 1.019 141 T CA -1.414 60.616 62.100 -0.117 0.000 1.031 141 T CB 1.132 69.941 68.868 -0.099 0.000 1.001 141 T HN 0.329 nan 8.240 nan 0.000 0.531 142 P HA -0.126 nan 4.420 nan 0.000 0.216 142 P C 1.802 178.996 177.300 -0.177 0.000 1.154 142 P CA 1.308 64.216 63.100 -0.320 0.000 0.865 142 P CB -0.147 31.184 31.700 -0.616 0.000 0.789 143 S N -0.635 114.980 115.700 -0.141 0.000 2.355 143 S HA -0.163 4.307 4.470 0.000 0.000 0.222 143 S C 1.831 176.391 174.600 -0.067 0.000 1.031 143 S CA 1.296 59.443 58.200 -0.089 0.000 0.993 143 S CB -0.810 62.349 63.200 -0.069 0.000 0.859 143 S HN 0.331 nan 8.310 nan 0.000 0.453 144 E N 1.420 121.574 120.200 -0.076 0.000 2.077 144 E HA -0.116 4.235 4.350 0.000 0.000 0.193 144 E C 2.347 178.899 176.600 -0.081 0.000 0.989 144 E CA 1.071 57.424 56.400 -0.079 0.000 0.800 144 E CB -0.289 29.353 29.700 -0.098 0.000 0.746 144 E HN 0.494 nan 8.360 nan 0.000 0.452 145 A N 1.387 124.158 122.820 -0.081 0.000 1.883 145 A HA -0.302 4.018 4.320 0.000 0.000 0.217 145 A C 2.113 179.692 177.584 -0.009 0.000 1.186 145 A CA 1.808 53.816 52.037 -0.047 0.000 0.624 145 A CB -0.623 18.352 19.000 -0.041 0.000 0.822 145 A HN 0.313 nan 8.150 nan 0.000 0.444 146 E N -0.080 120.103 120.200 -0.030 0.000 2.086 146 E HA -0.321 4.030 4.350 0.000 0.000 0.200 146 E C 2.088 178.687 176.600 -0.002 0.000 1.012 146 E CA 1.930 58.316 56.400 -0.023 0.000 0.812 146 E CB -0.190 29.486 29.700 -0.041 0.000 0.743 146 E HN 0.635 nan 8.360 nan 0.000 0.453 147 K N 0.229 120.634 120.400 0.007 0.000 2.032 147 K HA -0.169 4.151 4.320 0.000 0.000 0.209 147 K C 2.305 178.962 176.600 0.095 0.000 1.048 147 K CA 1.561 57.880 56.287 0.054 0.000 0.927 147 K CB -0.130 32.402 32.500 0.053 0.000 0.712 147 K HN 0.205 nan 8.250 nan 0.000 0.441 148 L N 0.392 121.645 121.223 0.051 0.000 2.093 148 L HA -0.140 4.200 4.340 0.000 0.000 0.208 148 L C 2.388 179.285 176.870 0.046 0.000 1.085 148 L CA 0.625 55.526 54.840 0.103 0.000 0.755 148 L CB -0.394 41.696 42.059 0.051 0.000 0.904 148 L HN 0.043 nan 8.230 nan 0.000 0.435 149 V N 0.252 120.185 119.914 0.031 0.000 2.295 149 V HA -0.303 3.817 4.120 0.000 0.000 0.246 149 V C 2.514 178.496 176.094 -0.186 0.000 1.049 149 V CA 1.826 64.020 62.300 -0.177 0.000 1.024 149 V CB -0.557 31.195 31.823 -0.118 0.000 0.648 149 V HN 0.423 nan 8.190 nan 0.000 0.447 150 K N 0.283 120.646 120.400 -0.061 0.000 2.063 150 K HA -0.151 4.169 4.320 0.000 0.000 0.208 150 K C 2.253 178.864 176.600 0.019 0.000 1.048 150 K CA 1.534 57.806 56.287 -0.025 0.000 0.928 150 K CB -0.445 32.062 32.500 0.013 0.000 0.713 150 K HN 0.483 nan 8.250 nan 0.000 0.442 151 A N 1.256 124.143 122.820 0.113 0.000 2.015 151 A HA -0.132 4.188 4.320 0.000 0.000 0.219 151 A C 2.054 179.763 177.584 0.208 0.000 1.163 151 A CA 1.898 54.090 52.037 0.259 0.000 0.646 151 A CB -0.403 18.969 19.000 0.620 0.000 0.806 151 A HN 0.381 nan 8.150 nan 0.000 0.448 152 S N -0.931 114.724 