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 3ec9_1_B DATA FIRST_RESID 11 DATA SEQUENCE RTPYQIVADH YAASDRHDPA AXXADIAPAI EWTEXAGFPC AGTYRSADEI DATA SEQUENCE VRNVFRRLGE EWDGYTFKLD ALHDAGDTVI GVGRYSGTYR RTGKSFECRV DATA SEQUENCE AHVWRVDAGK IVHFEQFTDT LLVAQAXQP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.325 176.300 0.042 0.000 0.893 11 R CA 0.000 56.120 56.100 0.033 0.000 0.921 11 R CB 0.000 30.317 30.300 0.028 0.000 0.687 12 T N -0.755 113.834 114.554 0.059 0.000 2.882 12 T HA 0.290 4.639 4.350 -0.001 0.000 0.287 12 T C -1.871 172.878 174.700 0.082 0.000 1.014 12 T CA -1.600 60.544 62.100 0.073 0.000 1.049 12 T CB 1.255 70.177 68.868 0.090 0.000 1.001 12 T HN 0.170 nan 8.240 nan 0.000 0.525 13 P HA -0.148 nan 4.420 nan 0.000 0.216 13 P C 1.155 178.498 177.300 0.071 0.000 1.154 13 P CA 1.062 64.205 63.100 0.072 0.000 0.865 13 P CB -0.223 31.531 31.700 0.091 0.000 0.789 14 Y N 0.808 121.109 120.300 0.003 0.000 2.114 14 Y HA -0.290 4.260 4.550 -0.001 0.000 0.282 14 Y C 2.355 178.244 175.900 -0.019 0.000 1.165 14 Y CA 1.866 59.966 58.100 0.001 0.000 1.148 14 Y CB -0.927 37.545 38.460 0.021 0.000 0.972 14 Y HN -0.008 nan 8.280 nan 0.000 0.504 15 Q N -0.120 119.805 119.800 0.209 0.000 2.084 15 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 15 Q C 2.367 178.352 176.000 -0.025 0.000 0.978 15 Q CA 2.053 57.918 55.803 0.103 0.000 0.844 15 Q CB -0.218 28.593 28.738 0.122 0.000 0.898 15 Q HN 0.578 nan 8.270 nan 0.000 0.426 16 I N -0.046 120.503 120.570 -0.035 0.000 2.163 16 I HA -0.278 3.891 4.170 -0.001 0.000 0.243 16 I C 2.178 178.179 176.117 -0.194 0.000 1.085 16 I CA 0.965 62.218 61.300 -0.079 0.000 1.347 16 I CB -0.246 37.723 38.000 -0.050 0.000 1.044 16 I HN 0.053 nan 8.210 nan 0.000 0.408 17 V N 0.850 120.574 119.914 -0.315 0.000 2.379 17 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 17 V C 2.711 178.557 176.094 -0.414 0.000 1.044 17 V CA 1.769 63.693 62.300 -0.626 0.000 1.036 17 V CB -0.934 30.393 31.823 -0.827 0.000 0.664 17 V HN 0.479 nan 8.190 nan 0.000 0.453 18 A N 0.103 122.763 122.820 -0.267 0.000 1.917 18 A HA -0.299 4.020 4.320 -0.001 0.000 0.219 18 A C 1.987 179.547 177.584 -0.039 0.000 1.182 18 A CA 2.243 54.216 52.037 -0.106 0.000 0.633 18 A CB -0.699 18.197 19.000 -0.173 0.000 0.819 18 A HN 0.537 nan 8.150 nan 0.000 0.448 19 D N -1.475 118.881 120.400 -0.073 0.000 2.123 19 D HA -0.168 4.471 4.640 -0.001 0.000 0.196 19 D C 1.704 177.956 176.300 -0.080 0.000 0.992 19 D CA 1.791 55.758 54.000 -0.054 0.000 0.833 19 D CB -0.592 40.179 40.800 -0.047 0.000 0.954 19 D HN 0.780 nan 8.370 nan 0.000 0.455 20 H N -0.511 118.433 119.070 -0.211 0.000 2.289 20 H HA -0.202 4.354 4.556 -0.001 0.000 0.296 20 H C 1.814 177.058 175.328 -0.139 0.000 1.091 20 H CA 1.793 57.693 56.048 -0.247 0.000 1.274 20 H CB -0.361 29.120 29.762 -0.468 0.000 1.364 20 H HN 0.115 nan 8.280 nan 0.000 0.490 21 Y N 0.091 120.331 120.300 -0.099 0.000 2.224 21 Y HA -0.109 4.440 4.550 -0.000 0.000 0.289 21 Y C 2.812 178.670 175.900 -0.070 0.000 1.146 21 Y CA 1.145 59.244 58.100 -0.001 0.000 1.182 21 Y CB -0.957 37.583 38.460 0.135 0.000 0.983 21 Y HN 0.441 nan 8.280 nan 0.000 0.524 22 A N -0.092 122.769 122.820 0.070 0.000 1.877 22 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 22 A C 2.488 180.033 177.584 -0.065 0.000 1.186 22 A CA 1.927 53.968 52.037 0.006 0.000 0.620 22 A CB -1.253 17.745 19.000 -0.003 0.000 0.822 22 A HN 0.384 nan 8.150 nan 0.000 0.443 23 A N -0.895 121.844 122.820 -0.136 0.000 1.902 23 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 23 A C 2.490 179.926 177.584 -0.247 0.000 1.181 23 A CA 2.203 54.132 52.037 -0.181 0.000 0.623 23 A CB -0.919 17.955 19.000 -0.209 0.000 0.818 23 A HN 0.575 nan 8.150 nan 0.000 0.443 24 S N -0.471 115.030 115.700 -0.330 0.000 2.368 24 S HA -0.198 4.271 4.470 -0.001 0.000 0.224 24 S C 1.831 176.254 174.600 -0.296 0.000 1.029 24 S CA 1.768 59.772 58.200 -0.327 0.000 0.988 24 S CB -0.453 62.612 63.200 -0.225 0.000 0.838 24 S HN 0.610 nan 8.310 nan 0.000 0.462 25 D N 1.223 121.544 120.400 -0.132 0.000 2.144 25 D HA -0.128 4.511 4.640 -0.001 0.000 0.199 25 D C 2.074 178.266 