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 3hef_1_B DATA FIRST_RESID 10 DATA SEQUENCE PSDYMPEVAD DICSLLSSGE SLLKVCKRPG MPDKSTVFRW LAKHEDFRDK DATA SEQUENCE YAKATEARAD SIFEEIFEIA DNAIPDAAEV AKARLRVDTR KWALARMNPR DATA SEQUENCE KYGDKVTNEL VGKDGGAIQI ETSPMSTLFG 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.409 177.300 0.181 0.000 1.155 10 P CA 0.000 63.181 63.100 0.134 0.000 0.800 10 P CB 0.000 31.799 31.700 0.165 0.000 0.726 11 S N -0.877 114.957 115.700 0.223 0.000 2.731 11 S HA 0.123 4.593 4.470 0.001 0.000 0.244 11 S C 0.493 175.369 174.600 0.461 0.000 1.084 11 S CA 0.012 58.373 58.200 0.268 0.000 0.877 11 S CB 0.168 63.466 63.200 0.163 0.000 0.798 11 S HN 0.406 nan 8.310 nan 0.000 0.496 12 D N 1.652 122.231 120.400 0.299 0.000 2.414 12 D HA 0.106 4.747 4.640 0.001 0.000 0.242 12 D C -0.768 175.564 176.300 0.053 0.000 1.129 12 D CA 0.090 54.204 54.000 0.191 0.000 0.885 12 D CB 0.399 41.237 40.800 0.063 0.000 1.198 12 D HN 0.375 nan 8.370 nan 0.000 0.437 13 Y N 2.699 122.725 120.300 -0.455 0.000 2.650 13 Y HA 0.091 4.642 4.550 0.001 0.000 0.331 13 Y C -0.315 174.975 175.900 -1.016 0.000 1.165 13 Y CA 0.302 57.554 58.100 -1.413 0.000 1.473 13 Y CB 0.135 37.847 38.460 -1.247 0.000 1.224 13 Y HN 0.204 nan 8.280 nan 0.000 0.533 14 M N 9.927 128.492 119.600 -1.725 0.000 2.022 14 M HA 0.248 4.729 4.480 0.001 0.000 0.298 14 M C -1.933 173.649 176.300 -1.197 0.000 0.909 14 M CA -1.698 52.952 55.300 -1.084 0.000 0.914 14 M CB 1.947 34.249 32.600 -0.497 0.000 1.486 14 M HN 0.398 nan 8.290 nan 0.000 0.415 15 P HA -0.227 nan 4.420 nan 0.000 0.217 15 P C 0.716 177.753 177.300 -0.438 0.000 1.158 15 P CA 1.624 64.242 63.100 -0.804 0.000 0.887 15 P CB 0.237 31.633 31.700 -0.507 0.000 0.792 16 E N -0.958 119.044 120.200 -0.330 0.000 2.110 16 E HA -0.121 4.230 4.350 0.001 0.000 0.193 16 E C 1.893 178.410 176.600 -0.138 0.000 0.988 16 E CA 1.014 57.303 56.400 -0.185 0.000 0.804 16 E CB -0.441 29.173 29.700 -0.142 0.000 0.745 16 E HN 0.088 nan 8.360 nan 0.000 0.458 17 V N 0.997 120.817 119.914 -0.157 0.000 2.488 17 V HA -0.180 3.940 4.120 0.001 0.000 0.246 17 V C 2.260 178.360 176.094 0.010 0.000 1.046 17 V CA 1.551 63.838 62.300 -0.022 0.000 1.053 17 V CB -0.509 31.370 31.823 0.094 0.000 0.679 17 V HN 0.293 nan 8.190 nan 0.000 0.458 18 A N 0.128 122.865 122.820 -0.139 0.000 1.902 18 A HA -0.303 4.018 4.320 0.001 0.000 0.217 18 A C 2.048 179.625 177.584 -0.012 0.000 1.181 18 A CA 2.233 54.120 52.037 -0.249 0.000 0.623 18 A CB -0.673 17.834 19.000 -0.823 0.000 0.818 18 A HN 0.550 nan 8.150 nan 0.000 0.443 19 D N -0.078 120.298 120.400 -0.040 0.000 2.117 19 D HA -0.141 4.499 4.640 0.001 0.000 0.197 19 D C 1.338 177.674 176.300 0.061 0.000 0.987 19 D CA 1.451 55.474 54.000 0.038 0.000 0.829 19 D CB -0.203 40.592 40.800 -0.008 0.000 0.961 19 D HN 0.377 nan 8.370 nan 0.000 0.460 20 D N -0.141 120.280 120.400 0.035 0.000 2.123 20 D HA -0.134 4.507 4.640 0.001 0.000 0.196 20 D C 2.322 178.668 176.300 0.076 0.000 0.992 20 D CA 0.571 54.597 54.000 0.043 0.000 0.833 20 D CB -0.284 40.532 40.800 0.027 0.000 0.954 20 D HN 0.358 nan 8.370 nan 0.000 0.455 21 I N 0.696 121.338 120.570 0.120 0.000 2.163 21 I HA -0.317 3.854 4.170 0.001 0.000 0.243 21 I C 2.537 178.751 176.117 0.162 0.000 1.085 21 I CA 0.824 62.225 61.300 0.169 0.000 1.347 21 I CB -0.224 37.951 38.000 0.293 0.000 1.044 21 I HN 0.076 nan 8.210 nan 0.000 0.408 22 C N -0.014 119.414 119.300 0.213 0.000 2.413 22 C HA -0.146 4.315 4.460 0.001 0.000 0.276 22 C C 3.180 178.203 174.990 0.054 0.000 1.248 22 C CA 1.264 60.364 59.018 0.136 0.000 1.742 22 C CB -1.008 26.850 27.740 0.197 0.000 2.017 22 C HN 0.503 nan 8.230 nan 0.000 0.481 23 S N 1.024 116.760 115.700 0.060 0.000 2.368 23 S HA -0.096 4.375 4.470 0.001 0.000 0.225 23 S C 1.638 176.252 174.600 0.023 0.000 1.030 23 S CA 1.206 59.427 58.200 0.035 0.000 0.999 23 S CB -0.289 62.931 63.200 0.033 0.000 0.844 23 S HN 0.393 nan 8.310 nan 0.000 0.459 24 L N 1.395 122.635 121.223 0.028 0.000 2.056 24 L HA 0.031 4.371 4.340 0.001 0.000 0.207 24 L C 2.163 179.036 176.870 0.005 0.000 1.078 24 L CA 1.369 56.221 54.840 0.020 0.000 0.749 24 L CB -1.115 40.960 42.059 0.027 0.000 0.901 24 L HN 0.268 nan 8.230 nan 0.000 0.433 25 L N -1.377 119.840 121.223 -0.010 0.000 2.046 25 L HA -0.219 4.121 4.340 0.001 0.000 0.208 25 L C 2.540 179.383 176.870 -0.046 0.000 1.077 25 L CA 1.141 55.950 54.840 -0.052 0.000 0.747 25 L CB -0.587 41.381 42.059 -0.152 0.000 0.896 25 L HN 