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 2c97_1_D DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.298 176.300 -0.004 0.000 2.045 14 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 14 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 15 A N 2.217 125.037 122.820 0.000 0.000 2.460 15 A HA 0.286 4.608 4.320 0.003 0.000 0.258 15 A C 1.842 179.428 177.584 0.004 0.000 1.300 15 A CA 0.513 52.551 52.037 0.002 0.000 0.913 15 A CB -0.240 18.764 19.000 0.006 0.000 1.031 15 A HN 0.589 nan 8.150 nan 0.000 0.512 16 S N -0.749 114.952 115.700 0.002 0.000 2.420 16 S HA -0.130 4.342 4.470 0.003 0.000 0.237 16 S C 1.736 176.338 174.600 0.003 0.000 1.023 16 S CA 1.536 59.738 58.200 0.003 0.000 0.991 16 S CB -0.628 62.572 63.200 0.001 0.000 0.792 16 S HN 0.677 nan 8.310 nan 0.000 0.488 17 G N 0.795 109.595 108.800 -0.000 0.000 2.712 17 G HA2 0.245 4.207 3.960 0.003 0.000 0.212 17 G HA3 0.245 4.207 3.960 0.003 0.000 0.212 17 G C 0.427 175.329 174.900 0.003 0.000 1.142 17 G CA 0.407 45.506 45.100 -0.002 0.000 0.789 17 G HN 0.655 nan 8.290 nan 0.000 0.535 18 V N 0.628 120.548 119.914 0.010 0.000 2.546 18 V HA 0.518 4.640 4.120 0.003 0.000 0.284 18 V C -0.323 175.792 176.094 0.036 0.000 1.050 18 V CA -1.215 61.096 62.300 0.020 0.000 0.981 18 V CB 0.894 32.730 31.823 0.022 0.000 0.990 18 V HN 0.254 nan 8.190 nan 0.000 0.474 19 R N 5.739 126.266 120.500 0.044 0.000 2.205 19 R HA 0.489 4.831 4.340 0.003 0.000 0.342 19 R C -0.971 175.448 176.300 0.198 0.000 1.058 19 R CA -0.611 55.537 56.100 0.080 0.000 0.904 19 R CB 1.128 31.409 30.300 -0.031 0.000 1.089 19 R HN 0.673 nan 8.270 nan 0.000 0.471 20 L N 2.421 123.771 121.223 0.212 0.000 2.307 20 L HA 0.589 4.931 4.340 0.003 0.000 0.284 20 L C -0.746 176.148 176.870 0.040 0.000 1.023 20 L CA -0.377 54.539 54.840 0.126 0.000 0.810 20 L CB 1.708 43.799 42.059 0.054 0.000 1.231 20 L HN 0.730 nan 8.230 nan 0.000 0.423 21 A N 6.004 128.712 122.820 -0.186 0.000 2.340 21 A HA 0.862 5.184 4.320 0.003 0.000 0.331 21 A C -0.952 176.529 177.584 -0.172 0.000 1.140 21 A CA -0.514 51.288 52.037 -0.391 0.000 0.801 21 A CB 0.851 19.369 19.000 -0.804 0.000 1.234 21 A HN 0.663 nan 8.150 nan 0.000 0.469 22 I N 1.811 122.302 120.570 -0.132 0.000 2.478 22 I HA 0.442 4.614 4.170 0.003 0.000 0.287 22 I C -0.764 175.317 176.117 -0.060 0.000 1.042 22 I CA -0.872 60.386 61.300 -0.070 0.000 1.067 22 I CB 1.961 39.938 38.000 -0.038 0.000 1.233 22 I HN 0.402 nan 8.210 nan 0.000 0.431 23 V N 6.136 126.024 119.914 -0.044 0.000 2.495 23 V HA 0.911 5.033 4.120 0.003 0.000 0.298 23 V C -0.581 175.510 176.094 -0.005 0.000 1.031 23 V CA -0.084 62.200 62.300 -0.025 0.000 0.871 23 V CB 1.551 33.358 31.823 -0.027 0.000 0.988 23 V HN 0.832 nan 8.190 nan 0.000 0.432 24 A N 4.992 127.818 122.820 0.009 0.000 2.359 24 A HA 0.836 5.158 4.320 0.003 0.000 0.303 24 A C -0.004 177.606 177.584 0.043 0.000 1.066 24 A CA -0.148 51.904 52.037 0.026 0.000 0.730 24 A CB 1.685 20.700 19.000 0.025 0.000 1.211 24 A HN 1.323 nan 8.150 nan 0.000 0.439 25 S N 1.246 116.984 115.700 0.063 0.000 2.641 25 S HA 0.520 4.992 4.470 0.003 0.000 0.261 25 S C 0.682 175.349 174.600 0.112 0.000 1.257 25 S CA 0.171 58.428 58.200 0.095 0.000 0.983 25 S CB 1.114 64.385 63.200 0.119 0.000 0.990 25 S HN 0.709 nan 8.310 nan 0.000 0.572 26 S N -1.569 114.217 115.700 0.143 0.000 2.687 26 S HA 0.194 4.666 4.470 0.003 0.000 0.247 26 S C -0.237 174.423 174.600 0.100 0.000 1.050 26 S CA -0.590 57.670 58.200 0.100 0.000 1.063 26 S CB 0.003 63.235 63.200 0.054 0.000 1.039 26 S HN 0.714 nan 8.310 nan 0.000 0.580 27 W N 5.271 126.561 121.300 -0.018 0.000 2.489 27 W HA 0.063 4.725 4.660 0.004 0.000 0.327 27 W C -0.243 176.231 176.519 -0.074 0.000 1.436 27 W CA 1.160 58.438 57.345 -0.113 0.000 1.315 27 W CB -0.273 29.143 29.460 -0.074 0.000 1.373 27 W HN 0.472 nan 8.180 nan 0.000 0.557 28 H N 2.686 121.756 119.070 -0.001 0.000 3.025 28 H HA -0.150 4.408 4.556 0.003 0.000 0.350 28 H C 1.225 176.566 175.328 0.022 0.000 1.201 28 H CA 0.668 56.731 56.048 0.025 0.000 1.164 28 H CB -1.599 28.233 29.762 0.117 0.000 1.593 28 H HN 0.694 nan 8.280 nan 0.000 0.420 29 G N 1.620 110.438 108.800 0.031 0.000 2.491 29 G HA2 -0.356 3.606 3.960 0.003 0.000 0.218 29 G HA3 -0.356 3.606 3.960 0.003 0.000 0.218 29 G C 1.569 176.496 174.900 0.044 0.000 1.180 29 G CA 1.195 46.310 45.100 0.025 0.000 0.774 29 G HN 0.547 nan 8.290 nan 0.000 0.562 30 K N 0.286 120.711 120.400 0.041 0.000 2.044 30 K HA -0.116 4.206 4.320 0.003 0.000 0.210 30 K C 2.529 179.156 176.600 0.046 0.000 1.049 30 K CA 1.616 57.925 56.287 0.036 0.000 0.927 30 K CB -0.312 32.205 32.500 0.029 0.000 0.713 30 K HN 0.444 nan 8.250 nan 0.000 0.443 31 I N 0.824 121.435 120.570 0.068 0.000 2.202 31 I HA -0.316 3.856 4.170 0.003 0.000 0.242 31 I C 2.624 178.779 176.117 0.063 0.000 1.091 31 I CA 0.878 62.214 61.300 0.060 0.000 1.368 31 I CB -0.524 37.513 38.000 0.062 0.000 1.058 31 I HN 0.300 nan 8.210 nan 0.000 0.410 32 C N 1.085 120.437 119.300 0.086 0.000 2.398 32 C HA -0.203 4.259 4.460 0.003 0.000 0.276 32 C C 