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 3cfi_1_C DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQPGGSLRLS cAASGFAFSG YAMSWVRQAP GKGLEWVSGI DATA SEQUENCE NRDGSTSYTA PVKGRFTISR DNAKNILYLQ MNSLRPEDTA VYYcAKWLGG DATA SEQUENCE RDWYDRGQGT QVTVS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.118 176.094 0.041 0.000 1.182 2 V CA 0.000 62.316 62.300 0.026 0.000 1.235 2 V CB 0.000 31.834 31.823 0.018 0.000 1.184 3 Q N 2.098 121.932 119.800 0.058 0.000 2.394 3 Q HA 0.496 4.835 4.340 -0.002 0.000 0.218 3 Q C -0.243 175.837 176.000 0.133 0.000 0.907 3 Q CA 0.616 56.500 55.803 0.135 0.000 0.919 3 Q CB 1.156 29.987 28.738 0.154 0.000 1.051 3 Q HN 0.734 nan 8.270 nan 0.000 0.538 4 L N 1.624 122.881 121.223 0.057 0.000 2.406 4 L HA 0.402 4.741 4.340 -0.002 0.000 0.270 4 L C -1.022 175.839 176.870 -0.016 0.000 0.982 4 L CA -0.639 54.209 54.840 0.013 0.000 0.843 4 L CB 1.892 43.943 42.059 -0.013 0.000 1.225 4 L HN -0.080 nan 8.230 nan 0.000 0.412 5 Q N 2.444 122.223 119.800 -0.035 0.000 2.331 5 Q HA 0.439 4.778 4.340 -0.002 0.000 0.267 5 Q C -1.070 174.914 176.000 -0.028 0.000 1.006 5 Q CA -0.442 55.346 55.803 -0.024 0.000 0.818 5 Q CB 1.861 30.584 28.738 -0.025 0.000 1.276 5 Q HN 0.428 nan 8.270 nan 0.000 0.450 6 E N 0.914 121.117 120.200 0.004 0.000 2.283 6 E HA 0.734 5.083 4.350 -0.002 0.000 0.271 6 E C -0.855 175.762 176.600 0.029 0.000 1.031 6 E CA -0.365 56.067 56.400 0.053 0.000 0.868 6 E CB 1.735 31.509 29.700 0.122 0.000 1.094 6 E HN 0.501 nan 8.360 nan 0.000 0.401 7 S N -0.144 115.577 115.700 0.034 0.000 2.579 7 S HA 0.684 5.152 4.470 -0.002 0.000 0.272 7 S C -0.355 174.234 174.600 -0.019 0.000 1.141 7 S CA -0.396 57.803 58.200 -0.001 0.000 0.843 7 S CB 1.894 65.088 63.200 -0.011 0.000 1.122 7 S HN 0.875 nan 8.310 nan 0.000 0.468 8 G N 0.730 109.507 108.800 -0.039 0.000 2.325 8 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.248 8 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.248 8 G C 0.270 175.106 174.900 -0.107 0.000 1.108 8 G CA -0.021 45.039 45.100 -0.067 0.000 0.881 8 G HN 1.002 nan 8.290 nan 0.000 0.494 9 G N -0.784 107.963 108.800 -0.088 0.000 2.714 9 G HA2 1.036 4.994 3.960 -0.002 0.000 0.197 9 G HA3 1.036 4.994 3.960 -0.002 0.000 0.197 9 G C 0.917 175.764 174.900 -0.089 0.000 1.449 9 G CA 0.760 45.797 45.100 -0.104 0.000 1.065 9 G HN 2.164 nan 8.290 nan 0.000 0.575 10 G N -2.326 106.431 108.800 -0.070 0.000 2.483 10 G HA2 0.243 4.201 3.960 -0.002 0.000 0.521 10 G HA3 0.243 4.201 3.960 -0.002 0.000 0.521 10 G C -1.244 173.624 174.900 -0.053 0.000 1.278 10 G CA -0.490 44.578 45.100 -0.054 0.000 0.965 10 G HN 0.847 nan 8.290 nan 0.000 0.504 11 L N 0.259 121.457 121.223 -0.041 0.000 2.307 11 L HA 0.751 5.090 4.340 -0.002 0.000 0.282 11 L C 0.791 177.637 176.870 -0.041 0.000 1.051 11 L CA -0.459 54.360 54.840 -0.034 0.000 0.804 11 L CB 1.539 43.585 42.059 -0.023 0.000 1.197 11 L HN 1.340 nan 8.230 nan 0.000 0.431 12 V N 0.071 119.962 119.914 -0.039 0.000 2.971 12 V HA 0.599 4.718 4.120 -0.002 0.000 0.309 12 V C -0.582 175.496 176.094 -0.027 0.000 1.130 12 V CA -1.148 61.128 62.300 -0.040 0.000 0.964 12 V CB 1.699 33.488 31.823 -0.056 0.000 1.029 12 V HN 0.625 nan 8.190 nan 0.000 0.427 13 Q N 3.267 123.052 119.800 -0.024 0.000 2.337 13 Q HA 0.392 4.730 4.340 -0.002 0.000 0.270 13 Q C -2.502 173.490 176.000 -0.014 0.000 1.002 13 Q CA -0.944 54.849 55.803 -0.017 0.000 0.888 13 Q CB 0.374 29.102 28.738 -0.016 0.000 1.222 13 Q HN 0.612 nan 8.270 nan 0.000 0.400 14 P HA -0.053 nan 4.420 nan 0.000 0.260 14 P C 0.447 177.743 177.300 -0.006 0.000 1.172 14 P CA 1.450 64.548 63.100 -0.003 0.000 0.760 14 P CB 0.410 32.110 31.700 -0.001 0.000 0.773 15 G N 1.880 110.678 108.800 -0.004 0.000 2.195 15 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.246 15 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.246 15 G C 0.625 175.517 174.900 -0.013 0.000 0.984 15 G CA -0.177 44.919 45.100 -0.007 0.000 0.633 15 G HN 0.888 nan 8.290 nan 0.000 0.525 16 G N -0.187 