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 2i5r_1_B DATA FIRST_RESID 2 DATA SEQUENCE RRVEKVIIVE GRSDKQKVAA VLNEPVVIVC TNGTISDARL EELADELEGY DATA SEQUENCE DVYLLADADE AGEKLRRQFR RMFPEAEHLY IDRAYREVAA APIWHLAQVL DATA SEQUENCE LRARFDVRIE SLMRGRGE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.012 0.000 0.893 2 R CA 0.000 56.105 56.100 0.008 0.000 0.921 2 R CB 0.000 30.306 30.300 0.009 0.000 0.687 3 R N 1.651 122.153 120.500 0.003 0.000 2.537 3 R HA 0.196 4.527 4.340 -0.016 0.000 0.280 3 R C -0.268 176.042 176.300 0.018 0.000 1.058 3 R CA 0.125 56.227 56.100 0.002 0.000 1.057 3 R CB 0.784 31.067 30.300 -0.028 0.000 0.973 3 R HN -0.179 nan 8.270 nan 0.000 0.438 4 V N 5.416 125.363 119.914 0.054 0.000 2.389 4 V HA 0.099 4.210 4.120 -0.016 0.000 0.264 4 V C 0.398 176.577 176.094 0.141 0.000 1.049 4 V CA 0.272 62.637 62.300 0.108 0.000 0.932 4 V CB 1.133 33.041 31.823 0.143 0.000 1.011 4 V HN 0.943 nan 8.190 nan 0.000 0.475 5 E N 2.799 123.062 120.200 0.104 0.000 2.641 5 E HA 0.212 4.552 4.350 -0.016 0.000 0.224 5 E C -0.094 176.649 176.600 0.238 0.000 0.951 5 E CA -0.184 56.219 56.400 0.007 0.000 1.102 5 E CB 0.867 30.509 29.700 -0.097 0.000 1.091 5 E HN 0.601 nan 8.360 nan 0.000 0.507 6 K N 1.227 121.804 120.400 0.295 0.000 2.164 6 K HA 0.555 4.866 4.320 -0.016 0.000 0.258 6 K C -0.878 175.947 176.600 0.375 0.000 0.951 6 K CA -0.648 55.845 56.287 0.345 0.000 0.844 6 K CB 2.858 35.511 32.500 0.256 0.000 1.099 6 K HN -0.206 nan 8.250 nan 0.000 0.435 7 V N 3.973 124.120 119.914 0.389 0.000 2.638 7 V HA 0.433 4.544 4.120 -0.016 0.000 0.306 7 V C -0.593 175.674 176.094 0.289 0.000 1.052 7 V CA -0.830 61.619 62.300 0.248 0.000 0.885 7 V CB 1.669 33.579 31.823 0.146 0.000 0.999 7 V HN 0.646 nan 8.190 nan 0.000 0.424 8 I N 5.307 125.964 120.570 0.144 0.000 2.378 8 I HA 0.509 4.670 4.170 -0.016 0.000 0.291 8 I C -0.581 175.532 176.117 -0.006 0.000 0.992 8 I CA -0.414 60.914 61.300 0.047 0.000 1.154 8 I CB 1.796 39.719 38.000 -0.129 0.000 1.315 8 I HN 0.423 nan 8.210 nan 0.000 0.448 9 I N 7.088 127.634 120.570 -0.040 0.000 2.354 9 I HA 0.442 4.603 4.170 -0.016 0.000 0.292 9 I C -0.086 175.955 176.117 -0.126 0.000 0.989 9 I CA -0.708 60.562 61.300 -0.050 0.000 1.188 9 I CB 1.605 39.604 38.000 -0.000 0.000 1.342 9 I HN 0.333 nan 8.210 nan 0.000 0.457 10 V N 1.895 121.756 119.914 -0.088 0.000 3.155 10 V HA 0.506 4.617 4.120 -0.016 0.000 0.313 10 V C 0.368 176.426 176.094 -0.061 0.000 1.162 10 V CA -0.544 61.695 62.300 -0.102 0.000 1.048 10 V CB 1.865 33.630 31.823 -0.097 0.000 1.092 10 V HN 0.757 nan 8.190 nan 0.000 0.447 11 E N 1.096 121.262 120.200 -0.057 0.000 2.140 11 E HA 0.334 4.674 4.350 -0.016 0.000 0.191 11 E C 0.852 177.443 176.600 -0.016 0.000 0.973 11 E CA 0.999 57.383 56.400 -0.026 0.000 0.829 11 E CB 0.389 30.074 29.700 -0.025 0.000 0.781 11 E HN 0.961 nan 8.360 nan 0.000 0.466 12 G N -0.362 108.422 108.800 -0.027 0.000 2.680 12 G HA2 0.249 4.200 3.960 -0.016 0.000 0.290 12 G HA3 0.249 4.200 3.960 -0.016 0.000 0.290 12 G C -0.181 174.702 174.900 -0.028 0.000 1.355 12 G CA -0.636 44.451 45.100 -0.022 0.000 0.903 12 G HN -0.083 nan 8.290 nan 0.000 0.474 13 R N -0.320 120.166 120.500 -0.023 0.000 2.081 13 R HA -0.137 4.194 4.340 -0.016 0.000 0.235 13 R C 2.677 178.958 176.300 -0.033 0.000 1.131 13 R CA 2.510 58.595 56.100 -0.025 0.000 0.960 13 R CB -0.292 29.997 30.300 -0.019 0.000 0.856 13 R HN 0.551 nan 8.270 nan 0.000 0.436 14 S N 0.458 116.138 115.700 -0.033 0.000 2.399 14 S HA -0.129 4.332 4.470 -0.016 0.000 0.231 14 S C 1.300 175.868 174.600 -0.053 0.000 1.022 14 S CA 1.330 59.507 58.200 -0.039 0.000 0.983 14 S CB -0.243 62.936 63.200 -0.034 0.000 0.803 14 S HN 0.339 nan 8.310 nan 0.000 0.480 15 D N 2.106 122.473 120.400 -0.055 0.000 2.097 15 D HA -0.080 4.550 4.640 -0.016 0.000 0.195 15 D C 1.879 178.129 176.300 -0.083 0.000 0.989 15 D CA 1.414 55.370 54.000 -0.073 0.000 0.827 15 D CB -0.378 40.378 40.800 -0.073 0.000 0.966 15 D HN 0.580 nan 8.370 nan 0.000 0.456 16 K N 0.691 121.050 120.400 -0.069 0.000 2.057 16 K HA -0.181 4.129 4.320 -0.016 0.000 