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 2yzi_1_B DATA FIRST_RESID 5 DATA SEQUENCE DXKAPIKVYX TKKLLGVKPS TSVQEASRLX XEFDVGSLVV INDDGNVVGF DATA SEQUENCE FTKSDIIRRV IVPGLPYDIP VERIXTRNLI TANVNTPLGE VLRKXAEHRI DATA SEQUENCE KHILIEEEGK IVGIFTLSDL LEASRRRLET AISAE 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.355 176.300 0.092 0.000 2.045 5 D CA 0.000 54.066 54.000 0.110 0.000 0.868 5 D CB 0.000 40.872 40.800 0.120 0.000 0.688 8 A N 3.759 126.617 122.820 0.064 0.000 2.445 8 A HA 0.311 4.630 4.320 -0.001 0.000 0.242 8 A C -2.349 175.249 177.584 0.023 0.000 1.075 8 A CA -0.732 51.327 52.037 0.037 0.000 0.777 8 A CB -0.443 18.579 19.000 0.036 0.000 1.013 8 A HN -0.037 nan 8.150 nan 0.000 0.493 9 P HA -0.001 nan 4.420 nan 0.000 0.268 9 P C 0.678 177.928 177.300 -0.084 0.000 1.205 9 P CA -0.151 62.914 63.100 -0.059 0.000 0.771 9 P CB 0.628 32.285 31.700 -0.072 0.000 0.858 10 I N 3.679 124.208 120.570 -0.068 0.000 2.530 10 I HA -0.256 3.913 4.170 -0.001 0.000 0.257 10 I C 2.212 178.270 176.117 -0.099 0.000 1.179 10 I CA 1.450 62.695 61.300 -0.092 0.000 1.440 10 I CB -0.684 37.221 38.000 -0.158 0.000 1.087 10 I HN 0.392 nan 8.210 nan 0.000 0.440 11 K N -0.032 120.308 120.400 -0.099 0.000 2.360 11 K HA -0.126 4.193 4.320 -0.001 0.000 0.201 11 K C 1.686 178.206 176.600 -0.134 0.000 1.046 11 K CA 1.659 57.895 56.287 -0.085 0.000 0.945 11 K CB -0.889 31.569 32.500 -0.071 0.000 0.750 11 K HN 0.409 nan 8.250 nan 0.000 0.464 12 V N -1.851 117.893 119.914 -0.284 0.000 3.235 12 V HA 0.086 4.206 4.120 -0.001 0.000 0.259 12 V C 0.390 176.234 176.094 -0.417 0.000 1.133 12 V CA -0.060 61.993 62.300 -0.413 0.000 1.128 12 V CB -0.794 30.655 31.823 -0.623 0.000 0.757 12 V HN 0.141 nan 8.190 nan 0.000 0.469 16 K N 0.819 121.240 120.400 0.036 0.000 2.361 16 K HA 0.167 4.486 4.320 -0.001 0.000 0.194 16 K C 0.973 177.574 176.600 0.003 0.000 1.032 16 K CA -0.010 56.287 56.287 0.016 0.000 1.048 16 K CB 0.077 32.581 32.500 0.006 0.000 0.842 16 K HN 0.495 nan 8.250 nan 0.000 0.526 17 K N 2.353 122.758 120.400 0.009 0.000 2.086 17 K HA -0.070 4.249 4.320 -0.001 0.000 0.215 17 K C -0.777 175.812 176.600 -0.018 0.000 1.207 17 K CA 0.034 56.315 56.287 -0.010 0.000 1.206 17 K CB -0.548 31.962 32.500 0.016 0.000 1.253 17 K HN -0.137 nan 8.250 nan 0.000 0.234 18 L N 4.792 125.993 121.223 -0.037 0.000 2.345 18 L HA 0.369 4.708 4.340 -0.001 0.000 0.274 18 L C -1.567 175.255 176.870 -0.080 0.000 0.999 18 L CA -0.716 54.103 54.840 -0.035 0.000 0.849 18 L CB 1.054 43.110 42.059 -0.005 0.000 1.220 18 L HN 0.233 nan 8.230 nan 0.000 0.422 19 L N 4.360 125.515 121.223 -0.112 0.000 2.357 19 L HA 0.879 5.218 4.340 -0.001 0.000 0.273 19 L C 0.812 177.607 176.870 -0.125 0.000 1.080 19 L CA 0.174 54.925 54.840 -0.148 0.000 0.803 19 L CB 1.647 43.590 42.059 -0.193 0.000 1.174 19 L HN 0.744 nan 8.230 nan 0.000 0.443 20 G N 0.920 109.660 108.800 -0.101 0.000 2.498 20 G HA2 0.731 4.691 3.960 -0.001 0.000 0.312 20 G HA3 0.731 4.691 3.960 -0.001 0.000 0.312 20 G C -1.298 173.577 174.900 -0.042 0.000 1.230 20 G CA -0.526 44.532 45.100 -0.071 0.000 0.968 20 G HN 0.609 nan 8.290 nan 0.000 0.481 21 V N -1.889 118.021 119.914 -0.008 0.000 3.102 21 V HA 0.705 4.825 4.120 -0.001 0.000 0.312 21 V C -0.286 175.837 176.094 0.048 0.000 1.135 21 V CA -1.491 60.829 62.300 0.033 0.000 1.022 21 V CB 1.790 33.662 31.823 0.082 0.000 1.056 21 V HN 0.733 nan 8.190 nan 0.000 0.436 22 K N 1.857 122.283 120.400 0.044 0.000 2.107 22 K HA 0.401 4.721 4.320 -0.001 0.000 0.251 22 K C -1.932 174.699 176.600 0.052 0.000 1.012 22 K CA -1.387 54.925 56.287 0.040 0.000 0.920 22 K CB 1.040 33.556 32.500 0.028 0.000 1.033 22 K HN 0.459 nan 8.250 nan 0.000 0.478 23 P HA -0.178 nan 4.420 nan 0.000 0.218 23 P C 0.963 178.276 177.300 0.021 0.000 1.148 23 P CA 1.261 64.384 63.100 0.038 0.000 0.822 23 P CB 0.179 31.897 31.700 0.030 0.000 0.784 24 S N -2.814 112.898 115.700 0.019 0.000 2.561 24 S HA 0.010 4.479 4.470 -0.001 0.000 0.225 24 S C 0.856 175.463 174.600 0.012 0.000 0.977 24 S CA 0.171 58.378 58.200 0.011 0.000 0.926 24 S CB -1.535 61.672 63.200 0.012 0.000 0.769 24 S HN 0.016 nan 8.310 nan 0.000 0.533 25 T N 4.096 118.664 