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 1di0_1_E DATA FIRST_RESID 11 DATA SEQUENCE TSFKIAFIQA RWHADIVDEA RKSFVAELAA KTGGSVEVEI FDVPGAYEIP DATA SEQUENCE LHAKTLARTG RYAAIVGAAF VIDGGIYDHD FVATAVINGM MQVQLETEVP DATA SEQUENCE VLSVVLTPHH SKEHHDFFHA HFKVKGVEAA HAALQIVSER SRI 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.742 174.700 0.070 0.000 1.109 11 T CA 0.000 62.181 62.100 0.135 0.000 1.349 11 T CB 0.000 69.025 68.868 0.263 0.000 0.612 12 S N 1.151 116.915 115.700 0.106 0.000 2.756 12 S HA 0.913 5.383 4.470 -0.000 0.000 0.303 12 S C -0.811 173.863 174.600 0.124 0.000 1.135 12 S CA -0.483 57.708 58.200 -0.016 0.000 1.066 12 S CB -0.533 62.658 63.200 -0.016 0.000 1.008 12 S HN 1.693 nan 8.310 nan 0.000 0.482 13 F N 0.964 120.938 119.950 0.039 0.000 2.745 13 F HA 0.805 5.332 4.527 0.000 0.000 0.316 13 F C -1.224 174.624 175.800 0.081 0.000 1.155 13 F CA -1.310 56.719 58.000 0.049 0.000 0.937 13 F CB 0.693 39.727 39.000 0.057 0.000 1.361 13 F HN 0.359 nan 8.300 nan 0.000 0.472 14 K N 1.243 121.835 120.400 0.320 0.000 2.156 14 K HA 0.754 5.074 4.320 -0.000 0.000 0.250 14 K C -1.313 175.626 176.600 0.564 0.000 0.955 14 K CA -0.513 55.963 56.287 0.315 0.000 0.855 14 K CB 2.306 34.943 32.500 0.228 0.000 1.101 14 K HN 0.626 nan 8.250 nan 0.000 0.434 15 I N 1.794 122.671 120.570 0.510 0.000 2.436 15 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 15 I C -0.621 175.703 176.117 0.345 0.000 1.010 15 I CA -1.011 60.572 61.300 0.471 0.000 1.098 15 I CB 2.016 40.305 38.000 0.482 0.000 1.266 15 I HN 0.637 nan 8.210 nan 0.000 0.434 16 A N 6.599 129.420 122.820 0.001 0.000 2.289 16 A HA 0.513 4.833 4.320 -0.000 0.000 0.298 16 A C -1.068 176.552 177.584 0.060 0.000 1.208 16 A CA -0.136 51.812 52.037 -0.149 0.000 0.845 16 A CB 0.186 18.663 19.000 -0.871 0.000 1.125 16 A HN 0.598 nan 8.150 nan 0.000 0.517 17 F N 3.755 123.747 119.950 0.071 0.000 2.375 17 F HA 0.578 5.105 4.527 -0.000 0.000 0.361 17 F C -0.446 175.401 175.800 0.077 0.000 1.117 17 F CA -0.694 57.285 58.000 -0.036 0.000 1.037 17 F CB 0.940 39.891 39.000 -0.082 0.000 1.192 17 F HN 0.443 nan 8.300 nan 0.000 0.452 18 I N 6.873 127.334 120.570 -0.181 0.000 2.306 18 I HA 0.212 4.382 4.170 -0.000 0.000 0.288 18 I C -0.755 175.283 176.117 -0.132 0.000 1.036 18 I CA -0.446 60.828 61.300 -0.043 0.000 1.221 18 I CB 1.001 38.945 38.000 -0.093 0.000 1.385 18 I HN 0.562 nan 8.210 nan 0.000 0.472 19 Q N 5.784 125.625 119.800 0.069 0.000 2.312 19 Q HA 0.806 5.146 4.340 -0.000 0.000 0.263 19 Q C -0.856 175.186 176.000 0.070 0.000 0.995 19 Q CA -0.982 54.875 55.803 0.090 0.000 0.853 19 Q CB 2.401 31.302 28.738 0.270 0.000 1.300 19 Q HN 0.624 nan 8.270 nan 0.000 0.448 20 A N 2.552 125.414 122.820 0.070 0.000 2.354 20 A HA 0.312 4.632 4.320 -0.000 0.000 0.269 20 A C 0.501 178.154 177.584 0.114 0.000 1.109 20 A CA -0.695 51.395 52.037 0.087 0.000 0.800 20 A CB 0.463 19.536 19.000 0.121 0.000 1.045 20 A HN 0.785 nan 8.150 nan 0.000 0.489 21 R N 0.575 121.143 120.500 0.113 0.000 2.280 21 R HA -0.016 4.324 4.340 -0.000 0.000 0.195 21 R C -0.287 176.091 176.300 0.130 0.000 0.935 21 R CA -0.121 56.036 56.100 0.095 0.000 1.033 21 R CB -0.241 30.096 30.300 0.063 0.000 0.964 21 R HN 0.786 nan 8.270 nan 0.000 0.489 22 W N 3.307 124.613 121.300 0.009 0.000 2.308 22 W HA -0.017 4.643 4.660 -0.000 0.000 0.324 22 W C 0.441 176.996 176.519 0.059 0.000 1.387 22 W CA 0.729 58.076 57.345 0.002 0.000 1.250 22 W CB 0.138 29.632 29.460 0.057 0.000 1.257 22 W HN 0.347 nan 8.180 nan 0.000 0.554 23 H N 2.931 121.715 119.070 -0.477 0.000 2.862 23 H HA -0.241 4.315 4.556 -0.000 0.000 0.290 23 H C 1.497 176.636 175.328 -0.315 0.000 1.211 23 H CA 0.903 56.656 56.048 -0.491 0.000 1.140 23 H CB -1.508 27.904 29.762 -0.582 0.000 1.341 23 H HN 0.660 nan 8.280 nan 0.000 0.392 24 A N 0.901 123.635 122.820 -0.143 0.000 1.997 24 A HA -0.265 4.055 4.320 -0.000 0.000 0.221 24 A C 2.325 179.825 177.584 -0.139 0.000 1.172 24 A CA 2.041 54.019 52.037 -0.097 0.000 0.645 24 A CB -0.270 18.698 19.000 -0.053 0.000 0.813 24 A HN 0.735 nan 8.150 nan 0.000 0.454 25 D N 0.163 120.479 120.400 -0.140 0.000 2.149 25 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 25 D C 1.819 177.927 176.300 -0.320 0.000 0.990 25 D CA 1.658 55.601 54.000 -0.095 0.000 0.839 25 D CB -0.413 40.419 40.800 0.054 0.000 0.948 25 D HN 0.561 nan 8.370 nan 0.000 0.460 26 I N 0.448 120.668 120.570 -0.583 0.000 2.270 26 I HA -0.196 3.974 4.170 -0.000 0.000 0.239 26 I C 2.802 178.449 176.117 -0.784 0.000 1.080 26 I CA 0.383 61.073 61.300 -1.016 0.000 1.383 26 I CB -0.199 36.990 38.000 -1.352 0.000 1.097 26 I HN -0.134 nan 8.210 nan 0.000 0.420 27 V N 1.077 120.622 119.914 -0.615 0.000 2.317 27 V HA -0.366 3.754 4.120 -0.000 0.000 0.251 27 V C 2.070 178.149 176.094 -0.025 0.000 1.065 27 V CA 2.105 64.265 62.300 -0.233 0.000 1.049 27 V CB -0.806 30.997 31.823 -0.034 0.000 0.651 27 V HN 0.438 nan 8.190 nan 0.000 0.450 28 D N -0.545 119.807 120.400 -0.080 0.000 2.190 28 D HA -0.202 4.438 4.640 -0.000 0.000 0.200 28 D C 2.194 178.492 176.300 -0.003 0.000 0.992 28 D