0.207 16 K C 2.077 178.636 176.600 -0.069 0.000 1.049 16 K CA 1.220 57.465 56.287 -0.069 0.000 0.931 16 K CB 0.058 32.529 32.500 -0.050 0.000 0.714 16 K HN 0.082 nan 8.250 nan 0.000 0.440 17 Q N 0.250 120.015 119.800 -0.058 0.000 2.084 17 Q HA -0.124 4.206 4.340 -0.016 0.000 0.202 17 Q C 2.103 178.064 176.000 -0.066 0.000 0.978 17 Q CA 1.538 57.309 55.803 -0.054 0.000 0.844 17 Q CB 0.037 28.749 28.738 -0.043 0.000 0.898 17 Q HN 0.251 nan 8.270 nan 0.000 0.426 18 K N 0.053 120.406 120.400 -0.078 0.000 2.025 18 K HA -0.115 4.195 4.320 -0.016 0.000 0.207 18 K C 2.126 178.659 176.600 -0.113 0.000 1.049 18 K CA 1.220 57.450 56.287 -0.093 0.000 0.933 18 K CB -0.110 32.327 32.500 -0.106 0.000 0.714 18 K HN 0.051 nan 8.250 nan 0.000 0.438 19 V N 1.475 121.311 119.914 -0.129 0.000 2.287 19 V HA -0.277 3.834 4.120 -0.016 0.000 0.248 19 V C 2.396 178.405 176.094 -0.141 0.000 1.053 19 V CA 2.072 64.272 62.300 -0.166 0.000 1.027 19 V CB -0.739 30.969 31.823 -0.193 0.000 0.646 19 V HN 0.363 nan 8.190 nan 0.000 0.447 20 A N -0.027 122.730 122.820 -0.104 0.000 1.948 20 A HA -0.176 4.134 4.320 -0.016 0.000 0.220 20 A C 2.350 179.896 177.584 -0.064 0.000 1.177 20 A CA 2.203 54.194 52.037 -0.076 0.000 0.636 20 A CB -0.725 18.243 19.000 -0.055 0.000 0.815 20 A HN 0.622 nan 8.150 nan 0.000 0.449 21 A N -0.429 122.352 122.820 -0.065 0.000 2.066 21 A HA 0.135 4.446 4.320 -0.016 0.000 0.218 21 A C 2.104 179.658 177.584 -0.050 0.000 1.157 21 A CA 1.713 53.720 52.037 -0.050 0.000 0.670 21 A CB -0.705 18.265 19.000 -0.050 0.000 0.804 21 A HN 1.200 nan 8.150 nan 0.000 0.453 22 V N -3.040 116.831 119.914 -0.071 0.000 3.471 22 V HA 0.343 4.453 4.120 -0.016 0.000 0.258 22 V C 0.776 176.836 176.094 -0.057 0.000 1.192 22 V CA -0.087 62.174 62.300 -0.065 0.000 1.116 22 V CB -0.763 31.007 31.823 -0.089 0.000 0.792 22 V HN 0.267 nan 8.190 nan 0.000 0.459 23 L N 1.988 123.171 121.223 -0.067 0.000 2.417 23 L HA 0.369 4.700 4.340 -0.016 0.000 0.268 23 L C 0.924 177.790 176.870 -0.006 0.000 1.158 23 L CA 0.219 55.035 54.840 -0.041 0.000 0.819 23 L CB 0.446 42.473 42.059 -0.053 0.000 1.112 23 L HN 0.225 nan 8.230 nan 0.000 0.458 24 N N 0.991 119.702 118.700 0.019 0.000 2.291 24 N HA 0.087 4.818 4.740 -0.016 0.000 0.244 24 N C -0.955 174.575 175.510 0.034 0.000 1.216 24 N CA -0.268 52.794 53.050 0.022 0.000 0.879 24 N CB 0.589 39.088 38.487 0.020 0.000 1.167 24 N HN 0.735 nan 8.380 nan 0.000 0.515 25 E N -0.983 119.247 120.200 0.050 0.000 2.408 25 E HA 0.542 4.882 4.350 -0.016 0.000 0.275 25 E C -2.862 173.776 176.600 0.064 0.000 0.935 25 E CA -2.104 54.330 56.400 0.057 0.000 0.775 25 E CB 1.272 31.015 29.700 0.072 0.000 1.277 25 E HN -0.086 nan 8.360 nan 0.000 0.455 26 P HA 0.163 nan 4.420 nan 0.000 0.271 26 P C -0.828 176.531 177.300 0.098 0.000 1.220 26 P CA -0.304 62.835 63.100 0.064 0.000 0.768 26 P CB 0.866 32.600 31.700 0.057 0.000 0.848 27 V N 3.387 123.356 119.914 0.093 0.000 2.888 27 V HA 0.180 4.291 4.120 -0.016 0.000 0.309 27 V C -0.004 176.141 176.094 0.085 0.000 1.114 27 V CA -0.942 61.437 62.300 0.131 0.000 0.940 27 V CB 2.585 34.497 31.823 0.148 0.000 1.021 27 V HN 0.234 nan 8.190 nan 0.000 0.426 28 V N 5.358 125.330 119.914 0.097 0.000 2.470 28 V HA 0.337 4.448 4.120 -0.016 0.000 0.276 28 V C -0.010 176.099 176.094 0.024 0.000 1.040 28 V CA 0.165 62.486 62.300 0.036 0.000 1.008 28 V CB 0.735 32.548 31.823 -0.016 0.000 0.990 28 V HN 0.597 nan 8.190 nan 0.000 0.477 29 I N 5.620 126.189 120.570 -0.002 0.000 2.362 29 I HA 0.450 4.610 4.170 -0.016 0.000 0.289 29 I C -0.453 175.655 176.117 -0.015 0.000 0.994 29 I CA -0.625 60.664 61.300 -0.018 0.000 1.158 29 I CB 1.836 39.811 38.000 -0.043 0.000 1.315 29 I HN 0.267 nan 8.210 nan 0.000 0.451 30 V N 5.390 125.301 119.914 -0.005 0.000 2.459 30 V HA 0.319 4.429 4.120 -0.016 0.000 0.295 30 V C -0.265 175.833 176.094 0.006 0.000 1.029 30 V CA -0.544 61.760 62.300 0.007 0.000 0.874 30 V CB 1.791 33.635 31.823 0.035 0.000 0.985 30 V HN 0.800 nan 8.190 nan 0.000 0.438 31 C N 3.438 122.741 119.300 0.005 0.000 2.295 31 C HA 0.360 4.811 4.460 -0.016 0.000 0.331 