108.602 108.800 -0.019 0.000 2.616 16 G HA2 0.571 4.530 3.960 -0.002 0.000 0.268 16 G HA3 0.571 4.530 3.960 -0.002 0.000 0.268 16 G C 0.143 175.018 174.900 -0.041 0.000 1.213 16 G CA 0.790 45.871 45.100 -0.031 0.000 0.926 16 G HN 0.849 nan 8.290 nan 0.000 0.523 17 S N -1.213 114.453 115.700 -0.057 0.000 2.621 17 S HA 0.735 5.203 4.470 -0.002 0.000 0.302 17 S C -1.005 173.525 174.600 -0.116 0.000 1.093 17 S CA -0.446 57.705 58.200 -0.081 0.000 1.017 17 S CB 1.725 64.882 63.200 -0.073 0.000 1.077 17 S HN 0.633 nan 8.310 nan 0.000 0.517 18 L N 1.503 122.625 121.223 -0.169 0.000 2.591 18 L HA 0.521 4.859 4.340 -0.002 0.000 0.257 18 L C -1.295 175.419 176.870 -0.259 0.000 0.935 18 L CA -0.322 54.396 54.840 -0.204 0.000 0.873 18 L CB 1.897 43.813 42.059 -0.238 0.000 1.397 18 L HN 0.703 nan 8.230 nan 0.000 0.414 19 R N 4.816 125.189 120.500 -0.212 0.000 2.320 19 R HA 0.591 4.930 4.340 -0.002 0.000 0.319 19 R C -1.460 174.723 176.300 -0.195 0.000 0.969 19 R CA -0.608 55.374 56.100 -0.198 0.000 0.857 19 R CB 0.610 30.849 30.300 -0.102 0.000 1.160 19 R HN 0.773 nan 8.270 nan 0.000 0.491 20 L N 2.080 123.096 121.223 -0.344 0.000 2.417 20 L HA 0.293 4.632 4.340 -0.002 0.000 0.268 20 L C 0.581 177.396 176.870 -0.092 0.000 1.158 20 L CA -0.069 54.574 54.840 -0.328 0.000 0.819 20 L CB 1.474 43.087 42.059 -0.743 0.000 1.112 20 L HN 0.525 nan 8.230 nan 0.000 0.458 21 S N 1.234 116.962 115.700 0.045 0.000 2.599 21 S HA 0.584 5.052 4.470 -0.002 0.000 0.294 21 S C -1.259 173.419 174.600 0.130 0.000 1.094 21 S CA -0.577 57.646 58.200 0.038 0.000 0.931 21 S CB 1.787 64.971 63.200 -0.027 0.000 1.093 21 S HN 0.715 nan 8.310 nan 0.000 0.488 22 c N 3.827 122.405 118.600 -0.037 0.000 2.478 22 c HA 0.787 5.356 4.570 -0.002 0.000 0.334 22 c C 0.152 174.115 174.090 -0.212 0.000 1.106 22 c CA -0.424 55.849 56.329 -0.094 0.000 1.363 22 c CB -0.576 41.809 42.510 -0.208 0.000 1.941 22 c HN 1.023 nan 8.230 nan 0.000 0.436 23 A N 4.808 127.525 122.820 -0.172 0.000 2.395 23 A HA 0.635 4.954 4.320 -0.002 0.000 0.286 23 A C 0.550 178.004 177.584 -0.217 0.000 1.193 23 A CA 0.375 52.287 52.037 -0.209 0.000 0.852 23 A CB 0.062 18.980 19.000 -0.138 0.000 1.118 23 A HN 1.656 nan 8.150 nan 0.000 0.524 24 A N 3.179 125.776 122.820 -0.372 0.000 2.310 24 A HA 0.795 5.114 4.320 -0.002 0.000 0.299 24 A C 0.392 177.765 177.584 -0.351 0.000 1.147 24 A CA 0.222 52.042 52.037 -0.363 0.000 0.818 24 A CB 0.432 18.993 19.000 -0.732 0.000 1.096 24 A HN 2.047 nan 8.150 nan 0.000 0.495 25 S N -0.039 115.523 115.700 -0.230 0.000 2.552 25 S HA 0.653 5.122 4.470 -0.002 0.000 0.272 25 S C 0.309 174.887 174.600 -0.036 0.000 1.150 25 S CA 0.122 58.216 58.200 -0.176 0.000 0.849 25 S CB 0.926 64.069 63.200 -0.095 0.000 1.113 25 S HN 2.606 nan 8.310 nan 0.000 0.458 26 G N 0.321 109.103 108.800 -0.030 0.000 2.159 26 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.256 26 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.256 26 G C -0.201 174.825 174.900 0.209 0.000 0.977 26 G CA 0.811 45.966 45.100 0.091 0.000 0.652 26 G HN 2.079 nan 8.290 nan 0.000 0.531 27 F N -3.396 116.539 119.950 -0.025 0.000 2.741 27 F HA 0.790 5.316 4.527 -0.002 0.000 0.313 27 F C -0.053 175.766 175.800 0.031 0.000 1.153 27 F CA -1.512 56.471 58.000 -0.028 0.000 0.931 27 F CB 0.834 39.729 39.000 -0.175 0.000 1.335 27 F HN 0.665 nan 8.300 nan 0.000 0.460 28 A N 2.045 125.004 122.820 0.231 0.000 3.030 28 A HA 0.221 4.540 4.320 -0.002 0.000 0.273 28 A C 0.876 178.613 177.584 0.254 0.000 1.841 28 A CA -0.234 51.929 52.037 0.210 0.000 1.479 28 A CB -1.794 17.387 19.000 0.301 0.000 1.048 28 A HN 0.865 nan 8.150 nan 0.000 0.612 29 F N 2.635 122.411 119.950 -0.290 0.000 2.087 29 F HA -0.348 4.178 4.527 -0.002 0.000 0.299 29 F C 2.586 178.455 175.800 0.116 0.000 1.100 29 F CA 2.737 60.589 58.000 -0.247 0.000 1.226 29 F CB -0.192 38.556 39.000 -0.420 0.000 0.983 29 F HN 0.544 nan 8.300 nan 0.000 0.479 30 S N -0.708 115.095 115.700 0.172 0.000 2.399 30 S HA -0.084 4.385 4.470 -0.002 0.000 