2.476 177.495 174.990 0.048 0.000 1.222 32 C CA 1.006 60.069 59.018 0.074 0.000 1.746 32 C CB -1.142 26.652 27.740 0.090 0.000 2.039 32 C HN 0.526 nan 8.230 nan 0.000 0.470 33 D N 0.976 121.400 120.400 0.041 0.000 2.123 33 D HA -0.097 4.545 4.640 0.003 0.000 0.196 33 D C 2.293 178.607 176.300 0.023 0.000 0.992 33 D CA 1.811 55.827 54.000 0.027 0.000 0.833 33 D CB -0.565 40.247 40.800 0.021 0.000 0.954 33 D HN 0.519 nan 8.370 nan 0.000 0.455 34 A N 0.362 123.198 122.820 0.025 0.000 1.933 34 A HA -0.121 4.201 4.320 0.003 0.000 0.218 34 A C 2.342 179.937 177.584 0.019 0.000 1.175 34 A CA 0.915 52.964 52.037 0.020 0.000 0.628 34 A CB -0.738 18.274 19.000 0.019 0.000 0.814 34 A HN 0.222 nan 8.150 nan 0.000 0.444 35 L N -1.171 120.067 121.223 0.024 0.000 2.046 35 L HA -0.166 4.176 4.340 0.003 0.000 0.208 35 L C 2.540 179.421 176.870 0.017 0.000 1.077 35 L CA 1.105 55.959 54.840 0.022 0.000 0.747 35 L CB -0.511 41.565 42.059 0.028 0.000 0.896 35 L HN 0.450 nan 8.230 nan 0.000 0.432 36 L N 0.285 121.519 121.223 0.019 0.000 2.083 36 L HA -0.234 4.108 4.340 0.003 0.000 0.209 36 L C 1.961 178.838 176.870 0.011 0.000 1.083 36 L CA 1.951 56.800 54.840 0.014 0.000 0.752 36 L CB -0.614 41.454 42.059 0.015 0.000 0.899 36 L HN 0.215 nan 8.230 nan 0.000 0.433 37 D N -1.132 119.275 120.400 0.012 0.000 2.117 37 D HA -0.121 4.521 4.640 0.003 0.000 0.198 37 D C 2.182 178.487 176.300 0.008 0.000 0.982 37 D CA 1.345 55.351 54.000 0.010 0.000 0.828 37 D CB -0.332 40.474 40.800 0.010 0.000 0.967 37 D HN 0.393 nan 8.370 nan 0.000 0.464 38 G N 0.207 109.013 108.800 0.009 0.000 2.421 38 G HA2 -0.222 3.740 3.960 0.003 0.000 0.216 38 G HA3 -0.222 3.740 3.960 0.003 0.000 0.216 38 G C 1.731 176.635 174.900 0.007 0.000 1.171 38 G CA 1.251 46.356 45.100 0.008 0.000 0.775 38 G HN 0.424 nan 8.290 nan 0.000 0.543 39 A N 0.890 123.714 122.820 0.007 0.000 1.873 39 A HA -0.116 4.206 4.320 0.003 0.000 0.218 39 A C 2.437 180.024 177.584 0.005 0.000 1.193 39 A CA 1.908 53.948 52.037 0.005 0.000 0.629 39 A CB -0.519 18.483 19.000 0.003 0.000 0.826 39 A HN 0.362 nan 8.150 nan 0.000 0.447 40 R N -0.597 119.906 120.500 0.005 0.000 2.105 40 R HA -0.140 4.202 4.340 0.003 0.000 0.239 40 R C 2.291 178.595 176.300 0.006 0.000 1.135 40 R CA 1.788 57.892 56.100 0.006 0.000 0.967 40 R CB -0.270 30.034 30.300 0.006 0.000 0.861 40 R HN 0.538 nan 8.270 nan 0.000 0.442 41 K N -0.032 120.371 120.400 0.006 0.000 2.057 41 K HA -0.076 4.246 4.320 0.003 0.000 0.206 41 K C 2.071 178.674 176.600 0.005 0.000 1.050 41 K CA 1.134 57.424 56.287 0.006 0.000 0.935 41 K CB -0.015 32.489 32.500 0.005 0.000 0.715 41 K HN -0.029 nan 8.250 nan 0.000 0.439 42 V N 1.381 121.298 119.914 0.005 0.000 2.261 42 V HA -0.289 3.833 4.120 0.003 0.000 0.246 42 V C 2.323 178.421 176.094 0.006 0.000 1.047 42 V CA 2.091 64.394 62.300 0.005 0.000 1.015 42 V CB -0.780 31.046 31.823 0.005 0.000 0.642 42 V HN 0.383 nan 8.190 nan 0.000 0.446 43 A N 0.182 123.006 122.820 0.007 0.000 1.884 43 A HA -0.270 4.052 4.320 0.003 0.000 0.219 43 A C 2.418 180.007 177.584 0.009 0.000 1.197 43 A CA 2.786 54.828 52.037 0.009 0.000 0.637 43 A CB -1.029 17.977 19.000 0.010 0.000 0.827 43 A HN 0.640 nan 8.150 nan 0.000 0.450 44 A N -0.903 121.921 122.820 0.008 0.000 1.933 44 A HA 0.157 4.479 4.320 0.003 0.000 0.218 44 A C 2.392 179.979 177.584 0.006 0.000 1.175 44 A CA 1.860 53.901 52.037 0.007 0.000 0.628 44 A CB -1.306 17.698 19.000 0.007 0.000 0.814 44 A HN 0.838 nan 8.150 nan 0.000 0.444 45 G N -1.437 107.366 108.800 0.005 0.000 2.443 45 G HA2 -0.158 3.804 3.960 0.003 0.000 0.219 45 G HA3 -0.158 3.804 3.960 0.003 0.000 0.219 45 G C 1.183 176.086 174.900 0.004 0.000 1.131 45 G CA 1.296 46.399 45.100 0.004 0.000 0.775 45 G HN 0.521 nan 8.290 nan 0.000 0.547 46 C N 0.418 119.721 119.300 0.005 0.000 2.673 46 C HA 0.549 5.011 4.460 0.003 0.000 0.274 46 C C 2.030 177.022 174.990 0.005 0.000 1.276 46 C CA -0.020 59.001 59.018 0.005 0.000 1.701 46 C CB -0.862 26.881 27.740 0.005 0.000 1.836 46 C HN 0.767 nan 8.230 nan 0.000 0.596 47 G N 0.591 109.394 108.800 0.005 0.000 2.176 47 G HA2 -0.193 3.769 3.960 0.003 0.000 0.232 47 G HA3 -0.193 3.769 3.960 0.003 0.000 0.232 47 G C -0.051 174.854 174.900 0.008 0.000 0.986 47 G CA -0.371 44.732 45.100 0.005 0.000 0.643 47 G HN 0.489 nan 8.290 nan 0.000 0.522 48 L N 1.588 122.817 121.223 0.010 0.000 2.321 48 L HA 0.383 4.725 4.340 0.003 0.000 0.272 48 L C 0.503 177.382 176.870 0.014 0.000 1.050 48 L CA -0.843 54.006 54.840 0.015 0.000 0.893 48 L CB 0.937 43.008 42.059 0.019 0.000 1.272 48 L HN -0.045 nan 8.230 nan 0.000 0.435 49 D N 0.446 120.854 120.400 0.013 0.000 2.277 49 D HA -0.075 4.567 4.640 0.003 0.000 0.208 49 D C 0.441 176.750 176.300 0.015 0.000 0.962 49 D CA 1.288 55.295 54.000 0.012 0.000 0.865 49 D CB 0.591 41.397 40.800 0.010 0.000 0.939 49 D HN 0.445 nan 8.370 nan 0.000 0.510 50 D N 1.039 121.451 120.400 0.020 0.000 2.739 50 D HA 0.143 4.785 4.640 0.003 0.000 0.335 50 D C -2.266 174.055 176.300 0.035 0.000 1.216 50 D CA -1.078 52.936 54.000 0.024 0.000 0.808 50 D CB 1.636 