114.554 0.024 0.000 2.908 25 T HA 0.267 4.616 4.350 -0.001 0.000 0.301 25 T C 0.502 175.208 174.700 0.010 0.000 1.019 25 T CA 0.293 62.411 62.100 0.031 0.000 1.152 25 T CB 0.647 69.551 68.868 0.060 0.000 0.966 25 T HN 0.625 nan 8.240 nan 0.000 0.540 26 S N 2.658 118.364 115.700 0.011 0.000 2.592 26 S HA 0.177 4.646 4.470 -0.001 0.000 0.271 26 S C 1.537 176.126 174.600 -0.019 0.000 1.326 26 S CA -0.994 57.203 58.200 -0.006 0.000 1.024 26 S CB 0.906 64.114 63.200 0.013 0.000 0.921 26 S HN 0.381 nan 8.310 nan 0.000 0.527 27 V N 2.358 122.235 119.914 -0.061 0.000 2.392 27 V HA -0.211 3.909 4.120 -0.001 0.000 0.249 27 V C 2.913 178.984 176.094 -0.038 0.000 1.059 27 V CA 2.381 64.619 62.300 -0.103 0.000 1.051 27 V CB -1.191 30.541 31.823 -0.152 0.000 0.658 27 V HN 1.006 nan 8.190 nan 0.000 0.455 28 Q N -0.452 119.352 119.800 0.007 0.000 2.084 28 Q HA -0.274 4.066 4.340 -0.001 0.000 0.202 28 Q C 2.342 178.366 176.000 0.039 0.000 0.978 28 Q CA 2.017 57.842 55.803 0.038 0.000 0.844 28 Q CB -0.035 28.759 28.738 0.093 0.000 0.898 28 Q HN 0.672 nan 8.270 nan 0.000 0.426 29 E N 0.334 120.559 120.200 0.042 0.000 2.072 29 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 29 E C 1.648 178.287 176.600 0.065 0.000 0.985 29 E CA 1.554 57.984 56.400 0.050 0.000 0.801 29 E CB -0.404 29.324 29.700 0.046 0.000 0.750 29 E HN 0.376 nan 8.360 nan 0.000 0.452 30 A N 0.116 122.985 122.820 0.081 0.000 1.940 30 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 30 A C 2.485 180.137 177.584 0.113 0.000 1.176 30 A CA 1.990 54.109 52.037 0.137 0.000 0.631 30 A CB -0.849 18.311 19.000 0.267 0.000 0.814 30 A HN 0.309 nan 8.150 nan 0.000 0.446 31 S N -1.037 114.708 115.700 0.075 0.000 2.368 31 S HA -0.168 4.302 4.470 -0.001 0.000 0.225 31 S C 2.123 176.748 174.600 0.041 0.000 1.030 31 S CA 1.347 59.575 58.200 0.047 0.000 0.999 31 S CB -0.328 62.874 63.200 0.004 0.000 0.844 31 S HN 0.666 nan 8.310 nan 0.000 0.459 32 R N 0.495 121.021 120.500 0.043 0.000 2.075 32 R HA -0.016 4.323 4.340 -0.001 0.000 0.232 32 R C 1.178 177.508 176.300 0.049 0.000 1.126 32 R CA 0.570 56.691 56.100 0.035 0.000 0.963 32 R CB -0.522 29.799 30.300 0.034 0.000 0.858 32 R HN 0.294 nan 8.270 nan 0.000 0.435 37 F N 2.193 122.139 119.950 -0.008 0.000 2.732 37 F HA 0.269 4.795 4.527 -0.001 0.000 0.303 37 F C 0.145 175.939 175.800 -0.009 0.000 1.110 37 F CA 0.764 58.759 58.000 -0.009 0.000 1.355 37 F CB 0.469 39.462 39.000 -0.012 0.000 1.081 37 F HN 0.057 nan 8.300 nan 0.000 0.565 38 D N 0.741 121.195 120.400 0.090 0.000 2.699 38 D HA -0.155 4.485 4.640 -0.001 0.000 0.239 38 D C -0.633 175.708 176.300 0.068 0.000 1.136 38 D CA 0.766 54.801 54.000 0.059 0.000 0.668 38 D CB -0.608 40.217 40.800 0.041 0.000 1.060 38 D HN 0.137 nan 8.370 nan 0.000 0.429 39 V N -3.168 116.787 119.914 0.069 0.000 2.769 39 V HA 0.899 5.018 4.120 -0.001 0.000 0.312 39 V C 1.432 177.540 176.094 0.024 0.000 1.061 39 V CA -0.077 62.252 62.300 0.047 0.000 0.931 39 V CB 2.012 33.849 31.823 0.023 0.000 1.010 39 V HN 0.054 nan 8.190 nan 0.000 0.433 40 G N 1.914 110.758 108.800 0.073 0.000 3.042 40 G HA2 0.422 4.381 3.960 -0.001 0.000 0.212 40 G HA3 0.422 4.381 3.960 -0.001 0.000 0.212 40 G C 0.459 175.215 174.900 -0.241 0.000 1.166 40 G CA 0.662 45.818 45.100 0.094 0.000 0.767 40 G HN 1.340 nan 8.290 nan 0.000 0.546 41 S N -1.188 114.277 115.700 -0.391 0.000 2.671 41 S HA 0.813 5.283 4.470 -0.001 0.000 0.277 41 S C -1.353 172.856 174.600 -0.651 0.000 1.165 41 S CA -0.859 56.903 58.200 -0.730 0.000 0.822 41 S CB 2.155 64.742 63.200 -1.023 0.000 1.150 41 S HN 0.065 nan 8.310 nan 0.000 0.479 42 L N 0.992 121.602 121.223 -1.022 0.000 2.505 42 L HA 0.673 5.012 4.340 -0.001 0.000 0.259 42 L C -0.803 175.623 176.870 -0.740 0.000 0.952 42 L CA -1.130 53.233 54.840 -0.794 0.000 0.840 42 L CB 2.337 43.864 42.059 -0.886 0.000 1.358 42 L HN 0.823 nan 8.230 nan 0.000 0.409 43 V N 0.003 119.756 119.914 -0.269 0.000 2.837 43 V HA 0.714 4.834 4.120 -0.001 0.000 0.310 43 V C -0.266 175.803 176.094 -0.042 0.000 1.059 43 V CA -0.690 61.591 62.300 -0.031 0.000 1.004 43 V CB 1.843 33.714 31.823 0.080 0.000 1.045 43 V HN 0.410 nan 8.190 nan 0.000 0.465 44 V N 3.860 