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 2h8c_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTYSITLPWP PSNNRYYRHN RGRTHVSAEG QAYRDNVARI IKNAMLDIGL DATA SEQUENCE AMPVKIRIEC HMPDRRRRNL DNLQKAAFDA LTKAGFWLDD AQVVDYRVVK DATA SEQUENCE MPVTKGGRLE LTITEMG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.404 175.510 -0.176 0.000 1.280 2 N CA 0.000 52.965 53.050 -0.142 0.000 0.885 2 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 T N 1.330 115.671 114.554 -0.354 0.000 2.991 3 T HA 0.481 4.701 4.350 -0.217 0.000 0.303 3 T C -1.439 173.061 174.700 -0.332 0.000 1.015 3 T CA -0.253 61.730 62.100 -0.195 0.000 1.007 3 T CB 1.090 69.931 68.868 -0.044 0.000 1.034 3 T HN 0.192 nan 8.240 nan 0.000 0.446 4 Y N 0.770 121.151 120.300 0.136 0.000 2.457 4 Y HA 0.712 5.148 4.550 -0.191 0.000 0.333 4 Y C 0.731 176.692 175.900 0.100 0.000 1.119 4 Y CA -0.872 57.297 58.100 0.114 0.000 1.143 4 Y CB 1.811 40.371 38.460 0.166 0.000 1.230 4 Y HN 0.446 nan 8.280 nan 0.000 0.469 5 S N 2.344 118.152 115.700 0.181 0.000 2.526 5 S HA 0.772 5.112 4.470 -0.217 0.000 0.293 5 S C -1.141 173.498 174.600 0.065 0.000 1.092 5 S CA -0.606 57.667 58.200 0.123 0.000 0.980 5 S CB 1.192 64.439 63.200 0.079 0.000 1.048 5 S HN 0.504 nan 8.310 nan 0.000 0.483 6 I N 1.560 122.167 120.570 0.062 0.000 2.752 6 I HA 0.370 4.410 4.170 -0.217 0.000 0.295 6 I C -0.890 175.250 176.117 0.038 0.000 1.219 6 I CA -0.267 61.037 61.300 0.006 0.000 1.030 6 I CB 2.760 40.724 38.000 -0.059 0.000 1.259 6 I HN 0.508 nan 8.210 nan 0.000 0.423 7 T N 6.108 120.669 114.554 0.012 0.000 2.823 7 T HA 0.742 4.962 4.350 -0.217 0.000 0.279 7 T C -0.566 174.148 174.700 0.023 0.000 0.998 7 T CA -0.568 61.551 62.100 0.032 0.000 0.994 7 T CB 1.282 70.159 68.868 0.014 0.000 0.960 7 T HN 0.235 nan 8.240 nan 0.000 0.448 8 L N 2.974 124.237 121.223 0.068 0.000 2.371 8 L HA 0.564 4.774 4.340 -0.217 0.000 0.262 8 L C -2.544 174.415 176.870 0.148 0.000 1.006 8 L CA -2.851 52.027 54.840 0.064 0.000 0.818 8 L CB 2.312 44.417 42.059 0.077 0.000 1.354 8 L HN 0.355 nan 8.230 nan 0.000 0.415 9 P HA -0.071 nan 4.420 nan 0.000 0.272 9 P C -0.820 176.733 177.300 0.422 0.000 1.230 9 P CA -0.340 62.924 63.100 0.274 0.000 0.788 9 P CB 0.486 32.330 31.700 0.240 0.000 0.949 10 W N 3.951 125.363 121.300 0.187 0.000 2.347 10 W HA 0.027 4.565 4.660 -0.202 0.000 0.333 10 W C -2.094 174.487 176.519 0.105 0.000 1.383 10 W CA -0.940 56.484 57.345 0.132 0.000 1.283 10 W CB 0.110 29.617 29.460 0.078 0.000 1.253 10 W HN 0.329 nan 8.180 nan 0.000 0.563 11 P HA 0.189 nan 4.420 nan 0.000 0.278 11 P C -2.474 174.572 177.300 -0.422 0.000 1.238 11 P CA -1.382 61.180 63.100 -0.897 0.000 0.794 11 P CB 0.353 31.419 31.700 -1.057 0.000 0.955 12 P HA -0.081 nan 4.420 nan 0.000 0.266 12 P C 0.529 177.835 177.300 0.010 0.000 1.186 12 P CA 0.479 63.584 63.100 0.009 0.000 0.767 12 P CB 0.048 31.795 31.700 0.078 0.000 0.820 13 S N 2.675 118.423 115.700 0.081 0.000 2.553 13 S HA -0.140 4.200 4.470 -0.217 0.000 0.293 13 S C 1.451 176.110 174.600 0.099 0.000 1.296 13 S CA 0.123 58.373 58.200 0.083 0.000 1.046 13 S CB -0.034 63.227 63.200 0.101 0.000 0.810 13 S HN 0.542 nan 8.310 nan 0.000 0.505 14 N N 3.932 122.672 118.700 0.066 0.000 2.006 14 N HA -0.231 4.379 4.740 -0.217 0.000 0.196 14 N C 2.137 177.773 175.510 0.210 0.000 1.057 14 N CA 2.286 55.409 53.050 0.123 0.000 0.853 14 N CB -1.666 36.835 38.487 0.023 0.000 1.051 14 N HN 0.957 nan 8.380 nan 0.000 0.423 15 N N 1.014 119.785 118.700 0.118 0.000 2.310 15 N HA -0.220 4.390 4.740 -0.217 0.000 0.193 15 N C 2.122 177.716 175.510 0.139 0.000 1.001 15 N CA 1.783 54.899 53.050 0.110 0.000 0.890 15 N CB -0.653 37.874 38.487 0.066 0.000 0.972 15 N HN 0.478 nan 8.380 nan 0.000 0.445 16 R N -2.672 117.917 120.500 0.149 0.000 2.156 16 R HA 0.141 4.351 4.340 -0.217 0.000 0.207 16 R C 1.733 178.101 176.300 0.113 0.000 1.040 16 R CA 0.293 56.459 56.100 0.110 0.000 1.013 16 R CB -0.172 30.178 30.300 0.082 0.000 0.931 16 R HN 0.618 nan 8.270 nan 0.000 0.465 17 Y N -0.049 