0.213 nan 8.230 nan 0.000 0.432 26 S N -0.327 115.352 115.700 -0.035 0.000 2.400 26 S HA -0.188 4.283 4.470 0.001 0.000 0.232 26 S C 2.031 176.634 174.600 0.004 0.000 1.025 26 S CA 1.610 59.800 58.200 -0.016 0.000 0.993 26 S CB -0.311 62.888 63.200 -0.001 0.000 0.808 26 S HN 0.638 nan 8.310 nan 0.000 0.478 27 S N 0.104 115.809 115.700 0.007 0.000 2.607 27 S HA 0.321 4.791 4.470 0.001 0.000 0.224 27 S C 1.429 176.039 174.600 0.017 0.000 0.969 27 S CA 0.842 59.052 58.200 0.015 0.000 0.927 27 S CB 0.040 63.249 63.200 0.015 0.000 0.772 27 S HN 0.756 nan 8.310 nan 0.000 0.533 28 G N 0.362 109.168 108.800 0.011 0.000 2.201 28 G HA2 -0.230 3.731 3.960 0.001 0.000 0.212 28 G HA3 -0.230 3.731 3.960 0.001 0.000 0.212 28 G C -0.171 174.735 174.900 0.010 0.000 0.994 28 G CA -0.001 45.107 45.100 0.013 0.000 0.644 28 G HN 0.650 nan 8.290 nan 0.000 0.508 29 E N 1.630 121.835 120.200 0.008 0.000 2.373 29 E HA 0.496 4.847 4.350 0.001 0.000 0.267 29 E C 1.101 177.707 176.600 0.011 0.000 1.032 29 E CA 0.332 56.739 56.400 0.010 0.000 0.889 29 E CB 0.482 30.188 29.700 0.011 0.000 0.984 29 E HN 0.523 nan 8.360 nan 0.000 0.425 30 S N 3.638 119.349 115.700 0.019 0.000 2.601 30 S HA 0.024 4.495 4.470 0.001 0.000 0.271 30 S C 1.012 175.630 174.600 0.031 0.000 1.305 30 S CA -0.775 57.442 58.200 0.030 0.000 1.022 30 S CB 1.241 64.463 63.200 0.036 0.000 0.940 30 S HN 0.654 nan 8.310 nan 0.000 0.525 31 L N 2.781 124.032 121.223 0.046 0.000 2.012 31 L HA -0.017 4.324 4.340 0.001 0.000 0.210 31 L C 2.194 179.070 176.870 0.009 0.000 1.073 31 L CA 1.698 56.560 54.840 0.037 0.000 0.748 31 L CB -0.853 41.234 42.059 0.047 0.000 0.891 31 L HN 0.897 nan 8.230 nan 0.000 0.431 32 L N -0.690 120.546 121.223 0.022 0.000 2.083 32 L HA -0.245 4.095 4.340 0.001 0.000 0.209 32 L C 2.620 179.493 176.870 0.005 0.000 1.083 32 L CA 1.636 56.483 54.840 0.012 0.000 0.752 32 L CB -0.635 41.441 42.059 0.029 0.000 0.899 32 L HN 0.347 nan 8.230 nan 0.000 0.433 33 K N 0.139 120.545 120.400 0.011 0.000 2.057 33 K HA -0.125 4.196 4.320 0.001 0.000 0.206 33 K C 2.037 178.640 176.600 0.005 0.000 1.050 33 K CA 1.016 57.307 56.287 0.008 0.000 0.935 33 K CB 0.105 32.612 32.500 0.011 0.000 0.715 33 K HN 0.044 nan 8.250 nan 0.000 0.439 34 V N 0.930 120.848 119.914 0.007 0.000 2.343 34 V HA -0.320 3.801 4.120 0.001 0.000 0.247 34 V C 2.293 178.384 176.094 -0.005 0.000 1.051 34 V CA 1.680 63.984 62.300 0.008 0.000 1.036 34 V CB -0.456 31.380 31.823 0.021 0.000 0.654 34 V HN 0.510 nan 8.190 nan 0.000 0.451 35 C N -0.336 118.952 119.300 -0.020 0.000 2.449 35 C HA -0.075 4.386 4.460 0.001 0.000 0.283 35 C C 2.428 177.400 174.990 -0.030 0.000 1.453 35 C CA 0.583 59.575 59.018 -0.043 0.000 1.779 35 C CB -1.374 26.324 27.740 -0.069 0.000 1.779 35 C HN 0.526 nan 8.230 nan 0.000 0.546 36 K N 0.155 120.546 120.400 -0.015 0.000 2.400 36 K HA 0.075 4.396 4.320 0.001 0.000 0.194 36 K C 0.866 177.462 176.600 -0.007 0.000 1.033 36 K CA 0.137 56.418 56.287 -0.010 0.000 1.021 36 K CB 0.162 32.659 32.500 -0.005 0.000 0.808 36 K HN 0.555 nan 8.250 nan 0.000 0.505 37 R N 1.440 121.937 120.500 -0.005 0.000 2.707 37 R HA 0.091 4.431 4.340 0.001 0.000 0.270 37 R C -2.457 173.842 176.300 -0.002 0.000 1.083 37 R CA -1.671 54.429 56.100 -0.001 0.000 1.182 37 R CB -0.213 30.089 30.300 0.003 0.000 1.084 37 R HN -0.144 nan 8.270 nan 0.000 0.528 38 P HA 0.001 nan 4.420 nan 0.000 0.263 38 P C 0.309 177.611 177.300 0.004 0.000 1.195 38 P CA 0.879 63.980 63.100 0.001 0.000 0.762 38 P CB 0.643 32.344 31.700 0.002 0.000 0.799 39 G N 2.132 110.935 108.800 0.004 0.000 2.184 39 G HA2 -0.240 3.721 3.960 0.001 0.000 0.264 39 G HA3 -0.240 3.721 3.960 0.001 0.000 0.264 39 G C 0.216 175.125 174.900 0.015 0.000 0.975 39 G CA -0.315 44.792 45.100 0.011 0.000 0.642 39 G HN 0.394 nan 8.290 nan 0.000 0.536 40 M N 1.518 121.118 119.600 -0.000 0.000 2.274 40 M HA 0.358 4.838 4.480 0.001 0.000 0.344 40 M C -1.687 174.580 176.300 -0.055 0.000 1.161 40 M CA -2.373 52.917 55.300 -0.016 0.000 1.126 40 M CB 0.380 32.967 32.600 -0.023 0.000 1.522 40 M HN 0.049 nan 8.290 nan 0.000 0.461 41 P HA 0.142 nan 4.420 nan 0.000 0.274 41 P C -1.062 176.111 177.300 -0.212 0.000 1.237 41 P CA -0.386 62.578 63.100 -0.225 0.000 0.793 41 P CB 0.200 31.546 31.700 -0.590 0.000 0.977 42 D N -0.081 120.215 120.400 -0.174 0.000 2.371 42 D HA 0.024 4.665 4.640 0.001 0.000 0.242 42 D C 1.455 177.643 176.300 -0.187 0.000 1.218 42 D CA -0.551 53.370 54.000 -0.130 0.000 0.945 42 D CB 0.606 41.361 