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 2xod_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVAYDSMTG NVKRFIHKLN MPAVQIGEDL VIDEDFILIT YTTGFGNVPE DATA SEQUENCE RVLEFLERNN EKLKGVSASG NRNWGDMFGA SADKISAKYE VPIVSKFELS DATA SEQUENCE GTNNDVEYFK ERVREIAT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.341 55.300 0.068 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 L N 1.998 123.300 121.223 0.132 0.000 2.416 2 L HA 0.498 4.540 4.340 -0.496 0.000 0.272 2 L C -1.197 175.816 176.870 0.239 0.000 1.161 2 L CA 0.194 55.131 54.840 0.161 0.000 0.845 2 L CB 0.927 43.080 42.059 0.157 0.000 1.119 2 L HN 0.395 nan 8.230 nan 0.000 0.464 3 V N 5.711 125.759 119.914 0.224 0.000 2.370 3 V HA 0.722 4.544 4.120 -0.496 0.000 0.283 3 V C 0.309 176.554 176.094 0.252 0.000 1.023 3 V CA -0.449 62.024 62.300 0.289 0.000 0.857 3 V CB 0.958 32.940 31.823 0.266 0.000 0.985 3 V HN 0.995 nan 8.190 nan 0.000 0.443 4 A N 5.584 128.564 122.820 0.268 0.000 2.305 4 A HA 0.913 4.935 4.320 -0.496 0.000 0.322 4 A C -0.902 176.768 177.584 0.143 0.000 1.187 4 A CA -0.414 51.657 52.037 0.057 0.000 0.825 4 A CB 0.758 19.637 19.000 -0.201 0.000 1.164 4 A HN 1.129 nan 8.150 nan 0.000 0.498 5 Y N -0.356 119.888 120.300 -0.094 0.000 2.615 5 Y HA 0.835 5.084 4.550 -0.503 0.000 0.341 5 Y C -1.247 174.613 175.900 -0.067 0.000 1.089 5 Y CA -1.486 56.597 58.100 -0.027 0.000 1.049 5 Y CB 1.406 39.890 38.460 0.040 0.000 1.296 5 Y HN 0.510 nan 8.280 nan 0.000 0.470 6 D N 0.174 120.640 120.400 0.110 0.000 2.645 6 D HA 0.604 4.946 4.640 -0.496 0.000 0.228 6 D C -1.696 174.844 176.300 0.400 0.000 1.148 6 D CA -0.229 53.824 54.000 0.088 0.000 0.860 6 D CB 2.573 43.395 40.800 0.038 0.000 1.548 6 D HN 0.687 nan 8.370 nan 0.000 0.460 7 S N 1.972 117.855 115.700 0.306 0.000 2.592 7 S HA 0.331 4.503 4.470 -0.496 0.000 0.275 7 S C 0.082 174.638 174.600 -0.074 0.000 1.169 7 S CA -0.495 57.781 58.200 0.126 0.000 0.958 7 S CB 1.071 64.391 63.200 0.201 0.000 1.095 7 S HN 0.547 nan 8.310 nan 0.000 0.471 8 M N 4.388 123.719 119.600 -0.447 0.000 2.556 8 M HA 0.211 4.394 4.480 -0.496 0.000 0.264 8 M C 1.514 177.697 176.300 -0.194 0.000 1.163 8 M CA 1.855 56.996 55.300 -0.264 0.000 1.186 8 M CB 0.163 32.568 32.600 -0.324 0.000 1.321 8 M HN 0.664 nan 8.290 nan 0.000 0.485 9 T N -3.370 111.038 114.554 -0.244 0.000 3.129 9 T HA 0.550 4.602 4.350 -0.496 0.000 0.267 9 T C 1.242 175.892 174.700 -0.084 0.000 1.018 9 T CA 0.219 62.240 62.100 -0.132 0.000 0.903 9 T CB 0.231 69.027 68.868 -0.120 0.000 1.067 9 T HN 0.704 nan 8.240 nan 0.000 0.549 10 G N 1.782 110.540 108.800 -0.070 0.000 2.194 10 G HA2 -0.303 3.360 3.960 -0.496 0.000 0.236 10 G HA3 -0.303 3.360 3.960 -0.496 0.000 0.236 10 G C 0.941 175.850 174.900 0.015 0.000 0.987 10 G CA 0.179 45.272 45.100 -0.012 0.000 0.635 10 G HN 0.458 nan 8.290 nan 0.000 0.520 11 N N 0.550 119.254 118.700 0.008 0.000 2.106 11 N HA -0.022 4.421 4.740 -0.496 0.000 0.188 11 N C 2.380 177.981 175.510 0.152 0.000 1.029 11 N CA 1.715 54.809 53.050 0.073 0.000 0.848 11 N CB -0.569 37.957 38.487 0.065 0.000 1.007 11 N HN 0.371 nan 8.380 nan 0.000 0.423 12 V N 1.652 121.655 119.914 0.148 0.000 2.407 12 V HA -0.203 3.620 4.120 -0.496 0.000 0.248 12 V C 2.430 178.602 176.094 0.129 0.000 1.055 12 V CA 1.432 63.864 62.300 0.221 0.000 1.049 12 V CB -0.451 31.526 31.823 0.257 0.000 0.662 12 V HN 0.343 nan 8.190 nan 0.000 0.455 13 K N 0.183 120.644 120.400 0.101 0.000 2.063 13 K HA -0.245 3.777 4.320 -0.496 0.000 0.208 13 K C 2.409 179.062 176.600 0.088 0.000 1.048 13 K CA 1.817 58.126 56.287 0.035 0.000 0.928 13 K CB -0.182 32.413 32.500 0.158 0.000 0.713 13 K HN 0.323 nan 8.250 nan 0.000 0.442 14 R N -0.300 120.241 120.500 0.067 0.000 2.081 14 R HA -0.174 3.869 4.340 -0.496 0.000 0.235 14 R C 2.216 178.550 176.300 0.057 0.000 1.131 14 R CA 1.694 57.819 56.100 0.042 0.000 0.960 14 R CB -0.436 29.882 30.300 0.029 0.000 0.856 14 R HN 0.246 nan 8.270 nan 0.000 0.436 15 F N 1.270 121.174 119.950 -0.076 0.000 2.091 15 F HA -0.255 3.987 4.527 -0.475 0.000 0.299 15 F C 2.013 177.668 175.800 -0.243 0.000 