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_A DATA FIRST_RESID 5 DATA SEQUENCE DXKAPIKVYX TKKLLGVKPS TSVQEASRLX XEFDVGSLVV INDDGNVVGF DATA SEQUENCE FTKSDIIRRV IVPGLPYDIP VERIXTRNLI TANVNTPLGE VLRKXAEHRI DATA SEQUENCE KHILIEEEGK IVGIFTLSDL LEASRRRLET A 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 0.000 176.369 176.300 0.115 0.000 2.045 5 D CA 0.000 54.072 54.000 0.121 0.000 0.868 5 D CB 0.000 40.862 40.800 0.103 0.000 0.688 8 A N 3.060 125.894 122.820 0.024 0.000 2.440 8 A HA 0.384 4.704 4.320 -0.001 0.000 0.251 8 A C -2.513 175.032 177.584 -0.065 0.000 1.089 8 A CA -0.829 51.190 52.037 -0.030 0.000 0.779 8 A CB -0.327 18.644 19.000 -0.048 0.000 1.022 8 A HN -0.157 nan 8.150 nan 0.000 0.492 9 P HA -0.006 nan 4.420 nan 0.000 0.264 9 P C 0.922 178.131 177.300 -0.151 0.000 1.193 9 P CA -0.152 62.882 63.100 -0.110 0.000 0.763 9 P CB 0.375 32.013 31.700 -0.103 0.000 0.810 10 I N 4.920 125.408 120.570 -0.137 0.000 2.399 10 I HA -0.295 3.875 4.170 -0.001 0.000 0.254 10 I C 2.000 178.038 176.117 -0.132 0.000 1.146 10 I CA 1.660 62.852 61.300 -0.181 0.000 1.412 10 I CB -0.507 37.341 38.000 -0.252 0.000 1.076 10 I HN 0.352 nan 8.210 nan 0.000 0.432 11 K N -0.499 119.834 120.400 -0.112 0.000 2.211 11 K HA -0.131 4.189 4.320 -0.001 0.000 0.204 11 K C 1.789 178.326 176.600 -0.105 0.000 1.047 11 K CA 1.780 58.022 56.287 -0.076 0.000 0.935 11 K CB -0.937 31.522 32.500 -0.069 0.000 0.728 11 K HN 0.281 nan 8.250 nan 0.000 0.452 12 V N 0.856 120.634 119.914 -0.228 0.000 2.594 12 V HA -0.165 3.955 4.120 -0.001 0.000 0.253 12 V C 0.831 176.715 176.094 -0.349 0.000 1.069 12 V CA 1.322 63.399 62.300 -0.372 0.000 1.082 12 V CB -0.674 30.753 31.823 -0.660 0.000 0.680 12 V HN 0.235 nan 8.190 nan 0.000 0.469 16 K N 1.807 122.234 120.400 0.045 0.000 2.404 16 K HA 0.205 4.525 4.320 -0.001 0.000 0.194 16 K C 0.991 177.605 176.600 0.023 0.000 1.023 16 K CA -0.288 56.017 56.287 0.029 0.000 1.094 16 K CB 0.261 32.774 32.500 0.021 0.000 0.841 16 K HN 0.144 nan 8.250 nan 0.000 0.523 17 K N 2.311 122.729 120.400 0.031 0.000 2.715 17 K HA 0.055 4.374 4.320 -0.001 0.000 0.248 17 K C -1.056 175.554 176.600 0.018 0.000 1.276 17 K CA -0.134 56.168 56.287 0.026 0.000 1.209 17 K CB -0.509 32.016 32.500 0.042 0.000 1.509 17 K HN 0.023 nan 8.250 nan 0.000 0.261 18 L N 3.064 124.289 121.223 0.003 0.000 2.333 18 L HA 0.465 4.804 4.340 -0.001 0.000 0.280 18 L C -1.219 175.624 176.870 -0.046 0.000 1.004 18 L CA -0.599 54.241 54.840 -0.000 0.000 0.820 18 L CB 1.181 43.253 42.059 0.022 0.000 1.247 18 L HN 0.178 nan 8.230 nan 0.000 0.416 19 L N 4.340 125.511 121.223 -0.086 0.000 2.330 19 L HA 0.889 5.229 4.340 -0.001 0.000 0.271 19 L C 0.463 177.258 176.870 -0.127 0.000 1.013 19 L CA -0.721 54.028 54.840 -0.152 0.000 0.816 19 L CB 1.906 43.792 42.059 -0.289 0.000 1.287 19 L HN 0.770 nan 8.230 nan 0.000 0.435 20 G N 0.531 109.264 108.800 -0.113 0.000 2.498 20 G HA2 0.719 4.679 3.960 -0.001 0.000 0.312 20 G HA3 0.719 4.679 3.960 -0.001 0.000 0.312 20 G C -0.932 173.932 174.900 -0.060 0.000 1.230 20 G CA -0.503 44.553 45.100 -0.073 0.000 0.968 20 G HN 0.523 nan 8.290 nan 0.000 0.481 21 V N -1.914 117.996 119.914 -0.008 0.000 3.158 21 V HA 0.852 4.972 4.120 -0.001 0.000 0.311 21 V C -0.380 175.745 176.094 0.050 0.000 1.181 21 V CA -1.382 60.936 62.300 0.030 0.000 1.054 21 V CB 1.749 33.625 31.823 0.088 0.000 1.085 21 V HN 1.031 nan 8.190 nan 0.000 0.446 22 K N 0.341 120.770 120.400 0.048 0.000 2.098 22 K HA 0.616 4.935 4.320 -0.001 0.000 0.261 22 K C -2.359 174.272 176.600 0.052 0.000 0.987 22 K CA -1.551 54.761 56.287 0.043 0.000 0.916 22 K CB 1.106 33.623 32.500 0.028 0.000 1.039 22 K HN 0.321 nan 8.250 nan 0.000 0.455 23 P HA -0.293 nan 4.420 nan 0.000 0.217 23 P C 1.103 178.412 177.300 0.014 0.000 1.151 23 P CA 1.793 64.914 63.100 0.034 0.000 0.849 23 P CB 0.051 31.767 31.700 0.026 0.000 0.787 24 S N -2.815 112.893 115.700 0.014 0.000 2.489 24 S HA -0.021 4.449 4.470 -0.001 0.000 0.228 24 S C 0.873 175.477 174.600 0.006 0.000 0.995 24 S CA 0.360 