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 1k5g_1_B DATA FIRST_RESID 22 DATA SEQUENCE NHDPQFEPIV SLPEQEIKTL EEDEEELFKM RAKLFRFASE NDLPEWKERG DATA SEQUENCE TGDVKLLKHK EKGAIRLLMR RDKTLKICAN HYITPMMELK PNAGSDRAWV DATA SEQUENCE WNTHADFADE CPKPELLAIR FLNAENAQKF KTKFEECRKE IEEREK 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.562 175.510 0.086 0.000 1.280 22 N CA 0.000 53.084 53.050 0.057 0.000 0.885 22 N CB 0.000 38.507 38.487 0.032 0.000 1.341 23 H N 0.875 119.940 119.070 -0.008 0.000 2.265 23 H HA -0.040 4.514 4.556 -0.002 0.000 0.295 23 H C -0.304 175.023 175.328 -0.002 0.000 1.084 23 H CA 2.733 58.778 56.048 -0.006 0.000 1.261 23 H CB 0.111 29.865 29.762 -0.012 0.000 1.360 23 H HN 0.587 nan 8.280 nan 0.000 0.487 24 D N -0.599 119.813 120.400 0.020 0.000 2.445 24 D HA 0.221 4.859 4.640 -0.002 0.000 0.236 24 D C -2.836 173.452 176.300 -0.021 0.000 1.315 24 D CA -1.351 52.626 54.000 -0.039 0.000 0.924 24 D CB 0.499 41.248 40.800 -0.084 0.000 1.447 24 D HN 0.066 nan 8.370 nan 0.000 0.532 25 P HA 0.092 nan 4.420 nan 0.000 0.261 25 P C -0.885 176.256 177.300 -0.266 0.000 1.173 25 P CA 0.161 63.176 63.100 -0.143 0.000 0.760 25 P CB 0.552 32.273 31.700 0.035 0.000 0.783 26 Q N 2.358 121.864 119.800 -0.490 0.000 2.307 26 Q HA 0.603 4.942 4.340 -0.002 0.000 0.262 26 Q C -1.454 174.147 176.000 -0.664 0.000 0.961 26 Q CA -0.087 55.488 55.803 -0.380 0.000 0.882 26 Q CB 0.462 29.079 28.738 -0.201 0.000 1.264 26 Q HN 0.280 nan 8.270 nan 0.000 0.446 27 F N 1.203 121.154 119.950 0.001 0.000 2.556 27 F HA 0.304 4.829 4.527 -0.002 0.000 0.314 27 F C -0.165 175.634 175.800 -0.001 0.000 1.106 27 F CA -1.065 56.935 58.000 -0.000 0.000 0.911 27 F CB 1.653 40.652 39.000 -0.002 0.000 1.190 27 F HN 0.441 nan 8.300 nan 0.000 0.448 28 E N 2.583 122.883 120.200 0.167 0.000 2.180 28 E HA 0.399 4.747 4.350 -0.002 0.000 0.283 28 E C -2.517 174.140 176.600 0.095 0.000 1.061 28 E CA -1.863 54.595 56.400 0.097 0.000 0.861 28 E CB 0.106 29.842 29.700 0.059 0.000 1.056 28 E HN 0.270 nan 8.360 nan 0.000 0.407 29 P HA -0.148 nan 4.420 nan 0.000 0.265 29 P C -0.003 177.316 177.300 0.032 0.000 1.151 29 P CA 0.507 63.635 63.100 0.047 0.000 0.755 29 P CB 0.482 32.203 31.700 0.034 0.000 0.756 30 I N 1.319 121.898 120.570 0.015 0.000 2.852 30 I HA -0.024 4.144 4.170 -0.002 0.000 0.264 30 I C 0.970 177.089 176.117 0.003 0.000 1.179 30 I CA 0.589 61.892 61.300 0.005 0.000 1.480 30 I CB 0.171 38.164 38.000 -0.012 0.000 1.111 30 I HN 0.191 nan 8.210 nan 0.000 0.441 31 V N -3.608 116.307 119.914 0.003 0.000 3.160 31 V HA 0.541 4.660 4.120 -0.002 0.000 0.310 31 V C -0.542 175.555 176.094 0.004 0.000 1.181 31 V CA -0.732 61.569 62.300 0.002 0.000 1.047 31 V CB 1.894 33.715 31.823 -0.003 0.000 1.068 31 V HN -0.085 nan 8.190 nan 0.000 0.441 32 S N 1.517 117.219 115.700 0.004 0.000 2.669 32 S HA 0.722 5.190 4.470 -0.002 0.000 0.315 32 S C -0.935 173.667 174.600 0.003 0.000 1.106 32 S CA -0.535 57.668 58.200 0.005 0.000 1.107 32 S CB -0.081 63.122 63.200 0.006 0.000 0.990 32 S HN 0.686 nan 8.310 nan 0.000 0.471 33 L N 5.649 126.873 121.223 0.002 0.000 2.298 33 L HA 0.479 4.818 4.340 -0.002 0.000 0.284 33 L C -1.986 174.885 176.870 0.002 0.000 1.013 33 L CA -1.882 52.959 54.840 0.001 0.000 0.824 33 L CB 1.294 43.353 42.059 -0.001 0.000 1.221 33 L HN 0.477 nan 8.230 nan 0.000 0.418 34 P HA 0.042 nan 4.420 nan 0.000 0.266 34 P C -0.250 177.051 177.300 0.002 0.000 1.195 34 P CA -0.319 62.783 63.100 0.003 0.000 0.768 34 P CB 0.568 32.269 31.700 0.003 0.000 0.838 35 E N 1.849 122.050 120.200 0.003 0.000 2.459 35 E HA 0.004 4.353 4.350 -0.002 0.000 0.264 35 E C -0.407 176.195 176.600 0.002 0.000 1.055 35 E CA 0.547 56.948 56.400 0.002 0.000 0.957 35 E CB 0.353 30.055 29.700 0.003 0.000 0.952 35 E HN 0.388 nan 8.360 nan 0.000 0.448 36 Q N 1.555 121.356 119.800 0.002 0.000 2.391 36 Q HA 0.232 4.570 4.340 -0.002 0.000 0.279 36 Q C -1.475 174.527 176.000 0.003 0.000 1.028 36 Q CA -0.660 55.145 55.803 0.003 0.000 0.836 36 Q CB 1.409 30.148 28.738 0.002 0.000 1.414 36 Q HN 0.594 nan 8.270 nan 0.000 0.397 37 E N 2.969 123.171 120.200 0.004 0.000 2.046 37 E HA 0.242 4.591 4.350 -0.002 0.000 0.279 37 E C -0.744 175.859 176.600 0.005 0.000 0.989 37 E CA -0.524 55.879 56.400 0.005 0.000 0.798 37 E CB 0.452 30.156 29.700 0.006 0.000 1.086 37 E HN 0.322 nan 8.360 nan 0.000 0.399 38 I N 1.263 121.835 120.570 0.004 0.000 2.325 38 I HA 0.257 4.426 4.170 -0.002 0.000 0.291 38 I C 0.252 176.373 176.117 0.006 0.000 1.019 38 I CA -0.867 60.436 61.300 0.004 0.000 1.302 38 I CB 0.206 38.207 38.000 0.002 0.000 1.401 38 I HN 0.031 nan 8.210 nan 0.000 0.485 39 K N 3.608 124.012 120.400 0.008 0.000 2.102 39 K HA 0.481 4.799 4.320 -0.002 0.000 0.244 39 K C 0.621 177.226 176.600 0.008 0.000 1.021 39 K CA -0.283 56.009 56.287 0.009 0.000 0.913 39 K CB 0.914 33.421 32.500 0.012 0.000 1.062 39 K HN 0.697 nan 8.250 nan 0.000 0.485 40 T N 0.160 114.719 114.554 0.008 0.000 2.985 40 T HA 0.102 4.451 4.350 -0.002 0.000 0.254 40 T C 0.121 174.824 174.700 0.005 0.000 1.021 40 T CA -0.308 61.796 62.100 0.007 0.000 0.957 40 T CB 0.097 68.968 68.868 0.006 0.000 1.047 40 T HN 0.393 nan 8.240 nan 0.000 0.511 41 L N 1.338 122.563 121.223 0.005 0.000 4.001 41 L HA -0.174 4.165 4.340 -0.002 0.000 0.413 41 L C 0.929 177.788 176.870 -0.019 0.000 1.185 41 L CA 1.079 55.917 54.840 -0.004 0.000 0.963 41 L CB -1.817 40.244 42.059 0.003 0.000 1.976 41 L HN 0.434 nan 8.230 nan 0.000 0.939 42 E N -1.546 118.649 120.200 -0.008 0.000 2.714 42 E HA 0.107 4.456 4.350 -0.002 0.000 0.219 42 E C 1.323 177.927 176.600 0.007 0.000 0.979 42 E CA 0.065 56.461 56.400 -0.007 0.000 1.092 42 E CB 0.504 30.206 29.700 0.002 0.000 1.049 42 E HN 0.479 nan 8.360 nan 0.000 0.487 43 E N 0.625 120.832 120.200 0.012 0.000 2.076 43 E HA -0.091 4.258 4.350 -0.002 0.000 0.190 43 E C 0.399 177.027 176.600 0.047 0.000 0.979 43 E CA 1.004 57.420 56.400 0.027 0.000 0.807 43 E CB 0.194 29.910 29.700 0.028 0.000 0.761 43 E HN 0.185 nan 8.360 nan 0.000 0.454 44 D N 1.511 121.946 120.400 0.059 0.000 2.504 44 D HA -0.023 4.615 4.640 -0.002 0.000 0.243 44 D C 0.629 177.017 176.300 0.146 0.000 1.203 44 D CA 0.094 54.179 54.000 0.141 0.000 0.847 44 D CB -0.526 40.438 40.800 0.274 0.000 0.973 44 D HN 0.447 nan 8.370 nan 0.000 0.490 45 E N 0.655 120.899 120.200 0.074 0.000 4.456 45 E HA -0.105 4.244 4.350 -0.002 0.000 0.581 45 E C 0.561 177.214 176.600 0.088 0.000 0.549 45 E CA 0.276 56.714 56.400 0.063 0.000 3.939 45 E CB 0.337 30.062 29.700 0.043 0.000 2.250 45 E HN -0.126 nan 8.360 nan 0.000 0.300 46 E N -1.153 119.087 120.200 0.066 0.000 1.547 46 E HA -0.112 4.237 4.350 -0.002 0.000 0.237 46 E C -0.721 175.912 176.600 0.055 0.000 1.060 46 E CA 0.762 57.199 56.400 0.061 0.000 1.460 46 E CB -0.569 29.172 29.700 0.068 0.000 4.261 46 E HN 0.618 nan 8.360 nan 0.000 0.827 47 E N 1.850 122.088 120.200 0.063 0.000 2.442 47 E HA -0.201 4.148 4.350 -0.002 0.000 0.177 47 E C 0.788 177.436 176.600 0.080 0.000 1.505 47 E CA 0.501 56.941 56.400 0.067 0.000 0.662 47 E CB -1.384 28.343 29.700 0.045 0.000 1.117 47 E HN 0.300 nan 8.360 nan 0.000 0.375 48 L N 1.023 122.310 121.223 0.105 0.000 2.005 48 L HA 0.061 4.400 4.340 -0.002 0.000 0.207 48 L C 1.411 178.413 176.870 0.219 0.000 1.072 48 L CA 1.215 56.130 54.840 0.126 0.000 0.744 48 L CB -0.238 41.882 42.059 0.101 0.000 0.895 48 L HN 0.307 nan 8.230 nan 0.000 0.433 49 F N 0.607 120.597 119.950 0.066 0.000 2.532 49 F HA 0.565 5.091 4.527 -0.002 0.000 0.321 49 F C -0.215 175.660 175.800 0.125 0.000 1.089 49 F CA -1.193 56.869 58.000 0.103 0.000 0.926 49 F CB 1.494 40.586 39.000 0.153 0.000 1.168 49 F HN -0.218 nan 8.300 nan 0.000 0.459 50 K N 7.559 127.550 120.400 -0.681 0.000 2.619 50 K HA 0.568 4.887 4.320 -0.002 0.000 0.251 50 K C -2.080 174.145 176.600 -0.626 0.000 0.987 50 K CA -0.622 55.402 56.287 -0.438 0.000 0.844 50 K CB 1.562 33.945 32.500 -0.196 0.000 1.237 50 K HN 0.929 nan 8.250 nan 0.000 0.447 51 M N 3.794 123.178 119.600 -0.359 0.000 2.426 51 M HA 0.350 4.829 4.480 -0.002 0.000 0.289 51 M C -1.721 174.627 176.300 0.080 0.000 1.168 51 M CA -0.659 54.553 55.300 -0.147 0.000 0.933 51 M CB 1.795 34.312 32.600 -0.138 0.000 1.750 51 M HN 0.692 nan 8.290 nan 0.000 0.494 52 R N 3.300 123.848 120.500 0.081 0.000 2.441 52 R HA 0.910 5.249 4.340 -0.002 0.000 0.284 52 R C -1.113 175.229 176.300 0.070 0.000 1.070 52 R CA -0.004 56.132 56.100 0.059 0.000 1.047 52 R CB 1.187 31.502 30.300 0.024 0.000 1.016 52 R HN 0.772 nan 8.270 nan 0.000 0.477 53 A N 1.744 124.519 122.820 -0.074 0.000 2.566 53 A HA 0.441 4.760 4.320 -0.002 0.000 0.290 53 A C -1.572 175.887 177.584 -0.208 0.000 1.071 53 A CA -1.053 50.822 52.037 -0.269 0.000 0.658 53 A CB 1.278 19.730 19.000 -0.913 0.000 1.285 53 A HN 0.775 nan 8.150 nan 0.000 0.427 54 K N 0.682 120.971 120.400 -0.185 0.000 2.211 54 K HA 0.580 4.899 4.320 -0.002 0.000 0.275 54 K C -1.292 175.296 176.600 -0.020 0.000 1.024 54 K CA -0.527 55.702 56.287 -0.096 0.000 0.887 54 K CB 0.920 33.417 32.500 -0.004 0.000 1.084 54 K HN 0.631 nan 8.250 nan 0.000 0.463 55 L N 5.085 126.261 121.223 -0.079 0.000 2.322 55 L HA 0.565 4.903 4.340 -0.002 0.000 0.279 55 L C -1.599 175.249 176.870 -0.036 0.000 1.036 55 L CA -0.135 54.729 54.840 0.040 0.000 0.807 55 L CB 0.736 42.813 42.059 0.029 0.000 1.226 55 L HN 0.542 nan 8.230 nan 0.000 0.433 56 F N 3.644 123.550 119.950 -0.072 0.000 2.561 56 F HA 0.673 5.198 4.527 -0.002 0.000 0.321 56 F C 0.339 176.243 175.800 0.173 0.000 1.065 56 F CA -0.741 57.278 58.000 0.033 0.000 0.934 56 F CB 1.410 40.384 39.000 -0.042 0.000 1.215 56 F HN 0.333 nan 8.300 nan 0.000 0.471 57 R N 1.001 121.752 120.500 0.418 0.000 2.720 57 R HA 0.464 4.803 4.340 -0.002 0.000 0.272 57 R C -1.712 174.809 176.300 0.369 0.000 0.991 57 R CA -0.868 55.413 56.100 0.301 0.000 1.010 57 R CB 1.865 32.236 30.300 0.118 0.000 1.141 57 R HN 0.652 nan 8.270 nan 0.000 0.494 58 F N 1.659 121.582 119.950 -0.044 0.000 2.402 58 F HA 0.287 4.813 4.527 -0.001 0.000 0.355 58 F C 1.085 176.702 175.800 -0.306 0.000 1.123 58 F CA 0.467 58.199 58.000 -0.446 0.000 1.021 58 F CB 1.238 39.758 