1.103 15 F CA 1.485 59.369 58.000 -0.193 0.000 1.228 15 F CB -0.171 38.683 39.000 -0.243 0.000 0.984 15 F HN 0.003 nan 8.300 nan 0.000 0.477 16 I N 0.045 120.531 120.570 -0.141 0.000 2.208 16 I HA -0.334 3.539 4.170 -0.496 0.000 0.245 16 I C 2.304 178.201 176.117 -0.367 0.000 1.097 16 I CA 1.813 62.898 61.300 -0.359 0.000 1.363 16 I CB -1.519 36.068 38.000 -0.687 0.000 1.051 16 I HN 0.252 nan 8.210 nan 0.000 0.413 17 H N 0.731 119.643 119.070 -0.264 0.000 2.423 17 H HA -0.067 4.190 4.556 -0.499 0.000 0.297 17 H C 2.102 177.305 175.328 -0.208 0.000 1.075 17 H CA 1.077 57.011 56.048 -0.190 0.000 1.342 17 H CB -0.068 29.616 29.762 -0.130 0.000 1.395 17 H HN 0.249 nan 8.280 nan 0.000 0.530 18 K N 0.239 120.528 120.400 -0.185 0.000 2.283 18 K HA -0.045 3.977 4.320 -0.496 0.000 0.202 18 K C 1.696 178.120 176.600 -0.294 0.000 1.048 18 K CA 0.660 56.800 56.287 -0.246 0.000 0.948 18 K CB 0.086 32.389 32.500 -0.328 0.000 0.742 18 K HN 0.282 nan 8.250 nan 0.000 0.458 19 L N 0.656 121.659 121.223 -0.368 0.000 2.156 19 L HA -0.084 3.958 4.340 -0.496 0.000 0.208 19 L C 0.377 177.157 176.870 -0.149 0.000 1.095 19 L CA 0.385 55.056 54.840 -0.282 0.000 0.770 19 L CB -0.397 41.487 42.059 -0.292 0.000 0.914 19 L HN 0.300 nan 8.230 nan 0.000 0.439 20 N N -0.010 118.604 118.700 -0.143 0.000 2.714 20 N HA -0.186 4.257 4.740 -0.496 0.000 0.250 20 N C -0.108 175.365 175.510 -0.063 0.000 1.117 20 N CA 1.096 54.091 53.050 -0.092 0.000 0.719 20 N CB -0.987 37.462 38.487 -0.064 0.000 1.081 20 N HN 0.360 nan 8.380 nan 0.000 0.557 21 M N 0.157 119.720 119.600 -0.062 0.000 2.528 21 M HA 0.370 4.552 4.480 -0.496 0.000 0.318 21 M C -1.989 174.303 176.300 -0.014 0.000 1.195 21 M CA -1.609 53.685 55.300 -0.011 0.000 1.000 21 M CB 0.753 33.380 32.600 0.046 0.000 1.615 21 M HN -0.242 nan 8.290 nan 0.000 0.469 22 P HA 0.197 nan 4.420 nan 0.000 0.264 22 P C -1.538 175.788 177.300 0.044 0.000 1.193 22 P CA 0.049 63.162 63.100 0.022 0.000 0.763 22 P CB 0.378 32.100 31.700 0.036 0.000 0.810 23 A N 2.748 125.590 122.820 0.037 0.000 2.549 23 A HA 0.673 4.695 4.320 -0.496 0.000 0.297 23 A C -1.467 176.189 177.584 0.119 0.000 1.061 23 A CA -0.688 51.406 52.037 0.095 0.000 0.690 23 A CB 1.858 20.877 19.000 0.033 0.000 1.287 23 A HN 0.421 nan 8.150 nan 0.000 0.402 24 V N 1.899 121.891 119.914 0.130 0.000 2.686 24 V HA 0.597 4.419 4.120 -0.496 0.000 0.306 24 V C -0.554 175.379 176.094 -0.268 0.000 1.065 24 V CA -0.496 61.793 62.300 -0.019 0.000 0.894 24 V CB 1.848 33.625 31.823 -0.077 0.000 1.004 24 V HN 1.197 nan 8.190 nan 0.000 0.424 25 Q N 5.334 124.867 119.800 -0.444 0.000 2.297 25 Q HA 0.381 4.424 4.340 -0.496 0.000 0.267 25 Q C -0.422 175.252 176.000 -0.544 0.000 1.006 25 Q CA 0.423 55.724 55.803 -0.837 0.000 0.896 25 Q CB 0.722 29.142 28.738 -0.530 0.000 1.186 25 Q HN 0.700 nan 8.270 nan 0.000 0.392 26 I N 3.371 123.564 120.570 -0.629 0.000 2.813 26 I HA 0.338 4.210 4.170 -0.496 0.000 0.287 26 I C 0.881 176.794 176.117 -0.339 0.000 1.196 26 I CA 0.966 61.894 61.300 -0.621 0.000 1.421 26 I CB 0.660 38.170 38.000 -0.817 0.000 1.365 26 I HN 0.794 nan 8.210 nan 0.000 0.591 27 G N 3.441 112.114 108.800 -0.211 0.000 2.708 27 G HA2 0.389 4.051 3.960 -0.496 0.000 0.289 27 G HA3 0.389 4.051 3.960 -0.496 0.000 0.289 27 G C -0.293 174.615 174.900 0.014 0.000 1.416 27 G CA -0.374 44.676 45.100 -0.085 0.000 0.829 27 G HN 0.569 nan 8.290 nan 0.000 0.480 28 E N -0.410 119.802 120.200 0.020 0.000 2.358 28 E HA 0.026 4.079 4.350 -0.496 0.000 0.195 28 E C 1.093 177.718 176.600 0.041 0.000 1.010 28 E CA 0.487 56.915 56.400 0.047 0.000 0.856 28 E CB 0.406 30.123 29.700 0.027 0.000 0.795 28 E HN 0.392 nan 8.360 nan 0.000 0.504 29 D N -0.058 120.357 120.400 0.025 0.000 2.333 29 D HA -0.012 4.331 4.640 -0.496 0.000 0.208 29 D C 0.109 176.426 176.300 0.028 0.000 0.984 29 D CA 0.059 54.070 54.000 0.017 0.000 0.873 29 D CB 0.219 41.021 40.800 0.003 0.000 0.935 29 D HN 0.105 nan 8.370 nan 0.000 0.521 30 L N 1.385 122.644 121.223 0.060 0.000 2.367 30 L HA 0.136 4.179 4.340 -0.496 0.000 0.275 30 L C -0.670 176.244 176.870 0.073 0.000 