120.275 120.300 0.039 0.000 2.333 17 Y HA -0.165 4.242 4.550 -0.237 0.000 0.290 17 Y C -0.165 175.549 175.900 -0.309 0.000 1.144 17 Y CA 1.145 59.163 58.100 -0.137 0.000 1.228 17 Y CB 0.267 38.652 38.460 -0.125 0.000 0.985 17 Y HN -0.105 nan 8.280 nan 0.000 0.542 18 Y N -1.135 119.224 120.300 0.097 0.000 2.633 18 Y HA 0.603 5.024 4.550 -0.215 0.000 0.339 18 Y C -0.201 175.711 175.900 0.020 0.000 1.045 18 Y CA -1.833 56.300 58.100 0.054 0.000 1.098 18 Y CB 1.142 39.665 38.460 0.105 0.000 1.296 18 Y HN -0.396 nan 8.280 nan 0.000 0.494 19 R N -0.777 119.838 120.500 0.193 0.000 2.803 19 R HA 0.676 4.886 4.340 -0.217 0.000 0.276 19 R C -0.938 175.446 176.300 0.139 0.000 0.978 19 R CA -1.053 55.123 56.100 0.127 0.000 0.939 19 R CB 1.146 31.490 30.300 0.073 0.000 1.179 19 R HN 0.951 nan 8.270 nan 0.000 0.472 20 H N -0.387 118.739 119.070 0.093 0.000 2.683 20 H HA 0.466 4.892 4.556 -0.217 0.000 0.270 20 H C -0.324 175.040 175.328 0.060 0.000 1.201 20 H CA -0.124 55.968 56.048 0.073 0.000 1.277 20 H CB 0.088 29.879 29.762 0.048 0.000 1.400 20 H HN 0.822 nan 8.280 nan 0.000 0.504 21 N N 1.783 120.525 118.700 0.069 0.000 2.399 21 N HA 0.440 5.050 4.740 -0.217 0.000 0.295 21 N C 0.983 176.518 175.510 0.041 0.000 1.048 21 N CA -0.474 52.609 53.050 0.055 0.000 0.886 21 N CB 0.331 38.857 38.487 0.065 0.000 1.185 21 N HN 1.035 nan 8.380 nan 0.000 0.487 22 R N 0.411 120.929 120.500 0.030 0.000 2.841 22 R HA -0.209 4.001 4.340 -0.217 0.000 0.224 22 R C 1.126 177.438 176.300 0.020 0.000 0.809 22 R CA 1.165 57.278 56.100 0.022 0.000 0.547 22 R CB -2.278 28.032 30.300 0.018 0.000 1.099 22 R HN 2.085 nan 8.270 nan 0.000 0.503 23 G N -0.353 108.461 108.800 0.022 0.000 3.700 23 G HA2 -0.343 3.487 3.960 -0.217 0.000 0.211 23 G HA3 -0.343 3.487 3.960 -0.217 0.000 0.211 23 G C 0.234 175.148 174.900 0.024 0.000 1.777 23 G CA 0.076 45.187 45.100 0.019 0.000 1.460 23 G HN 0.529 nan 8.290 nan 0.000 0.615 24 R N 0.960 121.476 120.500 0.026 0.000 2.995 24 R HA 0.508 4.718 4.340 -0.217 0.000 0.287 24 R C -0.591 175.745 176.300 0.061 0.000 1.168 24 R CA 0.976 57.097 56.100 0.034 0.000 1.183 24 R CB -0.018 30.297 30.300 0.024 0.000 1.157 24 R HN 0.312 nan 8.270 nan 0.000 0.577 25 T N 1.142 115.747 114.554 0.086 0.000 2.934 25 T HA 0.210 4.430 4.350 -0.217 0.000 0.328 25 T C -1.088 173.768 174.700 0.260 0.000 1.068 25 T CA -0.356 61.832 62.100 0.147 0.000 1.018 25 T CB 0.099 69.019 68.868 0.087 0.000 1.009 25 T HN 0.466 nan 8.240 nan 0.000 0.471 26 H N 1.832 120.985 119.070 0.138 0.000 2.495 26 H HA 0.659 5.083 4.556 -0.220 0.000 0.350 26 H C 0.458 175.874 175.328 0.146 0.000 1.202 26 H CA -1.016 55.106 56.048 0.122 0.000 1.322 26 H CB 1.291 31.087 29.762 0.057 0.000 1.544 26 H HN 0.458 nan 8.280 nan 0.000 0.565 27 V N 1.722 121.597 119.914 -0.064 0.000 2.775 27 V HA 0.237 4.227 4.120 -0.217 0.000 0.299 27 V C 0.345 176.174 176.094 -0.442 0.000 1.062 27 V CA -0.471 61.605 62.300 -0.373 0.000 1.063 27 V CB 1.107 32.646 31.823 -0.474 0.000 0.994 27 V HN 0.787 nan 8.190 nan 0.000 0.483 28 S N 3.426 118.904 115.700 -0.370 0.000 2.624 28 S HA 0.599 4.939 4.470 -0.217 0.000 0.263 28 S C 1.506 175.930 174.600 -0.294 0.000 1.287 28 S CA -0.137 57.907 58.200 -0.261 0.000 0.990 28 S CB 1.061 64.156 63.200 -0.175 0.000 0.950 28 S HN 1.843 nan 8.310 nan 0.000 0.561 29 A N 0.907 123.609 122.820 -0.196 0.000 1.909 29 A HA -0.260 3.930 4.320 -0.217 0.000 0.221 29 A C 2.069 179.543 177.584 -0.184 0.000 1.223 29 A CA 2.301 54.242 52.037 -0.161 0.000 0.658 29 A CB -1.494 17.447 19.000 -0.099 0.000 0.831 29 A HN 0.963 nan 8.150 nan 0.000 0.462 30 E N -1.179 118.910 120.200 -0.185 0.000 2.153 30 E HA -0.091 4.129 4.350 -0.217 0.000 0.194 30 E C 2.156 178.553 176.600 -0.338 0.000 0.988 30 E CA 0.706 56.996 56.400 -0.182 0.000 0.811 30 E CB -0.370 29.254 29.700 -0.126 0.000 0.746 30 E HN 0.654 nan 8.360 nan 0.000 0.466 31 G N 0.791 109.227 108.800 -0.608 0.000 2.433 31 G HA2 -0.294 3.536 3.960 -0.217 0.000 0.216 31 G HA3 -0.294 3.536 3.960 -0.217 0.000 0.216 31 G