176.300 -0.181 0.000 0.984 25 D CA 1.163 55.096 54.000 -0.111 0.000 0.834 25 D CB -0.107 40.695 40.800 0.004 0.000 0.955 25 D HN 0.661 nan 8.370 nan 0.000 0.465 26 R N -1.252 119.167 120.500 -0.134 0.000 2.359 26 R HA 0.097 4.437 4.340 -0.001 0.000 0.231 26 R C -0.089 176.243 176.300 0.053 0.000 0.913 26 R CA -0.128 55.966 56.100 -0.009 0.000 1.075 26 R CB -0.442 29.858 30.300 -0.000 0.000 1.087 26 R HN 0.164 nan 8.270 nan 0.000 0.515 27 H N 0.662 119.721 119.070 -0.018 0.000 2.748 27 H HA -0.139 4.417 4.556 -0.001 0.000 0.322 27 H C -1.000 174.289 175.328 -0.066 0.000 1.208 27 H CA 1.142 57.167 56.048 -0.039 0.000 1.151 27 H CB -1.392 28.372 29.762 0.003 0.000 1.505 27 H HN 0.446 nan 8.280 nan 0.000 0.429 28 D N 1.564 121.931 120.400 -0.055 0.000 2.505 28 D HA 0.163 4.802 4.640 -0.001 0.000 0.242 28 D C -0.990 175.238 176.300 -0.119 0.000 1.136 28 D CA -2.101 51.860 54.000 -0.065 0.000 0.954 28 D CB 0.910 41.671 40.800 -0.065 0.000 1.002 28 D HN 0.154 nan 8.370 nan 0.000 0.512 29 P HA -0.106 nan 4.420 nan 0.000 0.218 29 P C 1.185 178.407 177.300 -0.130 0.000 1.149 29 P CA 0.631 63.629 63.100 -0.171 0.000 0.817 29 P CB 0.308 31.925 31.700 -0.139 0.000 0.785 30 A N 0.613 123.381 122.820 -0.086 0.000 1.877 30 A HA 0.078 4.397 4.320 -0.001 0.000 0.216 30 A C 1.678 179.224 177.584 -0.062 0.000 1.186 30 A CA 1.438 53.437 52.037 -0.063 0.000 0.620 30 A CB -1.422 17.552 19.000 -0.044 0.000 0.822 30 A HN 0.350 nan 8.150 nan 0.000 0.443 35 D N 0.772 121.189 120.400 0.028 0.000 2.402 35 D HA 0.226 4.866 4.640 -0.001 0.000 0.216 35 D C 0.083 176.418 176.300 0.059 0.000 1.128 35 D CA 0.054 54.074 54.000 0.034 0.000 0.833 35 D CB 0.498 41.310 40.800 0.020 0.000 0.971 35 D HN 0.322 nan 8.370 nan 0.000 0.503 36 I N 2.060 122.670 120.570 0.068 0.000 2.533 36 I HA 0.099 4.268 4.170 -0.001 0.000 0.284 36 I C 1.050 177.214 176.117 0.078 0.000 1.109 36 I CA -0.545 60.812 61.300 0.095 0.000 1.412 36 I CB 0.280 38.327 38.000 0.079 0.000 1.396 36 I HN -0.136 nan 8.210 nan 0.000 0.543 37 A N 9.181 132.059 122.820 0.097 0.000 2.407 37 A HA 0.361 4.681 4.320 -0.001 0.000 0.248 37 A C -1.295 176.331 177.584 0.070 0.000 1.082 37 A CA -0.999 51.086 52.037 0.079 0.000 0.785 37 A CB -0.173 18.880 19.000 0.089 0.000 1.020 37 A HN 0.559 nan 8.150 nan 0.000 0.489 38 P HA -0.176 nan 4.420 nan 0.000 0.216 38 P C 1.043 178.377 177.300 0.056 0.000 1.150 38 P CA 2.258 65.385 63.100 0.046 0.000 0.843 38 P CB 0.180 31.902 31.700 0.037 0.000 0.787 39 A N -1.523 121.336 122.820 0.064 0.000 2.327 39 A HA 0.107 4.426 4.320 -0.001 0.000 0.228 39 A C 0.773 178.414 177.584 0.094 0.000 1.275 39 A CA -0.454 51.624 52.037 0.069 0.000 0.875 39 A CB -1.356 17.682 19.000 0.063 0.000 0.925 39 A HN 0.103 nan 8.150 nan 0.000 0.493 40 I N 1.007 121.643 120.570 0.110 0.000 2.845 40 I HA -0.061 4.109 4.170 -0.001 0.000 0.296 40 I C -0.034 176.177 176.117 0.157 0.000 1.216 40 I CA 0.546 61.939 61.300 0.155 0.000 1.438 40 I CB 0.250 38.356 38.000 0.176 0.000 1.342 40 I HN 0.367 nan 8.210 nan 0.000 0.577 41 E N 8.009 128.314 120.200 0.174 0.000 2.186 41 E HA 0.154 4.503 4.350 -0.001 0.000 0.255 41 E C -1.472 175.233 176.600 0.176 0.000 0.881 41 E CA -0.422 56.072 56.400 0.156 0.000 0.752 41 E CB 1.097 30.869 29.700 0.120 0.000 1.176 41 E HN 0.571 nan 8.360 nan 0.000 0.421 42 W N 4.642 125.952 121.300 0.016 0.000 2.336 42 W HA 0.296 4.956 4.660 -0.000 0.000 0.315 42 W C -1.282 175.285 176.519 0.079 0.000 1.016 42 W CA -0.522 56.851 57.345 0.047 0.000 1.318 42 W CB 1.485 30.957 29.460 0.020 0.000 1.247 42 W HN 0.255 nan 8.180 nan 0.000 0.414 43 T N 6.277 120.861 114.554 0.049 0.000 2.756 43 T HA 0.199 4.549 4.350 -0.001 0.000 0.290 43 T C 0.279 174.954 174.700 -0.043 0.000 0.985 43 T CA -0.313 61.772 62.100 -0.026 0.000 0.955 43 T CB 1.755 70.506 68.868 -0.195 0.000 0.930 43 T HN 0.275 nan 8.240 nan 0.000 0.451 47 G N -0.647 108.190 108.800 0.061 0.000 2.920 47 G HA2 0.326 4.286 3.960 -0.001 0.000 0.208 47 G HA3 0.326 4.286 3.960 -0.001 0.000 0.208 47 G C 0.322 175.283 174.900 0.101 0.000 1.159 47 G CA 0.434 45.572 45.100 0.065 0.000 0.784 47 G HN 0.370 nan 8.290 nan 0.000 0.535 48 F N 1.455 