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 2f4e_1_A DATA FIRST_RESID 34 DATA SEQUENCE GNVPPKVDSE AEVLDEKVSK QIIKEGHGSK PSKYSTCFLH YRAWTKNSQH DATA SEQUENCE KFEDTWHEQQ PIELVLGKEK KELAGLAIGV ASMKSGERAL VHVGWELAYG DATA SEQUENCE KEGNFSFPNV PPMADLLYEV EVIGFDETKE G 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 34 G C 0.000 174.923 174.900 0.039 0.000 0.946 34 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 35 N N -1.830 116.947 118.700 0.128 0.000 2.004 35 N HA 0.042 4.775 4.740 -0.010 0.000 0.282 35 N C -0.782 174.969 175.510 0.403 0.000 1.294 35 N CA 0.348 53.538 53.050 0.234 0.000 0.738 35 N CB 0.862 39.413 38.487 0.106 0.000 1.528 35 N HN 0.199 nan 8.380 nan 0.000 0.642 36 V N 3.870 123.896 119.914 0.187 0.000 2.408 36 V HA 0.396 4.510 4.120 -0.010 0.000 0.267 36 V C -2.062 173.925 176.094 -0.179 0.000 1.047 36 V CA -1.175 61.123 62.300 -0.003 0.000 0.937 36 V CB 0.987 32.787 31.823 -0.038 0.000 0.999 36 V HN 0.100 nan 8.190 nan 0.000 0.472 37 P HA 0.167 nan 4.420 nan 0.000 0.269 37 P C -2.276 174.786 177.300 -0.397 0.000 1.252 37 P CA -1.114 61.373 63.100 -1.022 0.000 0.780 37 P CB 0.024 30.749 31.700 -1.625 0.000 0.829 38 P HA -0.022 nan 4.420 nan 0.000 0.261 38 P C 0.193 177.444 177.300 -0.082 0.000 1.165 38 P CA 0.554 63.598 63.100 -0.093 0.000 0.759 38 P CB 0.168 31.849 31.700 -0.030 0.000 0.772 39 K N 2.309 122.671 120.400 -0.063 0.000 2.249 39 K HA 0.471 4.784 4.320 -0.010 0.000 0.280 39 K C -0.292 176.301 176.600 -0.012 0.000 1.033 39 K CA -0.535 55.728 56.287 -0.041 0.000 0.946 39 K CB 0.619 33.095 32.500 -0.039 0.000 1.005 39 K HN 0.422 nan 8.250 nan 0.000 0.469 40 V N 3.752 123.670 119.914 0.008 0.000 2.559 40 V HA 0.123 4.236 4.120 -0.010 0.000 0.289 40 V C -0.260 175.851 176.094 0.028 0.000 1.036 40 V CA -0.813 61.501 62.300 0.025 0.000 0.887 40 V CB 1.441 33.291 31.823 0.046 0.000 1.022 40 V HN 0.993 nan 8.190 nan 0.000 0.442 41 D N 1.550 121.960 120.400 0.016 0.000 2.097 41 D HA -0.062 4.572 4.640 -0.010 0.000 0.197 41 D C 1.166 177.475 176.300 0.015 0.000 0.984 41 D CA 0.947 54.953 54.000 0.011 0.000 0.826 41 D CB -0.000 40.803 40.800 0.005 0.000 0.973 41 D HN 0.586 nan 8.370 nan 0.000 0.460 42 S N 1.683 117.395 115.700 0.020 0.000 2.711 42 S HA -0.113 4.350 4.470 -0.010 0.000 0.320 42 S C 0.412 175.026 174.600 0.023 0.000 1.240 42 S CA 0.233 58.447 58.200 0.022 0.000 1.034 42 S CB 0.312 63.530 63.200 0.030 0.000 0.741 42 S HN 0.131 nan 8.310 nan 0.000 0.496 43 E N 1.282 121.491 120.200 0.015 0.000 2.373 43 E HA 0.356 4.700 4.350 -0.010 0.000 0.267 43 E C 0.526 177.139 176.600 0.021 0.000 1.032 43 E CA -0.353 56.052 56.400 0.009 0.000 0.889 43 E CB 0.603 30.303 29.700 0.001 0.000 0.984 43 E HN 0.735 nan 8.360 nan 0.000 0.425 44 A N 3.050 125.881 122.820 0.019 0.000 2.386 44 A HA 0.034 4.347 4.320 -0.010 0.000 0.246 44 A C 0.226 177.831 177.584 0.036 0.000 1.089 44 A CA -0.125 51.938 52.037 0.044 0.000 0.790 44 A CB 0.391 19.422 19.000 0.052 0.000 1.042 44 A HN 0.735 nan 8.150 nan 0.000 0.497 45 E N 0.796 121.025 120.200 0.049 0.000 2.191 45 E HA 0.485 4.829 4.350 -0.010 0.000 0.278 45 E C -1.359 175.263 176.600 0.037 0.000 0.972 45 E CA -0.628 55.794 56.400 0.035 0.000 0.804 45 E CB 1.256 30.978 29.700 0.036 0.000 1.110 45 E HN 0.355 nan 8.360 nan 0.000 0.394 46 V N 6.752 126.679 119.914 0.022 0.000 2.432 46 V HA 0.084 4.198 4.120 -0.010 0.000 0.271 46 V C 0.950 177.052 176.094 0.013 0.000 1.046 46 V CA -0.018 62.293 62.300 0.018 0.000 0.945 46 V CB 0.966 32.793 31.823 0.007 0.000 0.992 46 V HN 0.778 nan 8.190 nan 0.000 0.471 47 L N 2.925 124.157 121.223 0.016 0.000 2.609 47 L HA 0.472 4.806 4.340 -0.010 0.000 0.230 47 L C 0.435 177.302 176.870 -0.006 0.000 1.087 47 L CA 0.362 55.204 54.840 0.004 0.000 0.874 47 L CB 0.320 42.383 42.059 0.008 0.000 1.114 47 L HN 0.706 nan 8.230 nan 0.000 0.488 48 D N -1.953 118.445 120.400 -0.004 0.000 2.725 48 D HA 0.050 4.684 4.640 -0.010 0.000 0.292 48 D C 0.325 176.615 176.300 -0.017 0.000 1.288 48 D CA -0.403 53.588 54.000 -0.015 0.000 0.784 48 D CB 1.122 41.911 40.800 -0.019 0.000 1.308 48 D HN -0.166 nan 8.370 nan 0.000 0.429 49 E N -0.072 120.111 120.200 -0.029 0.000 2.077 49 E HA -0.054 4.290 4.350 -0.010 0.000 0.193 49 E C 0.524 177.099 176.600 -0.042 0.000 0.989 49 E CA 1.526 57.905 56.400 -0.036 0.000 0.800 49 E CB 0.247 29.919 29.700 -0.047 0.000 0.746 49 E HN 0.153 nan 8.360 nan 0.000 0.452 50 K N -0.258 120.111 120.400 -0.051 0.000 2.576 50 K HA 0.272 4.586 4.320 -0.010 0.000 0.209 50 K C -1.008 175.589 176.600 -0.005 0.000 