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 1bvl_1_C DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVRPSQTLSL TcTVSGFSLT GYGVNWVRQP PGRGLEWIGM DATA SEQUENCE IWGDGNTDYN SALKSRVTML KDTSKNQFSL RLSSVTAADT AVYYcARERD DATA SEQUENCE YRLDYWGQGS LVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.976 176.000 -0.039 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 1 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 2 V N 3.153 122.999 119.914 -0.115 0.000 2.732 2 V HA 0.468 4.588 4.120 0.000 0.000 0.297 2 V C -0.152 175.808 176.094 -0.223 0.000 1.060 2 V CA 0.807 63.025 62.300 -0.136 0.000 1.038 2 V CB 1.217 32.836 31.823 -0.340 0.000 1.003 2 V HN 0.476 nan 8.190 nan 0.000 0.481 3 Q N 3.714 123.500 119.800 -0.023 0.000 2.791 3 Q HA 0.637 4.977 4.340 0.000 0.000 0.280 3 Q C -2.375 173.698 176.000 0.121 0.000 0.928 3 Q CA -1.029 54.772 55.803 -0.004 0.000 0.819 3 Q CB 1.589 30.316 28.738 -0.018 0.000 1.552 3 Q HN 0.389 nan 8.270 nan 0.000 0.410 4 L N 0.622 121.910 121.223 0.108 0.000 2.409 4 L HA 0.648 4.988 4.340 0.000 0.000 0.262 4 L C -0.914 176.016 176.870 0.101 0.000 0.992 4 L CA -0.431 54.482 54.840 0.122 0.000 0.817 4 L CB 2.329 44.446 42.059 0.098 0.000 1.350 4 L HN 0.741 nan 8.230 nan 0.000 0.411 5 Q N 2.224 122.086 119.800 0.103 0.000 2.269 5 Q HA 0.341 4.682 4.340 0.000 0.000 0.263 5 Q C -1.480 174.594 176.000 0.123 0.000 0.983 5 Q CA -0.656 55.209 55.803 0.105 0.000 0.777 5 Q CB 1.955 30.744 28.738 0.085 0.000 1.273 5 Q HN 0.677 nan 8.270 nan 0.000 0.440 6 E N 1.851 122.135 120.200 0.139 0.000 2.313 6 E HA 0.508 4.858 4.350 0.000 0.000 0.272 6 E C -0.842 175.851 176.600 0.155 0.000 1.038 6 E CA -0.462 56.052 56.400 0.191 0.000 0.863 6 E CB 1.939 31.785 29.700 0.242 0.000 1.060 6 E HN 0.319 nan 8.360 nan 0.000 0.402 7 S N -0.351 115.445 115.700 0.161 0.000 2.556 7 S HA 0.838 5.308 4.470 0.000 0.000 0.271 7 S C -0.622 174.015 174.600 0.060 0.000 1.135 7 S CA 0.008 58.265 58.200 0.094 0.000 0.858 7 S CB 1.992 65.236 63.200 0.075 0.000 1.114 7 S HN 0.925 nan 8.310 nan 0.000 0.468 8 G N 1.989 110.800 108.800 0.019 0.000 2.341 8 G HA2 0.374 4.334 3.960 0.000 0.000 0.293 8 G HA3 0.374 4.334 3.960 0.000 0.000 0.293 8 G C -3.267 171.611 174.900 -0.038 0.000 1.298 8 G CA -0.734 44.352 45.100 -0.023 0.000 0.868 8 G HN 0.607 nan 8.290 nan 0.000 0.540 9 P HA 0.289 nan 4.420 nan 0.000 0.269 9 P C 0.765 178.030 177.300 -0.058 0.000 1.211 9 P CA 0.806 63.871 63.100 -0.058 0.000 0.781 9 P CB 1.052 32.706 31.700 -0.076 0.000 0.877 10 G N 0.316 109.092 108.800 -0.041 0.000 2.850 10 G HA2 0.346 4.306 3.960 0.000 0.000 0.211 10 G HA3 0.346 4.306 3.960 0.000 0.000 0.211 10 G C -0.040 174.840 174.900 -0.032 0.000 1.124 10 G CA -0.007 45.074 45.100 -0.031 0.000 0.769 10 G HN 0.351 nan 8.290 nan 0.000 0.535 11 L N 0.612 121.813 121.223 -0.037 0.000 2.436 11 L HA 0.679 5.019 4.340 0.000 0.000 0.268 11 L C -0.868 175.976 176.870 -0.044 0.000 0.974 11 L CA -0.749 54.071 54.840 -0.033 0.000 0.826 11 L CB 2.695 44.741 42.059 -0.022 0.000 1.291 11 L HN -0.190 nan 8.230 nan 0.000 0.406 12 V N 1.880 121.766 119.914 -0.046 0.000 2.876 12 V HA 0.581 4.701 4.120 0.000 0.000 0.312 12 V C -0.364 175.707 176.094 -0.038 0.000 1.085 12 V CA -0.849 61.419 62.300 -0.052 0.000 0.945 12 V CB 2.589 34.367 31.823 -0.075 0.000 1.017 12 V HN 0.620 nan 8.190 nan 0.000 0.428 13 R N 2.857 123.335 120.500 -0.036 0.000 2.368 13 R HA 0.440 4.780 4.340 0.000 0.000 0.302 13 R C -2.648 173.636 176.300 -0.028 0.000 1.002 13 R CA -1.826 54.257 56.100 -0.028 0.000 0.929 13 R CB 1.496 31.781 30.300 -0.024 0.000 1.073 13 R HN 0.413 nan 8.270 nan 0.000 0.464 14 P HA -0.200 nan 4.420 nan 0.000 0.261 14 P C 0.224 177.512 177.300 -0.021 0.000 1.165 14 P CA 1.248 64.337 63.100 -0.019 0.000 0.759 14 P CB 0.590 32.282 31.700 -0.012 0.000 0.772 15 S N 0.279 115.965 115.700 -0.023 0.000 2.000 15 S HA -0.223 4.247 4.470 0.000 0.000 0.243 15 S C 0.419 175.000 174.600 -0.033 0.000 1.092 15 S CA 0.708 58.893 58.200 -0.025 0.000 