C 1.522 176.085 174.900 -0.561 0.000 1.186 31 G CA 0.428 44.854 45.100 -1.124 0.000 0.779 31 G HN 0.081 nan 8.290 nan 0.000 0.543 32 Q N 0.743 120.321 119.800 -0.370 0.000 2.014 32 Q HA -0.145 4.065 4.340 -0.217 0.000 0.207 32 Q C 3.048 178.969 176.000 -0.131 0.000 0.993 32 Q CA 1.770 57.450 55.803 -0.205 0.000 0.850 32 Q CB -1.264 27.370 28.738 -0.173 0.000 0.916 32 Q HN 0.368 nan 8.270 nan 0.000 0.417 33 A N 0.099 122.848 122.820 -0.119 0.000 1.906 33 A HA -0.307 3.883 4.320 -0.217 0.000 0.222 33 A C 2.086 179.660 177.584 -0.016 0.000 1.282 33 A CA 2.251 54.253 52.037 -0.059 0.000 0.675 33 A CB -1.431 17.544 19.000 -0.043 0.000 0.838 33 A HN 0.538 nan 8.150 nan 0.000 0.469 34 Y N 0.591 120.817 120.300 -0.125 0.000 2.070 34 Y HA -0.250 4.174 4.550 -0.209 0.000 0.280 34 Y C 2.601 178.482 175.900 -0.032 0.000 1.148 34 Y CA 2.234 60.304 58.100 -0.050 0.000 1.125 34 Y CB -0.421 38.045 38.460 0.010 0.000 0.975 34 Y HN 0.312 nan 8.280 nan 0.000 0.492 35 R N 0.065 120.588 120.500 0.038 0.000 2.159 35 R HA -0.262 3.948 4.340 -0.217 0.000 0.249 35 R C 1.768 177.997 176.300 -0.117 0.000 1.136 35 R CA 1.981 58.058 56.100 -0.039 0.000 0.951 35 R CB -0.808 29.482 30.300 -0.016 0.000 0.876 35 R HN 0.423 nan 8.270 nan 0.000 0.440 36 D N -0.030 120.310 120.400 -0.099 0.000 2.117 36 D HA -0.114 4.396 4.640 -0.217 0.000 0.197 36 D C 1.623 177.851 176.300 -0.119 0.000 0.987 36 D CA 1.038 54.983 54.000 -0.093 0.000 0.829 36 D CB -0.433 40.325 40.800 -0.071 0.000 0.961 36 D HN 0.220 nan 8.370 nan 0.000 0.460 37 N N 0.479 119.087 118.700 -0.154 0.000 2.028 37 N HA -0.119 4.491 4.740 -0.217 0.000 0.194 37 N C 2.179 177.562 175.510 -0.212 0.000 1.050 37 N CA 0.718 53.664 53.050 -0.173 0.000 0.848 37 N CB -0.886 37.484 38.487 -0.194 0.000 1.038 37 N HN 0.058 nan 8.380 nan 0.000 0.423 38 V N 2.063 121.781 119.914 -0.326 0.000 2.233 38 V HA -0.348 3.642 4.120 -0.217 0.000 0.252 38 V C 2.497 178.477 176.094 -0.190 0.000 1.063 38 V CA 2.282 64.411 62.300 -0.285 0.000 1.032 38 V CB -1.357 30.270 31.823 -0.326 0.000 0.645 38 V HN 0.408 nan 8.190 nan 0.000 0.446 39 A N -0.341 122.384 122.820 -0.159 0.000 1.881 39 A HA -0.344 3.846 4.320 -0.217 0.000 0.219 39 A C 2.364 179.883 177.584 -0.108 0.000 1.215 39 A CA 2.575 54.541 52.037 -0.118 0.000 0.648 39 A CB -0.709 18.235 19.000 -0.093 0.000 0.832 39 A HN 0.456 nan 8.150 nan 0.000 0.455 40 R N -0.745 119.693 120.500 -0.104 0.000 2.091 40 R HA -0.140 4.070 4.340 -0.217 0.000 0.238 40 R C 2.111 178.355 176.300 -0.093 0.000 1.136 40 R CA 1.769 57.817 56.100 -0.087 0.000 0.959 40 R CB -0.740 29.514 30.300 -0.078 0.000 0.856 40 R HN 0.700 nan 8.270 nan 0.000 0.437 41 I N 0.606 121.108 120.570 -0.114 0.000 2.072 41 I HA -0.307 3.733 4.170 -0.217 0.000 0.235 41 I C 2.267 178.307 176.117 -0.128 0.000 1.058 41 I CA 0.929 62.161 61.300 -0.114 0.000 1.320 41 I CB -0.450 37.474 38.000 -0.128 0.000 1.047 41 I HN 0.010 nan 8.210 nan 0.000 0.397 42 I N 1.074 121.547 120.570 -0.162 0.000 2.121 42 I HA -0.396 3.643 4.170 -0.217 0.000 0.243 42 I C 2.445 178.477 176.117 -0.143 0.000 1.047 42 I CA 1.866 63.051 61.300 -0.192 0.000 1.308 42 I CB -1.274 36.604 38.000 -0.203 0.000 1.015 42 I HN 0.292 nan 8.210 nan 0.000 0.410 43 K N -0.041 120.294 120.400 -0.109 0.000 2.211 43 K HA -0.164 4.026 4.320 -0.217 0.000 0.203 43 K C 1.801 178.359 176.600 -0.069 0.000 1.050 43 K CA 1.092 57.331 56.287 -0.080 0.000 0.945 43 K CB -0.030 32.431 32.500 -0.066 0.000 0.732 43 K HN 0.334 nan 8.250 nan 0.000 0.451 44 N N 0.922 119.578 118.700 -0.073 0.000 2.080 44 N HA -0.104 4.506 4.740 -0.217 0.000 0.189 44 N C 1.318 176.792 175.510 -0.060 0.000 1.036 44 N CA 1.289 54.303 53.050 -0.059 0.000 0.846 44 N CB -0.354 38.099 38.487 -0.057 0.000 1.015 44 N HN 0.097 nan 8.380 nan 0.000 0.423 45 A N 1.125 123.897 122.820 -0.081 0.000 2.276 45 A HA -0.005 4.185 4.320 -0.217 0.000 0.205 45 A C 0.568 178.109 177.584 -0.072 0.000 1.234 45 A CA 0.285 52.273 52.037 -0.081 0.000 0.797 45 A CB -0.955 17.973 19.000 -0.120 0.000 0.769 45 A HN 