123.805 119.914 0.052 0.000 2.417 44 V HA 0.557 4.676 4.120 -0.001 0.000 0.291 44 V C -0.447 175.681 176.094 0.057 0.000 1.024 44 V CA -0.273 62.073 62.300 0.077 0.000 0.861 44 V CB 1.202 33.109 31.823 0.139 0.000 0.985 44 V HN 0.760 nan 8.190 nan 0.000 0.436 45 I N 4.810 125.404 120.570 0.039 0.000 2.441 45 I HA 0.435 4.605 4.170 -0.001 0.000 0.295 45 I C 0.267 176.400 176.117 0.026 0.000 0.994 45 I CA -0.369 60.947 61.300 0.027 0.000 1.144 45 I CB 1.830 39.838 38.000 0.013 0.000 1.314 45 I HN 0.818 nan 8.210 nan 0.000 0.445 46 N N 3.514 122.228 118.700 0.023 0.000 2.364 46 N HA 0.116 4.856 4.740 -0.001 0.000 0.264 46 N C 0.323 175.841 175.510 0.014 0.000 1.263 46 N CA -0.314 52.748 53.050 0.019 0.000 0.959 46 N CB 0.369 38.867 38.487 0.018 0.000 1.204 46 N HN 0.438 nan 8.380 nan 0.000 0.550 47 D N -1.256 119.151 120.400 0.012 0.000 2.351 47 D HA -0.097 4.543 4.640 -0.001 0.000 0.216 47 D C -0.075 176.229 176.300 0.007 0.000 0.968 47 D CA 0.961 54.966 54.000 0.009 0.000 0.899 47 D CB -0.143 40.662 40.800 0.008 0.000 0.907 47 D HN 0.531 nan 8.370 nan 0.000 0.514 48 D N -0.619 119.785 120.400 0.007 0.000 2.339 48 D HA 0.133 4.772 4.640 -0.001 0.000 0.217 48 D C 1.471 177.774 176.300 0.004 0.000 1.050 48 D CA 0.298 54.301 54.000 0.005 0.000 0.856 48 D CB 0.733 41.536 40.800 0.005 0.000 0.922 48 D HN 0.221 nan 8.370 nan 0.000 0.518 49 G N 1.261 110.064 108.800 0.005 0.000 2.132 49 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.234 49 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.234 49 G C 0.068 174.971 174.900 0.004 0.000 0.989 49 G CA -0.399 44.703 45.100 0.003 0.000 0.676 49 G HN 0.204 nan 8.290 nan 0.000 0.522 50 N N -0.300 118.405 118.700 0.008 0.000 2.417 50 N HA 0.522 5.262 4.740 -0.001 0.000 0.300 50 N C 0.235 175.755 175.510 0.016 0.000 1.102 50 N CA -0.500 52.555 53.050 0.009 0.000 0.886 50 N CB 2.029 40.521 38.487 0.008 0.000 1.203 50 N HN 0.046 nan 8.380 nan 0.000 0.496 51 V N 1.712 121.636 119.914 0.017 0.000 2.479 51 V HA 0.022 4.141 4.120 -0.001 0.000 0.281 51 V C 1.517 177.632 176.094 0.036 0.000 1.031 51 V CA -0.082 62.236 62.300 0.030 0.000 1.038 51 V CB 0.600 32.440 31.823 0.028 0.000 0.981 51 V HN 0.635 nan 8.190 nan 0.000 0.478 52 V N 1.789 121.733 119.914 0.049 0.000 3.645 52 V HA 0.735 4.854 4.120 -0.001 0.000 0.275 52 V C 0.710 176.850 176.094 0.076 0.000 1.356 52 V CA 0.751 63.082 62.300 0.051 0.000 1.051 52 V CB 0.043 31.893 31.823 0.045 0.000 0.828 52 V HN 0.923 nan 8.190 nan 0.000 0.441 53 G N -0.524 108.340 108.800 0.107 0.000 2.606 53 G HA2 0.631 4.590 3.960 -0.001 0.000 0.300 53 G HA3 0.631 4.590 3.960 -0.001 0.000 0.300 53 G C -2.171 172.877 174.900 0.246 0.000 1.360 53 G CA -0.503 44.694 45.100 0.161 0.000 0.783 53 G HN 0.350 nan 8.290 nan 0.000 0.484 54 F N -0.049 119.948 119.950 0.079 0.000 2.688 54 F HA 0.736 5.262 4.527 -0.001 0.000 0.308 54 F C -1.926 173.946 175.800 0.121 0.000 1.117 54 F CA -1.310 56.693 58.000 0.005 0.000 0.976 54 F CB 1.887 40.866 39.000 -0.034 0.000 1.291 54 F HN 0.930 nan 8.300 nan 0.000 0.439 55 F N 1.640 121.089 119.950 -0.836 0.000 2.703 55 F HA 0.729 5.256 4.527 -0.001 0.000 0.308 55 F C -1.112 174.251 175.800 -0.728 0.000 1.126 55 F CA -0.327 57.334 58.000 -0.566 0.000 0.959 55 F CB 0.899 39.745 39.000 -0.257 0.000 1.297 55 F HN 0.645 nan 8.300 nan 0.000 0.441 56 T N -1.321 113.106 114.554 -0.213 0.000 2.919 56 T HA 0.467 4.816 4.350 -0.001 0.000 0.282 56 T C 0.473 175.182 174.700 0.015 0.000 1.020 56 T CA -0.744 61.202 62.100 -0.257 0.000 0.994 56 T CB 1.976 70.748 68.868 -0.161 0.000 1.180 56 T HN 0.817 nan 8.240 nan 0.000 0.566 57 K N 0.045 120.440 120.400 -0.008 0.000 2.097 57 K HA -0.032 4.287 4.320 -0.001 0.000 0.205 57 K C 2.553 179.173 176.600 0.032 0.000 1.050 57 K CA 1.056 57.363 56.287 0.033 0.000 0.938 57 K CB -0.389 32.129 32.500 0.030 0.000 0.718 57 K HN 0.519 nan 8.250 nan 0.000 0.442 58 S N 1.369 117.097 115.700 0.047 0.000 2.368 58 S HA -0.168 4.301 4.470 -0.001 0.000 0.225 58 S C 1.401 176.019 174.600 0.030 0.000 1.030 58 S CA 1.505 59.732 58.200 0.044 0.000 0.999 58 S CB -0.229 63.013 63.200 0.071 0.000 0.844 58 S HN 0.211 nan 8.310 nan 0.000 0.459 59 D N 1.136 