31 C C 1.941 176.946 174.990 0.025 0.000 1.280 31 C CA 0.032 59.053 59.018 0.004 0.000 1.746 31 C CB 1.002 28.739 27.740 -0.005 0.000 2.328 31 C HN 1.046 nan 8.230 nan 0.000 0.521 32 T N -0.483 114.094 114.554 0.039 0.000 3.035 32 T HA -0.067 4.274 4.350 -0.016 0.000 0.268 32 T C 0.960 175.683 174.700 0.038 0.000 1.109 32 T CA 0.888 63.025 62.100 0.061 0.000 1.119 32 T CB -0.357 68.570 68.868 0.098 0.000 0.900 32 T HN 0.768 nan 8.240 nan 0.000 0.503 33 N N 1.237 119.950 118.700 0.021 0.000 2.738 33 N HA -0.134 4.596 4.740 -0.016 0.000 0.249 33 N C 0.648 176.169 175.510 0.018 0.000 1.047 33 N CA 1.463 54.522 53.050 0.014 0.000 0.707 33 N CB -1.467 37.027 38.487 0.012 0.000 0.937 33 N HN 1.241 nan 8.380 nan 0.000 0.545 34 G N -1.577 107.235 108.800 0.020 0.000 2.503 34 G HA2 -0.217 3.733 3.960 -0.016 0.000 0.235 34 G HA3 -0.217 3.733 3.960 -0.016 0.000 0.235 34 G C -0.032 174.892 174.900 0.040 0.000 1.179 34 G CA 0.769 45.884 45.100 0.024 0.000 0.944 34 G HN 1.370 nan 8.290 nan 0.000 0.580 35 T N -0.645 113.933 114.554 0.039 0.000 2.899 35 T HA 0.614 4.955 4.350 -0.016 0.000 0.295 35 T C 0.278 175.009 174.700 0.052 0.000 1.033 35 T CA 0.498 62.629 62.100 0.052 0.000 1.084 35 T CB 1.883 70.776 68.868 0.042 0.000 0.979 35 T HN 1.531 nan 8.240 nan 0.000 0.532 36 I N 1.283 121.891 120.570 0.063 0.000 2.769 36 I HA 0.495 4.656 4.170 -0.016 0.000 0.298 36 I C 0.111 176.245 176.117 0.028 0.000 1.128 36 I CA -0.827 60.501 61.300 0.048 0.000 1.031 36 I CB 2.252 40.294 38.000 0.070 0.000 1.235 36 I HN 1.016 nan 8.210 nan 0.000 0.423 37 S N 3.572 119.276 115.700 0.007 0.000 2.603 37 S HA 0.185 4.646 4.470 -0.016 0.000 0.268 37 S C 0.498 175.083 174.600 -0.024 0.000 1.317 37 S CA -0.365 57.832 58.200 -0.005 0.000 1.012 37 S CB 1.286 64.480 63.200 -0.010 0.000 0.926 37 S HN 0.685 nan 8.310 nan 0.000 0.539 38 D N 1.847 122.232 120.400 -0.025 0.000 2.123 38 D HA -0.058 4.572 4.640 -0.016 0.000 0.196 38 D C 2.246 178.508 176.300 -0.064 0.000 0.992 38 D CA 1.917 55.891 54.000 -0.044 0.000 0.833 38 D CB -0.890 39.893 40.800 -0.028 0.000 0.954 38 D HN 0.725 nan 8.370 nan 0.000 0.455 39 A N 0.733 123.524 122.820 -0.050 0.000 1.883 39 A HA -0.229 4.081 4.320 -0.016 0.000 0.217 39 A C 2.215 179.757 177.584 -0.070 0.000 1.186 39 A CA 2.128 54.131 52.037 -0.055 0.000 0.624 39 A CB -0.526 18.451 19.000 -0.039 0.000 0.822 39 A HN 0.113 nan 8.150 nan 0.000 0.444 40 R N -0.745 119.719 120.500 -0.060 0.000 2.096 40 R HA -0.070 4.260 4.340 -0.016 0.000 0.235 40 R C 1.887 178.129 176.300 -0.097 0.000 1.127 40 R CA 1.541 57.603 56.100 -0.062 0.000 0.968 40 R CB -0.704 29.574 30.300 -0.036 0.000 0.861 40 R HN 0.428 nan 8.270 nan 0.000 0.440 41 L N 0.844 121.994 121.223 -0.121 0.000 2.093 41 L HA -0.038 4.292 4.340 -0.016 0.000 0.208 41 L C 2.008 178.712 176.870 -0.276 0.000 1.085 41 L CA 2.016 56.732 54.840 -0.208 0.000 0.755 41 L CB -0.636 41.269 42.059 -0.256 0.000 0.904 41 L HN 0.368 nan 8.230 nan 0.000 0.435 42 E N -0.605 119.468 120.200 -0.213 0.000 2.072 42 E HA -0.234 4.107 4.350 -0.016 0.000 0.191 42 E C 1.992 178.455 176.600 -0.229 0.000 0.985 42 E CA 1.349 57.613 56.400 -0.226 0.000 0.801 42 E CB -0.020 29.593 29.700 -0.145 0.000 0.750 42 E HN 0.615 nan 8.360 nan 0.000 0.452 43 E N 0.105 120.205 120.200 -0.167 0.000 2.072 43 E HA -0.194 4.147 4.350 -0.016 0.000 0.191 43 E C 2.070 178.572 176.600 -0.163 0.000 0.985 43 E CA 0.874 57.191 56.400 -0.137 0.000 0.801 43 E CB -0.075 29.570 29.700 -0.092 0.000 0.750 43 E HN 0.196 nan 8.360 nan 0.000 0.452 44 L N 1.045 122.159 121.223 -0.182 0.000 2.017 44 L HA -0.150 4.181 4.340 -0.016 0.000 0.208 44 L C 2.205 178.894 176.870 -0.301 0.000 1.073 44 L CA 2.127 56.864 54.840 -0.172 0.000 0.745 44 L CB -0.761 41.231 42.059 -0.111 0.000 0.894 44 L HN 0.058 nan 8.230 nan 0.000 0.432 45 A N -0.733 121.718 122.820 -0.614 0.000 1.908 45 A HA -0.254 4.056 4.320 -0.016 0.000 0.218 45 A C 2.001 179.294 177.584 -0.486 0.000 1.181 45 A CA 2.064 53.440 52.037 -1.102 0.000 0.627 45 A CB -0.956 17.137 19.000 -1.512 0.000 0.818 45 A HN 0.559 nan 8.150 nan 0.000 0.445 46 