42.450 40.800 0.022 0.000 1.121 50 D HN 0.063 nan 8.370 nan 0.000 0.499 51 P HA 0.148 nan 4.420 nan 0.000 0.274 51 P C -0.134 177.187 177.300 0.036 0.000 1.237 51 P CA -0.222 62.903 63.100 0.042 0.000 0.793 51 P CB 0.846 32.557 31.700 0.019 0.000 0.977 52 T N 0.813 115.392 114.554 0.042 0.000 2.769 52 T HA 0.241 4.593 4.350 0.003 0.000 0.293 52 T C 0.186 174.854 174.700 -0.054 0.000 0.931 52 T CA -0.094 62.011 62.100 0.009 0.000 1.139 52 T CB -0.054 68.814 68.868 -0.000 0.000 0.881 52 T HN 0.115 nan 8.240 nan 0.000 0.532 53 V N 4.979 124.880 119.914 -0.022 0.000 2.448 53 V HA 0.554 4.676 4.120 0.003 0.000 0.295 53 V C -0.166 175.918 176.094 -0.017 0.000 1.025 53 V CA -0.667 61.619 62.300 -0.024 0.000 0.859 53 V CB 1.908 33.726 31.823 -0.008 0.000 0.988 53 V HN 0.660 nan 8.190 nan 0.000 0.431 54 V N 5.408 125.309 119.914 -0.021 0.000 2.709 54 V HA 0.635 4.757 4.120 0.003 0.000 0.308 54 V C -0.549 175.545 176.094 -0.000 0.000 1.062 54 V CA -0.945 61.349 62.300 -0.010 0.000 0.901 54 V CB 2.435 34.249 31.823 -0.016 0.000 1.003 54 V HN 0.742 nan 8.190 nan 0.000 0.425 55 R N 2.912 123.418 120.500 0.009 0.000 2.338 55 R HA 0.709 5.051 4.340 0.003 0.000 0.317 55 R C -0.495 175.820 176.300 0.025 0.000 0.968 55 R CA -0.429 55.682 56.100 0.019 0.000 0.849 55 R CB 1.641 31.953 30.300 0.020 0.000 1.128 55 R HN 0.682 nan 8.270 nan 0.000 0.448 56 V N 0.326 120.261 119.914 0.035 0.000 3.019 56 V HA 0.388 4.510 4.120 0.003 0.000 0.317 56 V C 1.106 177.244 176.094 0.073 0.000 1.094 56 V CA -0.961 61.366 62.300 0.044 0.000 1.000 56 V CB 1.741 33.585 31.823 0.034 0.000 1.060 56 V HN 0.564 nan 8.190 nan 0.000 0.443 57 L N 2.355 123.632 121.223 0.089 0.000 1.961 57 L HA 0.484 4.826 4.340 0.003 0.000 0.210 57 L C 1.102 178.108 176.870 0.226 0.000 1.072 57 L CA 2.557 57.486 54.840 0.148 0.000 0.749 57 L CB -0.688 41.465 42.059 0.157 0.000 0.889 57 L HN 1.110 nan 8.230 nan 0.000 0.432 58 G N -3.770 105.127 108.800 0.161 0.000 2.818 58 G HA2 0.491 4.453 3.960 0.003 0.000 0.286 58 G HA3 0.491 4.453 3.960 0.003 0.000 0.286 58 G C 0.209 175.123 174.900 0.023 0.000 1.364 58 G CA -0.104 45.062 45.100 0.109 0.000 0.938 58 G HN 0.342 nan 8.290 nan 0.000 0.490 59 A N -0.348 122.455 122.820 -0.028 0.000 2.015 59 A HA 0.060 4.382 4.320 0.003 0.000 0.219 59 A C 2.165 179.718 177.584 -0.053 0.000 1.163 59 A CA 1.027 53.043 52.037 -0.034 0.000 0.646 59 A CB -0.359 18.609 19.000 -0.054 0.000 0.806 59 A HN 0.477 nan 8.150 nan 0.000 0.448 60 I N -0.039 120.487 120.570 -0.073 0.000 2.361 60 I HA -0.176 3.996 4.170 0.003 0.000 0.251 60 I C 1.900 177.998 176.117 -0.033 0.000 1.133 60 I CA 1.478 62.740 61.300 -0.063 0.000 1.413 60 I CB -1.197 36.761 38.000 -0.069 0.000 1.073 60 I HN 0.325 nan 8.210 nan 0.000 0.424 61 E N 0.442 120.633 120.200 -0.015 0.000 2.427 61 E HA -0.003 4.349 4.350 0.003 0.000 0.196 61 E C 2.161 178.761 176.600 -0.001 0.000 1.028 61 E CA 0.256 56.656 56.400 0.000 0.000 0.864 61 E CB -0.110 29.602 29.700 0.019 0.000 0.813 61 E HN 0.450 nan 8.360 nan 0.000 0.514 62 I N 0.970 121.536 120.570 -0.006 0.000 2.142 62 I HA -0.188 3.984 4.170 0.003 0.000 0.240 62 I C -0.772 175.338 176.117 -0.011 0.000 1.078 62 I CA 1.031 62.328 61.300 -0.007 0.000 1.343 62 I CB -1.316 36.679 38.000 -0.008 0.000 1.046 62 I HN 0.094 nan 8.210 nan 0.000 0.405 63 P HA -0.188 nan 4.420 nan 0.000 0.215 63 P C 2.036 179.331 177.300 -0.008 0.000 1.157 63 P CA 1.266 64.357 63.100 -0.014 0.000 0.874 63 P CB 0.001 31.690 31.700 -0.019 0.000 0.790 64 V N -0.516 119.395 119.914 -0.006 0.000 2.407 64 V HA -0.183 3.939 4.120 0.003 0.000 0.248 64 V C 2.142 178.237 176.094 0.001 0.000 1.055 64 V CA 1.788 64.087 62.300 -0.002 0.000 1.049 64 V CB -0.782 31.041 31.823 -0.000 0.000 0.662 64 V HN -0.090 nan 8.190 nan 0.000 0.455 65 V N 0.086 120.000 119.914 0.000 0.000 2.488 65 V HA -0.095 4.027 4.120 0.003 0.000 0.246 65 V C 2.715 178.806 176.094 -0.005 0.000 1.046 65 V CA 1.648 63.948 62.300 0.000 0.000 1.053 65 V CB -0.921 30.902 31.823 -0.000 0.000 0.679 65 V HN 0.606 nan 8.190 nan 0.000 0.458 66 A N -0.650 122.164 122.820 -0.009 0.000 1.902 66 A HA -0.322 4.000 4.320 0.003 0.000 0.217 66 A C 2.238 179.822 177.584 -0.000 0.000 1.181 66 A CA 2.168 54.197 52.037 -0.013 0.000 0.623 66 A CB -0.585 18.407 19.000 -0.014 0.000 0.818 66 A HN 0.579 nan 8.150 nan 0.000 0.443 67 Q N -0.845 118.957 119.800 0.004 0.000 2.077 67 Q HA -0.300 4.042 4.340 0.003 0.000 0.206 67 Q C 2.077 178.090 176.000 0.021 0.000 0.989 67 Q CA 2.208 58.017 55.803 0.011 0.000 0.853 67 Q CB -0.147 28.595 28.738 0.007 0.000 0.907 67 Q HN 0.674 nan 8.270 nan 0.000 0.418 68 E N 0.267 120.479 120.200 0.020 0.000 2.047 68 E HA -0.144 4.208 4.350 0.003 0.000 0.191 68 E C 1.972 178.606 176.600 0.057 0.000 0.987 68 E CA 1.213 57.632 56.400 0.032 0.000 0.799 68 E CB -0.349 29.367 29.700 0.025 0.000 0.752 68 E HN 0.438 nan 8.360 nan 0.000 0.449 69 L N -0.051 121.200 121.223 0.046 0.000 2.079 69 L HA -0.168 4.174 4.340 0.003 0.000 0.210 69 L C 2.457 179.428 176.870 0.168 0.000 1.081 69 L CA 1.159 56.045 54.840 0.076 0.000 0.752 