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_F DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQPGGSLRLS cAASGFAFSG YAMSWVRQAP GKGLEWVSGI DATA SEQUENCE NRDGSTSYTA PVKGRFTISR DNAKNILYLQ MNSLRPEDTA VYYcAKWLGG DATA SEQUENCE RDWYDRGQGT QVTV 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 0.000 176.116 176.094 0.037 0.000 1.182 2 V CA 0.000 62.316 62.300 0.026 0.000 1.235 2 V CB 0.000 31.837 31.823 0.023 0.000 1.184 3 Q N 0.304 120.139 119.800 0.057 0.000 2.117 3 Q HA -0.282 4.056 4.340 -0.003 0.000 0.177 3 Q C 0.314 176.377 176.000 0.104 0.000 2.920 3 Q CA 2.584 58.460 55.803 0.122 0.000 0.193 3 Q CB -0.864 27.939 28.738 0.108 0.000 0.212 3 Q HN 0.709 nan 8.270 nan 0.000 0.373 4 L N 1.584 122.837 121.223 0.049 0.000 2.401 4 L HA 0.434 4.773 4.340 -0.003 0.000 0.263 4 L C -0.545 176.321 176.870 -0.007 0.000 1.004 4 L CA -0.419 54.425 54.840 0.007 0.000 0.881 4 L CB 1.531 43.581 42.059 -0.014 0.000 1.219 4 L HN 0.139 nan 8.230 nan 0.000 0.441 5 Q N 2.272 122.060 119.800 -0.020 0.000 2.307 5 Q HA 0.406 4.744 4.340 -0.003 0.000 0.262 5 Q C -0.675 175.320 176.000 -0.009 0.000 0.961 5 Q CA -0.281 55.519 55.803 -0.006 0.000 0.882 5 Q CB 1.608 30.341 28.738 -0.008 0.000 1.264 5 Q HN 0.429 nan 8.270 nan 0.000 0.446 6 E N 0.838 121.054 120.200 0.027 0.000 2.292 6 E HA 0.736 5.085 4.350 -0.003 0.000 0.258 6 E C -0.688 175.949 176.600 0.062 0.000 1.115 6 E CA -0.450 55.998 56.400 0.080 0.000 0.929 6 E CB 1.420 31.218 29.700 0.162 0.000 1.161 6 E HN 0.553 nan 8.360 nan 0.000 0.453 7 S N -1.303 114.446 115.700 0.082 0.000 2.656 7 S HA 0.621 5.089 4.470 -0.003 0.000 0.273 7 S C -0.497 174.109 174.600 0.010 0.000 1.168 7 S CA -0.377 57.843 58.200 0.033 0.000 0.817 7 S CB 1.762 64.973 63.200 0.018 0.000 1.146 7 S HN 0.904 nan 8.310 nan 0.000 0.475 8 G N 0.477 109.265 108.800 -0.020 0.000 2.248 8 G HA2 -0.088 3.870 3.960 -0.003 0.000 0.263 8 G HA3 -0.088 3.870 3.960 -0.003 0.000 0.263 8 G C 0.476 175.322 174.900 -0.089 0.000 1.082 8 G CA 0.389 45.454 45.100 -0.058 0.000 0.863 8 G HN 1.016 nan 8.290 nan 0.000 0.495 9 G N -0.158 108.605 108.800 -0.060 0.000 3.048 9 G HA2 0.728 4.686 3.960 -0.003 0.000 0.151 9 G HA3 0.728 4.686 3.960 -0.003 0.000 0.151 9 G C 1.438 176.298 174.900 -0.067 0.000 1.803 9 G CA 1.494 46.556 45.100 -0.063 0.000 1.047 9 G HN 2.192 nan 8.290 nan 0.000 0.513 10 G N -1.622 107.151 108.800 -0.045 0.000 2.796 10 G HA2 0.272 4.230 3.960 -0.003 0.000 0.226 10 G HA3 0.272 4.230 3.960 -0.003 0.000 0.226 10 G C -0.346 174.528 174.900 -0.044 0.000 1.381 10 G CA 0.171 45.246 45.100 -0.041 0.000 0.867 10 G HN 1.793 nan 8.290 nan 0.000 0.552 11 L N -1.762 119.438 121.223 -0.038 0.000 2.346 11 L HA 0.963 5.301 4.340 -0.003 0.000 0.274 11 L C 0.368 177.212 176.870 -0.043 0.000 1.007 11 L CA -0.893 53.926 54.840 -0.035 0.000 0.818 11 L CB 2.003 44.049 42.059 -0.022 0.000 1.284 11 L HN 1.850 