1.129 30 L CA -0.011 54.868 54.840 0.065 0.000 0.839 30 L CB 1.235 43.334 42.059 0.067 0.000 1.133 30 L HN -0.330 nan 8.230 nan 0.000 0.453 31 V N 7.228 127.154 119.914 0.020 0.000 2.378 31 V HA 0.401 4.223 4.120 -0.496 0.000 0.288 31 V C 0.259 176.341 176.094 -0.020 0.000 1.016 31 V CA -0.531 61.758 62.300 -0.019 0.000 0.840 31 V CB 1.259 33.068 31.823 -0.023 0.000 0.994 31 V HN 0.603 nan 8.190 nan 0.000 0.431 32 I N 4.784 125.325 120.570 -0.049 0.000 2.365 32 I HA 0.292 4.165 4.170 -0.496 0.000 0.291 32 I C 0.732 176.853 176.117 0.008 0.000 1.004 32 I CA -0.312 60.959 61.300 -0.048 0.000 1.311 32 I CB 1.747 39.634 38.000 -0.188 0.000 1.401 32 I HN 0.744 nan 8.210 nan 0.000 0.491 33 D N 4.081 124.497 120.400 0.026 0.000 2.360 33 D HA -0.001 4.341 4.640 -0.496 0.000 0.210 33 D C 0.224 176.558 176.300 0.056 0.000 1.047 33 D CA 0.168 54.188 54.000 0.033 0.000 0.854 33 D CB 0.344 41.156 40.800 0.020 0.000 0.936 33 D HN 0.723 nan 8.370 nan 0.000 0.514 34 E N -0.396 119.862 120.200 0.096 0.000 2.456 34 E HA 0.328 4.380 4.350 -0.496 0.000 0.276 34 E C -1.304 175.410 176.600 0.190 0.000 0.981 34 E CA -0.940 55.525 56.400 0.108 0.000 0.814 34 E CB 0.719 30.471 29.700 0.087 0.000 1.382 34 E HN -0.340 nan 8.360 nan 0.000 0.459 35 D N 0.732 121.209 120.400 0.130 0.000 2.472 35 D HA 0.246 4.589 4.640 -0.496 0.000 0.237 35 D C -0.546 175.883 176.300 0.215 0.000 1.141 35 D CA 0.731 54.793 54.000 0.104 0.000 0.875 35 D CB 0.112 40.927 40.800 0.026 0.000 1.192 35 D HN 0.396 nan 8.370 nan 0.000 0.450 36 F N -0.335 119.640 119.950 0.042 0.000 2.662 36 F HA 0.560 4.787 4.527 -0.500 0.000 0.312 36 F C -1.483 174.368 175.800 0.085 0.000 1.113 36 F CA -1.287 56.759 58.000 0.076 0.000 0.951 36 F CB 1.070 40.137 39.000 0.111 0.000 1.344 36 F HN -0.018 nan 8.300 nan 0.000 0.462 37 I N 3.503 124.214 120.570 0.235 0.000 2.377 37 I HA 0.384 4.256 4.170 -0.496 0.000 0.293 37 I C -0.745 175.625 176.117 0.422 0.000 0.987 37 I CA -0.708 60.706 61.300 0.191 0.000 1.185 37 I CB 1.502 39.634 38.000 0.221 0.000 1.341 37 I HN 0.674 nan 8.210 nan 0.000 0.455 38 L N 7.992 129.420 121.223 0.342 0.000 2.312 38 L HA 0.533 4.575 4.340 -0.496 0.000 0.281 38 L C -0.537 176.516 176.870 0.305 0.000 1.070 38 L CA 0.134 55.206 54.840 0.386 0.000 0.805 38 L CB 0.753 43.024 42.059 0.355 0.000 1.174 38 L HN 0.360 nan 8.230 nan 0.000 0.434 39 I N 4.514 125.251 120.570 0.278 0.000 2.382 39 I HA 0.324 4.196 4.170 -0.496 0.000 0.286 39 I C -0.026 176.189 176.117 0.165 0.000 1.002 39 I CA -0.334 61.096 61.300 0.217 0.000 1.135 39 I CB 1.667 39.793 38.000 0.209 0.000 1.288 39 I HN 0.588 nan 8.210 nan 0.000 0.448 40 T N 5.137 119.730 114.554 0.065 0.000 2.942 40 T HA 0.580 4.633 4.350 -0.496 0.000 0.289 40 T C -0.536 174.140 174.700 -0.041 0.000 1.044 40 T CA -0.343 61.748 62.100 -0.014 0.000 1.023 40 T CB 1.086 69.892 68.868 -0.103 0.000 1.123 40 T HN 0.400 nan 8.240 nan 0.000 0.512 41 Y N 0.136 120.387 120.300 -0.082 0.000 2.496 41 Y HA 0.781 4.999 4.550 -0.553 0.000 0.325 41 Y C 0.012 175.819 175.900 -0.156 0.000 1.271 41 Y CA -0.907 57.108 58.100 -0.142 0.000 1.368 41 Y CB 0.376 38.779 38.460 -0.095 0.000 1.415 41 Y HN 0.414 nan 8.280 nan 0.000 0.527 42 T N 1.321 115.830 114.554 -0.076 0.000 2.812 42 T HA 0.415 4.467 4.350 -0.496 0.000 0.282 42 T C -0.297 174.294 174.700 -0.182 0.000 0.990 42 T CA -0.794 61.177 62.100 -0.214 0.000 0.960 42 T CB 1.061 69.775 68.868 -0.256 0.000 0.948 42 T HN 0.903 nan 8.240 nan 0.000 0.438 43 T N 0.088 114.502 114.554 -0.235 0.000 2.897 43 T HA 0.660 4.712 4.350 -0.496 0.000 0.278 43 T C 0.939 175.390 174.700 -0.416 0.000 0.981 43 T CA -0.822 61.150 62.100 -0.213 0.000 0.973 43 T CB 0.724 69.525 68.868 -0.111 0.000 1.092 43 T HN 0.677 nan 8.240 nan 0.000 0.543 44 G N -0.039 108.505 108.800 -0.426 0.000 2.224 44 G HA2 0.319 3.982 3.960 -0.496 0.000 0.239 44 G HA3 0.319 3.982 3.960 -0.496 0.000 0.239 44 G C -0.242 174.335 174.900 -0.537 0.000 1.240 44 G CA -0.498 44.140 45.100 -0.770 0.000 0.896 44 G HN 0.876 nan 8.290 nan 0.000 0.496 45 F N -0.279 119.371 119.950 -0.499 0.000 3.058 45 F HA -0.204 4.059 4.527 -0.440 0.000 0.295 45 F C 1.666 177.391 175.800 -0.125 0.000 0.875 45 F CA 1.362 59.312 58.000 -0.085 0.000 1.150 45 F CB -1.554 37.484 39.000 0.065 0.000 1.175 45 F HN 1.701 nan 8.300 nan 0.000 0.599 46 G N -0.433 108.254 108.800 -0.188 0.000 2.147 46 G HA2 -0.308 3.355 3.960 -0.496 0.000 0.244 46 G HA3 -0.308 3.355 3.960 -0.496 0.000 0.244 46 G C 0.175 175.006 174.900 -0.115 0.000 1.005 46 G CA 0.092 45.118 45.100 -0.122 0.000 0.713 46 G HN 0.572 nan 8.290 nan 0.000 0.515 47 N N -0.936 117.676 118.700 -0.147 0.000 2.476 47 N HA 0.576 5.018 4.740 -0.496 0.000 0.276 47 N C 0.216 175.634 175.510 -0.153 0.000 1.204 47 N CA -0.339 52.647 53.050 -0.106 0.000 0.974 47 N CB 1.826 40.279 38.487 -0.058 0.000 1.204 47 N HN 0.045 nan 8.380 nan 0.000 0.543 48 V N 2.483 122.323 119.914 -0.123 0.000 2.439 48 V HA 0.278 4.101 4.120 -0.496 0.000 0.282 48 V C -2.032 173.961 176.094 -0.170 0.000 1.039 48 V CA -1.641 60.569 62.300 -0.151 0.000 0.913 48 V CB 1.224 33.002 31.823 -0.076 0.000 0.983 48 V HN 0.547 nan 8.190 nan 0.000 0.460 49 P HA 0.039 nan 4.420 nan 0.000 0.266 49 P C 0.747 177.987 177.300 -0.101 0.000 1.195 49 P CA 0.082 63.040 63.100 -0.238 0.000 0.768 49 P CB 0.732 32.150 31.700 -0.470 0.000 0.838 50 E N 3.800 123.975 120.200 -0.041 0.000 2.130 50 E HA -0.272 3.780 4.350 -0.496 0.000 0.196 50 E C 1.905 178.511 176.600 0.011 0.000 0.998 50 E CA 1.637 58.034 56.400 -0.004 0.000 0.806 50 E CB -0.263 29.444 29.700 0.011 0.000 0.738 50 E HN 0.300 nan 8.360 nan 0.000 0.459 51 R N -0.470 120.034 120.500 0.008 0.000 2.092 51 R HA -0.083 3.960 4.340 -0.496 0.000 0.231 51 R C 2.137 178.464 176.300 0.045 0.000 1.119 51 R CA 1.412 57.525 56.100 0.022 0.000 0.970 51 R CB -0.163 30.142 30.300 0.010 0.000 0.864 51 R HN 0.171 nan 8.270 nan 0.000 0.440 52 V N 1.236 121.155 119.914 0.009 0.000 2.358 52 V HA -0.234 3.588 4.120 -0.496 0.000 0.246 52 V C 2.337 178.518 176.094 0.144 0.000 1.047 52 V CA 1.609 63.949 62.300 0.066 0.000 1.035 52 V CB -0.391 31.415 31.823 -0.027 0.000 0.658 52 V HN 0.333 nan 8.190 nan 0.000 0.452 53 L N -0.416 120.854 121.223 0.079 0.000 2.012 53 L HA -0.183 3.859 4.340 -0.496 0.000 0.210 53 L C 2.785 179.715 176.870 0.101 0.000 1.073 53 L CA 1.614 56.510 54.840 0.093 0.000 0.748 53 L CB -0.691 41.398 42.059 0.052 0.000 0.891 53 L HN 0.347 nan 8.230 nan 0.000 0.431 54 E N -0.257 119.996 120.200 0.089 0.000 2.077 54 E HA -0.262 3.790 4.350 -0.496 0.000 0.193 54 E C 2.048 178.703 176.600 0.092 0.000 0.989 54 E CA 1.526 57.972 56.400 0.077 0.000 0.800 54 E CB -0.336 29.403 29.700 0.064 0.000 0.746 54 E HN 0.427 nan 8.360 nan 0.000 0.452 55 F N 1.485 121.426 119.950 -0.016 0.000 2.134 55 F HA -0.146 4.083 4.527 -0.497 0.000 0.299 55 F C 2.140 177.927 175.800 -0.021 0.000 1.097 55 F CA 1.137 59.117 58.000 -0.033 0.000 1.264 55 F CB -0.237 38.731 39.000 -0.053 0.000 1.001 55 F HN -0.100 nan 8.300 nan 0.000 0.479 56 L N 0.050 121.236 121.223 -0.063 0.000 2.156 56 L HA -0.150 3.893 4.340 -0.496 0.000 0.208 56 L C 2.341 179.092 176.870 -0.199 0.000 1.095 56 L CA 1.220 55.934 54.840 -0.210 0.000 0.770 56 L CB -0.713 41.339 42.059 -0.012 0.000 0.914 56 L HN 0.187 nan 8.230 nan 0.000 0.439 57 E N 0.030 120.203 120.200 -0.046 0.000 2.118 57 E HA -0.236 3.817 4.350 -0.496 0.000 0.195 57 E C 2.266 178.817 176.600 -0.081 0.000 0.992 57 E CA 1.133 57.532 56.400 -0.001 0.000 0.804 57 E CB 0.050 29.766 29.700 0.026 0.000 0.741 57 E HN 0.438 nan 8.360 nan 0.000 0.458 58 R N -0.216 120.188 120.500 -0.160 0.000 2.173 58 R HA 0.108 4.150 4.340 -0.496 0.000 0.208 58 R C 1.198 177.352 176.300 -0.245 0.000 1.035 58 R CA 0.492 56.487 56.100 -0.174 0.000 1.004 58 R CB 0.312 30.521 30.300 -0.152 0.000 0.917 58 R HN 0.057 nan 8.270 nan 0.000 0.462 59 N N 0.671 119.129 118.700 -0.403 0.000 2.200 59 N HA -0.019 4.424 4.740 -0.496 0.000 0.224 59 N C 0.220 175.594 175.510 -0.227 0.000 1.179 59 N CA 0.075 52.892 53.050 -0.388 0.000 0.877 59 N CB 0.637 38.611 38.487 -0.854 0.000 1.072 59 N HN 0.298 nan 8.380 nan 0.000 0.519 60 N N 1.296 119.801 118.700 -0.325 0.000 2.309 60 