CA 1.412 55.399 54.000 -0.020 0.000 0.854 28 D CB -0.138 40.641 40.800 -0.035 0.000 0.936 28 D HN 0.508 nan 8.370 nan 0.000 0.462 29 E N 0.363 120.541 120.200 -0.037 0.000 2.085 29 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 29 E C 1.925 178.582 176.600 0.095 0.000 0.994 29 E CA 1.286 57.702 56.400 0.026 0.000 0.801 29 E CB -0.247 29.449 29.700 -0.006 0.000 0.743 29 E HN 0.235 nan 8.360 nan 0.000 0.453 30 A N 0.448 123.384 122.820 0.194 0.000 1.930 30 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 30 A C 2.190 179.874 177.584 0.168 0.000 1.175 30 A CA 1.621 53.800 52.037 0.237 0.000 0.627 30 A CB -0.490 18.744 19.000 0.390 0.000 0.815 30 A HN 0.206 nan 8.150 nan 0.000 0.443 31 R N 0.026 120.564 120.500 0.063 0.000 2.075 31 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 31 R C 1.992 178.180 176.300 -0.188 0.000 1.126 31 R CA 1.647 57.531 56.100 -0.360 0.000 0.963 31 R CB -0.252 29.790 30.300 -0.430 0.000 0.858 31 R HN 0.466 nan 8.270 nan 0.000 0.435 32 K N 0.034 120.393 120.400 -0.069 0.000 2.032 32 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 32 K C 2.224 178.810 176.600 -0.023 0.000 1.048 32 K CA 1.761 58.022 56.287 -0.043 0.000 0.927 32 K CB -0.291 32.201 32.500 -0.015 0.000 0.712 32 K HN 0.142 nan 8.250 nan 0.000 0.441 33 S N 0.623 116.331 115.700 0.013 0.000 2.368 33 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 33 S C 1.841 176.446 174.600 0.008 0.000 1.029 33 S CA 0.880 59.090 58.200 0.016 0.000 0.988 33 S CB -0.312 62.912 63.200 0.041 0.000 0.838 33 S HN 0.341 nan 8.310 nan 0.000 0.462 34 F N 2.047 121.934 119.950 -0.105 0.000 2.102 34 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 34 F C 2.092 177.818 175.800 -0.123 0.000 1.105 34 F CA 1.633 59.574 58.000 -0.100 0.000 1.239 34 F CB -0.527 38.430 39.000 -0.072 0.000 0.991 34 F HN 0.076 nan 8.300 nan 0.000 0.474 35 V N 0.553 120.437 119.914 -0.050 0.000 2.407 35 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 35 V C 2.652 178.652 176.094 -0.157 0.000 1.055 35 V CA 1.574 63.800 62.300 -0.123 0.000 1.049 35 V CB -1.533 30.246 31.823 -0.073 0.000 0.662 35 V HN 0.506 nan 8.190 nan 0.000 0.455 36 A N -0.538 122.209 122.820 -0.121 0.000 1.832 36 A HA -0.195 4.125 4.320 -0.000 0.000 0.214 36 A C 2.278 179.787 177.584 -0.124 0.000 1.200 36 A CA 1.575 53.553 52.037 -0.098 0.000 0.610 36 A CB -0.584 18.378 19.000 -0.064 0.000 0.842 36 A HN 0.439 nan 8.150 nan 0.000 0.444 37 E N -0.181 119.925 120.200 -0.156 0.000 2.097 37 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 37 E C 2.033 178.516 176.600 -0.195 0.000 1.000 37 E CA 0.863 57.163 56.400 -0.167 0.000 0.804 37 E CB -0.318 29.238 29.700 -0.241 0.000 0.740 37 E HN 0.540 nan 8.360 nan 0.000 0.454 38 L N 0.040 121.077 121.223 -0.310 0.000 2.083 38 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 38 L C 2.408 179.177 176.870 -0.169 0.000 1.083 38 L CA 1.350 56.017 54.840 -0.288 0.000 0.752 38 L CB -0.649 41.154 42.059 -0.427 0.000 0.899 38 L HN 0.077 nan 8.230 nan 0.000 0.433 39 A N -0.331 122.404 122.820 -0.142 0.000 1.873 39 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 39 A C 2.503 180.046 177.584 -0.069 0.000 1.186 39 A CA 1.597 53.578 52.037 -0.094 0.000 0.616 39 A CB -0.608 18.345 19.000 -0.078 0.000 0.823 39 A HN 0.446 nan 8.150 nan 0.000 0.442 40 A N -0.187 122.596 122.820 -0.062 0.000 1.851 40 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 40 A C 2.071 179.640 177.584 -0.025 0.000 1.195 40 A CA 2.365 54.380 52.037 -0.035 0.000 0.622 40 A CB -0.524 18.461 19.000 -0.024 0.000 0.831 40 A HN 0.385 nan 8.150 nan 0.000 0.444 41 K N -0.843 119.544 120.400 -0.021 0.000 2.283 41 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 41 K C 1.637 178.228 176.600 -0.016 0.000 1.048 41 K CA 1.688 57.974 56.287 -0.001 0.000 0.948 41 K CB -0.118 32.401 32.500 0.032 0.000 0.742 41 K HN 0.737 nan 8.250 nan 0.000 0.458 42 T N -5.729 108.800 114.554 -0.042 0.000 3.058 42 T HA 0.352 4.702 4.350 -0.000 0.000 0.278 42 T C 1.325 175.994 174.700 -0.051 0.000 0.974 42 T CA 0.371 62.442 62.100 -0.048 0.000 0.893 42 T CB 0.759 69.576 68.868 -0.085 0.000 1.138 42 T HN 0.206 nan 8.240 nan 0.000 0.529 43 G N 1.446 110.218 108.800 -0.047 0.000 3.909 43 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.218 43 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.218 43 G C 0.934 175.802 174.900 -0.052 0.000 1.404 43 G CA 0.340 45.415 45.100 -0.042 0.000 0.905 43 G HN 1.772 nan 8.290 nan 0.000 0.589 44 G N -1.193 107.568 108.800 -0.065 0.000 4.611 44 G HA2 0.393 4.353 3.960 -0.000 0.000 0.220 44 G HA3 0.393 4.353 3.960 -0.000 0.000 0.220 44 G C 1.116 175.966 174.900 -0.083 0.000 0.717 44 G CA 1.323 46.382 45.100 -0.069 0.000 0.953 44 G HN 1.880 nan 8.290 nan 0.000 0.728 45 S N -0.337 115.307 115.700 -0.094 0.000 2.515 45 S HA 0.259 4.729 4.470 -0.000 0.000 0.231 45 S C 0.667 175.147 174.600 -0.200 0.000 0.987 45 S CA 0.617 58.752 58.200 -0.109 0.000 0.936 45 S CB 0.432 63.582 63.200 -0.083 0.000 0.766 45 S HN 0.444 nan 8.310 nan 0.000 0.528 46 V N 3.466 123.230 119.914 -0.250 