39.000 -0.800 0.000 1.160 58 F HN 0.867 nan 8.300 nan 0.000 0.451 59 A N 3.529 125.761 122.820 -0.980 0.000 2.186 59 A HA -0.381 3.938 4.320 -0.002 0.000 0.328 59 A C 1.442 178.863 177.584 -0.270 0.000 4.918 59 A CA 2.988 54.640 52.037 -0.642 0.000 1.011 59 A CB -1.817 16.677 19.000 -0.844 0.000 0.565 59 A HN 2.148 nan 8.150 nan 0.000 0.439 60 S N -3.224 112.384 115.700 -0.153 0.000 4.058 60 S HA -0.159 4.309 4.470 -0.002 0.000 0.631 60 S C -0.203 174.371 174.600 -0.043 0.000 1.839 60 S CA 1.563 59.734 58.200 -0.048 0.000 3.193 60 S CB -1.511 61.659 63.200 -0.051 0.000 0.279 60 S HN 2.268 nan 8.310 nan 0.000 0.898 61 E N 2.052 122.231 120.200 -0.035 0.000 2.261 61 E HA 0.458 4.807 4.350 -0.002 0.000 0.308 61 E C 0.171 176.745 176.600 -0.044 0.000 1.400 61 E CA 0.211 56.593 56.400 -0.029 0.000 1.542 61 E CB -0.735 28.955 29.700 -0.017 0.000 1.369 61 E HN 0.453 nan 8.360 nan 0.000 0.493 62 N N 1.160 119.821 118.700 -0.065 0.000 2.159 62 N HA 0.104 4.842 4.740 -0.002 0.000 0.217 62 N C -0.454 175.017 175.510 -0.065 0.000 1.223 62 N CA 0.231 53.237 53.050 -0.073 0.000 0.896 62 N CB 0.678 39.102 38.487 -0.107 0.000 1.064 62 N HN 0.212 nan 8.380 nan 0.000 0.518 63 D N -0.999 119.368 120.400 -0.055 0.000 2.921 63 D HA -0.178 4.461 4.640 -0.002 0.000 0.202 63 D C -0.975 175.293 176.300 -0.053 0.000 1.082 63 D CA 0.966 54.942 54.000 -0.040 0.000 1.014 63 D CB -0.620 40.163 40.800 -0.029 0.000 1.120 63 D HN 0.128 nan 8.370 nan 0.000 0.416 64 L N 0.314 121.485 121.223 -0.086 0.000 2.335 64 L HA 0.372 4.711 4.340 -0.002 0.000 0.268 64 L C -2.146 174.611 176.870 -0.189 0.000 1.037 64 L CA -1.630 53.148 54.840 -0.103 0.000 0.895 64 L CB 0.836 42.839 42.059 -0.092 0.000 1.266 64 L HN -0.260 nan 8.230 nan 0.000 0.439 65 P HA 0.023 nan 4.420 nan 0.000 0.248 65 P C -0.442 176.557 177.300 -0.502 0.000 1.254 65 P CA 0.592 63.490 63.100 -0.335 0.000 1.252 65 P CB 0.099 31.808 31.700 0.016 0.000 1.465 66 E N 0.999 120.767 120.200 -0.720 0.000 2.299 66 E HA 0.355 4.704 4.350 -0.002 0.000 0.265 66 E C -0.912 175.276 176.600 -0.686 0.000 0.911 66 E CA -0.771 55.335 56.400 -0.490 0.000 0.789 66 E CB 1.401 30.960 29.700 -0.235 0.000 1.246 66 E HN 0.274 nan 8.360 nan 0.000 0.427 67 W N 1.801 122.986 121.300 -0.191 0.000 2.291 67 W HA 0.306 4.964 4.660 -0.003 0.000 0.312 67 W C -0.069 176.492 176.519 0.070 0.000 1.061 67 W CA -0.537 56.794 57.345 -0.023 0.000 1.296 67 W CB 0.971 30.498 29.460 0.111 0.000 1.223 67 W HN 0.048 nan 8.180 nan 0.000 0.421 68 K N 2.948 123.499 120.400 0.251 0.000 2.183 68 K HA 0.206 4.525 4.320 -0.002 0.000 0.274 68 K C 0.091 176.738 176.600 0.078 0.000 1.009 68 K CA -0.746 55.611 56.287 0.117 0.000 0.888 68 K CB 1.369 33.874 32.500 0.008 0.000 1.078 68 K HN 0.407 nan 8.250 nan 0.000 0.459 69 E N 1.487 121.615 120.200 -0.120 0.000 2.437 69 E HA -0.106 4.243 4.350 -0.002 0.000 0.263 69 E C 0.697 177.144 176.600 -0.256 0.000 1.030 69 E CA 0.303 56.433 56.400 -0.451 0.000 0.934 69 E CB 0.728 30.171 29.700 -0.430 0.000 0.943 69 E HN 0.318 nan 8.360 nan 0.000 0.444 70 R N 0.778 121.108 120.500 -0.284 0.000 2.310 70 R HA 0.243 4.582 4.340 -0.002 0.000 0.199 70 R C -0.239 175.981 176.300 -0.134 0.000 0.891 70 R CA 0.812 56.832 56.100 -0.134 0.000 1.060 70 R CB 1.228 31.497 30.300 -0.052 0.000 1.188 70 R HN 0.570 nan 8.270 nan 0.000 0.607 71 G N -1.550 107.137 108.800 -0.188 0.000 2.355 71 G HA2 0.317 4.276 3.960 -0.002 0.000 0.296 71 G HA3 0.317 4.276 3.960 -0.002 0.000 0.296 71 G C -1.572 173.236 174.900 -0.152 0.000 1.507 71 G CA -0.573 44.443 45.100 -0.140 0.000 0.823 71 G HN -0.071 nan 8.290 nan 0.000 0.569 72 T N 0.255 114.741 114.554 -0.114 0.000 2.906 72 T HA 0.822 5.170 4.350 -0.002 0.000 0.302 72 T C 0.354 175.016 174.700 -0.063 0.000 1.002 72 T CA 0.258 62.300 62.100 -0.097 0.000 0.988 72 T CB 1.198 70.010 68.868 -0.094 0.000 0.972 72 T HN 1.764 nan 8.240 nan 0.000 0.447 73 G N 1.820 110.588 108.800 -0.053 0.000 2.427 73 G HA2 0.470 4.428 3.960 -0.002 0.000 0.306 73 G HA3 0.470 4.428 3.960 -0.002 0.000 0.306 73 G C -2.101 172.788 174.900 -0.018 0.000 1.280 73 G CA -0.839 44.242 45.100 -0.031 0.000 0.837 73 G HN 0.428 nan 8.290 nan 0.000 0.482 74 D N 0.865 121.262 120.400 -0.005 0.000 2.317 74 D HA 0.440 5.079 4.640 -0.002 0.000 0.252 74 D C 0.586 176.904 176.300 0.030 0.000 1.174 74 D CA 0.080 54.084 54.000 0.006 0.000 0.866 74 D CB 1.637 42.433 40.800 -0.006 0.000 1.127 74 D HN 0.260 nan 8.370 nan 0.000 0.467 75 V N 3.079 123.032 119.914 0.064 0.000 2.607 75 V HA 0.352 4.471 4.120 -0.002 0.000 0.289 75 V C 0.544 176.734 176.094 0.161 0.000 1.053 75 V CA -0.382 61.995 62.300 0.129 0.000 0.996 75 V CB 1.001 32.934 31.823 0.183 0.000 0.995 75 V HN 0.336 nan 8.190 nan 0.000 0.476 76 K N 3.746 124.261 120.400 0.190 0.000 2.464 76 K HA 0.657 4.975 4.320 -0.002 0.000 0.253 76 K C -1.655 175.089 176.600 0.239 0.000 0.933 76 K CA -0.726 55.673 56.287 0.187 0.000 0.801 76 K CB 2.565 35.122 32.500 0.095 0.000 1.271 76 K HN 0.457 nan 8.250 nan 0.000 0.430 77 L N 4.305 125.688 121.223 0.267 0.000 2.305 77 L HA 