nan 8.230 nan 0.000 0.424 12 V N -0.307 119.579 119.914 -0.046 0.000 3.007 12 V HA 0.667 4.786 4.120 -0.003 0.000 0.311 12 V C -0.344 175.727 176.094 -0.038 0.000 1.120 12 V CA -0.695 61.575 62.300 -0.050 0.000 0.980 12 V CB 1.595 33.375 31.823 -0.072 0.000 1.033 12 V HN 0.902 nan 8.190 nan 0.000 0.429 13 Q N 2.263 122.042 119.800 -0.035 0.000 2.354 13 Q HA 0.496 4.834 4.340 -0.003 0.000 0.244 13 Q C -2.539 173.445 176.000 -0.027 0.000 0.969 13 Q CA -1.292 54.495 55.803 -0.027 0.000 0.885 13 Q CB 0.570 29.293 28.738 -0.025 0.000 1.241 13 Q HN 0.660 nan 8.270 nan 0.000 0.461 14 P HA 0.064 nan 4.420 nan 0.000 0.264 14 P C 0.230 177.519 177.300 -0.018 0.000 1.193 14 P CA 1.100 64.192 63.100 -0.013 0.000 0.763 14 P CB 0.522 32.218 31.700 -0.007 0.000 0.810 15 G N 1.885 110.674 108.800 -0.020 0.000 2.195 15 G HA2 -0.158 3.801 3.960 -0.003 0.000 0.246 15 G HA3 -0.158 3.801 3.960 -0.003 0.000 0.246 15 G C 0.621 175.496 174.900 -0.042 0.000 0.984 15 G CA -0.182 44.903 45.100 -0.025 0.000 0.633 15 G HN 0.890 nan 8.290 nan 0.000 0.525 16 G N -0.234 108.536 108.800 -0.050 0.000 2.616 16 G HA2 0.565 4.523 3.960 -0.003 0.000 0.268 16 G HA3 0.565 4.523 3.960 -0.003 0.000 0.268 16 G C 0.104 174.946 174.900 -0.097 0.000 1.213 16 G CA 0.788 45.848 45.100 -0.068 0.000 0.926 16 G HN 0.774 nan 8.290 nan 0.000 0.523 17 S N -1.348 114.284 115.700 -0.115 0.000 2.664 17 S HA 0.738 5.207 4.470 -0.003 0.000 0.304 17 S C -1.018 173.473 174.600 -0.182 0.000 1.099 17 S CA -0.389 57.715 58.200 -0.161 0.000 1.003 17 S CB 1.646 64.757 63.200 -0.149 0.000 1.092 17 S HN 0.589 nan 8.310 nan 0.000 0.525 18 L N 1.585 122.659 121.223 -0.248 0.000 2.545 18 L HA 0.535 4.873 4.340 -0.003 0.000 0.258 18 L C -1.231 175.455 176.870 -0.308 0.000 0.942 18 L CA -0.251 54.437 54.840 -0.254 0.000 0.855 18 L CB 1.930 43.826 42.059 -0.271 0.000 1.374 18 L HN 0.672 nan 8.230 nan 0.000 0.411 19 R N 4.267 124.625 120.500 -0.236 0.000 2.320 19 R HA 0.646 4.984 4.340 -0.003 0.000 0.319 19 R C -1.385 174.808 176.300 -0.177 0.000 0.969 19 R CA -0.604 55.368 56.100 -0.212 0.000 0.857 19 R CB 0.724 30.947 30.300 -0.128 0.000 1.160 19 R HN 0.718 nan 8.270 nan 0.000 0.491 20 L N 2.235 123.281 121.223 -0.295 0.000 2.417 20 L HA 0.331 4.669 4.340 -0.003 0.000 0.268 20 L C 0.232 177.103 176.870 0.003 0.000 1.158 20 L CA -0.029 54.661 54.840 -0.250 0.000 0.819 20 L CB 1.614 43.291 42.059 -0.637 0.000 1.112 20 L HN 0.579 nan 8.230 nan 0.000 0.458 21 S N 0.379 116.157 115.700 0.129 0.000 2.634 21 S HA 0.544 5.012 4.470 -0.003 0.000 0.296 21 S C -1.315 173.391 174.600 0.178 0.000 1.104 21 S CA -0.544 57.728 58.200 0.121 0.000 0.920 21 S CB 2.121 65.338 63.200 0.028 0.000 1.111 21 S HN 0.686 nan 8.310 nan 0.000 0.493 22 c N 2.766 121.357 118.600 -0.015 0.000 2.522 22 c HA 0.747 5.316 4.570 -0.003 0.000 0.344 22 c C 0.036 174.000 174.090 -0.210 0.000 1.104 22 c CA -0.560 55.715 56.329 -0.090 0.000 1.317 22 c CB -0.851 41.531 42.510 -0.213 0.000 1.896 22 c HN 0.957 nan 8.230 nan 0.000 0.443 23 A N 4.741 127.462 122.820 -0.164 0.000 2.395 23 A HA 0.632 4.950 4.320 -0.003 0.000 0.286 23 A C 0.541 177.994 177.584 -0.217 0.000 1.193 23 A CA 0.371 52.287 52.037 -0.202 0.000 0.852 23 A CB 0.062 18.986 19.000 -0.128 0.000 1.118 23 A HN 1.632 nan 8.150 nan 0.000 0.524 24 A N 3.165 125.761 122.820 -0.373 0.000 2.310 24 A HA 0.786 5.104 4.320 -0.003 0.000 0.299 24 A C 0.410 177.791 177.584 -0.337 0.000 1.147 24 A CA 0.231 52.047 52.037 -0.369 0.000 0.818 24 A CB 0.418 18.963 19.000 -0.757 0.000 1.096 24 A HN 2.083 nan 8.150 nan 0.000 0.495 25 S N 0.101 115.674 115.700 -0.211 0.000 2.552 25 S HA 0.649 5.117 4.470 -0.003 0.000 0.272 25 S C 0.310 174.899 174.600 -0.019 0.000 1.150 25 S CA 0.187 58.293 58.200 -0.156 0.000 0.849 25 S CB 0.933 64.084 63.200 -0.081 0.000 1.113 25 S HN 2.619 nan 8.310 nan 0.000 0.458 26 G N 0.397 109.185 108.800 -0.020 0.000 2.159 26 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.256 26 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.256 26 G C -0.193 174.831 174.900 0.206 0.000 0.977 26 G CA 0.825 45.980 45.100 0.092 0.000 0.652 26 G HN 2.100 nan 8.290 nan 0.000 0.531 27 F N -3.403 116.523 119.950 -0.041 0.000 2.741 27 F HA 0.786 5.312 4.527 -0.003 0.000 0.313 27 F C -0.065 175.732 175.800 -0.006 0.000 1.153 27 F CA -1.485 56.481 58.000 -0.055 0.000 0.931 27 F CB 0.819 39.696 39.000 -0.205 0.000 1.335 27 F HN 0.676 nan 8.300 nan 0.000 0.460 28 A N 2.088 125.004 122.820 0.160 0.000 3.030 28 A HA 0.223 4.541 4.320 -0.003 0.000 0.273 28 A C 0.869 178.547 177.584 0.157 0.000 1.841 28 A CA -0.213 51.914 52.037 0.151 0.000 1.479 28 A CB -1.795 17.372 19.000 0.279 0.000 1.048 28 A HN 0.876 nan 8.150 nan 0.000 0.612 29 F N 2.084 121.796 119.950 -0.396 0.000 2.115 29 F HA -0.297 4.228 4.527 -0.003 0.000 0.300 29 F C 2.297 178.139 175.800 0.071 0.000 1.092 29 F CA 2.655 60.447 58.000 -0.346 0.000 1.245 29 F CB -0.207 38.504 39.000 -0.480 0.000 0.995 29 F HN 0.441 nan 8.300 nan 0.000 0.481 30 S N -0.153 115.594 115.700 0.078 0.000 2.399 30 S HA -0.121 4.347 4.470 -0.003 0.000 0.231 30 S C 2.111 176.727 174.600 0.027 0.000 1.022 30 S CA 1.099 59.315 58.200 0.026 0.000 0.983 30 S CB -1.075 62.187 63.200 0.103 0.000 0.803 30 S HN 0.603 nan 8.310 nan 0.000 0.480 31 G N -0.759 108.123 108.800 0.135 0.000 2.985 31 G HA2 0.185 4.143 3.960 -0.003 0.000 0.209 31 G HA3 0.185 4.143 3.960 -0.003 0.000 0.209 31 G C -0.028 174.932 174.900 0.100 0.000 1.165 31 G CA -0.194 44.977 45.100 0.119 0.000 0.776 31 G HN 0.407 nan 8.290 nan 0.000 0.541 32 Y N 0.142 120.443 120.300 0.001 0.000 2.387 32 Y HA 0.552 5.100 4.550 -0.003 0.000 0.330 32 Y C 0.552 176.451 175.900 -0.001 0.000 1.133 32 Y CA -1.023 57.105 58.100 0.048 0.000 1.152 32 Y CB 1.800 40.362 38.460 