121.561 120.400 0.041 0.000 2.144 59 D HA -0.069 4.570 4.640 -0.001 0.000 0.199 59 D C 1.877 178.161 176.300 -0.027 0.000 0.984 59 D CA 1.097 55.111 54.000 0.024 0.000 0.834 59 D CB -0.369 40.463 40.800 0.054 0.000 0.955 59 D HN 0.460 nan 8.370 nan 0.000 0.465 60 I N 0.902 121.453 120.570 -0.033 0.000 2.286 60 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 60 I C 2.275 178.339 176.117 -0.088 0.000 1.115 60 I CA 0.528 61.773 61.300 -0.092 0.000 1.392 60 I CB -0.014 37.940 38.000 -0.077 0.000 1.065 60 I HN -0.015 nan 8.210 nan 0.000 0.418 61 I N 0.436 120.975 120.570 -0.052 0.000 2.233 61 I HA -0.234 3.936 4.170 -0.001 0.000 0.243 61 I C 2.650 178.746 176.117 -0.035 0.000 1.093 61 I CA 1.462 62.733 61.300 -0.047 0.000 1.380 61 I CB -1.148 36.838 38.000 -0.023 0.000 1.067 61 I HN 0.291 nan 8.210 nan 0.000 0.413 62 R N 1.126 121.614 120.500 -0.020 0.000 2.090 62 R HA -0.061 4.278 4.340 -0.001 0.000 0.228 62 R C 2.031 178.320 176.300 -0.019 0.000 1.110 62 R CA 1.042 57.135 56.100 -0.011 0.000 0.973 62 R CB 0.086 30.388 30.300 0.004 0.000 0.869 62 R HN 0.262 nan 8.270 nan 0.000 0.440 63 R N -0.638 119.841 120.500 -0.035 0.000 2.334 63 R HA 0.140 4.480 4.340 -0.001 0.000 0.216 63 R C 1.076 177.343 176.300 -0.055 0.000 0.905 63 R CA -0.048 56.027 56.100 -0.042 0.000 1.064 63 R CB 0.962 31.231 30.300 -0.052 0.000 1.046 63 R HN 0.088 nan 8.270 nan 0.000 0.508 64 V N -0.483 119.390 119.914 -0.067 0.000 3.449 64 V HA -0.010 4.109 4.120 -0.001 0.000 0.208 64 V C 1.834 177.899 176.094 -0.049 0.000 1.269 64 V CA 0.022 62.278 62.300 -0.073 0.000 1.301 64 V CB -0.107 31.632 31.823 -0.141 0.000 1.306 64 V HN 0.002 nan 8.190 nan 0.000 0.531 65 I N 0.981 121.502 120.570 -0.080 0.000 2.151 65 I HA -0.219 3.950 4.170 -0.001 0.000 0.243 65 I C 2.502 178.619 176.117 -0.000 0.000 1.080 65 I CA 1.807 63.080 61.300 -0.044 0.000 1.339 65 I CB -0.906 37.057 38.000 -0.061 0.000 1.039 65 I HN 0.154 nan 8.210 nan 0.000 0.409 66 V N 1.669 121.579 119.914 -0.007 0.000 2.261 66 V HA -0.168 3.951 4.120 -0.001 0.000 0.246 66 V C -0.070 176.030 176.094 0.010 0.000 1.047 66 V CA 1.989 64.291 62.300 0.003 0.000 1.015 66 V CB -2.009 29.814 31.823 -0.000 0.000 0.642 66 V HN 0.312 nan 8.190 nan 0.000 0.446 67 P HA 0.094 nan 4.420 nan 0.000 0.230 67 P C 0.893 178.207 177.300 0.023 0.000 1.158 67 P CA 1.334 64.440 63.100 0.011 0.000 0.769 67 P CB -0.174 31.528 31.700 0.003 0.000 0.807 68 G N -0.386 108.437 108.800 0.038 0.000 2.289 68 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.280 68 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.280 68 G C -0.208 174.735 174.900 0.072 0.000 1.089 68 G CA -0.348 44.791 45.100 0.065 0.000 0.939 68 G HN 0.264 nan 8.290 nan 0.000 0.499 69 L N -0.332 120.939 121.223 0.079 0.000 2.379 69 L HA 0.477 4.817 4.340 -0.001 0.000 0.269 69 L C -1.487 175.475 176.870 0.154 0.000 1.084 69 L CA -2.365 52.519 54.840 0.073 0.000 0.802 69 L CB 0.819 42.897 42.059 0.032 0.000 1.175 69 L HN -0.063 nan 8.230 nan 0.000 0.448 70 P HA -0.071 nan 4.420 nan 0.000 0.267 70 P C -0.304 177.168 177.300 0.287 0.000 1.200 70 P CA 0.083 63.263 63.100 0.132 0.000 0.772 70 P CB 0.222 31.949 31.700 0.044 0.000 0.855 71 Y N 0.860 121.144 120.300 -0.027 0.000 2.546 71 Y HA -0.023 4.527 4.550 -0.000 0.000 0.287 71 Y C 1.454 177.336 175.900 -0.031 0.000 1.158 71 Y CA 0.390 58.472 58.100 -0.030 0.000 1.307 71 Y CB -1.157 37.291 38.460 -0.021 0.000 1.036 71 Y HN 0.419 nan 8.280 nan 0.000 0.532 72 D N 0.012 120.488 120.400 0.127 0.000 2.349 72 D HA 0.034 4.673 4.640 -0.001 0.000 0.214 72 D C 0.642 176.956 176.300 0.025 0.000 1.063 72 D CA -0.113 53.922 54.000 0.057 0.000 0.847 72 D CB -0.791 40.028 40.800 0.031 0.000 0.933 72 D HN 0.362 nan 8.370 nan 0.000 0.513 73 I N -1.856 118.726 120.570 0.019 0.000 2.692 73 I HA 0.277 4.446 4.170 -0.001 0.000 0.284 73 I C -2.252 173.841 176.117 -0.040 0.000 1.159 73 I CA -2.034 59.258 61.300 -0.012 0.000 1.423 73 I CB 0.270 38.258 38.000 -0.020 0.000 1.380 73 I HN -0.241 nan 8.210 nan 0.000 0.580 74 P HA -0.017 nan 4.420 nan 0.000 0.271 74 P C 1.057 178.294 177.300 -0.105 0.000 1.216 74 P CA -0.274 62.794 63.100 -0.052 0.000 0.771 74 P CB 1.549 