121.397 119.950 -0.014 0.000 2.389 48 F HA 0.392 4.919 4.527 -0.001 0.000 0.337 48 F C -0.977 174.826 175.800 0.004 0.000 1.112 48 F CA -2.571 55.421 58.000 -0.012 0.000 1.192 48 F CB 1.818 40.814 39.000 -0.007 0.000 1.185 48 F HN -0.145 nan 8.300 nan 0.000 0.552 49 P HA -0.164 nan 4.420 nan 0.000 0.216 49 P C 1.105 178.351 177.300 -0.091 0.000 1.150 49 P CA 1.518 64.444 63.100 -0.290 0.000 0.837 49 P CB -0.290 31.225 31.700 -0.309 0.000 0.786 50 C N -0.360 118.931 119.300 -0.015 0.000 2.551 50 C HA 0.481 4.941 4.460 -0.001 0.000 0.284 50 C C 1.402 176.591 174.990 0.331 0.000 1.329 50 C CA -0.929 58.209 59.018 0.199 0.000 1.683 50 C CB -2.281 25.594 27.740 0.226 0.000 1.730 50 C HN 0.233 nan 8.230 nan 0.000 0.591 51 A N 1.008 123.984 122.820 0.260 0.000 2.616 51 A HA 0.413 4.732 4.320 -0.001 0.000 0.234 51 A C 0.854 178.517 177.584 0.131 0.000 1.024 51 A CA 1.545 53.695 52.037 0.188 0.000 0.758 51 A CB -0.481 18.579 19.000 0.099 0.000 0.939 51 A HN 1.263 nan 8.150 nan 0.000 0.510 52 G N 0.294 109.103 108.800 0.014 0.000 2.361 52 G HA2 0.467 4.427 3.960 -0.001 0.000 0.305 52 G HA3 0.467 4.427 3.960 -0.001 0.000 0.305 52 G C -0.768 173.884 174.900 -0.413 0.000 1.367 52 G CA -0.223 44.724 45.100 -0.255 0.000 0.951 52 G HN 1.147 nan 8.290 nan 0.000 0.615 53 T N 1.106 115.351 114.554 -0.516 0.000 2.770 53 T HA 0.636 4.986 4.350 -0.001 0.000 0.283 53 T C -1.134 173.269 174.700 -0.494 0.000 0.988 53 T CA -0.043 61.850 62.100 -0.345 0.000 0.957 53 T CB 0.727 69.510 68.868 -0.141 0.000 0.930 53 T HN 0.407 nan 8.240 nan 0.000 0.443 54 Y N 1.518 121.878 120.300 0.100 0.000 2.409 54 Y HA 0.509 5.059 4.550 -0.001 0.000 0.339 54 Y C 1.380 177.314 175.900 0.057 0.000 1.033 54 Y CA -1.223 56.903 58.100 0.042 0.000 1.094 54 Y CB 1.484 39.922 38.460 -0.037 0.000 1.210 54 Y HN 0.468 nan 8.280 nan 0.000 0.456 55 R N 0.925 121.520 120.500 0.159 0.000 2.600 55 R HA 0.285 4.624 4.340 -0.001 0.000 0.392 55 R C -0.715 175.632 176.300 0.078 0.000 1.032 55 R CA -0.071 56.090 56.100 0.102 0.000 1.139 55 R CB 0.562 30.900 30.300 0.063 0.000 1.400 55 R HN 0.687 nan 8.270 nan 0.000 0.566 56 S N -2.297 113.442 115.700 0.064 0.000 2.565 56 S HA 0.465 4.935 4.470 -0.001 0.000 0.269 56 S C 0.570 175.154 174.600 -0.027 0.000 1.153 56 S CA -0.440 57.774 58.200 0.025 0.000 0.835 56 S CB 1.642 64.851 63.200 0.016 0.000 1.122 56 S HN -0.006 nan 8.310 nan 0.000 0.462 57 A N 1.104 123.901 122.820 -0.039 0.000 1.917 57 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 57 A C 1.706 179.224 177.584 -0.110 0.000 1.182 57 A CA 2.550 54.532 52.037 -0.092 0.000 0.633 57 A CB -1.534 17.430 19.000 -0.061 0.000 0.819 57 A HN 1.028 nan 8.150 nan 0.000 0.448 58 D N -0.545 119.814 120.400 -0.068 0.000 2.123 58 D HA -0.185 4.455 4.640 -0.001 0.000 0.196 58 D C 1.836 178.084 176.300 -0.087 0.000 0.992 58 D CA 1.847 55.808 54.000 -0.065 0.000 0.833 58 D CB -0.200 40.579 40.800 -0.035 0.000 0.954 58 D HN 0.649 nan 8.370 nan 0.000 0.455 59 E N -0.592 119.563 120.200 -0.075 0.000 2.208 59 E HA -0.058 4.292 4.350 -0.001 0.000 0.193 59 E C 2.267 178.693 176.600 -0.291 0.000 0.988 59 E CA 0.479 56.827 56.400 -0.087 0.000 0.828 59 E CB 0.057 29.796 29.700 0.064 0.000 0.763 59 E HN 0.455 nan 8.360 nan 0.000 0.478 60 I N 0.379 120.747 120.570 -0.336 0.000 2.252 60 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 60 I C 2.240 178.141 176.117 -0.359 0.000 1.102 60 I CA 0.695 61.638 61.300 -0.595 0.000 1.385 60 I CB -0.117 37.402 38.000 -0.801 0.000 1.064 60 I HN -0.020 nan 8.210 nan 0.000 0.414 61 V N 0.787 120.588 119.914 -0.188 0.000 2.307 61 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 61 V C 2.581 178.634 176.094 -0.067 0.000 1.045 61 V CA 1.846 64.115 62.300 -0.050 0.000 1.024 61 V CB -0.707 31.069 31.823 -0.079 0.000 0.651 61 V HN 0.340 nan 8.190 nan 0.000 0.449 62 R N 0.342 120.773 120.500 -0.115 0.000 2.066 62 R HA -0.069 4.271 4.340 -0.001 0.000 0.232 62 R C 1.948 178.164 176.300 -0.141 0.000 1.131 62 R CA 1.575 57.618 56.100 -0.096 0.000 0.955 62 R CB -0.295 29.960 30.300 -0.075 0.000 0.851 62 R HN 0.520 nan 8.270 nan 0.000 0.432 63 N N -0.433 118.109 118.700 -0.264 0.000 