40.800 -0.074 0.000 1.137 42 D HN 0.392 nan 8.370 nan 0.000 0.464 43 K N 0.083 120.401 120.400 -0.136 0.000 2.032 43 K HA -0.211 4.110 4.320 0.001 0.000 0.209 43 K C 1.758 178.264 176.600 -0.157 0.000 1.048 43 K CA 1.436 57.605 56.287 -0.197 0.000 0.927 43 K CB -0.520 31.943 32.500 -0.060 0.000 0.712 43 K HN 0.257 nan 8.250 nan 0.000 0.441 44 S N 0.719 116.424 115.700 0.009 0.000 2.374 44 S HA -0.139 4.332 4.470 0.001 0.000 0.227 44 S C 1.957 176.558 174.600 0.001 0.000 1.037 44 S CA 1.941 60.202 58.200 0.101 0.000 1.024 44 S CB -0.560 62.678 63.200 0.065 0.000 0.861 44 S HN 0.521 nan 8.310 nan 0.000 0.456 45 T N 1.875 116.343 114.554 -0.145 0.000 2.746 45 T HA -0.061 4.289 4.350 0.001 0.000 0.267 45 T C 1.926 176.299 174.700 -0.545 0.000 1.039 45 T CA 1.260 63.180 62.100 -0.299 0.000 1.142 45 T CB -0.428 68.207 68.868 -0.387 0.000 0.866 45 T HN 0.200 nan 8.240 nan 0.000 0.444 46 V N 0.901 120.476 119.914 -0.565 0.000 2.332 46 V HA -0.141 3.980 4.120 0.001 0.000 0.248 46 V C 2.164 178.150 176.094 -0.180 0.000 1.055 46 V CA 1.610 63.633 62.300 -0.462 0.000 1.038 46 V CB -0.808 30.758 31.823 -0.427 0.000 0.651 46 V HN 0.373 nan 8.190 nan 0.000 0.450 47 F N 0.355 120.256 119.950 -0.081 0.000 2.171 47 F HA -0.104 4.424 4.527 0.001 0.000 0.300 47 F C 2.539 178.344 175.800 0.009 0.000 1.090 47 F CA 1.744 59.706 58.000 -0.064 0.000 1.293 47 F CB -0.656 38.307 39.000 -0.063 0.000 1.013 47 F HN 0.023 nan 8.300 nan 0.000 0.486 48 R N -0.740 119.883 120.500 0.205 0.000 2.075 48 R HA -0.186 4.154 4.340 0.001 0.000 0.232 48 R C 2.140 178.654 176.300 0.357 0.000 1.126 48 R CA 1.729 57.959 56.100 0.217 0.000 0.963 48 R CB -0.483 29.929 30.300 0.187 0.000 0.858 48 R HN 0.170 nan 8.270 nan 0.000 0.435 49 W N 0.580 122.010 121.300 0.216 0.000 2.335 49 W HA -0.157 4.503 4.660 0.001 0.000 0.311 49 W C 1.906 178.611 176.519 0.310 0.000 1.213 49 W CA 0.380 57.917 57.345 0.320 0.000 1.274 49 W CB -1.071 28.647 29.460 0.429 0.000 1.148 49 W HN 0.160 nan 8.180 nan 0.000 0.498 50 L N 0.626 122.120 121.223 0.451 0.000 2.013 50 L HA -0.207 4.134 4.340 0.001 0.000 0.212 50 L C 2.556 179.467 176.870 0.068 0.000 1.073 50 L CA 2.408 57.295 54.840 0.080 0.000 0.753 50 L CB -1.889 40.065 42.059 -0.175 0.000 0.890 50 L HN 0.012 nan 8.230 nan 0.000 0.432 51 A N -1.186 121.687 122.820 0.089 0.000 1.948 51 A HA -0.237 4.084 4.320 0.001 0.000 0.220 51 A C 2.191 179.759 177.584 -0.026 0.000 1.177 51 A CA 1.949 54.004 52.037 0.030 0.000 0.636 51 A CB -0.352 18.675 19.000 0.046 0.000 0.815 51 A HN 0.452 nan 8.150 nan 0.000 0.449 52 K N -1.004 119.356 120.400 -0.066 0.000 2.387 52 K HA 0.142 4.463 4.320 0.001 0.000 0.203 52 K C -0.759 175.462 176.600 -0.632 0.000 1.030 52 K CA -0.046 56.061 56.287 -0.301 0.000 1.099 52 K CB 0.396 32.694 32.500 -0.336 0.000 0.863 52 K HN 0.505 nan 8.250 nan 0.000 0.529 53 H N 0.434 119.433 119.070 -0.119 0.000 3.036 53 H HA 0.052 4.609 4.556 0.001 0.000 0.295 53 H C 0.122 175.433 175.328 -0.028 0.000 1.124 53 H CA -0.221 55.716 56.048 -0.186 0.000 1.507 53 H CB 1.376 30.778 29.762 -0.600 0.000 1.591 53 H HN 0.175 nan 8.280 nan 0.000 0.510 54 E N 2.490 122.726 120.200 0.059 0.000 2.118 54 E HA -0.192 4.158 4.350 0.001 0.000 0.195 54 E C 1.108 177.782 176.600 0.124 0.000 0.992 54 E CA 1.666 58.108 56.400 0.069 0.000 0.804 54 E CB 0.403 30.127 29.700 0.039 0.000 0.741 54 E HN 0.680 nan 8.360 nan 0.000 0.458 55 D N 0.395 120.892 120.400 0.161 0.000 2.123 55 D HA -0.223 4.417 4.640 0.001 0.000 0.196 55 D C 1.948 178.429 176.300 0.301 0.000 0.992 55 D CA 0.821 54.938 54.000 0.195 0.000 0.833 55 D CB -0.838 40.077 40.800 0.191 0.000 0.954 55 D HN 0.252 nan 8.370 nan 0.000 0.455 56 F N 2.192 122.234 119.950 0.154 0.000 2.146 56 F HA 0.049 4.577 4.527 0.001 0.000 0.298 56 F C 2.434 178.351 175.800 0.194 0.000 1.096 56 F CA 0.735 58.861 58.000 0.210 0.000 1.275 56 F CB -0.344 38.802 39.000 0.244 0.000 1.008 56 F HN -0.208 nan 8.300 nan 0.000 0.480 57 R N 0.263 120.812 120.500 0.083 0.000 2.091 57 R HA -0.178 4.163 4.340 0.001 0.000 0.238 57 R C 1.856 178.192 176.300 0.060 0.000 1.136 57 R CA 1.715 57.787 56.100 -0.048 0.000 0.959 57 R CB -0.691 29.596 30.300 -0.022 0.000 0.856 57 R HN 0.313 nan 8.270 nan 0.000 0.437 58 D N 0.407 120.869 120.400 0.103 0.000 2.117 58 D HA -0.146 4.494 4.640 0.001 0.000 0.198 58 D C 1.789 178.163 176.300 0.125 0.000 0.982 58 D CA 1.171 55.231 54.000 0.100 0.000 0.828 58 D CB -0.076 40.779 40.800 0.092 0.000 0.967 58 D HN 0.016 nan 8.370 