0.231 30 S C 2.175 176.819 174.600 0.073 0.000 1.022 30 S CA 0.937 59.201 58.200 0.106 0.000 0.983 30 S CB -1.376 61.908 63.200 0.141 0.000 0.803 30 S HN 0.464 nan 8.310 nan 0.000 0.480 31 G N -0.813 108.079 108.800 0.152 0.000 2.985 31 G HA2 0.264 4.223 3.960 -0.002 0.000 0.209 31 G HA3 0.264 4.223 3.960 -0.002 0.000 0.209 31 G C -0.083 174.852 174.900 0.058 0.000 1.165 31 G CA -0.336 44.826 45.100 0.103 0.000 0.776 31 G HN 0.516 nan 8.290 nan 0.000 0.541 32 Y N 0.164 120.464 120.300 0.001 0.000 2.387 32 Y HA 0.557 5.106 4.550 -0.002 0.000 0.330 32 Y C 0.563 176.453 175.900 -0.016 0.000 1.133 32 Y CA -0.991 57.126 58.100 0.028 0.000 1.152 32 Y CB 1.782 40.308 38.460 0.111 0.000 1.215 32 Y HN 0.083 nan 8.280 nan 0.000 0.466 33 A N 4.876 127.813 122.820 0.196 0.000 2.366 33 A HA 0.615 4.934 4.320 -0.002 0.000 0.272 33 A C -0.462 177.341 177.584 0.364 0.000 1.135 33 A CA -0.444 51.761 52.037 0.281 0.000 0.804 33 A CB 0.146 19.301 19.000 0.257 0.000 1.064 33 A HN 0.646 nan 8.150 nan 0.000 0.499 34 M N 1.534 121.314 119.600 0.300 0.000 2.716 34 M HA 0.592 5.071 4.480 -0.002 0.000 0.307 34 M C 0.109 176.440 176.300 0.050 0.000 1.223 34 M CA -0.327 55.058 55.300 0.141 0.000 0.871 34 M CB 1.877 34.460 32.600 -0.029 0.000 1.739 34 M HN 0.949 nan 8.290 nan 0.000 0.475 35 S N -0.463 115.161 115.700 -0.126 0.000 2.638 35 S HA 0.773 5.241 4.470 -0.002 0.000 0.274 35 S C -2.107 172.219 174.600 -0.457 0.000 1.157 35 S CA -0.866 57.138 58.200 -0.326 0.000 0.826 35 S CB 1.660 64.727 63.200 -0.221 0.000 1.139 35 S HN 0.682 nan 8.310 nan 0.000 0.474 36 W N 0.516 121.577 121.300 -0.399 0.000 2.632 36 W HA 0.722 5.381 4.660 -0.002 0.000 0.328 36 W C -1.027 175.221 176.519 -0.452 0.000 1.044 36 W CA -0.504 56.654 57.345 -0.311 0.000 1.225 36 W CB 2.130 31.457 29.460 -0.221 0.000 1.396 36 W HN 0.629 nan 8.180 nan 0.000 0.499 37 V N 3.662 123.508 119.914 -0.113 0.000 2.789 37 V HA 0.641 4.759 4.120 -0.002 0.000 0.311 37 V C -0.344 175.671 176.094 -0.132 0.000 1.073 37 V CA -1.350 60.743 62.300 -0.344 0.000 0.921 37 V CB 1.898 33.212 31.823 -0.848 0.000 1.009 37 V HN 0.597 nan 8.190 nan 0.000 0.426 38 R N 2.692 123.053 120.500 -0.232 0.000 2.837 38 R HA 0.780 5.119 4.340 -0.002 0.000 0.271 38 R C -1.166 175.059 176.300 -0.124 0.000 0.993 38 R CA -0.913 54.998 56.100 -0.315 0.000 0.931 38 R CB 2.409 32.193 30.300 -0.859 0.000 1.206 38 R HN 0.667 nan 8.270 nan 0.000 0.474 39 Q N 2.073 121.848 119.800 -0.042 0.000 2.464 39 Q HA 0.446 4.784 4.340 -0.002 0.000 0.256 39 Q C -1.308 174.682 176.000 -0.017 0.000 1.020 39 Q CA -0.513 55.313 55.803 0.038 0.000 0.716 39 Q CB 1.872 30.727 28.738 0.194 0.000 1.230 39 Q HN 0.808 nan 8.270 nan 0.000 0.494 40 A N 4.773 127.573 122.820 -0.034 0.000 2.351 40 A HA 0.552 4.871 4.320 -0.002 0.000 0.257 40 A C -2.254 175.339 177.584 0.016 0.000 1.087 40 A CA -1.168 50.861 52.037 -0.014 0.000 0.798 40 A CB -0.046 18.949 19.000 -0.007 0.000 1.033 40 A HN 0.627 nan 8.150 nan 0.000 0.488 41 P HA 0.216 nan 4.420 nan 0.000 0.267 41 P C 0.753 178.069 177.300 0.027 0.000 1.205 41 P CA 1.473 64.589 63.100 0.027 0.000 0.765 41 P CB 0.730 32.444 31.700 0.024 0.000 0.828 42 G N 2.058 110.876 108.800 0.030 0.000 2.159 42 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.256 42 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.256 42 G C -0.047 174.872 174.900 0.032 0.000 0.977 42 G CA 0.028 45.146 45.100 0.029 0.000 0.652 42 G HN 0.608 nan 8.290 nan 0.000 0.531 43 K N -0.475 119.947 120.400 0.037 0.000 2.482 43 K HA 0.628 4.946 4.320 -0.002 0.000 0.257 43 K C 0.754 177.385 176.600 0.053 0.000 0.969 43 K CA -0.525 55.787 56.287 0.043 0.000 0.842 43 K CB 1.895 34.419 32.500 0.039 0.000 1.359 43 K HN 0.283 nan 8.250 nan 0.000 0.441 44 G N 0.594 109.433 108.800 0.065 0.000 2.588 44 G HA2 0.278 4.237 3.960 -0.002 0.000 0.278 44 G HA3 0.278 4.237 3.960 -0.002 0.000 0.278 44 G C -0.643 174.314 174.900 0.095 0.000 1.307 44 G CA -0.562 44.587 45.100 0.082 0.000 1.016 44 G HN 0.360 nan 8.290 nan 