0.000 2.376 46 V HA 0.342 4.462 4.120 -0.000 0.000 0.287 46 V C -0.229 175.743 176.094 -0.204 0.000 1.015 46 V CA -0.918 61.139 62.300 -0.405 0.000 0.834 46 V CB 1.237 32.732 31.823 -0.547 0.000 1.001 46 V HN 0.503 nan 8.190 nan 0.000 0.428 47 E N 4.546 124.672 120.200 -0.123 0.000 2.191 47 E HA 0.658 5.008 4.350 -0.000 0.000 0.278 47 E C -1.208 175.441 176.600 0.081 0.000 0.972 47 E CA -0.775 55.613 56.400 -0.019 0.000 0.804 47 E CB 2.336 32.036 29.700 0.001 0.000 1.110 47 E HN 0.308 nan 8.360 nan 0.000 0.394 48 V N 2.918 122.896 119.914 0.107 0.000 2.370 48 V HA 0.179 4.299 4.120 -0.000 0.000 0.279 48 V C -0.082 176.116 176.094 0.175 0.000 1.029 48 V CA -0.602 61.821 62.300 0.205 0.000 0.870 48 V CB 0.889 32.847 31.823 0.225 0.000 0.984 48 V HN 0.699 nan 8.190 nan 0.000 0.451 49 E N 4.101 124.450 120.200 0.249 0.000 2.175 49 E HA 0.493 4.843 4.350 -0.000 0.000 0.278 49 E C -1.141 175.512 176.600 0.088 0.000 0.969 49 E CA -0.794 55.689 56.400 0.138 0.000 0.796 49 E CB 2.141 32.016 29.700 0.291 0.000 1.104 49 E HN 0.433 nan 8.360 nan 0.000 0.395 50 I N 3.073 123.569 120.570 -0.123 0.000 2.385 50 I HA 0.262 4.432 4.170 -0.000 0.000 0.294 50 I C -0.661 175.295 176.117 -0.267 0.000 0.988 50 I CA -0.127 61.160 61.300 -0.021 0.000 1.265 50 I CB 0.334 38.325 38.000 -0.014 0.000 1.388 50 I HN 0.372 nan 8.210 nan 0.000 0.480 51 F N 3.774 123.801 119.950 0.128 0.000 2.529 51 F HA 0.430 4.957 4.527 -0.000 0.000 0.320 51 F C 0.125 175.956 175.800 0.052 0.000 1.118 51 F CA -0.909 57.154 58.000 0.105 0.000 0.915 51 F CB 1.366 40.460 39.000 0.156 0.000 1.161 51 F HN 0.346 nan 8.300 nan 0.000 0.445 52 D N 1.924 122.423 120.400 0.165 0.000 2.253 52 D HA 0.615 5.255 4.640 -0.000 0.000 0.249 52 D C -0.834 175.447 176.300 -0.032 0.000 1.049 52 D CA -0.090 53.951 54.000 0.068 0.000 0.929 52 D CB 2.632 43.461 40.800 0.048 0.000 1.176 52 D HN 0.232 nan 8.370 nan 0.000 0.437 53 V N 2.374 122.254 119.914 -0.056 0.000 2.969 53 V HA 0.140 4.260 4.120 -0.000 0.000 0.304 53 V C -1.809 174.267 176.094 -0.031 0.000 1.192 53 V CA -1.503 60.717 62.300 -0.132 0.000 0.962 53 V CB 2.580 34.253 31.823 -0.250 0.000 1.045 53 V HN 0.302 nan 8.190 nan 0.000 0.428 54 P HA 0.001 nan 4.420 nan 0.000 0.212 54 P C 0.431 177.770 177.300 0.065 0.000 1.178 54 P CA 1.716 64.836 63.100 0.033 0.000 0.915 54 P CB 0.176 31.890 31.700 0.023 0.000 0.788 55 G N -3.305 105.522 108.800 0.045 0.000 3.015 55 G HA2 0.491 4.451 3.960 -0.000 0.000 0.281 55 G HA3 0.491 4.451 3.960 -0.000 0.000 0.281 55 G C 0.559 175.493 174.900 0.057 0.000 1.386 55 G CA 0.054 45.187 45.100 0.056 0.000 0.959 55 G HN 0.133 nan 8.290 nan 0.000 0.522 56 A N -1.074 121.783 122.820 0.062 0.000 1.933 56 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 56 A C 1.977 179.604 177.584 0.072 0.000 1.175 56 A CA 1.862 53.933 52.037 0.056 0.000 0.628 56 A CB -0.807 18.224 19.000 0.051 0.000 0.814 56 A HN 0.725 nan 8.150 nan 0.000 0.444 57 Y N 0.689 120.960 120.300 -0.048 0.000 2.384 57 Y HA -0.151 4.399 4.550 0.000 0.000 0.289 57 Y C 1.686 177.566 175.900 -0.033 0.000 1.152 57 Y CA 1.888 59.964 58.100 -0.040 0.000 1.258 57 Y CB 0.009 38.442 38.460 -0.046 0.000 0.979 57 Y HN 0.367 nan 8.280 nan 0.000 0.549 58 E N -0.512 119.719 120.200 0.052 0.000 2.478 58 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 58 E C 1.940 178.510 176.600 -0.049 0.000 1.045 58 E CA 0.325 56.719 56.400 -0.010 0.000 0.868 58 E CB -0.153 29.539 29.700 -0.013 0.000 0.885 58 E HN 0.532 nan 8.360 nan 0.000 0.505 59 I N 0.931 121.464 120.570 -0.062 0.000 2.233 59 I HA -0.137 4.033 4.170 -0.000 0.000 0.243 59 I C -0.776 175.303 176.117 -0.064 0.000 1.093 59 I CA 0.894 62.157 61.300 -0.061 0.000 1.380 59 I CB -1.172 36.785 38.000 -0.072 0.000 1.067 59 I HN 0.079 nan 8.210 nan 0.000 0.413 60 P HA -0.188 nan 4.420 nan 0.000 0.215 60 P C 1.844 179.095 177.300 -0.083 0.000 1.153 60 P CA 1.160 64.197 63.100 -0.105 0.000 0.853 60 P CB 0.009 31.624 31.700 -0.142 0.000 0.788 61 L N -1.502 119.677 121.223 -0.074 0.000 2.093 61 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 61 L C 2.228 179.076 176.870 -0.037 0.000 1.085 61 L CA 2.022 56.831 54.840 -0.051 0.000 0.755 61 L CB -1.425 40.612 42.059 -0.036 0.000 0.904 61 L HN -0.028 nan 8.230 nan 0.000 0.435 62 H N -0.573 118.429 119.070 -0.112 0.000 2.321 62 H HA -0.017 4.539 4.556 0.000 0.000 0.300 62 H C 2.180 177.400 175.328 -0.180 0.000 1.087 62 H CA 1.792 57.758 56.048 -0.137 0.000 1.319 62 H CB -0.185 29.502 29.762 -0.124 0.000 1.379 62 H HN 0.459 nan 8.280 nan 0.000 0.501 63 A N 0.786 123.561 122.820 -0.074 0.000 1.865 63 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 63 A C 2.247 179.751 177.584 -0.134 0.000 1.191 63 A CA 2.105 54.060 52.037 -0.136 0.000 0.623 63 A CB -0.700 18.234 19.000 -0.111 0.000 0.826 63 A HN 0.474 nan 8.150 nan 0.000 0.444 64 K N -1.136 119.202 120.400 -0.104 0.000 2.074 64 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 64 K C 2.028 178.565 176.600 -0.104 0.000 1.048 64 K CA 2.045 58.278 56.287 -0.090 0.000 0.926 64 K CB -0.369 32.087 32.500 -0.074 0.000 0.713 