0.171 0.000 1.215 32 Y HN 0.082 nan 8.280 nan 0.000 0.466 33 A N 4.904 127.845 122.820 0.202 0.000 2.328 33 A HA 0.611 4.929 4.320 -0.003 0.000 0.284 33 A C -0.487 177.327 177.584 0.384 0.000 1.160 33 A CA -0.468 51.745 52.037 0.295 0.000 0.818 33 A CB 0.136 19.304 19.000 0.280 0.000 1.087 33 A HN 0.631 nan 8.150 nan 0.000 0.504 34 M N 1.588 121.376 119.600 0.313 0.000 2.664 34 M HA 0.601 5.079 4.480 -0.003 0.000 0.314 34 M C 0.144 176.484 176.300 0.068 0.000 1.200 34 M CA -0.359 55.044 55.300 0.172 0.000 0.916 34 M CB 1.732 34.358 32.600 0.042 0.000 1.717 34 M HN 0.940 nan 8.290 nan 0.000 0.470 35 S N -0.409 115.244 115.700 -0.080 0.000 2.607 35 S HA 0.774 5.242 4.470 -0.003 0.000 0.273 35 S C -2.111 172.275 174.600 -0.356 0.000 1.148 35 S CA -0.869 57.188 58.200 -0.239 0.000 0.833 35 S CB 1.634 64.775 63.200 -0.099 0.000 1.130 35 S HN 0.680 nan 8.310 nan 0.000 0.470 36 W N 0.590 121.716 121.300 -0.290 0.000 2.632 36 W HA 0.723 5.382 4.660 -0.003 0.000 0.328 36 W C -0.980 175.316 176.519 -0.372 0.000 1.044 36 W CA -0.505 56.709 57.345 -0.218 0.000 1.225 36 W CB 2.118 31.511 29.460 -0.111 0.000 1.396 36 W HN 0.630 nan 8.180 nan 0.000 0.499 37 V N 3.770 123.653 119.914 -0.051 0.000 2.876 37 V HA 0.636 4.754 4.120 -0.003 0.000 0.312 37 V C -0.337 175.685 176.094 -0.119 0.000 1.085 37 V CA -1.334 60.786 62.300 -0.300 0.000 0.945 37 V CB 1.987 33.334 31.823 -0.794 0.000 1.017 37 V HN 0.594 nan 8.190 nan 0.000 0.428 38 R N 2.611 122.966 120.500 -0.241 0.000 2.837 38 R HA 0.728 5.066 4.340 -0.003 0.000 0.271 38 R C -1.272 174.946 176.300 -0.137 0.000 0.993 38 R CA -0.873 55.027 56.100 -0.334 0.000 0.931 38 R CB 2.353 32.143 30.300 -0.850 0.000 1.206 38 R HN 0.569 nan 8.270 nan 0.000 0.474 39 Q N 2.133 121.896 119.800 -0.061 0.000 2.464 39 Q HA 0.356 4.694 4.340 -0.003 0.000 0.256 39 Q C -1.312 174.669 176.000 -0.032 0.000 1.020 39 Q CA -0.354 55.467 55.803 0.030 0.000 0.716 39 Q CB 1.911 30.774 28.738 0.208 0.000 1.230 39 Q HN 0.819 nan 8.270 nan 0.000 0.494 40 A N 5.453 128.240 122.820 -0.054 0.000 2.386 40 A HA 0.566 4.884 4.320 -0.003 0.000 0.248 40 A C -2.204 175.382 177.584 0.003 0.000 1.082 40 A CA -1.044 50.973 52.037 -0.034 0.000 0.789 40 A CB -0.078 18.901 19.000 -0.035 0.000 1.025 40 A HN 0.537 nan 8.150 nan 0.000 0.490 41 P HA 0.218 nan 4.420 nan 0.000 0.267 41 P C 0.746 178.058 177.300 0.020 0.000 1.205 41 P CA 1.489 64.601 63.100 0.020 0.000 0.765 41 P CB 0.743 32.454 31.700 0.019 0.000 0.828 42 G N 1.988 110.802 108.800 0.025 0.000 2.143 42 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.249 42 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.249 42 G C -0.018 174.898 174.900 0.026 0.000 0.981 42 G CA 0.001 45.116 45.100 0.024 0.000 0.665 42 G HN 0.602 nan 8.290 nan 0.000 0.528 43 K N -0.497 119.920 120.400 0.029 0.000 2.482 43 K HA 0.621 4.939 4.320 -0.003 0.000 0.257 43 K C 0.763 