58.564 58.200 0.005 0.000 0.934 24 S CB -1.641 61.563 63.200 0.008 0.000 0.771 24 S HN 0.061 nan 8.310 nan 0.000 0.522 25 T N 4.025 118.590 114.554 0.018 0.000 2.933 25 T HA 0.232 4.581 4.350 -0.001 0.000 0.306 25 T C 0.477 175.177 174.700 0.001 0.000 1.045 25 T CA 0.447 62.562 62.100 0.025 0.000 1.143 25 T CB 0.513 69.414 68.868 0.054 0.000 1.003 25 T HN 0.634 nan 8.240 nan 0.000 0.540 26 S N 2.323 118.028 115.700 0.008 0.000 2.584 26 S HA 0.188 4.658 4.470 -0.001 0.000 0.273 26 S C 1.501 176.090 174.600 -0.017 0.000 1.311 26 S CA -1.031 57.167 58.200 -0.003 0.000 1.034 26 S CB 0.982 64.199 63.200 0.029 0.000 0.939 26 S HN 0.402 nan 8.310 nan 0.000 0.513 27 V N 2.631 122.514 119.914 -0.052 0.000 2.324 27 V HA -0.252 3.868 4.120 -0.001 0.000 0.250 27 V C 2.903 178.997 176.094 0.000 0.000 1.060 27 V CA 2.521 64.771 62.300 -0.083 0.000 1.042 27 V CB -1.214 30.561 31.823 -0.079 0.000 0.650 27 V HN 1.046 nan 8.190 nan 0.000 0.450 28 Q N -0.321 119.513 119.800 0.057 0.000 2.046 28 Q HA -0.276 4.064 4.340 -0.001 0.000 0.200 28 Q C 2.296 178.313 176.000 0.029 0.000 0.975 28 Q CA 2.067 57.897 55.803 0.045 0.000 0.836 28 Q CB -0.101 28.686 28.738 0.081 0.000 0.896 28 Q HN 0.658 nan 8.270 nan 0.000 0.428 29 E N 0.491 120.716 120.200 0.042 0.000 2.031 29 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 29 E C 1.739 178.382 176.600 0.071 0.000 0.994 29 E CA 1.733 58.163 56.400 0.050 0.000 0.800 29 E CB -0.525 29.206 29.700 0.051 0.000 0.752 29 E HN 0.444 nan 8.360 nan 0.000 0.447 30 A N 0.054 122.924 122.820 0.083 0.000 1.892 30 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 30 A C 2.495 180.162 177.584 0.138 0.000 1.188 30 A CA 2.358 54.484 52.037 0.148 0.000 0.631 30 A CB -1.013 18.119 19.000 0.220 0.000 0.822 30 A HN 0.328 nan 8.150 nan 0.000 0.447 31 S N -1.175 114.582 115.700 0.096 0.000 2.382 31 S HA -0.159 4.310 4.470 -0.001 0.000 0.228 31 S C 2.085 176.720 174.600 0.057 0.000 1.027 31 S CA 1.312 59.556 58.200 0.072 0.000 0.991 31 S CB -0.323 62.897 63.200 0.033 0.000 0.823 31 S HN 0.650 nan 8.310 nan 0.000 0.469 32 R N 0.606 121.134 120.500 0.048 0.000 2.092 32 R HA 0.057 4.397 4.340 -0.001 0.000 0.231 32 R C 0.834 177.181 176.300 0.079 0.000 1.119 32 R CA 0.461 56.585 56.100 0.039 0.000 0.970 32 R CB -0.287 30.028 30.300 0.024 0.000 0.864 32 R HN 0.312 nan 8.270 nan 0.000 0.440 37 F N 2.119 122.070 119.950 0.002 0.000 2.797 37 F HA 0.237 4.764 4.527 -0.001 0.000 0.302 37 F C 0.340 176.141 175.800 0.002 0.000 1.130 37 F CA 0.991 58.992 58.000 0.002 0.000 1.387 37 F CB 0.530 39.531 39.000 0.002 0.000 1.107 37 F HN 0.064 nan 8.300 nan 0.000 0.577 38 D N 0.688 121.161 120.400 0.122 0.000 2.716 38 D HA -0.155 4.485 4.640 -0.001 0.000 0.239 38 D C -0.719 175.633 176.300 0.087 0.000 1.125 38 D CA 0.746 54.792 54.000 0.077 0.000 0.681 38 D CB -0.836 39.992 40.800 0.048 0.000 1.070 38 D HN 0.133 nan 8.370 nan 0.000 0.432 39 V N -2.762 117.209 119.914 0.096 0.000 2.769 39 V HA 0.939 5.058 4.120 -0.001 0.000 0.312 39 V C 1.474 177.597 176.094 0.050 0.000 1.061 39 V CA -0.031 62.311 62.300 0.069 0.000 0.931 39 V CB 1.869 33.725 31.823 0.055 0.000 1.010 39 V HN 0.088 nan 8.190 nan 0.000 0.433 40 G N 1.931 110.770 108.800 0.065 0.000 2.683 40 G HA2 0.375 4.335 3.960 -0.001 0.000 0.213 40 G HA3 0.375 4.335 3.960 -0.001 0.000 0.213 40 G C 0.523 175.402 174.900 -0.034 0.000 1.142 40 G CA 0.769 45.916 45.100 0.078 0.000 0.793 40 G HN 1.369 nan 8.290 nan 0.000 0.534 41 S N -1.423 114.214 115.700 -0.104 0.000 2.671 41 S HA 0.814 5.284 4.470 -0.001 0.000 0.277 41 S C -1.223 173.121 174.600 -0.427 0.000 1.165 41 S CA -0.871 57.085 58.200 -0.407 0.000 0.822 41 S CB 2.089 64.940 63.200 -0.583 0.000 1.150 41 S HN 0.052 nan 8.310 nan 0.000 0.479 42 L N 0.349 121.071 121.223 -0.835 0.000 2.409 42 L HA 0.797 5.136 4.340 -0.001 0.000 0.255 42 L C -1.209 175.262 176.870 -0.665 0.000 1.027 42 L CA -1.232 53.216 54.840 -0.653 0.000 0.834 42 L CB 2.321 43.976 42.059 -0.673 0.000 1.426 42 L HN 0.793 nan 8.230 nan 0.000 0.411 43 V N -0.944 