0.516 4.854 4.340 -0.002 0.000 0.284 77 L C -0.973 175.980 176.870 0.137 0.000 1.013 77 L CA -0.700 54.271 54.840 0.217 0.000 0.819 77 L CB 0.832 43.036 42.059 0.243 0.000 1.227 77 L HN 0.339 nan 8.230 nan 0.000 0.417 78 L N 4.000 125.285 121.223 0.104 0.000 2.365 78 L HA 0.600 4.938 4.340 -0.002 0.000 0.273 78 L C -0.435 176.489 176.870 0.091 0.000 1.000 78 L CA -0.694 54.197 54.840 0.086 0.000 0.819 78 L CB 2.167 44.267 42.059 0.067 0.000 1.284 78 L HN 0.504 nan 8.230 nan 0.000 0.418 79 K N 1.296 121.749 120.400 0.088 0.000 2.208 79 K HA 0.381 4.700 4.320 -0.002 0.000 0.247 79 K C -1.091 175.603 176.600 0.157 0.000 0.953 79 K CA -0.673 55.673 56.287 0.098 0.000 0.837 79 K CB 1.656 34.190 32.500 0.055 0.000 1.131 79 K HN 0.668 nan 8.250 nan 0.000 0.431 80 H N 3.471 122.566 119.070 0.042 0.000 2.552 80 H HA 0.127 4.682 4.556 -0.002 0.000 0.311 80 H C 0.394 175.733 175.328 0.019 0.000 1.071 80 H CA -0.352 55.720 56.048 0.039 0.000 1.307 80 H CB 1.111 30.903 29.762 0.049 0.000 1.416 80 H HN 0.650 nan 8.280 nan 0.000 0.464 81 K N 3.095 123.576 120.400 0.134 0.000 2.001 81 K HA -0.203 4.116 4.320 -0.002 0.000 0.214 81 K C 1.709 178.187 176.600 -0.202 0.000 1.050 81 K CA 1.553 57.827 56.287 -0.023 0.000 0.934 81 K CB 0.124 32.640 32.500 0.027 0.000 0.718 81 K HN 0.687 nan 8.250 nan 0.000 0.443 82 E N 1.510 121.413 120.200 -0.495 0.000 2.007 82 E HA -0.163 4.185 4.350 -0.002 0.000 0.203 82 E C 1.491 177.866 176.600 -0.376 0.000 1.020 82 E CA 1.532 57.634 56.400 -0.496 0.000 0.845 82 E CB -0.181 29.101 29.700 -0.697 0.000 0.779 82 E HN 0.313 nan 8.360 nan 0.000 0.466 83 K N -1.109 119.009 120.400 -0.471 0.000 3.013 83 K HA 0.250 4.569 4.320 -0.002 0.000 0.321 83 K C 1.699 178.249 176.600 -0.083 0.000 1.004 83 K CA 0.390 56.582 56.287 -0.159 0.000 1.441 83 K CB -0.063 32.425 32.500 -0.020 0.000 1.653 83 K HN 0.223 nan 8.250 nan 0.000 0.661 84 G N -0.504 108.284 108.800 -0.019 0.000 2.633 84 G HA2 0.222 4.181 3.960 -0.002 0.000 0.198 84 G HA3 0.222 4.181 3.960 -0.002 0.000 0.198 84 G C -0.178 174.734 174.900 0.019 0.000 1.198 84 G CA 0.258 45.352 45.100 -0.010 0.000 0.685 84 G HN 0.629 nan 8.290 nan 0.000 0.868 85 A N 0.455 123.270 122.820 -0.008 0.000 2.608 85 A HA 0.195 4.514 4.320 -0.002 0.000 0.247 85 A C -0.050 177.587 177.584 0.088 0.000 0.972 85 A CA 0.825 52.834 52.037 -0.047 0.000 0.838 85 A CB -0.451 18.447 19.000 -0.170 0.000 0.856 85 A HN 0.443 nan 8.150 nan 0.000 0.478 86 I N 2.813 123.439 120.570 0.092 0.000 2.498 86 I HA 0.579 4.748 4.170 -0.002 0.000 0.290 86 I C 0.378 176.635 176.117 0.233 0.000 1.032 86 I CA -0.642 60.731 61.300 0.122 0.000 1.073 86 I CB 2.011 40.014 38.000 0.006 0.000 1.251 86 I HN 0.984 nan 8.210 nan 0.000 0.426 87 R N 5.637 126.262 120.500 0.208 0.000 2.905 87 R HA 0.767 5.106 4.340 -0.002 0.000 0.260 87 R C -1.787 174.581 176.300 0.114 0.000 1.086 87 R CA -0.976 55.234 56.100 0.184 0.000 0.978 87 R CB 2.066 32.389 30.300 0.038 0.000 1.215 87 R HN 0.526 nan 8.270 nan 0.000 0.480 88 L N 1.824 123.087 121.223 0.066 0.000 2.307 88 L HA 0.561 4.900 4.340 -0.002 0.000 0.284 88 L C -1.511 175.328 176.870 -0.051 0.000 1.023 88 L CA -1.318 53.563 54.840 0.068 0.000 0.810 88 L CB 1.677 43.808 42.059 0.120 0.000 1.231 88 L HN 0.644 nan 8.230 nan 0.000 0.423 89 L N 5.826 127.072 121.223 0.039 0.000 2.491 89 L HA 0.520 4.859 4.340 -0.002 0.000 0.267 89 L C -1.237 175.663 176.870 0.050 0.000 0.971 89 L CA -0.007 54.843 54.840 0.017 0.000 0.857 89 L CB 1.606 43.674 42.059 0.016 0.000 1.226 89 L HN 0.670 nan 8.230 nan 0.000 0.408 90 M N 4.197 123.822 119.600 0.042 0.000 2.528 90 M HA 0.623 5.102 4.480 -0.002 0.000 0.321 90 M C -0.925 175.386 176.300 0.019 0.000 1.153 90 M CA -0.629 54.697 55.300 0.043 0.000 0.951 90 M CB 2.112 34.748 32.600 0.060 0.000 1.705 90 M HN 0.595 nan 8.290 nan 0.000 0.451 91 R N 1.908 122.413 120.500 0.008 0.000 2.686 91 R HA 0.541 4.879 4.340 -0.002 0.000 0.283 91 R C -1.133 175.158 176.300 -0.016 0.000 0.978 91 R CA -0.941 55.156 56.100 -0.005 0.000 0.897 91 R CB 2.478 32.776 30.300 -0.004 0.000 1.192 91 R HN 0.675 nan 8.270 nan 0.000 0.457 92 R N 0.977 121.462 120.500 -0.025 0.000 2.560 92 R HA 0.148 4.487 4.340 -0.002 0.000 0.270 92 R C -0.398 175.884 176.300 -0.031 0.000 1.074 92 R CA -0.747 55.332 56.100 -0.035 0.000 1.140 92 R CB 0.433 30.707 30.300 -0.044 0.000 1.073 92 R HN 0.445 nan 8.270 nan 0.000 0.527 93 D N 1.563 121.942 120.400 -0.034 0.000 2.378 93 D HA 0.007 4.646 4.640 -0.002 0.000 0.238 93 D C 0.885 177.169 176.300 -0.027 0.000 1.180 93 D CA 0.206 54.189 54.000 -0.028 0.000 0.895 93 D CB 0.668 41.450 40.800 -0.029 0.000 1.192 93 D HN 0.369 nan 8.370 nan 0.000 0.438 94 K N -0.642 119.745 120.400 -0.022 0.000 10.031 94 K HA -0.299 4.020 4.320 -0.002 0.000 0.514 94 K C 1.642 178.229 176.600 -0.022 0.000 0.374 94 K CA 2.443 58.717 56.287 -0.021 0.000 1.951 94 K CB -1.782 30.704 32.500 -0.023 0.000 0.736 94 K HN 0.499 nan 8.250 nan 0.000 1.121 95 T N -0.497 114.042 114.554 -0.025 0.000 2.904 95 T HA -0.008 4.341 4.350 -0.002 0.000 0.267 95 T C 0.792 