D N -0.366 119.849 120.400 -0.308 0.000 2.144 46 D HA -0.100 4.530 4.640 -0.016 0.000 0.199 46 D C 1.811 178.055 176.300 -0.093 0.000 0.984 46 D CA 1.264 55.168 54.000 -0.161 0.000 0.834 46 D CB -0.377 40.348 40.800 -0.124 0.000 0.955 46 D HN 0.659 nan 8.370 nan 0.000 0.465 47 E N -0.304 119.836 120.200 -0.099 0.000 2.347 47 E HA 0.005 4.346 4.350 -0.016 0.000 0.196 47 E C 1.350 177.944 176.600 -0.010 0.000 1.008 47 E CA 0.248 56.620 56.400 -0.048 0.000 0.852 47 E CB 0.205 29.870 29.700 -0.059 0.000 0.783 47 E HN 0.295 nan 8.360 nan 0.000 0.505 48 L N 0.767 121.987 121.223 -0.005 0.000 2.728 48 L HA 0.165 4.496 4.340 -0.016 0.000 0.238 48 L C 0.667 177.686 176.870 0.248 0.000 1.143 48 L CA -0.264 54.640 54.840 0.106 0.000 0.937 48 L CB 0.168 42.310 42.059 0.139 0.000 1.225 48 L HN 0.029 nan 8.230 nan 0.000 0.507 49 E N 0.937 121.220 120.200 0.137 0.000 2.558 49 E HA 0.112 4.453 4.350 -0.016 0.000 0.255 49 E C 1.189 177.885 176.600 0.160 0.000 0.968 49 E CA 1.029 57.501 56.400 0.121 0.000 0.939 49 E CB 0.401 30.131 29.700 0.049 0.000 0.921 49 E HN 0.362 nan 8.360 nan 0.000 0.477 50 G N 3.374 112.244 108.800 0.117 0.000 2.254 50 G HA2 -0.300 3.651 3.960 -0.016 0.000 0.225 50 G HA3 -0.300 3.651 3.960 -0.016 0.000 0.225 50 G C -0.314 174.559 174.900 -0.044 0.000 1.003 50 G CA 0.117 45.230 45.100 0.020 0.000 0.622 50 G HN 0.568 nan 8.290 nan 0.000 0.507 51 Y N 1.616 121.952 120.300 0.061 0.000 2.307 51 Y HA 0.515 5.056 4.550 -0.016 0.000 0.324 51 Y C 0.274 176.207 175.900 0.056 0.000 1.238 51 Y CA -0.367 57.775 58.100 0.070 0.000 1.280 51 Y CB 0.836 39.354 38.460 0.096 0.000 1.248 51 Y HN -0.021 nan 8.280 nan 0.000 0.508 52 D N 2.074 122.586 120.400 0.187 0.000 2.365 52 D HA 0.277 4.907 4.640 -0.016 0.000 0.237 52 D C -0.973 175.367 176.300 0.067 0.000 1.190 52 D CA 0.163 54.204 54.000 0.067 0.000 0.867 52 D CB 0.882 41.738 40.800 0.093 0.000 1.050 52 D HN 0.112 nan 8.370 nan 0.000 0.491 53 V N 3.707 123.523 119.914 -0.162 0.000 2.513 53 V HA 0.425 4.536 4.120 -0.016 0.000 0.299 53 V C -0.630 175.182 176.094 -0.469 0.000 1.035 53 V CA -0.755 61.469 62.300 -0.126 0.000 0.889 53 V CB 1.104 32.866 31.823 -0.100 0.000 0.988 53 V HN 0.346 nan 8.190 nan 0.000 0.440 54 Y N 3.804 124.060 120.300 -0.072 0.000 2.462 54 Y HA 0.702 5.243 4.550 -0.014 0.000 0.346 54 Y C -0.417 175.312 175.900 -0.284 0.000 0.976 54 Y CA -0.911 57.107 58.100 -0.137 0.000 1.044 54 Y CB 2.106 40.581 38.460 0.024 0.000 1.230 54 Y HN 0.522 nan 8.280 nan 0.000 0.455 55 L N 4.526 125.540 121.223 -0.347 0.000 2.305 55 L HA 0.624 4.955 4.340 -0.016 0.000 0.284 55 L C -1.677 174.936 176.870 -0.428 0.000 1.013 55 L CA -0.765 53.741 54.840 -0.556 0.000 0.819 55 L CB 1.244 42.645 42.059 -1.097 0.000 1.227 55 L HN 0.618 nan 8.230 nan 0.000 0.417 56 L N 5.922 126.952 121.223 -0.320 0.000 2.356 56 L HA 0.859 5.190 4.340 -0.016 0.000 0.264 56 L C -0.457 176.280 176.870 -0.222 0.000 1.029 56 L CA -0.019 54.665 54.840 -0.261 0.000 0.897 56 L CB 0.727 42.656 42.059 -0.218 0.000 1.256 56 L HN 0.758 nan 8.230 nan 0.000 0.444 57 A N 2.777 125.467 122.820 -0.218 0.000 2.299 57 A HA 0.697 5.007 4.320 -0.016 0.000 0.332 57 A C -0.521 177.024 177.584 -0.064 0.000 1.131 57 A CA -0.755 51.197 52.037 -0.142 0.000 0.844 57 A CB 0.520 19.431 19.000 -0.147 0.000 1.251 57 A HN 0.617 nan 8.150 nan 0.000 0.486 58 D N 0.452 120.834 120.400 -0.030 0.000 2.378 58 D HA 0.339 4.970 4.640 -0.016 0.000 0.238 58 D C 0.505 176.829 176.300 0.040 0.000 1.180 58 D CA 0.867 54.872 54.000 0.008 0.000 0.895 58 D CB 0.768 41.573 40.800 0.008 0.000 1.192 58 D HN 0.566 nan 8.370 nan 0.000 0.438 59 A N 1.663 124.520 122.820 0.061 0.000 3.197 59 A HA 0.279 4.590 4.320 -0.016 0.000 0.263 59 A C -0.295 177.318 177.584 0.049 0.000 1.524 59 A CA -0.407 51.674 52.037 0.074 0.000 1.176 59 A CB -0.585 18.466 19.000 0.085 0.000 1.096 59 A HN 0.492 nan 8.150 nan 0.000 0.655 60 D N -2.366 118.059 120.400 0.041 0.000 2.758 60 D HA 0.243 4.874 4.640 -0.016 0.000 0.279 60 D C 0.633 176.953 176.300 0.033 0.000 1.111 60 D CA -0.595 53.424 54.000 0.031 0.000 1.109 60 D CB 