118.822 119.914 -0.247 0.000 2.715 43 V HA 0.656 4.776 4.120 -0.001 0.000 0.310 43 V C -0.358 175.726 176.094 -0.016 0.000 1.054 43 V CA -0.844 61.437 62.300 -0.031 0.000 0.928 43 V CB 1.802 33.682 31.823 0.096 0.000 1.007 43 V HN 0.382 nan 8.190 nan 0.000 0.437 44 V N 4.555 124.514 119.914 0.075 0.000 2.465 44 V HA 0.503 4.623 4.120 -0.001 0.000 0.279 44 V C 0.005 176.137 176.094 0.064 0.000 1.045 44 V CA -0.191 62.171 62.300 0.103 0.000 0.938 44 V CB 1.213 33.129 31.823 0.154 0.000 0.986 44 V HN 0.749 nan 8.190 nan 0.000 0.467 45 I N 4.782 125.379 120.570 0.045 0.000 2.465 45 I HA 0.424 4.593 4.170 -0.001 0.000 0.291 45 I C -0.059 176.074 176.117 0.027 0.000 1.014 45 I CA -0.780 60.537 61.300 0.029 0.000 1.093 45 I CB 2.004 40.011 38.000 0.013 0.000 1.267 45 I HN 0.755 nan 8.210 nan 0.000 0.431 46 N N 3.791 122.504 118.700 0.023 0.000 2.364 46 N HA 0.103 4.842 4.740 -0.001 0.000 0.264 46 N C 0.376 175.894 175.510 0.014 0.000 1.263 46 N CA -0.362 52.699 53.050 0.019 0.000 0.959 46 N CB 0.458 38.956 38.487 0.018 0.000 1.204 46 N HN 0.434 nan 8.380 nan 0.000 0.550 47 D N -0.692 119.715 120.400 0.012 0.000 2.149 47 D HA -0.147 4.493 4.640 -0.001 0.000 0.198 47 D C 0.375 176.679 176.300 0.007 0.000 0.990 47 D CA 1.307 55.312 54.000 0.009 0.000 0.839 47 D CB -0.257 40.548 40.800 0.008 0.000 0.948 47 D HN 0.577 nan 8.370 nan 0.000 0.460 48 D N -0.294 120.111 120.400 0.007 0.000 2.350 48 D HA 0.024 4.664 4.640 -0.001 0.000 0.216 48 D C 1.648 177.951 176.300 0.004 0.000 0.968 48 D CA 1.070 55.073 54.000 0.005 0.000 0.894 48 D CB -0.069 40.735 40.800 0.006 0.000 0.909 48 D HN 0.347 nan 8.370 nan 0.000 0.520 49 G N 0.520 109.323 108.800 0.005 0.000 2.141 49 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.242 49 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.242 49 G C -0.052 174.850 174.900 0.004 0.000 0.982 49 G CA -0.208 44.894 45.100 0.003 0.000 0.662 49 G HN 0.410 nan 8.290 nan 0.000 0.527 50 N N -0.661 118.043 118.700 0.007 0.000 2.456 50 N HA 0.536 5.276 4.740 -0.001 0.000 0.296 50 N C 0.188 175.706 175.510 0.014 0.000 1.102 50 N CA -0.842 52.212 53.050 0.007 0.000 0.924 50 N CB 2.121 40.612 38.487 0.007 0.000 1.186 50 N HN 0.027 nan 8.380 nan 0.000 0.492 51 V N 1.875 121.797 119.914 0.014 0.000 2.637 51 V HA 0.026 4.146 4.120 -0.001 0.000 0.296 51 V C 1.187 177.301 176.094 0.033 0.000 1.046 51 V CA 0.070 62.386 62.300 0.027 0.000 1.066 51 V CB 1.045 32.882 31.823 0.023 0.000 0.968 51 V HN 0.681 nan 8.190 nan 0.000 0.483 52 V N 1.143 121.086 119.914 0.049 0.000 3.451 52 V HA 0.766 4.886 4.120 -0.001 0.000 0.288 52 V C 0.514 176.654 176.094 0.076 0.000 1.502 52 V CA 0.647 62.977 62.300 0.051 0.000 1.026 52 V CB 0.188 32.037 31.823 0.044 0.000 0.840 52 V HN 0.997 nan 8.190 nan 0.000 0.437 53 G N -0.312 108.553 108.800 0.108 0.000 2.559 53 G HA2 0.625 4.585 3.960 -0.001 0.000 0.291 53 G HA3 0.625 4.585 3.960 -0.001 0.000 0.291 53 G C -2.253 172.792 174.900 0.241 0.000 1.424 53 G CA -0.577 44.620 45.100 0.162 0.000 0.786 53 G HN 0.429 nan 8.290 nan 0.000 0.485 54 F N 0.477 120.467 119.950 0.067 0.000 2.635 54 F HA 0.749 5.276 4.527 -0.000 0.000 0.314 54 F C -1.865 173.973 175.800 0.063 0.000 1.119 54 F CA -1.469 56.514 58.000 -0.028 0.000 1.000 54 F CB 1.797 40.763 39.000 -0.057 0.000 1.278 54 F HN 0.757 nan 8.300 nan 0.000 0.446 55 F N 2.223 121.683 119.950 -0.816 0.000 2.628 55 F HA 0.773 5.300 4.527 -0.000 0.000 0.309 55 F C -0.935 174.384 175.800 -0.801 0.000 1.108 55 F CA -0.645 56.987 58.000 -0.613 0.000 0.971 55 F CB 1.151 39.983 39.000 -0.279 0.000 1.279 55 F HN 0.585 nan 8.300 nan 0.000 0.441 56 T N -1.157 113.136 114.554 -0.435 0.000 2.937 56 T HA 0.431 4.781 4.350 -0.001 0.000 0.283 56 T C 0.633 175.276 174.700 -0.095 0.000 1.012 56 T CA -0.845 61.004 62.100 -0.419 0.000 0.997 56 T CB 1.967 70.534 68.868 -0.503 0.000 1.136 56 T HN 0.808 nan 8.240 nan 0.000 0.551 57 K N 0.261 120.618 120.400 -0.072 0.000 2.063 57 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 57 K C 2.547 179.154 176.600 0.011 