2.373 63 N HA 0.000 4.740 4.740 -0.001 0.000 0.181 63 N C 1.312 176.572 175.510 -0.416 0.000 1.082 63 N CA 0.517 53.378 53.050 -0.316 0.000 0.885 63 N CB 0.725 38.997 38.487 -0.358 0.000 0.977 63 N HN 0.029 nan 8.380 nan 0.000 0.462 64 V N -0.535 119.086 119.914 -0.489 0.000 3.050 64 V HA 0.145 4.264 4.120 -0.001 0.000 0.223 64 V C 1.502 177.368 176.094 -0.380 0.000 1.162 64 V CA 0.331 62.334 62.300 -0.495 0.000 1.247 64 V CB -0.604 30.766 31.823 -0.754 0.000 1.125 64 V HN -0.106 nan 8.190 nan 0.000 0.508 65 F N 1.054 120.887 119.950 -0.196 0.000 2.146 65 F HA -0.027 4.500 4.527 -0.001 0.000 0.298 65 F C 2.622 178.392 175.800 -0.050 0.000 1.096 65 F CA 1.999 59.941 58.000 -0.097 0.000 1.275 65 F CB -0.438 38.506 39.000 -0.093 0.000 1.008 65 F HN -0.015 nan 8.300 nan 0.000 0.480 66 R N 0.754 121.314 120.500 0.101 0.000 2.083 66 R HA -0.197 4.143 4.340 -0.001 0.000 0.237 66 R C 2.465 178.788 176.300 0.038 0.000 1.137 66 R CA 1.727 57.861 56.100 0.055 0.000 0.951 66 R CB -0.324 29.983 30.300 0.012 0.000 0.851 66 R HN 0.188 nan 8.270 nan 0.000 0.434 67 R N 0.472 120.972 120.500 -0.001 0.000 2.096 67 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 67 R C 2.351 178.698 176.300 0.079 0.000 1.127 67 R CA 1.446 57.554 56.100 0.014 0.000 0.968 67 R CB -0.275 30.014 30.300 -0.017 0.000 0.861 67 R HN 0.291 nan 8.270 nan 0.000 0.440 68 L N -0.355 120.898 121.223 0.051 0.000 2.012 68 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 68 L C 2.569 179.587 176.870 0.248 0.000 1.073 68 L CA 1.557 56.456 54.840 0.098 0.000 0.748 68 L CB -0.742 41.184 42.059 -0.223 0.000 0.891 68 L HN 0.464 nan 8.230 nan 0.000 0.431 69 G N -0.680 108.225 108.800 0.176 0.000 2.422 69 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.218 69 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.218 69 G C 1.432 176.406 174.900 0.124 0.000 1.146 69 G CA 0.532 45.731 45.100 0.165 0.000 0.769 69 G HN 0.428 nan 8.290 nan 0.000 0.547 70 E N 0.088 120.339 120.200 0.085 0.000 2.158 70 E HA -0.024 4.325 4.350 -0.001 0.000 0.191 70 E C 2.157 178.744 176.600 -0.022 0.000 0.982 70 E CA 0.813 57.227 56.400 0.023 0.000 0.823 70 E CB 0.046 29.746 29.700 -0.000 0.000 0.766 70 E HN 0.534 nan 8.360 nan 0.000 0.468 71 E N -1.069 119.134 120.200 0.005 0.000 2.460 71 E HA 0.030 4.380 4.350 -0.001 0.000 0.200 71 E C -0.492 175.842 176.600 -0.445 0.000 1.011 71 E CA 0.030 56.283 56.400 -0.244 0.000 0.912 71 E CB 0.464 30.057 29.700 -0.178 0.000 0.953 71 E HN 0.114 nan 8.360 nan 0.000 0.494 72 W N 0.828 122.168 121.300 0.066 0.000 2.915 72 W HA 0.284 4.944 4.660 -0.001 0.000 0.337 72 W C -0.659 175.947 176.519 0.145 0.000 1.102 72 W CA -0.929 56.529 57.345 0.188 0.000 1.224 72 W CB 1.135 30.832 29.460 0.395 0.000 1.416 72 W HN -0.255 nan 8.180 nan 0.000 0.503 73 D N 0.702 121.320 120.400 0.362 0.000 2.280 73 D HA 0.408 5.047 4.640 -0.001 0.000 0.243 73 D C 0.956 177.422 176.300 0.277 0.000 1.129 73 D CA 0.817 54.964 54.000 0.244 0.000 0.848 73 D CB 1.067 41.957 40.800 0.151 0.000 1.107 73 D HN 0.701 nan 8.370 nan 0.000 0.471 74 G N 3.462 112.397 108.800 0.225 0.000 2.221 74 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.265 74 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.265 74 G C 0.108 175.126 174.900 0.196 0.000 1.041 74 G CA 0.120 45.328 45.100 0.180 0.000 0.807 74 G HN 0.587 nan 8.290 nan 0.000 0.502 75 Y N 1.661 122.085 120.300 0.207 0.000 2.650 75 Y HA 0.410 4.960 4.550 -0.001 0.000 0.331 75 Y C 0.773 176.795 175.900 0.204 0.000 1.165 75 Y CA 1.450 59.642 58.100 0.154 0.000 1.473 75 Y CB 0.603 39.130 38.460 0.112 0.000 1.224 75 Y HN 0.177 nan 8.280 nan 0.000 0.533 76 T N 7.571 122.061 114.554 -0.106 0.000 2.912 76 T HA 0.345 4.694 4.350 -0.001 0.000 0.299 76 T C -1.754 173.106 174.700 0.266 0.000 1.052 76 T CA -0.559 61.626 62.100 0.140 0.000 0.996 76 T CB 1.012 69.904 68.868 0.040 0.000 1.070 76 T HN 0.390 nan 8.240 nan 0.000 0.465 77 F N 2.392 122.508 119.950 0.276 0.000 2.467 77 F HA 0.608 5.134 4.527 -0.001 0.000 0.336 77 F C -0.566 175.303 175.800 0.115 0.000 1.123 77 F CA -0.879 57.296 58.000 0.292 0.000 0.964 77 F CB 1.204 40.499 39.000 0.492 0.000 