33.232 31.700 -0.028 0.000 0.864 75 V N 1.462 121.284 119.914 -0.154 0.000 2.794 75 V HA -0.249 3.870 4.120 -0.001 0.000 0.260 75 V C 2.062 178.028 176.094 -0.214 0.000 1.103 75 V CA 2.022 64.128 62.300 -0.323 0.000 1.125 75 V CB -1.563 30.010 31.823 -0.417 0.000 0.702 75 V HN 0.631 nan 8.190 nan 0.000 0.494 76 E N 0.948 121.094 120.200 -0.090 0.000 2.209 76 E HA -0.252 4.097 4.350 -0.001 0.000 0.196 76 E C 2.269 178.839 176.600 -0.051 0.000 0.993 76 E CA 1.433 57.810 56.400 -0.038 0.000 0.819 76 E CB -0.111 29.582 29.700 -0.013 0.000 0.745 76 E HN 0.684 nan 8.360 nan 0.000 0.477 77 R N 0.265 120.719 120.500 -0.076 0.000 2.276 77 R HA 0.112 4.452 4.340 -0.001 0.000 0.203 77 R C 1.151 177.402 176.300 -0.081 0.000 1.017 77 R CA 0.607 56.668 56.100 -0.064 0.000 1.010 77 R CB -0.161 30.104 30.300 -0.058 0.000 0.900 77 R HN 0.323 nan 8.270 nan 0.000 0.469 81 R N 2.168 122.723 120.500 0.093 0.000 2.702 81 R HA 0.316 4.655 4.340 -0.001 0.000 0.314 81 R C 0.223 176.554 176.300 0.051 0.000 1.152 81 R CA -0.492 55.653 56.100 0.074 0.000 1.097 81 R CB -0.107 30.225 30.300 0.053 0.000 1.343 81 R HN 0.753 nan 8.270 nan 0.000 0.575 82 N N -0.095 118.634 118.700 0.048 0.000 2.405 82 N HA 0.241 4.980 4.740 -0.001 0.000 0.274 82 N C -1.077 174.417 175.510 -0.028 0.000 1.170 82 N CA -0.697 52.359 53.050 0.009 0.000 0.848 82 N CB 1.719 40.211 38.487 0.008 0.000 1.629 82 N HN -0.109 nan 8.380 nan 0.000 0.481 83 L N 0.624 121.798 121.223 -0.083 0.000 2.331 83 L HA 0.573 4.913 4.340 -0.001 0.000 0.275 83 L C -0.223 176.526 176.870 -0.201 0.000 1.022 83 L CA -1.185 53.539 54.840 -0.193 0.000 0.812 83 L CB 1.524 43.455 42.059 -0.213 0.000 1.257 83 L HN 0.435 nan 8.230 nan 0.000 0.435 84 I N 1.868 122.267 120.570 -0.285 0.000 2.330 84 I HA 0.383 4.553 4.170 -0.001 0.000 0.289 84 I C 0.374 176.341 176.117 -0.250 0.000 1.001 84 I CA 0.006 61.137 61.300 -0.282 0.000 1.193 84 I CB 1.248 39.036 38.000 -0.353 0.000 1.345 84 I HN 0.738 nan 8.210 nan 0.000 0.461 85 T N 2.779 117.224 114.554 -0.183 0.000 2.858 85 T HA 0.960 5.309 4.350 -0.001 0.000 0.285 85 T C -0.575 174.075 174.700 -0.083 0.000 1.052 85 T CA -0.880 61.144 62.100 -0.125 0.000 1.009 85 T CB 2.626 71.432 68.868 -0.102 0.000 1.241 85 T HN 0.663 nan 8.240 nan 0.000 0.542 86 A N 0.941 123.729 122.820 -0.052 0.000 2.549 86 A HA 0.674 4.994 4.320 -0.001 0.000 0.297 86 A C -0.625 176.940 177.584 -0.031 0.000 1.061 86 A CA -0.952 51.064 52.037 -0.034 0.000 0.690 86 A CB 1.395 20.382 19.000 -0.022 0.000 1.287 86 A HN 0.929 nan 8.150 nan 0.000 0.402 87 N N 0.879 119.561 118.700 -0.029 0.000 2.530 87 N HA 0.176 4.916 4.740 -0.001 0.000 0.277 87 N C 1.587 177.079 175.510 -0.030 0.000 1.168 87 N CA 0.400 53.434 53.050 -0.027 0.000 0.979 87 N CB 1.622 40.094 38.487 -0.024 0.000 1.141 87 N HN 0.848 nan 8.380 nan 0.000 0.459 88 V N 1.389 121.286 119.914 -0.028 0.000 2.453 88 V HA -0.227 3.892 4.120 -0.001 0.000 0.252 88 V C 1.259 177.328 176.094 -0.042 0.000 1.068 88 V CA 1.883 64.163 62.300 -0.033 0.000 1.070 88 V CB -0.797 31.008 31.823 -0.030 0.000 0.664 88 V HN 0.659 nan 8.190 nan 0.000 0.461 89 N N -0.382 118.297 118.700 -0.036 0.000 2.412 89 N HA 0.049 4.788 4.740 -0.001 0.000 0.184 89 N C 0.229 175.719 175.510 -0.033 0.000 1.101 89 N CA 0.380 53.409 53.050 -0.035 0.000 0.881 89 N CB 0.037 38.507 38.487 -0.028 0.000 0.969 89 N HN 0.462 nan 8.380 nan 0.000 0.459 90 T N 3.787 118.320 114.554 -0.034 0.000 2.867 90 T HA 0.059 4.409 4.350 -0.001 0.000 0.297 90 T C -2.332 172.345 174.700 -0.038 0.000 0.989 90 T CA -0.850 61.230 62.100 -0.032 0.000 1.159 90 T CB 0.864 69.712 68.868 -0.033 0.000 0.928 90 T HN 0.100 nan 8.240 nan 0.000 0.538 91 P HA 0.050 nan 4.420 nan 0.000 0.271 91 P C 1.103 178.383 177.300 -0.034 0.000 1.216 91 P CA -0.562 62.528 63.100 -0.017 0.000 0.776 91 P CB 0.755 32.450 31.700 -0.007 0.000 0.881 92 L N 4.952 126.164 121.223 -0.019 0.000 2.030 92 L HA -0.237 4.102 4.340 -0.001 0.000 0.222 92 L C 2.525 179.336 176.870 -0.097 0.000 1.082 92 L CA 3.097 57.876 54.840 -0.102 0.000 0.785 92 L CB -1.862 40.139 42.059 -0.097 0.000 0.895 92 L HN 0.593 nan 8.230 nan 0.000 0.439 93 G N -1.421 107.348 108.800 -0.051 0.000 2.529 