0.000 1.048 57 K CA 1.506 57.798 56.287 0.008 0.000 0.928 57 K CB -0.512 31.998 32.500 0.017 0.000 0.713 57 K HN 0.576 nan 8.250 nan 0.000 0.442 58 S N 1.315 117.014 115.700 -0.003 0.000 2.359 58 S HA -0.187 4.282 4.470 -0.001 0.000 0.224 58 S C 1.476 176.084 174.600 0.013 0.000 1.035 58 S CA 1.684 59.893 58.200 0.015 0.000 1.018 58 S CB -0.278 62.941 63.200 0.031 0.000 0.876 58 S HN 0.208 nan 8.310 nan 0.000 0.448 59 D N 1.103 121.505 120.400 0.004 0.000 2.144 59 D HA -0.056 4.583 4.640 -0.001 0.000 0.199 59 D C 1.928 178.230 176.300 0.003 0.000 0.984 59 D CA 1.044 55.054 54.000 0.016 0.000 0.834 59 D CB -0.381 40.439 40.800 0.033 0.000 0.955 59 D HN 0.466 nan 8.370 nan 0.000 0.465 60 I N 0.811 121.385 120.570 0.007 0.000 2.208 60 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 60 I C 2.416 178.526 176.117 -0.010 0.000 1.097 60 I CA 0.818 62.105 61.300 -0.022 0.000 1.363 60 I CB -0.164 37.834 38.000 -0.003 0.000 1.051 60 I HN -0.037 nan 8.210 nan 0.000 0.413 61 I N 0.317 120.890 120.570 0.005 0.000 2.179 61 I HA -0.301 3.869 4.170 -0.001 0.000 0.242 61 I C 2.767 178.888 176.117 0.007 0.000 1.088 61 I CA 1.345 62.651 61.300 0.009 0.000 1.357 61 I CB -0.421 37.588 38.000 0.014 0.000 1.051 61 I HN 0.166 nan 8.210 nan 0.000 0.409 62 R N 1.057 121.562 120.500 0.008 0.000 2.152 62 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 62 R C 1.898 178.199 176.300 0.001 0.000 1.117 62 R CA 1.319 57.425 56.100 0.008 0.000 0.981 62 R CB 0.073 30.383 30.300 0.016 0.000 0.870 62 R HN 0.294 nan 8.270 nan 0.000 0.451 63 R N -1.441 119.053 120.500 -0.009 0.000 2.437 63 R HA 0.178 4.518 4.340 -0.001 0.000 0.257 63 R C 0.918 177.201 176.300 -0.029 0.000 0.927 63 R CA -0.138 55.950 56.100 -0.020 0.000 1.078 63 R CB 1.206 31.488 30.300 -0.030 0.000 1.161 63 R HN 0.042 nan 8.270 nan 0.000 0.529 64 V N -0.439 119.462 119.914 -0.022 0.000 3.161 64 V HA 0.023 4.143 4.120 -0.001 0.000 0.221 64 V C 1.774 177.868 176.094 0.000 0.000 1.296 64 V CA 0.160 62.449 62.300 -0.018 0.000 1.306 64 V CB 0.073 31.885 31.823 -0.018 0.000 1.171 64 V HN 0.027 nan 8.190 nan 0.000 0.513 65 I N 1.978 122.554 120.570 0.010 0.000 2.099 65 I HA -0.185 3.985 4.170 -0.001 0.000 0.239 65 I C 2.676 178.800 176.117 0.011 0.000 1.066 65 I CA 2.377 63.688 61.300 0.018 0.000 1.324 65 I CB -1.054 36.957 38.000 0.019 0.000 1.037 65 I HN 0.371 nan 8.210 nan 0.000 0.401 66 V N -0.184 119.734 119.914 0.007 0.000 2.626 66 V HA -0.053 4.067 4.120 -0.001 0.000 0.252 66 V C 0.175 176.270 176.094 0.001 0.000 1.067 66 V CA 1.064 63.367 62.300 0.005 0.000 1.081 66 V CB -2.723 29.103 31.823 0.006 0.000 0.686 66 V HN 0.349 nan 8.190 nan 0.000 0.468 67 P HA 0.275 nan 4.420 nan 0.000 0.239 67 P C 1.357 178.649 177.300 -0.012 0.000 1.188 67 P CA 1.540 64.635 63.100 -0.009 0.000 0.794 67 P CB 0.628 32.320 31.700 -0.013 0.000 0.937 68 G N -0.400 108.394 108.800 -0.011 0.000 2.232 68 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.226 68 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.226 68 G C 0.116 174.996 174.900 -0.033 0.000 0.996 68 G CA -0.250 44.841 45.100 -0.016 0.000 0.626 68 G HN 0.176 nan 8.290 nan 0.000 0.509 69 L N 2.415 123.615 121.223 -0.039 0.000 2.581 69 L HA 0.155 4.495 4.340 -0.001 0.000 0.299 69 L C -0.989 175.825 176.870 -0.092 0.000 1.261 69 L CA 0.065 54.868 54.840 -0.061 0.000 0.866 69 L CB -0.753 41.273 42.059 -0.055 0.000 1.113 69 L HN 0.211 nan 8.230 nan 0.000 0.514 70 P HA 0.024 nan 4.420 nan 0.000 0.276 70 P C 0.095 177.241 177.300 -0.256 0.000 1.230 70 P CA -0.257 62.661 63.100 -0.303 0.000 0.776 70 P CB 0.210 31.720 31.700 -0.316 0.000 0.888 71 Y N 0.985 121.265 120.300 -0.033 0.000 2.680 71 Y HA -0.018 4.531 4.550 -0.001 0.000 0.303 71 Y C 0.674 176.549 175.900 -0.042 0.000 1.166 71 Y CA 0.363 58.439 58.100 -0.039 0.000 1.344 71 Y CB -1.463 36.980 38.460 -0.028 0.000 1.002 71 Y HN 0.248 nan 8.280 nan 0.000 0.537 72 D N 0.449 120.833 120.400 -0.027 0.000 2.402 72 D HA 0.111 4.751 4.640 -0.001 0.000 0.216 72 D C 0.629 176.913 176.300 -0.026 