0.000 0.503 45 L N 0.117 121.417 121.223 0.129 0.000 2.453 45 L HA 0.275 4.614 4.340 -0.002 0.000 0.272 45 L C 0.337 177.313 176.870 0.176 0.000 1.182 45 L CA 0.677 55.587 54.840 0.116 0.000 0.858 45 L CB 0.649 42.821 42.059 0.189 0.000 1.120 45 L HN 0.534 nan 8.230 nan 0.000 0.474 46 E N 3.025 123.240 120.200 0.026 0.000 2.292 46 E HA 0.109 4.458 4.350 -0.002 0.000 0.272 46 E C -1.739 174.853 176.600 -0.013 0.000 0.881 46 E CA -0.779 55.684 56.400 0.104 0.000 0.754 46 E CB 1.362 31.121 29.700 0.099 0.000 1.201 46 E HN 0.542 nan 8.360 nan 0.000 0.425 47 W N 3.863 125.146 121.300 -0.029 0.000 2.253 47 W HA 0.140 4.798 4.660 -0.002 0.000 0.322 47 W C -0.091 176.429 176.519 0.001 0.000 1.342 47 W CA 0.146 57.459 57.345 -0.053 0.000 1.218 47 W CB 0.655 30.240 29.460 0.208 0.000 1.205 47 W HN 0.345 nan 8.180 nan 0.000 0.551 48 V N 3.688 123.223 119.914 -0.632 0.000 2.602 48 V HA 0.142 4.261 4.120 -0.002 0.000 0.235 48 V C 0.512 175.990 176.094 -1.026 0.000 1.087 48 V CA 1.015 63.019 62.300 -0.494 0.000 1.117 48 V CB 0.134 31.869 31.823 -0.146 0.000 0.820 48 V HN 0.558 nan 8.190 nan 0.000 0.490 49 S N -1.592 113.262 115.700 -1.409 0.000 2.596 49 S HA 0.756 5.225 4.470 -0.002 0.000 0.270 49 S C -0.855 173.012 174.600 -1.221 0.000 1.155 49 S CA 0.112 57.523 58.200 -1.314 0.000 0.827 49 S CB 1.816 64.677 63.200 -0.564 0.000 1.130 49 S HN 0.703 nan 8.310 nan 0.000 0.467 50 G N 1.087 109.342 108.800 -0.909 0.000 2.733 50 G HA2 0.658 4.617 3.960 -0.002 0.000 0.297 50 G HA3 0.658 4.617 3.960 -0.002 0.000 0.297 50 G C -2.027 172.467 174.900 -0.678 0.000 1.422 50 G CA -0.506 43.917 45.100 -1.129 0.000 0.942 50 G HN 0.846 nan 8.290 nan 0.000 0.510 51 I N 1.364 121.786 120.570 -0.247 0.000 2.498 51 I HA 0.410 4.579 4.170 -0.002 0.000 0.290 51 I C -0.584 175.770 176.117 0.395 0.000 1.032 51 I CA -0.975 60.396 61.300 0.119 0.000 1.073 51 I CB 1.971 40.026 38.000 0.091 0.000 1.251 51 I HN 0.464 nan 8.210 nan 0.000 0.426 52 N N 4.958 123.908 118.700 0.417 0.000 2.381 52 N HA 0.185 4.924 4.740 -0.002 0.000 0.254 52 N C 1.143 176.756 175.510 0.172 0.000 1.264 52 N CA -0.178 53.061 53.050 0.314 0.000 0.942 52 N CB 0.879 39.501 38.487 0.226 0.000 1.190 52 N HN 0.642 nan 8.380 nan 0.000 0.495 53 R N 0.134 120.697 120.500 0.106 0.000 2.120 53 R HA -0.124 4.214 4.340 -0.002 0.000 0.234 53 R C 0.400 176.739 176.300 0.066 0.000 1.123 53 R CA 1.970 58.106 56.100 0.061 0.000 0.975 53 R CB -0.504 29.813 30.300 0.029 0.000 0.866 53 R HN 0.634 nan 8.270 nan 0.000 0.446 54 D N -0.931 119.512 120.400 0.072 0.000 2.317 54 D HA 0.070 4.709 4.640 -0.002 0.000 0.211 54 D C 1.312 177.663 176.300 0.086 0.000 0.966 54 D CA 1.046 55.087 54.000 0.069 0.000 0.876 54 D CB 0.276 41.110 40.800 0.057 0.000 0.927 54 D HN 0.496 nan 8.370 nan 0.000 0.519 55 G N -0.940 107.925 108.800 0.108 0.000 2.296 55 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.188 55 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.188 55 G C 0.295 175.277 174.900 0.137 0.000 1.000 55 G CA -0.010 45.162 45.100 0.119 0.000 0.672 55 G HN 0.331 nan 8.290 nan 0.000 0.483 56 S N 1.630 117.417 115.700 0.144 0.000 2.560 56 S HA 0.525 4.994 4.470 -0.002 0.000 0.284 56 S C 0.720 175.441 174.600 0.202 0.000 1.327 56 S CA 0.863 59.161 58.200 0.164 0.000 1.055 56 S CB 1.114 64.406 63.200 0.155 0.000 0.868 56 S HN 1.201 nan 8.310 nan 0.000 0.506 57 T N -0.383 114.284 114.554 0.188 0.000 2.940 57 T HA 0.786 5.135 4.350 -0.002 0.000 0.288 57 T C -0.404 174.371 174.700 0.124 0.000 1.045 57 T CA -0.849 61.319 62.100 0.112 0.000 1.018 57 T CB 1.804 70.747 68.868 0.124 0.000 1.151 57 T HN 0.414 nan 8.240 nan 0.000 0.529 58 S N 0.004 115.640 115.700 -0.107 0.000 2.533 58 S HA 0.674 5.143 4.470 -0.002 0.000 0.271 58 S C -2.177 172.306 174.600 -0.194 0.000 1.143 58 S CA -0.740 57.521 58.200 0.102 0.000 0.891 58 S CB 0.810 64.264 63.200 0.423 0.000 1.105 58 S HN 0.691 nan 8.310 nan 0.000 0.468 59 Y N 0.838 121.307 120.300 0.281 0.000 2.524 59 Y HA 0.433 4.982 4.550 -0.002 0.000 