1.049 50 K CA -0.167 56.086 56.287 -0.057 0.000 1.140 50 K CB 1.102 33.528 32.500 -0.124 0.000 0.871 50 K HN -0.073 nan 8.250 nan 0.000 0.479 51 V N 0.664 120.588 119.914 0.016 0.000 2.733 51 V HA 0.440 4.554 4.120 -0.010 0.000 0.306 51 V C -0.548 175.586 176.094 0.067 0.000 1.084 51 V CA -0.930 61.402 62.300 0.054 0.000 0.905 51 V CB 2.111 33.953 31.823 0.033 0.000 1.010 51 V HN 0.306 nan 8.190 nan 0.000 0.424 52 S N 3.346 119.118 115.700 0.121 0.000 2.618 52 S HA 0.895 5.359 4.470 -0.010 0.000 0.277 52 S C -1.159 173.556 174.600 0.192 0.000 1.138 52 S CA -0.903 57.373 58.200 0.127 0.000 0.844 52 S CB 2.808 66.069 63.200 0.101 0.000 1.127 52 S HN 0.800 nan 8.310 nan 0.000 0.474 53 K N 0.205 120.701 120.400 0.160 0.000 2.508 53 K HA 0.445 4.759 4.320 -0.010 0.000 0.260 53 K C -1.780 174.908 176.600 0.146 0.000 0.949 53 K CA -0.463 55.918 56.287 0.157 0.000 0.834 53 K CB 2.040 34.597 32.500 0.094 0.000 1.365 53 K HN 0.824 nan 8.250 nan 0.000 0.437 54 Q N 3.328 123.214 119.800 0.145 0.000 2.310 54 Q HA 0.397 4.730 4.340 -0.010 0.000 0.270 54 Q C -0.815 175.241 176.000 0.093 0.000 1.025 54 Q CA -0.661 55.213 55.803 0.119 0.000 0.772 54 Q CB 2.207 31.035 28.738 0.149 0.000 1.253 54 Q HN 0.525 nan 8.270 nan 0.000 0.450 55 I N 3.479 124.095 120.570 0.077 0.000 2.441 55 I HA 0.085 4.249 4.170 -0.010 0.000 0.287 55 I C 0.961 177.118 176.117 0.067 0.000 1.049 55 I CA 0.134 61.477 61.300 0.072 0.000 1.381 55 I CB 0.823 38.861 38.000 0.063 0.000 1.409 55 I HN 0.683 nan 8.210 nan 0.000 0.523 56 I N 4.427 125.040 120.570 0.072 0.000 2.556 56 I HA 0.054 4.217 4.170 -0.010 0.000 0.251 56 I C 0.933 177.083 176.117 0.055 0.000 1.105 56 I CA 0.556 61.892 61.300 0.061 0.000 1.436 56 I CB 0.156 38.197 38.000 0.068 0.000 1.139 56 I HN 0.481 nan 8.210 nan 0.000 0.438 57 K N 1.766 122.206 120.400 0.067 0.000 2.507 57 K HA 0.200 4.514 4.320 -0.010 0.000 0.252 57 K C -0.704 175.939 176.600 0.072 0.000 0.943 57 K CA -0.533 55.793 56.287 0.065 0.000 0.808 57 K CB 1.534 34.075 32.500 0.068 0.000 1.142 57 K HN -0.141 nan 8.250 nan 0.000 0.426 58 E N 1.713 121.954 120.200 0.067 0.000 2.415 58 E HA 0.093 4.437 4.350 -0.010 0.000 0.262 58 E C 0.321 176.975 176.600 0.091 0.000 1.038 58 E CA 0.262 56.705 56.400 0.072 0.000 0.921 58 E CB 1.302 31.041 29.700 0.065 0.000 0.950 58 E HN 0.832 nan 8.360 nan 0.000 0.438 59 G N 0.852 109.708 108.800 0.093 0.000 2.990 59 G HA2 0.524 4.477 3.960 -0.010 0.000 0.208 59 G HA3 0.524 4.477 3.960 -0.010 0.000 0.208 59 G C -0.808 174.187 174.900 0.158 0.000 1.334 59 G CA -0.401 44.765 45.100 0.111 0.000 1.024 59 G HN 0.698 nan 8.290 nan 0.000 0.574 60 H N -3.772 115.330 119.070 0.055 0.000 2.977 60 H HA 0.723 5.273 4.556 -0.010 0.000 0.350 60 H C 0.266 175.643 175.328 0.081 0.000 1.238 60 H CA -0.547 55.535 56.048 0.056 0.000 1.124 60 H CB 1.302 31.088 29.762 0.040 0.000 1.866 60 H HN 1.763 nan 8.280 nan 0.000 0.550 61 G N -0.063 108.816 108.800 0.130 0.000 2.760 61 G HA2 -0.094 3.859 3.960 -0.010 0.000 0.246 61 G HA3 -0.094 3.859 3.960 -0.010 0.000 0.246 61 G C -0.604 174.340 174.900 0.073 0.000 1.359 61 G CA -0.298 44.856 45.100 0.091 0.000 0.861 61 G HN 0.815 nan 8.290 nan 0.000 0.541 62 S N -0.097 115.646 115.700 0.072 0.000 2.693 62 S HA 0.561 5.025 4.470 -0.010 0.000 0.276 62 S C 0.715 175.318 174.600 0.005 0.000 1.192 62 S CA -0.443 57.774 58.200 0.028 0.000 0.994 62 S CB 1.255 64.453 63.200 -0.003 0.000 1.012 62 S HN 0.717 nan 8.310 nan 0.000 0.550 63 K N 2.200 122.554 120.400 -0.077 0.000 2.219 63 K HA 0.233 4.546 4.320 -0.010 0.000 0.258 63 K C -2.233 174.093 176.600 -0.456 0.000 1.008 63 K CA -1.336 54.829 56.287 -0.202 0.000 0.928 63 K CB 0.054 32.466 32.500 -0.147 0.000 0.983 63 K HN 0.366 nan 8.250 nan 0.000 0.484 64 P HA 0.004 nan 4.420 nan 0.000 0.274 64 P C -0.875 176.150 177.300 -0.459 0.000 1.246 64 P CA -0.396 62.134 63.100 -0.949 0.000 0.795 64 P CB 1.119 31.970 31.700 -1.416 0.000 1.006 65 S N 0.524 116.026 115.700 -0.330 0.000 2.693 65 S HA 0.353 4.817 4.470 -0.010 0.000 0.276 65 S C 0.178 174.621 174.600 -0.262 0.000 1.192 65 S CA -0.840 57.213 58.200 -0.245 0.000 0.994 65 S CB 0.546 63.643 63.200 -0.173 0.000 1.012 65 S HN 0.280 nan 8.310 nan 0.000 0.550 66 K N 0.540 120.736 120.400 -0.341 0.000 2.414 66 K HA 0.090 4.403 4.320 -0.010 0.000 0.272 66 K C -0.632 175.729 176.600 -0.399 0.000 0.993 66 K CA -0.082 55.902 56.287 -0.506 0.000 0.964 66 K CB -0.171 31.791 32.500 -0.897 0.000 0.925 66 K HN 0.706 nan 8.250 nan 0.000 0.487 67 Y N -2.375 117.878 120.300 -0.078 0.000 4.929 67 Y HA -0.286 4.257 4.550 -0.011 0.000 0.253 67 Y C 0.672 176.532 175.900 -0.066 0.000 0.946 67 Y CA 0.520 58.580 58.100 -0.066 0.000 1.905 67 Y CB -2.543 35.886 38.460 -0.052 0.000 1.400 67 Y HN 0.606 nan 8.280 nan 0.000 0.531 68 S N 0.524 116.243 115.700 0.031 0.000 2.572 68 S HA 0.415 4.879 4.470 -0.010 0.000 0.279 68 S C 0.658 175.259 174.600 0.001 0.000 1.341 68 S CA 0.287 58.486 58.200 -0.001 0.000 1.043 68 S CB 0.743 63.890 63.200 -0.088 0.000 0.887 68 S HN 0.254 nan 8.310 nan 0.000 0.516 69 T N 4.585 119.143 114.554 0.006 0.000 2.771 69 T HA 0.438 4.782 4.350 -0.010 0.000 0.291 69 T C -0.519 174.126 174.700 -0.092 0.000 0.954 69 T CA -0.370 61.675 62.100 -0.092 0.000 1.045 69 T CB -0.323 68.484 68.868 -0.103 0.000 0.917 69 T HN 0.711 nan 8.240 nan 0.000 0.484 70 C N 4.007 123.177 119.300 -0.216 0.000 2.455 70 C HA 0.672 5.126 4.460 -0.010 0.000 0.320 70 C C -0.455 174.268 174.990 -0.444 0.000 1.226 70 C CA -1.245 57.691 59.018 -0.138 0.000 1.569 70 C CB -0.264 27.508 27.740 0.053 0.000 2.200 70 C HN 0.784 nan 8.230 nan 0.000 0.491 71 F N 3.718 123.623 119.950 -0.076 0.000 2.444 71 F HA 0.789 5.309 4.527 -0.011 0.000 0.342 71 F C 0.115 175.810 175.800 -0.175 0.000 1.121 71 F CA -0.594 57.329 58.000 -0.128 0.000 0.997 71 F CB 1.259 40.178 39.000 -0.136 0.000 1.130 71 F HN 0.561 nan 8.300 nan 0.000 0.454 72 L N 0.678 121.866 121.223 -0.059 0.000 2.540 72 L HA 0.675 5.009 4.340 -0.010 0.000 0.256 72 L C -1.552 175.171 176.870 -0.245 0.000 1.001 72 L CA -0.798 53.967 54.840 -0.125 0.000 0.843 72 L CB 2.017 44.035 42.059 -0.069 0.000 1.436 72 L HN 0.368 nan 8.230 nan 0.000 0.410 73 H N 0.696 119.586 119.070 -0.300 0.000 2.573 73 H HA 0.777 5.326 4.556 -0.010 0.000 0.351 73 H C -1.503 173.415 175.328 -0.684 0.000 1.163 73 H CA 0.080 55.657 56.048 -0.784 0.000 1.205 73 H CB 2.033 30.854 29.762 -1.568 0.000 1.605 73 H HN 0.826 nan 8.280 nan 0.000 0.525 74 Y N -0.854 119.030 120.300 -0.694 0.000 2.687 74 Y HA 0.519 5.062 4.550 -0.011 0.000 0.338 74 Y C -1.697 174.139 175.900 -0.107 0.000 1.189 74 Y CA -1.092 56.842 58.100 -0.277 0.000 1.097 74 Y CB 1.107 39.497 38.460 -0.117 0.000 1.342 74 Y HN 0.450 nan 8.280 nan 0.000 0.461 75 R N 1.909 122.501 120.500 0.155 0.000 2.740 75 R HA 0.940 5.274 4.340 -0.010 0.000 0.282 75 R C -1.382 174.758 176.300 -0.268 0.000 0.969 75 R CA -1.116 54.808 56.100 -0.293 0.000 0.918 75 R CB 2.347 32.329 30.300 -0.530 0.000 1.175 75 R HN 0.961 nan 8.270 nan 0.000 0.464 76 A N 2.327 124.717 122.820 -0.716 0.000 2.393 76 A HA 0.699 5.012 4.320 -0.010 0.000 0.306 76 A C -1.632 175.355 177.584 -0.995 0.000 1.050 76 A CA -0.615 50.993 52.037 -0.714 0.000 0.724 76 A CB 1.332 19.862 19.000 -0.783 0.000 1.248 76 A HN 0.592 nan 8.150 nan 0.000 0.424 77 W N 1.532 122.652 121.300 -0.301 0.000 2.883 77 W HA 0.405 5.057 4.660 -0.013 0.000 0.335 77 W C -0.185 176.418 176.519 0.140 0.000 1.083 77 W CA -0.396 56.912 57.345 -0.062 0.000 1.233 77 W CB 2.175 31.612 29.460 -0.038 0.000 1.412 77 W HN 0.851 nan 8.180 nan 0.000 0.490 78 T N 0.029 114.880 114.554 0.496 0.000 2.851 78 T HA 0.140 4.484 4.350 -0.010 0.000 0.298 78 T C 1.136 175.993 174.700 0.262 0.000 0.977 78 T CA -0.344 61.965 62.100 0.348 0.000 1.126 78 T CB 1.951 70.977 68.868 0.263 0.000 0.916 78 T HN 0.225 nan 8.240 nan 0.000 0.529 79 K N 2.716 123.237 120.400 0.203 0.000 2.097 79 K HA -0.100 4.214 4.320 -0.010 0.000 0.206 79 K C 1.327 177.997 176.600 0.117 0.000 1.049 79 K CA 1.373 57.752 56.287 0.155 0.000 0.933 79 K CB -0.281 32.312 32.500 0.154 0.000 0.717 79 K HN 0.606 nan 8.250 nan 0.000 0.442 80 N N -0.052 118.714 118.700 0.110 0.000 2.398 80 N HA -0.041 4.692 4.740 -0.010 0.000 0.188 80 N C 0.860 176.411 175.510 0.067 0.000 1.122 80 N CA 0.433 53.528 53.050 0.075 0.000 0.866 80 N CB 0.517 39.038 38.487 0.056 0.000 0.970 80 N HN 0.152 nan 8.380 nan 0.000 0.462 81 S N -2.184 113.575 115.700 0.098 0.000 2.648 81 S HA 0.134 4.598 4.470 -0.010 0.000 0.270 81 S C 0.493 175.173 174.600 0.134 0.000 1.080 81 S CA -0.314 57.942 58.200 0.094 0.000 1.159 81 S CB 0.432 63.685 63.200 0.089 0.000 1.091 81 S HN -0.031 nan 8.310 nan 0.000 0.605 82 Q N 1.570 121.472 119.800 0.170 0.000 2.478 82 Q HA -0.214 4.119 4.340 -0.010 0.000 0.286 82 Q C -0.301 175.905 176.000 0.343 0.000 1.299 82 Q CA 0.829 56.738 55.803 0.177 0.000 0.826 82 Q CB -2.583 26.176 28.738 0.035 0.000 1.199 82 Q HN 0.934 nan 8.270 nan 0.000 0.451 83 H N 0.207 119.453 119.070 0.294 0.000 2.527 83 H HA 0.365 4.917 4.556 -0.007 0.000 0.321 83 H C -0.338 175.207 175.328 0.362 0.000 1.087 83 