1.136 77 F HN 0.190 nan 8.300 nan 0.000 0.447 78 K N 6.878 126.793 120.400 -0.809 0.000 2.394 78 K HA 0.497 4.817 4.320 -0.001 0.000 0.260 78 K C -1.029 174.854 176.600 -1.193 0.000 0.967 78 K CA -0.754 55.086 56.287 -0.744 0.000 0.855 78 K CB 1.438 33.716 32.500 -0.370 0.000 1.101 78 K HN 0.708 nan 8.250 nan 0.000 0.433 79 L N 3.497 124.111 121.223 -1.016 0.000 2.360 79 L HA 0.278 4.618 4.340 -0.001 0.000 0.276 79 L C 0.732 177.367 176.870 -0.392 0.000 1.121 79 L CA 0.446 54.852 54.840 -0.724 0.000 0.845 79 L CB 0.709 42.475 42.059 -0.489 0.000 1.143 79 L HN 0.839 nan 8.230 nan 0.000 0.452 80 D N 2.704 122.933 120.400 -0.285 0.000 2.500 80 D HA 0.372 5.011 4.640 -0.001 0.000 0.218 80 D C -0.157 176.062 176.300 -0.135 0.000 1.140 80 D CA 0.465 54.358 54.000 -0.178 0.000 0.830 80 D CB 0.494 41.208 40.800 -0.144 0.000 1.055 80 D HN 0.511 nan 8.370 nan 0.000 0.512 81 A N -0.144 122.579 122.820 -0.162 0.000 2.594 81 A HA 0.681 5.000 4.320 -0.001 0.000 0.295 81 A C -2.244 175.154 177.584 -0.311 0.000 1.071 81 A CA -0.810 51.087 52.037 -0.233 0.000 0.685 81 A CB 1.568 20.416 19.000 -0.254 0.000 1.285 81 A HN 0.142 nan 8.150 nan 0.000 0.405 82 L N 2.465 123.481 121.223 -0.346 0.000 2.482 82 L HA 0.551 4.890 4.340 -0.001 0.000 0.269 82 L C -1.519 175.293 176.870 -0.097 0.000 0.967 82 L CA -0.098 54.624 54.840 -0.197 0.000 0.851 82 L CB 1.464 43.442 42.059 -0.136 0.000 1.242 82 L HN 0.763 nan 8.230 nan 0.000 0.404 83 H N 2.721 121.922 119.070 0.218 0.000 2.504 83 H HA 0.345 4.900 4.556 -0.001 0.000 0.322 83 H C -1.012 174.462 175.328 0.242 0.000 1.055 83 H CA -0.659 55.507 56.048 0.196 0.000 1.231 83 H CB 1.897 31.727 29.762 0.114 0.000 1.417 83 H HN 0.472 nan 8.280 nan 0.000 0.472 84 D N 2.778 123.381 120.400 0.339 0.000 2.411 84 D HA 0.249 4.888 4.640 -0.001 0.000 0.225 84 D C 0.078 176.477 176.300 0.165 0.000 1.156 84 D CA -0.381 53.783 54.000 0.274 0.000 0.874 84 D CB 0.457 41.325 40.800 0.112 0.000 1.034 84 D HN 0.619 nan 8.370 nan 0.000 0.502 85 A N 2.962 125.877 122.820 0.158 0.000 2.713 85 A HA 0.621 4.941 4.320 -0.001 0.000 0.296 85 A C 1.255 178.889 177.584 0.085 0.000 1.255 85 A CA 0.371 52.468 52.037 0.099 0.000 0.955 85 A CB -0.282 18.771 19.000 0.088 0.000 1.149 85 A HN 0.790 nan 8.150 nan 0.000 0.538 86 G N 0.546 109.401 108.800 0.091 0.000 2.866 86 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.274 86 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.274 86 G C 0.620 175.571 174.900 0.085 0.000 1.413 86 G CA 0.439 45.582 45.100 0.072 0.000 0.997 86 G HN 0.298 nan 8.290 nan 0.000 0.559 87 D N 1.618 122.061 120.400 0.072 0.000 2.317 87 D HA 0.199 4.839 4.640 -0.001 0.000 0.211 87 D C 1.089 177.451 176.300 0.103 0.000 0.966 87 D CA 1.511 55.558 54.000 0.078 0.000 0.876 87 D CB 0.052 40.886 40.800 0.058 0.000 0.927 87 D HN 0.370 nan 8.370 nan 0.000 0.519 88 T N 0.458 115.076 114.554 0.107 0.000 2.823 88 T HA 0.519 4.869 4.350 -0.001 0.000 0.279 88 T C -0.168 174.642 174.700 0.184 0.000 0.998 88 T CA -0.564 61.620 62.100 0.141 0.000 0.994 88 T CB 2.645 71.566 68.868 0.088 0.000 0.960 88 T HN -0.332 nan 8.240 nan 0.000 0.448 89 V N 3.902 123.971 119.914 0.258 0.000 2.709 89 V HA 0.584 4.704 4.120 -0.001 0.000 0.308 89 V C -0.988 175.341 176.094 0.391 0.000 1.062 89 V CA -0.903 61.565 62.300 0.280 0.000 0.901 89 V CB 1.872 33.806 31.823 0.185 0.000 1.003 89 V HN 0.736 nan 8.190 nan 0.000 0.425 90 I N 3.236 124.018 120.570 0.354 0.000 2.410 90 I HA 0.657 4.826 4.170 -0.001 0.000 0.286 90 I C 0.705 177.029 176.117 0.345 0.000 1.009 90 I CA 0.097 61.614 61.300 0.362 0.000 1.111 90 I CB 1.785 39.944 38.000 0.265 0.000 1.262 90 I HN 0.702 nan 8.210 nan 0.000 0.443 91 G N 5.209 114.286 108.800 0.462 0.000 2.377 91 G HA2 0.663 4.623 3.960 -0.001 0.000 0.299 91 G HA3 0.663 4.623 3.960 -0.001 0.000 0.299 91 G C -0.918 174.078 174.900 0.159 0.000 1.150 91 G CA -0.395 44.919 45.100 0.357 0.000 0.847 91 G HN 0.367 nan 8.290 nan 0.000 0.501 92 V N 0.905 120.855 119.914 0.061 0.000 2.841 92 V HA 0.964 5.084 4.120 -0.001 0.000 0.310 92 V C 0.595 176.692 176.094 0.005 0.000 1.090 92 V CA 0.377 62.688 62.300 0.018 0.000 0.930 92 V CB 