nan 0.000 0.464 59 K N -0.091 120.418 120.400 0.180 0.000 2.155 59 K HA -0.137 4.184 4.320 0.001 0.000 0.203 59 K C 2.026 178.737 176.600 0.186 0.000 1.052 59 K CA 0.677 57.079 56.287 0.192 0.000 0.948 59 K CB -0.503 32.155 32.500 0.264 0.000 0.728 59 K HN 0.117 nan 8.250 nan 0.000 0.448 60 Y N 0.089 120.407 120.300 0.029 0.000 2.293 60 Y HA -0.043 4.508 4.550 0.001 0.000 0.291 60 Y C 1.876 177.762 175.900 -0.025 0.000 1.137 60 Y CA 1.404 59.470 58.100 -0.056 0.000 1.202 60 Y CB -0.274 37.985 38.460 -0.334 0.000 0.990 60 Y HN 0.136 nan 8.280 nan 0.000 0.537 61 A N 0.259 123.176 122.820 0.161 0.000 1.930 61 A HA -0.164 4.157 4.320 0.001 0.000 0.217 61 A C 2.174 179.779 177.584 0.035 0.000 1.175 61 A CA 1.754 53.850 52.037 0.098 0.000 0.627 61 A CB -0.431 18.620 19.000 0.084 0.000 0.815 61 A HN 0.476 nan 8.150 nan 0.000 0.443 62 K N -0.221 120.201 120.400 0.037 0.000 2.097 62 K HA -0.011 4.309 4.320 0.001 0.000 0.205 62 K C 2.232 178.827 176.600 -0.009 0.000 1.050 62 K CA 1.033 57.333 56.287 0.021 0.000 0.938 62 K CB -0.296 32.226 32.500 0.037 0.000 0.718 62 K HN 0.422 nan 8.250 nan 0.000 0.442 63 A N 1.065 123.858 122.820 -0.044 0.000 1.969 63 A HA -0.124 4.197 4.320 0.001 0.000 0.218 63 A C 2.158 179.661 177.584 -0.136 0.000 1.169 63 A CA 1.741 53.719 52.037 -0.099 0.000 0.635 63 A CB -0.750 18.150 19.000 -0.167 0.000 0.810 63 A HN 0.213 nan 8.150 nan 0.000 0.445 64 T N -0.569 113.891 114.554 -0.157 0.000 2.777 64 T HA -0.132 4.218 4.350 0.001 0.000 0.266 64 T C 1.864 176.552 174.700 -0.020 0.000 1.040 64 T CA 1.430 63.466 62.100 -0.106 0.000 1.141 64 T CB -0.184 68.652 68.868 -0.054 0.000 0.868 64 T HN 0.722 nan 8.240 nan 0.000 0.444 65 E N 0.952 121.152 120.200 0.000 0.000 2.058 65 E HA -0.154 4.196 4.350 0.001 0.000 0.194 65 E C 2.370 178.998 176.600 0.046 0.000 0.997 65 E CA 1.136 57.555 56.400 0.032 0.000 0.801 65 E CB -0.201 29.510 29.700 0.019 0.000 0.746 65 E HN 0.468 nan 8.360 nan 0.000 0.450 66 A N 1.504 124.337 122.820 0.021 0.000 1.898 66 A HA -0.181 4.140 4.320 0.001 0.000 0.216 66 A C 2.214 179.818 177.584 0.033 0.000 1.181 66 A CA 1.478 53.533 52.037 0.030 0.000 0.620 66 A CB -0.580 18.428 19.000 0.014 0.000 0.819 66 A HN 0.256 nan 8.150 nan 0.000 0.442 67 R N -0.258 120.245 120.500 0.005 0.000 2.091 67 R HA -0.151 4.189 4.340 0.001 0.000 0.238 67 R C 2.265 178.581 176.300 0.027 0.000 1.136 67 R CA 1.604 57.705 56.100 0.002 0.000 0.959 67 R CB -0.425 29.855 30.300 -0.034 0.000 0.856 67 R HN 0.435 nan 8.270 nan 0.000 0.437 68 A N 1.094 123.941 122.820 0.044 0.000 1.902 68 A HA -0.174 4.147 4.320 0.001 0.000 0.217 68 A C 1.667 179.286 177.584 0.059 0.000 1.181 68 A CA 1.833 53.891 52.037 0.035 0.000 0.623 68 A CB -0.495 18.584 19.000 0.132 0.000 0.818 68 A HN 0.403 nan 8.150 nan 0.000 0.443 69 D N -0.122 120.375 120.400 0.161 0.000 2.178 69 D HA -0.067 4.574 4.640 0.001 0.000 0.201 69 D C 2.205 178.615 176.300 0.183 0.000 0.980 69 D CA 1.461 55.589 54.000 0.213 0.000 0.842 69 D CB -0.229 40.670 40.800 0.166 0.000 0.948 69 D HN 0.394 nan 8.370 nan 0.000 0.472 70 S N 0.256 116.023 115.700 0.112 0.000 2.371 70 S HA -0.012 4.459 4.470 0.001 0.000 0.224 70 S C 2.183 176.835 174.600 0.087 0.000 1.029 70 S CA 0.285 58.540 58.200 0.091 0.000 0.978 70 S CB 0.020 63.252 63.200 0.054 0.000 0.833 70 S HN 0.246 nan 8.310 nan 0.000 0.466 71 I N 0.627 121.233 120.570 0.060 0.000 2.361 71 I HA -0.164 4.006 4.170 0.001 0.000 0.251 71 I C 2.068 178.213 176.117 0.047 0.000 1.133 71 I CA 1.000 62.319 61.300 0.031 0.000 1.413 71 I CB -0.284 37.714 38.000 -0.003 0.000 1.073 71 I HN 0.203 nan 8.210 nan 0.000 0.424 72 F N 1.968 121.858 119.950 -0.100 0.000 2.161 72 F HA -0.232 4.296 4.527 0.001 0.000 0.300 72 F C 2.443 178.331 175.800 0.147 0.000 1.089 72 F CA 1.664 59.623 58.000 -0.070 0.000 1.282 72 F CB -0.090 38.857 39.000 -0.088 0.000 1.010 72 F HN 0.035 nan 8.300 nan 0.000 0.485 73 E N 0.038 120.343 120.200 0.176 0.000 2.112 73 E HA -0.191 4.160 4.350 0.001 0.000 0.190 73 E C 2.132 178.818 176.600 0.142 0.000 0.979 73 E CA 0.981 57.469 56.400 0.146 0.000 0.814 73 E CB -0.558 29.209 29.700 0.112 0.000 0.762 73 E HN 0.624 nan 8.360 nan 0.000 0.460 74 E N 1.353 121.598 120.200 0.075 0.000 2.153 74 E HA -0.162 4.189 4.350 0.001 0.000 0.194 74 E C 2.289 178.896 176.600 0.012 0.000 0.988 74 E CA 1.094 57.520 56.400 0.043 0.000 0.811 74 E CB -0.215 29.499 29.700 0.023 0.000 0.746 74 E HN 0.373 nan 8.360 nan 0.000 0.466 75 I N -1.898 118.635 120.570 -0.061 