H CA -0.605 55.614 56.048 0.285 0.000 1.337 83 H CB 0.873 30.737 29.762 0.171 0.000 1.440 83 H HN 0.130 nan 8.280 nan 0.000 0.490 84 K N 5.686 125.951 120.400 -0.224 0.000 2.284 84 K HA 0.038 4.351 4.320 -0.010 0.000 0.287 84 K C -0.016 176.099 176.600 -0.808 0.000 1.081 84 K CA -0.503 55.397 56.287 -0.645 0.000 0.910 84 K CB 0.087 32.300 32.500 -0.478 0.000 1.088 84 K HN 0.605 nan 8.250 nan 0.000 0.478 85 F N 1.649 121.183 119.950 -0.694 0.000 2.653 85 F HA 0.450 4.970 4.527 -0.011 0.000 0.304 85 F C -0.399 175.287 175.800 -0.190 0.000 1.092 85 F CA -0.753 57.003 58.000 -0.408 0.000 1.279 85 F CB 0.529 39.401 39.000 -0.213 0.000 1.044 85 F HN 0.358 nan 8.300 nan 0.000 0.564 86 E N 0.474 120.297 120.200 -0.629 0.000 2.354 86 E HA 0.313 4.656 4.350 -0.010 0.000 0.283 86 E C -2.000 174.284 176.600 -0.526 0.000 0.938 86 E CA -0.474 55.653 56.400 -0.456 0.000 0.777 86 E CB 1.377 30.819 29.700 -0.431 0.000 1.222 86 E HN 0.157 nan 8.360 nan 0.000 0.423 87 D N 2.526 122.700 120.400 -0.377 0.000 2.474 87 D HA 0.045 4.679 4.640 -0.010 0.000 0.234 87 D C 0.444 176.634 176.300 -0.184 0.000 1.323 87 D CA 0.121 53.961 54.000 -0.265 0.000 0.915 87 D CB 0.805 41.526 40.800 -0.131 0.000 1.487 87 D HN 0.525 nan 8.370 nan 0.000 0.524 88 T N -0.653 113.683 114.554 -0.362 0.000 2.881 88 T HA -0.105 4.239 4.350 -0.010 0.000 0.270 88 T C 1.779 176.400 174.700 -0.133 0.000 1.068 88 T CA 0.540 62.489 62.100 -0.251 0.000 1.131 88 T CB -0.130 68.553 68.868 -0.308 0.000 0.871 88 T HN 0.393 nan 8.240 nan 0.000 0.479 89 W N 1.325 122.512 121.300 -0.187 0.000 2.381 89 W HA -0.019 4.634 4.660 -0.011 0.000 0.301 89 W C 2.503 178.946 176.519 -0.125 0.000 1.205 89 W CA 1.231 58.389 57.345 -0.312 0.000 1.285 89 W CB -1.078 28.203 29.460 -0.298 0.000 1.133 89 W HN 0.494 nan 8.180 nan 0.000 0.521 90 H N 1.131 120.257 119.070 0.094 0.000 2.353 90 H HA -0.188 4.362 4.556 -0.010 0.000 0.300 90 H C 1.872 177.211 175.328 0.018 0.000 1.090 90 H CA 2.474 58.545 56.048 0.037 0.000 1.327 90 H CB -0.254 29.512 29.762 0.007 0.000 1.383 90 H HN 0.255 nan 8.280 nan 0.000 0.508 91 E N 0.754 120.907 120.200 -0.079 0.000 2.445 91 E HA -0.053 4.291 4.350 -0.010 0.000 0.189 91 E C -0.180 176.377 176.600 -0.072 0.000 1.069 91 E CA 0.205 56.528 56.400 -0.128 0.000 0.871 91 E CB -0.120 29.549 29.700 -0.051 0.000 0.991 91 E HN 0.544 nan 8.360 nan 0.000 0.481 92 Q N 0.296 120.077 119.800 -0.032 0.000 2.416 92 Q HA -0.261 4.073 4.340 -0.010 0.000 0.319 92 Q C -0.625 175.405 176.000 0.051 0.000 1.318 92 Q CA 0.937 56.758 55.803 0.031 0.000 0.915 92 Q CB -1.524 27.213 28.738 -0.002 0.000 1.184 92 Q HN 0.360 nan 8.270 nan 0.000 0.444 93 Q N 0.259 120.093 119.800 0.058 0.000 3.255 93 Q HA 0.273 4.607 4.340 -0.010 0.000 0.231 93 Q C -2.532 173.448 176.000 -0.034 0.000 0.935 93 Q CA -1.808 54.001 55.803 0.011 0.000 0.714 93 Q CB 1.237 29.967 28.738 -0.014 0.000 1.345 93 Q HN 0.088 nan 8.270 nan 0.000 0.463 94 P HA 0.120 nan 4.420 nan 0.000 0.271 94 P C -0.201 177.030 177.300 -0.116 0.000 1.233 94 P CA -0.117 62.770 63.100 -0.356 0.000 0.789 94 P CB 0.953 32.210 31.700 -0.739 0.000 0.951 95 I N -2.895 117.631 120.570 -0.074 0.000 2.947 95 I HA 0.584 4.747 4.170 -0.010 0.000 0.314 95 I C -0.113 175.981 176.117 -0.039 0.000 1.028 95 I CA -1.218 60.079 61.300 -0.005 0.000 1.077 95 I CB 1.860 39.885 38.000 0.042 0.000 1.274 95 I HN 0.240 nan 8.210 nan 0.000 0.485 96 E N 3.134 123.274 120.200 -0.100 0.000 2.129 96 E HA 0.457 4.801 4.350 -0.010 0.000 0.268 96 E C -1.844 174.606 176.600 -0.251 0.000 0.900 96 E CA -0.831 55.358 56.400 -0.352 0.000 0.755 96 E CB 1.869 31.388 29.700 -0.302 0.000 1.117 96 E HN 0.638 nan 8.360 nan 0.000 0.410 97 L N 5.776 126.832 121.223 -0.277 0.000 2.319 97 L HA 0.361 4.695 4.340 -0.010 0.000 0.281 97 L C -1.472 175.300 176.870 -0.163 0.000 1.005 97 L CA -0.716 54.019 54.840 -0.176 0.000 0.828 97 L CB 1.656 43.623 42.059 -0.153 0.000 1.227 97 L HN 0.363 nan 8.230 nan 0.000 0.415 98 V N 6.784 126.627 119.914 -0.119 0.000 2.353 98 V HA 0.245 4.359 4.120 -0.010 0.000 0.264 98 V C 0.485 176.557 176.094 -0.037 0.000 1.049 98 V CA -0.578 61.675 62.300 -0.079 0.000 0.896 98 V CB 0.801 32.585 31.823 -0.065 0.000 1.025 98 V HN 0.612 nan 8.190 nan 0.000 0.475 99 L N 5.151 126.362 121.223 -0.020 0.000 2.601 99 L HA 0.288 4.621 4.340 -0.010 0.000 0.277 99 L C 1.505 178.434 176.870 0.098 0.000 1.219 99 L CA 1.420 56.261 54.840 0.002 0.000 0.915 99 L CB -0.104 41.936 42.059 -0.032 0.000 1.160 99 L HN 0.952 nan 8.230 nan 0.000 0.494 100 G N 2.598 111.445 108.800 0.078 