69 L CB -0.588 41.421 42.059 -0.082 0.000 0.896 69 L HN 0.189 nan 8.230 nan 0.000 0.433 70 A N 0.160 123.032 122.820 0.085 0.000 2.019 70 A HA -0.181 4.141 4.320 0.003 0.000 0.219 70 A C 2.338 179.971 177.584 0.082 0.000 1.164 70 A CA 1.237 53.323 52.037 0.082 0.000 0.644 70 A CB -0.450 18.575 19.000 0.042 0.000 0.805 70 A HN 0.369 nan 8.150 nan 0.000 0.449 71 R N -0.863 119.681 120.500 0.072 0.000 2.189 71 R HA -0.039 4.303 4.340 0.003 0.000 0.223 71 R C 1.405 177.724 176.300 0.031 0.000 1.092 71 R CA 1.362 57.489 56.100 0.045 0.000 0.989 71 R CB -0.250 30.071 30.300 0.035 0.000 0.876 71 R HN 0.682 nan 8.270 nan 0.000 0.457 72 N N -0.627 118.107 118.700 0.056 0.000 2.160 72 N HA 0.031 4.773 4.740 0.003 0.000 0.226 72 N C -0.943 174.363 175.510 -0.340 0.000 1.256 72 N CA -0.115 52.878 53.050 -0.096 0.000 0.890 72 N CB 0.586 39.019 38.487 -0.091 0.000 1.116 72 N HN 0.112 nan 8.380 nan 0.000 0.517 73 H N -1.068 118.005 119.070 0.005 0.000 2.895 73 H HA 0.253 4.812 4.556 0.004 0.000 0.373 73 H C -0.303 175.028 175.328 0.005 0.000 1.174 73 H CA -0.674 55.377 56.048 0.005 0.000 1.144 73 H CB 1.560 31.325 29.762 0.005 0.000 1.793 73 H HN -0.064 nan 8.280 nan 0.000 0.551 74 D N 0.512 120.980 120.400 0.115 0.000 2.289 74 D HA 0.214 4.856 4.640 0.003 0.000 0.207 74 D C 0.128 176.467 176.300 0.066 0.000 0.966 74 D CA 0.832 54.873 54.000 0.067 0.000 0.868 74 D CB 0.551 41.377 40.800 0.044 0.000 0.943 74 D HN 0.496 nan 8.370 nan 0.000 0.514 75 A N 0.037 122.907 122.820 0.083 0.000 2.566 75 A HA 0.532 4.854 4.320 0.003 0.000 0.297 75 A C -1.336 176.263 177.584 0.024 0.000 1.059 75 A CA -0.613 51.451 52.037 0.045 0.000 0.691 75 A CB 1.641 20.660 19.000 0.031 0.000 1.282 75 A HN -0.110 nan 8.150 nan 0.000 0.401 76 V N 1.665 121.579 119.914 -0.001 0.000 2.540 76 V HA 0.545 4.667 4.120 0.003 0.000 0.302 76 V C -0.312 175.767 176.094 -0.026 0.000 1.035 76 V CA -0.693 61.586 62.300 -0.037 0.000 0.873 76 V CB 1.650 33.450 31.823 -0.040 0.000 0.992 76 V HN 0.727 nan 8.190 nan 0.000 0.428 77 V N 3.677 123.571 119.914 -0.033 0.000 2.407 77 V HA 0.704 4.826 4.120 0.003 0.000 0.278 77 V C 0.549 176.631 176.094 -0.020 0.000 1.037 77 V CA -0.392 61.896 62.300 -0.020 0.000 0.900 77 V CB 1.560 33.374 31.823 -0.015 0.000 0.983 77 V HN 1.006 nan 8.190 nan 0.000 0.459 78 A N 7.046 129.859 122.820 -0.013 0.000 2.249 78 A HA 0.820 5.142 4.320 0.003 0.000 0.314 78 A C -0.677 176.907 177.584 0.000 0.000 1.290 78 A CA -0.374 51.657 52.037 -0.009 0.000 0.893 78 A CB 0.168 19.162 19.000 -0.011 0.000 1.165 78 A HN 0.803 nan 8.150 nan 0.000 0.530 79 L N 2.570 123.798 121.223 0.008 0.000 2.346 79 L HA 0.886 5.228 4.340 0.003 0.000 0.276 79 L C 0.554 177.445 176.870 0.035 0.000 1.006 79 L CA -0.393 54.459 54.840 0.020 0.000 0.817 79 L CB 2.364 44.436 42.059 0.021 0.000 1.272 79 L HN 0.902 nan 8.230 nan 0.000 0.421 80 G N 1.343 110.171 108.800 0.048 0.000 2.349 80 G HA2 0.555 4.517 3.960 0.003 0.000 0.294 80 G HA3 0.555 4.517 3.960 0.003 0.000 0.294 80 G C -2.106 172.849 174.900 0.093 0.000 1.380 80 G CA -0.467 44.679 45.100 0.077 0.000 0.811 80 G HN 0.293 nan 8.290 nan 0.000 0.519 81 V N 0.095 120.098 119.914 0.148 0.000 2.610 81 V HA 0.552 4.674 4.120 0.003 0.000 0.298 81 V C -0.487 175.741 176.094 0.222 0.000 1.067 81 V CA -0.678 61.719 62.300 0.162 0.000 0.894 81 V CB 1.451 33.381 31.823 0.178 0.000 1.015 81 V HN 0.825 nan 8.190 nan 0.000 0.432 82 V N 5.938 125.949 119.914 0.162 0.000 2.409 82 V HA 0.596 4.718 4.120 0.003 0.000 0.291 82 V C -0.270 176.029 176.094 0.343 0.000 1.020 82 V CA -0.440 61.993 62.300 0.222 0.000 0.848 82 V CB 1.755 33.614 31.823 0.061 0.000 0.990 82 V HN 0.718 nan 8.190 nan 0.000 0.430 83 I N 4.183 124.934 120.570 0.302 0.000 2.436 83 I HA 0.504 4.676 4.170 0.003 0.000 0.289 83 I C 0.397 176.564 176.117 0.084 0.000 1.010 83 I CA -0.722 60.645 61.300 0.111 0.000 1.098 83 I CB 1.798 39.757 38.000 -0.069 0.000 1.266 83 I HN 0.651 nan 8.210 nan 0.000 0.434 84 R N 4.489 124.748 120.500 -0.402 0.000 2.522 84 R HA 0.281 4.623 4.340 0.003 0.000 0.284 84 R C 0.229 176.457 176.300 -0.119 0.000 1.032 84 R CA 0.293 56.083 56.100 -0.517 0.000 1.049 84 R CB 0.596 30.280 30.300 -1.027 0.000 0.956 84 R HN 0.877 nan 8.270 nan 0.000 0.422 85 G N 1.575 110.391 108.800 0.027 0.000 2.849 85 G HA2 0.019 3.981 3.960 0.003 0.000 0.174 85 G HA3 0.019 3.981 3.960 0.003 0.000 0.174 85 G C -0.003 174.918 174.900 0.036 0.000 1.370 85 G CA -0.347 44.790 45.100 0.062 0.000 1.040 85 G HN 0.615 nan 8.290 nan 0.000 0.582 86 Q N -0.325 119.507 119.800 0.053 0.000 2.432 86 Q HA 0.076 4.418 4.340 0.003 0.000 0.205 86 Q C 1.311 177.344 176.000 0.055 0.000 0.945 86 Q CA 0.782 56.609 55.803 0.041 0.000 0.924 86 Q CB 0.140 28.900 28.738 0.037 0.000 1.016 86 Q HN 0.604 nan 8.270 nan 0.000 0.503 87 T N -3.072 111.536 114.554 0.089 0.000 2.940 87 T HA 0.430 4.782 4.350 0.003 0.000 0.288 87 T C -2.193 172.608 174.700 0.167 0.000 1.045 87 T CA -1.907 60.263 62.100 0.118 0.000 1.018 87 T CB 1.886 70.827 68.868 0.121 0.000 1.151 87 T HN -0.266 nan 8.240 nan 0.000 0.529 