115.700 -0.075 0.000 2.575 152 S HA 0.319 4.789 4.470 0.000 0.000 0.215 152 S C 0.437 174.945 174.600 -0.153 0.000 0.966 152 S CA -0.428 57.644 58.200 -0.214 0.000 0.911 152 S CB -0.532 62.192 63.200 -0.794 0.000 0.780 152 S HN 0.344 nan 8.310 nan 0.000 0.514 153 L N 1.557 122.711 121.223 -0.115 0.000 2.350 153 L HA 0.365 4.705 4.340 0.000 0.000 0.275 153 L C 0.907 177.759 176.870 -0.029 0.000 1.099 153 L CA -0.752 54.032 54.840 -0.094 0.000 0.808 153 L CB 0.605 42.609 42.059 -0.093 0.000 1.149 153 L HN 0.114 nan 8.230 nan 0.000 0.442 154 I N 0.777 121.332 120.570 -0.026 0.000 4.791 154 I HA 0.194 4.364 4.170 0.000 0.000 0.235 154 I C 0.524 176.636 176.117 -0.009 0.000 1.007 154 I CA 0.434 61.733 61.300 -0.001 0.000 1.764 154 I CB -0.210 37.797 38.000 0.013 0.000 1.526 154 I HN 0.543 nan 8.210 nan 0.000 0.462 155 K N 0.812 121.205 120.400 -0.011 0.000 2.156 155 K HA 0.573 4.893 4.320 0.000 0.000 0.254 155 K C 0.072 176.656 176.600 -0.027 0.000 0.950 155 K CA -0.189 56.090 56.287 -0.015 0.000 0.849 155 K CB 1.659 34.156 32.500 -0.005 0.000 1.100 155 K HN 0.507 nan 8.250 nan 0.000 0.434 156 G N 1.611 110.393 108.800 -0.031 0.000 2.782 156 G HA2 -0.257 3.704 3.960 0.000 0.000 0.228 156 G HA3 -0.257 3.704 3.960 0.000 0.000 0.228 156 G C -0.850 174.014 174.900 -0.060 0.000 1.372 156 G CA -0.288 44.788 45.100 -0.040 0.000 0.862 156 G HN 0.867 nan 8.290 nan 0.000 0.547 160 E N 3.483 123.584 120.200 -0.166 0.000 2.086 160 E HA -0.167 4.183 4.350 0.000 0.000 0.200 160 E C -0.808 175.789 176.600 -0.006 0.000 1.012 160 E CA 2.327 58.697 56.400 -0.051 0.000 0.812 160 E CB -0.584 29.112 29.700 -0.006 0.000 0.743 160 E HN 0.356 nan 8.360 nan 0.000 0.453 161 P HA -0.062 nan 4.420 nan 0.000 0.225 161 P C 1.332 178.679 177.300 0.079 0.000 1.156 161 P CA 0.765 63.897 63.100 0.052 0.000 0.787 161 P CB 0.131 31.887 31.700 0.092 0.000 0.802 162 V N 1.062 121.006 119.914 0.050 0.000 2.270 162 V HA -0.188 3.932 4.120 0.000 0.000 0.245 162 V C 2.951 179.096 176.094 0.085 0.000 1.043 162 V CA 1.786 64.127 62.300 0.068 0.000 1.014 162 V CB -1.183 30.653 31.823 0.022 0.000 0.645 162 V HN 0.064 nan 8.190 nan 0.000 0.447 163 R N -0.049 120.476 120.500 0.041 0.000 2.113 163 R HA -0.218 4.122 4.340 0.000 0.000 0.244 163 R C 2.218 178.599 176.300 0.134 0.000 1.142 163 R CA 2.267 58.410 56.100 0.071 0.000 0.953 163 R CB -0.363 29.954 30.300 0.027 0.000 0.860 163 R HN 0.492 nan 8.270 nan 0.000 0.438 164 I N -0.085 120.560 120.570 0.124 0.000 2.286 164 I HA -0.184 3.986 4.170 0.000 0.000 0.245 164 I C 2.268 178.518 176.117 0.222 0.000 1.104 164 I CA 0.949 62.348 61.300 0.165 0.000 1.397 164 I CB -0.101 37.995 38.000 0.160 0.000 1.072 164 I HN 0.152 nan 8.210 nan 0.000 0.417 165 S N -0.354 115.484 115.700 0.231 0.000 2.382 165 S HA -0.268 4.202 4.470 0.000 0.000 0.228 165 S C 1.957 176.669 174.600 0.186 0.000 1.027 165 S CA 1.461 59.804 58.200 0.239 0.000 0.991 