0.051 40.865 40.800 0.024 0.000 1.428 60 D HN 0.014 nan 8.370 nan 0.000 0.586 61 E N -0.412 119.804 120.200 0.027 0.000 2.049 61 E HA -0.218 4.123 4.350 -0.016 0.000 0.198 61 E C 1.959 178.580 176.600 0.034 0.000 1.007 61 E CA 1.911 58.329 56.400 0.029 0.000 0.809 61 E CB -0.307 29.407 29.700 0.023 0.000 0.749 61 E HN 0.519 nan 8.360 nan 0.000 0.450 62 A N 0.829 123.667 122.820 0.030 0.000 1.930 62 A HA -0.080 4.231 4.320 -0.016 0.000 0.217 62 A C 2.372 179.978 177.584 0.035 0.000 1.175 62 A CA 1.646 53.702 52.037 0.032 0.000 0.627 62 A CB -0.966 18.049 19.000 0.025 0.000 0.815 62 A HN 0.374 nan 8.150 nan 0.000 0.443 63 G N -0.587 108.230 108.800 0.029 0.000 2.402 63 G HA2 -0.170 3.780 3.960 -0.016 0.000 0.216 63 G HA3 -0.170 3.780 3.960 -0.016 0.000 0.216 63 G C 1.417 176.344 174.900 0.045 0.000 1.162 63 G CA 0.890 46.004 45.100 0.023 0.000 0.777 63 G HN 0.447 nan 8.290 nan 0.000 0.539 64 E N 0.857 121.093 120.200 0.059 0.000 2.110 64 E HA -0.071 4.270 4.350 -0.016 0.000 0.193 64 E C 2.521 179.169 176.600 0.081 0.000 0.988 64 E CA 0.718 57.164 56.400 0.076 0.000 0.804 64 E CB -0.191 29.548 29.700 0.064 0.000 0.745 64 E HN 0.441 nan 8.360 nan 0.000 0.458 65 K N 0.444 120.887 120.400 0.071 0.000 2.063 65 K HA -0.157 4.153 4.320 -0.016 0.000 0.208 65 K C 2.243 178.912 176.600 0.116 0.000 1.048 65 K CA 0.861 57.196 56.287 0.080 0.000 0.928 65 K CB -0.268 32.271 32.500 0.065 0.000 0.713 65 K HN 0.014 nan 8.250 nan 0.000 0.442 66 L N 1.717 123.008 121.223 0.114 0.000 2.046 66 L HA -0.152 4.178 4.340 -0.016 0.000 0.208 66 L C 2.198 179.208 176.870 0.233 0.000 1.077 66 L CA 1.542 56.484 54.840 0.171 0.000 0.747 66 L CB -0.245 41.868 42.059 0.090 0.000 0.896 66 L HN 0.047 nan 8.230 nan 0.000 0.432 67 R N -0.849 119.745 120.500 0.156 0.000 2.081 67 R HA -0.139 4.192 4.340 -0.016 0.000 0.235 67 R C 2.357 178.834 176.300 0.295 0.000 1.131 67 R CA 1.598 57.861 56.100 0.271 0.000 0.960 67 R CB -0.397 30.039 30.300 0.228 0.000 0.856 67 R HN 0.403 nan 8.270 nan 0.000 0.436 68 R N 0.551 121.161 120.500 0.184 0.000 2.091 68 R HA -0.193 4.138 4.340 -0.016 0.000 0.238 68 R C 2.416 178.822 176.300 0.175 0.000 1.136 68 R CA 1.550 57.735 56.100 0.142 0.000 0.959 68 R CB -0.292 30.065 30.300 0.096 0.000 0.856 68 R HN 0.361 nan 8.270 nan 0.000 0.437 69 Q N -0.088 119.836 119.800 0.207 0.000 2.084 69 Q HA -0.177 4.153 4.340 -0.016 0.000 0.202 69 Q C 1.725 177.858 176.000 0.221 0.000 0.978 69 Q CA 1.554 57.468 55.803 0.184 0.000 0.844 69 Q CB -0.029 28.816 28.738 0.178 0.000 0.898 69 Q HN 0.214 nan 8.270 nan 0.000 0.426 70 F N 0.557 120.590 119.950 0.139 0.000 2.186 70 F HA -0.083 4.436 4.527 -0.015 0.000 0.299 70 F C 2.371 178.290 175.800 0.198 0.000 1.090 70 F CA 1.130 59.234 58.000 0.172 0.000 1.307 70 F CB -0.074 38.982 39.000 0.094 0.000 1.019 70 F HN 0.034 nan 8.300 nan 0.000 0.489 71 R N -0.169 120.547 120.500 0.361 0.000 2.120 71 R HA -0.119 4.212 4.340 -0.016 0.000 0.234 71 R C 2.218 178.607 176.300 0.149 0.000 1.123 71 R CA 1.194 57.424 56.100 0.218 0.000 0.975 71 R CB -0.256 30.108 30.300 0.107 0.000 0.866 71 R HN 0.321 nan 8.270 nan 0.000 0.446 72 R N -0.511 120.065 120.500 0.127 0.000 2.066 72 R HA 0.089 4.420 4.340 -0.016 0.000 0.224 72 R C 1.941 178.279 176.300 0.064 0.000 1.122 72 R CA 0.894 57.041 56.100 0.078 0.000 0.974 72 R CB 0.017 30.351 30.300 0.058 0.000 0.871 72 R HN 0.094 nan 8.270 nan 0.000 0.435 73 M N -0.868 118.765 119.600 0.054 0.000 2.492 73 M HA 0.149 4.619 4.480 -0.016 0.000 0.255 73 M C 0.027 176.341 176.300 0.024 0.000 1.139 73 M CA 0.497 55.792 55.300 -0.008 0.000 1.096 73 M CB 0.369 32.916 32.600 -0.089 0.000 1.360 73 M HN -0.031 nan 8.290 nan 0.000 0.480 74 F N 2.573 122.469 119.950 -0.090 0.000 2.627 74 F HA 0.422 4.940 4.527 -0.015 0.000 0.344 74 F C -2.061 173.774 175.800 0.059 0.000 1.505 74 F CA -2.887 55.069 58.000 -0.073 0.000 1.111 74 F CB 0.588 39.438 39.000 -0.250 0.000 1.585 74 F HN -0.086 nan 8.300 nan 0.000 0.582 75 P HA -0.129 nan 4.420 nan 0.000 0.226 75 P C 0.620 178.008 177.300 0.146 0.000 1.153 75 P CA 1.223 64.438 63.100 0.193 0.000 