0.000 2.454 75 I HA -0.194 3.976 4.170 0.001 0.000 0.254 75 I C 1.677 177.677 176.117 -0.195 0.000 1.156 75 I CA 1.002 62.203 61.300 -0.163 0.000 1.433 75 I CB -0.579 37.251 38.000 -0.283 0.000 1.082 75 I HN -0.045 nan 8.210 nan 0.000 0.432 76 F N 1.871 121.730 119.950 -0.151 0.000 2.146 76 F HA -0.137 4.390 4.527 0.001 0.000 0.298 76 F C 2.734 178.488 175.800 -0.076 0.000 1.096 76 F CA 2.069 59.996 58.000 -0.121 0.000 1.275 76 F CB -0.461 38.459 39.000 -0.134 0.000 1.008 76 F HN 0.150 nan 8.300 nan 0.000 0.480 77 E N 0.843 121.123 120.200 0.135 0.000 2.051 77 E HA -0.198 4.153 4.350 0.001 0.000 0.192 77 E C 2.237 178.852 176.600 0.025 0.000 0.991 77 E CA 1.447 57.886 56.400 0.064 0.000 0.799 77 E CB -0.246 29.482 29.700 0.047 0.000 0.748 77 E HN 0.400 nan 8.360 nan 0.000 0.449 78 I N 0.935 121.507 120.570 0.003 0.000 2.208 78 I HA -0.284 3.887 4.170 0.001 0.000 0.245 78 I C 2.542 178.647 176.117 -0.021 0.000 1.097 78 I CA 1.087 62.379 61.300 -0.014 0.000 1.363 78 I CB -0.352 37.632 38.000 -0.028 0.000 1.051 78 I HN 0.209 nan 8.210 nan 0.000 0.413 79 A N 0.537 123.336 122.820 -0.035 0.000 1.854 79 A HA -0.192 4.129 4.320 0.001 0.000 0.214 79 A C 1.956 179.534 177.584 -0.010 0.000 1.192 79 A CA 1.824 53.839 52.037 -0.038 0.000 0.611 79 A CB -0.550 18.404 19.000 -0.076 0.000 0.832 79 A HN 0.305 nan 8.150 nan 0.000 0.442 80 D N 0.343 120.750 120.400 0.012 0.000 2.178 80 D HA -0.080 4.560 4.640 0.001 0.000 0.202 80 D C 0.753 177.061 176.300 0.014 0.000 0.974 80 D CA 0.945 54.959 54.000 0.024 0.000 0.841 80 D CB -0.245 40.584 40.800 0.049 0.000 0.953 80 D HN 0.378 nan 8.370 nan 0.000 0.478 81 N N 0.256 118.962 118.700 0.010 0.000 2.235 81 N HA 0.162 4.903 4.740 0.001 0.000 0.209 81 N C -0.061 175.450 175.510 0.001 0.000 1.122 81 N CA -0.077 52.977 53.050 0.006 0.000 0.845 81 N CB 0.488 38.980 38.487 0.008 0.000 1.004 81 N HN -0.009 nan 8.380 nan 0.000 0.499 82 A N 1.026 123.844 122.820 -0.003 0.000 2.546 82 A HA 0.133 4.454 4.320 0.001 0.000 0.243 82 A C 0.603 178.185 177.584 -0.004 0.000 1.063 82 A CA -0.118 51.915 52.037 -0.006 0.000 0.757 82 A CB -0.245 18.749 19.000 -0.010 0.000 0.991 82 A HN 0.254 nan 8.150 nan 0.000 0.503 83 I N 4.677 125.244 120.570 -0.005 0.000 2.598 83 I HA 0.088 4.258 4.170 0.001 0.000 0.284 83 I C -1.346 174.768 176.117 -0.005 0.000 1.140 83 I CA -1.115 60.183 61.300 -0.004 0.000 1.420 83 I CB 0.859 38.856 38.000 -0.004 0.000 1.387 83 I HN 0.510 nan 8.210 nan 0.000 0.553 84 P HA 0.057 nan 4.420 nan 0.000 0.231 84 P C -0.994 176.304 177.300 -0.004 0.000 1.756 84 P CA 0.102 63.200 63.100 -0.004 0.000 0.990 84 P CB -0.278 31.421 31.700 -0.003 0.000 1.973 85 D N 0.184 120.581 120.400 -0.005 0.000 2.646 85 D HA 0.473 5.114 4.640 0.001 0.000 0.245 85 D C 1.282 177.578 176.300 -0.007 0.000 1.099 85 D CA -0.818 53.179 54.000 -0.006 0.000 0.849 85 D CB 1.786 42.583 40.800 -0.005 0.000 1.448 85 D HN -0.064 nan 8.370 nan 0.000 0.489 86 A N 3.495 126.311 122.820 -0.007 0.000 1.881 86 A HA -0.143 4.178 4.320 0.001 0.000 0.219 86 A C 2.143 179.722 177.584 -0.009 0.000 1.215 86 A CA 2.614 54.646 52.037 -0.008 0.000 0.648 86 A CB -1.372 17.623 19.000 -0.007 0.000 0.832 86 A HN 0.770 nan 8.150 nan 0.000 0.455 87 A N -1.255 121.559 122.820 -0.009 0.000 1.930 87 A HA -0.115 4.205 4.320 0.001 0.000 0.217 87 A C 1.952 179.530 177.584 -0.011 0.000 1.175 87 A CA 1.648 53.679 52.037 -0.010 0.000 0.627 87 A CB -0.405 18.590 19.000 -0.009 0.000 0.815 87 A HN 0.520 nan 8.150 nan 0.000 0.443 88 E N -0.139 120.055 120.200 -0.010 0.000 2.106 88 E HA -0.094 4.256 4.350 0.001 0.000 0.192 88 E C 2.171 178.764 176.600 -0.012 0.000 0.984 88 E CA 1.231 57.625 56.400 -0.010 0.000 0.806 88 E CB -0.417 29.279 29.700 -0.008 0.000 0.750 88 E HN 0.407 nan 8.360 nan 0.000 0.458 89 V N 1.480 121.387 119.914 -0.012 0.000 2.453 89 V HA -0.191 3.930 4.120 0.001 0.000 0.247 89 V C 2.429 178.513 176.094 -0.016 0.000 1.048 89 V CA 1.586 63.877 62.300 -0.014 0.000 1.049 89 V CB -0.740 31.075 31.823 -0.012 0.000 0.672 89 V HN 0.218 nan 8.190 nan 0.000 0.457 90 A N 0.063 122.874 122.820 -0.015 0.000 1.902 90 A HA -0.276 4.045 4.320 0.001 0.000 0.217 90 A C 2.334 179.906 177.584 -0.020 0.000 1.181 90 A CA 2.255 54.281 52.037 -0.018 0.000 0.623 90 A CB -0.463 18.528 19.000 -0.016 0.000 0.818 90 A HN 0.544 nan 8.150 nan 0.000 0.443 91 K N -0.313 120.076 120.400 -0.018 0.000 2.057 91 K HA -0.036 4.285 4.320 0.001 0.000 0.206 91 K C 2.132 178.720 176.600 -0.020 0.000 1.050 91 K CA 