0.340 nan 8.150 nan 0.000 0.491 46 M N -2.181 117.382 119.600 -0.062 0.000 2.582 46 M HA -0.228 4.122 4.480 -0.217 0.000 0.184 46 M C 0.697 176.957 176.300 -0.067 0.000 0.558 46 M CA 0.719 55.989 55.300 -0.049 0.000 0.499 46 M CB -1.845 30.742 32.600 -0.022 0.000 1.808 46 M HN 0.489 nan 8.290 nan 0.000 0.705 47 L N 0.982 122.131 121.223 -0.124 0.000 2.591 47 L HA -0.024 4.186 4.340 -0.217 0.000 0.228 47 L C 1.307 178.085 176.870 -0.153 0.000 1.133 47 L CA 0.688 55.404 54.840 -0.206 0.000 0.880 47 L CB -0.162 41.659 42.059 -0.396 0.000 1.033 47 L HN 0.398 nan 8.230 nan 0.000 0.450 48 D N 1.201 121.546 120.400 -0.091 0.000 2.911 48 D HA -0.112 4.398 4.640 -0.217 0.000 0.233 48 D C 1.310 177.607 176.300 -0.005 0.000 1.134 48 D CA 0.165 54.139 54.000 -0.044 0.000 1.011 48 D CB -0.262 40.509 40.800 -0.047 0.000 1.174 48 D HN 0.538 nan 8.370 nan 0.000 0.440 49 I N -4.040 116.544 120.570 0.024 0.000 3.883 49 I HA 0.267 4.307 4.170 -0.217 0.000 0.326 49 I C 1.064 177.203 176.117 0.037 0.000 1.283 49 I CA -0.118 61.198 61.300 0.026 0.000 1.161 49 I CB -0.100 37.909 38.000 0.014 0.000 1.012 49 I HN 0.081 nan 8.210 nan 0.000 0.421 50 G N 3.728 112.557 108.800 0.048 0.000 2.370 50 G HA2 -0.239 3.591 3.960 -0.217 0.000 0.293 50 G HA3 -0.239 3.591 3.960 -0.217 0.000 0.293 50 G C 0.020 174.936 174.900 0.027 0.000 0.992 50 G CA 0.022 45.142 45.100 0.034 0.000 1.247 50 G HN 0.480 nan 8.290 nan 0.000 0.505 51 L N -0.920 120.308 121.223 0.008 0.000 2.559 51 L HA 0.196 4.406 4.340 -0.217 0.000 0.282 51 L C 1.571 178.437 176.870 -0.006 0.000 1.232 51 L CA 0.877 55.708 54.840 -0.016 0.000 0.885 51 L CB 0.549 42.550 42.059 -0.098 0.000 1.131 51 L HN 0.539 nan 8.230 nan 0.000 0.498 52 A N 3.601 126.411 122.820 -0.016 0.000 2.066 52 A HA 0.271 4.461 4.320 -0.217 0.000 0.198 52 A C 0.818 178.375 177.584 -0.046 0.000 1.405 52 A CA -0.162 51.861 52.037 -0.023 0.000 0.973 52 A CB 0.323 19.319 19.000 -0.005 0.000 1.026 52 A HN 0.586 nan 8.150 nan 0.000 0.474 53 M N 0.723 120.300 119.600 -0.038 0.000 2.163 53 M HA 0.297 4.647 4.480 -0.217 0.000 0.305 53 M C -2.502 173.744 176.300 -0.089 0.000 1.166 53 M CA -2.522 52.750 55.300 -0.047 0.000 1.132 53 M CB -1.024 31.565 32.600 -0.019 0.000 1.413 53 M HN -0.112 nan 8.290 nan 0.000 0.478 54 P HA 0.131 nan 4.420 nan 0.000 0.266 54 P C -0.726 176.497 177.300 -0.128 0.000 1.195 54 P CA -0.299 62.724 63.100 -0.128 0.000 0.768 54 P CB 0.312 31.961 31.700 -0.086 0.000 0.838 55 V N 0.055 119.848 119.914 -0.202 0.000 3.046 55 V HA 0.761 4.751 4.120 -0.217 0.000 0.316 55 V C -0.480 175.543 176.094 -0.119 0.000 1.104 55 V CA -1.160 61.042 62.300 -0.163 0.000 1.006 55 V CB 2.060 33.723 31.823 -0.266 0.000 1.058 55 V HN 0.554 nan 8.190 nan 0.000 0.440 56 K N 2.376 122.759 120.400 -0.030 0.000 2.221 56 K HA 0.867 5.057 4.320 -0.217 0.000 0.243 56 K C -1.402 175.248 176.600 0.084 0.000 0.968 56 K CA -0.849 55.456 56.287 0.030 0.000 0.846 56 K CB 2.265 34.796 32.500 0.050 0.000 1.141 56 K HN 0.805 nan 8.250 nan 0.000 0.434 57 I N 1.095 121.763 120.570 0.163 0.000 2.802 57 I HA 0.404 4.444 4.170 -0.217 0.000 0.298 57 I C -1.001 175.275 176.117 0.266 0.000 1.176 57 I CA -0.997 60.448 61.300 0.241 0.000 1.025 57 I CB 2.528 40.713 38.000 0.308 0.000 1.243 57 I HN 0.668 nan 8.210 nan 0.000 0.424 58 R N 6.129 126.780 120.500 0.251 0.000 2.435 58 R HA 0.552 4.762 4.340 -0.217 0.000 0.308 58 R C -1.510 174.931 176.300 0.235 0.000 0.975 58 R CA -0.525 55.701 56.100 0.210 0.000 0.867 58 R CB 0.970 31.364 30.300 0.156 0.000 1.171 58 R HN 0.559 nan 8.270 nan 0.000 0.470 59 I N 4.281 124.994 120.570 0.238 0.000 2.291 59 I HA 0.213 4.253 4.170 -0.217 0.000 0.290 59 I C -0.048 176.162 176.117 0.154 0.000 1.050 59 I CA -0.301 61.127 61.300 0.214 0.000 1.245 59 I CB 1.260 39.384 38.000 0.206 0.000 1.405 59 I HN 0.564 nan 8.210 nan 0.000 0.478 60 E N 5.415 125.717 120.200 0.170 0.000 2.130 60 E HA 0.252 4.472 4.350 -0.217 0.000 0.284 60 E C -0.893 175.810 176.600 0.173 0.000 1.018 60 E CA -0.434 56.043 56.400 0.127 0.000 0.817 