N HA -0.184 4.258 4.740 -0.496 0.000 0.182 60 N C 1.539 176.886 175.510 -0.272 0.000 1.018 60 N CA 0.986 53.752 53.050 -0.473 0.000 0.876 60 N CB -0.108 37.793 38.487 -0.977 0.000 0.972 60 N HN 0.054 nan 8.380 nan 0.000 0.434 61 E N 0.835 120.948 120.200 -0.145 0.000 2.204 61 E HA -0.111 3.941 4.350 -0.496 0.000 0.194 61 E C 1.026 177.577 176.600 -0.081 0.000 0.989 61 E CA 1.140 57.489 56.400 -0.086 0.000 0.824 61 E CB -0.024 29.648 29.700 -0.047 0.000 0.756 61 E HN 0.180 nan 8.360 nan 0.000 0.477 62 K N 0.072 120.448 120.400 -0.040 0.000 2.404 62 K HA 0.116 4.138 4.320 -0.496 0.000 0.194 62 K C 0.083 176.465 176.600 -0.363 0.000 1.023 62 K CA -0.259 56.015 56.287 -0.021 0.000 1.094 62 K CB -0.258 32.377 32.500 0.226 0.000 0.841 62 K HN 0.189 nan 8.250 nan 0.000 0.523 63 L N 2.115 122.993 121.223 -0.575 0.000 2.477 63 L HA 0.014 4.056 4.340 -0.496 0.000 0.272 63 L C 0.751 177.338 176.870 -0.472 0.000 1.157 63 L CA 0.718 55.009 54.840 -0.915 0.000 0.889 63 L CB 0.577 42.285 42.059 -0.584 0.000 1.158 63 L HN -0.157 nan 8.230 nan 0.000 0.473 64 K N 3.962 124.105 120.400 -0.429 0.000 2.373 64 K HA 0.495 4.517 4.320 -0.496 0.000 0.200 64 K C 0.278 176.790 176.600 -0.147 0.000 1.054 64 K CA 0.470 56.629 56.287 -0.215 0.000 1.065 64 K CB 0.963 33.366 32.500 -0.162 0.000 0.886 64 K HN 0.788 nan 8.250 nan 0.000 0.546 65 G N 0.110 108.822 108.800 -0.146 0.000 2.355 65 G HA2 0.324 3.986 3.960 -0.496 0.000 0.296 65 G HA3 0.324 3.986 3.960 -0.496 0.000 0.296 65 G C -2.041 172.857 174.900 -0.003 0.000 1.507 65 G CA -0.497 44.566 45.100 -0.062 0.000 0.823 65 G HN -0.092 nan 8.290 nan 0.000 0.569 66 V N -0.204 119.738 119.914 0.047 0.000 2.808 66 V HA 0.871 4.694 4.120 -0.496 0.000 0.308 66 V C -0.475 175.699 176.094 0.133 0.000 1.099 66 V CA -0.102 62.259 62.300 0.102 0.000 0.920 66 V CB 1.955 33.823 31.823 0.074 0.000 1.014 66 V HN 1.449 nan 8.190 nan 0.000 0.425 67 S N 4.625 120.449 115.700 0.207 0.000 2.532 67 S HA 0.927 5.099 4.470 -0.496 0.000 0.301 67 S C -0.402 174.208 174.600 0.016 0.000 1.083 67 S CA 0.130 58.452 58.200 0.203 0.000 1.025 67 S CB 1.597 65.082 63.200 0.475 0.000 1.056 67 S HN 1.701 nan 8.310 nan 0.000 0.494 68 A N 2.449 125.170 122.820 -0.166 0.000 2.355 68 A HA 0.728 4.750 4.320 -0.496 0.000 0.317 68 A C -0.174 176.923 177.584 -0.813 0.000 1.094 68 A CA -0.641 51.178 52.037 -0.364 0.000 0.764 68 A CB 1.576 20.374 19.000 -0.337 0.000 1.230 68 A HN 0.772 nan 8.150 nan 0.000 0.448 69 S N 1.116 116.280 115.700 -0.893 0.000 2.537 69 S HA 0.734 4.907 4.470 -0.496 0.000 0.275 69 S C 0.514 174.866 174.600 -0.413 0.000 1.272 69 S CA 0.469 58.068 58.200 -1.001 0.000 1.050 69 S CB 0.718 63.549 63.200 -0.616 0.000 0.961 69 S HN 1.725 nan 8.310 nan 0.000 0.496 70 G N 2.782 111.454 108.800 -0.213 0.000 2.793 70 G HA2 0.404 4.066 3.960 -0.496 0.000 0.248 70 G HA3 0.404 4.066 3.960 -0.496 0.000 0.248 70 G C -1.603 173.456 174.900 0.265 0.000 1.198 70 G CA -0.497 44.617 45.100 0.022 0.000 0.865 70 G HN 0.685 nan 8.290 nan 0.000 0.534 71 N N -0.597 118.364 118.700 0.435 0.000 2.503 71 N HA 0.225 4.667 4.740 -0.496 0.000 0.287 71 N C 0.575 176.213 175.510 0.212 0.000 1.096 71 N CA -0.534 52.687 53.050 0.285 0.000 0.936 71 N CB 2.450 41.115 38.487 0.297 0.000 1.570 71 N HN 0.467 nan 8.380 nan 0.000 0.504 72 R N 1.626 121.996 120.500 -0.217 0.000 2.293 72 R HA 0.066 4.109 4.340 -0.496 0.000 0.219 72 R C 1.110 177.363 176.300 -0.077 0.000 1.091 72 R CA 0.600 56.486 56.100 -0.356 0.000 1.004 72 R CB 0.002 29.982 30.300 -0.534 0.000 0.865 72 R HN 0.569 nan 8.270 nan 0.000 0.469 73 N N -0.306 118.386 118.700 -0.013 0.000 2.573 73 N HA -0.145 4.297 4.740 -0.496 0.000 0.187 73 N C 0.252 175.666 175.510 -0.160 0.000 1.107 73 N CA 0.654 53.655 53.050 -0.082 0.000 0.918 73 N CB 0.062 38.473 38.487 -0.127 0.000 0.966 73 N HN 0.318 nan 8.380 nan 0.000 0.448 74 W N 1.068 122.374 121.300 0.009 0.000 3.353 74 W HA 0.232 4.899 4.660 0.013 0.000 0.304 74 W C 1.652 178.210 176.519 0.065 0.000 1.273 74 W CA 0.426 57.792 57.345 0.036 0.000 1.773 74 W CB -0.139 29.351 29.460 0.050 0.000 1.095 74 