175.478 174.700 -0.023 0.000 1.059 95 T CA 1.610 63.695 62.100 -0.026 0.000 1.137 95 T CB -0.097 68.752 68.868 -0.030 0.000 0.879 95 T HN 0.314 nan 8.240 nan 0.000 0.467 96 L N -0.353 120.857 121.223 -0.022 0.000 4.813 96 L HA -0.151 4.188 4.340 -0.002 0.000 0.434 96 L C 0.430 177.289 176.870 -0.019 0.000 1.106 96 L CA 0.874 55.703 54.840 -0.018 0.000 0.991 96 L CB -1.630 40.420 42.059 -0.015 0.000 2.005 96 L HN 0.298 nan 8.230 nan 0.000 0.817 97 K N 0.364 120.749 120.400 -0.025 0.000 2.355 97 K HA 0.335 4.654 4.320 -0.002 0.000 0.270 97 K C 0.671 177.257 176.600 -0.024 0.000 1.003 97 K CA -0.427 55.844 56.287 -0.027 0.000 0.957 97 K CB 0.569 33.049 32.500 -0.034 0.000 0.939 97 K HN 0.157 nan 8.250 nan 0.000 0.482 98 I N 2.351 122.907 120.570 -0.023 0.000 2.533 98 I HA -0.086 4.083 4.170 -0.002 0.000 0.284 98 I C 1.352 177.461 176.117 -0.013 0.000 1.109 98 I CA -0.162 61.129 61.300 -0.014 0.000 1.412 98 I CB 0.307 38.300 38.000 -0.012 0.000 1.396 98 I HN 0.692 nan 8.210 nan 0.000 0.543 99 C N 3.793 123.092 119.300 -0.002 0.000 3.104 99 C HA 0.802 5.261 4.460 -0.002 0.000 0.284 99 C C 0.531 175.544 174.990 0.038 0.000 1.326 99 C CA -0.370 58.650 59.018 0.003 0.000 1.725 99 C CB -1.176 26.556 27.740 -0.014 0.000 2.156 99 C HN 0.817 nan 8.230 nan 0.000 0.638 100 A N 1.304 124.153 122.820 0.047 0.000 2.572 100 A HA 0.634 4.953 4.320 -0.002 0.000 0.303 100 A C -1.323 176.263 177.584 0.002 0.000 1.059 100 A CA -0.007 52.075 52.037 0.076 0.000 0.788 100 A CB 0.220 19.296 19.000 0.127 0.000 1.282 100 A HN 0.433 nan 8.150 nan 0.000 0.397 101 N N 1.333 120.025 118.700 -0.013 0.000 2.969 101 N HA 0.475 5.214 4.740 -0.002 0.000 0.230 101 N C -1.191 174.319 175.510 -0.000 0.000 1.397 101 N CA -0.165 52.856 53.050 -0.050 0.000 0.762 101 N CB 0.395 38.908 38.487 0.043 0.000 1.495 101 N HN 1.024 nan 8.380 nan 0.000 0.583 102 H N -0.407 118.723 119.070 0.102 0.000 2.985 102 H HA 0.538 5.093 4.556 -0.002 0.000 0.360 102 H C -1.284 174.084 175.328 0.067 0.000 1.221 102 H CA -0.744 55.346 56.048 0.070 0.000 1.121 102 H CB 0.181 30.067 29.762 0.206 0.000 1.854 102 H HN 0.050 nan 8.280 nan 0.000 0.551 103 Y N 0.299 120.800 120.300 0.334 0.000 2.300 103 Y HA 0.325 4.874 4.550 -0.002 0.000 0.328 103 Y C 0.607 176.662 175.900 0.258 0.000 1.270 103 Y CA -0.746 57.485 58.100 0.219 0.000 1.352 103 Y CB 0.719 39.253 38.460 0.123 0.000 1.286 103 Y HN 0.510 nan 8.280 nan 0.000 0.536 104 I N 2.523 123.292 120.570 0.332 0.000 2.315 104 I HA 0.234 4.403 4.170 -0.002 0.000 0.291 104 I C 0.225 176.389 176.117 0.078 0.000 1.006 104 I CA -0.518 60.868 61.300 0.143 0.000 1.265 104 I CB 0.766 38.699 38.000 -0.111 0.000 1.387 104 I HN 0.616 nan 8.210 nan 0.000 0.475 105 T N 2.550 117.158 114.554 0.090 0.000 2.923 105 T HA 0.421 4.770 4.350 -0.002 0.000 0.281 105 T C -2.012 172.702 174.700 0.024 0.000 0.995 105 T CA -1.868 60.272 62.100 0.066 0.000 0.985 105 T CB 1.767 70.714 68.868 0.130 0.000 1.114 105 T HN 0.214 nan 8.240 nan 0.000 0.548 106 P HA 0.020 nan 4.420 nan 0.000 0.214 106 P C 0.609 177.922 177.300 0.022 0.000 1.163 106 P CA 0.807 63.909 63.100 0.004 0.000 0.883 106 P CB -0.058 31.647 31.700 0.007 0.000 0.788 107 M N -0.226 119.407 119.600 0.055 0.000 3.436 107 M HA 0.241 4.719 4.480 -0.002 0.000 0.240 107 M C -0.161 176.178 176.300 0.064 0.000 1.469 107 M CA 0.590 55.929 55.300 0.064 0.000 1.622 107 M CB -1.119 31.540 32.600 0.097 0.000 1.098 107 M HN -0.081 nan 8.290 nan 0.000 0.568 108 M N 2.030 121.669 119.600 0.066 0.000 2.534 108 M HA 0.540 5.018 4.480 -0.002 0.000 0.280 108 M C -1.860 174.518 176.300 0.129 0.000 1.217 108 M CA -0.342 55.025 55.300 0.112 0.000 0.893 108 M CB 2.210 34.898 32.600 0.147 0.000 1.730 108 M HN 0.414 nan 8.290 nan 0.000 0.483 109 E N 3.317 123.603 120.200 0.143 0.000 2.411 109 E HA 0.310 4.659 4.350 -0.002 0.000 0.279 109 E C -2.261 174.312 176.600 -0.044 0.000 1.132 109 E CA -0.781 55.665 56.400 0.076 0.000 0.876 109 E CB 0.901 30.619 29.700 0.030 0.000 1.335 109 E HN 0.772 nan 8.360 nan 0.000 0.436 110 L N 1.119 122.217 121.223 -0.209 0.000 2.275 110 L HA 0.511 4.850 4.340 -0.002 0.000 0.288 110 L C 0.076 176.972 176.870 0.044 0.000 1.046 110 L CA -0.634 54.085 54.840 -0.201 0.000 0.805 110 L CB 0.755 42.375 42.059 -0.732 0.000 1.193 110 L HN 0.348 nan 8.230 nan 0.000 0.426 111 K N 4.370 124.929 120.400 0.266 0.000 2.450 111 K HA 0.439 4.758 4.320 -0.002 0.000 0.257 111 K C -2.558 174.269 176.600 0.378 0.000 0.953 111 K CA -1.991 54.462 56.287 0.278 0.000 0.844 111 K CB 1.560 34.165 32.500 0.176 0.000 1.103 111 K HN 0.197 nan 8.250 nan 0.000 0.429 112 P HA -0.143 nan 4.420 nan 0.000 0.264 112 P C -0.377 176.959 177.300 0.060 0.000 1.173 112 P CA 0.164 63.369 63.100 0.175 0.000 0.761 112 P CB 0.356 32.127 31.700 0.118 0.000 0.794 113 N N 2.705 121.367 118.700 -0.064 0.000 3.193 113 N HA 0.235 4.974 4.740 -0.002 0.000 0.312 113 N C 0.909 176.386 175.510 -0.056 0.000 1.261 113 N CA 0.726 53.730 53.050 -0.076 0.000 1.208 113 N CB -1.049 37.308 38.487 -0.216 0.000 1.471 113 N HN 0.465 nan 8.380 nan 0.000 