93 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.219 93 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.219 93 G C 1.426 176.314 174.900 -0.019 0.000 1.177 93 G CA 0.986 46.068 45.100 -0.032 0.000 0.773 93 G HN 0.619 nan 8.290 nan 0.000 0.573 94 E N -0.217 119.972 120.200 -0.017 0.000 2.153 94 E HA -0.058 4.291 4.350 -0.001 0.000 0.194 94 E C 2.717 179.317 176.600 -0.000 0.000 0.988 94 E CA 0.758 57.155 56.400 -0.005 0.000 0.811 94 E CB -0.077 29.619 29.700 -0.006 0.000 0.746 94 E HN 0.338 nan 8.360 nan 0.000 0.466 95 V N 1.037 120.935 119.914 -0.025 0.000 2.358 95 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 95 V C 2.170 178.287 176.094 0.038 0.000 1.047 95 V CA 1.187 63.477 62.300 -0.017 0.000 1.035 95 V CB -0.294 31.464 31.823 -0.109 0.000 0.658 95 V HN 0.189 nan 8.190 nan 0.000 0.452 96 L N -0.014 121.225 121.223 0.027 0.000 2.042 96 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 96 L C 2.578 179.485 176.870 0.061 0.000 1.076 96 L CA 2.069 56.952 54.840 0.071 0.000 0.749 96 L CB -0.958 41.127 42.059 0.042 0.000 0.893 96 L HN 0.290 nan 8.230 nan 0.000 0.432 97 R N -0.009 120.514 120.500 0.040 0.000 2.081 97 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 97 R C 1.451 177.790 176.300 0.064 0.000 1.131 97 R CA 0.989 57.112 56.100 0.038 0.000 0.960 97 R CB -0.053 30.261 30.300 0.024 0.000 0.856 97 R HN 0.216 nan 8.270 nan 0.000 0.436 101 E N 0.309 120.521 120.200 0.021 0.000 2.110 101 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 101 E C 1.244 177.762 176.600 -0.136 0.000 0.988 101 E CA 1.321 57.679 56.400 -0.070 0.000 0.804 101 E CB -0.244 29.388 29.700 -0.113 0.000 0.745 101 E HN 0.746 nan 8.360 nan 0.000 0.458 102 H N -0.040 119.044 119.070 0.025 0.000 2.548 102 H HA 0.211 4.766 4.556 -0.001 0.000 0.265 102 H C 0.167 175.519 175.328 0.039 0.000 0.969 102 H CA 0.272 56.338 56.048 0.030 0.000 1.155 102 H CB 0.368 30.149 29.762 0.030 0.000 1.394 102 H HN 0.052 nan 8.280 nan 0.000 0.570 103 R N 0.626 121.199 120.500 0.121 0.000 3.332 103 R HA -0.136 4.204 4.340 -0.001 0.000 0.263 103 R C -0.355 176.011 176.300 0.109 0.000 1.053 103 R CA 0.563 56.716 56.100 0.089 0.000 0.705 103 R CB -2.329 28.011 30.300 0.067 0.000 1.166 103 R HN 0.411 nan 8.270 nan 0.000 0.427 104 I N -3.768 116.874 120.570 0.120 0.000 2.797 104 I HA 0.395 4.564 4.170 -0.001 0.000 0.307 104 I C 0.712 176.861 176.117 0.054 0.000 1.033 104 I CA -1.025 60.353 61.300 0.131 0.000 1.071 104 I CB 2.060 40.157 38.000 0.161 0.000 1.255 104 I HN -0.090 nan 8.210 nan 0.000 0.445 105 K N 1.089 121.488 120.400 -0.001 0.000 2.355 105 K HA 0.244 4.563 4.320 -0.001 0.000 0.198 105 K C -0.911 175.339 176.600 -0.583 0.000 1.039 105 K CA -0.029 56.055 56.287 -0.338 0.000 1.075 105 K CB 0.190 32.382 32.500 -0.515 0.000 0.870 105 K HN 0.683 nan 8.250 nan 0.000 0.540 106 H N -0.523 118.583 119.070 0.059 0.000 2.865 106 H HA 0.445 5.001 4.556 -0.001 0.000 0.362 106 H C -1.483 173.888 175.328 0.071 0.000 1.114 106 H CA -0.729 55.363 56.048 0.074 0.000 1.208 106 H CB 1.919 31.785 29.762 0.174 0.000 1.727 106 H HN -0.076 nan 8.280 nan 0.000 0.534 107 I N 2.969 123.638 120.570 0.166 0.000 2.512 107 I HA 0.291 4.460 4.170 -0.001 0.000 0.287 107 I C -1.139 174.997 176.117 0.032 0.000 1.069 107 I CA -0.807 60.526 61.300 0.055 0.000 1.056 107 I CB 1.088 39.142 38.000 0.089 0.000 1.229 107 I HN 0.483 nan 8.210 nan 0.000 0.429 108 L N 7.226 128.386 121.223 -0.104 0.000 2.456 108 L HA 0.264 4.604 4.340 -0.001 0.000 0.272 108 L C -0.279 176.571 176.870 -0.034 0.000 1.189 108 L CA -0.309 54.484 54.840 -0.078 0.000 0.846 108 L CB 0.521 42.472 42.059 -0.180 0.000 1.111 108 L HN 0.426 nan 8.230 nan 0.000 0.475 109 I N 3.057 123.627 120.570 0.001 0.000 2.392 109 I HA 0.326 4.495 4.170 -0.001 0.000 0.295 109 I C 0.172 176.280 176.117 -0.016 0.000 0.985 109 I CA -0.185 61.116 61.300 0.002 0.000 1.221 109 I CB 1.380 39.396 38.000 0.026 0.000 1.366 109 I HN 0.619 nan 8.210 nan 0.000 0.467 110 E N 6.187 126.372 120.200 -0.024 0.000 2.227 110 E HA 0.443 4.792 4.350 -0.001 0.000 0.268 110 E C -1.473 175.114 176.600 -0.022 0.000 0.907 110 E CA -0.450 55.935 56.400 -0.026 0.000 0.786 110 E CB 