0.347 59 Y C 0.633 176.686 175.900 0.256 0.000 1.005 59 Y CA -0.875 57.309 58.100 0.141 0.000 1.025 59 Y CB 1.890 40.385 38.460 0.058 0.000 1.275 59 Y HN 0.514 nan 8.280 nan 0.000 0.460 60 T N 0.907 115.665 114.554 0.339 0.000 2.918 60 T HA 0.273 4.621 4.350 -0.002 0.000 0.302 60 T C 1.285 176.087 174.700 0.171 0.000 1.045 60 T CA 0.172 62.455 62.100 0.305 0.000 1.114 60 T CB 1.397 70.408 68.868 0.237 0.000 0.965 60 T HN 0.879 nan 8.240 nan 0.000 0.540 61 A N 3.789 126.692 122.820 0.137 0.000 1.873 61 A HA -0.043 4.276 4.320 -0.002 0.000 0.218 61 A C -0.140 177.447 177.584 0.006 0.000 1.193 61 A CA 1.248 53.327 52.037 0.070 0.000 0.629 61 A CB -1.847 17.192 19.000 0.064 0.000 0.826 61 A HN 0.682 nan 8.150 nan 0.000 0.447 62 P HA 0.012 nan 4.420 nan 0.000 0.239 62 P C 0.712 177.902 177.300 -0.183 0.000 1.184 62 P CA 1.340 64.399 63.100 -0.068 0.000 0.760 62 P CB -0.015 31.663 31.700 -0.038 0.000 0.884 63 V N -5.652 114.135 119.914 -0.211 0.000 3.411 63 V HA 0.264 4.383 4.120 -0.002 0.000 0.287 63 V C 0.775 176.678 176.094 -0.318 0.000 1.543 63 V CA -0.398 61.624 62.300 -0.464 0.000 1.028 63 V CB -0.602 30.862 31.823 -0.599 0.000 0.840 63 V HN -0.174 nan 8.190 nan 0.000 0.435 64 K N 1.742 122.051 120.400 -0.151 0.000 2.469 64 K HA 0.371 4.689 4.320 -0.002 0.000 0.274 64 K C 1.228 177.697 176.600 -0.219 0.000 0.983 64 K CA 1.164 57.347 56.287 -0.172 0.000 0.974 64 K CB 0.271 32.752 32.500 -0.031 0.000 0.913 64 K HN 1.011 nan 8.250 nan 0.000 0.493 65 G N 2.452 111.080 108.800 -0.287 0.000 2.321 65 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.287 65 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.287 65 G C 0.484 175.287 174.900 -0.162 0.000 1.018 65 G CA 1.156 46.135 45.100 -0.201 0.000 0.855 65 G HN 0.830 nan 8.290 nan 0.000 0.507 66 R N -2.360 118.031 120.500 -0.183 0.000 3.246 66 R HA 0.334 4.673 4.340 -0.002 0.000 0.144 66 R C 0.152 176.518 176.300 0.109 0.000 0.772 66 R CA -0.236 55.809 56.100 -0.091 0.000 1.364 66 R CB 0.293 30.479 30.300 -0.190 0.000 1.665 66 R HN 0.138 nan 8.270 nan 0.000 0.520 67 F N 1.202 121.048 119.950 -0.173 0.000 2.377 67 F HA 0.488 5.014 4.527 -0.002 0.000 0.328 67 F C -0.010 175.681 175.800 -0.182 0.000 1.094 67 F CA -0.447 57.469 58.000 -0.141 0.000 1.093 67 F CB 1.835 40.801 39.000 -0.057 0.000 1.214 67 F HN -0.183 nan 8.300 nan 0.000 0.518 68 T N 3.819 118.451 114.554 0.130 0.000 2.949 68 T HA 0.412 4.761 4.350 -0.002 0.000 0.300 68 T C -0.550 174.281 174.700 0.219 0.000 0.988 68 T CA -0.393 61.803 62.100 0.160 0.000 0.993 68 T CB 1.359 70.253 68.868 0.043 0.000 0.984 68 T HN 0.450 nan 8.240 nan 0.000 0.442 69 I N 3.860 124.659 120.570 0.382 0.000 2.440 69 I HA 0.671 4.840 4.170 -0.002 0.000 0.294 69 I C 0.050 176.301 176.117 0.224 0.000 0.995 69 I CA 0.169 61.604 61.300 0.225 0.000 1.306 69 I CB 0.725 38.783 38.000 0.097 0.000 1.407 69 I HN 0.803 nan 8.210 nan 0.000 0.501 70 S N 7.038 122.892 115.700 0.257 0.000 2.625 70 S HA 0.723 5.192 4.470 -0.002 0.000 0.271 70 S C -1.056 173.758 174.600 0.357 0.000 1.161 70 S CA -1.054 57.300 58.200 0.256 0.000 0.820 70 S CB 2.120 65.434 63.200 0.190 0.000 1.137 70 S HN 0.850 nan 8.310 nan 0.000 0.470 71 R N 0.134 120.833 120.500 0.332 0.000 2.698 71 R HA 0.669 5.008 4.340 -0.002 0.000 0.275 71 R C -2.259 174.252 176.300 0.352 0.000 1.001 71 R CA -0.645 55.684 56.100 0.381 0.000 0.896 71 R CB 1.684 32.182 30.300 0.331 0.000 1.218 71 R HN 0.583 nan 8.270 nan 0.000 0.462 72 D N 1.772 122.390 120.400 0.362 0.000 2.461 72 D HA 0.223 4.862 4.640 -0.002 0.000 0.240 72 D C -0.306 176.114 176.300 0.200 0.000 1.094 72 D CA -0.558 53.599 54.000 0.261 0.000 0.868 72 D CB 1.184 42.163 40.800 0.297 0.000 1.062 72 D HN 0.536 nan 8.370 nan 0.000 0.530 73 N N 2.241 121.068 118.700 0.211 0.000 2.459 73 N HA -0.057 4.681 4.740 -0.002 0.000 0.181 73 N C 1.458 177.032 175.510 0.107 0.000 1.046 73 N CA 0.586 53.765 53.050 0.215 0.000 0.904 73 N CB 0.205 38.807 38.487 0.192 0.000 0.964 73 N HN 0.512 nan 8.380 nan 0.000 0.444 