64 K HN 0.488 nan 8.250 nan 0.000 0.444 65 T N 1.519 115.985 114.554 -0.147 0.000 2.737 65 T HA -0.084 4.266 4.350 -0.000 0.000 0.265 65 T C 1.797 176.405 174.700 -0.154 0.000 1.038 65 T CA 1.281 63.287 62.100 -0.156 0.000 1.144 65 T CB -0.116 68.621 68.868 -0.218 0.000 0.866 65 T HN 0.139 nan 8.240 nan 0.000 0.434 66 L N 0.834 121.915 121.223 -0.237 0.000 1.994 66 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 66 L C 3.109 179.971 176.870 -0.014 0.000 1.071 66 L CA 1.338 56.064 54.840 -0.190 0.000 0.745 66 L CB -0.779 40.998 42.059 -0.469 0.000 0.892 66 L HN 0.236 nan 8.230 nan 0.000 0.431 67 A N 0.047 122.837 122.820 -0.049 0.000 1.927 67 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 67 A C 2.329 179.927 177.584 0.024 0.000 1.185 67 A CA 1.876 53.923 52.037 0.016 0.000 0.639 67 A CB -0.648 18.338 19.000 -0.023 0.000 0.820 67 A HN 0.356 nan 8.150 nan 0.000 0.451 68 R N -0.632 119.862 120.500 -0.010 0.000 2.285 68 R HA -0.074 4.266 4.340 -0.000 0.000 0.213 68 R C 2.116 178.417 176.300 0.002 0.000 1.068 68 R CA 1.377 57.471 56.100 -0.009 0.000 1.004 68 R CB -0.473 29.812 30.300 -0.025 0.000 0.873 68 R HN 0.815 nan 8.270 nan 0.000 0.467 69 T N -3.555 111.012 114.554 0.021 0.000 3.035 69 T HA 0.045 4.395 4.350 -0.000 0.000 0.268 69 T C 1.594 176.291 174.700 -0.005 0.000 1.109 69 T CA 0.938 63.047 62.100 0.015 0.000 1.119 69 T CB 0.255 69.146 68.868 0.039 0.000 0.900 69 T HN 0.387 nan 8.240 nan 0.000 0.503 70 G N 1.860 110.665 108.800 0.008 0.000 2.267 70 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.257 70 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.257 70 G C 1.182 176.046 174.900 -0.061 0.000 0.998 70 G CA 0.349 45.441 45.100 -0.014 0.000 0.620 70 G HN 0.559 nan 8.290 nan 0.000 0.529 71 R N -0.689 119.711 120.500 -0.166 0.000 2.237 71 R HA 0.143 4.483 4.340 -0.000 0.000 0.219 71 R C 0.156 176.164 176.300 -0.486 0.000 1.080 71 R CA 0.898 56.754 56.100 -0.408 0.000 0.995 71 R CB -0.015 29.842 30.300 -0.738 0.000 0.875 71 R HN 0.519 nan 8.270 nan 0.000 0.462 72 Y N -1.634 118.705 120.300 0.066 0.000 2.446 72 Y HA 0.374 4.924 4.550 -0.000 0.000 0.345 72 Y C 0.789 176.736 175.900 0.079 0.000 0.984 72 Y CA -0.813 57.348 58.100 0.102 0.000 1.058 72 Y CB 1.671 40.188 38.460 0.096 0.000 1.220 72 Y HN -0.200 nan 8.280 nan 0.000 0.455 73 A N 1.913 124.902 122.820 0.281 0.000 2.123 73 A HA 0.570 4.890 4.320 -0.000 0.000 0.214 73 A C 0.721 178.347 177.584 0.071 0.000 1.152 73 A CA 1.132 53.213 52.037 0.073 0.000 0.728 73 A CB -0.189 18.690 19.000 -0.202 0.000 0.814 73 A HN 0.839 nan 8.150 nan 0.000 0.464 74 A N -1.323 121.603 122.820 0.177 0.000 2.583 74 A HA 0.641 4.961 4.320 -0.000 0.000 0.292 74 A C -1.348 176.298 177.584 0.103 0.000 1.045 74 A CA -0.474 51.633 52.037 0.117 0.000 0.672 74 A CB 0.465 19.540 19.000 0.124 0.000 1.283 74 A HN 0.250 nan 8.150 nan 0.000 0.419 75 I N 0.614 121.187 120.570 0.006 0.000 2.647 75 I HA 0.596 4.766 4.170 -0.000 0.000 0.295 75 I C -0.988 175.050 176.117 -0.133 0.000 1.078 75 I CA -1.124 60.120 61.300 -0.095 0.000 1.048 75 I CB 2.261 40.174 38.000 -0.145 0.000 1.239 75 I HN 0.374 nan 8.210 nan 0.000 0.421 76 V N 3.516 123.280 119.914 -0.250 0.000 2.588 76 V HA 0.675 4.795 4.120 -0.000 0.000 0.304 76 V C 0.189 175.951 176.094 -0.553 0.000 1.042 76 V CA -0.506 61.538 62.300 -0.426 0.000 0.877 76 V CB 1.881 33.291 31.823 -0.687 0.000 0.996 76 V HN 0.905 nan 8.190 nan 0.000 0.425 77 G N 2.854 111.401 108.800 -0.422 0.000 2.422 77 G HA2 0.721 4.681 3.960 -0.000 0.000 0.317 77 G HA3 0.721 4.681 3.960 -0.000 0.000 0.317 77 G C -0.629 174.069 174.900 -0.338 0.000 1.210 77 G CA -0.298 44.596 45.100 -0.344 0.000 0.930 77 G HN 1.117 nan 8.290 nan 0.000 0.468 78 A N 1.211 123.839 122.820 -0.319 0.000 2.353 78 A HA 0.969 5.289 4.320 -0.000 0.000 0.299 78 A C -0.106 177.513 177.584 0.059 0.000 1.089 78 A CA -0.063 51.903 52.037 -0.118 0.000 0.736 78 A CB 1.504 20.432 19.000 -0.119 0.000 1.195 78 A HN 2.027 nan 8.150 nan 0.000 0.447 79 A N 1.456 124.375 122.820 0.165 0.000 2.609 79 A HA 0.806 5.126 4.320 -0.000 0.000 0.291 79 A C -1.605 176.207 177.584 0.379 0.000 1.096 79 A CA -0.457 51.716 52.037 0.226 0.000 0.684 79 A CB 0.963 20.047 19.000 0.140 0.000 1.282 79 A HN 1.562 nan 8.150 nan 0.000 0.412 80 F N 1.490 121.533 119.950 0.155 0.000 2.449 80 F HA 0.629 5.156 4.527 -0.000 0.000 0.342 80 F C -0.986 174.902 175.800 0.147 0.000 1.127 80 F CA -0.549 57.512 58.000 0.101 0.000 0.975 80 F CB 1.711 40.594 39.000 -0.193 0.000 1.146 80 F HN 0.332 nan 8.300 nan 0.000 0.444 81 V N 8.165 127.921 119.914 -0.264 0.000 2.350 81 V HA 0.248 4.368 4.120 -0.000 0.000 0.285 81 V C -0.250 175.518 176.094 -0.544 0.000 1.014 81 V CA -0.792 61.352 62.300 -0.260 0.000 0.831 81 V CB 1.388 33.112 31.823 -0.165 0.000 1.000 81 V HN 0.605 nan 8.190 nan 0.000 0.433 82 I N 4.838 125.123 120.570 -0.474 0.000 2.308 82 I HA 0.338 4.508 4.170 -0.000 0.000 0.293 82 I C -0.256 175.566 176.117 -0.491 0.000 1.078 82 I CA 0.273 61.261 61.300 -0.520 0.000 1.292 82 I CB 0.886 38.757 38.000 -0.215 0.000 1.423 82 I HN 0.647 nan 