1.192 57.468 56.287 -0.018 0.000 0.935 91 K CB -0.348 32.143 32.500 -0.015 0.000 0.715 91 K HN 0.332 nan 8.250 nan 0.000 0.439 92 A N 1.733 124.542 122.820 -0.020 0.000 1.902 92 A HA -0.197 4.124 4.320 0.001 0.000 0.217 92 A C 2.186 179.752 177.584 -0.029 0.000 1.181 92 A CA 1.644 53.668 52.037 -0.023 0.000 0.623 92 A CB -0.640 18.347 19.000 -0.022 0.000 0.818 92 A HN 0.426 nan 8.150 nan 0.000 0.443 93 R N -0.791 119.691 120.500 -0.028 0.000 2.081 93 R HA -0.151 4.190 4.340 0.001 0.000 0.235 93 R C 2.066 178.348 176.300 -0.030 0.000 1.131 93 R CA 1.782 57.863 56.100 -0.031 0.000 0.960 93 R CB -0.425 29.858 30.300 -0.027 0.000 0.856 93 R HN 0.446 nan 8.270 nan 0.000 0.436 94 L N 1.263 122.469 121.223 -0.028 0.000 2.046 94 L HA -0.127 4.214 4.340 0.001 0.000 0.208 94 L C 2.184 179.037 176.870 -0.027 0.000 1.077 94 L CA 1.729 56.550 54.840 -0.031 0.000 0.747 94 L CB -0.364 41.675 42.059 -0.033 0.000 0.896 94 L HN 0.092 nan 8.230 nan 0.000 0.432 95 R N -1.278 119.208 120.500 -0.024 0.000 2.096 95 R HA -0.107 4.234 4.340 0.001 0.000 0.235 95 R C 2.130 178.418 176.300 -0.020 0.000 1.127 95 R CA 1.490 57.579 56.100 -0.019 0.000 0.968 95 R CB -0.515 29.774 30.300 -0.018 0.000 0.861 95 R HN 0.317 nan 8.270 nan 0.000 0.440 96 V N 1.291 121.186 119.914 -0.033 0.000 2.323 96 V HA -0.199 3.921 4.120 0.001 0.000 0.244 96 V C 1.519 177.599 176.094 -0.024 0.000 1.041 96 V CA 1.815 64.087 62.300 -0.048 0.000 1.025 96 V CB -0.362 31.415 31.823 -0.077 0.000 0.656 96 V HN 0.235 nan 8.190 nan 0.000 0.451 97 D N -0.019 120.373 120.400 -0.014 0.000 2.144 97 D HA -0.138 4.503 4.640 0.001 0.000 0.199 97 D C 2.262 178.595 176.300 0.054 0.000 0.984 97 D CA 1.790 55.800 54.000 0.016 0.000 0.834 97 D CB -0.368 40.431 40.800 -0.002 0.000 0.955 97 D HN 0.385 nan 8.370 nan 0.000 0.465 98 T N 0.689 115.259 114.554 0.026 0.000 2.746 98 T HA -0.100 4.251 4.350 0.001 0.000 0.267 98 T C 2.030 176.811 174.700 0.134 0.000 1.039 98 T CA 0.909 63.039 62.100 0.050 0.000 1.142 98 T CB 0.017 68.887 68.868 0.002 0.000 0.866 98 T HN 0.140 nan 8.240 nan 0.000 0.444 99 R N 0.879 121.423 120.500 0.075 0.000 2.075 99 R HA 0.021 4.361 4.340 0.001 0.000 0.232 99 R C 2.593 178.932 176.300 0.066 0.000 1.126 99 R CA 1.133 57.269 56.100 0.060 0.000 0.963 99 R CB -0.104 30.199 30.300 0.005 0.000 0.858 99 R HN 0.352 nan 8.270 nan 0.000 0.435 100 K N -0.483 119.957 120.400 0.066 0.000 2.026 100 K HA -0.219 4.102 4.320 0.001 0.000 0.208 100 K C 1.804 178.480 176.600 0.127 0.000 1.048 100 K CA 1.653 57.980 56.287 0.066 0.000 0.929 100 K CB -0.251 32.285 32.500 0.059 0.000 0.713 100 K HN 0.246 nan 8.250 nan 0.000 0.439 101 W N 1.356 122.652 121.300 -0.007 0.000 2.355 101 W HA -0.234 4.427 4.660 0.001 0.000 0.309 101 W C 2.206 178.733 176.519 0.012 0.000 1.206 101 W CA 2.228 59.577 57.345 0.006 0.000 1.284 101 W CB -0.258 29.204 29.460 0.002 0.000 1.145 101 W HN 0.094 nan 8.180 nan 0.000 0.502 102 A N -0.225 122.798 122.820 0.337 0.000 1.933 102 A HA -0.173 4.147 4.320 0.001 0.000 0.218 102 A C 1.836 179.413 177.584 -0.013 0.000 1.175 102 A CA 1.710 53.848 52.037 0.168 0.000 0.628 102 A CB -1.022 18.120 19.000 0.237 0.000 0.814 102 A HN 0.307 nan 8.150 nan 0.000 0.444 103 L N -0.293 120.918 121.223 -0.019 0.000 2.042 103 L HA -0.167 4.173 4.340 0.001 0.000 0.210 103 L C 2.960 179.841 176.870 0.018 0.000 1.076 103 L CA 1.917 56.713 54.840 -0.073 0.000 0.749 103 L CB -1.103 40.802 42.059 -0.256 0.000 0.893 103 L HN 0.409 nan 8.230 nan 0.000 0.432 104 A N -1.015 121.783 122.820 -0.037 0.000 1.972 104 A HA -0.204 4.117 4.320 0.001 0.000 0.219 104 A C 2.446 179.961 177.584 -0.116 0.000 1.169 104 A CA 1.570 53.580 52.037 -0.045 0.000 0.635 104 A CB -0.388 18.537 19.000 -0.125 0.000 0.810 104 A HN 0.324 nan 8.150 nan 0.000 0.446 105 R N -1.186 119.184 120.500 -0.215 0.000 2.161 105 R HA 0.218 4.558 4.340 0.001 0.000 0.213 105 R C 2.099 178.355 176.300 -0.073 0.000 1.055 105 R CA 1.123 57.101 56.100 -0.202 0.000 0.996 105 R CB -0.300 29.799 30.300 -0.333 0.000 0.901 105 R HN 0.564 nan 8.270 nan 0.000 0.456 106 M N -0.476 119.112 119.600 -0.020 0.000 2.200 106 M HA -0.031 4.449 4.480 0.001 0.000 0.265 106 M C 0.342 176.673 176.300 0.052 0.000 1.066 106 M CA 0.993 56.312 55.300 0.031 0.000 1.127 106 M CB 0.235 32.865 32.600 0.049 0.000 1.379 106 M HN -0.042 nan 8.290 nan 0.000 0.420 107 N N -0.528 118.225 118.700 0.089 0.000 2.710 107 N HA 0.199 4.940 4.740 0.001 0.000 0.244 107 N C -2.491 173.021 175.510 0.004 0.000 