0.000 2.213 100 G HA2 -0.258 3.695 3.960 -0.010 0.000 0.236 100 G HA3 -0.258 3.695 3.960 -0.010 0.000 0.236 100 G C 0.728 175.650 174.900 0.037 0.000 0.991 100 G CA 0.135 45.319 45.100 0.141 0.000 0.629 100 G HN 0.629 nan 8.290 nan 0.000 0.517 101 K N 0.845 121.245 120.400 0.000 0.000 2.564 101 K HA 0.159 4.473 4.320 -0.010 0.000 0.201 101 K C 0.615 177.195 176.600 -0.035 0.000 1.086 101 K CA -0.072 56.196 56.287 -0.030 0.000 1.062 101 K CB 0.838 33.308 32.500 -0.049 0.000 0.849 101 K HN 0.628 nan 8.250 nan 0.000 0.529 102 E N 2.112 122.290 120.200 -0.037 0.000 2.408 102 E HA 0.061 4.405 4.350 -0.010 0.000 0.259 102 E C -0.653 175.921 176.600 -0.043 0.000 1.110 102 E CA 0.048 56.417 56.400 -0.051 0.000 0.929 102 E CB 0.795 30.452 29.700 -0.072 0.000 0.971 102 E HN -0.051 nan 8.360 nan 0.000 0.438 103 K N 1.348 121.723 120.400 -0.042 0.000 2.286 103 K HA -0.025 4.289 4.320 -0.010 0.000 0.256 103 K C 1.081 177.650 176.600 -0.051 0.000 0.999 103 K CA -0.128 56.139 56.287 -0.033 0.000 0.908 103 K CB 0.617 33.106 32.500 -0.018 0.000 0.981 103 K HN 0.521 nan 8.250 nan 0.000 0.500 104 K N 1.832 122.205 120.400 -0.046 0.000 2.097 104 K HA -0.165 4.149 4.320 -0.010 0.000 0.206 104 K C 1.615 178.154 176.600 -0.102 0.000 1.049 104 K CA 1.545 57.800 56.287 -0.054 0.000 0.933 104 K CB 0.165 32.647 32.500 -0.030 0.000 0.717 104 K HN 0.626 nan 8.250 nan 0.000 0.442 105 E N 0.819 120.916 120.200 -0.171 0.000 2.472 105 E HA -0.168 4.175 4.350 -0.010 0.000 0.200 105 E C 1.197 177.672 176.600 -0.209 0.000 1.046 105 E CA 0.796 56.980 56.400 -0.360 0.000 0.871 105 E CB -0.028 29.229 29.700 -0.739 0.000 0.806 105 E HN 0.426 nan 8.360 nan 0.000 0.533 106 L N 0.139 121.285 121.223 -0.128 0.000 2.808 106 L HA 0.364 4.697 4.340 -0.010 0.000 0.246 106 L C 2.181 178.971 176.870 -0.133 0.000 1.153 106 L CA 0.189 54.947 54.840 -0.138 0.000 0.956 106 L CB 0.230 42.192 42.059 -0.161 0.000 1.270 106 L HN 0.024 nan 8.230 nan 0.000 0.528 107 A N 1.174 123.941 122.820 -0.088 0.000 1.903 107 A HA -0.201 4.112 4.320 -0.010 0.000 0.219 107 A C 2.338 179.882 177.584 -0.067 0.000 1.191 107 A CA 2.312 54.309 52.037 -0.068 0.000 0.638 107 A CB -1.061 17.911 19.000 -0.046 0.000 0.823 107 A HN 0.439 nan 8.150 nan 0.000 0.451 108 G N -0.548 108.231 108.800 -0.036 0.000 2.404 108 G HA2 -0.106 3.847 3.960 -0.010 0.000 0.215 108 G HA3 -0.106 3.847 3.960 -0.010 0.000 0.215 108 G C 1.486 176.338 174.900 -0.080 0.000 1.174 108 G CA 1.169 46.264 45.100 -0.008 0.000 0.780 108 G HN 0.541 nan 8.290 nan 0.000 0.537 109 L N 1.614 122.701 121.223 -0.226 0.000 2.012 109 L HA 0.051 4.385 4.340 -0.010 0.000 0.210 109 L C 3.058 179.758 176.870 -0.285 0.000 1.073 109 L CA 2.308 56.864 54.840 -0.473 0.000 0.748 109 L CB -0.911 40.608 42.059 -0.900 0.000 0.891 109 L HN 0.248 nan 8.230 nan 0.000 0.431 110 A N -0.159 122.531 122.820 -0.216 0.000 1.892 110 A HA -0.248 4.066 4.320 -0.010 0.000 0.218 110 A C 2.307 179.827 177.584 -0.107 0.000 1.188 110 A CA 2.369 54.318 52.037 -0.147 0.000 0.631 110 A CB -1.032 17.899 19.000 -0.114 0.000 0.822 110 A HN 0.555 nan 8.150 nan 0.000 0.447 111 I N -0.461 120.056 120.570 -0.089 0.000 2.264 111 I HA -0.234 3.930 4.170 -0.010 0.000 0.248 111 I C 2.646 178.730 176.117 -0.054 0.000 1.111 111 I CA 1.152 62.414 61.300 -0.063 0.000 1.382 111 I CB -0.549 37.424 38.000 -0.045 0.000 1.060 111 I HN 0.426 nan 8.210 nan 0.000 0.418 112 G N 0.236 109.001 108.800 -0.059 0.000 2.404 112 G HA2 -0.163 3.791 3.960 -0.010 0.000 0.215 112 G HA3 -0.163 3.791 3.960 -0.010 0.000 0.215 112 G C 1.712 176.593 174.900 -0.032 0.000 1.174 112 G CA 0.662 45.742 45.100 -0.034 0.000 0.780 112 G HN 0.216 nan 8.290 nan 0.000 0.537 113 V N 1.831 121.709 119.914 -0.060 0.000 2.324 113 V HA -0.201 3.913 4.120 -0.010 0.000 0.250 113 V C 3.328 179.425 176.094 0.005 0.000 1.060 113 V CA 2.028 64.319 62.300 -0.016 0.000 1.042 113 V CB -0.867 30.928 31.823 -0.047 0.000 0.650 113 V HN 0.467 nan 8.190 nan 0.000 0.450 114 A N 0.192 122.980 122.820 -0.052 0.000 2.131 114 A HA -0.175 4.139 4.320 -0.010 0.000 0.220 114 A C 2.316 179.846 177.584 -0.089 0.000 1.158 114 A CA 1.988 53.965 52.037 -0.099 0.000 0.665 114 A CB -0.474 18.462 19.000 -0.107 0.000 0.795 114 A HN 0.728 nan 8.150 nan 0.000 0.460 115 S N -1.835 113.843 115.700 -0.037 0.000 2.540 115 S HA 0.426 4.889 4.470 -0.010 0.000 0.218 115 S C 0.524 175.136 174.600 0.021 0.000 0.977 115 S CA -0.422 57.767 58.200 -0.019 0.000 0.918 115 S CB -0.297 62.900 63.200 -0.006 0.000 0.806 115 S HN 0.417 nan 8.310 nan 0.000 0.496 116 