8.210 nan 0.000 0.493 83 D N 6.212 126.375 120.400 -0.394 0.000 2.225 83 D HA 0.637 5.277 4.640 -0.000 0.000 0.248 83 D C -0.014 176.056 176.300 -0.383 0.000 1.096 83 D CA 0.523 54.366 54.000 -0.262 0.000 0.863 83 D CB 1.376 42.048 40.800 -0.213 0.000 1.156 83 D HN 0.889 nan 8.370 nan 0.000 0.450 84 G N 1.124 109.812 108.800 -0.187 0.000 2.885 84 G HA2 0.530 4.490 3.960 -0.000 0.000 0.685 84 G HA3 0.530 4.490 3.960 -0.000 0.000 0.685 84 G C -0.063 174.870 174.900 0.055 0.000 1.216 84 G CA -0.184 44.619 45.100 -0.494 0.000 0.790 84 G HN 1.174 nan 8.290 nan 0.000 0.631 85 G N 0.132 109.115 108.800 0.304 0.000 2.339 85 G HA2 0.463 4.423 3.960 -0.000 0.000 0.275 85 G HA3 0.463 4.423 3.960 -0.000 0.000 0.275 85 G C 0.732 175.771 174.900 0.232 0.000 1.323 85 G CA 0.098 45.397 45.100 0.331 0.000 0.927 85 G HN 1.289 nan 8.290 nan 0.000 0.486 86 I N -0.191 120.499 120.570 0.200 0.000 2.454 86 I HA 0.041 4.211 4.170 -0.000 0.000 0.254 86 I C 0.848 176.807 176.117 -0.263 0.000 1.156 86 I CA 1.046 62.339 61.300 -0.012 0.000 1.433 86 I CB -1.256 36.736 38.000 -0.014 0.000 1.082 86 I HN 0.272 nan 8.210 nan 0.000 0.432 87 Y N 1.286 121.580 120.300 -0.010 0.000 2.320 87 Y HA 0.286 4.836 4.550 -0.000 0.000 0.334 87 Y C 0.709 176.434 175.900 -0.291 0.000 1.055 87 Y CA -1.219 56.775 58.100 -0.177 0.000 1.143 87 Y CB 0.352 38.623 38.460 -0.314 0.000 1.193 87 Y HN -0.058 nan 8.280 nan 0.000 0.477 88 D N 1.935 122.257 120.400 -0.130 0.000 2.425 88 D HA 0.008 4.648 4.640 -0.000 0.000 0.247 88 D C 0.010 176.193 176.300 -0.196 0.000 1.147 88 D CA 0.723 54.662 54.000 -0.101 0.000 0.879 88 D CB 0.515 41.332 40.800 0.030 0.000 1.179 88 D HN 0.731 nan 8.370 nan 0.000 0.456 89 H N 0.213 119.240 119.070 -0.072 0.000 3.233 89 H HA 0.027 4.583 4.556 -0.000 0.000 0.263 89 H C 1.067 176.319 175.328 -0.126 0.000 1.168 89 H CA -0.142 55.865 56.048 -0.069 0.000 1.159 89 H CB 0.756 30.448 29.762 -0.117 0.000 1.593 89 H HN 0.358 nan 8.280 nan 0.000 0.580 90 D N 0.700 121.013 120.400 -0.145 0.000 2.218 90 D HA -0.202 4.438 4.640 -0.000 0.000 0.204 90 D C 1.527 177.731 176.300 -0.160 0.000 0.976 90 D CA 0.850 54.730 54.000 -0.200 0.000 0.853 90 D CB -0.641 39.984 40.800 -0.291 0.000 0.939 90 D HN 0.349 nan 8.370 nan 0.000 0.481 91 F N 1.119 121.068 119.950 -0.001 0.000 2.065 91 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 91 F C 2.810 178.628 175.800 0.031 0.000 1.112 91 F CA 0.973 58.975 58.000 0.004 0.000 1.212 91 F CB -0.560 38.430 39.000 -0.017 0.000 0.975 91 F HN -0.140 nan 8.300 nan 0.000 0.476 92 V N 0.156 120.198 119.914 0.213 0.000 2.287 92 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 92 V C 2.584 178.760 176.094 0.136 0.000 1.053 92 V CA 1.837 64.246 62.300 0.182 0.000 1.027 92 V CB -1.330 30.549 31.823 0.094 0.000 0.646 92 V HN 0.405 nan 8.190 nan 0.000 0.447 93 A N -0.399 122.453 122.820 0.052 0.000 1.892 93 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 93 A C 2.396 179.988 177.584 0.013 0.000 1.188 93 A CA 2.834 54.874 52.037 0.004 0.000 0.631 93 A CB -1.178 17.791 19.000 -0.052 0.000 0.822 93 A HN 0.506 nan 8.150 nan 0.000 0.447 94 T N 0.032 114.601 114.554 0.025 0.000 2.788 94 T HA -0.016 4.334 4.350 -0.000 0.000 0.268 94 T C 2.158 176.886 174.700 0.047 0.000 1.044 94 T CA 1.613 63.732 62.100 0.031 0.000 1.139 94 T CB -0.411 68.482 68.868 0.043 0.000 0.867 94 T HN 0.626 nan 8.240 nan 0.000 0.454 95 A N 0.644 123.517 122.820 0.089 0.000 1.969 95 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 95 A C 2.530 180.104 177.584 -0.016 0.000 1.169 95 A CA 1.079 53.153 52.037 0.062 0.000 0.635 95 A CB -0.712 18.385 19.000 0.161 0.000 0.810 95 A HN 0.372 nan 8.150 nan 0.000 0.445 96 V N -0.157 119.758 119.914 0.000 0.000 2.323 96 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 96 V C 2.349 178.415 176.094 -0.047 0.000 1.041 96 V CA 1.878 64.151 62.300 -0.045 0.000 1.025 96 V CB -0.577 31.241 31.823 -0.009 0.000 0.656 96 V HN 0.548 nan 8.190 nan 0.000 0.451 97 I N 0.352 120.904 120.570 -0.029 0.000 2.439 97 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 97 I C 2.172 178.268 176.117 -0.035 0.000 1.139 97 I CA 1.496 62.775 61.300 -0.036 0.000 1.438 97 I CB -0.451 37.529 38.000 -0.032 0.000 1.085 97 I HN 0.372 nan 8.210 nan 0.000 0.427 98 N N 0.416 119.099 118.700 -0.027 0.000 2.171 98 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 98 N C 2.042 177.528 175.510 -0.039 0.000 1.021 98 N CA 1.006 54.041 53.050 -0.025 0.000 0.854 98 N CB -0.222 38.257 38.487 -0.013 0.000 0.994 98 N HN 0.370 nan 8.380 nan 0.000 0.426 99 G N 1.093 109.860 108.800 -0.056 0.000 2.418 99 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 99 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 99 G C 1.470 176.326 174.900 -0.074 0.000 1.158 99 G CA 0.524 45.577 45.100 -0.078 0.000 0.771 99 G HN 0.173 nan 8.290 nan 0.000 0.545 100 M N -0.572 118.985 119.600 -0.072 0.000 2.117 100 M HA -0.005 4.475 4.480 -0.000 0.000 0.262 100 M C 2.539 178.805 176.300 -0.056 0.000 1.065 100 M CA 1.512 56.770 55.300 -0.070 0.000 1.114 100 M CB -0.232 32.324 32.600 -0.074 