1.426 15 S CB -1.975 61.213 63.200 -0.020 0.000 1.779 15 S HN 0.539 nan 8.310 nan 0.000 0.565 16 Q N 1.209 120.987 119.800 -0.037 0.000 2.414 16 Q HA 0.508 4.848 4.340 0.000 0.000 0.206 16 Q C 0.232 176.197 176.000 -0.058 0.000 1.058 16 Q CA 0.499 56.276 55.803 -0.045 0.000 1.025 16 Q CB 0.543 29.255 28.738 -0.044 0.000 1.196 16 Q HN 0.445 nan 8.270 nan 0.000 0.586 17 T N 0.755 115.269 114.554 -0.066 0.000 2.853 17 T HA 0.337 4.687 4.350 0.000 0.000 0.317 17 T C -0.491 174.145 174.700 -0.106 0.000 1.059 17 T CA -0.616 61.433 62.100 -0.085 0.000 0.954 17 T CB -0.228 68.592 68.868 -0.081 0.000 0.994 17 T HN 0.456 nan 8.240 nan 0.000 0.479 18 L N 4.734 125.879 121.223 -0.131 0.000 2.525 18 L HA 0.450 4.790 4.340 0.000 0.000 0.278 18 L C -0.015 176.739 176.870 -0.194 0.000 1.218 18 L CA 0.353 55.086 54.840 -0.178 0.000 0.878 18 L CB 0.709 42.629 42.059 -0.231 0.000 1.127 18 L HN 0.670 nan 8.230 nan 0.000 0.492 19 S N 6.077 121.663 115.700 -0.190 0.000 2.737 19 S HA 0.509 4.979 4.470 0.000 0.000 0.269 19 S C -0.757 173.736 174.600 -0.178 0.000 1.150 19 S CA -0.866 57.226 58.200 -0.181 0.000 1.077 19 S CB 0.570 63.696 63.200 -0.123 0.000 1.075 19 S HN 0.644 nan 8.310 nan 0.000 0.476 20 L N 1.771 122.854 121.223 -0.233 0.000 2.256 20 L HA 0.920 5.260 4.340 0.000 0.000 0.261 20 L C -0.542 176.290 176.870 -0.063 0.000 1.022 20 L CA -0.720 54.029 54.840 -0.150 0.000 0.828 20 L CB 1.845 43.810 42.059 -0.157 0.000 1.374 20 L HN 0.421 nan 8.230 nan 0.000 0.436 21 T N -0.308 114.313 114.554 0.111 0.000 2.906 21 T HA 0.453 4.804 4.350 0.000 0.000 0.295 21 T C -1.514 173.433 174.700 0.411 0.000 1.075 21 T CA -0.338 61.903 62.100 0.235 0.000 1.005 21 T CB 1.711 70.651 68.868 0.120 0.000 1.136 21 T HN 0.760 nan 8.240 nan 0.000 0.498 22 c N 2.974 121.836 118.600 0.436 0.000 2.547 22 c HA 0.584 5.154 4.570 0.000 0.000 0.327 22 c C 0.125 174.373 174.090 0.265 0.000 1.076 22 c CA -0.366 56.178 56.329 0.359 0.000 1.390 22 c CB -0.758 41.953 42.510 0.337 0.000 1.918 22 c HN 0.928 nan 8.230 nan 0.000 0.438 23 T N 5.071 119.723 114.554 0.164 0.000 2.761 23 T HA 0.444 4.794 4.350 0.000 0.000 0.296 23 T C 0.275 175.034 174.700 0.098 0.000 0.934 23 T CA 0.089 62.249 62.100 0.100 0.000 1.091 23 T CB 0.704 69.609 68.868 0.063 0.000 0.896 23 T HN 0.948 nan 8.240 nan 0.000 0.515 24 V N 1.321 121.273 119.914 0.063 0.000 3.158 24 V HA 1.039 5.159 4.120 0.000 0.000 0.315 24 V C -0.603 175.442 176.094 -0.082 0.000 1.148 24 V CA -0.742 61.584 62.300 0.043 0.000 1.042 24 V CB 2.204 34.091 31.823 0.107 0.000 1.101 24 V HN 1.052 nan 8.190 nan 0.000 0.448 25 S N -0.409 115.227 115.700 -0.106 0.000 2.614 25 S HA 0.707 5.177 4.470 0.000 0.000 0.280 25 S C 0.205 174.779 174.600 -0.042 0.000 1.111 25 S CA 0.233 58.360 58.200 -0.121 0.000 0.847 25 S CB 0.697 63.864 63.200 -0.054 0.000 1.079 25 S HN 2.852 nan 8.310 nan 0.000 0.452 26 G N 0.562 109.341 108.800 -0.034 0.000 2.238 26 G HA2 0.026 3.986 3.960 0.000 0.000 0.217 26 G HA3 0.026 3.986 3.960 0.000 0.000 0.217 26 G C -0.182 174.841 174.900 0.206 0.000 0.996 26 G CA 0.467 45.615 45.100 0.079 0.000 0.632 26 G HN 2.099 nan 8.290 nan 0.000 0.503 27 F N -0.503 119.488 119.950 0.068 0.000 2.715 27 F HA 0.864 5.391 4.527 0.000 0.000 0.318 27 F C -0.316 175.516 175.800 0.053 0.000 1.141 27 F CA -0.989 57.068 58.000 0.094 0.000 0.950 27 F CB 1.235 40.379 39.000 0.240 0.000 1.374 27 F HN 0.196 nan 8.300 nan 0.000 0.477 28 S N 1.680 117.451 115.700 0.119 0.000 2.457 28 S HA 0.402 4.872 4.470 0.000 0.000 0.289 28 S C 0.920 175.598 174.600 0.130 0.000 1.163 28 S CA -0.819 57.368 58.200 -0.021 0.000 1.078 28 S CB 0.439 63.616 63.200 -0.040 0.000 0.987 28 S HN 0.686 nan 8.310 nan 0.000 0.482 29 L N 4.253 125.477 121.223 0.003 0.000 2.265 29 L HA -0.053 4.287 4.340 0.000 0.000 0.215 29 L C 2.308 179.329 176.870 0.252 0.000 1.117 29 L CA 1.686 56.648 54.840 0.205 0.000 0.782 29 L CB -1.778 40.250 42.059 -0.051 0.000 0.914 29 L HN 0.809 nan 8.230 nan 0.000 0.441 30 T N -5.366 109.265 114.554 