2.627 32.307 29.700 -0.034 0.000 1.191 110 E HN 0.705 nan 8.360 nan 0.000 0.411 111 E N 3.153 123.342 120.200 -0.019 0.000 2.294 111 E HA 0.160 4.509 4.350 -0.001 0.000 0.272 111 E C -1.034 175.556 176.600 -0.016 0.000 0.896 111 E CA -0.171 56.218 56.400 -0.018 0.000 0.802 111 E CB 0.670 30.360 29.700 -0.017 0.000 1.267 111 E HN 0.670 nan 8.360 nan 0.000 0.406 112 E N 2.582 122.772 120.200 -0.016 0.000 2.440 112 E HA -0.336 4.014 4.350 -0.001 0.000 0.246 112 E C 0.658 177.250 176.600 -0.013 0.000 1.165 112 E CA 0.751 57.143 56.400 -0.014 0.000 0.726 112 E CB -1.341 28.351 29.700 -0.012 0.000 1.271 112 E HN 1.066 nan 8.360 nan 0.000 0.397 113 G N -0.572 108.219 108.800 -0.016 0.000 2.258 113 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.233 113 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.233 113 G C 0.275 175.165 174.900 -0.017 0.000 1.006 113 G CA 0.537 45.627 45.100 -0.016 0.000 0.620 113 G HN 0.233 nan 8.290 nan 0.000 0.511 114 K N 0.524 120.914 120.400 -0.016 0.000 2.118 114 K HA 0.636 4.956 4.320 -0.001 0.000 0.254 114 K C 0.160 176.749 176.600 -0.018 0.000 0.961 114 K CA -1.031 55.247 56.287 -0.015 0.000 0.876 114 K CB 1.412 33.905 32.500 -0.012 0.000 1.077 114 K HN 0.054 nan 8.250 nan 0.000 0.440 115 I N 3.409 123.968 120.570 -0.018 0.000 2.396 115 I HA -0.021 4.148 4.170 -0.001 0.000 0.289 115 I C 1.130 177.241 176.117 -0.010 0.000 1.056 115 I CA 0.154 61.443 61.300 -0.018 0.000 1.365 115 I CB 0.689 38.677 38.000 -0.020 0.000 1.407 115 I HN 0.518 nan 8.210 nan 0.000 0.509 116 V N 3.137 123.046 119.914 -0.007 0.000 3.645 116 V HA 0.702 4.821 4.120 -0.001 0.000 0.275 116 V C 0.656 176.754 176.094 0.006 0.000 1.356 116 V CA 0.540 62.838 62.300 -0.003 0.000 1.051 116 V CB 0.236 32.056 31.823 -0.006 0.000 0.828 116 V HN 0.825 nan 8.190 nan 0.000 0.441 117 G N -0.480 108.329 108.800 0.016 0.000 2.427 117 G HA2 0.633 4.592 3.960 -0.001 0.000 0.306 117 G HA3 0.633 4.592 3.960 -0.001 0.000 0.306 117 G C -2.048 172.885 174.900 0.054 0.000 1.280 117 G CA -0.062 45.059 45.100 0.035 0.000 0.837 117 G HN 0.342 nan 8.290 nan 0.000 0.482 118 I N -0.873 119.752 120.570 0.091 0.000 2.841 118 I HA 0.705 4.875 4.170 -0.001 0.000 0.298 118 I C -2.058 174.180 176.117 0.202 0.000 1.304 118 I CA -1.110 60.265 61.300 0.125 0.000 1.019 118 I CB 2.310 40.377 38.000 0.113 0.000 1.282 118 I HN 0.540 nan 8.210 nan 0.000 0.432 119 F N 6.418 126.401 119.950 0.054 0.000 2.467 119 F HA 0.693 5.220 4.527 -0.001 0.000 0.336 119 F C -0.198 175.633 175.800 0.052 0.000 1.123 119 F CA -0.095 57.937 58.000 0.054 0.000 0.964 119 F CB 1.560 40.589 39.000 0.049 0.000 1.136 119 F HN 0.536 nan 8.300 nan 0.000 0.447 120 T N 3.175 117.332 114.554 -0.661 0.000 2.910 120 T HA 0.422 4.771 4.350 -0.001 0.000 0.287 120 T C 0.987 175.223 174.700 -0.773 0.000 1.050 120 T CA -0.856 60.917 62.100 -0.544 0.000 1.011 120 T CB 1.262 69.988 68.868 -0.237 0.000 1.195 120 T HN 0.631 nan 8.240 nan 0.000 0.540 121 L N 0.473 121.405 121.223 -0.484 0.000 2.201 121 L HA -0.036 4.303 4.340 -0.001 0.000 0.212 121 L C 2.900 179.604 176.870 -0.277 0.000 1.105 121 L CA 0.937 55.563 54.840 -0.357 0.000 0.775 121 L CB -0.689 41.227 42.059 -0.240 0.000 0.913 121 L HN 0.734 nan 8.230 nan 0.000 0.440 122 S N -0.349 115.208 115.700 -0.239 0.000 2.383 122 S HA -0.165 4.304 4.470 -0.001 0.000 0.227 122 S C 1.499 176.017 174.600 -0.137 0.000 1.026 122 S CA 1.091 59.206 58.200 -0.142 0.000 0.981 122 S CB -0.179 62.967 63.200 -0.091 0.000 0.818 122 S HN 0.456 nan 8.310 nan 0.000 0.472 123 D N 1.231 121.492 120.400 -0.231 0.000 2.144 123 D HA -0.081 4.559 4.640 -0.001 0.000 0.199 123 D C 1.946 178.230 176.300 -0.027 0.000 0.984 123 D CA 0.686 54.615 54.000 -0.118 0.000 0.834 123 D CB -0.324 40.375 40.800 -0.168 0.000 0.955 123 D HN 0.237 nan 8.370 nan 0.000 0.465 124 L N 1.045 122.158 121.223 -0.183 0.000 2.012 124 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 124 L C 2.197 179.059 176.870 -0.013 0.000 1.073 124 L CA 1.314 56.158 54.840 0.006 0.000 0.748 124 L CB -0.742 41.295 42.059 -0.037 0.000 0.891 124 L HN -0.018 nan 8.230 nan 0.000 0.431 125 L N -0.381 120.814 121.223 -0.046 0.000 2.042 125 