M N 1.583 121.222 119.600 0.064 0.000 2.444 116 M HA 0.483 4.957 4.480 -0.010 0.000 0.319 116 M C -0.070 176.382 176.300 0.253 0.000 1.183 116 M CA -0.473 54.906 55.300 0.132 0.000 1.032 116 M CB 1.596 34.279 32.600 0.139 0.000 1.569 116 M HN -0.022 nan 8.290 nan 0.000 0.468 117 K N 0.243 120.766 120.400 0.205 0.000 2.168 117 K HA 0.411 4.725 4.320 -0.010 0.000 0.239 117 K C -0.338 176.308 176.600 0.077 0.000 0.999 117 K CA -0.669 55.756 56.287 0.230 0.000 0.900 117 K CB 1.597 34.145 32.500 0.081 0.000 1.111 117 K HN 0.603 nan 8.250 nan 0.000 0.452 118 S N -0.239 115.361 115.700 -0.167 0.000 2.531 118 S HA 0.302 4.766 4.470 -0.010 0.000 0.279 118 S C 0.969 175.388 174.600 -0.302 0.000 1.305 118 S CA 0.914 58.824 58.200 -0.483 0.000 1.058 118 S CB -0.125 62.712 63.200 -0.604 0.000 0.899 118 S HN 0.817 nan 8.310 nan 0.000 0.493 119 G N 2.974 111.684 108.800 -0.151 0.000 2.179 119 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.260 119 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.260 119 G C -0.010 174.925 174.900 0.059 0.000 0.977 119 G CA 0.431 45.541 45.100 0.016 0.000 0.641 119 G HN 0.818 nan 8.290 nan 0.000 0.533 120 E N 0.134 120.354 120.200 0.032 0.000 2.366 120 E HA 0.565 4.908 4.350 -0.010 0.000 0.266 120 E C 0.280 176.942 176.600 0.104 0.000 1.051 120 E CA -0.665 55.778 56.400 0.073 0.000 0.884 120 E CB 0.423 30.165 29.700 0.070 0.000 1.006 120 E HN 0.352 nan 8.360 nan 0.000 0.417 121 R N 1.935 122.505 120.500 0.118 0.000 2.513 121 R HA 0.653 4.986 4.340 -0.010 0.000 0.301 121 R C -1.765 174.614 176.300 0.131 0.000 0.968 121 R CA -0.307 55.886 56.100 0.155 0.000 0.872 121 R CB 1.622 32.016 30.300 0.157 0.000 1.177 121 R HN 0.517 nan 8.270 nan 0.000 0.444 122 A N 4.133 127.040 122.820 0.145 0.000 2.602 122 A HA 0.564 4.877 4.320 -0.010 0.000 0.290 122 A C -1.688 175.974 177.584 0.131 0.000 1.114 122 A CA -0.788 51.321 52.037 0.120 0.000 0.683 122 A CB 1.384 20.442 19.000 0.097 0.000 1.281 122 A HN 0.589 nan 8.150 nan 0.000 0.416 123 L N 0.817 122.097 121.223 0.094 0.000 2.307 123 L HA 0.619 4.953 4.340 -0.010 0.000 0.282 123 L C -0.975 175.879 176.870 -0.026 0.000 1.051 123 L CA -0.891 53.971 54.840 0.037 0.000 0.804 123 L CB 1.619 43.670 42.059 -0.013 0.000 1.197 123 L HN 0.422 nan 8.230 nan 0.000 0.431 124 V N 2.253 122.148 119.914 -0.031 0.000 2.407 124 V HA 0.311 4.425 4.120 -0.010 0.000 0.291 124 V C -0.371 175.703 176.094 -0.034 0.000 1.018 124 V CA -0.739 61.577 62.300 0.025 0.000 0.842 124 V CB 1.374 33.273 31.823 0.128 0.000 0.996 124 V HN 0.584 nan 8.190 nan 0.000 0.426 125 H N 3.685 122.855 119.070 0.166 0.000 2.594 125 H HA 0.517 5.067 4.556 -0.011 0.000 0.304 125 H C -0.714 174.696 175.328 0.136 0.000 1.068 125 H CA -0.242 55.887 56.048 0.136 0.000 1.308 125 H CB 1.946 31.761 29.762 0.089 0.000 1.409 125 H HN 0.395 nan 8.280 nan 0.000 0.460 126 V N 2.939 122.995 119.914 0.237 0.000 2.487 126 V HA 0.307 4.421 4.120 -0.010 0.000 0.298 126 V C 0.965 177.146 176.094 0.145 0.000 1.028 126 V CA -1.047 61.372 62.300 0.198 0.000 0.860 126 V CB 1.799 33.804 31.823 0.304 0.000 0.991 126 V HN 0.925 nan 8.190 nan 0.000 0.427 127 G N 3.960 112.790 108.800 0.051 0.000 2.491 127 G HA2 0.128 4.082 3.960 -0.010 0.000 0.242 127 G HA3 0.128 4.082 3.960 -0.010 0.000 0.242 127 G C 0.924 175.801 174.900 -0.038 0.000 1.266 127 G CA -0.091 44.974 45.100 -0.058 0.000 0.844 127 G HN 1.011 nan 8.290 nan 0.000 0.571 128 W N 1.549 122.904 121.300 0.091 0.000 2.331 128 W HA -0.150 4.505 4.660 -0.008 0.000 0.291 128 W C 1.163 177.727 176.519 0.076 0.000 1.214 128 W CA 0.999 58.401 57.345 0.095 0.000 1.228 128 W CB -0.494 29.018 29.460 0.086 0.000 1.135 128 W HN 0.594 nan 8.180 nan 0.000 0.537 129 E N 1.397 121.281 120.200 -0.526 0.000 2.130 129 E HA -0.164 4.179 4.350 -0.010 0.000 0.196 129 E C 2.081 178.632 176.600 -0.082 0.000 0.998 129 E CA 1.929 58.091 56.400 -0.396 0.000 0.806 129 E CB -0.678 28.646 29.700 -0.628 0.000 0.738 129 E HN 0.339 nan 8.360 nan 0.000 0.459 130 L N -0.849 120.334 121.223 -0.066 0.000 2.653 130 L HA 0.339 4.673 4.340 -0.010 0.000 0.231 130 L C 0.966 177.858 176.870 0.036 0.000 1.153 130 L CA -0.264 54.568 54.840 -0.014 0.000 0.933 130 L CB -0.026 42.020 42.059 -0.022 0.000 1.175 130 L HN 0.102 nan 8.230 nan 0.000 0.473 131 A N -1.076 121.800 122.820 0.093 0.000 3.132 131 A HA 0.269 4.583 4.320 -0.010 0.000 0.202 131 A C 0.445 178.007 177.584 -0.036 0.000 1.689 131 A CA -0.101 51.985 52.037 0.081 0.000 1.770 131 A CB -0.329 18.821 19.000 0.250 0.000 1.510 131 A HN 0.109 nan 8.150 