0.129 0.000 3.040 30 T HA 0.139 4.489 4.350 0.000 0.000 0.250 30 T C 1.680 176.437 174.700 0.095 0.000 1.058 30 T CA 0.532 62.703 62.100 0.118 0.000 0.988 30 T CB 0.498 69.401 68.868 0.059 0.000 0.993 30 T HN 0.255 nan 8.240 nan 0.000 0.519 31 G N -0.146 108.676 108.800 0.036 0.000 2.545 31 G HA2 0.312 4.272 3.960 0.000 0.000 0.212 31 G HA3 0.312 4.272 3.960 0.000 0.000 0.212 31 G C -0.284 174.562 174.900 -0.089 0.000 1.144 31 G CA 0.039 45.054 45.100 -0.142 0.000 0.813 31 G HN 0.466 nan 8.290 nan 0.000 0.531 32 Y N -0.396 120.052 120.300 0.247 0.000 2.477 32 Y HA 0.662 5.212 4.550 0.000 0.000 0.347 32 Y C 0.645 176.661 175.900 0.193 0.000 0.981 32 Y CA -1.589 56.589 58.100 0.130 0.000 1.033 32 Y CB 1.463 39.888 38.460 -0.058 0.000 1.245 32 Y HN 0.141 nan 8.280 nan 0.000 0.455 33 G N 0.629 109.535 108.800 0.176 0.000 2.568 33 G HA2 0.598 4.558 3.960 0.000 0.000 0.293 33 G HA3 0.598 4.558 3.960 0.000 0.000 0.293 33 G C -1.281 173.439 174.900 -0.300 0.000 1.347 33 G CA -0.659 44.460 45.100 0.032 0.000 1.039 33 G HN 0.487 nan 8.290 nan 0.000 0.523 34 V N -0.211 119.365 119.914 -0.564 0.000 3.040 34 V HA 0.521 4.641 4.120 0.000 0.000 0.312 34 V C -0.882 174.861 176.094 -0.587 0.000 1.115 34 V CA -1.056 60.779 62.300 -0.775 0.000 0.998 34 V CB 2.289 33.255 31.823 -1.427 0.000 1.042 34 V HN 0.759 nan 8.190 nan 0.000 0.433 35 N N 2.532 120.860 118.700 -0.621 0.000 2.269 35 N HA 0.441 5.181 4.740 0.000 0.000 0.304 35 N C -1.879 173.261 175.510 -0.617 0.000 1.072 35 N CA -0.397 52.369 53.050 -0.473 0.000 0.802 35 N CB 2.256 40.540 38.487 -0.338 0.000 1.348 35 N HN 0.552 nan 8.380 nan 0.000 0.484 36 W N 1.773 122.849 121.300 -0.374 0.000 2.520 36 W HA 0.512 5.172 4.660 0.000 0.000 0.323 36 W C 0.112 176.475 176.519 -0.260 0.000 1.062 36 W CA -0.544 56.660 57.345 -0.236 0.000 1.215 36 W CB 1.314 30.679 29.460 -0.158 0.000 1.340 36 W HN 0.101 nan 8.180 nan 0.000 0.516 37 V N 2.422 122.388 119.914 0.086 0.000 3.078 37 V HA 0.848 4.968 4.120 0.000 0.000 0.311 37 V C -0.786 175.366 176.094 0.097 0.000 1.138 37 V CA -1.433 60.932 62.300 0.109 0.000 1.007 37 V CB 2.099 34.062 31.823 0.235 0.000 1.045 37 V HN 0.720 nan 8.190 nan 0.000 0.432 38 R N 2.318 122.796 120.500 -0.036 0.000 2.867 38 R HA 0.796 5.136 4.340 0.000 0.000 0.268 38 R C -1.156 175.106 176.300 -0.063 0.000 1.014 38 R CA -0.849 55.076 56.100 -0.291 0.000 0.946 38 R CB 2.038 31.838 30.300 -0.833 0.000 1.208 38 R HN 0.865 nan 8.270 nan 0.000 0.477 39 Q N 1.615 121.370 119.800 -0.075 0.000 2.483 39 Q HA 0.353 4.694 4.340 0.000 0.000 0.245 39 Q C -2.688 173.317 176.000 0.008 0.000 0.902 39 Q CA -1.955 53.868 55.803 0.033 0.000 0.767 39 Q CB 2.431 31.262 28.738 0.154 0.000 1.341 39 Q HN 0.433 nan 8.270 nan 0.000 0.453 40 P HA -0.008 nan 4.420 nan 0.000 0.264 40 P C -2.514 174.805 177.300 0.032 0.000 1.183 40 P CA -0.430 62.684 63.100 0.023 0.000 0.763 40 P CB 0.101 31.817 31.700 0.027 0.000 0.807 41 P HA -0.112 nan 4.420 nan 0.000 0.255 41 P C 0.857 178.175 177.300 0.030 0.000 1.173 41 P CA 1.375 64.495 63.100 0.034 0.000 0.780 41 P CB -0.278 31.441 31.700 0.032 0.000 0.758 42 G N 3.975 112.794 108.800 0.032 0.000 2.153 42 G HA2 -0.306 3.654 3.960 0.000 0.000 0.252 42 G HA3 -0.306 3.654 3.960 0.000 0.000 0.252 42 G C 0.851 175.766 174.900 0.025 0.000 0.994 42 G CA -0.072 45.044 45.100 0.026 0.000 0.698 42 G HN 0.589 nan 8.290 nan 0.000 0.521 43 R N -0.173 120.344 120.500 0.030 0.000 2.476 43 R HA 0.471 4.811 4.340 0.000 0.000 0.276 43 R C 1.125 177.444 176.300 0.032 0.000 0.941 43 R CA 0.438 56.554 56.100 0.028 0.000 1.088 43 R CB 0.875 31.191 30.300 0.028 0.000 1.216 43 R HN 1.484 nan 8.270 nan 0.000 0.533 44 G N 1.234 110.057 108.800 0.037 0.000 2.629 44 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 44 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 44 G C -1.312 173.626 174.900 0.063 0.000 1.232 44 G CA -1.130 43.994 45.100 0.041 0.000 0.803 44 G HN -0.063 nan 8.290 nan 0.000 0.638 45 L N 1.231 122.499 121.223 0.075 0.000 