88 P HA 0.056 nan 4.420 nan 0.000 0.234 88 P C 1.064 178.529 177.300 0.276 0.000 1.167 88 P CA 0.664 63.891 63.100 0.213 0.000 0.763 88 P CB -0.241 31.624 31.700 0.274 0.000 0.835 89 H N -0.665 118.532 119.070 0.212 0.000 2.325 89 H HA -0.233 4.325 4.556 0.002 0.000 0.293 89 H C 1.669 177.085 175.328 0.146 0.000 1.106 89 H CA 2.018 58.187 56.048 0.201 0.000 1.247 89 H CB -1.005 28.829 29.762 0.119 0.000 1.359 89 H HN 0.102 nan 8.280 nan 0.000 0.488 90 F N 1.321 121.295 119.950 0.040 0.000 2.115 90 F HA -0.304 4.224 4.527 0.000 0.000 0.300 90 F C 1.981 177.688 175.800 -0.155 0.000 1.092 90 F CA 2.116 60.084 58.000 -0.052 0.000 1.245 90 F CB -0.237 38.753 39.000 -0.017 0.000 0.995 90 F HN 0.239 nan 8.300 nan 0.000 0.481 91 D N -0.592 119.695 120.400 -0.188 0.000 2.117 91 D HA -0.215 4.427 4.640 0.003 0.000 0.197 91 D C 2.091 178.003 176.300 -0.646 0.000 0.987 91 D CA 1.775 55.482 54.000 -0.488 0.000 0.829 91 D CB -0.723 39.742 40.800 -0.558 0.000 0.961 91 D HN 0.403 nan 8.370 nan 0.000 0.460 92 Y N 0.924 121.095 120.300 -0.216 0.000 2.263 92 Y HA -0.075 4.477 4.550 0.003 0.000 0.292 92 Y C 2.606 178.328 175.900 -0.296 0.000 1.130 92 Y CA 0.123 58.081 58.100 -0.237 0.000 1.179 92 Y CB -0.750 37.577 38.460 -0.221 0.000 0.998 92 Y HN -0.194 nan 8.280 nan 0.000 0.532 93 V N -1.290 118.446 119.914 -0.296 0.000 2.343 93 V HA -0.336 3.786 4.120 0.003 0.000 0.247 93 V C 2.288 178.207 176.094 -0.291 0.000 1.051 93 V CA 1.819 63.941 62.300 -0.297 0.000 1.036 93 V CB -0.932 30.703 31.823 -0.313 0.000 0.654 93 V HN 0.534 nan 8.190 nan 0.000 0.451 94 C N -0.187 118.859 119.300 -0.424 0.000 2.440 94 C HA -0.120 4.342 4.460 0.003 0.000 0.278 94 C C 2.498 177.337 174.990 -0.252 0.000 1.295 94 C CA 0.594 59.375 59.018 -0.394 0.000 1.738 94 C CB -1.050 26.326 27.740 -0.605 0.000 1.987 94 C HN 0.590 nan 8.230 nan 0.000 0.492 95 D N 1.183 121.444 120.400 -0.231 0.000 2.097 95 D HA -0.088 4.554 4.640 0.003 0.000 0.195 95 D C 2.329 178.575 176.300 -0.091 0.000 0.989 95 D CA 1.783 55.702 54.000 -0.135 0.000 0.827 95 D CB -0.576 40.172 40.800 -0.087 0.000 0.966 95 D HN 0.470 nan 8.370 nan 0.000 0.456 96 A N 0.602 123.369 122.820 -0.088 0.000 1.865 96 A HA -0.182 4.140 4.320 0.003 0.000 0.217 96 A C 2.566 180.106 177.584 -0.073 0.000 1.191 96 A CA 1.734 53.729 52.037 -0.070 0.000 0.623 96 A CB -0.897 18.059 19.000 -0.074 0.000 0.826 96 A HN 0.159 nan 8.150 nan 0.000 0.444 97 V N -0.185 119.672 119.914 -0.096 0.000 2.343 97 V HA -0.237 3.885 4.120 0.003 0.000 0.247 97 V C 2.745 178.799 176.094 -0.067 0.000 1.051 97 V CA 2.464 64.716 62.300 -0.080 0.000 1.036 97 V CB -1.428 30.339 31.823 -0.093 0.000 0.654 97 V HN 0.636 nan 8.190 nan 0.000 0.451 98 T N -0.359 114.147 114.554 -0.079 0.000 2.635 98 T HA -0.317 4.035 4.350 0.003 0.000 0.267 98 T C 1.942 176.614 174.700 -0.046 0.000 1.040 98 T CA 2.011 64.073 62.100 -0.063 0.000 1.156 98 T CB -0.327 68.497 68.868 -0.074 0.000 0.863 98 T HN 0.535 nan 8.240 nan 0.000 0.430 99 Q N 0.132 119.905 119.800 -0.045 0.000 2.124 99 Q HA -0.016 4.326 4.340 0.003 0.000 0.202 99 Q C 2.740 178.724 176.000 -0.027 0.000 0.977 99 Q CA 1.342 57.126 55.803 -0.032 0.000 0.850 99 Q CB -0.430 28.291 28.738 -0.028 0.000 0.901 99 Q HN 0.619 nan 8.270 nan 0.000 0.429 100 G N 0.686 109.468 108.800 -0.031 0.000 2.404 100 G HA2 -0.190 3.772 3.960 0.003 0.000 0.214 100 G HA3 -0.190 3.772 3.960 0.003 0.000 0.214 100 G C 1.387 176.275 174.900 -0.021 0.000 1.189 100 G CA 0.382 45.467 45.100 -0.025 0.000 0.789 100 G HN 0.154 nan 8.290 nan 0.000 0.533 101 L N 0.577 121.785 121.223 -0.024 0.000 2.046 101 L HA -0.106 4.236 4.340 0.003 0.000 0.208 101 L C 3.194 180.055 176.870 -0.016 0.000 1.077 101 L CA 1.665 56.493 54.840 -0.020 0.000 0.747 101 L CB -1.047 40.998 42.059 -0.023 0.000 0.896 101 L HN 0.193 nan 8.230 nan 0.000 0.432 102 T N -0.728 113.815 114.554 -0.018 0.000 2.720 102 T HA -0.256 4.096 4.350 0.003 0.000 0.268 102 T C 1.980 176.674 174.700 -0.011 0.000 1.037 102 T CA 1.632 63.724 62.100 -0.014 0.000 1.144 102 T CB -0.265 68.593 68.868 -0.017 0.000 0.864 102 T HN 0.297 nan 8.240 nan 0.000 0.444 103 R N 0.698 121.191 120.500 -0.011 0.000 2.081 103 R HA -0.074 4.268 4.340 0.003 0.000 0.235 103 R C 2.278 178.575 176.300 -0.005 0.000 1.131 103 R CA 1.228 57.323 56.100 -0.008 0.000 0.960 103 R CB -0.529 29.766 30.300 -0.009 0.000 0.856 103 R HN 0.239 nan 8.270 nan 0.000 0.436 104 V N 1.177 121.087 119.914 -0.006 0.000 2.343 104 V HA -0.254 3.868 4.120 0.003 0.000 0.247 104 V C 2.503 178.598 176.094 0.001 0.000 1.051 104 V CA 2.035 64.334 62.300 -0.002 0.000 1.036 104 V CB -0.457 31.364 31.823 -0.003 0.000 0.654 104 V HN 0.635 nan 8.190 nan 0.000 0.451 105 S N 0.289 115.988 115.700 -0.001 0.000 2.368 105 S HA -0.150 4.322 4.470 0.003 0.000 0.225 105 S C 1.931 176.533 174.600 0.004 0.000 1.030 105 S CA 1.669 59.870 58.200 0.002 0.000 0.999 105 S CB -0.591 62.609 63.200 0.000 0.000 0.844 105 S HN 0.523 nan 8.310 nan 0.000 0.459 106 L N 0.982 122.206 121.223 0.001 0.000 2.209 106 L HA 0.063 4.405 4.340 0.003 0.000 0.207 106 L C 