W HN 0.037 nan 8.180 nan 0.000 0.676 75 G N 2.255 111.160 108.800 0.174 0.000 2.591 75 G HA2 -0.503 3.159 3.960 -0.496 0.000 0.298 75 G HA3 -0.503 3.159 3.960 -0.496 0.000 0.298 75 G C 0.710 175.729 174.900 0.200 0.000 1.195 75 G CA 1.103 46.280 45.100 0.128 0.000 0.989 75 G HN 0.313 nan 8.290 nan 0.000 0.551 76 D N 0.404 120.906 120.400 0.170 0.000 2.363 76 D HA 0.169 4.511 4.640 -0.496 0.000 0.226 76 D C 2.096 178.505 176.300 0.182 0.000 1.020 76 D CA 1.111 55.209 54.000 0.163 0.000 0.892 76 D CB -0.119 40.751 40.800 0.115 0.000 0.900 76 D HN 0.480 nan 8.370 nan 0.000 0.531 77 M N -0.410 119.336 119.600 0.243 0.000 2.431 77 M HA 0.174 4.356 4.480 -0.496 0.000 0.237 77 M C -0.086 176.330 176.300 0.193 0.000 1.130 77 M CA -0.535 54.889 55.300 0.207 0.000 1.002 77 M CB 0.166 32.936 32.600 0.284 0.000 1.524 77 M HN -0.069 nan 8.290 nan 0.000 0.482 78 F N 1.782 121.796 119.950 0.108 0.000 2.571 78 F HA 0.314 4.507 4.527 -0.556 0.000 0.390 78 F C 1.243 177.037 175.800 -0.009 0.000 1.043 78 F CA 0.734 58.770 58.000 0.061 0.000 1.164 78 F CB -0.121 38.920 39.000 0.068 0.000 1.049 78 F HN 0.434 nan 8.300 nan 0.000 0.552 79 G N 4.229 112.717 108.800 -0.520 0.000 2.203 79 G HA2 -0.273 3.389 3.960 -0.496 0.000 0.263 79 G HA3 -0.273 3.389 3.960 -0.496 0.000 0.263 79 G C 0.908 175.605 174.900 -0.339 0.000 1.012 79 G CA 0.455 45.180 45.100 -0.624 0.000 0.749 79 G HN 1.493 nan 8.290 nan 0.000 0.512 80 A N 0.147 122.843 122.820 -0.208 0.000 2.206 80 A HA 0.360 4.382 4.320 -0.496 0.000 0.211 80 A C 2.513 180.027 177.584 -0.118 0.000 1.158 80 A CA 1.893 53.858 52.037 -0.121 0.000 0.761 80 A CB -0.508 18.463 19.000 -0.050 0.000 0.801 80 A HN 1.634 nan 8.150 nan 0.000 0.473 81 S N 0.637 116.245 115.700 -0.154 0.000 2.370 81 S HA -0.151 4.021 4.470 -0.496 0.000 0.226 81 S C 2.073 176.616 174.600 -0.095 0.000 1.033 81 S CA 1.367 59.487 58.200 -0.133 0.000 1.011 81 S CB -0.766 62.326 63.200 -0.179 0.000 0.852 81 S HN 0.870 nan 8.310 nan 0.000 0.457 82 A N 2.489 125.240 122.820 -0.116 0.000 1.930 82 A HA -0.097 3.926 4.320 -0.496 0.000 0.217 82 A C 1.898 179.454 177.584 -0.046 0.000 1.175 82 A CA 1.633 53.628 52.037 -0.070 0.000 0.627 82 A CB -0.907 18.038 19.000 -0.092 0.000 0.815 82 A HN 0.497 nan 8.150 nan 0.000 0.443 83 D N 0.107 120.471 120.400 -0.061 0.000 2.104 83 D HA -0.152 4.190 4.640 -0.496 0.000 0.194 83 D C 1.890 178.169 176.300 -0.034 0.000 0.994 83 D CA 1.601 55.577 54.000 -0.040 0.000 0.830 83 D CB -0.298 40.479 40.800 -0.038 0.000 0.959 83 D HN 0.510 nan 8.370 nan 0.000 0.452 84 K N 0.041 120.417 120.400 -0.041 0.000 2.057 84 K HA -0.016 4.007 4.320 -0.496 0.000 0.206 84 K C 2.324 178.897 176.600 -0.044 0.000 1.050 84 K CA 0.647 56.907 56.287 -0.046 0.000 0.935 84 K CB -0.069 32.403 32.500 -0.047 0.000 0.715 84 K HN 0.156 nan 8.250 nan 0.000 0.439 85 I N 0.464 121.036 120.570 0.003 0.000 2.252 85 I HA -0.275 3.597 4.170 -0.496 0.000 0.245 85 I C 2.636 178.804 176.117 0.085 0.000 1.102 85 I CA 0.927 62.280 61.300 0.088 0.000 1.385 85 I CB -0.307 37.773 38.000 0.133 0.000 1.064 85 I HN 0.156 nan 8.210 nan 0.000 0.414 86 S N 0.722 116.446 115.700 0.040 0.000 2.359 86 S HA -0.225 3.947 4.470 -0.496 0.000 0.224 86 S C 2.198 176.799 174.600 0.002 0.000 1.035 86 S CA 1.631 59.847 58.200 0.028 0.000 1.018 86 S CB -0.230 62.976 63.200 0.010 0.000 0.876 86 S HN 0.466 nan 8.310 nan 0.000 0.448 87 A N 1.161 123.964 122.820 -0.030 0.000 1.898 87 A HA -0.024 3.998 4.320 -0.496 0.000 0.216 87 A C 2.147 179.671 177.584 -0.099 0.000 1.181 87 A CA 1.770 53.776 52.037 -0.051 0.000 0.620 87 A CB -0.674 18.295 19.000 -0.053 0.000 0.819 87 A HN 0.660 nan 8.150 nan 0.000 0.442 88 K N -1.822 118.470 120.400 -0.181 0.000 2.025 88 K HA -0.133 3.889 4.320 -0.496 0.000 0.207 88 K C 1.201 177.564 176.600 -0.394 0.000 1.049 88 K CA 1.626 57.691 56.287 -0.369 0.000 0.933 88 K CB -0.240 31.896 32.500 -0.607 0.000 0.714 88 K HN 0.506 nan 8.250 nan 0.000 0.438 89 Y N 0.798 121.083 120.300 -0.025 0.000 2.458 89 Y HA 0.224 4.473 4.550 -0.501 0.000 0.256 89 Y C -0.492 175.387 175.900 -0.036 0.000 1.159 89 Y