0.000 1.128 72 D CA -0.337 53.684 54.000 0.034 0.000 0.833 72 D CB -0.681 40.121 40.800 0.004 0.000 0.971 72 D HN 0.582 nan 8.370 nan 0.000 0.503 73 I N -3.247 117.290 120.570 -0.055 0.000 3.211 73 I HA 0.461 4.631 4.170 -0.001 0.000 0.297 73 I C -2.400 173.678 176.117 -0.064 0.000 1.095 73 I CA -2.451 58.812 61.300 -0.063 0.000 1.239 73 I CB 0.337 38.292 38.000 -0.075 0.000 1.455 73 I HN -0.348 nan 8.210 nan 0.000 0.630 74 P HA 0.063 nan 4.420 nan 0.000 0.276 74 P C 0.974 178.202 177.300 -0.120 0.000 1.243 74 P CA -0.414 62.645 63.100 -0.068 0.000 0.768 74 P CB 1.186 32.860 31.700 -0.045 0.000 0.856 75 V N 2.070 121.882 119.914 -0.170 0.000 2.794 75 V HA -0.268 3.852 4.120 -0.001 0.000 0.260 75 V C 1.744 177.706 176.094 -0.220 0.000 1.103 75 V CA 1.879 63.971 62.300 -0.347 0.000 1.125 75 V CB -1.287 30.250 31.823 -0.477 0.000 0.702 75 V HN 0.580 nan 8.190 nan 0.000 0.494 76 E N 1.128 121.272 120.200 -0.093 0.000 2.265 76 E HA -0.277 4.073 4.350 -0.001 0.000 0.196 76 E C 2.348 178.921 176.600 -0.044 0.000 0.996 76 E CA 1.365 57.744 56.400 -0.035 0.000 0.832 76 E CB -0.093 29.599 29.700 -0.013 0.000 0.756 76 E HN 0.725 nan 8.360 nan 0.000 0.491 77 R N 0.709 121.165 120.500 -0.073 0.000 2.246 77 R HA 0.093 4.432 4.340 -0.001 0.000 0.199 77 R C 1.368 177.626 176.300 -0.071 0.000 0.984 77 R CA 0.317 56.381 56.100 -0.061 0.000 1.015 77 R CB 0.018 30.281 30.300 -0.061 0.000 0.930 77 R HN 0.244 nan 8.270 nan 0.000 0.475 81 R N 0.794 121.349 120.500 0.092 0.000 2.335 81 R HA 0.204 4.544 4.340 -0.001 0.000 0.210 81 R C -0.008 176.324 176.300 0.053 0.000 0.892 81 R CA -0.103 56.040 56.100 0.071 0.000 1.048 81 R CB 0.240 30.571 30.300 0.053 0.000 1.067 81 R HN 0.337 nan 8.270 nan 0.000 0.524 82 N N 1.392 120.123 118.700 0.053 0.000 2.868 82 N HA 0.106 4.845 4.740 -0.001 0.000 0.252 82 N C -1.339 174.179 175.510 0.013 0.000 1.130 82 N CA -0.104 52.965 53.050 0.032 0.000 1.026 82 N CB 0.491 39.003 38.487 0.040 0.000 1.335 82 N HN -0.143 nan 8.380 nan 0.000 0.516 83 L N 2.998 124.216 121.223 -0.008 0.000 2.433 83 L HA 0.199 4.539 4.340 -0.001 0.000 0.275 83 L C -0.189 176.618 176.870 -0.105 0.000 1.128 83 L CA -0.128 54.677 54.840 -0.058 0.000 0.875 83 L CB -0.223 41.800 42.059 -0.060 0.000 1.171 83 L HN 0.342 nan 8.230 nan 0.000 0.463 84 I N 3.237 123.713 120.570 -0.158 0.000 2.325 84 I HA 0.460 4.629 4.170 -0.001 0.000 0.291 84 I C 0.794 176.795 176.117 -0.194 0.000 1.019 84 I CA 0.017 61.176 61.300 -0.236 0.000 1.302 84 I CB 1.032 38.793 38.000 -0.398 0.000 1.401 84 I HN 0.706 nan 8.210 nan 0.000 0.485 85 T N 2.658 117.122 114.554 -0.151 0.000 2.887 85 T HA 0.969 5.318 4.350 -0.001 0.000 0.292 85 T C -0.672 173.978 174.700 -0.084 0.000 1.087 85 T CA -0.829 61.201 62.100 -0.117 0.000 1.009 85 T CB 1.948 70.757 68.868 -0.099 0.000 1.203 85 T HN 0.724 nan 8.240 nan 0.000 0.518 86 A N 1.191 123.973 122.820 -0.064 0.000 2.469 86 A HA 0.743 5.063 4.320 -0.001 0.000 0.299 86 A C -0.446 177.109 177.584 -0.048 0.000 1.098 86 A CA -1.021 50.985 52.037 -0.051 0.000 0.737 86 A CB 1.439 20.410 19.000 -0.048 0.000 1.312 86 A HN 0.962 nan 8.150 nan 0.000 0.414 87 N N 0.212 118.885 118.700 -0.046 0.000 2.508 87 N HA 0.207 4.946 4.740 -0.001 0.000 0.285 87 N C 1.439 176.920 175.510 -0.048 0.000 1.144 87 N CA 0.291 53.315 53.050 -0.042 0.000 0.978 87 N CB 1.735 40.200 38.487 -0.036 0.000 1.180 87 N HN 0.750 nan 8.380 nan 0.000 0.484 88 V N 0.733 120.621 119.914 -0.043 0.000 2.453 88 V HA -0.147 3.972 4.120 -0.001 0.000 0.252 88 V C 1.189 177.247 176.094 -0.059 0.000 1.068 88 V CA 1.489 63.760 62.300 -0.048 0.000 1.070 88 V CB -0.539 31.261 31.823 -0.038 0.000 0.664 88 V HN 0.608 nan 8.190 nan 0.000 0.461 89 N N -0.151 118.517 118.700 -0.052 0.000 2.270 89 N HA 0.091 4.830 4.740 -0.001 0.000 0.198 89 N C 0.399 175.876 175.510 -0.055 0.000 1.117 89 N CA 0.418 53.435 53.050 -0.054 0.000 0.845 89 N CB 0.210 38.671 38.487 -0.043 0.000 0.980 89 N HN 0.523 nan 8.380 nan 0.000 0.486 90 T N 4.008 118.526 114.554 -0.060 0.000 2.834 90 T HA 0.115 4.464 4.350 -0.001 0.000 0.298 90 T C -2.312 172.344 174.700 -0.073 0.000 0.966 90 T CA -0.815 61.250 62.100 -0.059 0.000 1.141 90 T CB 1.302 70.134 68.868 -0.060 0.000 0.905 90 T HN 0.148 nan 8.240 nan 0.000 0.535 91 P HA 0.055 nan 4.420 nan 0.000 0.271 91 P C 1.039 178.300 177.300 -0.065 0.000 1.216 91 P CA -0.549 62.521 63.100 -0.049 0.000 0.776 91 P CB 0.755 32.438 31.700 -0.029 0.000 0.881 92 L N 4.487 125.676 121.223 -0.056 0.000 2.051 92 L HA -0.184 4.156 4.340 -0.001 0.000 0.214 92 L C 2.501 179.330 176.870 -0.068 0.000 1.076 92 L CA 2.908 57.690 54.840 -0.097 0.000 0.758 92 L CB -1.743 40.311 42.059 -0.007 0.000 0.890 92 L HN 0.587 nan 8.230 nan 0.000 0.433 93 G N -1.325 107.459 108.800 -0.027 0.000 2.476 93 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.218 93 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.218 93 G C 1.481 176.374 174.900 -0.011 0.000 1.164 93 G CA 0.980 46.073 45.100 -0.012 0.000 0.768 93 G HN 0.492 nan 8.290 nan 0.000 0.560 94 E N 0.335 120.523 120.200 -0.019 0.000 2.106 94 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 94 E C 2.638 179.232 176.600 -0.009 0.000 0.984 94 E CA 1.017 57.410 56.400 -0.011 0.000 0.806 94 E CB -0.433 29.257 29.700 -0.017 0.000 0.750 94 E HN 0.231 nan 8.360 nan 0.000 0.458 95 V N 0.994 120.885 119.914 -0.039 0.000 2.261 95 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 95 V C 2.553 178.668 176.094 0.034 0.000 1.047 95 V CA 1.857 64.139 62.300 -0.031 0.000 1.015 95 V CB -0.650 31.089 31.823 -0.139 0.000 0.642 95 V HN 0.302 nan 8.190 nan 0.000 0.446 96 L N -0.217 121.026 121.223 0.033 0.000 2.079 96 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 96 L C 2.757 179.663 176.870 0.060 0.000 1.081 96 L CA 1.952 56.835 54.840 0.072 0.000 0.752 96 L CB -0.726 41.366 42.059 0.056 0.000 0.896 96 L HN 0.337 nan 8.230 nan 0.000 0.433 97 R N 1.263 121.788 120.500 0.042 0.000 2.070 97 R HA -0.144 4.195 4.340 -0.001 0.000 0.233 97 R C 1.472 177.812 176.300 0.067 0.000 1.137 97 R CA 0.993 57.119 56.100 0.042 0.000 0.945 97 R CB -0.036 30.281 30.300 0.030 0.000 0.845 97 R HN 0.175 nan 8.270 nan 0.000 0.430 101 E N 0.026 120.256 120.200 0.050 0.000 2.058 101 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 101 E C 1.295 177.835 176.600 -0.100 0.000 0.997 101 E CA 1.780 58.165 56.400 -0.024 0.000 0.801 101 E CB -0.158 29.527 29.700 -0.025 0.000 0.746 101 E HN 0.787 nan 8.360 nan 0.000 0.450 102 H N -0.446 118.642 119.070 0.030 0.000 2.539 102 H HA 0.281 4.837 4.556 -0.001 0.000 0.267 102 H C -0.176 175.177 175.328 0.043 0.000 0.982 102 H CA 0.342 56.411 56.048 0.035 0.000 1.146 102 H CB 0.241 30.024 29.762 0.035 0.000 1.382 102 H HN 0.067 nan 8.280 nan 0.000 0.577 103 R N 0.593 121.163 120.500 0.118 0.000 3.205 103 R HA -0.143 4.197 4.340 -0.001 0.000 0.249 103 R C -0.831 175.541 176.300 0.119 0.000 0.937 103 R CA 0.732 56.887 56.100 0.093 0.000 0.641 103 R CB -2.331 28.006 30.300 0.062 0.000 1.114 103 R HN 0.492 nan 8.270 nan 0.000 0.451 104 I N -3.499 117.152 120.570 0.136 0.000 2.785 104 I HA 0.408 4.578 4.170 -0.001 0.000 0.302 104 I C 0.476 176.679 176.117 0.144 0.000 1.069 104 I CA -1.156 60.238 61.300 0.156 0.000 1.045 104 I CB 2.257 40.353 38.000 0.160 0.000 1.236 104 I HN -0.040 nan 8.210 nan 0.000 0.429 105 K N 1.805 122.329 120.400 0.207 0.000 2.414 105 K HA 0.323 4.643 4.320 -0.001 0.000 0.204 105 K C -1.081 175.455 176.600 -0.107 0.000 1.026 105 K CA -0.271 56.059 56.287 0.071 0.000 1.108 105 K CB 0.147 32.683 32.500 0.059 0.000 0.855 105 K HN 0.640 nan 8.250 nan 0.000 0.517 106 H N 0.028 119.132 119.070 0.057 0.000 3.026 106 H HA 0.394 4.950 4.556 -0.000 0.000 0.352 106 H C -1.600 173.713 175.328 -0.024 0.000 1.090 106 H CA -0.549 55.529 56.048 0.050 0.000 1.268 106 H CB 1.930 31.823 29.762 0.218 0.000 1.816 106 H HN -0.014 nan 8.280 nan 0.000 0.518 107 I N 3.741 124.344 120.570 0.055 0.000 2.512 107 I HA 0.305 4.474 4.170 -0.001 0.000 0.287 107 I C -1.025 175.038 176.117 -0.091 0.000 1.069 107 I CA -0.733 60.545 61.300 -0.036 0.000 1.056 