1.428 33.276 31.823 0.042 0.000 1.014 92 V HN 1.340 nan 8.190 nan 0.000 0.425 93 G N 3.839 112.640 108.800 0.000 0.000 2.474 93 G HA2 0.546 4.506 3.960 -0.001 0.000 0.234 93 G HA3 0.546 4.506 3.960 -0.001 0.000 0.234 93 G C -1.610 173.216 174.900 -0.124 0.000 1.204 93 G CA -0.813 44.196 45.100 -0.152 0.000 0.939 93 G HN 0.532 nan 8.290 nan 0.000 0.491 94 R N -0.720 119.644 120.500 -0.227 0.000 2.628 94 R HA 0.584 4.924 4.340 -0.001 0.000 0.288 94 R C -1.641 174.648 176.300 -0.019 0.000 0.980 94 R CA -0.608 55.423 56.100 -0.115 0.000 0.891 94 R CB 2.093 32.322 30.300 -0.118 0.000 1.188 94 R HN 0.434 nan 8.270 nan 0.000 0.450 95 Y N 0.464 120.836 120.300 0.120 0.000 2.419 95 Y HA 0.520 5.070 4.550 -0.000 0.000 0.328 95 Y C 0.531 176.212 175.900 -0.365 0.000 1.162 95 Y CA -0.706 57.404 58.100 0.018 0.000 1.174 95 Y CB 2.120 40.738 38.460 0.263 0.000 1.228 95 Y HN 0.656 nan 8.280 nan 0.000 0.473 96 S N -0.011 115.378 115.700 -0.518 0.000 2.570 96 S HA 0.967 5.436 4.470 -0.001 0.000 0.270 96 S C -0.605 173.437 174.600 -0.930 0.000 1.149 96 S CA -0.386 57.256 58.200 -0.930 0.000 0.837 96 S CB 2.113 65.044 63.200 -0.448 0.000 1.124 96 S HN 1.278 nan 8.310 nan 0.000 0.465 97 G N -0.052 108.311 108.800 -0.729 0.000 2.338 97 G HA2 0.509 4.469 3.960 -0.001 0.000 0.295 97 G HA3 0.509 4.469 3.960 -0.001 0.000 0.295 97 G C -1.652 173.459 174.900 0.352 0.000 1.461 97 G CA -0.573 44.479 45.100 -0.079 0.000 0.817 97 G HN 0.856 nan 8.290 nan 0.000 0.556 98 T N 0.799 115.697 114.554 0.574 0.000 2.809 98 T HA 0.425 4.775 4.350 -0.001 0.000 0.284 98 T C -1.080 173.954 174.700 0.557 0.000 0.992 98 T CA -0.235 62.172 62.100 0.511 0.000 0.957 98 T CB 1.193 70.215 68.868 0.257 0.000 0.942 98 T HN 0.478 nan 8.240 nan 0.000 0.439 99 Y N 3.704 124.102 120.300 0.163 0.000 2.496 99 Y HA 0.160 4.709 4.550 -0.001 0.000 0.334 99 Y C 1.612 177.368 175.900 -0.241 0.000 1.080 99 Y CA -0.723 57.080 58.100 -0.494 0.000 1.355 99 Y CB 0.406 38.454 38.460 -0.687 0.000 1.193 99 Y HN 0.609 nan 8.280 nan 0.000 0.523 100 R N 3.289 123.440 120.500 -0.582 0.000 2.096 100 R HA -0.191 4.149 4.340 -0.001 0.000 0.235 100 R C 2.092 178.168 176.300 -0.375 0.000 1.127 100 R CA 1.701 57.579 56.100 -0.369 0.000 0.968 100 R CB -0.096 30.011 30.300 -0.321 0.000 0.861 100 R HN 0.651 nan 8.270 nan 0.000 0.440 101 R N 0.555 120.672 120.500 -0.638 0.000 2.115 101 R HA -0.102 4.238 4.340 -0.001 0.000 0.230 101 R C 1.859 178.088 176.300 -0.118 0.000 1.111 101 R CA 1.987 57.880 56.100 -0.346 0.000 0.976 101 R CB 0.045 30.129 30.300 -0.360 0.000 0.870 101 R HN 0.340 nan 8.270 nan 0.000 0.445 102 T N -5.335 109.206 114.554 -0.023 0.000 2.990 102 T HA 0.253 4.602 4.350 -0.001 0.000 0.249 102 T C 1.329 176.058 174.700 0.049 0.000 1.039 102 T CA 0.393 62.529 62.100 0.061 0.000 1.036 102 T CB 0.825 69.782 68.868 0.148 0.000 0.994 102 T HN 0.328 nan 8.240 nan 0.000 0.489 103 G N 1.808 110.633 108.800 0.042 0.000 2.162 103 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.260 103 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.260 103 G C -0.088 174.876 174.900 0.106 0.000 0.976 103 G CA 0.253 45.388 45.100 0.058 0.000 0.655 103 G HN 0.683 nan 8.290 nan 0.000 0.533 104 K N 0.783 121.272 120.400 0.149 0.000 2.143 104 K HA 0.600 4.920 4.320 -0.001 0.000 0.272 104 K C 0.030 176.795 176.600 0.275 0.000 1.001 104 K CA -0.233 56.160 56.287 0.178 0.000 0.915 104 K CB 1.333 33.928 32.500 0.159 0.000 1.047 104 K HN 0.155 nan 8.250 nan 0.000 0.458 105 S N 1.862 117.711 115.700 0.248 0.000 2.638 105 S HA 0.659 5.129 4.470 -0.001 0.000 0.298 105 S C -0.801 173.995 174.600 0.327 0.000 1.111 105 S CA -0.892 57.482 58.200 0.290 0.000 1.027 105 S CB 0.580 63.869 63.200 0.149 0.000 1.064 105 S HN 0.531 nan 8.310 nan 0.000 0.525 106 F N -0.273 119.781 119.950 0.175 0.000 2.629 106 F HA 0.854 5.380 4.527 -0.001 0.000 0.316 106 F C -0.827 175.020 175.800 0.078 0.000 1.081 106 F CA -0.998 57.078 58.000 0.125 0.000 0.954 106 F CB 1.362 40.451 39.000 0.149 0.000 1.337 106 F HN 0.590 nan 8.300 nan 0.000 0.474 107 E N 1.378 121.561 120.200 -0.028 0.000 2.308 107 E HA 0.669 5.018 4.350 -0.001 0.000 0.275 107 E C -1.630 