0.777 75 P CB 0.419 32.198 31.700 0.131 0.000 0.794 76 E N 0.391 120.704 120.200 0.189 0.000 2.347 76 E HA 0.093 4.433 4.350 -0.016 0.000 0.196 76 E C 1.090 177.619 176.600 -0.119 0.000 1.008 76 E CA 0.208 56.658 56.400 0.085 0.000 0.852 76 E CB -0.598 29.217 29.700 0.191 0.000 0.783 76 E HN 0.232 nan 8.360 nan 0.000 0.505 77 A N 1.617 124.226 122.820 -0.351 0.000 2.454 77 A HA 0.109 4.420 4.320 -0.016 0.000 0.260 77 A C -0.034 177.371 177.584 -0.299 0.000 1.106 77 A CA -0.237 51.459 52.037 -0.569 0.000 0.780 77 A CB 0.100 18.582 19.000 -0.863 0.000 1.044 77 A HN 0.111 nan 8.150 nan 0.000 0.498 78 E N 2.078 122.065 120.200 -0.354 0.000 2.283 78 E HA 0.191 4.532 4.350 -0.016 0.000 0.278 78 E C -0.628 175.885 176.600 -0.144 0.000 1.027 78 E CA -0.419 55.887 56.400 -0.157 0.000 0.843 78 E CB 0.407 29.977 29.700 -0.218 0.000 1.062 78 E HN 0.794 nan 8.360 nan 0.000 0.401 79 H N 4.813 123.811 119.070 -0.121 0.000 2.562 79 H HA 0.253 4.799 4.556 -0.016 0.000 0.314 79 H C -0.312 174.815 175.328 -0.335 0.000 1.079 79 H CA -0.374 55.501 56.048 -0.288 0.000 1.349 79 H CB 0.742 30.309 29.762 -0.326 0.000 1.432 79 H HN 0.345 nan 8.280 nan 0.000 0.479 80 L N 4.102 125.123 121.223 -0.336 0.000 2.325 80 L HA 0.364 4.695 4.340 -0.016 0.000 0.278 80 L C -0.915 175.690 176.870 -0.441 0.000 1.023 80 L CA -0.863 53.832 54.840 -0.242 0.000 0.811 80 L CB 1.086 43.083 42.059 -0.103 0.000 1.249 80 L HN 0.517 nan 8.230 nan 0.000 0.431 81 Y N 2.258 122.572 120.300 0.025 0.000 2.409 81 Y HA 0.514 5.055 4.550 -0.016 0.000 0.343 81 Y C 0.345 176.263 175.900 0.031 0.000 0.973 81 Y CA -0.940 57.179 58.100 0.032 0.000 1.064 81 Y CB 1.822 40.313 38.460 0.052 0.000 1.207 81 Y HN 0.414 nan 8.280 nan 0.000 0.452 82 I N -1.143 119.548 120.570 0.202 0.000 2.834 82 I HA 0.378 4.539 4.170 -0.016 0.000 0.305 82 I C 0.226 176.558 176.117 0.357 0.000 1.008 82 I CA -0.778 60.703 61.300 0.301 0.000 1.273 82 I CB 0.800 38.959 38.000 0.266 0.000 1.432 82 I HN 0.458 nan 8.210 nan 0.000 0.557 83 D N 3.018 123.715 120.400 0.495 0.000 2.434 83 D HA -0.044 4.587 4.640 -0.016 0.000 0.252 83 D C 1.366 177.683 176.300 0.028 0.000 1.185 83 D CA -0.002 54.076 54.000 0.130 0.000 0.886 83 D CB 0.919 41.627 40.800 -0.152 0.000 1.148 83 D HN 0.761 nan 8.370 nan 0.000 0.483 84 R N 3.733 124.233 120.500 -0.001 0.000 2.200 84 R HA -0.140 4.191 4.340 -0.016 0.000 0.234 84 R C 1.662 177.906 176.300 -0.093 0.000 1.127 84 R CA 1.263 57.356 56.100 -0.012 0.000 0.989 84 R CB -0.387 29.909 30.300 -0.007 0.000 0.869 84 R HN 0.329 nan 8.270 nan 0.000 0.459 85 A N 1.194 123.874 122.820 -0.233 0.000 1.948 85 A HA -0.195 4.115 4.320 -0.016 0.000 0.220 85 A C 1.342 178.715 177.584 -0.352 0.000 1.177 85 A CA 1.285 53.111 52.037 -0.352 0.000 0.636 85 A CB -0.689 17.986 19.000 -0.542 0.000 0.815 85 A HN 0.532 nan 8.150 nan 0.000 0.449 86 Y N -2.286 117.975 120.300 -0.064 0.000 2.519 86 Y HA 0.149 4.689 4.550 -0.017 0.000 0.287 86 Y C 1.731 177.612 175.900 -0.032 0.000 1.128 86 Y CA 0.427 58.490 58.100 -0.063 0.000 1.282 86 Y CB -0.158 38.244 38.460 -0.097 0.000 1.027 86 Y HN 0.455 nan 8.280 nan 0.000 0.551 87 R N -0.033 120.519 120.500 0.087 0.000 1.706 87 R HA -0.289 4.041 4.340 -0.016 0.000 0.091 87 R C -0.588 175.750 176.300 0.063 0.000 0.932 87 R CA 2.153 58.288 56.100 0.057 0.000 1.944 87 R CB -1.247 29.076 30.300 0.037 0.000 0.506 87 R HN 0.438 nan 8.270 nan 0.000 0.707 88 E N -0.370 119.870 120.200 0.067 0.000 2.238 88 E HA 0.263 4.604 4.350 -0.016 0.000 0.267 88 E C 0.795 177.407 176.600 0.020 0.000 0.887 88 E CA 0.003 56.423 56.400 0.033 0.000 0.769 88 E CB 2.274 31.983 29.700 0.015 0.000 1.187 88 E HN 0.048 nan 8.360 nan 0.000 0.416 89 V N 2.008 121.917 119.914 -0.008 0.000 2.282 89 V HA -0.337 3.774 4.120 -0.016 0.000 0.249 89 V C 2.069 178.119 176.094 -0.073 0.000 1.057 89 V CA 2.653 64.925 62.300 -0.046 0.000 1.032 89 V CB -0.644 31.135 31.823 -0.072 0.000 0.645 89 V HN 0.884 nan 8.190 nan 0.000 0.447 90 A N -0.509 122.276 122.820 -0.059 0.000 2.070 90 A HA 0.018 4.329 4.320 -0.016 0.000 0.220 90 A C 2.183 179.722 177.584 -0.074 0.000 