0.000 1.361 100 M HN 0.337 nan 8.290 nan 0.000 0.408 101 M N 0.532 120.104 119.600 -0.047 0.000 2.117 101 M HA -0.227 4.253 4.480 -0.000 0.000 0.262 101 M C 2.060 178.339 176.300 -0.035 0.000 1.065 101 M CA 1.913 57.191 55.300 -0.037 0.000 1.114 101 M CB -0.646 31.937 32.600 -0.029 0.000 1.361 101 M HN 0.234 nan 8.290 nan 0.000 0.408 102 Q N -0.720 119.057 119.800 -0.038 0.000 2.084 102 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 102 Q C 1.868 177.845 176.000 -0.039 0.000 0.978 102 Q CA 2.107 57.888 55.803 -0.036 0.000 0.844 102 Q CB -0.117 28.598 28.738 -0.039 0.000 0.898 102 Q HN 0.479 nan 8.270 nan 0.000 0.426 103 V N 1.682 121.568 119.914 -0.048 0.000 2.343 103 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 103 V C 2.437 178.506 176.094 -0.042 0.000 1.051 103 V CA 2.274 64.544 62.300 -0.049 0.000 1.036 103 V CB -0.738 31.047 31.823 -0.062 0.000 0.654 103 V HN 0.588 nan 8.190 nan 0.000 0.451 104 Q N -0.446 119.330 119.800 -0.040 0.000 2.297 104 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 104 Q C 2.096 178.080 176.000 -0.026 0.000 0.962 104 Q CA 1.515 57.299 55.803 -0.033 0.000 0.879 104 Q CB -0.292 28.426 28.738 -0.033 0.000 0.947 104 Q HN 0.535 nan 8.270 nan 0.000 0.462 105 L N 0.565 121.772 121.223 -0.026 0.000 2.179 105 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 105 L C 2.563 179.421 176.870 -0.020 0.000 1.096 105 L CA 1.351 56.178 54.840 -0.021 0.000 0.779 105 L CB -0.159 41.888 42.059 -0.020 0.000 0.922 105 L HN 0.411 nan 8.230 nan 0.000 0.443 106 E N -0.256 119.930 120.200 -0.024 0.000 2.140 106 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 106 E C 1.824 178.411 176.600 -0.021 0.000 0.973 106 E CA 1.446 57.832 56.400 -0.022 0.000 0.829 106 E CB 0.296 29.981 29.700 -0.026 0.000 0.781 106 E HN 0.430 nan 8.360 nan 0.000 0.466 107 T N -2.402 112.138 114.554 -0.023 0.000 3.044 107 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 107 T C 0.314 175.005 174.700 -0.015 0.000 1.081 107 T CA 0.291 62.379 62.100 -0.019 0.000 1.040 107 T CB 0.082 68.937 68.868 -0.022 0.000 0.962 107 T HN 0.231 nan 8.240 nan 0.000 0.506 108 E N 0.150 120.340 120.200 -0.017 0.000 2.637 108 E HA -0.122 4.228 4.350 -0.000 0.000 0.265 108 E C -0.898 175.695 176.600 -0.012 0.000 1.073 108 E CA 0.170 56.562 56.400 -0.015 0.000 0.778 108 E CB -2.186 27.506 29.700 -0.013 0.000 1.362 108 E HN 0.477 nan 8.360 nan 0.000 0.413 109 V N 0.513 120.420 119.914 -0.011 0.000 2.448 109 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 109 V C -2.053 174.034 176.094 -0.011 0.000 1.025 109 V CA -1.894 60.404 62.300 -0.002 0.000 0.859 109 V CB 1.748 33.579 31.823 0.013 0.000 0.988 109 V HN -0.058 nan 8.190 nan 0.000 0.431 110 P HA 0.133 nan 4.420 nan 0.000 0.265 110 P C -0.793 176.496 177.300 -0.018 0.000 1.193 110 P CA 0.147 63.240 63.100 -0.012 0.000 0.765 110 P CB 0.565 32.262 31.700 -0.005 0.000 0.823 111 V N 5.403 125.298 119.914 -0.032 0.000 2.407 111 V HA 0.251 4.371 4.120 -0.000 0.000 0.291 111 V C -0.013 176.047 176.094 -0.056 0.000 1.018 111 V CA -0.524 61.743 62.300 -0.055 0.000 0.842 111 V CB 1.241 33.022 31.823 -0.069 0.000 0.996 111 V HN 0.323 nan 8.190 nan 0.000 0.426 112 L N 3.809 124.991 121.223 -0.067 0.000 2.325 112 L HA 0.570 4.910 4.340 -0.000 0.000 0.279 112 L C 0.515 177.317 176.870 -0.113 0.000 1.054 112 L CA 0.336 55.138 54.840 -0.064 0.000 0.804 112 L CB 1.810 43.854 42.059 -0.025 0.000 1.200 112 L HN 0.638 nan 8.230 nan 0.000 0.436 113 S N 1.904 117.549 115.700 -0.091 0.000 2.429 113 S HA 0.585 5.055 4.470 -0.000 0.000 0.302 113 S C -0.280 174.251 174.600 -0.115 0.000 1.115 113 S CA -0.550 57.587 58.200 -0.106 0.000 1.095 113 S CB 0.737 63.892 63.200 -0.075 0.000 0.987 113 S HN 0.347 nan 8.310 nan 0.000 0.474 114 V N 6.023 125.850 119.914 -0.145 0.000 2.727 114 V HA 0.291 4.411 4.120 -0.000 0.000 0.336 114 V C -0.601 175.446 176.094 -0.079 0.000 1.228 114 V CA -0.438 61.772 62.300 -0.151 0.000 1.270 114 V CB 0.761 32.487 31.823 -0.163 0.000 1.486 114 V HN 0.724 nan 8.190 nan 0.000 0.638 115 V N 3.463 123.343 119.914 -0.056 0.000 2.277 115 V HA 0.423 4.543 4.120 -0.000 0.000 0.269 115 V C -0.315 175.777 176.094 -0.002 0.000 1.036 115 V CA -0.390 61.913 62.300 0.006 0.000 0.821 115 V CB 1.440 33.251 31.823 -0.019 0.000 1.052 115 V HN 0.275 nan 8.190 nan 0.000 0.462 116 L N 4.371 125.630 121.223 0.060 0.000 2.307 116 L HA 0.615 4.955 4.340 -0.000 0.000 0.282 116 L C 0.527 177.371 176.870 -0.044 0.000 1.051 116 L CA 0.258 55.123 54.840 0.042 0.000 0.804 116 L CB 1.491 43.608 42.059 0.097 0.000 1.197 116 L HN 0.527 nan 8.230 nan 0.000 0.431 117 T N 4.114 118.599 114.554 -0.114 0.000 2.892 117 T HA 0.458 4.808 4.350 -0.000 0.000 0.311 117 T C -2.282 172.279 174.700 -0.231 0.000 1.033 117 T CA -0.970 60.982 62.100 -0.247 0.000 0.991 117 T CB 1.469 70.207 68.868 -0.217 0.000 0.981 117 T HN 0.392 nan 8.240 nan 0.000 0.457 118 P HA 0.243 nan 4.420 nan 0.000 0.274 118 P C 0.614 177.868 177.300 -0.077 0.000 1.237 118 P CA -0.422 62.641 63.100 -0.061 0.000 0.793 118 P CB 1.056 32.756 31.700 -0.000 0.000 