2.296 179.167 176.870 0.002 0.000 1.094 106 L CA 0.929 55.770 54.840 0.001 0.000 0.790 106 L CB -0.553 41.505 42.059 -0.001 0.000 0.932 106 L HN 0.180 nan 8.230 nan 0.000 0.447 107 D N 0.020 120.421 120.400 0.002 0.000 2.117 107 D HA -0.159 4.483 4.640 0.003 0.000 0.197 107 D C 2.243 178.546 176.300 0.006 0.000 0.987 107 D CA 1.866 55.868 54.000 0.003 0.000 0.829 107 D CB -0.006 40.795 40.800 0.003 0.000 0.961 107 D HN 0.305 nan 8.370 nan 0.000 0.460 108 S N -1.194 114.511 115.700 0.008 0.000 2.540 108 S HA 0.116 4.588 4.470 0.003 0.000 0.218 108 S C 0.598 175.205 174.600 0.013 0.000 0.977 108 S CA 0.065 58.272 58.200 0.012 0.000 0.918 108 S CB 0.235 63.445 63.200 0.017 0.000 0.806 108 S HN -0.028 nan 8.310 nan 0.000 0.496 109 S N 0.997 116.703 115.700 0.010 0.000 3.549 109 S HA -0.125 4.347 4.470 0.003 0.000 0.366 109 S C -0.099 174.510 174.600 0.015 0.000 1.012 109 S CA 1.018 59.224 58.200 0.011 0.000 1.141 109 S CB -2.186 61.020 63.200 0.010 0.000 0.910 109 S HN 0.776 nan 8.310 nan 0.000 0.471 110 T N 2.339 116.903 114.554 0.016 0.000 2.848 110 T HA 0.498 4.850 4.350 0.003 0.000 0.285 110 T C -2.811 171.899 174.700 0.016 0.000 0.995 110 T CA -1.494 60.618 62.100 0.021 0.000 0.970 110 T CB 1.881 70.767 68.868 0.029 0.000 0.976 110 T HN -0.182 nan 8.240 nan 0.000 0.441 111 P HA 0.160 nan 4.420 nan 0.000 0.263 111 P C -0.699 176.606 177.300 0.008 0.000 1.195 111 P CA -0.193 62.913 63.100 0.011 0.000 0.762 111 P CB 0.206 31.913 31.700 0.012 0.000 0.799 112 I N 2.718 123.290 120.570 0.003 0.000 2.428 112 I HA 0.330 4.502 4.170 0.003 0.000 0.279 112 I C 0.686 176.801 176.117 -0.005 0.000 1.040 112 I CA -1.135 60.163 61.300 -0.002 0.000 1.171 112 I CB 0.516 38.513 38.000 -0.005 0.000 1.312 112 I HN 0.279 nan 8.210 nan 0.000 0.470 113 A N 5.799 128.617 122.820 -0.004 0.000 2.407 113 A HA 0.165 4.487 4.320 0.003 0.000 0.248 113 A C 0.573 178.154 177.584 -0.006 0.000 1.082 113 A CA -0.373 51.662 52.037 -0.004 0.000 0.785 113 A CB 0.199 19.198 19.000 -0.002 0.000 1.020 113 A HN 0.824 nan 8.150 nan 0.000 0.489 114 N N 1.847 120.544 118.700 -0.005 0.000 2.521 114 N HA 0.284 5.026 4.740 0.003 0.000 0.236 114 N C 0.326 175.835 175.510 -0.002 0.000 1.067 114 N CA 0.145 53.191 53.050 -0.006 0.000 0.939 114 N CB 0.330 38.813 38.487 -0.008 0.000 1.201 114 N HN 0.653 nan 8.380 nan 0.000 0.511 115 G N 2.712 111.512 108.800 -0.000 0.000 4.331 115 G HA2 0.207 4.169 3.960 0.003 0.000 0.299 115 G HA3 0.207 4.169 3.960 0.003 0.000 0.299 115 G C -0.277 174.629 174.900 0.011 0.000 1.158 115 G CA -0.093 45.011 45.100 0.006 0.000 0.916 115 G HN 0.382 nan 8.290 nan 0.000 0.553 116 V N 2.159 122.077 119.914 0.006 0.000 2.318 116 V HA 0.329 4.451 4.120 0.003 0.000 0.271 116 V C 0.387 176.490 176.094 0.015 0.000 1.030 116 V CA -0.622 61.684 62.300 0.009 0.000 0.844 116 V CB 1.096 32.913 31.823 -0.010 0.000 1.015 116 V HN 0.246 nan 8.190 nan 0.000 0.460 117 L N 5.011 126.254 121.223 0.033 0.000 2.426 117 L HA 0.453 4.795 4.340 0.003 0.000 0.271 117 L C 0.602 177.514 176.870 0.070 0.000 1.169 117 L CA 0.201 55.067 54.840 0.043 0.000 0.836 117 L CB 1.166 43.249 42.059 0.040 0.000 1.112 117 L HN 0.811 nan 8.230 nan 0.000 0.465 118 T N -1.473 113.141 114.554 0.100 0.000 3.103 118 T HA 0.442 4.794 4.350 0.003 0.000 0.352 118 T C -0.344 174.524 174.700 0.280 0.000 1.048 118 T CA -0.744 61.483 62.100 0.211 0.000 1.175 118 T CB 0.874 69.789 68.868 0.079 0.000 1.029 118 T HN 0.666 nan 8.240 nan 0.000 0.498 119 T N 0.166 114.857 114.554 0.229 0.000 2.924 119 T HA 0.527 4.879 4.350 0.003 0.000 0.291 119 T C 0.596 175.195 174.700 -0.168 0.000 1.045 119 T CA -0.911 61.209 62.100 0.034 0.000 1.015 119 T CB 1.758 70.625 68.868 -0.003 0.000 1.103 119 T HN 0.156 nan 8.240 nan 0.000 0.496 120 N N 0.923 119.506 118.700 -0.196 0.000 2.207 120 N HA 0.067 4.809 4.740 0.003 0.000 0.182 120 N C 1.056 176.455 175.510 -0.185 0.000 1.020 120 N CA 1.327 54.212 53.050 -0.274 0.000 0.858 120 N CB -0.129 38.245 38.487 -0.188 0.000 0.991 120 N HN 0.950 nan 8.380 nan 0.000 0.427 121 T N -2.770 111.715 114.554 -0.116 0.000 2.930 121 T HA 0.331 4.683 4.350 0.003 0.000 0.290 121 T C 0.851 175.505 174.700 -0.076 0.000 1.052 121 T CA -0.796 61.255 62.100 -0.083 0.000 1.017 121 T CB 2.794 71.627 68.868 -0.059 0.000 1.137 121 T HN -0.048 nan 8.240 nan 0.000 0.511 122 E N 0.147 120.308 120.200 -0.066 0.000 2.072 122 E HA -0.177 4.175 4.350 0.003 0.000 0.191 122 E C 1.809 178.381 176.600 -0.046 0.000 0.985 122 E CA 1.153 57.511 56.400 -0.071 0.000 0.801 122 E CB 0.003 29.676 29.700 -0.045 0.000 0.750 122 E HN 0.871 nan 8.360 nan 0.000 0.452 123 E N 0.406 120.586 120.200 -0.033 0.000 2.097 123 E HA -0.287 4.065 4.350 0.003 0.000 0.196 123 E C 2.109 178.695 176.600 -0.023 0.000 1.000 123 E CA 1.547 57.933 56.400 -0.023 0.000 0.804 123 E CB 0.036 29.724 29.700 -0.020 0.000 0.740 123 E HN 0.322 nan 8.360 nan 0.000 0.454 124 Q N -0.335 119.448 119.800 -0.029 0.000 2.084 124 Q HA -0.166 4.176 4.340 0.003 0.000 0.202 124 Q C 2.189 178.178 176.000 -0.019 0.000 0.978 124 Q CA 1.447 57.236 