60 E CB 1.352 31.155 29.700 0.173 0.000 1.078 60 E HN 0.561 nan 8.360 nan 0.000 0.396 61 C N 3.838 123.199 119.300 0.101 0.000 2.135 61 C HA 0.195 4.525 4.460 -0.217 0.000 0.345 61 C C 0.039 175.160 174.990 0.218 0.000 1.067 61 C CA -0.939 58.225 59.018 0.243 0.000 1.517 61 C CB -1.679 26.196 27.740 0.224 0.000 1.923 61 C HN 0.669 nan 8.230 nan 0.000 0.466 62 H N 2.387 121.638 119.070 0.301 0.000 3.205 62 H HA 0.200 4.625 4.556 -0.219 0.000 0.262 62 H C 0.509 175.869 175.328 0.054 0.000 1.333 62 H CA -0.113 56.035 56.048 0.167 0.000 1.499 62 H CB -0.022 29.819 29.762 0.132 0.000 1.609 62 H HN 0.500 nan 8.280 nan 0.000 0.498 63 M N 5.443 125.046 119.600 0.006 0.000 2.251 63 M HA -0.011 4.339 4.480 -0.217 0.000 0.343 63 M C -1.293 174.744 176.300 -0.438 0.000 1.245 63 M CA -1.919 53.211 55.300 -0.284 0.000 1.061 63 M CB 0.738 33.262 32.600 -0.126 0.000 1.723 63 M HN 0.414 nan 8.290 nan 0.000 0.449 64 P HA 0.034 nan 4.420 nan 0.000 0.236 64 P C -1.004 176.097 177.300 -0.332 0.000 1.177 64 P CA 0.916 63.662 63.100 -0.589 0.000 0.773 64 P CB 0.068 31.226 31.700 -0.905 0.000 0.878 65 D N -4.250 115.981 120.400 -0.283 0.000 2.918 65 D HA 0.199 4.709 4.640 -0.217 0.000 0.342 65 D C 0.539 176.774 176.300 -0.108 0.000 1.403 65 D CA -0.510 53.398 54.000 -0.154 0.000 0.776 65 D CB -0.334 40.391 40.800 -0.126 0.000 1.365 65 D HN -0.190 nan 8.370 nan 0.000 0.468 66 R N -1.202 119.259 120.500 -0.065 0.000 2.317 66 R HA 0.624 4.834 4.340 -0.217 0.000 0.208 66 R C 1.449 177.735 176.300 -0.023 0.000 0.914 66 R CA 1.244 57.321 56.100 -0.038 0.000 1.060 66 R CB -1.393 28.891 30.300 -0.028 0.000 1.015 66 R HN 0.848 nan 8.270 nan 0.000 0.498 67 R N 0.734 121.219 120.500 -0.026 0.000 2.585 67 R HA 0.513 4.723 4.340 -0.217 0.000 0.275 67 R C 0.749 177.057 176.300 0.014 0.000 1.018 67 R CA 0.248 56.345 56.100 -0.005 0.000 1.072 67 R CB -1.183 29.115 30.300 -0.003 0.000 0.953 67 R HN 1.053 nan 8.270 nan 0.000 0.419 68 R N 3.098 123.609 120.500 0.018 0.000 2.474 68 R HA 0.202 4.412 4.340 -0.217 0.000 0.339 68 R C 0.162 176.489 176.300 0.045 0.000 1.033 68 R CA 0.588 56.703 56.100 0.027 0.000 0.997 68 R CB -0.685 29.626 30.300 0.019 0.000 0.963 68 R HN 0.845 nan 8.270 nan 0.000 0.438 69 R N 1.164 121.704 120.500 0.067 0.000 2.828 69 R HA 0.343 4.553 4.340 -0.217 0.000 0.264 69 R C -0.653 175.693 176.300 0.076 0.000 1.022 69 R CA -0.894 55.265 56.100 0.099 0.000 1.021 69 R CB 1.813 32.226 30.300 0.189 0.000 1.163 69 R HN 0.825 nan 8.270 nan 0.000 0.494 70 N N 0.844 119.581 118.700 0.062 0.000 2.425 70 N HA 0.167 4.777 4.740 -0.217 0.000 0.268 70 N C 0.914 176.433 175.510 0.016 0.000 0.991 70 N CA -0.277 52.788 53.050 0.027 0.000 0.931 70 N CB 1.346 39.834 38.487 0.002 0.000 1.130 70 N HN 0.352 nan 8.380 nan 0.000 0.493 71 L N 1.587 122.819 121.223 0.014 0.000 2.017 71 L HA -0.213 3.997 4.340 -0.217 0.000 0.208 71 L C 1.790 178.636 176.870 -0.040 0.000 1.073 71 L CA 1.402 56.244 54.840 0.004 0.000 0.745 71 L CB -0.419 41.646 42.059 0.010 0.000 0.894 71 L HN 0.697 nan 8.230 nan 0.000 0.432 72 D N -1.044 119.331 120.400 -0.042 0.000 2.263 72 D HA -0.202 4.308 4.640 -0.217 0.000 0.208 72 D C 1.458 177.688 176.300 -0.116 0.000 0.971 72 D CA 1.213 55.174 54.000 -0.066 0.000 0.867 72 D CB -0.748 40.025 40.800 -0.045 0.000 0.929 72 D HN 0.419 nan 8.370 nan 0.000 0.492 73 N N 0.014 118.648 118.700 -0.111 0.000 2.188 73 N HA -0.030 4.580 4.740 -0.217 0.000 0.184 73 N C 1.837 177.209 175.510 -0.230 0.000 1.018 73 N CA 0.675 53.633 53.050 -0.154 0.000 0.858 73 N CB -0.091 38.326 38.487 -0.116 0.000 0.989 73 N HN 0.173 nan 8.380 nan 0.000 0.426 74 L N 1.048 122.132 121.223 -0.232 0.000 2.083 74 L HA -0.192 4.018 4.340 -0.217 0.000 0.209 74 L C 2.784 179.518 176.870 -0.226 0.000 1.083 74 L CA 1.005 55.657 54.840 -0.312 0.000 0.752 74 L CB -0.533 41.337 42.059 -0.315 0.000 0.899 74 L HN 0.298 nan 8.230 nan 0.000 0.433 75 Q N 1.195 120.874 119.800 -0.202 0.000 2.016 75 Q HA -0.253 3.957 4.340 -0.217 0.000 0.200 75 Q C 2.202 177.964 176.000 -0.397 