0.977 119 H N -0.009 119.120 119.070 0.098 0.000 2.456 119 H HA -0.072 4.484 4.556 -0.000 0.000 0.296 119 H C 0.185 175.611 175.328 0.163 0.000 1.079 119 H CA 1.531 57.640 56.048 0.102 0.000 1.322 119 H CB 0.139 29.978 29.762 0.130 0.000 1.388 119 H HN 0.491 nan 8.280 nan 0.000 0.538 120 H N -1.321 117.879 119.070 0.217 0.000 4.662 120 H HA 0.052 4.608 4.556 -0.000 0.000 0.650 120 H C -0.888 174.564 175.328 0.208 0.000 1.906 120 H CA 0.061 56.205 56.048 0.161 0.000 1.601 120 H CB -0.456 29.395 29.762 0.148 0.000 3.660 120 H HN 0.292 nan 8.280 nan 0.000 0.511 121 S N 4.252 120.034 115.700 0.136 0.000 2.910 121 S HA -0.152 4.318 4.470 -0.000 0.000 0.857 121 S C 1.388 176.129 174.600 0.234 0.000 0.917 121 S CA 0.726 59.012 58.200 0.144 0.000 1.426 121 S CB -0.098 63.186 63.200 0.140 0.000 1.021 121 S HN 0.971 nan 8.310 nan 0.000 0.237 122 K N 3.411 123.897 120.400 0.143 0.000 2.334 122 K HA -0.256 4.064 4.320 -0.000 0.000 0.204 122 K C 1.413 178.114 176.600 0.169 0.000 1.043 122 K CA 2.268 58.640 56.287 0.142 0.000 0.933 122 K CB -0.828 31.708 32.500 0.060 0.000 0.734 122 K HN 0.758 nan 8.250 nan 0.000 0.479 123 E N 0.948 121.265 120.200 0.195 0.000 2.012 123 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 123 E C 2.093 178.754 176.600 0.101 0.000 1.007 123 E CA 1.710 58.199 56.400 0.147 0.000 0.816 123 E CB -0.341 29.507 29.700 0.247 0.000 0.762 123 E HN 0.675 nan 8.360 nan 0.000 0.451 124 H N -1.022 118.134 119.070 0.142 0.000 2.355 124 H HA 0.046 4.602 4.556 -0.000 0.000 0.303 124 H C 2.148 177.621 175.328 0.242 0.000 1.061 124 H CA 1.101 57.256 56.048 0.178 0.000 1.368 124 H CB -0.551 29.411 29.762 0.332 0.000 1.412 124 H HN 0.300 nan 8.280 nan 0.000 0.523 125 H N 0.681 119.970 119.070 0.365 0.000 2.394 125 H HA -0.147 4.409 4.556 -0.000 0.000 0.297 125 H C 0.751 176.228 175.328 0.249 0.000 1.113 125 H CA 1.807 58.041 56.048 0.311 0.000 1.277 125 H CB 0.203 30.068 29.762 0.171 0.000 1.370 125 H HN 0.428 nan 8.280 nan 0.000 0.506 126 D N -0.490 120.025 120.400 0.193 0.000 2.249 126 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 126 D C 1.879 178.272 176.300 0.156 0.000 0.962 126 D CA 0.118 54.185 54.000 0.113 0.000 0.860 126 D CB -0.505 40.340 40.800 0.075 0.000 0.955 126 D HN 0.254 nan 8.370 nan 0.000 0.505 127 F N 1.004 120.902 119.950 -0.086 0.000 2.031 127 F HA -0.111 4.416 4.527 -0.000 0.000 0.295 127 F C 1.873 177.593 175.800 -0.134 0.000 1.133 127 F CA 1.187 59.059 58.000 -0.212 0.000 1.188 127 F CB -0.923 37.786 39.000 -0.484 0.000 0.974 127 F HN -0.130 nan 8.300 nan 0.000 0.473 128 F N 0.028 119.948 119.950 -0.050 0.000 2.154 128 F HA -0.277 4.250 4.527 -0.000 0.000 0.301 128 F C 2.835 178.599 175.800 -0.060 0.000 1.087 128 F CA 1.794 59.715 58.000 -0.132 0.000 1.274 128 F CB -0.800 38.081 39.000 -0.199 0.000 1.009 128 F HN 0.161 nan 8.300 nan 0.000 0.485 129 H N -0.621 118.438 119.070 -0.019 0.000 2.389 129 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 129 H C 2.310 177.670 175.328 0.055 0.000 1.081 129 H CA 1.013 57.047 56.048 -0.023 0.000 1.345 129 H CB -0.164 29.571 29.762 -0.045 0.000 1.393 129 H HN 0.322 nan 8.280 nan 0.000 0.520 130 A N 0.672 123.598 122.820 0.177 0.000 1.855 130 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 130 A C 2.203 179.854 177.584 0.112 0.000 1.191 130 A CA 1.465 53.581 52.037 0.132 0.000 0.613 130 A CB -1.016 18.066 19.000 0.137 0.000 0.829 130 A HN 0.514 nan 8.150 nan 0.000 0.442 131 H N -1.841 117.200 119.070 -0.048 0.000 2.289 131 H HA -0.197 4.359 4.556 -0.000 0.000 0.296 131 H C 1.944 177.272 175.328 0.001 0.000 1.091 131 H CA 2.269 58.271 56.048 -0.077 0.000 1.274 131 H CB -0.252 29.360 29.762 -0.250 0.000 1.364 131 H HN 0.452 nan 8.280 nan 0.000 0.490 132 F N 1.276 121.146 119.950 -0.133 0.000 2.161 132 F HA -0.164 4.363 4.527 0.000 0.000 0.300 132 F C 2.813 178.549 175.800 -0.106 0.000 1.089 132 F CA 1.620 59.532 58.000 -0.146 0.000 1.282 132 F CB -0.259 38.669 39.000 -0.121 0.000 1.010 132 F HN 0.134 nan 8.300 nan 0.000 0.485 133 K N -0.013 120.439 120.400 0.086 0.000 2.097 133 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 133 K C 1.982 178.578 176.600 -0.007 0.000 1.049 133 K CA 1.266 57.584 56.287 0.053 0.000 0.933 133 K CB -0.193 32.346 32.500 0.066 0.000 0.717 133 K HN 0.105 nan 8.250 nan 0.000 0.442 134 V N 1.397 121.276 119.914 -0.058 0.000 2.283 134 V HA -0.191 3.929 4.120 -0.000 0.000 0.243 134 V C 2.149 178.167 176.094 -0.128 0.000 1.039 134 V CA 1.505 63.760 62.300 -0.076 0.000 1.016 134 V CB -0.325 31.460 31.823 -0.064 0.000 0.650 134 V HN 0.248 nan 8.190 nan 0.000 0.449 135 K N 0.731 120.966 120.400 -0.275 0.000 2.211 135 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 135 K C 2.115 178.653 176.600 -0.103 0.000 1.047 135 K CA 1.370 57.498 56.287 -0.265 0.000 0.935 135 K CB -1.112 31.084 32.500 -0.506 0.000 0.728 135 K HN 0.552 nan 8.250 nan 0.000 0.452 136 G N 0.520 109.298 108.800 -0.037 0.000 2.408 136 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 136 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 136 G C 1.678 