1.159 90 A CA 1.854 53.851 52.037 -0.066 0.000 0.656 90 A CB -0.452 18.520 19.000 -0.046 0.000 0.800 90 A HN 0.631 nan 8.150 nan 0.000 0.453 91 A N -1.085 121.698 122.820 -0.062 0.000 2.267 91 A HA 0.646 4.956 4.320 -0.016 0.000 0.213 91 A C 1.230 178.715 177.584 -0.165 0.000 1.192 91 A CA 0.619 52.617 52.037 -0.064 0.000 0.851 91 A CB -0.508 18.493 19.000 0.002 0.000 0.881 91 A HN 0.868 nan 8.150 nan 0.000 0.494 92 A N 1.291 123.970 122.820 -0.234 0.000 2.425 92 A HA 0.558 4.869 4.320 -0.016 0.000 0.249 92 A C -2.552 174.696 177.584 -0.561 0.000 1.084 92 A CA -1.206 50.504 52.037 -0.544 0.000 0.781 92 A CB -0.245 18.577 19.000 -0.296 0.000 1.019 92 A HN 0.206 nan 8.150 nan 0.000 0.490 93 P HA 0.077 nan 4.420 nan 0.000 0.271 93 P C 1.006 177.948 177.300 -0.597 0.000 1.218 93 P CA -0.505 62.186 63.100 -0.683 0.000 0.780 93 P CB 0.393 31.468 31.700 -1.042 0.000 0.901 94 I N 1.789 122.172 120.570 -0.313 0.000 2.208 94 I HA -0.216 3.945 4.170 -0.016 0.000 0.245 94 I C 2.290 178.326 176.117 -0.135 0.000 1.097 94 I CA 1.721 62.915 61.300 -0.176 0.000 1.363 94 I CB -1.365 36.602 38.000 -0.054 0.000 1.051 94 I HN 0.635 nan 8.210 nan 0.000 0.413 95 W N 1.032 122.314 121.300 -0.029 0.000 2.342 95 W HA -0.288 4.373 4.660 0.002 0.000 0.297 95 W C 2.333 178.868 176.519 0.028 0.000 1.213 95 W CA 1.320 58.664 57.345 -0.002 0.000 1.251 95 W CB -1.629 27.838 29.460 0.012 0.000 1.136 95 W HN 0.260 nan 8.180 nan 0.000 0.526 96 H N 1.156 119.762 119.070 -0.773 0.000 2.333 96 H HA -0.127 4.419 4.556 -0.017 0.000 0.302 96 H C 2.193 177.347 175.328 -0.290 0.000 1.075 96 H CA 2.482 58.143 56.048 -0.644 0.000 1.348 96 H CB -0.643 28.439 29.762 -1.132 0.000 1.393 96 H HN 0.036 nan 8.280 nan 0.000 0.509 97 L N 0.578 121.550 121.223 -0.418 0.000 2.042 97 L HA -0.086 4.245 4.340 -0.016 0.000 0.210 97 L C 2.425 179.147 176.870 -0.247 0.000 1.076 97 L CA 2.037 56.667 54.840 -0.350 0.000 0.749 97 L CB -1.339 40.561 42.059 -0.265 0.000 0.893 97 L HN 0.410 nan 8.230 nan 0.000 0.432 98 A N -1.372 121.357 122.820 -0.151 0.000 1.902 98 A HA -0.233 4.077 4.320 -0.016 0.000 0.217 98 A C 2.179 179.737 177.584 -0.043 0.000 1.181 98 A CA 1.696 53.691 52.037 -0.071 0.000 0.623 98 A CB -0.541 18.460 19.000 0.002 0.000 0.818 98 A HN 0.628 nan 8.150 nan 0.000 0.443 99 Q N -0.430 119.361 119.800 -0.014 0.000 2.084 99 Q HA -0.121 4.210 4.340 -0.016 0.000 0.202 99 Q C 2.299 178.276 176.000 -0.038 0.000 0.978 99 Q CA 1.708 57.528 55.803 0.027 0.000 0.844 99 Q CB -0.446 28.375 28.738 0.137 0.000 0.898 99 Q HN 0.513 nan 8.270 nan 0.000 0.426 100 V N 1.376 121.193 119.914 -0.162 0.000 2.343 100 V HA -0.253 3.857 4.120 -0.016 0.000 0.247 100 V C 2.342 178.383 176.094 -0.088 0.000 1.051 100 V CA 1.488 63.695 62.300 -0.154 0.000 1.036 100 V CB -0.523 31.125 31.823 -0.291 0.000 0.654 100 V HN 0.293 nan 8.190 nan 0.000 0.451 101 L N -0.961 120.187 121.223 -0.126 0.000 2.109 101 L HA -0.137 4.194 4.340 -0.016 0.000 0.207 101 L C 2.420 179.338 176.870 0.080 0.000 1.086 101 L CA 0.997 55.781 54.840 -0.094 0.000 0.760 101 L CB -0.545 41.352 42.059 -0.271 0.000 0.910 101 L HN 0.330 nan 8.230 nan 0.000 0.437 102 L N 0.275 121.521 121.223 0.038 0.000 2.042 102 L HA -0.213 4.118 4.340 -0.016 0.000 0.210 102 L C 2.686 179.591 176.870 0.057 0.000 1.076 102 L CA 1.690 56.565 54.840 0.059 0.000 0.749 102 L CB -0.443 41.641 42.059 0.041 0.000 0.893 102 L HN 0.068 nan 8.230 nan 0.000 0.432 103 R N -0.063 120.467 120.500 0.050 0.000 2.152 103 R HA 0.009 4.340 4.340 -0.016 0.000 0.232 103 R C 1.791 178.129 176.300 0.063 0.000 1.117 103 R CA 1.211 57.344 56.100 0.054 0.000 0.981 103 R CB -0.518 29.816 30.300 0.057 0.000 0.870 103 R HN 0.479 nan 8.270 nan 0.000 0.451 104 A N -0.043 122.827 122.820 0.083 0.000 2.302 104 A HA 0.173 4.484 4.320 -0.016 0.000 0.219 104 A C 0.113 177.680 177.584 -0.027 0.000 1.243 104 A CA 0.292 52.382 52.037 0.088 0.000 0.856 104 A CB -0.323 18.758 19.000 0.135 0.000 0.893 104 A HN 0.467 nan 8.150 nan 0.000 0.491 105 R N -3.094 117.394 120.500 -0.019 0.000 3.936 105 R HA -0.168 4.162 4.340 -0.016 0.000 0.366 105 R