2.349 45 L HA 0.631 4.972 4.340 0.000 0.000 0.275 45 L C 0.778 177.725 176.870 0.128 0.000 1.115 45 L CA -0.119 54.794 54.840 0.122 0.000 0.820 45 L CB 1.401 43.547 42.059 0.145 0.000 1.135 45 L HN 0.729 nan 8.230 nan 0.000 0.445 46 E N 2.247 122.529 120.200 0.138 0.000 2.224 46 E HA 0.116 4.466 4.350 0.000 0.000 0.265 46 E C -1.657 175.066 176.600 0.205 0.000 0.878 46 E CA -0.757 55.730 56.400 0.145 0.000 0.759 46 E CB 1.371 31.119 29.700 0.080 0.000 1.164 46 E HN 0.544 nan 8.360 nan 0.000 0.414 47 W N 6.339 127.674 121.300 0.058 0.000 2.358 47 W HA 0.222 4.882 4.660 0.000 0.000 0.307 47 W C 0.062 176.629 176.519 0.080 0.000 1.203 47 W CA -0.317 57.064 57.345 0.059 0.000 1.279 47 W CB 0.412 29.895 29.460 0.038 0.000 1.264 47 W HN 0.640 nan 8.180 nan 0.000 0.474 48 I N 4.773 125.159 120.570 -0.306 0.000 2.277 48 I HA 0.238 4.408 4.170 0.000 0.000 0.243 48 I C 1.642 177.396 176.117 -0.605 0.000 1.094 48 I CA 1.771 62.911 61.300 -0.267 0.000 1.393 48 I CB -1.006 36.924 38.000 -0.117 0.000 1.078 48 I HN 0.605 nan 8.210 nan 0.000 0.417 49 G N -0.446 107.517 108.800 -1.395 0.000 2.343 49 G HA2 0.445 4.405 3.960 0.000 0.000 0.289 49 G HA3 0.445 4.405 3.960 0.000 0.000 0.289 49 G C -1.134 173.159 174.900 -1.011 0.000 1.295 49 G CA -0.248 43.820 45.100 -1.720 0.000 0.869 49 G HN 0.119 nan 8.290 nan 0.000 0.522 50 M N -0.964 118.392 119.600 -0.407 0.000 2.719 50 M HA 0.892 5.372 4.480 0.000 0.000 0.291 50 M C -1.256 174.954 176.300 -0.150 0.000 1.264 50 M CA -1.168 54.005 55.300 -0.211 0.000 0.811 50 M CB 2.785 35.286 32.600 -0.166 0.000 1.756 50 M HN 0.748 nan 8.290 nan 0.000 0.464 51 I N 1.796 122.281 120.570 -0.143 0.000 2.468 51 I HA 0.421 4.591 4.170 0.000 0.000 0.284 51 I C -1.425 174.681 176.117 -0.019 0.000 1.038 51 I CA -0.363 60.954 61.300 0.028 0.000 1.083 51 I CB 1.172 39.307 38.000 0.226 0.000 1.223 51 I HN 0.911 nan 8.210 nan 0.000 0.443 52 W N 5.019 126.354 121.300 0.057 0.000 2.005 52 W HA 0.211 4.871 4.660 0.000 0.000 0.358 52 W C 1.831 178.416 176.519 0.109 0.000 1.343 52 W CA 0.851 58.228 57.345 0.054 0.000 1.355 52 W CB 0.248 29.729 29.460 0.036 0.000 1.263 52 W HN 0.647 nan 8.180 nan 0.000 0.643 53 G N 0.121 109.178 108.800 0.428 0.000 2.422 53 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 53 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 53 G C 0.449 175.511 174.900 0.269 0.000 1.146 53 G CA 1.179 46.468 45.100 0.316 0.000 0.769 53 G HN 0.620 nan 8.290 nan 0.000 0.547 54 D N -0.982 119.577 120.400 0.265 0.000 2.870 54 D HA 0.375 5.015 4.640 0.000 0.000 0.241 54 D C 1.583 177.991 176.300 0.180 0.000 1.234 54 D CA 0.286 54.390 54.000 0.173 0.000 0.844 54 D CB -0.209 40.652 40.800 0.101 0.000 1.051 54 D HN 0.259 nan 8.370 nan 0.000 0.469 55 G N 0.532 109.467 108.800 0.223 0.000 2.413 55 G HA2 -0.413 3.547 3.960 0.000 0.000 0.259 55 G HA3 -0.413 3.547 3.960 0.000 0.000 0.259 55 G C 0.468 175.498 174.900 0.217 0.000 1.003 55 G CA 0.130 45.354 45.100 0.207 0.000 0.629 55 G HN 0.505 nan 8.290 nan 0.000 0.548 56 N N 2.080 120.918 118.700 0.230 0.000 2.412 56 N HA 0.315 5.055 4.740 0.000 0.000 0.254 56 N C 0.803 176.507 175.510 0.322 0.000 1.232 56 N CA 1.410 54.592 53.050 0.220 0.000 0.880 56 N CB 0.739 39.299 38.487 0.121 0.000 1.076 56 N HN 0.710 nan 8.380 nan 0.000 0.458 57 T N -1.010 113.632 114.554 0.147 0.000 2.950 57 T HA 0.491 4.842 4.350 0.000 0.000 0.288 57 T C -0.695 173.880 174.700 -0.209 0.000 1.035 57 T CA -0.927 61.140 62.100 -0.054 0.000 1.028 57 T CB 2.137 70.862 68.868 -0.238 0.000 1.109 57 T HN 0.212 nan 8.240 nan 0.000 0.514 58 D N 1.195 121.358 120.400 -0.394 0.000 2.478 58 D HA 0.277 4.917 4.640 0.000 0.000 0.240 58 D C -1.405 174.744 176.300 -0.251 0.000 1.364 58 D CA -0.229 53.645 54.000 -0.210 0.000 0.987 58 D CB 1.258 42.201 40.800 0.238 0.000 1.328 58 D HN 0.558 nan 8.370 nan 0.000 0.584 59 Y N 0.523 120.890 120.300 0.111 0.000 2.457 59 Y HA 0.285 4.835 4.550 0.000 0.000 0.333 59 Y C 1.119 177.108 175.900 0.148 0.000 1.119 59 Y CA -1.408 56.694 58.100 0.003 0.000 1.143 59 Y CB 0.652 39.099 38.460 -0.023 0.000 1.230 59 Y HN 0.194 nan 8.280 nan 0.000 0.469 60 N N -0.462 118.425 118.700 0.310 0.000 2.441 60 N HA -0.043 4.697 4.740 0.000 0.000 0.251 60 N C 0.528 176.176 175.510 0.230 0.000 1.242 60 N CA 0.422 53.678 53.050 0.344 0.000 0.898 60 N CB 0.769 39.466 38.487 0.351 0.000 1.100 60 N HN 0.654 nan 8.380 nan 0.000 0.443 61 S N 0.748 116.566 115.700 0.196 0.000 2.423 61 S HA -0.228 4.242 4.470 0.000 0.000 0.238 61 S C 1.591 176.256 174.600 0.108 0.000 1.028 61 S CA 1.350 59.634 58.200 0.140 0.000 1.000 61 S CB -0.576 62.692 63.200 0.113 0.000 0.797 61 S HN 0.813 nan 8.310 nan 0.000 0.487 62 A N 1.921 124.805 122.820 0.106 0.000 1.824 62 A HA 0.114 4.434 4.320 0.000 0.000 0.215 62 A C 2.073 179.690 177.584 0.055 0.000 1.244 62 A CA 1.010 53.091 52.037 0.073 0.000 0.604 62 A CB -1.024 18.019 19.000 0.071 0.000 0.900 62 A HN 0.373 nan 8.150 nan 0.000 0.455 63 L N -0.634 120.618 121.223 0.049 0.000 1.963 63 L HA -0.332 4.008 4.340 0.000 0.000 0.220 63 L C 2.406 179.263 176.870 -0.021 0.000 1.076 63 L CA 2.318 57.159 54.840 0.001 0.000 0.772 63 L CB -0.859 41.191 42.059 -0.014 0.000 0.892 63 L HN 0.663 nan 8.230 nan 0.000 0.435 64 K N 0.232 120.653 120.400 0.035 0.000 2.582 64 K HA -0.420 3.900 4.320 0.000 0.000 0.194 64 K C 1.787 178.362 176.600 -0.041 0.000 0.771 64 K CA 3.176 59.508 56.287 0.074 0.000 1.030 64 K CB -0.856 31.741 32.500 0.163 0.000 1.289 64 K HN 0.480 nan 8.250 nan 0.000 0.598 65 S N 0.207 115.903 115.700 -0.007 0.000 2.528 65 S HA -0.154 4.316 4.470 0.000 0.000 0.244 65 S C 1.369 175.926 174.600 -0.073 0.000 0.982 65 S CA 1.481 59.666 58.200 -0.024 0.000 0.953 65 S CB -0.407 62.793 63.200 0.000 0.000 0.754 65 S HN 0.644 nan 8.310 nan 0.000 0.529 66 R N -0.521 119.906 120.500 -0.122 0.000 2.551 66 R HA 0.440 4.781 4.340 0.000 0.000 0.316 66 R C -0.019 176.153 176.300 -0.213 0.000 0.934 66 R CA -0.199 55.819 56.100 -0.137 0.000 1.117 66 R CB 0.034 30.281 30.300 -0.088 0.000 1.626 66 R HN 0.250 nan 8.270 nan 0.000 0.513 67 V N 1.595 121.310 119.914 -0.331 0.000 2.644 67 V HA 0.563 4.683 4.120 0.000 0.000 0.295 67 V C -1.048 174.657 176.094 -0.649 0.000 1.053 67 V CA 0.218 62.254 62.300 -0.440 0.000 0.987 67 V CB 1.810 33.352 31.823 -0.467 0.000 1.006 67 V HN 0.321 nan 8.190 nan 0.000 0.472 68 T N 7.642 121.922 114.554 -0.456 0.000 3.050 68 T HA 0.479 4.829 4.350 0.000 0.000 0.310 68 T C -0.546 174.086 174.700 -0.114 0.000 0.978 68 T CA -0.221 61.699 62.100 -0.300 0.000 1.013 68 T CB 1.061 69.830 68.868 -0.166 0.000 1.000 68 T HN 0.678 nan 8.240 nan 0.000 0.447 69 M N 3.568 123.249 119.600 0.134 0.000 2.318 69 M HA 0.655 5.135 4.480 0.000 0.000 0.347 69 M C -0.789 175.632 176.300 0.202 0.000 1.175 69 M CA -0.272 55.144 55.300 0.193 0.000 1.075 69 M CB 0.969 33.782 32.600 0.354 0.000 1.614 69 M HN 0.456 nan 8.290 nan 0.000 0.456 70 L N 1.532 122.871 121.223 0.193 0.000 2.341 70 L HA 0.681 5.022 4.340 0.000 0.000 0.254 70 L C -0.854 176.121 176.870 0.175 0.000 1.040 70 L CA -1.018 53.914 54.840 0.154 0.000 0.837 70 L CB 2.453 44.555 42.059 0.072 0.000 1.425 70 L HN 0.524 nan 8.230 nan 0.000 0.414 71 K N 0.147 120.583 120.400 0.060 0.000 2.482 71 K HA 0.222 4.542 4.320 0.000 0.000 0.251 71 K C -0.806 175.710 176.600 -0.139 0.000 0.936 71 K CA -0.457 55.759 56.287 -0.119 0.000 0.791 71 K CB 2.220 34.692 32.500 -0.046 0.000 1.213 71 K HN 0.572 nan 8.250 nan 0.000 0.428 72 D N 1.346 121.610 120.400 -0.227 0.000 2.369 72 D HA -0.100 4.540 4.640 0.000 0.000 0.231 72 D C 0.839 177.049 176.300 -0.150 0.000 0.967 72 D CA 2.409 56.321 54.000 -0.147 0.000 0.905 72 D CB 0.387 41.114 40.800 -0.122 0.000 1.044 72 D HN 0.919 nan 8.370 nan 0.000 0.487 73 T N -2.596 111.827 114.554 -0.220 0.000 8.709 73 T HA -0.268 4.082 4.350 0.000 0.000 0.337 73 T C 1.334 175.962 174.700 -0.120 0.000 1.937 73 T CA 2.091 64.087 62.100 -0.172 0.000 2.878 73 T CB -1.968 66.831 68.868 -0.116 0.000 2.537 73 T HN 0.127 nan 8.240 nan 0.000 