CA -0.119 57.962 58.100 -0.031 0.000 1.261 89 Y CB 0.449 38.887 38.460 -0.037 0.000 1.119 89 Y HN 0.128 nan 8.280 nan 0.000 0.524 90 E N 0.115 120.351 120.200 0.059 0.000 2.230 90 E HA -0.142 3.910 4.350 -0.496 0.000 0.206 90 E C -0.805 175.812 176.600 0.028 0.000 1.309 90 E CA 0.472 56.890 56.400 0.029 0.000 0.697 90 E CB -1.568 28.142 29.700 0.016 0.000 1.146 90 E HN 0.236 nan 8.360 nan 0.000 0.363 91 V N -3.109 116.825 119.914 0.033 0.000 3.001 91 V HA 0.816 4.638 4.120 -0.496 0.000 0.314 91 V C -2.332 173.763 176.094 0.001 0.000 1.099 91 V CA -2.396 59.907 62.300 0.004 0.000 0.989 91 V CB 2.046 33.862 31.823 -0.011 0.000 1.040 91 V HN -0.038 nan 8.190 nan 0.000 0.434 92 P HA 0.389 nan 4.420 nan 0.000 0.274 92 P C -0.363 176.938 177.300 0.002 0.000 1.231 92 P CA -0.192 62.903 63.100 -0.009 0.000 0.790 92 P CB 0.864 32.550 31.700 -0.024 0.000 0.951 93 I N 2.403 122.981 120.570 0.013 0.000 2.363 93 I HA -0.023 3.850 4.170 -0.496 0.000 0.292 93 I C 1.928 178.069 176.117 0.040 0.000 1.075 93 I CA -0.340 60.978 61.300 0.029 0.000 1.333 93 I CB 0.679 38.694 38.000 0.025 0.000 1.415 93 I HN 0.125 nan 8.210 nan 0.000 0.502 94 V N 4.707 124.649 119.914 0.045 0.000 2.270 94 V HA -0.142 3.681 4.120 -0.496 0.000 0.245 94 V C 0.952 177.117 176.094 0.117 0.000 1.043 94 V CA 1.765 64.071 62.300 0.010 0.000 1.014 94 V CB -0.502 31.297 31.823 -0.039 0.000 0.645 94 V HN 0.957 nan 8.190 nan 0.000 0.447 95 S N -1.770 114.070 115.700 0.235 0.000 2.615 95 S HA 0.547 4.719 4.470 -0.496 0.000 0.268 95 S C -1.397 173.339 174.600 0.227 0.000 1.146 95 S CA -1.106 57.309 58.200 0.359 0.000 0.818 95 S CB 2.138 65.689 63.200 0.584 0.000 1.111 95 S HN 0.259 nan 8.310 nan 0.000 0.465 96 K N 0.558 121.071 120.400 0.189 0.000 2.371 96 K HA 0.792 4.814 4.320 -0.496 0.000 0.251 96 K C -1.393 175.337 176.600 0.218 0.000 0.934 96 K CA -0.638 55.636 56.287 -0.022 0.000 0.798 96 K CB 1.714 34.037 32.500 -0.295 0.000 1.204 96 K HN 0.666 nan 8.250 nan 0.000 0.427 97 F N -1.465 118.519 119.950 0.056 0.000 2.643 97 F HA 0.493 4.754 4.527 -0.445 0.000 0.314 97 F C -0.758 175.183 175.800 0.235 0.000 1.096 97 F CA -1.216 56.874 58.000 0.150 0.000 0.953 97 F CB 1.171 40.159 39.000 -0.021 0.000 1.345 97 F HN 0.288 nan 8.300 nan 0.000 0.468 98 E N 2.824 123.259 120.200 0.393 0.000 2.249 98 E HA 0.561 4.613 4.350 -0.496 0.000 0.280 98 E C -0.175 176.588 176.600 0.272 0.000 1.016 98 E CA -0.567 55.992 56.400 0.265 0.000 0.830 98 E CB 1.474 31.263 29.700 0.149 0.000 1.081 98 E HN 0.786 nan 8.360 nan 0.000 0.395 99 L N 0.998 122.320 121.223 0.165 0.000 6.706 99 L HA -0.418 3.624 4.340 -0.496 0.000 0.053 99 L C 1.483 178.518 176.870 0.275 0.000 1.950 99 L CA 1.423 56.360 54.840 0.162 0.000 1.620 99 L CB -1.541 40.593 42.059 0.127 0.000 2.781 99 L HN 0.696 nan 8.230 nan 0.000 1.068 100 S N 0.881 116.726 115.700 0.241 0.000 2.631 100 S HA 0.448 4.620 4.470 -0.496 0.000 0.217 100 S C 0.742 175.521 174.600 0.298 0.000 0.958 100 S CA 0.735 59.098 58.200 0.272 0.000 0.920 100 S CB 0.133 63.426 63.200 0.156 0.000 0.776 100 S HN 2.017 nan 8.310 nan 0.000 0.517 101 G N 1.218 110.208 108.800 0.316 0.000 2.787 101 G HA2 -0.035 3.628 3.960 -0.496 0.000 0.685 101 G HA3 -0.035 3.628 3.960 -0.496 0.000 0.685 101 G C -0.235 174.759 174.900 0.156 0.000 1.437 101 G CA -0.472 44.761 45.100 0.222 0.000 0.872 101 G HN 1.160 nan 8.290 nan 0.000 0.566 102 T N -1.191 113.442 114.554 0.133 0.000 2.897 102 T HA 0.538 4.591 4.350 -0.496 0.000 0.278 102 T C 1.478 176.212 174.700 0.056 0.000 0.981 102 T CA 0.135 62.285 62.100 0.083 0.000 0.973 102 T CB 1.369 70.283 68.868 0.078 0.000 1.092 102 T HN 0.498 nan 8.240 nan 0.000 0.543 103 N N 0.779 119.496 118.700 0.028 0.000 2.166 103 N HA -0.118 4.324 4.740 -0.496 0.000 0.186 103 N C 1.683 177.215 175.510 0.036 0.000 1.019 103 N CA 1.207 54.261 53.050 0.006 0.000 0.856 103 N CB -0.821 37.667 38.487 0.001 0.000 0.993 103 N HN 0.757 nan 8.380 nan 0.000 0.426 104 N N 0.933 119.669 118.700 0.059 0.000 2.331 104 N HA -0.086 4.356 4.740 -0.496 0.000 0.180 104 N C 0.855 176.456 175.510 0.151 0.000 1.019 