165 S CB -0.462 62.867 63.200 0.215 0.000 0.823 165 S HN 0.517 nan 8.310 nan 0.000 0.469 166 H N 1.657 120.787 119.070 0.100 0.000 2.319 166 H HA 0.022 4.578 4.556 0.000 0.000 0.299 166 H C 1.836 177.207 175.328 0.073 0.000 1.092 166 H CA 1.620 57.716 56.048 0.080 0.000 1.302 166 H CB -0.431 29.366 29.762 0.058 0.000 1.373 166 H HN 0.272 nan 8.280 nan 0.000 0.497 167 L N -0.687 120.532 121.223 -0.006 0.000 2.046 167 L HA -0.165 4.175 4.340 0.000 0.000 0.208 167 L C 2.540 179.360 176.870 -0.084 0.000 1.077 167 L CA 1.126 55.925 54.840 -0.069 0.000 0.747 167 L CB -0.425 41.653 42.059 0.033 0.000 0.896 167 L HN 0.225 nan 8.230 nan 0.000 0.432 168 V N 0.058 119.952 119.914 -0.033 0.000 2.244 168 V HA -0.283 3.837 4.120 0.000 0.000 0.244 168 V C 2.780 178.848 176.094 -0.043 0.000 1.042 168 V CA 1.841 64.102 62.300 -0.065 0.000 1.006 168 V CB -0.979 30.789 31.823 -0.091 0.000 0.641 168 V HN 0.473 nan 8.190 nan 0.000 0.446 169 A N -0.490 122.328 122.820 -0.003 0.000 1.892 169 A HA -0.299 4.022 4.320 0.000 0.000 0.218 169 A C 2.576 180.138 177.584 -0.037 0.000 1.188 169 A CA 2.637 54.684 52.037 0.018 0.000 0.631 169 A CB -0.982 18.052 19.000 0.057 0.000 0.822 169 A HN 0.495 nan 8.150 nan 0.000 0.447 170 S N -0.673 114.954 115.700 -0.121 0.000 2.368 170 S HA -0.019 4.451 4.470 0.000 0.000 0.225 170 S C 2.181 176.761 174.600 -0.033 0.000 1.030 170 S CA 1.528 59.687 58.200 -0.069 0.000 0.999 170 S CB -0.530 62.524 63.200 -0.243 0.000 0.844 170 S HN 0.875 nan 8.310 nan 0.000 0.459 171 A N 1.432 124.213 122.820 -0.065 0.000 1.908 171 A HA -0.063 4.257 4.320 0.000 0.000 0.218 171 A C 2.081 179.634 177.584 -0.051 0.000 1.181 171 A CA 1.734 53.741 52.037 -0.049 0.000 0.627 171 A CB -0.817 18.146 19.000 -0.062 0.000 0.818 171 A HN 0.645 nan 8.150 nan 0.000 0.445 172 I N -0.344 120.194 120.570 -0.053 0.000 2.202 172 I HA -0.208 3.962 4.170 0.000 0.000 0.242 172 I C 2.196 178.270 176.117 -0.072 0.000 1.091 172 I CA 0.936 62.209 61.300 -0.045 0.000 1.368 172 I CB -0.251 37.755 38.000 0.009 0.000 1.058 172 I HN 0.253 nan 8.210 nan 0.000 0.410 173 I N -0.121 120.368 120.570 -0.135 0.000 2.296 173 I HA -0.174 3.997 4.170 0.000 0.000 0.242 173 I C 2.332 178.245 176.117 -0.339 0.000 1.087 173 I CA 1.839 62.957 61.300 -0.304 0.000 1.393 173 I CB -1.266 36.411 38.000 -0.539 0.000 1.093 173 I HN 0.324 nan 8.210 nan 0.000 0.421 174 H N -0.226 118.817 119.070 -0.045 0.000 2.788 174 H HA 0.274 4.830 4.556 0.000 0.000 0.262 174 H C 1.337 176.639 175.328 -0.044 0.000 0.968 174 H CA 0.418 56.435 56.048 -0.051 0.000 1.218 174 H CB 0.053 29.774 29.762 -0.068 0.000 1.443 174 H HN 0.182 nan 8.280 nan 0.000 0.478 175 G N 0.000 108.838 108.800 0.063 0.000 5.446 175 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 175 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 175 G CA 0.000 45.115 45.100 0.025 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925