1.198 74 S N 1.071 116.709 115.700 -0.103 0.000 2.306 74 S HA 0.268 4.739 4.470 0.000 0.000 0.173 74 S C 0.910 175.461 174.600 -0.082 0.000 1.105 74 S CA 0.117 58.273 58.200 -0.074 0.000 1.383 74 S CB -0.107 63.059 63.200 -0.057 0.000 0.808 74 S HN 0.493 nan 8.310 nan 0.000 0.424 75 K N 2.822 123.179 120.400 -0.072 0.000 2.480 75 K HA 0.177 4.497 4.320 0.000 0.000 0.241 75 K C -1.015 175.532 176.600 -0.088 0.000 1.261 75 K CA -0.068 56.178 56.287 -0.069 0.000 1.193 75 K CB -1.012 31.461 32.500 -0.045 0.000 1.598 75 K HN 0.312 nan 8.250 nan 0.000 0.278 76 N N 3.307 121.930 118.700 -0.128 0.000 2.816 76 N HA -0.266 4.474 4.740 0.000 0.000 0.308 76 N C -0.839 174.570 175.510 -0.169 0.000 1.147 76 N CA 1.085 54.025 53.050 -0.182 0.000 0.763 76 N CB -0.458 37.926 38.487 -0.172 0.000 1.008 76 N HN 0.561 nan 8.380 nan 0.000 0.582 77 Q N -0.436 119.193 119.800 -0.285 0.000 2.545 77 Q HA 0.582 4.922 4.340 0.000 0.000 0.273 77 Q C -1.663 174.099 176.000 -0.396 0.000 0.975 77 Q CA -0.961 54.725 55.803 -0.196 0.000 0.876 77 Q CB 0.950 29.675 28.738 -0.021 0.000 1.472 77 Q HN 0.135 nan 8.270 nan 0.000 0.389 78 F N 0.637 120.698 119.950 0.185 0.000 2.470 78 F HA 0.749 5.276 4.527 0.000 0.000 0.329 78 F C 0.400 176.386 175.800 0.311 0.000 1.072 78 F CA -0.752 57.407 58.000 0.264 0.000 0.989 78 F CB 2.323 41.553 39.000 0.383 0.000 1.193 78 F HN 0.583 nan 8.300 nan 0.000 0.481 79 S N 2.583 118.483 115.700 0.333 0.000 2.513 79 S HA 0.707 5.177 4.470 0.000 0.000 0.299 79 S C -1.344 173.201 174.600 -0.093 0.000 1.087 79 S CA -0.656 57.613 58.200 0.115 0.000 1.012 79 S CB 0.999 64.215 63.200 0.026 0.000 1.044 79 S HN 0.668 nan 8.310 nan 0.000 0.485 80 L N 3.942 124.887 121.223 -0.463 0.000 2.334 80 L HA 0.697 5.037 4.340 0.000 0.000 0.273 80 L C -0.460 176.158 176.870 -0.419 0.000 1.013 80 L CA -0.760 53.651 54.840 -0.716 0.000 0.816 80 L CB 1.621 42.841 42.059 -1.398 0.000 1.278 80 L HN 0.783 nan 8.230 nan 0.000 0.431 81 R N 4.276 124.579 120.500 -0.329 0.000 2.521 81 R HA 0.344 4.684 4.340 0.000 0.000 0.295 81 R C -1.786 174.372 176.300 -0.237 0.000 1.183 81 R CA -0.707 55.247 56.100 -0.243 0.000 0.957 81 R CB 1.241 31.439 30.300 -0.171 0.000 1.171 81 R HN 0.413 nan 8.270 nan 0.000 0.494 82 L N 4.364 125.453 121.223 -0.224 0.000 2.259 82 L HA 0.356 4.697 4.340 0.000 0.000 0.288 82 L C 0.019 176.807 176.870 -0.137 0.000 1.051 82 L CA 0.161 54.895 54.840 -0.176 0.000 0.824 82 L CB 1.087 43.057 42.059 -0.148 0.000 1.206 82 L HN 0.697 nan 8.230 nan 0.000 0.429 83 S N 2.546 118.174 115.700 -0.120 0.000 2.661 83 S HA 0.293 4.764 4.470 0.000 0.000 0.265 83 S C 0.850 175.408 174.600 -0.070 0.000 1.225 83 S CA 0.031 58.176 58.200 -0.091 0.000 0.986 83 S CB 0.675 63.826 63.200 -0.082 0.000 1.008 83 S HN 0.692 nan 8.310 nan 0.000 0.565 84 S N -0.308 115.358 115.700 -0.056 0.000 3.368 84 S HA -0.121 4.350 4.470 0.000 0.000 0.381 84 S C 0.329 174.907 174.600 -0.037 0.000 0.975 84 S CA 0.452 58.627 58.200 -0.042 0.000 1.199 84 S CB -2.041 61.139 63.200 -0.033 0.000 0.902 84 S HN 0.800 nan 8.310 nan 0.000 0.472 85 V N 1.619 121.506 119.914 -0.044 0.000 2.814 85 V HA -0.116 4.004 4.120 0.000 0.000 0.298 85 V C 1.290 177.373 176.094 -0.019 0.000 1.195 85 V CA 1.215 63.494 62.300 -0.035 0.000 1.323 85 V CB 0.016 31.809 31.823 -0.050 0.000 0.842 85 V HN 0.667 nan 8.190 nan 0.000 0.494 86 T N 3.973 118.524 114.554 -0.006 0.000 2.819 86 T HA 0.583 4.933 4.350 0.000 0.000 0.271 86 T C 1.205 175.910 174.700 0.008 0.000 0.986 86 T CA -0.093 62.008 62.100 0.001 0.000 0.989 86 T CB 1.345 70.217 68.868 0.006 0.000 1.396 86 T HN 0.707 nan 8.240 nan 0.000 0.597 87 A N -0.243 122.583 122.820 0.011 0.000 2.167 87 A HA 0.435 4.755 4.320 0.000 0.000 0.214 87 A C 2.060 179.660 177.584 0.025 0.000 1.151 87 A CA 0.969 53.015 52.037 0.015 0.000 0.735 87 A CB -0.974 18.034 19.000 0.013 0.000 0.802 87 A HN 0.824 nan 8.150 nan 0.000 0.467 88 A N -0.621 122.216 122.820 0.029 0.000 2.275 88 A HA 0.105 4.425 4.320 0.000 0.000 0.212 88 A C 1.182 