1.321 107 N CA -1.370 51.709 53.050 0.049 0.000 0.758 107 N CB 0.968 39.497 38.487 0.069 0.000 1.284 107 N HN -0.206 nan 8.380 nan 0.000 0.530 108 P HA -0.124 nan 4.420 nan 0.000 0.215 108 P C 1.407 178.662 177.300 -0.075 0.000 1.153 108 P CA 1.056 64.126 63.100 -0.050 0.000 0.853 108 P CB 0.486 32.152 31.700 -0.057 0.000 0.788 109 R N 0.176 120.620 120.500 -0.094 0.000 2.091 109 R HA -0.165 4.176 4.340 0.001 0.000 0.238 109 R C 2.257 178.449 176.300 -0.181 0.000 1.136 109 R CA 1.859 57.889 56.100 -0.115 0.000 0.959 109 R CB -0.298 29.937 30.300 -0.107 0.000 0.856 109 R HN 0.050 nan 8.270 nan 0.000 0.437 110 K N -1.289 118.932 120.400 -0.298 0.000 2.098 110 K HA -0.074 4.246 4.320 0.001 0.000 0.203 110 K C 0.812 177.066 176.600 -0.576 0.000 1.051 110 K CA 0.972 56.932 56.287 -0.544 0.000 0.957 110 K CB 0.210 32.165 32.500 -0.909 0.000 0.738 110 K HN 0.182 nan 8.250 nan 0.000 0.447 111 Y N 0.022 120.256 120.300 -0.110 0.000 2.467 111 Y HA 0.329 4.880 4.550 0.001 0.000 0.250 111 Y C 0.956 176.820 175.900 -0.061 0.000 1.155 111 Y CA -0.440 57.606 58.100 -0.090 0.000 1.249 111 Y CB 0.255 38.669 38.460 -0.077 0.000 1.146 111 Y HN 0.017 nan 8.280 nan 0.000 0.524 112 G N -0.114 108.702 108.800 0.027 0.000 2.684 112 G HA2 0.073 4.034 3.960 0.001 0.000 0.255 112 G HA3 0.073 4.034 3.960 0.001 0.000 0.255 112 G C -0.427 174.482 174.900 0.014 0.000 1.219 112 G CA -0.443 44.657 45.100 0.000 0.000 0.901 112 G HN -0.002 nan 8.290 nan 0.000 0.548 113 D N -0.084 120.320 120.400 0.006 0.000 2.400 113 D HA 0.254 4.895 4.640 0.001 0.000 0.238 113 D C 0.259 176.564 176.300 0.008 0.000 1.157 113 D CA 0.508 54.518 54.000 0.017 0.000 0.889 113 D CB 0.745 41.553 40.800 0.012 0.000 1.199 113 D HN 0.020 nan 8.370 nan 0.000 0.436 114 K N 0.944 121.353 120.400 0.015 0.000 2.463 114 K HA 0.548 4.868 4.320 0.001 0.000 0.255 114 K C -1.023 175.583 176.600 0.010 0.000 0.942 114 K CA -0.803 55.489 56.287 0.008 0.000 0.814 114 K CB 2.024 34.531 32.500 0.012 0.000 1.122 114 K HN 0.100 nan 8.250 nan 0.000 0.425 115 V N 1.481 121.397 119.914 0.004 0.000 2.841 115 V HA 0.442 4.562 4.120 0.001 0.000 0.310 115 V C -0.444 175.651 176.094 0.002 0.000 1.090 115 V CA -0.804 61.499 62.300 0.005 0.000 0.930 115 V CB 2.415 34.240 31.823 0.004 0.000 1.014 115 V HN 0.712 nan 8.190 nan 0.000 0.425 116 T N 3.911 118.467 114.554 0.004 0.000 2.770 116 T HA 0.421 4.772 4.350 0.001 0.000 0.283 116 T C -0.353 174.348 174.700 0.002 0.000 0.988 116 T CA -0.504 61.597 62.100 0.002 0.000 0.957 116 T CB 0.382 69.252 68.868 0.003 0.000 0.930 116 T HN 0.602 nan 8.240 nan 0.000 0.443 117 N N 3.249 121.950 118.700 0.000 0.000 2.444 117 N HA 0.140 4.880 4.740 0.001 0.000 0.262 117 N C -0.449 175.061 175.510 -0.000 0.000 0.974 117 N CA -0.407 52.643 53.050 0.000 0.000 0.933 117 N CB 2.063 40.550 38.487 -0.001 0.000 1.137 117 N HN 0.672 nan 8.380 nan 0.000 0.498 118 E N 4.226 124.426 120.200 0.001 0.000 2.105 118 E HA 0.176 4.527 4.350 0.001 0.000 0.285 118 E C -0.757 175.843 176.600 0.000 0.000 1.055 118 E CA -0.396 56.005 56.400 0.001 0.000 0.843 118 E CB 0.523 30.224 29.700 0.001 0.000 1.067 118 E HN 0.431 nan 8.360 nan 0.000 0.398 119 L N 5.960 127.183 121.223 -0.001 0.000 2.264 119 L HA 0.432 4.772 4.340 0.001 0.000 0.289 119 L C 0.020 176.890 176.870 -0.001 0.000 1.044 119 L CA -0.837 54.002 54.840 -0.001 0.000 0.807 119 L CB 1.018 43.076 42.059 -0.002 0.000 1.192 119 L HN 0.409 nan 8.230 nan 0.000 0.425 120 V N 0.087 120.000 119.914 -0.000 0.000 3.141 120 V HA 0.984 5.104 4.120 0.001 0.000 0.312 120 V C 0.080 176.173 176.094 -0.000 0.000 1.157 120 V CA -0.424 61.876 62.300 -0.000 0.000 1.041 120 V CB 1.630 33.453 31.823 0.000 0.000 1.071 120 V HN 0.677 nan 8.190 nan 0.000 0.441 121 G N 0.134 108.934 108.800 -0.000 0.000 2.795 121 G HA2 0.516 4.477 3.960 0.001 0.000 0.267 121 G HA3 0.516 4.477 3.960 0.001 0.000 0.267 121 G C -0.537 174.363 174.900 0.000 0.000 1.362 121 G CA -1.007 44.093 45.100 -0.000 0.000 1.048 121 G HN 1.029 nan 8.290 nan 0.000 0.547 122 K N 0.716 121.116 120.400 0.000 0.000 2.504 122 K HA 0.034 4.355 4.320 0.001 0.000 0.278 122 K C 0.055 176.655 176.600 0.001 0.000 1.025 122 K CA 0.949 57.236 56.287 0.000 0.000 1.093 122 K CB -0.144 32.356 32.500 0.000 0.000 0.873 122 K HN 0.481 nan 8.250 nan 0.000 0.483 123 D N 3.180 123.580 120.400 0.001 0.000 2.983 123 D HA -0.219 4.422 4.640 0.001 0.000 0.225 123 D C 0.693 176.993 176.300 0.001 0.000 1.174 123 D CA 1.690 55.691 54.000 0.001 0.000 0.831 