0.548 114 A N 0.368 123.184 122.820 -0.006 0.000 5.078 114 A HA -0.252 4.066 4.320 -0.002 0.000 0.342 114 A C 1.149 178.714 177.584 -0.030 0.000 1.749 114 A CA 1.385 53.421 52.037 -0.001 0.000 0.700 114 A CB -2.117 16.892 19.000 0.015 0.000 1.446 114 A HN 0.706 nan 8.150 nan 0.000 0.395 115 G N -1.286 107.489 108.800 -0.042 0.000 2.539 115 G HA2 0.583 4.542 3.960 -0.002 0.000 0.258 115 G HA3 0.583 4.542 3.960 -0.002 0.000 0.258 115 G C 0.412 175.250 174.900 -0.102 0.000 1.202 115 G CA 1.553 46.618 45.100 -0.058 0.000 0.851 115 G HN 2.584 nan 8.290 nan 0.000 0.556 116 S N -0.625 115.012 115.700 -0.105 0.000 3.349 116 S HA -0.185 4.284 4.470 -0.002 0.000 0.854 116 S C 0.518 174.996 174.600 -0.203 0.000 1.140 116 S CA 0.849 58.961 58.200 -0.147 0.000 1.044 116 S CB -0.251 62.842 63.200 -0.178 0.000 0.716 116 S HN 1.282 nan 8.310 nan 0.000 0.271 117 D N 2.406 122.664 120.400 -0.236 0.000 2.500 117 D HA 0.123 4.762 4.640 -0.002 0.000 0.217 117 D C 1.046 177.022 176.300 -0.540 0.000 1.159 117 D CA -0.256 53.525 54.000 -0.366 0.000 0.828 117 D CB -0.084 40.597 40.800 -0.198 0.000 1.039 117 D HN 0.570 nan 8.370 nan 0.000 0.512 118 R N 0.847 121.137 120.500 -0.349 0.000 2.323 118 R HA 0.382 4.721 4.340 -0.002 0.000 0.198 118 R C 0.683 176.778 176.300 -0.342 0.000 0.988 118 R CA 0.523 56.478 56.100 -0.241 0.000 1.041 118 R CB 0.336 30.577 30.300 -0.099 0.000 0.926 118 R HN 0.158 nan 8.270 nan 0.000 0.476 119 A N 0.055 122.500 122.820 -0.625 0.000 2.498 119 A HA 0.709 5.028 4.320 -0.002 0.000 0.298 119 A C -1.799 175.358 177.584 -0.711 0.000 1.075 119 A CA -0.831 50.856 52.037 -0.583 0.000 0.714 119 A CB 0.942 19.691 19.000 -0.420 0.000 1.299 119 A HN 0.275 nan 8.150 nan 0.000 0.407 120 W N 0.581 121.950 121.300 0.115 0.000 3.033 120 W HA 0.615 5.274 4.660 -0.002 0.000 0.336 120 W C -0.096 176.571 176.519 0.247 0.000 1.173 120 W CA -0.867 56.575 57.345 0.161 0.000 1.185 120 W CB 1.609 31.187 29.460 0.197 0.000 1.425 120 W HN 0.768 nan 8.180 nan 0.000 0.536 121 V N -0.011 120.180 119.914 0.462 0.000 3.234 121 V HA 1.004 5.123 4.120 -0.002 0.000 0.317 121 V C -1.143 175.299 176.094 0.578 0.000 1.147 121 V CA -1.135 61.386 62.300 0.369 0.000 1.037 121 V CB 1.832 33.786 31.823 0.218 0.000 1.148 121 V HN 1.056 nan 8.190 nan 0.000 0.455 122 W N -0.067 121.294 121.300 0.102 0.000 3.138 122 W HA 0.502 5.161 4.660 -0.001 0.000 0.332 122 W C -1.949 174.583 176.519 0.021 0.000 1.090 122 W CA -0.626 56.743 57.345 0.041 0.000 1.091 122 W CB 0.560 30.020 29.460 0.001 0.000 1.445 122 W HN 0.930 nan 8.180 nan 0.000 0.559 123 N N 0.231 119.037 118.700 0.177 0.000 2.384 123 N HA 0.775 5.514 4.740 -0.002 0.000 0.301 123 N C -1.445 174.062 175.510 -0.004 0.000 1.133 123 N CA -0.476 52.561 53.050 -0.023 0.000 0.853 123 N CB 1.890 40.340 38.487 -0.061 0.000 1.241 123 N HN 0.495 nan 8.380 nan 0.000 0.502 124 T N 1.564 116.041 114.554 -0.127 0.000 2.949 124 T HA 0.214 4.563 4.350 -0.002 0.000 0.300 124 T C 0.406 175.059 174.700 -0.079 0.000 0.988 124 T CA -0.541 61.471 62.100 -0.148 0.000 0.993 124 T CB 0.974 69.677 68.868 -0.274 0.000 0.984 124 T HN 0.507 nan 8.240 nan 0.000 0.442 125 H N 1.616 120.723 119.070 0.061 0.000 2.489 125 H HA 0.193 4.748 4.556 -0.002 0.000 0.295 125 H C 0.982 176.358 175.328 0.079 0.000 1.082 125 H CA 0.860 56.947 56.048 0.065 0.000 1.295 125 H CB 0.313 30.116 29.762 0.068 0.000 1.380 125 H HN 0.690 nan 8.280 nan 0.000 0.548 126 A N 1.050 123.991 122.820 0.202 0.000 2.541 126 A HA 0.272 4.591 4.320 -0.002 0.000 0.285 126 A C -1.292 176.431 177.584 0.231 0.000 1.058 126 A CA -0.764 51.390 52.037 0.194 0.000 0.886 126 A CB 1.273 20.381 19.000 0.180 0.000 1.411 126 A HN 0.107 nan 8.150 nan 0.000 0.403 127 D N 0.614 121.162 120.400 0.247 0.000 2.332 127 D HA 0.661 5.299 4.640 -0.002 0.000 0.252 127 D C -0.480 176.038 176.300 0.364 0.000 1.050 127 D CA -0.059 54.139 54.000 0.330 0.000 0.970 127 D CB 0.790 41.766 40.800 0.294 0.000 1.141 127 D HN 0.263 nan 8.370 nan 0.000 0.485 128 F N 1.306 121.312 119.950 0.094 0.000 2.777 128 F HA 0.443 4.969 4.527 -0.002 0.000 0.361 128 F C 1.098 176.913 175.800 0.025 0.000 1.254 128 F CA -0.325 57.700 58.000 0.043 0.000 1.181 128 F CB 0.099 39.105 39.000 0.009 0.000 1.082 128 F HN 0.455 nan 8.300 nan 0.000 0.510 129 A N -0.673 122.181 122.820 0.056 0.000 1.969 129 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 129 A C 1.482 178.995 177.584 -0.119 0.000 1.169 129 A CA 1.854 53.882 52.037 -0.015 0.000 0.635 129 A CB -0.239 18.776 19.000 0.025 0.000 0.810 129 A HN 0.298 nan 8.150 nan 0.000 0.445 130 D N -0.217 120.082 120.400 -0.169 0.000 2.463 130 D HA 0.185 4.823 4.640 -0.002 0.000 0.224 130 D C -0.360 175.710 176.300 -0.384 0.000 1.174 130 D CA 0.019 53.897 54.000 -0.203 0.000 0.829 130 D CB -0.131 40.599 40.800 -0.116 0.000 0.993 130 D HN 0.548 nan 8.370 nan 0.000 0.497 131 E N -0.272 119.469 120.200 -0.764 0.000 2.539 131 E HA -0.228 4.121 4.350 -0.002 0.000 0.253 131 E C -0.430 175.527 176.600 -1.071 0.000 1.145 131 E CA 0.328 55.847 56.400 -1.469 0.000 0.738 131 