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 125 L C 2.445 179.315 176.870 0.000 0.000 1.076 125 L CA 1.950 56.774 54.840 -0.026 0.000 0.749 125 L CB -0.787 41.250 42.059 -0.036 0.000 0.893 125 L HN 0.390 nan 8.230 nan 0.000 0.432 126 E N -0.372 119.837 120.200 0.014 0.000 2.051 126 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 126 E C 2.156 178.798 176.600 0.069 0.000 0.991 126 E CA 1.581 58.008 56.400 0.046 0.000 0.799 126 E CB -0.385 29.355 29.700 0.066 0.000 0.748 126 E HN 0.590 nan 8.360 nan 0.000 0.449 127 A N 0.094 122.963 122.820 0.083 0.000 1.898 127 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 127 A C 2.302 179.898 177.584 0.021 0.000 1.181 127 A CA 2.023 54.104 52.037 0.074 0.000 0.620 127 A CB -0.879 18.078 19.000 -0.073 0.000 0.819 127 A HN 0.385 nan 8.150 nan 0.000 0.442 128 S N -0.391 115.307 115.700 -0.004 0.000 2.442 128 S HA -0.113 4.356 4.470 -0.001 0.000 0.236 128 S C 1.674 176.279 174.600 0.009 0.000 1.007 128 S CA 1.197 59.392 58.200 -0.007 0.000 0.965 128 S CB -0.326 62.866 63.200 -0.013 0.000 0.773 128 S HN 0.605 nan 8.310 nan 0.000 0.504 129 R N 0.563 121.075 120.500 0.020 0.000 2.334 129 R HA 0.326 4.666 4.340 -0.001 0.000 0.216 129 R C -0.215 176.105 176.300 0.033 0.000 0.905 129 R CA -0.176 55.937 56.100 0.022 0.000 1.064 129 R CB 0.044 30.356 30.300 0.020 0.000 1.046 129 R HN 0.295 nan 8.270 nan 0.000 0.508 130 R N 1.087 121.615 120.500 0.047 0.000 3.209 130 R HA -0.183 4.156 4.340 -0.001 0.000 0.252 130 R C -1.018 175.315 176.300 0.055 0.000 0.958 130 R CA 0.559 56.695 56.100 0.059 0.000 0.651 130 R CB -1.532 28.795 30.300 0.045 0.000 1.142 130 R HN 0.194 nan 8.270 nan 0.000 0.441 131 R N 0.952 121.490 120.500 0.064 0.000 2.229 131 R HA 0.383 4.722 4.340 -0.001 0.000 0.332 131 R C -0.032 176.305 176.300 0.061 0.000 0.989 131 R CA -0.716 55.416 56.100 0.054 0.000 0.842 131 R CB 1.077 31.406 30.300 0.048 0.000 1.119 131 R HN 0.097 nan 8.270 nan 0.000 0.456 132 L N 2.353 123.603 121.223 0.045 0.000 2.292 132 L HA 0.252 4.591 4.340 -0.001 0.000 0.284 132 L C 0.570 177.458 176.870 0.030 0.000 1.065 132 L CA -0.271 54.591 54.840 0.037 0.000 0.806 132 L CB 1.206 43.280 42.059 0.025 0.000 1.175 132 L HN 0.539 nan 8.230 nan 0.000 0.431 133 E N 2.196 122.413 120.200 0.028 0.000 2.194 133 E HA 0.089 4.439 4.350 -0.001 0.000 0.284 133 E C -0.719 175.888 176.600 0.012 0.000 1.035 133 E CA -0.307 56.107 56.400 0.023 0.000 0.836 133 E CB 1.211 30.926 29.700 0.024 0.000 1.070 133 E HN 0.461 nan 8.360 nan 0.000 0.401 134 T N 2.871 117.433 114.554 0.012 0.000 2.767 134 T HA 0.433 4.782 4.350 -0.001 0.000 0.288 134 T C 0.624 175.327 174.700 0.005 0.000 0.963 134 T CA -0.008 62.097 62.100 0.007 0.000 1.019 134 T CB 1.179 70.052 68.868 0.008 0.000 0.923 134 T HN 0.522 nan 8.240 nan 0.000 0.468 135 A N 5.219 128.039 122.820 0.001 0.000 2.132 135 A HA 0.346 4.665 4.320 -0.001 0.000 0.213 135 A C 0.986 178.571 177.584 0.001 0.000 1.154 135 A CA 0.124 52.160 52.037 -0.000 0.000 0.753 135 A CB -0.501 18.497 19.000 -0.005 0.000 0.826 135 A HN 0.900 nan 8.150 nan 0.000 0.469 136 I N -3.596 116.975 120.570 0.001 0.000 2.676 136 I HA 0.573 4.742 4.170 -0.001 0.000 0.309 136 I C 0.319 176.438 176.117 0.004 0.000 0.990 136 I CA -0.820 60.481 61.300 0.002 0.000 1.168 136 I CB 1.573 39.574 38.000 0.001 0.000 1.343 136 I HN -0.070 nan 8.210 nan 0.000 0.482 137 S N 2.584 118.286 115.700 0.004 0.000 2.558 137 S HA 0.480 4.950 4.470 -0.001 0.000 0.288 137 S C -0.102 174.501 174.600 0.005 0.000 1.318 137 S CA -0.074 58.129 58.200 0.005 0.000 1.056 137 S CB 0.013 63.215 63.200 0.004 0.000 0.853 137 S HN 0.915 nan 8.310 nan 0.000 0.505 138 A N 4.398 127.222 122.820 0.006 0.000 2.355 138 A HA 0.797 5.116 4.320 -0.001 0.000 0.317 138 A C -0.444 177.144 177.584 0.006 0.000 1.094 138 A CA -0.694 51.347 52.037 0.006 0.000 0.764 138 A CB 1.132 20.137 19.000 0.008 0.000 1.230 138 A HN 0.889 nan 8.150 nan 0.000 0.448 139 E N 0.000 120.203 120.200 0.005 0.000 2.725 139 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 139 E CA 0.000 56.403 56.400 0.005 0.000 0.976 139 E CB 0.000 29.703 29.700 0.004 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440