123 D CB -1.449 39.351 40.800 0.001 0.000 1.104 123 D HN 0.951 nan 8.370 nan 0.000 0.421 124 G N -1.593 107.207 108.800 0.001 0.000 2.176 124 G HA2 -0.180 3.781 3.960 0.001 0.000 0.253 124 G HA3 -0.180 3.781 3.960 0.001 0.000 0.253 124 G C 0.759 175.660 174.900 0.001 0.000 0.979 124 G CA 0.719 45.819 45.100 0.001 0.000 0.641 124 G HN 0.888 nan 8.290 nan 0.000 0.530 125 G N 0.115 108.916 108.800 0.001 0.000 2.531 125 G HA2 0.755 4.716 3.960 0.001 0.000 0.253 125 G HA3 0.755 4.716 3.960 0.001 0.000 0.253 125 G C 0.761 175.662 174.900 0.001 0.000 1.439 125 G CA 0.376 45.477 45.100 0.001 0.000 1.056 125 G HN 1.518 nan 8.290 nan 0.000 0.555 126 A N -1.096 121.724 122.820 0.001 0.000 2.366 126 A HA 0.504 4.824 4.320 0.001 0.000 0.249 126 A C 0.296 177.880 177.584 0.000 0.000 1.084 126 A CA -0.375 51.663 52.037 0.001 0.000 0.794 126 A CB -0.012 18.988 19.000 0.001 0.000 1.034 126 A HN 0.490 nan 8.150 nan 0.000 0.491 127 I N 1.331 121.901 120.570 0.000 0.000 2.517 127 I HA 0.012 4.183 4.170 0.001 0.000 0.285 127 I C 0.394 176.511 176.117 0.000 0.000 1.106 127 I CA 0.537 61.837 61.300 -0.000 0.000 1.402 127 I CB 0.416 38.415 38.000 -0.001 0.000 1.399 127 I HN 0.621 nan 8.210 nan 0.000 0.535 128 Q N 7.174 126.974 119.800 0.000 0.000 2.296 128 Q HA 0.571 4.911 4.340 0.001 0.000 0.257 128 Q C -0.812 175.188 176.000 0.001 0.000 0.942 128 Q CA -0.173 55.630 55.803 0.001 0.000 0.939 128 Q CB 1.844 30.583 28.738 0.001 0.000 1.198 128 Q HN 0.564 nan 8.270 nan 0.000 0.429 129 I N 2.003 122.574 120.570 0.002 0.000 2.498 129 I HA 0.300 4.470 4.170 0.001 0.000 0.290 129 I C -0.355 175.765 176.117 0.005 0.000 1.032 129 I CA -0.547 60.754 61.300 0.003 0.000 1.073 129 I CB 2.046 40.047 38.000 0.003 0.000 1.251 129 I HN 0.497 nan 8.210 nan 0.000 0.426 130 E N 4.387 124.591 120.200 0.007 0.000 2.165 130 E HA 0.359 4.710 4.350 0.001 0.000 0.266 130 E C -0.839 175.770 176.600 0.014 0.000 0.889 130 E CA -0.571 55.835 56.400 0.009 0.000 0.756 130 E CB 2.180 31.885 29.700 0.009 0.000 1.131 130 E HN 0.626 nan 8.360 nan 0.000 0.411 131 T N -0.364 114.200 114.554 0.016 0.000 2.902 131 T HA 0.675 5.026 4.350 0.001 0.000 0.283 131 T C 0.081 174.797 174.700 0.027 0.000 1.009 131 T CA -0.656 61.459 62.100 0.024 0.000 1.051 131 T CB 1.580 70.462 68.868 0.024 0.000 0.999 131 T HN 0.171 nan 8.240 nan 0.000 0.474 132 S N 1.654 117.377 115.700 0.038 0.000 2.588 132 S HA 0.694 5.165 4.470 0.001 0.000 0.275 132 S C -2.622 172.007 174.600 0.049 0.000 1.130 132 S CA -1.060 57.162 58.200 0.037 0.000 0.855 132 S CB 1.018 64.241 63.200 0.037 0.000 1.116 132 S HN 0.784 nan 8.310 nan 0.000 0.472 133 P HA 0.278 nan 4.420 nan 0.000 0.272 133 P C -0.258 177.067 177.300 0.041 0.000 1.223 133 P CA -0.504 62.610 63.100 0.024 0.000 0.784 133 P CB 0.221 31.924 31.700 0.005 0.000 0.923 134 M N 0.126 119.735 119.600 0.015 0.000 2.251 134 M HA 0.110 4.591 4.480 0.001 0.000 0.343 134 M C 0.489 176.794 176.300 0.009 0.000 1.245 134 M CA 0.548 55.861 55.300 0.021 0.000 1.061 134 M CB 0.235 32.647 32.600 -0.314 0.000 1.723 134 M HN 0.358 nan 8.290 nan 0.000 0.449 135 S N 0.745 116.492 115.700 0.080 0.000 2.524 135 S HA 0.165 4.635 4.470 0.001 0.000 0.215 135 S C 0.630 175.258 174.600 0.046 0.000 0.986 135 S CA 0.181 58.411 58.200 0.051 0.000 0.911 135 S CB -0.202 63.036 63.200 0.064 0.000 0.805 135 S HN 0.942 nan 8.310 nan 0.000 0.501 136 T N -0.951 113.646 114.554 0.072 0.000 2.896 136 T HA 0.624 4.975 4.350 0.001 0.000 0.297 136 T C -0.646 174.039 174.700 -0.025 0.000 1.108 136 T CA -0.948 61.191 62.100 0.065 0.000 1.004 136 T CB 1.040 69.996 68.868 0.147 0.000 1.159 136 T HN 0.107 nan 8.240 nan 0.000 0.499 137 L N 3.403 124.611 121.223 -0.024 0.000 2.382 137 L HA 0.280 4.621 4.340 0.001 0.000 0.259 137 L C 0.428 177.303 176.870 0.008 0.000 1.291 137 L CA -0.529 54.262 54.840 -0.082 0.000 1.176 137 L CB -0.722 41.313 42.059 -0.041 0.000 1.373 137 L HN 0.743 nan 8.230 nan 0.000 0.426 138 F N -1.108 118.841 119.950 -0.001 0.000 2.695 138 F HA 0.458 4.985 4.527 -0.000 0.000 0.303 138 F C 1.180 176.980 175.800 -0.001 0.000 1.091 138 F CA -1.054 56.946 58.000 -0.001 0.000 1.300 138 F CB -0.818 38.182 39.000 -0.000 0.000 1.071 138 F HN 0.136 nan 8.300 nan 0.000 0.578 139 G N 0.000 108.800 108.800 0.000 0.000 5.446 139 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 139 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 139 G CA 0.000 45.121 45.100 0.036 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925