nan 0.000 0.470 132 Y N 1.355 121.766 120.300 0.185 0.000 2.470 132 Y HA 0.371 4.916 4.550 -0.008 0.000 0.284 132 Y C 1.770 177.765 175.900 0.159 0.000 1.188 132 Y CA 0.302 58.481 58.100 0.132 0.000 1.269 132 Y CB -0.507 37.985 38.460 0.054 0.000 1.094 132 Y HN 0.907 nan 8.280 nan 0.000 0.518 133 G N 0.662 109.682 108.800 0.367 0.000 2.581 133 G HA2 -0.440 3.513 3.960 -0.010 0.000 0.289 133 G HA3 -0.440 3.513 3.960 -0.010 0.000 0.289 133 G C 1.136 176.182 174.900 0.243 0.000 1.303 133 G CA 0.521 45.905 45.100 0.472 0.000 0.931 133 G HN 0.364 nan 8.290 nan 0.000 0.555 134 K N -0.140 120.352 120.400 0.154 0.000 2.059 134 K HA -0.179 4.135 4.320 -0.010 0.000 0.212 134 K C 2.499 179.020 176.600 -0.132 0.000 1.050 134 K CA 2.498 58.702 56.287 -0.139 0.000 0.927 134 K CB -0.183 32.321 32.500 0.007 0.000 0.714 134 K HN 0.644 nan 8.250 nan 0.000 0.447 135 E N -1.045 119.148 120.200 -0.012 0.000 2.340 135 E HA 0.083 4.427 4.350 -0.010 0.000 0.194 135 E C 0.934 177.536 176.600 0.003 0.000 0.996 135 E CA 0.241 56.638 56.400 -0.005 0.000 0.869 135 E CB 0.482 30.203 29.700 0.035 0.000 0.835 135 E HN 0.457 nan 8.360 nan 0.000 0.493 136 G N 1.667 110.500 108.800 0.054 0.000 2.525 136 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.248 136 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.248 136 G C -0.428 174.503 174.900 0.051 0.000 1.238 136 G CA -0.032 45.096 45.100 0.047 0.000 0.926 136 G HN 0.283 nan 8.290 nan 0.000 0.574 137 N N -1.448 117.171 118.700 -0.135 0.000 2.235 137 N HA 0.650 5.384 4.740 -0.010 0.000 0.293 137 N C 0.372 175.823 175.510 -0.098 0.000 1.083 137 N CA -0.222 52.757 53.050 -0.118 0.000 0.801 137 N CB 1.395 39.629 38.487 -0.422 0.000 1.559 137 N HN 0.504 nan 8.380 nan 0.000 0.472 138 F N 2.104 121.992 119.950 -0.104 0.000 2.084 138 F HA 0.129 4.651 4.527 -0.008 0.000 0.296 138 F C 0.768 176.481 175.800 -0.145 0.000 1.111 138 F CA 1.510 59.450 58.000 -0.099 0.000 1.224 138 F CB 0.063 39.036 39.000 -0.044 0.000 0.991 138 F HN 0.517 nan 8.300 nan 0.000 0.471 139 S N -2.682 113.000 115.700 -0.031 0.000 2.587 139 S HA 0.385 4.849 4.470 -0.010 0.000 0.269 139 S C -0.702 173.878 174.600 -0.034 0.000 1.154 139 S CA -0.722 57.339 58.200 -0.232 0.000 0.824 139 S CB 0.657 63.684 63.200 -0.287 0.000 1.118 139 S HN 0.213 nan 8.310 nan 0.000 0.462 140 F N 0.113 120.069 119.950 0.011 0.000 2.773 140 F HA -0.070 4.453 4.527 -0.007 0.000 0.251 140 F C -1.740 174.100 175.800 0.067 0.000 1.020 140 F CA 0.673 58.706 58.000 0.055 0.000 0.924 140 F CB -1.988 37.055 39.000 0.073 0.000 0.919 140 F HN 0.658 nan 8.300 nan 0.000 0.846 141 P HA 0.202 nan 4.420 nan 0.000 0.285 141 P C -0.638 176.488 177.300 -0.290 0.000 1.285 141 P CA -0.737 62.331 63.100 -0.053 0.000 0.854 141 P CB 1.550 33.262 31.700 0.020 0.000 1.180 142 N N 0.826 119.338 118.700 -0.313 0.000 2.462 142 N HA 0.244 4.978 4.740 -0.010 0.000 0.242 142 N C -1.386 173.870 175.510 -0.423 0.000 1.010 142 N CA -0.272 52.552 53.050 -0.376 0.000 0.939 142 N CB 0.520 38.780 38.487 -0.379 0.000 1.127 142 N HN 0.066 nan 8.380 nan 0.000 0.509 143 V N 5.324 124.929 119.914 -0.515 0.000 2.444 143 V HA 0.398 4.511 4.120 -0.010 0.000 0.294 143 V C -2.075 173.841 176.094 -0.298 0.000 1.022 143 V CA -1.769 60.221 62.300 -0.516 0.000 0.850 143 V CB 1.763 33.085 31.823 -0.836 0.000 0.992 143 V HN 0.648 nan 8.190 nan 0.000 0.426 144 P HA 0.205 nan 4.420 nan 0.000 0.271 144 P C -2.662 174.561 177.300 -0.129 0.000 1.233 144 P CA -1.029 61.983 63.100 -0.147 0.000 0.789 144 P CB -0.055 31.577 31.700 -0.113 0.000 0.951 145 P HA 0.146 nan 4.420 nan 0.000 0.271 145 P C 0.012 177.119 177.300 -0.321 0.000 1.218 145 P CA 0.299 63.285 63.100 -0.190 0.000 0.780 145 P CB -0.049 31.543 31.700 -0.181 0.000 0.901 146 M N -0.564 118.708 119.600 -0.547 0.000 2.169 146 M HA -0.265 4.209 4.480 -0.010 0.000 0.196 146 M C -0.295 175.721 176.300 -0.473 0.000 0.355 146 M CA 0.494 55.066 55.300 -1.213 0.000 0.396 146 M CB -2.025 29.587 32.600 -1.647 0.000 1.125 146 M HN 0.320 nan 8.290 nan 0.000 0.939 147 A N 0.578 123.375 122.820 -0.038 0.000 2.260 147 A HA 0.496 4.810 4.320 -0.010 0.000 0.312 147 A C 0.149 177.902 177.584 0.282 0.000 1.321 147 A CA -0.662 51.438 52.037 0.104 0.000 0.928 147 A CB 0.454 19.480 19.000 0.044 0.000 1.158 147 A HN 0.411 nan 8.150 nan 0.000 0.542 148 D N 1.536 122.125 120.400 0.314 0.000 2.423 148 D HA 0.370 5.004 4.640 -0.010 0.000 0.238 148 D C 0.158 176.593 176.300 0.225 0.000 1.142 148 D CA 0.777 54.955 54.000 0.296 0.000 0.884 148 D CB 0.827 41.778 40.800 0.252 