178.801 177.584 0.059 0.000 1.201 88 A CA 0.754 52.814 52.037 0.038 0.000 0.843 88 A CB -0.093 18.927 19.000 0.033 0.000 0.873 88 A HN 0.392 nan 8.150 nan 0.000 0.492 89 D N 0.040 120.482 120.400 0.070 0.000 2.348 89 D HA -0.008 4.632 4.640 0.000 0.000 0.211 89 D C 0.031 176.443 176.300 0.186 0.000 0.998 89 D CA 0.564 54.645 54.000 0.134 0.000 0.873 89 D CB -0.123 40.731 40.800 0.090 0.000 0.925 89 D HN 0.171 nan 8.370 nan 0.000 0.524 90 T N 1.721 116.340 114.554 0.109 0.000 2.793 90 T HA 0.373 4.723 4.350 0.000 0.000 0.289 90 T C 0.186 174.970 174.700 0.139 0.000 0.956 90 T CA 0.135 62.299 62.100 0.108 0.000 1.177 90 T CB 0.484 69.387 68.868 0.058 0.000 0.897 90 T HN 0.171 nan 8.240 nan 0.000 0.533 91 A N 3.356 126.311 122.820 0.225 0.000 2.549 91 A HA 0.555 4.875 4.320 0.000 0.000 0.291 91 A C -0.896 176.803 177.584 0.192 0.000 1.034 91 A CA -0.841 51.279 52.037 0.137 0.000 0.655 91 A CB 0.685 19.679 19.000 -0.011 0.000 1.299 91 A HN 0.534 nan 8.150 nan 0.000 0.427 92 V N 1.222 121.135 119.914 -0.001 0.000 2.555 92 V HA 0.358 4.478 4.120 0.000 0.000 0.286 92 V C -0.919 175.007 176.094 -0.280 0.000 1.044 92 V CA 0.328 62.566 62.300 -0.102 0.000 1.026 92 V CB 0.434 32.122 31.823 -0.224 0.000 0.981 92 V HN 0.637 nan 8.190 nan 0.000 0.480 93 Y N 4.431 124.566 120.300 -0.276 0.000 2.335 93 Y HA 0.599 5.149 4.550 0.000 0.000 0.338 93 Y C -0.269 175.552 175.900 -0.131 0.000 0.977 93 Y CA -0.853 57.199 58.100 -0.081 0.000 1.114 93 Y CB 1.246 39.780 38.460 0.122 0.000 1.182 93 Y HN 0.516 nan 8.280 nan 0.000 0.463 94 Y N 1.314 121.752 120.300 0.230 0.000 2.487 94 Y HA 0.562 5.113 4.550 0.000 0.000 0.337 94 Y C -0.138 175.639 175.900 -0.205 0.000 1.076 94 Y CA -1.335 56.831 58.100 0.109 0.000 1.115 94 Y CB 1.700 40.301 38.460 0.235 0.000 1.235 94 Y HN 0.618 nan 8.280 nan 0.000 0.468 95 c N 2.560 120.988 118.600 -0.285 0.000 2.408 95 c HA 0.963 5.533 4.570 0.000 0.000 0.321 95 c C -0.728 173.011 174.090 -0.585 0.000 1.245 95 c CA -0.325 55.442 56.329 -0.935 0.000 1.523 95 c CB -0.856 41.116 42.510 -0.897 0.000 2.178 95 c HN 0.910 nan 8.230 nan 0.000 0.488 96 A N 5.930 128.284 122.820 -0.776 0.000 2.422 96 A HA 0.769 5.089 4.320 0.000 0.000 0.302 96 A C -0.715 176.454 177.584 -0.693 0.000 1.041 96 A CA -0.612 50.914 52.037 -0.852 0.000 0.708 96 A CB 0.967 18.986 19.000 -1.635 0.000 1.257 96 A HN 0.990 nan 8.150 nan 0.000 0.414 97 R N 1.543 121.737 120.500 -0.509 0.000 2.389 97 R HA 0.279 4.619 4.340 0.000 0.000 0.295 97 R C -0.317 175.651 176.300 -0.553 0.000 1.075 97 R CA -0.025 55.764 56.100 -0.519 0.000 1.005 97 R CB 0.582 30.566 30.300 -0.527 0.000 0.987 97 R HN 0.831 nan 8.270 nan 0.000 0.452 98 E N 3.883 123.759 120.200 -0.541 0.000 2.175 98 E HA 0.190 4.540 4.350 0.000 0.000 0.278 98 E C -1.011 175.250 176.600 -0.565 0.000 0.969 98 E CA -0.709 55.388 56.400 -0.505 0.000 0.796 98 E CB 0.968 30.381 29.700 -0.479 0.000 1.104 98 E HN 0.329 nan 8.360 nan 0.000 0.395 99 R N 3.866 124.038 120.500 -0.547 0.000 2.500 99 R HA 0.118 4.458 4.340 0.000 0.000 0.299 99 R C -1.428 174.652 176.300 -0.366 0.000 1.038 99 R CA -0.473 55.240 56.100 -0.646 0.000 0.903 99 R CB 0.803 30.626 30.300 -0.795 0.000 1.177 99 R HN 0.873 nan 8.270 nan 0.000 0.455 100 D N 3.968 124.219 120.400 -0.249 0.000 2.812 100 D HA -0.260 4.380 4.640 0.000 0.000 0.237 100 D C -0.949 175.414 176.300 0.105 0.000 1.162 100 D CA 1.310 55.304 54.000 -0.010 0.000 0.740 100 D CB -1.059 39.755 40.800 0.024 0.000 1.000 100 D HN 0.695 nan 8.370 nan 0.000 0.416 101 Y N -2.075 118.163 120.300 -0.104 0.000 3.389 101 Y HA -0.355 4.195 4.550 0.000 0.000 0.213 101 Y C 0.787 176.610 175.900 -0.129 0.000 1.272 101 Y CA 1.468 59.505 58.100 -0.105 0.000 1.444 101 Y CB -1.872 36.553 38.460 -0.057 0.000 1.445 101 Y HN 0.637 nan 8.280 nan 0.000 0.583 102 R N -1.315 119.110 120.500 -0.124 0.000 2.604 102 R HA 0.644 4.984 4.340 0.000 0.000 0.261 102 R C -1.427 174.744 176.300 -0.215 0.000 1.080 102 R CA -1.198 54.827 56.100 -0.125 0.000 0.917 102 R CB 