104 N CA 0.887 53.989 53.050 0.087 0.000 0.881 104 N CB 0.041 38.567 38.487 0.065 0.000 0.972 104 N HN 0.066 nan 8.380 nan 0.000 0.435 105 D N -0.393 120.108 120.400 0.168 0.000 2.117 105 D HA -0.110 4.232 4.640 -0.496 0.000 0.197 105 D C 1.942 178.438 176.300 0.327 0.000 0.987 105 D CA 0.793 54.955 54.000 0.269 0.000 0.829 105 D CB -0.273 40.663 40.800 0.227 0.000 0.961 105 D HN 0.113 nan 8.370 nan 0.000 0.460 106 V N 0.976 120.968 119.914 0.130 0.000 2.261 106 V HA -0.221 3.601 4.120 -0.496 0.000 0.246 106 V C 2.452 178.590 176.094 0.075 0.000 1.047 106 V CA 1.708 63.943 62.300 -0.108 0.000 1.015 106 V CB -0.380 31.262 31.823 -0.302 0.000 0.642 106 V HN 0.072 nan 8.190 nan 0.000 0.446 107 E N -0.672 119.586 120.200 0.096 0.000 2.152 107 E HA -0.205 3.848 4.350 -0.496 0.000 0.192 107 E C 1.969 178.678 176.600 0.181 0.000 0.983 107 E CA 1.154 57.618 56.400 0.108 0.000 0.818 107 E CB -0.465 29.284 29.700 0.081 0.000 0.758 107 E HN 0.662 nan 8.360 nan 0.000 0.467 108 Y N -0.198 120.174 120.300 0.121 0.000 2.145 108 Y HA -0.213 4.037 4.550 -0.500 0.000 0.286 108 Y C 1.972 177.969 175.900 0.162 0.000 1.145 108 Y CA 1.975 60.152 58.100 0.128 0.000 1.148 108 Y CB -0.727 37.819 38.460 0.144 0.000 0.981 108 Y HN 0.185 nan 8.280 nan 0.000 0.507 109 F N 1.176 121.192 119.950 0.110 0.000 2.065 109 F HA -0.264 3.965 4.527 -0.497 0.000 0.298 109 F C 2.211 177.987 175.800 -0.039 0.000 1.112 109 F CA 2.409 60.440 58.000 0.051 0.000 1.212 109 F CB -0.414 38.744 39.000 0.263 0.000 0.975 109 F HN -0.054 nan 8.300 nan 0.000 0.476 110 K N -0.128 120.358 120.400 0.143 0.000 2.097 110 K HA -0.172 3.850 4.320 -0.496 0.000 0.206 110 K C 2.007 178.536 176.600 -0.117 0.000 1.049 110 K CA 1.544 57.839 56.287 0.013 0.000 0.933 110 K CB -0.295 32.251 32.500 0.076 0.000 0.717 110 K HN 0.333 nan 8.250 nan 0.000 0.442 111 E N 0.674 120.807 120.200 -0.112 0.000 2.077 111 E HA -0.147 3.905 4.350 -0.496 0.000 0.193 111 E C 2.089 178.557 176.600 -0.220 0.000 0.989 111 E CA 0.953 57.275 56.400 -0.130 0.000 0.800 111 E CB -0.004 29.646 29.700 -0.082 0.000 0.746 111 E HN 0.238 nan 8.360 nan 0.000 0.452 112 R N 0.520 120.799 120.500 -0.369 0.000 2.081 112 R HA -0.060 3.983 4.340 -0.496 0.000 0.235 112 R C 2.472 178.577 176.300 -0.325 0.000 1.131 112 R CA 0.704 56.575 56.100 -0.381 0.000 0.960 112 R CB -0.773 29.208 30.300 -0.532 0.000 0.856 112 R HN 0.089 nan 8.270 nan 0.000 0.436 113 V N 1.131 120.794 119.914 -0.418 0.000 2.427 113 V HA -0.208 3.614 4.120 -0.496 0.000 0.248 113 V C 2.430 178.408 176.094 -0.193 0.000 1.051 113 V CA 1.527 63.619 62.300 -0.348 0.000 1.048 113 V CB -0.482 31.058 31.823 -0.473 0.000 0.666 113 V HN 0.281 nan 8.190 nan 0.000 0.456 114 R N -0.075 120.330 120.500 -0.157 0.000 2.091 114 R HA -0.222 3.821 4.340 -0.496 0.000 0.238 114 R C 2.408 178.655 176.300 -0.088 0.000 1.136 114 R CA 1.899 57.941 56.100 -0.096 0.000 0.959 114 R CB -0.314 29.942 30.300 -0.073 0.000 0.856 114 R HN 0.663 nan 8.270 nan 0.000 0.437 115 E N 0.976 121.113 120.200 -0.105 0.000 2.051 115 E HA -0.195 3.857 4.350 -0.496 0.000 0.192 115 E C 1.894 178.446 176.600 -0.080 0.000 0.991 115 E CA 1.220 57.569 56.400 -0.084 0.000 0.799 115 E CB -0.023 29.623 29.700 -0.091 0.000 0.748 115 E HN 0.306 nan 8.360 nan 0.000 0.449 116 I N 1.074 121.583 120.570 -0.102 0.000 2.394 116 I HA -0.192 3.680 4.170 -0.496 0.000 0.251 116 I C 2.475 178.550 176.117 -0.070 0.000 1.136 116 I CA 0.845 62.092 61.300 -0.088 0.000 1.425 116 I CB -0.255 37.679 38.000 -0.111 0.000 1.079 116 I HN 0.157 nan 8.210 nan 0.000 0.425 117 A N 0.472 123.251 122.820 -0.068 0.000 2.178 117 A HA -0.089 3.933 4.320 -0.496 0.000 0.218 117 A C 1.526 179.089 177.584 -0.035 0.000 1.157 117 A CA 1.444 53.454 52.037 -0.046 0.000 0.689 117 A CB -1.094 17.882 19.000 -0.039 0.000 0.787 117 A HN 0.529 nan 8.150 nan 0.000 0.465 118 T N 0.000 114.531 114.554 -0.038 0.000 3.816 118 T HA 0.000 4.052 4.350 -0.496 0.000 0.228 118 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 118 T CB 0.000 68.851 68.868 -0.029 0.000 0.612 118 T HN 0.000 nan 8.240 nan 0.000 0.658