0.000 0.978 75 Q CA 1.668 57.281 55.803 -0.316 0.000 0.833 75 Q CB -0.163 28.366 28.738 -0.348 0.000 0.895 75 Q HN 0.373 nan 8.270 nan 0.000 0.427 76 K N -0.197 120.020 120.400 -0.305 0.000 2.113 76 K HA -0.158 4.032 4.320 -0.217 0.000 0.208 76 K C 1.807 178.314 176.600 -0.155 0.000 1.047 76 K CA 1.427 57.583 56.287 -0.218 0.000 0.928 76 K CB -0.073 32.325 32.500 -0.171 0.000 0.716 76 K HN 0.270 nan 8.250 nan 0.000 0.446 77 A N 0.413 123.080 122.820 -0.255 0.000 1.943 77 A HA 0.137 4.327 4.320 -0.217 0.000 0.213 77 A C 2.255 179.813 177.584 -0.043 0.000 1.181 77 A CA 1.164 52.983 52.037 -0.363 0.000 0.653 77 A CB -0.410 18.170 19.000 -0.700 0.000 0.833 77 A HN 0.383 nan 8.150 nan 0.000 0.451 78 A N -0.389 122.444 122.820 0.022 0.000 1.883 78 A HA -0.031 4.159 4.320 -0.217 0.000 0.217 78 A C 1.905 179.688 177.584 0.330 0.000 1.186 78 A CA 1.674 53.833 52.037 0.204 0.000 0.624 78 A CB -0.816 18.308 19.000 0.206 0.000 0.822 78 A HN 0.397 nan 8.150 nan 0.000 0.444 79 F N 0.403 120.403 119.950 0.083 0.000 2.069 79 F HA -0.184 4.216 4.527 -0.212 0.000 0.298 79 F C 2.122 177.977 175.800 0.092 0.000 1.113 79 F CA 1.404 59.513 58.000 0.181 0.000 1.214 79 F CB -1.253 37.865 39.000 0.197 0.000 0.978 79 F HN 0.473 nan 8.300 nan 0.000 0.474 80 D N -0.184 120.385 120.400 0.282 0.000 2.106 80 D HA -0.216 4.294 4.640 -0.217 0.000 0.191 80 D C 2.159 178.542 176.300 0.139 0.000 0.997 80 D CA 1.784 55.904 54.000 0.199 0.000 0.834 80 D CB -0.297 40.615 40.800 0.186 0.000 0.956 80 D HN 0.151 nan 8.370 nan 0.000 0.448 81 A N -0.370 122.549 122.820 0.164 0.000 1.933 81 A HA -0.049 4.141 4.320 -0.217 0.000 0.218 81 A C 2.427 179.979 177.584 -0.055 0.000 1.175 81 A CA 1.156 53.260 52.037 0.112 0.000 0.628 81 A CB -0.704 18.413 19.000 0.195 0.000 0.814 81 A HN 0.390 nan 8.150 nan 0.000 0.444 82 L N -1.268 119.864 121.223 -0.152 0.000 2.044 82 L HA -0.111 4.099 4.340 -0.217 0.000 0.205 82 L C 2.791 179.355 176.870 -0.510 0.000 1.075 82 L CA 1.589 56.206 54.840 -0.371 0.000 0.747 82 L CB -1.034 40.639 42.059 -0.642 0.000 0.903 82 L HN 0.293 nan 8.230 nan 0.000 0.435 83 T N -0.133 114.095 114.554 -0.544 0.000 2.592 83 T HA -0.243 3.977 4.350 -0.217 0.000 0.267 83 T C 1.960 176.575 174.700 -0.143 0.000 1.060 83 T CA 1.465 63.381 62.100 -0.306 0.000 1.167 83 T CB -0.161 68.731 68.868 0.039 0.000 0.863 83 T HN 0.135 nan 8.240 nan 0.000 0.431 84 K N 1.264 121.622 120.400 -0.071 0.000 2.063 84 K HA 0.055 4.245 4.320 -0.217 0.000 0.208 84 K C 2.409 178.971 176.600 -0.064 0.000 1.048 84 K CA 1.318 57.584 56.287 -0.035 0.000 0.928 84 K CB -0.753 31.747 32.500 0.000 0.000 0.713 84 K HN 0.419 nan 8.250 nan 0.000 0.442 85 A N 0.034 122.792 122.820 -0.103 0.000 2.209 85 A HA 0.138 4.328 4.320 -0.217 0.000 0.212 85 A C 1.448 178.979 177.584 -0.088 0.000 1.158 85 A CA 1.323 53.299 52.037 -0.102 0.000 0.742 85 A CB -0.421 18.500 19.000 -0.131 0.000 0.790 85 A HN 0.419 nan 8.150 nan 0.000 0.472 86 G N -1.746 106.995 108.800 -0.098 0.000 2.148 86 G HA2 -0.361 3.469 3.960 -0.217 0.000 0.254 86 G HA3 -0.361 3.469 3.960 -0.217 0.000 0.254 86 G C 0.649 175.533 174.900 -0.027 0.000 0.981 86 G CA 0.615 45.678 45.100 -0.062 0.000 0.670 86 G HN 0.709 nan 8.290 nan 0.000 0.528 87 F N 0.868 120.637 119.950 -0.303 0.000 2.025 87 F HA 0.194 4.505 4.527 -0.361 0.000 0.297 87 F C 1.449 177.127 175.800 -0.204 0.000 1.132 87 F CA 1.515 59.323 58.000 -0.320 0.000 1.191 87 F CB -0.686 38.034 39.000 -0.467 0.000 0.963 87 F HN 0.517 nan 8.300 nan 0.000 0.481 88 W N -0.351 120.751 121.300 -0.331 0.000 2.703 88 W HA 0.562 5.284 4.660 0.104 0.000 0.359 88 W C 0.260 176.671 176.519 -0.181 0.000 1.168 88 W CA -1.073 56.061 57.345 -0.351 0.000 1.177 88 W CB -0.128 29.017 29.460 -0.525 0.000 1.434 88 W HN -0.055 nan 8.180 nan 0.000 0.618 89 L N 0.365 121.754 121.223 0.275 0.000 2.168 89 L HA 0.119 4.329 4.340 -0.217 0.000 0.203 89 L C 0.063 177.062 176.870 0.214 0.000 1.078 89 L CA 1.203 56.139 54.840 0.160 0.000 0.780 89 L CB -0.221 41.879 42.059 0.068 0.000 0.939 89 L HN 0.547 