175.087 176.600 0.195 0.000 0.890 107 E CA -0.669 55.650 56.400 -0.135 0.000 0.754 107 E CB 2.255 31.894 29.700 -0.101 0.000 1.207 107 E HN 1.179 nan 8.360 nan 0.000 0.426 108 C N 1.674 121.125 119.300 0.251 0.000 3.320 108 C HA 0.690 5.149 4.460 -0.001 0.000 0.335 108 C C -0.978 174.114 174.990 0.170 0.000 1.430 108 C CA -1.091 58.083 59.018 0.259 0.000 1.271 108 C CB 1.256 29.220 27.740 0.374 0.000 1.609 108 C HN 0.730 nan 8.230 nan 0.000 0.457 109 R N 0.390 120.957 120.500 0.112 0.000 2.528 109 R HA 0.819 5.158 4.340 -0.001 0.000 0.271 109 R C -0.637 175.663 176.300 0.001 0.000 1.056 109 R CA -0.359 55.760 56.100 0.032 0.000 1.117 109 R CB 1.381 31.692 30.300 0.020 0.000 1.085 109 R HN 1.085 nan 8.270 nan 0.000 0.530 110 V N -0.227 119.619 119.914 -0.113 0.000 2.969 110 V HA 0.688 4.807 4.120 -0.001 0.000 0.304 110 V C -1.579 174.365 176.094 -0.250 0.000 1.192 110 V CA -0.594 61.569 62.300 -0.229 0.000 0.962 110 V CB 2.169 33.609 31.823 -0.638 0.000 1.045 110 V HN 0.924 nan 8.190 nan 0.000 0.428 111 A N 4.294 126.997 122.820 -0.195 0.000 2.365 111 A HA 0.918 5.237 4.320 -0.001 0.000 0.318 111 A C -1.099 176.383 177.584 -0.170 0.000 1.091 111 A CA -0.505 51.426 52.037 -0.177 0.000 0.763 111 A CB 1.056 20.001 19.000 -0.091 0.000 1.248 111 A HN 1.095 nan 8.150 nan 0.000 0.442 112 H N 0.296 119.353 119.070 -0.021 0.000 2.547 112 H HA 0.515 5.070 4.556 -0.000 0.000 0.342 112 H C -0.986 174.201 175.328 -0.235 0.000 1.048 112 H CA -0.905 54.957 56.048 -0.310 0.000 1.204 112 H CB 1.969 31.577 29.762 -0.256 0.000 1.493 112 H HN 0.383 nan 8.280 nan 0.000 0.511 113 V N 3.847 123.617 119.914 -0.241 0.000 2.370 113 V HA 0.176 4.295 4.120 -0.001 0.000 0.279 113 V C -0.807 175.189 176.094 -0.162 0.000 1.029 113 V CA -0.669 61.613 62.300 -0.030 0.000 0.870 113 V CB 0.313 32.230 31.823 0.157 0.000 0.984 113 V HN 0.677 nan 8.190 nan 0.000 0.451 114 W N 3.981 125.355 121.300 0.123 0.000 2.666 114 W HA 0.782 5.441 4.660 -0.001 0.000 0.334 114 W C 0.122 176.758 176.519 0.195 0.000 1.051 114 W CA -0.680 56.751 57.345 0.143 0.000 1.224 114 W CB 1.592 31.090 29.460 0.064 0.000 1.405 114 W HN 0.358 nan 8.180 nan 0.000 0.513 115 R N 1.480 122.260 120.500 0.466 0.000 2.686 115 R HA 0.781 5.121 4.340 -0.001 0.000 0.286 115 R C -1.774 174.669 176.300 0.239 0.000 0.969 115 R CA -0.643 55.617 56.100 0.266 0.000 0.898 115 R CB 1.839 32.218 30.300 0.132 0.000 1.183 115 R HN 0.420 nan 8.270 nan 0.000 0.456 116 V N 2.883 122.895 119.914 0.164 0.000 2.555 116 V HA 0.374 4.494 4.120 -0.001 0.000 0.302 116 V C -0.975 175.174 176.094 0.093 0.000 1.038 116 V CA -0.641 61.734 62.300 0.124 0.000 0.887 116 V CB 1.864 33.743 31.823 0.094 0.000 0.991 116 V HN 0.769 nan 8.190 nan 0.000 0.434 117 D N 3.195 123.644 120.400 0.083 0.000 2.757 117 D HA 0.635 5.275 4.640 -0.001 0.000 0.249 117 D C 0.232 176.564 176.300 0.054 0.000 1.168 117 D CA 0.293 54.331 54.000 0.063 0.000 0.870 117 D CB 1.787 42.624 40.800 0.062 0.000 1.411 117 D HN 1.068 nan 8.370 nan 0.000 0.525 118 A N 2.873 125.720 122.820 0.045 0.000 2.745 118 A HA 0.136 4.456 4.320 -0.001 0.000 0.296 118 A C 1.500 179.107 177.584 0.038 0.000 1.500 118 A CA 1.840 53.900 52.037 0.037 0.000 0.766 118 A CB -2.102 16.919 19.000 0.035 0.000 1.030 118 A HN 1.880 nan 8.150 nan 0.000 0.489 119 G N -2.214 106.610 108.800 0.040 0.000 2.184 119 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.264 119 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.264 119 G C 0.028 174.951 174.900 0.040 0.000 0.975 119 G CA 1.061 46.182 45.100 0.036 0.000 0.642 119 G HN 1.162 nan 8.290 nan 0.000 0.536 120 K N -0.037 120.395 120.400 0.053 0.000 2.316 120 K HA 0.574 4.894 4.320 -0.001 0.000 0.251 120 K C 0.273 176.929 176.600 0.092 0.000 0.934 120 K CA -1.021 55.304 56.287 0.064 0.000 0.802 120 K CB 2.002 34.541 32.500 0.064 0.000 1.171 120 K HN 0.193 nan 8.250 nan 0.000 0.426 121 I N 2.858 123.494 120.570 0.111 0.000 2.505 121 I HA -0.076 4.093 4.170 -0.001 0.000 0.287 121 I C 1.550 177.786 176.117 0.199 0.000 1.104 121 I CA -0.035 61.373 61.300 0.180 0.000 1.387 121 I CB 0.460 38.594 38.000 0.223 0.000 1.404 121 I HN 0.401 nan 8.210 