0.856 31.094 30.300 -0.104 0.000 1.252 102 R HN 0.155 nan 8.270 nan 0.000 0.456 103 L N 3.747 124.874 121.223 -0.159 0.000 2.375 103 L HA 0.147 4.487 4.340 0.000 0.000 0.276 103 L C 0.270 177.050 176.870 -0.150 0.000 1.162 103 L CA -0.232 54.438 54.840 -0.284 0.000 0.991 103 L CB 0.485 42.328 42.059 -0.359 0.000 1.315 103 L HN 0.846 nan 8.230 nan 0.000 0.431 104 D N 0.577 120.776 120.400 -0.335 0.000 2.289 104 D HA -0.129 4.511 4.640 0.000 0.000 0.207 104 D C -0.125 175.865 176.300 -0.517 0.000 0.966 104 D CA 0.868 54.607 54.000 -0.435 0.000 0.868 104 D CB 0.140 40.539 40.800 -0.668 0.000 0.943 104 D HN 0.141 nan 8.370 nan 0.000 0.514 105 Y N -0.840 119.399 120.300 -0.102 0.000 2.373 105 Y HA 0.454 5.004 4.550 0.000 0.000 0.336 105 Y C -0.876 174.988 175.900 -0.060 0.000 0.979 105 Y CA -1.638 56.465 58.100 0.005 0.000 1.080 105 Y CB 1.066 39.480 38.460 -0.076 0.000 1.190 105 Y HN -0.174 nan 8.280 nan 0.000 0.446 106 W N 1.009 122.340 121.300 0.051 0.000 2.655 106 W HA 0.755 5.415 4.660 0.000 0.000 0.358 106 W C 0.487 177.021 176.519 0.026 0.000 1.100 106 W CA -1.205 56.116 57.345 -0.041 0.000 1.195 106 W CB 1.064 30.425 29.460 -0.165 0.000 1.403 106 W HN 0.677 nan 8.180 nan 0.000 0.589 107 G N -0.154 108.816 108.800 0.284 0.000 2.547 107 G HA2 0.160 4.120 3.960 0.000 0.000 0.291 107 G HA3 0.160 4.120 3.960 0.000 0.000 0.291 107 G C 0.211 175.310 174.900 0.332 0.000 1.211 107 G CA -0.456 44.789 45.100 0.243 0.000 0.950 107 G HN 0.581 nan 8.290 nan 0.000 0.504 108 Q N -0.762 119.187 119.800 0.248 0.000 2.364 108 Q HA 0.195 4.535 4.340 0.000 0.000 0.207 108 Q C 1.065 177.284 176.000 0.364 0.000 0.970 108 Q CA 0.895 56.849 55.803 0.251 0.000 0.888 108 Q CB -0.216 28.614 28.738 0.153 0.000 0.951 108 Q HN 1.137 nan 8.270 nan 0.000 0.469 109 G N 0.127 109.120 108.800 0.321 0.000 2.675 109 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 109 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 109 G C -1.073 173.814 174.900 -0.022 0.000 1.215 109 G CA -0.180 44.893 45.100 -0.046 0.000 0.777 109 G HN 0.135 nan 8.290 nan 0.000 0.638 110 S N 0.820 116.491 115.700 -0.050 0.000 2.561 110 S HA 0.667 5.138 4.470 0.000 0.000 0.303 110 S C 0.008 174.637 174.600 0.049 0.000 1.110 110 S CA -0.800 57.425 58.200 0.042 0.000 1.034 110 S CB 1.095 64.354 63.200 0.100 0.000 1.010 110 S HN 1.231 nan 8.310 nan 0.000 0.482 111 L N 6.104 127.346 121.223 0.032 0.000 2.326 111 L HA 0.721 5.061 4.340 0.000 0.000 0.278 111 L C -1.253 175.634 176.870 0.029 0.000 1.092 111 L CA -0.155 54.713 54.840 0.047 0.000 0.810 111 L CB 1.299 43.376 42.059 0.030 0.000 1.153 111 L HN 0.539 nan 8.230 nan 0.000 0.439 112 V N 3.712 123.650 119.914 0.039 0.000 2.760 112 V HA 0.549 4.669 4.120 0.000 0.000 0.309 112 V C -0.287 175.811 176.094 0.006 0.000 1.077 112 V CA -0.405 61.869 62.300 -0.043 0.000 0.910 112 V CB 2.508 34.197 31.823 -0.223 0.000 1.008 112 V HN 0.920 nan 8.190 nan 0.000 0.424 113 T N 3.117 117.663 114.554 -0.013 0.000 2.952 113 T HA 0.604 4.954 4.350 0.000 0.000 0.305 113 T C -1.197 173.497 174.700 -0.011 0.000 1.064 113 T CA -0.355 61.749 62.100 0.006 0.000 1.008 113 T CB 1.660 70.537 68.868 0.015 0.000 1.078 113 T HN 1.005 nan 8.240 nan 0.000 0.459 114 V N 4.508 124.420 119.914 -0.003 0.000 2.509 114 V HA 0.730 4.851 4.120 0.000 0.000 0.284 114 V C 0.840 176.931 176.094 -0.005 0.000 1.047 114 V CA 0.536 62.830 62.300 -0.011 0.000 0.952 114 V CB 1.012 32.829 31.823 -0.010 0.000 0.988 114 V HN 1.238 nan 8.190 nan 0.000 0.469 115 S N 4.626 120.320 115.700 -0.010 0.000 2.154 115 S HA 0.427 4.897 4.470 0.000 0.000 0.201 115 S C 0.851 175.449 174.600 -0.004 0.000 1.305 115 S CA 0.507 58.703 58.200 -0.007 0.000 1.238 115 S CB -0.338 62.856 63.200 -0.010 0.000 0.810 115 S HN 2.308 nan 8.310 nan 0.000 0.411 116 S N 0.000 115.697 115.700 -0.005 0.000 2.498 116 S HA 0.000 4.470 4.470 0.000 0.000 0.327 116 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 116 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517