74 A N 0.965 123.829 122.820 0.073 0.000 1.855 74 A HA -0.088 4.231 4.320 -0.002 0.000 0.215 74 A C 2.122 179.702 177.584 -0.008 0.000 1.191 74 A CA 1.461 53.518 52.037 0.034 0.000 0.613 74 A CB -0.223 18.799 19.000 0.037 0.000 0.829 74 A HN 0.107 nan 8.150 nan 0.000 0.442 75 K N -0.624 119.761 120.400 -0.026 0.000 2.374 75 K HA 0.087 4.405 4.320 -0.002 0.000 0.196 75 K C -0.382 176.092 176.600 -0.211 0.000 1.023 75 K CA 0.231 56.468 56.287 -0.083 0.000 1.103 75 K CB -0.160 32.314 32.500 -0.044 0.000 0.848 75 K HN 0.379 nan 8.250 nan 0.000 0.528 76 N N 0.831 119.361 118.700 -0.283 0.000 2.681 76 N HA -0.207 4.532 4.740 -0.002 0.000 0.259 76 N C -1.380 173.556 175.510 -0.956 0.000 1.066 76 N CA 1.078 53.677 53.050 -0.751 0.000 0.717 76 N CB -1.242 36.843 38.487 -0.670 0.000 0.885 76 N HN 0.312 nan 8.380 nan 0.000 0.547 77 I N 0.235 120.410 120.570 -0.659 0.000 2.533 77 I HA 0.348 4.516 4.170 -0.002 0.000 0.290 77 I C -0.173 175.725 176.117 -0.366 0.000 1.056 77 I CA -0.993 59.972 61.300 -0.559 0.000 1.057 77 I CB 1.970 39.672 38.000 -0.496 0.000 1.240 77 I HN -0.027 nan 8.210 nan 0.000 0.423 78 L N 7.004 128.077 121.223 -0.249 0.000 2.295 78 L HA 0.528 4.867 4.340 -0.002 0.000 0.285 78 L C -1.329 175.534 176.870 -0.012 0.000 1.035 78 L CA 0.049 54.929 54.840 0.066 0.000 0.806 78 L CB 0.881 43.044 42.059 0.173 0.000 1.214 78 L HN 0.300 nan 8.230 nan 0.000 0.426 79 Y N 4.573 125.078 120.300 0.342 0.000 2.549 79 Y HA 0.685 5.234 4.550 -0.002 0.000 0.339 79 Y C -0.716 175.261 175.900 0.129 0.000 1.053 79 Y CA -0.845 57.386 58.100 0.219 0.000 1.105 79 Y CB 1.855 40.362 38.460 0.078 0.000 1.258 79 Y HN 0.430 nan 8.280 nan 0.000 0.478 80 L N 2.714 123.871 121.223 -0.110 0.000 2.529 80 L HA 0.407 4.745 4.340 -0.002 0.000 0.260 80 L C -1.118 175.494 176.870 -0.431 0.000 0.997 80 L CA -0.753 53.784 54.840 -0.505 0.000 0.885 80 L CB 1.244 42.436 42.059 -1.445 0.000 1.185 80 L HN 0.626 nan 8.230 nan 0.000 0.442 81 Q N 4.544 124.201 119.800 -0.237 0.000 2.324 81 Q HA 0.442 4.780 4.340 -0.002 0.000 0.257 81 Q C -1.074 174.749 176.000 -0.295 0.000 1.080 81 Q CA 0.652 56.322 55.803 -0.221 0.000 0.907 81 Q CB 0.546 29.216 28.738 -0.115 0.000 1.274 81 Q HN 0.637 nan 8.270 nan 0.000 0.434 82 M N 4.016 123.362 119.600 -0.424 0.000 2.129 82 M HA 0.433 4.912 4.480 -0.002 0.000 0.348 82 M C -0.639 175.573 176.300 -0.147 0.000 1.116 82 M CA -0.562 54.441 55.300 -0.496 0.000 1.022 82 M CB 1.155 33.218 32.600 -0.896 0.000 1.599 82 M HN 0.432 nan 8.290 nan 0.000 0.449 83 N N 0.564 119.299 118.700 0.059 0.000 2.328 83 N HA 0.431 5.170 4.740 -0.002 0.000 0.299 83 N C -0.478 175.080 175.510 0.081 0.000 1.179 83 N CA -0.501 52.571 53.050 0.036 0.000 0.793 83 N CB 1.898 40.391 38.487 0.009 0.000 1.366 83 N HN 0.671 nan 8.380 nan 0.000 0.493 84 S N -0.336 115.380 115.700 0.027 0.000 3.631 84 S HA -0.192 4.277 4.470 -0.002 0.000 0.366 84 S C 0.060 174.685 174.600 0.042 0.000 0.993 84 S CA 0.093 58.304 58.200 0.018 0.000 1.167 84 S CB -1.737 61.462 63.200 -0.001 0.000 0.909 84 S HN 0.431 nan 8.310 nan 0.000 0.478 85 L N 1.486 122.741 121.223 0.054 0.000 2.500 85 L HA 0.160 4.499 4.340 -0.002 0.000 0.272 85 L C 1.194 178.093 176.870 0.048 0.000 1.149 85 L CA 0.450 55.339 54.840 0.083 0.000 0.897 85 L CB 0.227 42.307 42.059 0.035 0.000 1.178 85 L HN 0.321 nan 8.230 nan 0.000 0.473 86 R N 4.491 125.024 120.500 0.054 0.000 2.549 86 R HA 0.265 4.604 4.340 -0.002 0.000 0.267 86 R C -1.565 174.761 176.300 0.042 0.000 1.045 86 R CA -1.700 54.417 56.100 0.030 0.000 1.115 86 R CB 0.311 30.616 30.300 0.009 0.000 1.121 86 R HN 0.299 nan 8.270 nan 0.000 0.543 87 P HA -0.172 nan 4.420 nan 0.000 0.218 87 P C 0.187 177.513 177.300 0.042 0.000 1.148 87 P CA 1.335 64.454 63.100 0.031 0.000 0.822 87 P CB 0.220 31.931 31.700 0.019 0.000 0.784 88 E N -0.587 119.635 120.200 0.037 0.000 2.265 88 E HA -0.158 4.191 4.350 -0.002 0.000 0.196 88 E C 1.227 177.868 176.600 0.067 0.000 0.996 88 E CA 0.857 57.280 56.400 0.038 0.000 0.832 88 E CB -0.518 