nan 0.000 0.528 122 V N 2.113 122.152 119.914 0.209 0.000 3.661 122 V HA 0.233 4.353 4.120 -0.001 0.000 0.271 122 V C 0.233 176.476 176.094 0.248 0.000 1.315 122 V CA 0.189 62.606 62.300 0.195 0.000 1.072 122 V CB -0.661 31.253 31.823 0.150 0.000 0.830 122 V HN 0.852 nan 8.190 nan 0.000 0.443 123 H N -0.327 118.834 119.070 0.151 0.000 2.894 123 H HA 0.653 5.208 4.556 -0.001 0.000 0.367 123 H C -1.916 173.434 175.328 0.037 0.000 1.144 123 H CA -0.976 55.124 56.048 0.087 0.000 1.180 123 H CB 2.301 32.087 29.762 0.040 0.000 1.758 123 H HN 0.203 nan 8.280 nan 0.000 0.541 124 F N 3.537 122.900 119.950 -0.979 0.000 2.581 124 F HA 0.454 4.980 4.527 -0.001 0.000 0.311 124 F C -1.702 173.262 175.800 -1.394 0.000 1.113 124 F CA -0.432 56.727 58.000 -1.402 0.000 0.935 124 F CB 1.981 39.833 39.000 -1.913 0.000 1.232 124 F HN 0.724 nan 8.300 nan 0.000 0.445 125 E N 5.017 124.091 120.200 -1.876 0.000 2.275 125 E HA 0.226 4.575 4.350 -0.001 0.000 0.270 125 E C -1.864 173.846 176.600 -1.483 0.000 0.882 125 E CA -0.751 54.833 56.400 -1.361 0.000 0.758 125 E CB 1.976 31.275 29.700 -0.668 0.000 1.195 125 E HN 0.800 nan 8.360 nan 0.000 0.419 126 Q N 4.193 123.266 119.800 -1.211 0.000 2.241 126 Q HA 0.356 4.696 4.340 -0.001 0.000 0.254 126 Q C -1.574 173.993 176.000 -0.721 0.000 0.917 126 Q CA -0.577 54.810 55.803 -0.694 0.000 0.919 126 Q CB 0.705 29.228 28.738 -0.358 0.000 1.237 126 Q HN 0.441 nan 8.270 nan 0.000 0.434 127 F N 2.129 121.963 119.950 -0.195 0.000 2.610 127 F HA 0.379 4.906 4.527 -0.000 0.000 0.355 127 F C 0.161 175.918 175.800 -0.072 0.000 1.140 127 F CA -0.469 57.460 58.000 -0.119 0.000 1.037 127 F CB 2.083 41.011 39.000 -0.120 0.000 1.287 127 F HN 0.408 nan 8.300 nan 0.000 0.457 128 T N 0.288 114.910 114.554 0.114 0.000 2.838 128 T HA 0.242 4.591 4.350 -0.001 0.000 0.292 128 T C -1.291 173.511 174.700 0.169 0.000 1.113 128 T CA -0.544 61.650 62.100 0.157 0.000 1.008 128 T CB 1.646 70.682 68.868 0.280 0.000 1.259 128 T HN 0.375 nan 8.240 nan 0.000 0.520 129 D N 1.531 122.046 120.400 0.193 0.000 2.551 129 D HA 0.156 4.795 4.640 -0.001 0.000 0.223 129 D C 1.682 178.066 176.300 0.140 0.000 1.144 129 D CA 0.068 54.158 54.000 0.151 0.000 1.025 129 D CB 0.400 41.291 40.800 0.151 0.000 1.085 129 D HN 0.671 nan 8.370 nan 0.000 0.506 130 T N 0.119 114.752 114.554 0.133 0.000 2.881 130 T HA -0.225 4.124 4.350 -0.001 0.000 0.270 130 T C 1.934 176.655 174.700 0.035 0.000 1.068 130 T CA 0.395 62.562 62.100 0.112 0.000 1.131 130 T CB -0.054 68.885 68.868 0.119 0.000 0.871 130 T HN 0.280 nan 8.240 nan 0.000 0.479 131 L N 0.339 121.586 121.223 0.040 0.000 2.017 131 L HA 0.146 4.485 4.340 -0.001 0.000 0.208 131 L C 2.177 179.054 176.870 0.012 0.000 1.073 131 L CA 1.461 56.313 54.840 0.020 0.000 0.745 131 L CB -0.901 41.177 42.059 0.032 0.000 0.894 131 L HN 0.165 nan 8.230 nan 0.000 0.432 132 L N -1.256 119.989 121.223 0.038 0.000 2.083 132 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 132 L C 2.471 179.305 176.870 -0.061 0.000 1.083 132 L CA 1.336 56.210 54.840 0.057 0.000 0.752 132 L CB -1.038 41.112 42.059 0.153 0.000 0.899 132 L HN 0.095 nan 8.230 nan 0.000 0.433 133 V N -0.410 119.359 119.914 -0.241 0.000 2.295 133 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 133 V C 2.703 178.661 176.094 -0.227 0.000 1.049 133 V CA 1.603 63.577 62.300 -0.543 0.000 1.024 133 V CB -1.242 30.279 31.823 -0.503 0.000 0.648 133 V HN 0.491 nan 8.190 nan 0.000 0.447 134 A N -0.776 121.954 122.820 -0.151 0.000 1.940 134 A HA -0.315 4.005 4.320 -0.001 0.000 0.219 134 A C 2.181 179.704 177.584 -0.102 0.000 1.176 134 A CA 2.064 54.022 52.037 -0.132 0.000 0.631 134 A CB -0.524 18.426 19.000 -0.084 0.000 0.814 134 A HN 0.640 nan 8.150 nan 0.000 0.446 135 Q N -0.253 119.521 119.800 -0.045 0.000 2.124 135 Q HA 0.020 4.360 4.340 -0.001 0.000 0.202 135 Q C 1.461 177.468 176.000 0.010 0.000 0.977 135 Q CA 0.653 56.454 55.803 -0.002 0.000 0.850 135 Q CB -0.497 28.265 28.738 0.041 0.000 0.901 135 Q HN 0.718 nan 8.270 nan 0.000 0.429 139 P HA 0.000 nan 4.420 nan 0.000 0.216 139 P CA 0.000 63.113 63.100 0.022 0.000 0.800 139 P CB 0.000 31.709 31.700 0.015 0.000 0.726