nan 8.230 nan 0.000 0.451 90 D N -0.901 119.627 120.400 0.213 0.000 2.891 90 D HA 0.044 4.554 4.640 -0.217 0.000 0.224 90 D C -0.522 175.698 176.300 -0.133 0.000 1.321 90 D CA -0.611 53.452 54.000 0.105 0.000 0.929 90 D CB 1.199 42.010 40.800 0.018 0.000 1.551 90 D HN 0.058 nan 8.370 nan 0.000 0.574 91 D N 2.388 122.770 120.400 -0.029 0.000 2.348 91 D HA 0.058 4.568 4.640 -0.217 0.000 0.248 91 D C 1.205 177.331 176.300 -0.290 0.000 1.142 91 D CA 0.224 53.990 54.000 -0.391 0.000 0.904 91 D CB -0.166 40.644 40.800 0.017 0.000 0.901 91 D HN 0.299 nan 8.370 nan 0.000 0.523 92 A N -0.179 122.527 122.820 -0.190 0.000 2.238 92 A HA -0.044 4.146 4.320 -0.217 0.000 0.208 92 A C 1.941 179.398 177.584 -0.212 0.000 1.177 92 A CA 0.177 52.124 52.037 -0.150 0.000 0.804 92 A CB -0.341 18.613 19.000 -0.077 0.000 0.823 92 A HN 0.249 nan 8.150 nan 0.000 0.482 93 Q N -0.500 119.087 119.800 -0.355 0.000 2.311 93 Q HA 0.042 4.252 4.340 -0.217 0.000 0.203 93 Q C -0.043 175.723 176.000 -0.389 0.000 0.954 93 Q CA 0.325 55.909 55.803 -0.364 0.000 0.885 93 Q CB 0.093 28.557 28.738 -0.456 0.000 0.963 93 Q HN 0.399 nan 8.270 nan 0.000 0.471 94 V N 3.026 122.643 119.914 -0.495 0.000 2.359 94 V HA -0.050 3.940 4.120 -0.217 0.000 0.248 94 V C 1.164 177.175 176.094 -0.139 0.000 1.091 94 V CA 0.286 62.336 62.300 -0.417 0.000 1.103 94 V CB 0.229 31.734 31.823 -0.529 0.000 1.176 94 V HN 0.227 nan 8.190 nan 0.000 0.488 95 V N 0.174 120.031 119.914 -0.096 0.000 3.623 95 V HA 0.320 4.310 4.120 -0.217 0.000 0.271 95 V C 0.402 176.522 176.094 0.043 0.000 1.248 95 V CA 0.701 62.987 62.300 -0.023 0.000 1.156 95 V CB -0.081 31.718 31.823 -0.040 0.000 0.870 95 V HN 0.808 nan 8.190 nan 0.000 0.453 96 D N 0.119 120.576 120.400 0.095 0.000 2.301 96 D HA 0.231 4.741 4.640 -0.217 0.000 0.187 96 D C -1.117 175.316 176.300 0.222 0.000 1.264 96 D CA -0.405 53.671 54.000 0.126 0.000 0.849 96 D CB 0.684 41.515 40.800 0.052 0.000 1.828 96 D HN 0.529 nan 8.370 nan 0.000 0.526 97 Y N 1.025 121.362 120.300 0.062 0.000 2.609 97 Y HA 0.816 5.242 4.550 -0.206 0.000 0.342 97 Y C -1.097 174.850 175.900 0.079 0.000 1.058 97 Y CA -1.183 56.986 58.100 0.115 0.000 1.055 97 Y CB 1.769 40.386 38.460 0.261 0.000 1.292 97 Y HN 0.359 nan 8.280 nan 0.000 0.476 98 R N 2.306 122.813 120.500 0.013 0.000 2.548 98 R HA 0.670 4.880 4.340 -0.217 0.000 0.280 98 R C -2.466 173.852 176.300 0.030 0.000 1.061 98 R CA -0.671 55.368 56.100 -0.102 0.000 0.915 98 R CB 2.317 32.590 30.300 -0.045 0.000 1.210 98 R HN 0.750 nan 8.270 nan 0.000 0.442 99 V N 3.898 123.801 119.914 -0.019 0.000 2.547 99 V HA 0.590 4.580 4.120 -0.217 0.000 0.299 99 V C -0.475 175.625 176.094 0.011 0.000 1.040 99 V CA -0.739 61.584 62.300 0.037 0.000 0.913 99 V CB 1.800 33.645 31.823 0.036 0.000 0.992 99 V HN 0.533 nan 8.190 nan 0.000 0.449 100 V N 3.915 123.845 119.914 0.027 0.000 2.612 100 V HA 0.356 4.346 4.120 -0.217 0.000 0.301 100 V C -0.198 175.894 176.094 -0.003 0.000 1.059 100 V CA -0.968 61.336 62.300 0.007 0.000 0.886 100 V CB 1.996 33.824 31.823 0.009 0.000 1.007 100 V HN 0.902 nan 8.190 nan 0.000 0.426 101 K N 5.602 125.998 120.400 -0.007 0.000 2.349 101 K HA 0.478 4.668 4.320 -0.217 0.000 0.288 101 K C -0.410 176.151 176.600 -0.065 0.000 1.058 101 K CA -0.219 56.062 56.287 -0.010 0.000 0.953 101 K CB 0.438 32.943 32.500 0.008 0.000 0.997 101 K HN 0.465 nan 8.250 nan 0.000 0.477 102 M N 4.658 124.175 119.600 -0.138 0.000 2.705 102 M HA 0.398 4.748 4.480 -0.217 0.000 0.311 102 M C -2.242 173.982 176.300 -0.127 0.000 1.214 102 M CA -2.972 52.185 55.300 -0.239 0.000 0.920 102 M CB 0.833 32.994 32.600 -0.730 0.000 1.687 102 M HN 0.405 nan 8.290 nan 0.000 0.481 103 P HA 0.010 nan 4.420 nan 0.000 0.263 103 P C -0.508 176.809 177.300 0.029 0.000 1.175 103 P CA -0.161 62.943 63.100 0.005 0.000 0.761 103 P CB 0.093 31.817 31.700 0.039 0.000 0.794 104 V N 3.470 123.382 119.914 -0.003 0.000 2.584 104 V HA 0.025 4.015 4.120 -0.217 0.000 0.303 104 V C 0.997 177.089 176.094 -0.004 0.000 1.035 104 V CA 1.026 63.309 62.300 -0.030 0.000 1.172 104 V CB -0.210 31.582 31.823 -0.052 0.000 0.896 104 V HN 0.583 nan 8.190 nan 0.000 0.486 105 T N 4.432 118.979 114.554 -0.011 0.000 2.876 105 T HA 0.411 4.631 4.350 -0.217 0.000 0.289 105 T C -0.230 174.444 174.700 -0.044 0.000 1.014 105 T CA -0.947 61.152 62.100 -0.002 0.000 0.986 105 T CB 1.209 70.102 68.868 0.041 0.000 1.021 105 T HN 0.850 nan 8.240 nan 0.000 0.458 106 K N 2.732 123.111 120.400 -0.034 0.000 2.440 106 K HA 0.310 4.500 4.320 -0.217 0.000 0.275 106 K C 1.307 177.880 176.600 -0.045 0.000 1.082 106 K CA 1.607 57.868 56.287 -0.043 0.000 1.135 106 K CB -0.774 31.712 32.500 -0.025 0.000 0.864 106 K HN 0.886 nan 8.250 nan 0.000 0.479 107 G N 2.360 111.113 108.800 -0.078 0.000 2.253 107 G HA2 -0.144 3.686 3.960 -0.217 0.000 0.251 107 G HA3 -0.144 3.686 3.960 -0.217 0.000 0.251 107 G C 0.719 175.568 174.900 -0.084 0.000 0.998 107 G CA -0.027 45.036 45.100 -0.061 0.000 0.621 107 G HN 1.869 nan 8.290 nan 0.000 0.524 108 G N -0.878 107.855 108.800 -0.112 0.000 2.879 108 G HA2 0.269 4.099 3.960 -0.217 0.000 0.686 108 G HA3 0.269 4.099 3.960 -0.217 0.000 0.686 108 G C -0.651 174.386 174.900 0.229 0.000 1.115 108 G CA 0.303 45.336 45.100 -0.112 0.000 0.770 108 G HN 0.853 nan 8.290 nan 0.000 0.601 109 R N 0.809 121.514 120.500 0.342 0.000 2.740 109 R HA 0.671 4.881 4.340 -0.217 0.000 0.282 109 R C -0.234 176.366 176.300 0.499 0.000 0.969 109 R CA -0.916 55.386 56.100 0.337 0.000 0.918 109 R CB 1.945 32.299 30.300 0.090 0.000 1.175 109 R HN 0.502 nan 8.270 nan 0.000 0.464 110 L N 1.755 123.184 121.223 0.345 0.000 2.322 110 L HA 0.362 4.572 4.340 -0.217 0.000 0.281 110 L C -0.308 176.703 176.870 0.234 0.000 1.014 110 L CA -0.628 54.380 54.840 0.281 0.000 0.815 110 L CB 1.807 43.966 42.059 0.166 0.000 1.247 110 L HN 0.441 nan 8.230 nan 0.000 0.421 111 E N 3.922 124.287 120.200 0.275 0.000 2.255 111 E HA 0.411 4.631 4.350 -0.217 0.000 0.245 111 E C -1.330 175.395 176.600 0.209 0.000 0.909 111 E CA -0.148 56.392 56.400 0.233 0.000 0.747 111 E CB 0.805 30.711 29.700 0.343 0.000 1.215 111 E HN 0.375 nan 8.360 nan 0.000 0.424 112 L N 3.200 124.530 121.223 0.179 0.000 2.295 112 L HA 0.579 4.789 4.340 -0.217 0.000 0.285 112 L C -0.322 176.671 176.870 0.204 0.000 1.035 112 L CA -0.494 54.470 54.840 0.208 0.000 0.806 112 L CB 1.922 44.107 42.059 0.210 0.000 1.214 112 L HN 0.419 nan 8.230 nan 0.000 0.426 113 T N 3.922 118.614 114.554 0.231 0.000 2.881 113 T HA 0.598 4.818 4.350 -0.217 0.000 0.291 113 T C -0.415 174.447 174.700 0.270 0.000 0.990 113 T CA -0.345 61.891 62.100 0.226 0.000 0.976 113 T CB 1.627 70.597 68.868 0.169 0.000 0.970 113 T HN 0.147 nan 8.240 nan 0.000 0.438 114 I N 1.878 122.653 120.570 0.342 0.000 2.982 114 I HA 0.718 4.758 4.170 -0.217 0.000 0.312 114 I C 0.279 176.579 176.117 0.306 0.000 1.041 114 I CA -0.472 61.038 61.300 0.349 0.000 1.053 114 I CB 2.220 40.505 38.000 0.475 0.000 1.248 114 I HN 0.509 nan 8.210 nan 0.000 0.471 115 T N 1.571 116.264 114.554 0.231 0.000 3.395 115 T HA 0.250 4.470 4.350 -0.217 0.000 0.330 115 T C -0.425 174.352 174.700 0.130 0.000 1.076 115 T CA -0.720 61.480 62.100 0.168 0.000 1.070 115 T CB 1.254 70.183 68.868 0.101 0.000 1.119 115 T HN 0.516 nan 8.240 nan 0.000 0.462 116 E N 1.957 122.248 120.200 0.152 0.000 3.368 116 E HA 0.372 4.592 4.350 -0.217 0.000 0.320 116 E C 0.441 177.068 176.600 0.045 0.000 1.507 116 E CA 0.137 56.594 56.400 0.096 0.000 1.600 116 E CB 0.315 30.091 29.700 0.126 0.000 1.117 116 E HN 0.547 nan 8.360 nan 0.000 0.726 117 M N -1.002 118.615 119.600 0.027 0.000 5.797 117 M HA 0.080 4.430 4.480 -0.217 0.000 0.689 117 M C 0.050 176.353 176.300 0.005 0.000 2.434 117 M CA 0.217 55.524 55.300 0.012 0.000 0.249 117 M CB 0.432 33.033 32.600 0.002 0.000 1.474 117 M HN 0.668 nan 8.290 nan 0.000 0.732 118 G N 0.000 108.805 108.800 0.008 0.000 5.446 118 G HA2 0.000 3.830 3.960 -0.217 0.000 0.244 118 G HA3 0.000 3.830 3.960 -0.217 0.000 0.244 118 G CA 0.000 45.102 45.100 0.003 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925