29.194 29.700 0.020 0.000 0.756 88 E HN 0.351 nan 8.360 nan 0.000 0.491 89 D N 0.445 120.911 120.400 0.110 0.000 2.347 89 D HA -0.044 4.594 4.640 -0.002 0.000 0.215 89 D C 0.132 176.578 176.300 0.243 0.000 0.976 89 D CA 0.550 54.684 54.000 0.223 0.000 0.884 89 D CB -0.118 40.877 40.800 0.325 0.000 0.915 89 D HN 0.006 nan 8.370 nan 0.000 0.526 90 T N 1.669 116.308 114.554 0.142 0.000 2.758 90 T HA 0.351 4.699 4.350 -0.002 0.000 0.281 90 T C 0.235 174.992 174.700 0.094 0.000 0.963 90 T CA 0.139 62.310 62.100 0.120 0.000 1.201 90 T CB 0.334 69.241 68.868 0.064 0.000 0.906 90 T HN 0.147 nan 8.240 nan 0.000 0.528 91 A N 3.291 126.183 122.820 0.121 0.000 2.540 91 A HA 0.625 4.943 4.320 -0.002 0.000 0.291 91 A C -0.983 176.588 177.584 -0.021 0.000 1.083 91 A CA -0.828 51.193 52.037 -0.028 0.000 0.650 91 A CB 1.015 19.872 19.000 -0.237 0.000 1.292 91 A HN 0.506 nan 8.150 nan 0.000 0.435 92 V N 1.515 121.357 119.914 -0.119 0.000 2.389 92 V HA 0.289 4.408 4.120 -0.002 0.000 0.264 92 V C -1.054 174.780 176.094 -0.433 0.000 1.049 92 V CA 0.062 62.228 62.300 -0.224 0.000 0.932 92 V CB -0.405 31.269 31.823 -0.248 0.000 1.011 92 V HN 0.603 nan 8.190 nan 0.000 0.475 93 Y N 4.962 125.065 120.300 -0.329 0.000 2.383 93 Y HA 0.491 5.039 4.550 -0.002 0.000 0.344 93 Y C 0.017 175.798 175.900 -0.198 0.000 0.986 93 Y CA -0.276 57.722 58.100 -0.171 0.000 1.175 93 Y CB 0.568 38.961 38.460 -0.113 0.000 1.152 93 Y HN 0.537 nan 8.280 nan 0.000 0.511 94 Y N 1.572 121.966 120.300 0.158 0.000 2.420 94 Y HA 0.472 5.020 4.550 -0.002 0.000 0.334 94 Y C 0.034 175.887 175.900 -0.079 0.000 1.094 94 Y CA -1.174 56.947 58.100 0.036 0.000 1.126 94 Y CB 1.296 39.697 38.460 -0.099 0.000 1.217 94 Y HN 0.565 nan 8.280 nan 0.000 0.462 95 c N 2.949 121.450 118.600 -0.165 0.000 2.303 95 c HA 0.958 5.527 4.570 -0.002 0.000 0.326 95 c C -0.225 173.661 174.090 -0.340 0.000 1.285 95 c CA -0.183 55.749 56.329 -0.662 0.000 1.675 95 c CB -1.308 40.699 42.510 -0.838 0.000 2.289 95 c HN 0.913 nan 8.230 nan 0.000 0.512 96 A N 5.414 128.029 122.820 -0.341 0.000 2.594 96 A HA 0.744 5.062 4.320 -0.002 0.000 0.291 96 A C -1.167 176.328 177.584 -0.148 0.000 1.105 96 A CA -0.747 51.188 52.037 -0.171 0.000 0.694 96 A CB 1.020 20.005 19.000 -0.025 0.000 1.291 96 A HN 0.862 nan 8.150 nan 0.000 0.410 97 K N -0.027 120.213 120.400 -0.267 0.000 2.237 97 K HA 0.265 4.584 4.320 -0.002 0.000 0.270 97 K C -1.195 175.432 176.600 0.045 0.000 1.015 97 K CA 0.074 56.179 56.287 -0.304 0.000 0.949 97 K CB 0.888 32.827 32.500 -0.936 0.000 0.976 97 K HN 0.595 nan 8.250 nan 0.000 0.472 98 W N 3.714 125.071 121.300 0.095 0.000 2.632 98 W HA 0.282 4.941 4.660 -0.002 0.000 0.328 98 W C -0.400 176.307 176.519 0.312 0.000 1.044 98 W CA -0.940 56.563 57.345 0.264 0.000 1.225 98 W CB 0.618 30.223 29.460 0.242 0.000 1.396 98 W HN 0.505 nan 8.180 nan 0.000 0.499 99 L N 5.946 127.252 121.223 0.138 0.000 2.607 99 L HA 0.355 4.693 4.340 -0.002 0.000 0.228 99 L C 1.239 177.812 176.870 -0.496 0.000 1.123 99 L CA 0.597 55.367 54.840 -0.116 0.000 0.890 99 L CB -0.801 41.235 42.059 -0.038 0.000 1.103 99 L HN 0.769 nan 8.230 nan 0.000 0.468 100 G N -0.722 107.344 108.800 -1.223 0.000 2.757 100 G HA2 0.109 4.068 3.960 -0.002 0.000 0.638 100 G HA3 0.109 4.068 3.960 -0.002 0.000 0.638 100 G C 0.424 174.970 174.900 -0.590 0.000 1.344 100 G CA -0.517 43.851 45.100 -1.220 0.000 0.855 100 G HN 0.605 nan 8.290 nan 0.000 0.537 101 G N -0.311 108.295 108.800 -0.324 0.000 2.622 101 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.307 101 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.307 101 G C 0.783 175.512 174.900 -0.284 0.000 1.226 101 G CA 1.394 46.379 45.100 -0.192 0.000 0.997 101 G HN 1.611 nan 8.290 nan 0.000 0.551 102 R N 0.960 121.240 120.500 -0.367 0.000 2.629 102 R HA 0.245 4.584 4.340 -0.002 0.000 0.408 102 R C -0.962 175.307 176.300 -0.052 0.000 1.057 102 R CA -0.263 55.375 56.100 -0.770 0.000 1.119 102 R CB 0.618 30.647 30.300 -0.451 0.000 1.403 102 R HN 0.442 nan 8.270 nan 