C -1.074 175.098 176.300 -0.213 0.000 1.158 105 R CA 0.754 56.792 56.100 -0.103 0.000 0.969 105 R CB -2.682 27.548 30.300 -0.116 0.000 1.504 105 R HN 0.469 nan 8.270 nan 0.000 0.538 106 F N 1.444 121.323 119.950 -0.120 0.000 2.389 106 F HA 0.153 4.670 4.527 -0.016 0.000 0.337 106 F C 1.252 177.011 175.800 -0.068 0.000 1.112 106 F CA -0.330 57.601 58.000 -0.115 0.000 1.192 106 F CB 0.503 39.405 39.000 -0.162 0.000 1.185 106 F HN -0.149 nan 8.300 nan 0.000 0.552 107 D N 2.220 122.700 120.400 0.134 0.000 2.343 107 D HA 0.314 4.944 4.640 -0.016 0.000 0.255 107 D C -0.313 176.035 176.300 0.080 0.000 1.187 107 D CA 0.164 54.211 54.000 0.078 0.000 0.875 107 D CB 1.019 41.850 40.800 0.052 0.000 1.136 107 D HN 0.277 nan 8.370 nan 0.000 0.469 108 V N 0.513 120.457 119.914 0.050 0.000 3.019 108 V HA 0.573 4.683 4.120 -0.016 0.000 0.317 108 V C 0.192 176.297 176.094 0.018 0.000 1.094 108 V CA -1.241 61.072 62.300 0.023 0.000 1.000 108 V CB 1.789 33.618 31.823 0.011 0.000 1.060 108 V HN 0.289 nan 8.190 nan 0.000 0.443 109 R N 1.605 122.111 120.500 0.009 0.000 2.401 109 R HA 0.371 4.702 4.340 -0.016 0.000 0.299 109 R C 0.964 177.275 176.300 0.018 0.000 1.064 109 R CA -0.051 56.055 56.100 0.011 0.000 1.000 109 R CB 0.619 30.922 30.300 0.005 0.000 0.973 109 R HN 0.743 nan 8.270 nan 0.000 0.438 110 I N 2.845 123.426 120.570 0.018 0.000 2.208 110 I HA -0.363 3.798 4.170 -0.016 0.000 0.245 110 I C 2.061 178.193 176.117 0.025 0.000 1.097 110 I CA 1.703 63.016 61.300 0.022 0.000 1.363 110 I CB -0.247 37.763 38.000 0.017 0.000 1.051 110 I HN 0.691 nan 8.210 nan 0.000 0.413 111 E N 0.601 120.814 120.200 0.022 0.000 2.130 111 E HA -0.218 4.123 4.350 -0.016 0.000 0.196 111 E C 1.993 178.615 176.600 0.038 0.000 0.998 111 E CA 1.738 58.153 56.400 0.024 0.000 0.806 111 E CB -0.503 29.208 29.700 0.018 0.000 0.738 111 E HN 0.339 nan 8.360 nan 0.000 0.459 112 S N 0.661 116.384 115.700 0.038 0.000 2.474 112 S HA 0.017 4.477 4.470 -0.016 0.000 0.235 112 S C 1.779 176.436 174.600 0.095 0.000 0.997 112 S CA 0.626 58.857 58.200 0.051 0.000 0.949 112 S CB -0.150 63.064 63.200 0.022 0.000 0.766 112 S HN 0.209 nan 8.310 nan 0.000 0.517 113 L N 0.340 121.615 121.223 0.087 0.000 2.313 113 L HA 0.171 4.501 4.340 -0.016 0.000 0.214 113 L C 1.136 178.086 176.870 0.134 0.000 1.119 113 L CA 0.407 55.320 54.840 0.121 0.000 0.809 113 L CB -0.188 41.918 42.059 0.079 0.000 0.933 113 L HN 0.342 nan 8.230 nan 0.000 0.449 114 M N 0.552 120.202 119.600 0.084 0.000 2.146 114 M HA 0.168 4.638 4.480 -0.016 0.000 0.357 114 M C 0.334 176.651 176.300 0.029 0.000 1.261 114 M CA -0.230 55.085 55.300 0.025 0.000 1.106 114 M CB 0.854 33.458 32.600 0.006 0.000 1.612 114 M HN -0.032 nan 8.290 nan 0.000 0.470 115 R N 3.336 123.757 120.500 -0.133 0.000 2.449 115 R HA 0.246 4.576 4.340 -0.016 0.000 0.296 115 R C 0.059 176.319 176.300 -0.068 0.000 1.047 115 R CA 0.217 56.176 56.100 -0.235 0.000 1.018 115 R CB 0.323 30.242 30.300 -0.634 0.000 0.962 115 R HN 0.923 nan 8.270 nan 0.000 0.428 116 G N 3.269 112.090 108.800 0.034 0.000 2.572 116 G HA2 0.092 4.043 3.960 -0.016 0.000 0.261 116 G HA3 0.092 4.043 3.960 -0.016 0.000 0.261 116 G C -0.711 174.194 174.900 0.007 0.000 1.197 116 G CA -0.860 44.257 45.100 0.027 0.000 0.870 116 G HN 0.790 nan 8.290 nan 0.000 0.548 117 R N 0.246 120.748 120.500 0.003 0.000 2.473 117 R HA 0.383 4.713 4.340 -0.016 0.000 0.315 117 R C 0.991 177.297 176.300 0.010 0.000 0.972 117 R CA 0.388 56.487 56.100 -0.002 0.000 1.047 117 R CB -0.020 30.278 30.300 -0.003 0.000 0.932 117 R HN 1.296 nan 8.270 nan 0.000 0.411 118 G N 1.693 110.496 108.800 0.004 0.000 2.213 118 G HA2 -0.250 3.700 3.960 -0.016 0.000 0.226 118 G HA3 -0.250 3.700 3.960 -0.016 0.000 0.226 118 G C -0.017 174.904 174.900 0.036 0.000 0.992 118 G CA 0.033 45.144 45.100 0.017 0.000 0.632 118 G HN 0.648 nan 8.290 nan 0.000 0.511 119 E N 0.000 120.227 120.200 0.045 0.000 2.725 119 E HA 0.000 4.341 4.350 -0.016 0.000 0.291 119 E CA 0.000 56.462 56.400 0.103 0.000 0.976 119 E CB 0.000 29.807 29.700 0.178 0.000 0.812 119 E HN 0.000 nan 8.360 nan 0.000 0.440