E CB -1.659 27.643 29.700 -0.664 0.000 1.308 131 E HN 0.224 nan 8.360 nan 0.000 0.409 132 C N 0.098 119.035 119.300 -0.605 0.000 2.516 132 C HA 0.307 4.766 4.460 -0.002 0.000 0.338 132 C C -2.501 172.604 174.990 0.191 0.000 1.132 132 C CA -1.862 57.133 59.018 -0.039 0.000 1.310 132 C CB 1.038 28.752 27.740 -0.043 0.000 1.898 132 C HN 0.011 nan 8.230 nan 0.000 0.452 133 P HA 0.108 nan 4.420 nan 0.000 0.256 133 P C -0.856 176.559 177.300 0.191 0.000 1.189 133 P CA 0.868 64.162 63.100 0.323 0.000 0.808 133 P CB -0.040 31.795 31.700 0.225 0.000 0.793 134 K N 4.837 125.345 120.400 0.179 0.000 2.427 134 K HA 0.404 4.723 4.320 -0.002 0.000 0.252 134 K C -2.804 173.866 176.600 0.115 0.000 0.931 134 K CA -2.346 54.013 56.287 0.121 0.000 0.793 134 K CB 2.086 34.638 32.500 0.088 0.000 1.211 134 K HN 0.075 nan 8.250 nan 0.000 0.426 135 P HA 0.125 nan 4.420 nan 0.000 0.273 135 P C -1.139 176.192 177.300 0.052 0.000 1.319 135 P CA 0.013 63.162 63.100 0.081 0.000 0.885 135 P CB 0.493 32.240 31.700 0.078 0.000 1.015 136 E N 2.358 122.581 120.200 0.037 0.000 2.183 136 E HA 0.460 4.808 4.350 -0.002 0.000 0.271 136 E C -1.096 175.466 176.600 -0.063 0.000 0.919 136 E CA -0.694 55.713 56.400 0.011 0.000 0.781 136 E CB 1.011 30.736 29.700 0.042 0.000 1.140 136 E HN 0.255 nan 8.360 nan 0.000 0.402 137 L N 6.093 127.286 121.223 -0.050 0.000 2.335 137 L HA 0.414 4.752 4.340 -0.002 0.000 0.268 137 L C -1.129 175.707 176.870 -0.056 0.000 1.037 137 L CA -0.354 54.424 54.840 -0.103 0.000 0.895 137 L CB 0.033 42.033 42.059 -0.097 0.000 1.266 137 L HN 0.524 nan 8.230 nan 0.000 0.439 138 L N 4.024 125.033 121.223 -0.357 0.000 2.642 138 L HA 0.848 5.186 4.340 -0.002 0.000 0.229 138 L C 0.143 176.808 176.870 -0.341 0.000 1.179 138 L CA -0.661 53.927 54.840 -0.419 0.000 0.834 138 L CB 0.786 42.249 42.059 -0.994 0.000 1.515 138 L HN 0.657 nan 8.230 nan 0.000 0.512 139 A N 0.943 123.529 122.820 -0.391 0.000 2.549 139 A HA 0.489 4.807 4.320 -0.002 0.000 0.306 139 A C -1.408 176.140 177.584 -0.060 0.000 1.053 139 A CA -0.366 51.526 52.037 -0.240 0.000 0.892 139 A CB 0.646 19.230 19.000 -0.693 0.000 1.329 139 A HN 0.580 nan 8.150 nan 0.000 0.388 140 I N 2.166 122.851 120.570 0.193 0.000 2.603 140 I HA 0.823 4.992 4.170 -0.002 0.000 0.300 140 I C -0.212 175.797 176.117 -0.179 0.000 1.017 140 I CA -0.975 60.357 61.300 0.054 0.000 1.098 140 I CB 1.464 39.524 38.000 0.100 0.000 1.279 140 I HN 0.819 nan 8.210 nan 0.000 0.437 141 R N 6.160 126.459 120.500 -0.336 0.000 2.621 141 R HA 0.521 4.859 4.340 -0.002 0.000 0.292 141 R C -2.109 173.919 176.300 -0.453 0.000 0.969 141 R CA -0.432 55.470 56.100 -0.331 0.000 0.887 141 R CB 1.423 31.582 30.300 -0.234 0.000 1.180 141 R HN 0.523 nan 8.270 nan 0.000 0.450 142 F N 2.694 122.610 119.950 -0.058 0.000 2.541 142 F HA 0.289 4.815 4.527 -0.002 0.000 0.331 142 F C 1.274 177.065 175.800 -0.015 0.000 1.057 142 F CA -0.964 57.029 58.000 -0.012 0.000 0.975 142 F CB 0.887 39.910 39.000 0.038 0.000 1.246 142 F HN 0.429 nan 8.300 nan 0.000 0.484 143 L N 1.394 122.744 121.223 0.212 0.000 1.971 143 L HA -0.117 4.221 4.340 -0.002 0.000 0.215 143 L C 0.296 177.221 176.870 0.093 0.000 1.072 143 L CA 2.008 56.916 54.840 0.113 0.000 0.758 143 L CB -0.593 41.527 42.059 0.102 0.000 0.889 143 L HN 0.485 nan 8.230 nan 0.000 0.433 144 N N -1.386 117.383 118.700 0.114 0.000 2.314 144 N HA 0.344 5.082 4.740 -0.002 0.000 0.304 144 N C 0.766 176.323 175.510 0.078 0.000 1.073 144 N CA 0.365 53.460 53.050 0.074 0.000 0.822 144 N CB 1.715 40.238 38.487 0.061 0.000 1.280 144 N HN 0.217 nan 8.380 nan 0.000 0.489 145 A N 1.758 124.603 122.820 0.040 0.000 1.986 145 A HA -0.254 4.065 4.320 -0.002 0.000 0.220 145 A C 1.633 179.258 177.584 0.070 0.000 1.171 145 A CA 1.880 53.933 52.037 0.026 0.000 0.640 145 A CB -0.402 18.595 19.000 -0.005 0.000 0.811 145 A HN 0.784 nan 8.150 nan 0.000 0.451 146 E N 0.207 120.445 120.200 0.064 0.000 2.274 146 E HA -0.095 4.254 4.350 -0.002 0.000 0.194 146 E C 1.490 178.130 176.600 0.067 0.000 0.996 146 E CA 1.095 57.537 56.400 0.069 0.000 0.840 146 E CB -0.556 29.174 29.700 0.051 0.000 0.772 146 E HN 0.557 nan 8.360 nan 0.000 0.491 147 N N 0.775 119.508 118.700 0.056 0.000 2.270 147 N HA -0.012 4.727 4.740 -0.002 0.000 0.181 147 N C 1.667 177.098 175.510 -0.133 0.000 1.016 147 N CA 1.377 54.428 53.050 0.002 0.000 0.870 147 N CB -0.150 38.357 38.487 0.033 0.000 0.979 147 N HN 0.358 nan 8.380 nan 0.000 0.431 148 A N 1.246 124.074 122.820 0.013 0.000 1.933 148 A HA -0.138 4.180 4.320 -0.002 0.000 0.218 148 A C 2.176 180.043 177.584 0.472 0.000 1.175 148 A CA 1.091 53.314 52.037 0.309 0.000 0.628 148 A CB -0.268 18.965 19.000 0.390 0.000 0.814 148 A HN 0.178 nan 8.150 nan 0.000 0.444 149 Q N 0.118 120.099 119.800 0.302 0.000 2.046 149 Q HA -0.125 4.214 4.340 -0.002 0.000 0.200 149 Q C 1.914 177.884 176.000 -0.050 0.000 0.975 149 Q CA 1.671 57.558 55.803 0.141 0.000 0.836 149 Q CB -0.442 28.364 28.738 0.114 0.000 0.896 149 Q HN 0.729 nan 8.270 nan 0.000 0.428 150 K N -0.253 120.125 120.400 -0.037 0.000 2.286 