55.803 -0.024 0.000 0.844 124 Q CB -0.148 28.572 28.738 -0.029 0.000 0.898 124 Q HN 0.376 nan 8.270 nan 0.000 0.426 125 A N 0.579 123.382 122.820 -0.028 0.000 1.930 125 A HA -0.123 4.199 4.320 0.003 0.000 0.217 125 A C 2.036 179.612 177.584 -0.013 0.000 1.175 125 A CA 0.912 52.936 52.037 -0.023 0.000 0.627 125 A CB -0.545 18.424 19.000 -0.052 0.000 0.815 125 A HN 0.271 nan 8.150 nan 0.000 0.443 126 L N -0.656 120.558 121.223 -0.015 0.000 2.046 126 L HA -0.182 4.160 4.340 0.003 0.000 0.208 126 L C 2.266 179.135 176.870 -0.002 0.000 1.077 126 L CA 1.585 56.422 54.840 -0.005 0.000 0.747 126 L CB -0.513 41.543 42.059 -0.006 0.000 0.896 126 L HN 0.306 nan 8.230 nan 0.000 0.432 127 D N 0.165 120.562 120.400 -0.005 0.000 2.263 127 D HA -0.153 4.489 4.640 0.003 0.000 0.208 127 D C 1.930 178.230 176.300 0.000 0.000 0.971 127 D CA 1.062 55.060 54.000 -0.003 0.000 0.867 127 D CB 0.170 40.967 40.800 -0.005 0.000 0.929 127 D HN 0.126 nan 8.370 nan 0.000 0.492 128 R N -1.006 119.495 120.500 0.001 0.000 2.393 128 R HA 0.395 4.737 4.340 0.003 0.000 0.244 128 R C 0.851 177.155 176.300 0.008 0.000 0.920 128 R CA 0.261 56.364 56.100 0.005 0.000 1.076 128 R CB 0.826 31.130 30.300 0.007 0.000 1.119 128 R HN -0.035 nan 8.270 nan 0.000 0.524 129 A N 0.101 122.926 122.820 0.008 0.000 2.500 129 A HA 0.368 4.690 4.320 0.003 0.000 0.267 129 A C 1.110 178.700 177.584 0.011 0.000 1.290 129 A CA 0.213 52.258 52.037 0.012 0.000 0.928 129 A CB 0.099 19.108 19.000 0.015 0.000 1.066 129 A HN 0.293 nan 8.150 nan 0.000 0.516 130 G N -0.284 108.521 108.800 0.008 0.000 2.198 130 G HA2 -0.237 3.725 3.960 0.003 0.000 0.260 130 G HA3 -0.237 3.725 3.960 0.003 0.000 0.260 130 G C 0.152 175.056 174.900 0.007 0.000 1.025 130 G CA 0.570 45.674 45.100 0.007 0.000 0.769 130 G HN 0.482 nan 8.290 nan 0.000 0.507 131 L N -0.770 120.457 121.223 0.007 0.000 2.466 131 L HA 0.289 4.631 4.340 0.003 0.000 0.257 131 L C -0.109 176.763 176.870 0.004 0.000 1.189 131 L CA -1.803 53.041 54.840 0.006 0.000 0.813 131 L CB 0.429 42.492 42.059 0.006 0.000 1.118 131 L HN -0.102 nan 8.230 nan 0.000 0.471 132 P HA -0.187 nan 4.420 nan 0.000 0.218 132 P C 0.997 178.298 177.300 0.002 0.000 1.154 132 P CA 1.571 64.672 63.100 0.003 0.000 0.872 132 P CB 0.004 31.706 31.700 0.003 0.000 0.790 133 T N -6.044 108.511 114.554 0.002 0.000 3.134 133 T HA 0.239 4.591 4.350 0.003 0.000 0.260 133 T C 0.601 175.301 174.700 0.001 0.000 1.027 133 T CA -0.366 61.734 62.100 0.001 0.000 0.913 133 T CB -0.567 68.301 68.868 0.000 0.000 1.046 133 T HN -0.169 nan 8.240 nan 0.000 0.553 134 S N 1.439 117.140 115.700 0.002 0.000 2.549 134 S HA 0.527 4.999 4.470 0.003 0.000 0.283 134 S C 1.702 176.303 174.600 0.001 0.000 1.320 134 S CA -0.104 58.097 58.200 0.001 0.000 1.058 134 S CB 0.896 64.098 63.200 0.003 0.000 0.882 134 S HN 0.609 nan 8.310 nan 0.000 0.498 135 A N 2.939 125.759 122.820 0.001 0.000 1.933 135 A HA -0.057 4.265 4.320 0.003 0.000 0.218 135 A C 0.882 178.467 177.584 0.002 0.000 1.175 135 A CA 1.320 53.357 52.037 0.001 0.000 0.628 135 A CB -0.311 18.689 19.000 -0.000 0.000 0.814 135 A HN 0.903 nan 8.150 nan 0.000 0.444 136 E N -2.307 117.894 120.200 0.002 0.000 2.460 136 E HA 0.508 4.860 4.350 0.003 0.000 0.277 136 E C -1.937 174.666 176.600 0.005 0.000 1.010 136 E CA -0.877 55.525 56.400 0.003 0.000 0.838 136 E CB 0.901 30.603 29.700 0.003 0.000 1.448 136 E HN -0.083 nan 8.360 nan 0.000 0.462 137 D N 0.253 120.656 120.400 0.005 0.000 2.408 137 D HA 0.181 4.823 4.640 0.003 0.000 0.261 137 D C 0.173 176.477 176.300 0.007 0.000 1.190 137 D CA -0.496 53.508 54.000 0.007 0.000 0.910 137 D CB 1.571 42.375 40.800 0.006 0.000 1.097 137 D HN 0.473 nan 8.370 nan 0.000 0.522 138 K N 2.007 122.413 120.400 0.009 0.000 2.057 138 K HA -0.023 4.299 4.320 0.003 0.000 0.207 138 K C 1.852 178.457 176.600 0.009 0.000 1.049 138 K CA 1.771 58.063 56.287 0.009 0.000 0.931 138 K CB -0.410 32.097 32.500 0.012 0.000 0.714 138 K HN 0.419 nan 8.250 nan 0.000 0.440 139 G N 0.031 108.838 108.800 0.011 0.000 2.446 139 G HA2 -0.289 3.673 3.960 0.003 0.000 0.217 139 G HA3 -0.289 3.673 3.960 0.003 0.000 0.217 139 G C 1.627 176.531 174.900 0.007 0.000 1.168 139 G CA 1.136 46.242 45.100 0.010 0.000 0.771 139 G HN 0.453 nan 8.290 nan 0.000 0.551 140 A N 0.243 123.067 122.820 0.007 0.000 1.877 140 A HA -0.091 4.231 4.320 0.003 0.000 0.216 140 A C 2.338 179.925 177.584 0.005 0.000 1.186 140 A CA 2.027 54.067 52.037 0.006 0.000 0.620 140 A CB -0.529 18.474 19.000 0.005 0.000 0.822 140 A HN 0.451 nan 8.150 nan 0.000 0.443 141 Q N -0.707 119.096 119.800 0.005 0.000 2.030 141 Q HA -0.173 4.169 4.340 0.003 0.000 0.204 141 Q C 2.434 178.436 176.000 0.004 0.000 0.986 141 Q CA 1.707 57.513 55.803 0.004 0.000 0.843 141 Q CB -0.422 28.318 28.738 0.004 0.000 0.904 141 Q HN 0.690 nan 8.270 nan 0.000 0.420 142 A N 0.151 122.973 122.820 0.004 0.000 1.933 142 A HA -0.184 4.138 4.320 0.003 0.000 0.218 142 A C 2.190 179.775 177.584 0.002 0.000 1.175 142 A CA 1.898 53.936 52.037 0.002 0.000 0.628 142 A CB -0.752 18.249 19.000 0.002 0.000 0.814 142 A HN 