0.000 1.199 148 D HN 0.446 nan 8.370 nan 0.000 0.438 149 L N 1.043 122.378 121.223 0.186 0.000 2.301 149 L HA 0.574 4.908 4.340 -0.010 0.000 0.264 149 L C -0.630 176.247 176.870 0.012 0.000 1.016 149 L CA -1.210 53.685 54.840 0.093 0.000 0.821 149 L CB 1.563 43.610 42.059 -0.020 0.000 1.346 149 L HN 0.134 nan 8.230 nan 0.000 0.429 150 L N 0.670 121.859 121.223 -0.057 0.000 2.386 150 L HA 0.601 4.935 4.340 -0.010 0.000 0.271 150 L C -1.671 175.153 176.870 -0.077 0.000 0.993 150 L CA -0.047 54.783 54.840 -0.017 0.000 0.819 150 L CB 1.768 43.901 42.059 0.124 0.000 1.294 150 L HN 0.277 nan 8.230 nan 0.000 0.414 151 Y N 2.188 122.571 120.300 0.138 0.000 2.462 151 Y HA 0.513 5.058 4.550 -0.009 0.000 0.346 151 Y C -0.423 175.604 175.900 0.211 0.000 0.976 151 Y CA -0.672 57.529 58.100 0.168 0.000 1.044 151 Y CB 1.995 40.480 38.460 0.042 0.000 1.230 151 Y HN 0.562 nan 8.280 nan 0.000 0.455 152 E N 2.861 123.366 120.200 0.508 0.000 2.149 152 E HA 0.497 4.841 4.350 -0.010 0.000 0.255 152 E C -1.885 174.999 176.600 0.474 0.000 0.888 152 E CA -0.488 56.189 56.400 0.462 0.000 0.742 152 E CB 1.375 31.425 29.700 0.583 0.000 1.164 152 E HN 0.511 nan 8.360 nan 0.000 0.422 153 V N 3.827 123.943 119.914 0.336 0.000 2.555 153 V HA 0.484 4.597 4.120 -0.010 0.000 0.302 153 V C -1.060 175.191 176.094 0.262 0.000 1.038 153 V CA -0.495 61.964 62.300 0.265 0.000 0.887 153 V CB 1.826 33.697 31.823 0.080 0.000 0.991 153 V HN 0.761 nan 8.190 nan 0.000 0.434 154 E N 4.729 125.083 120.200 0.256 0.000 2.216 154 E HA 0.507 4.851 4.350 -0.010 0.000 0.260 154 E C -1.547 175.114 176.600 0.102 0.000 0.880 154 E CA -0.673 55.875 56.400 0.246 0.000 0.765 154 E CB 2.058 32.042 29.700 0.474 0.000 1.174 154 E HN 0.617 nan 8.360 nan 0.000 0.417 155 V N 7.109 127.043 119.914 0.033 0.000 2.427 155 V HA 0.070 4.184 4.120 -0.010 0.000 0.268 155 V C 1.517 177.539 176.094 -0.121 0.000 1.046 155 V CA 0.140 62.392 62.300 -0.080 0.000 0.970 155 V CB 0.680 32.406 31.823 -0.161 0.000 1.001 155 V HN 0.859 nan 8.190 nan 0.000 0.476 156 I N 3.422 123.932 120.570 -0.100 0.000 2.546 156 I HA 0.180 4.343 4.170 -0.010 0.000 0.255 156 I C 1.217 177.238 176.117 -0.161 0.000 1.163 156 I CA 1.250 62.504 61.300 -0.077 0.000 1.457 156 I CB -0.173 37.796 38.000 -0.051 0.000 1.092 156 I HN 0.861 nan 8.210 nan 0.000 0.434 157 G N 0.434 109.049 108.800 -0.309 0.000 2.345 157 G HA2 0.228 4.182 3.960 -0.010 0.000 0.310 157 G HA3 0.228 4.182 3.960 -0.010 0.000 0.310 157 G C -1.266 173.385 174.900 -0.415 0.000 1.476 157 G CA -0.982 43.801 45.100 -0.528 0.000 0.978 157 G HN -0.006 nan 8.290 nan 0.000 0.656 158 F N -0.221 119.763 119.950 0.057 0.000 2.611 158 F HA 0.668 5.188 4.527 -0.011 0.000 0.324 158 F C 0.985 176.823 175.800 0.063 0.000 1.061 158 F CA -0.831 57.196 58.000 0.043 0.000 0.954 158 F CB 1.392 40.383 39.000 -0.016 0.000 1.301 158 F HN 0.472 nan 8.300 nan 0.000 0.482 159 D N -1.003 119.564 120.400 0.279 0.000 2.333 159 D HA -0.021 4.612 4.640 -0.010 0.000 0.208 159 D C -0.140 176.241 176.300 0.135 0.000 0.984 159 D CA 0.615 54.727 54.000 0.186 0.000 0.873 159 D CB 0.254 41.149 40.800 0.158 0.000 0.935 159 D HN 0.683 nan 8.370 nan 0.000 0.521 160 E N -0.098 120.170 120.200 0.113 0.000 2.244 160 E HA 0.308 4.652 4.350 -0.010 0.000 0.260 160 E C -1.506 175.076 176.600 -0.030 0.000 0.884 160 E CA -0.399 56.026 56.400 0.041 0.000 0.777 160 E CB 1.805 31.516 29.700 0.019 0.000 1.197 160 E HN -0.013 nan 8.360 nan 0.000 0.416 161 T N 2.764 117.308 114.554 -0.017 0.000 2.932 161 T HA 0.363 4.707 4.350 -0.010 0.000 0.289 161 T C -0.585 174.071 174.700 -0.074 0.000 1.039 161 T CA -0.751 61.300 62.100 -0.082 0.000 1.024 161 T CB 0.902 69.773 68.868 0.006 0.000 1.090 161 T HN 0.326 nan 8.240 nan 0.000 0.496 162 K N 3.763 124.100 120.400 -0.105 0.000 2.419 162 K HA 0.150 4.464 4.320 -0.010 0.000 0.282 162 K C -0.211 176.364 176.600 -0.041 0.000 1.056 162 K CA -0.067 56.172 56.287 -0.079 0.000 1.035 162 K CB 0.251 32.695 32.500 -0.093 0.000 0.921 162 K HN 0.506 nan 8.250 nan 0.000 0.472 163 E N 2.583 122.765 120.200 -0.029 0.000 2.155 163 E HA 0.187 4.531 4.350 -0.010 0.000 0.264 163 E C 0.432 177.023 176.600 -0.014 0.000 0.886 163 E CA -0.625 55.767 56.400 -0.013 0.000 0.752 163 E CB 1.631 31.328 29.700 -0.004 0.000 1.133 163 E HN 0.683 nan 8.360 nan 0.000 0.414 164 G N 0.000 108.793 108.800 -0.011 0.000 5.446 164 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 164 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 164 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925