150 K HA -0.157 4.162 4.320 -0.002 0.000 0.203 150 K C 1.869 178.239 176.600 -0.383 0.000 1.045 150 K CA 1.095 57.326 56.287 -0.094 0.000 0.935 150 K CB -0.198 32.342 32.500 0.066 0.000 0.737 150 K HN 0.086 nan 8.250 nan 0.000 0.460 151 F N 1.955 121.559 119.950 -0.576 0.000 2.123 151 F HA -0.022 4.504 4.527 -0.002 0.000 0.289 151 F C 2.248 177.704 175.800 -0.572 0.000 1.099 151 F CA 1.115 58.594 58.000 -0.868 0.000 1.234 151 F CB -0.221 38.395 39.000 -0.639 0.000 1.034 151 F HN -0.255 nan 8.300 nan 0.000 0.479 152 K N -0.331 119.669 120.400 -0.668 0.000 2.063 152 K HA -0.228 4.091 4.320 -0.002 0.000 0.208 152 K C 2.250 178.512 176.600 -0.563 0.000 1.048 152 K CA 1.939 57.710 56.287 -0.860 0.000 0.928 152 K CB -0.680 31.178 32.500 -1.069 0.000 0.713 152 K HN 0.409 nan 8.250 nan 0.000 0.442 153 T N 0.466 114.769 114.554 -0.419 0.000 2.622 153 T HA -0.176 4.172 4.350 -0.002 0.000 0.266 153 T C 1.854 176.356 174.700 -0.330 0.000 1.047 153 T CA 2.037 63.956 62.100 -0.301 0.000 1.159 153 T CB -0.135 68.608 68.868 -0.207 0.000 0.863 153 T HN 0.169 nan 8.240 nan 0.000 0.422 154 K N -0.176 119.972 120.400 -0.420 0.000 2.147 154 K HA 0.070 4.389 4.320 -0.002 0.000 0.205 154 K C 1.807 178.153 176.600 -0.423 0.000 1.049 154 K CA 1.051 57.103 56.287 -0.393 0.000 0.936 154 K CB -0.657 31.543 32.500 -0.501 0.000 0.722 154 K HN 0.503 nan 8.250 nan 0.000 0.446 155 F N 0.651 120.163 119.950 -0.731 0.000 2.206 155 F HA -0.063 4.463 4.527 -0.002 0.000 0.298 155 F C 2.072 177.585 175.800 -0.478 0.000 1.090 155 F CA 1.225 58.796 58.000 -0.715 0.000 1.323 155 F CB 0.058 38.363 39.000 -1.158 0.000 1.028 155 F HN 0.054 nan 8.300 nan 0.000 0.492 156 E N 1.006 121.027 120.200 -0.299 0.000 2.046 156 E HA -0.222 4.127 4.350 -0.002 0.000 0.190 156 E C 1.875 178.327 176.600 -0.247 0.000 0.982 156 E CA 1.683 57.939 56.400 -0.240 0.000 0.800 156 E CB -0.506 29.072 29.700 -0.203 0.000 0.756 156 E HN 0.646 nan 8.360 nan 0.000 0.449 157 E N -1.082 118.980 120.200 -0.230 0.000 2.526 157 E HA -0.090 4.259 4.350 -0.002 0.000 0.198 157 E C 1.464 177.946 176.600 -0.197 0.000 1.091 157 E CA 0.559 56.851 56.400 -0.181 0.000 0.880 157 E CB -0.243 29.369 29.700 -0.147 0.000 0.873 157 E HN 0.213 nan 8.360 nan 0.000 0.527 158 C N 0.170 119.300 119.300 -0.284 0.000 2.820 158 C HA 0.248 4.707 4.460 -0.002 0.000 0.323 158 C C 2.382 177.170 174.990 -0.335 0.000 1.279 158 C CA -0.096 58.743 59.018 -0.298 0.000 1.790 158 C CB -0.331 27.182 27.740 -0.378 0.000 2.328 158 C HN 0.439 nan 8.230 nan 0.000 0.579 159 R N 1.538 121.796 120.500 -0.403 0.000 2.161 159 R HA 0.009 4.348 4.340 -0.002 0.000 0.213 159 R C 2.074 178.258 176.300 -0.193 0.000 1.055 159 R CA 1.109 57.008 56.100 -0.335 0.000 0.996 159 R CB -0.505 29.592 30.300 -0.338 0.000 0.901 159 R HN 0.544 nan 8.270 nan 0.000 0.456 160 K N 0.918 121.213 120.400 -0.174 0.000 2.025 160 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 160 K C 1.720 178.257 176.600 -0.105 0.000 1.049 160 K CA 1.465 57.680 56.287 -0.120 0.000 0.933 160 K CB -0.125 32.308 32.500 -0.111 0.000 0.714 160 K HN 0.132 nan 8.250 nan 0.000 0.438 161 E N 0.235 120.366 120.200 -0.115 0.000 2.393 161 E HA -0.170 4.179 4.350 -0.002 0.000 0.201 161 E C 1.570 178.119 176.600 -0.085 0.000 1.025 161 E CA 0.857 57.202 56.400 -0.092 0.000 0.856 161 E CB 0.054 29.698 29.700 -0.092 0.000 0.771 161 E HN 0.414 nan 8.360 nan 0.000 0.526 162 I N -0.642 119.869 120.570 -0.098 0.000 3.339 162 I HA -0.054 4.114 4.170 -0.002 0.000 0.285 162 I C 2.300 178.375 176.117 -0.069 0.000 1.201 162 I CA 0.254 61.503 61.300 -0.086 0.000 1.434 162 I CB 0.030 37.971 38.000 -0.098 0.000 1.152 162 I HN 0.056 nan 8.210 nan 0.000 0.443 163 E N 1.649 121.809 120.200 -0.068 0.000 2.107 163 E HA -0.187 4.161 4.350 -0.002 0.000 0.191 163 E C 1.864 178.437 176.600 -0.046 0.000 0.982 163 E CA 0.962 57.331 56.400 -0.050 0.000 0.809 163 E CB 0.184 29.856 29.700 -0.047 0.000 0.756 163 E HN 0.408 nan 8.360 nan 0.000 0.459 164 E N 0.673 120.842 120.200 -0.052 0.000 2.085 164 E HA -0.243 4.106 4.350 -0.002 0.000 0.194 164 E C 2.142 178.716 176.600 -0.043 0.000 0.994 164 E CA 0.743 57.115 56.400 -0.045 0.000 0.801 164 E CB -0.173 29.498 29.700 -0.048 0.000 0.743 164 E HN 0.191 nan 8.360 nan 0.000 0.453 165 R N 1.724 122.195 120.500 -0.049 0.000 2.256 165 R HA -0.160 4.178 4.340 -0.002 0.000 0.216 165 R C 1.003 177.278 176.300 -0.042 0.000 1.080 165 R CA 1.372 57.444 56.100 -0.048 0.000 0.848 165 R CB -0.598 29.668 30.300 -0.057 0.000 0.794 165 R HN 0.069 nan 8.270 nan 0.000 0.438 166 E N 2.976 123.150 120.200 -0.042 0.000 3.288 166 E HA -0.176 4.172 4.350 -0.002 0.000 0.237 166 E C -0.714 175.869 176.600 -0.029 0.000 0.958 166 E CA 0.583 56.962 56.400 -0.035 0.000 0.947 166 E CB 0.040 29.722 29.700 -0.031 0.000 0.896 166 E HN 0.210 nan 8.360 nan 0.000 0.566 167 K N 0.000 120.383 120.400 -0.028 0.000 2.780 167 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 167 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 167 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543