176.644 174.900 0.110 0.000 1.150 136 G CA 0.687 45.858 45.100 0.119 0.000 0.776 136 G HN 0.143 nan 8.290 nan 0.000 0.542 137 V N 0.780 120.681 119.914 -0.021 0.000 2.307 137 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 137 V C 2.644 178.583 176.094 -0.259 0.000 1.045 137 V CA 2.143 64.346 62.300 -0.161 0.000 1.024 137 V CB -0.587 31.165 31.823 -0.118 0.000 0.651 137 V HN 0.449 nan 8.190 nan 0.000 0.449 138 E N 0.492 120.643 120.200 -0.081 0.000 2.085 138 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 138 E C 2.336 178.961 176.600 0.041 0.000 0.994 138 E CA 1.370 57.774 56.400 0.007 0.000 0.801 138 E CB -0.365 29.349 29.700 0.024 0.000 0.743 138 E HN 0.600 nan 8.360 nan 0.000 0.453 139 A N 1.504 124.377 122.820 0.088 0.000 1.933 139 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 139 A C 2.394 180.173 177.584 0.325 0.000 1.175 139 A CA 1.744 53.907 52.037 0.210 0.000 0.628 139 A CB -0.629 18.527 19.000 0.259 0.000 0.814 139 A HN 0.303 nan 8.150 nan 0.000 0.444 140 A N -0.653 122.274 122.820 0.180 0.000 1.877 140 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 140 A C 1.907 179.472 177.584 -0.031 0.000 1.186 140 A CA 1.742 53.695 52.037 -0.140 0.000 0.620 140 A CB -1.025 17.661 19.000 -0.522 0.000 0.822 140 A HN 0.749 nan 8.150 nan 0.000 0.443 141 H N -0.649 118.445 119.070 0.040 0.000 2.352 141 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 141 H C 2.513 177.881 175.328 0.067 0.000 1.097 141 H CA 0.974 57.044 56.048 0.037 0.000 1.311 141 H CB -0.012 29.767 29.762 0.027 0.000 1.377 141 H HN 0.563 nan 8.280 nan 0.000 0.504 142 A N 1.251 124.182 122.820 0.186 0.000 1.877 142 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 142 A C 2.578 180.248 177.584 0.143 0.000 1.186 142 A CA 1.422 53.543 52.037 0.140 0.000 0.620 142 A CB -1.124 17.945 19.000 0.115 0.000 0.822 142 A HN 0.470 nan 8.150 nan 0.000 0.443 143 A N -0.128 122.809 122.820 0.196 0.000 1.884 143 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 143 A C 2.227 179.926 177.584 0.192 0.000 1.197 143 A CA 1.794 53.965 52.037 0.225 0.000 0.637 143 A CB -0.823 18.401 19.000 0.372 0.000 0.827 143 A HN 0.493 nan 8.150 nan 0.000 0.450 144 L N -1.185 120.158 121.223 0.199 0.000 2.012 144 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 144 L C 2.995 179.942 176.870 0.129 0.000 1.073 144 L CA 2.004 56.968 54.840 0.206 0.000 0.748 144 L CB -0.582 41.584 42.059 0.177 0.000 0.891 144 L HN 0.580 nan 8.230 nan 0.000 0.431 145 Q N -0.228 119.637 119.800 0.108 0.000 2.096 145 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 145 Q C 2.221 178.245 176.000 0.040 0.000 0.982 145 Q CA 1.764 57.609 55.803 0.069 0.000 0.850 145 Q CB -0.046 28.734 28.738 0.069 0.000 0.901 145 Q HN 0.383 nan 8.270 nan 0.000 0.422 146 I N -0.316 120.278 120.570 0.041 0.000 2.546 146 I HA -0.160 4.010 4.170 -0.000 0.000 0.255 146 I C 1.826 177.927 176.117 -0.026 0.000 1.163 146 I CA 0.716 62.023 61.300 0.012 0.000 1.457 146 I CB 0.014 38.026 38.000 0.020 0.000 1.092 146 I HN -0.006 nan 8.210 nan 0.000 0.434 147 V N -0.515 119.366 119.914 -0.054 0.000 2.453 147 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 147 V C 2.622 178.627 176.094 -0.149 0.000 1.048 147 V CA 1.821 64.011 62.300 -0.184 0.000 1.049 147 V CB -0.641 30.910 31.823 -0.454 0.000 0.672 147 V HN 0.575 nan 8.190 nan 0.000 0.457 148 S N -0.019 115.639 115.700 -0.070 0.000 2.348 148 S HA -0.256 4.214 4.470 -0.000 0.000 0.221 148 S C 2.046 176.632 174.600 -0.023 0.000 1.033 148 S CA 2.033 60.217 58.200 -0.027 0.000 1.010 148 S CB -0.292 62.921 63.200 0.021 0.000 0.891 148 S HN 0.579 nan 8.310 nan 0.000 0.442 149 E N 1.024 121.215 120.200 -0.014 0.000 2.118 149 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 149 E C 2.286 178.874 176.600 -0.019 0.000 0.992 149 E CA 1.303 57.697 56.400 -0.010 0.000 0.804 149 E CB -0.166 29.532 29.700 -0.002 0.000 0.741 149 E HN 0.585 nan 8.360 nan 0.000 0.458 150 R N -0.451 120.029 120.500 -0.034 0.000 2.115 150 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 150 R C 2.507 178.785 176.300 -0.037 0.000 1.100 150 R CA 1.293 57.371 56.100 -0.036 0.000 0.980 150 R CB -0.351 29.920 30.300 -0.048 0.000 0.875 150 R HN 0.233 nan 8.270 nan 0.000 0.445 151 S N 0.506 116.178 115.700 -0.047 0.000 2.481 151 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 151 S C 1.885 176.472 174.600 -0.020 0.000 0.996 151 S CA 0.337 58.515 58.200 -0.038 0.000 0.942 151 S CB 0.033 63.205 63.200 -0.046 0.000 0.768 151 S HN 0.225 nan 8.310 nan 0.000 0.520 152 R N 1.044 121.535 120.500 -0.016 0.000 2.051 152 R HA 0.233 4.573 4.340 -0.000 0.000 0.225 152 R C 1.498 177.793 176.300 -0.009 0.000 1.155 152 R CA 1.157 57.252 56.100 -0.008 0.000 0.945 152 R CB -0.624 29.673 30.300 -0.005 0.000 0.840 152 R HN 0.623 nan 8.270 nan 0.000 0.432 153 I N 0.000 120.564 120.570 -0.010 0.000 2.984 153 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 153 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 153 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 153 I HN 0.000 nan 8.210 nan 0.000 0.494