0.000 0.576 103 D N 0.712 121.190 120.400 0.130 0.000 2.192 103 D HA 0.244 4.883 4.640 -0.002 0.000 0.246 103 D C -0.272 176.306 176.300 0.465 0.000 1.042 103 D CA -0.243 53.849 54.000 0.153 0.000 0.847 103 D CB 1.298 42.058 40.800 -0.067 0.000 1.186 103 D HN 0.051 nan 8.370 nan 0.000 0.461 104 W N 1.486 122.976 121.300 0.317 0.000 2.967 104 W HA 0.704 5.363 4.660 -0.002 0.000 0.342 104 W C -1.344 175.380 176.519 0.341 0.000 1.162 104 W CA -1.199 56.361 57.345 0.358 0.000 1.085 104 W CB 0.594 30.222 29.460 0.280 0.000 1.460 104 W HN 0.459 nan 8.180 nan 0.000 0.584 105 Y N -2.650 117.828 120.300 0.296 0.000 2.713 105 Y HA 0.383 4.932 4.550 -0.002 0.000 0.335 105 Y C -0.500 175.483 175.900 0.138 0.000 1.222 105 Y CA -1.557 56.617 58.100 0.122 0.000 1.061 105 Y CB 0.705 39.173 38.460 0.014 0.000 1.314 105 Y HN 0.609 nan 8.280 nan 0.000 0.453 106 D N 0.841 121.287 120.400 0.077 0.000 2.737 106 D HA -0.217 4.422 4.640 -0.002 0.000 0.238 106 D C -0.213 176.054 176.300 -0.056 0.000 1.157 106 D CA 1.048 55.017 54.000 -0.052 0.000 0.694 106 D CB -0.325 40.343 40.800 -0.221 0.000 1.021 106 D HN 0.768 nan 8.370 nan 0.000 0.420 107 R N 0.267 120.802 120.500 0.059 0.000 2.590 107 R HA 0.395 4.734 4.340 -0.002 0.000 0.274 107 R C 1.124 177.442 176.300 0.031 0.000 1.061 107 R CA 0.286 56.416 56.100 0.051 0.000 1.081 107 R CB 0.498 30.846 30.300 0.079 0.000 0.984 107 R HN 0.197 nan 8.270 nan 0.000 0.448 108 G N 1.308 110.133 108.800 0.041 0.000 2.588 108 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.278 108 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.278 108 G C 0.284 175.292 174.900 0.181 0.000 1.307 108 G CA -0.409 44.733 45.100 0.070 0.000 1.016 108 G HN 0.647 nan 8.290 nan 0.000 0.503 109 Q N -0.369 119.515 119.800 0.139 0.000 2.137 109 Q HA 0.186 4.525 4.340 -0.002 0.000 0.198 109 Q C 1.373 177.483 176.000 0.184 0.000 0.960 109 Q CA 1.167 57.069 55.803 0.165 0.000 0.847 109 Q CB -0.378 28.410 28.738 0.084 0.000 0.915 109 Q HN 1.225 nan 8.270 nan 0.000 0.448 110 G N -0.011 108.825 108.800 0.060 0.000 2.619 110 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.686 110 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.686 110 G C -0.945 173.879 174.900 -0.126 0.000 1.256 110 G CA -0.215 44.776 45.100 -0.182 0.000 0.826 110 G HN 0.169 nan 8.290 nan 0.000 0.619 111 T N -0.644 113.830 114.554 -0.133 0.000 2.893 111 T HA 0.586 4.935 4.350 -0.002 0.000 0.293 111 T C -0.308 174.350 174.700 -0.069 0.000 1.027 111 T CA -0.201 61.857 62.100 -0.070 0.000 0.988 111 T CB 1.769 70.620 68.868 -0.029 0.000 1.043 111 T HN 0.994 nan 8.240 nan 0.000 0.461 112 Q N 3.081 122.851 119.800 -0.051 0.000 2.294 112 Q HA 0.536 4.874 4.340 -0.002 0.000 0.257 112 Q C -1.322 174.670 176.000 -0.014 0.000 0.955 112 Q CA -0.178 55.611 55.803 -0.023 0.000 0.936 112 Q CB 0.635 29.360 28.738 -0.021 0.000 1.188 112 Q HN 0.478 nan 8.270 nan 0.000 0.420 113 V N 4.682 124.618 119.914 0.037 0.000 2.417 113 V HA 0.610 4.728 4.120 -0.002 0.000 0.291 113 V C -0.414 175.704 176.094 0.039 0.000 1.024 113 V CA -0.537 61.756 62.300 -0.011 0.000 0.861 113 V CB 1.960 33.699 31.823 -0.140 0.000 0.985 113 V HN 0.902 nan 8.190 nan 0.000 0.436 114 T N 3.978 118.533 114.554 0.002 0.000 2.893 114 T HA 0.745 5.094 4.350 -0.002 0.000 0.293 114 T C -1.072 173.631 174.700 0.005 0.000 1.027 114 T CA -0.548 61.561 62.100 0.015 0.000 0.988 114 T CB 1.937 70.808 68.868 0.005 0.000 1.043 114 T HN 0.629 nan 8.240 nan 0.000 0.461 115 V N 2.202 122.126 119.914 0.016 0.000 3.023 115 V HA 0.857 4.976 4.120 -0.002 0.000 0.294 115 V C -1.407 174.696 176.094 0.015 0.000 1.324 115 V CA -0.049 62.257 62.300 0.010 0.000 0.979 115 V CB 2.008 33.837 31.823 0.010 0.000 1.093 115 V HN 1.275 nan 8.190 nan 0.000 0.434 116 S N 0.000 115.705 115.700 0.009 0.000 2.498 116 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 116 S CA 0.000 58.206 58.200 0.009 0.000 1.107 116 S CB 0.000 63.206 63.200 0.010 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517