107 I CB 0.916 38.947 38.000 0.053 0.000 1.229 107 I HN 0.466 nan 8.210 nan 0.000 0.429 108 L N 7.152 128.223 121.223 -0.254 0.000 2.461 108 L HA 0.266 4.606 4.340 -0.001 0.000 0.272 108 L C -0.297 176.514 176.870 -0.100 0.000 1.197 108 L CA -0.209 54.498 54.840 -0.222 0.000 0.836 108 L CB 0.550 42.415 42.059 -0.325 0.000 1.105 108 L HN 0.435 nan 8.230 nan 0.000 0.477 109 I N 2.618 123.155 120.570 -0.055 0.000 2.441 109 I HA 0.392 4.562 4.170 -0.001 0.000 0.295 109 I C 0.010 176.104 176.117 -0.038 0.000 0.994 109 I CA -0.365 60.916 61.300 -0.032 0.000 1.144 109 I CB 1.548 39.548 38.000 0.000 0.000 1.314 109 I HN 0.593 nan 8.210 nan 0.000 0.445 110 E N 5.959 126.136 120.200 -0.039 0.000 2.336 110 E HA 0.459 4.809 4.350 -0.001 0.000 0.267 110 E C -1.625 174.958 176.600 -0.029 0.000 0.906 110 E CA -0.534 55.846 56.400 -0.035 0.000 0.781 110 E CB 2.877 32.554 29.700 -0.039 0.000 1.261 110 E HN 0.661 nan 8.360 nan 0.000 0.436 111 E N 1.983 122.168 120.200 -0.024 0.000 2.283 111 E HA 0.188 4.538 4.350 -0.001 0.000 0.258 111 E C -0.939 175.650 176.600 -0.019 0.000 0.893 111 E CA -0.182 56.206 56.400 -0.022 0.000 0.798 111 E CB 0.586 30.275 29.700 -0.019 0.000 1.242 111 E HN 0.657 nan 8.360 nan 0.000 0.414 112 E N 2.330 122.519 120.200 -0.018 0.000 2.586 112 E HA -0.314 4.036 4.350 -0.001 0.000 0.259 112 E C 0.581 177.172 176.600 -0.015 0.000 1.107 112 E CA 0.569 56.960 56.400 -0.015 0.000 0.754 112 E CB -1.357 28.336 29.700 -0.013 0.000 1.335 112 E HN 1.058 nan 8.360 nan 0.000 0.411 113 G N -0.418 108.371 108.800 -0.018 0.000 2.176 113 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.253 113 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.253 113 G C 0.041 174.931 174.900 -0.017 0.000 0.979 113 G CA 0.581 45.670 45.100 -0.018 0.000 0.641 113 G HN 0.088 nan 8.290 nan 0.000 0.530 114 K N 0.959 121.349 120.400 -0.017 0.000 2.235 114 K HA 0.519 4.839 4.320 -0.001 0.000 0.266 114 K C 0.565 177.153 176.600 -0.019 0.000 0.980 114 K CA -1.031 55.246 56.287 -0.015 0.000 0.849 114 K CB 1.703 34.196 32.500 -0.011 0.000 1.098 114 K HN 0.142 nan 8.250 nan 0.000 0.445 115 I N 3.652 124.209 120.570 -0.020 0.000 2.662 115 I HA -0.083 4.087 4.170 -0.001 0.000 0.285 115 I C 1.404 177.511 176.117 -0.017 0.000 1.161 115 I CA 0.384 61.669 61.300 -0.025 0.000 1.415 115 I CB -0.185 37.799 38.000 -0.026 0.000 1.385 115 I HN 0.410 nan 8.210 nan 0.000 0.552 116 V N 3.245 123.149 119.914 -0.016 0.000 3.432 116 V HA 0.766 4.886 4.120 -0.001 0.000 0.298 116 V C 0.471 176.564 176.094 -0.001 0.000 1.464 116 V CA 0.528 62.823 62.300 -0.009 0.000 1.046 116 V CB 0.239 32.056 31.823 -0.010 0.000 0.887 116 V HN 0.931 nan 8.190 nan 0.000 0.441 117 G N -0.233 108.567 108.800 0.001 0.000 2.317 117 G HA2 0.522 4.481 3.960 -0.001 0.000 0.293 117 G HA3 0.522 4.481 3.960 -0.001 0.000 0.293 117 G C -2.055 172.859 174.900 0.022 0.000 1.287 117 G CA 0.020 45.131 45.100 0.019 0.000 0.850 117 G HN 0.531 nan 8.290 nan 0.000 0.515 118 I N -1.227 119.378 120.570 0.057 0.000 3.004 118 I HA 0.791 4.961 4.170 -0.001 0.000 0.305 118 I C -2.044 174.165 176.117 0.154 0.000 1.312 118 I CA -1.257 60.085 61.300 0.069 0.000 0.992 118 I CB 2.404 40.444 38.000 0.067 0.000 1.282 118 I HN 0.618 nan 8.210 nan 0.000 0.449 119 F N 5.149 125.092 119.950 -0.010 0.000 2.507 119 F HA 0.637 5.164 4.527 -0.001 0.000 0.328 119 F C -0.298 175.484 175.800 -0.029 0.000 1.136 119 F CA -0.097 57.900 58.000 -0.006 0.000 0.930 119 F CB 1.574 40.574 39.000 -0.000 0.000 1.166 119 F HN 0.537 nan 8.300 nan 0.000 0.436 120 T N 2.692 116.827 114.554 -0.698 0.000 2.905 120 T HA 0.440 4.790 4.350 -0.001 0.000 0.283 120 T C 0.956 175.179 174.700 -0.795 0.000 1.031 120 T CA -0.832 60.895 62.100 -0.622 0.000 1.002 120 T CB 1.320 69.895 68.868 -0.487 0.000 1.200 120 T HN 0.605 nan 8.240 nan 0.000 0.560 121 L N 0.483 121.397 121.223 -0.515 0.000 2.291 121 L HA 0.001 4.341 4.340 -0.001 0.000 0.214 121 L C 2.826 179.511 176.870 -0.310 0.000 1.120 121 L CA 0.648 55.270 54.840 -0.362 0.000 0.799 121 L CB -0.541 