0.357 nan 8.150 nan 0.000 0.444 143 T N -0.454 114.101 114.554 0.003 0.000 2.812 143 T HA -0.074 4.278 4.350 0.003 0.000 0.264 143 T C 1.877 176.580 174.700 0.004 0.000 1.042 143 T CA 1.377 63.478 62.100 0.003 0.000 1.140 143 T CB -0.386 68.484 68.868 0.003 0.000 0.870 143 T HN 0.164 nan 8.240 nan 0.000 0.445 144 V N 1.973 121.889 119.914 0.004 0.000 2.332 144 V HA -0.200 3.922 4.120 0.003 0.000 0.248 144 V C 2.927 179.024 176.094 0.004 0.000 1.055 144 V CA 1.756 64.058 62.300 0.004 0.000 1.038 144 V CB -1.281 30.545 31.823 0.004 0.000 0.651 144 V HN 0.532 nan 8.190 nan 0.000 0.450 145 A N 0.030 122.853 122.820 0.004 0.000 1.877 145 A HA -0.138 4.184 4.320 0.003 0.000 0.216 145 A C 2.454 180.041 177.584 0.005 0.000 1.186 145 A CA 2.252 54.292 52.037 0.004 0.000 0.620 145 A CB -0.876 18.126 19.000 0.003 0.000 0.822 145 A HN 0.579 nan 8.150 nan 0.000 0.443 146 A N -0.264 122.559 122.820 0.005 0.000 1.865 146 A HA -0.084 4.238 4.320 0.003 0.000 0.217 146 A C 2.221 179.811 177.584 0.011 0.000 1.191 146 A CA 1.650 53.691 52.037 0.007 0.000 0.623 146 A CB -0.702 18.301 19.000 0.005 0.000 0.826 146 A HN 0.474 nan 8.150 nan 0.000 0.444 147 L N -0.926 120.303 121.223 0.010 0.000 2.027 147 L HA -0.157 4.185 4.340 0.003 0.000 0.206 147 L C 3.124 180.000 176.870 0.009 0.000 1.074 147 L CA 1.046 55.893 54.840 0.011 0.000 0.745 147 L CB -0.583 41.482 42.059 0.010 0.000 0.898 147 L HN 0.438 nan 8.230 nan 0.000 0.433 148 A N -0.300 122.524 122.820 0.007 0.000 1.902 148 A HA -0.201 4.121 4.320 0.003 0.000 0.217 148 A C 2.355 179.944 177.584 0.008 0.000 1.181 148 A CA 2.382 54.423 52.037 0.006 0.000 0.623 148 A CB -0.929 18.074 19.000 0.005 0.000 0.818 148 A HN 0.417 nan 8.150 nan 0.000 0.443 149 T N 0.263 114.822 114.554 0.009 0.000 2.821 149 T HA 0.051 4.403 4.350 0.003 0.000 0.267 149 T C 2.221 176.929 174.700 0.013 0.000 1.046 149 T CA 1.348 63.455 62.100 0.010 0.000 1.139 149 T CB -0.441 68.432 68.868 0.009 0.000 0.871 149 T HN 0.594 nan 8.240 nan 0.000 0.454 150 A N 1.539 124.368 122.820 0.015 0.000 1.883 150 A HA -0.029 4.293 4.320 0.003 0.000 0.217 150 A C 2.307 179.899 177.584 0.014 0.000 1.186 150 A CA 1.298 53.345 52.037 0.017 0.000 0.624 150 A CB -0.921 18.092 19.000 0.021 0.000 0.822 150 A HN 0.473 nan 8.150 nan 0.000 0.444 151 L N -0.923 120.305 121.223 0.010 0.000 2.046 151 L HA -0.159 4.183 4.340 0.003 0.000 0.208 151 L C 2.823 179.697 176.870 0.007 0.000 1.077 151 L CA 1.740 56.583 54.840 0.004 0.000 0.747 151 L CB -0.952 41.107 42.059 -0.001 0.000 0.896 151 L HN 0.356 nan 8.230 nan 0.000 0.432 152 T N 0.344 114.904 114.554 0.011 0.000 2.674 152 T HA -0.175 4.177 4.350 0.003 0.000 0.265 152 T C 1.981 176.697 174.700 0.026 0.000 1.039 152 T CA 1.267 63.377 62.100 0.017 0.000 1.150 152 T CB -0.303 68.574 68.868 0.014 0.000 0.864 152 T HN 0.178 nan 8.240 nan 0.000 0.427 153 L N 0.411 121.649 121.223 0.024 0.000 2.079 153 L HA -0.130 4.212 4.340 0.003 0.000 0.210 153 L C 2.827 179.723 176.870 0.044 0.000 1.081 153 L CA 1.162 56.020 54.840 0.030 0.000 0.752 153 L CB -0.383 41.690 42.059 0.024 0.000 0.896 153 L HN 0.117 nan 8.230 nan 0.000 0.433 154 R N 0.242 120.765 120.500 0.038 0.000 2.083 154 R HA -0.170 4.172 4.340 0.003 0.000 0.237 154 R C 2.211 178.560 176.300 0.082 0.000 1.137 154 R CA 1.401 57.527 56.100 0.044 0.000 0.951 154 R CB -0.169 30.136 30.300 0.007 0.000 0.851 154 R HN 0.202 nan 8.270 nan 0.000 0.434 155 E N 0.126 120.361 120.200 0.059 0.000 2.152 155 E HA -0.100 4.252 4.350 0.003 0.000 0.192 155 E C 1.983 178.709 176.600 0.211 0.000 0.983 155 E CA 0.838 57.307 56.400 0.114 0.000 0.818 155 E CB -0.095 29.634 29.700 0.047 0.000 0.758 155 E HN 0.398 nan 8.360 nan 0.000 0.467 156 L N 0.093 121.384 121.223 0.113 0.000 2.156 156 L HA -0.056 4.286 4.340 0.003 0.000 0.208 156 L C 1.512 178.413 176.870 0.052 0.000 1.095 156 L CA 0.660 55.544 54.840 0.072 0.000 0.770 156 L CB -0.029 42.054 42.059 0.040 0.000 0.914 156 L HN -0.055 nan 8.230 nan 0.000 0.439 157 R N -0.388 120.158 120.500 0.076 0.000 2.517 157 R HA 0.456 4.798 4.340 0.003 0.000 0.250 157 R C 0.167 176.469 176.300 0.004 0.000 1.213 157 R CA -0.319 55.804 56.100 0.039 0.000 1.146 157 R CB 0.330 30.659 30.300 0.048 0.000 1.279 157 R HN 0.030 nan 8.270 nan 0.000 0.597 158 A N 1.916 124.720 122.820 -0.026 0.000 2.491 158 A HA 0.168 4.490 4.320 0.003 0.000 0.261 158 A C -0.386 177.191 177.584 -0.012 0.000 1.101 158 A CA 0.296 52.282 52.037 -0.085 0.000 0.772 158 A CB -0.454 18.520 19.000 -0.044 0.000 1.043 158 A HN 0.849 nan 8.150 nan 0.000 0.501 159 H N -0.242 118.828 119.070 -0.000 0.000 2.981 159 H HA 0.702 5.260 4.556 0.003 0.000 0.327 159 H C -0.998 174.330 175.328 -0.001 0.000 1.342 159 H CA -0.661 55.386 56.048 -0.001 0.000 1.123 159 H CB 0.840 30.602 29.762 -0.000 0.000 1.851 159 H HN 0.456 nan 8.280 nan 0.000 0.531 160 S N 0.000 115.819 115.700 0.199 0.000 2.498 160 S HA 0.000 4.472 4.470 0.003 0.000 0.327 160 S CA 0.000 58.273 58.200 0.121 0.000 1.107 160 S CB 0.000 63.235 63.200 0.058 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517