41.389 42.059 -0.214 0.000 0.925 121 L HN 0.715 nan 8.230 nan 0.000 0.446 122 S N -0.430 115.087 115.700 -0.306 0.000 2.387 122 S HA -0.145 4.325 4.470 -0.001 0.000 0.226 122 S C 1.475 175.952 174.600 -0.205 0.000 1.026 122 S CA 0.973 59.053 58.200 -0.200 0.000 0.972 122 S CB -0.111 62.999 63.200 -0.150 0.000 0.814 122 S HN 0.448 nan 8.310 nan 0.000 0.477 123 D N 1.182 121.385 120.400 -0.328 0.000 2.178 123 D HA -0.038 4.601 4.640 -0.001 0.000 0.202 123 D C 1.879 178.064 176.300 -0.193 0.000 0.974 123 D CA 0.476 54.326 54.000 -0.250 0.000 0.841 123 D CB -0.236 40.356 40.800 -0.348 0.000 0.953 123 D HN 0.241 nan 8.370 nan 0.000 0.478 124 L N 1.141 122.152 121.223 -0.352 0.000 2.046 124 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 124 L C 2.185 179.003 176.870 -0.086 0.000 1.077 124 L CA 1.295 56.071 54.840 -0.106 0.000 0.747 124 L CB -0.754 41.243 42.059 -0.105 0.000 0.896 124 L HN 0.003 nan 8.230 nan 0.000 0.432 125 L N -0.901 120.260 121.223 -0.103 0.000 2.012 125 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 125 L C 2.523 179.364 176.870 -0.049 0.000 1.073 125 L CA 1.518 56.317 54.840 -0.069 0.000 0.748 125 L CB -0.443 41.576 42.059 -0.066 0.000 0.891 125 L HN 0.289 nan 8.230 nan 0.000 0.431 126 E N 0.217 120.393 120.200 -0.041 0.000 2.077 126 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 126 E C 2.199 178.798 176.600 -0.001 0.000 0.989 126 E CA 1.355 57.751 56.400 -0.007 0.000 0.800 126 E CB -0.373 29.336 29.700 0.015 0.000 0.746 126 E HN 0.667 nan 8.360 nan 0.000 0.452 127 A N 0.845 123.645 122.820 -0.033 0.000 1.933 127 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 127 A C 2.472 179.971 177.584 -0.143 0.000 1.175 127 A CA 1.746 53.696 52.037 -0.146 0.000 0.628 127 A CB -0.469 18.220 19.000 -0.518 0.000 0.814 127 A HN 0.183 nan 8.150 nan 0.000 0.444 128 S N -0.363 115.273 115.700 -0.107 0.000 2.400 128 S HA -0.151 4.319 4.470 -0.001 0.000 0.232 128 S C 1.906 176.485 174.600 -0.035 0.000 1.025 128 S CA 1.469 59.626 58.200 -0.072 0.000 0.993 128 S CB -0.250 62.917 63.200 -0.054 0.000 0.808 128 S HN 0.654 nan 8.310 nan 0.000 0.478 129 R N 0.487 120.975 120.500 -0.020 0.000 2.276 129 R HA 0.197 4.537 4.340 -0.001 0.000 0.196 129 R C 0.518 176.827 176.300 0.015 0.000 0.961 129 R CA 0.000 56.099 56.100 -0.002 0.000 1.024 129 R CB 0.100 30.400 30.300 -0.000 0.000 0.940 129 R HN 0.199 nan 8.270 nan 0.000 0.480 130 R N 1.227 121.745 120.500 0.029 0.000 2.570 130 R HA 0.029 4.369 4.340 -0.001 0.000 0.277 130 R C 0.971 177.300 176.300 0.048 0.000 1.039 130 R CA 0.092 56.226 56.100 0.057 0.000 1.065 130 R CB 0.525 30.894 30.300 0.115 0.000 0.964 130 R HN -0.013 nan 8.270 nan 0.000 0.428 131 R N 2.259 122.784 120.500 0.043 0.000 2.223 131 R HA 0.175 4.515 4.340 -0.001 0.000 0.198 131 R C 0.323 176.645 176.300 0.037 0.000 0.984 131 R CA 0.606 56.726 56.100 0.033 0.000 1.018 131 R CB -0.001 30.314 30.300 0.024 0.000 0.945 131 R HN 0.446 nan 8.270 nan 0.000 0.479 132 L N 1.420 122.670 121.223 0.046 0.000 2.334 132 L HA 0.339 4.678 4.340 -0.001 0.000 0.272 132 L C 0.258 177.162 176.870 0.057 0.000 1.020 132 L CA -0.831 54.033 54.840 0.041 0.000 0.812 132 L CB 1.462 43.539 42.059 0.030 0.000 1.264 132 L HN -0.178 nan 8.230 nan 0.000 0.439 133 E N 0.617 120.843 120.200 0.043 0.000 2.227 133 E HA 0.392 4.742 4.350 -0.001 0.000 0.268 133 E C -0.863 175.743 176.600 0.011 0.000 0.990 133 E CA -0.482 55.946 56.400 0.047 0.000 0.856 133 E CB 1.963 31.687 29.700 0.040 0.000 1.159 133 E HN 0.392 nan 8.360 nan 0.000 0.401 134 T N 1.273 115.815 114.554 -0.020 0.000 2.770 134 T HA 0.470 4.820 4.350 -0.001 0.000 0.297 134 T C 0.293 174.963 174.700 -0.050 0.000 0.997 134 T CA -0.491 61.577 62.100 -0.053 0.000 0.949 134 T CB 0.978 69.778 68.868 -0.114 0.000 0.941 134 T HN 0.541 nan 8.240 nan 0.000 0.457 135 A N 0.000 122.800 122.820 -0.033 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 135 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 135 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486