177.391 176.600 0.047 0.000 0.969 43 K CA -0.487 55.821 56.287 0.035 0.000 0.842 43 K CB 1.916 34.432 32.500 0.026 0.000 1.359 43 K HN 0.267 nan 8.250 nan 0.000 0.441 44 G N 0.628 109.464 108.800 0.060 0.000 2.588 44 G HA2 0.220 4.178 3.960 -0.003 0.000 0.278 44 G HA3 0.220 4.178 3.960 -0.003 0.000 0.278 44 G C -0.291 174.665 174.900 0.094 0.000 1.307 44 G CA -0.666 44.483 45.100 0.081 0.000 1.016 44 G HN 0.239 nan 8.290 nan 0.000 0.503 45 L N 0.420 121.724 121.223 0.134 0.000 2.453 45 L HA 0.274 4.612 4.340 -0.003 0.000 0.272 45 L C 0.458 177.432 176.870 0.174 0.000 1.182 45 L CA 0.701 55.615 54.840 0.124 0.000 0.858 45 L CB 0.858 43.038 42.059 0.202 0.000 1.120 45 L HN 0.658 nan 8.230 nan 0.000 0.474 46 E N 2.944 123.154 120.200 0.017 0.000 2.272 46 E HA 0.135 4.483 4.350 -0.003 0.000 0.269 46 E C -1.481 175.100 176.600 -0.033 0.000 0.877 46 E CA -0.803 55.648 56.400 0.084 0.000 0.755 46 E CB 1.568 31.300 29.700 0.053 0.000 1.192 46 E HN 0.479 nan 8.360 nan 0.000 0.422 47 W N 5.286 126.564 121.300 -0.036 0.000 2.253 47 W HA 0.181 4.840 4.660 -0.003 0.000 0.322 47 W C -0.258 176.235 176.519 -0.043 0.000 1.342 47 W CA 0.018 57.327 57.345 -0.059 0.000 1.218 47 W CB 0.894 30.480 29.460 0.209 0.000 1.205 47 W HN 0.380 nan 8.180 nan 0.000 0.551 48 V N 3.742 123.236 119.914 -0.699 0.000 2.602 48 V HA 0.138 4.256 4.120 -0.003 0.000 0.235 48 V C 0.514 175.948 176.094 -1.100 0.000 1.087 48 V CA 1.083 63.003 62.300 -0.633 0.000 1.117 48 V CB 0.167 31.802 31.823 -0.313 0.000 0.820 48 V HN 0.562 nan 8.190 nan 0.000 0.490 49 S N -1.708 113.197 115.700 -1.325 0.000 2.625 49 S HA 0.755 5.223 4.470 -0.003 0.000 0.271 49 S C -0.853 173.121 174.600 -1.042 0.000 1.161 49 S CA 0.102 57.595 58.200 -1.179 0.000 0.820 49 S CB 1.812 64.781 63.200 -0.385 0.000 1.137 49 S HN 0.679 nan 8.310 nan 0.000 0.470 50 G N 1.018 109.341 108.800 -0.796 0.000 2.733 50 G HA2 0.654 4.613 3.960 -0.003 0.000 0.297 50 G HA3 0.654 4.613 3.960 -0.003 0.000 0.297 50 G C -2.019 172.477 174.900 -0.673 0.000 1.422 50 G CA -0.508 43.977 45.100 -1.025 0.000 0.942 50 G HN 0.842 nan 8.290 nan 0.000 0.510 51 I N 1.068 121.470 120.570 -0.279 0.000 2.466 51 I HA 0.390 4.558 4.170 -0.003 0.000 0.289 51 I C -0.477 175.852 176.117 0.353 0.000 1.026 51 I CA -0.953 60.392 61.300 0.074 0.000 1.078 51 I CB 1.705 39.756 38.000 0.086 0.000 1.249 51 I HN 0.548 nan 8.210 nan 0.000 0.429 52 N N 5.086 124.023 118.700 0.395 0.000 2.381 52 N HA 0.225 4.963 4.740 -0.003 0.000 0.254 52 N C 1.046 176.656 175.510 0.167 0.000 1.264 52 N CA -0.525 52.718 53.050 0.321 0.000 0.942 52 N CB 0.590 39.219 38.487 0.236 0.000 1.190 52 N HN 0.545 nan 8.380 nan 0.000 0.495 53 R N 0.457 121.020 120.500 0.104 0.000 2.120 53 R HA -0.144 4.194 4.340 -0.003 0.000 0.234 53 R C 0.532 176.865 176.300 0.055 0.000 1.123 53 R CA 1.677 57.808 56.100 0.052 0.000 0.975 53 R CB -0.419 29.896 30.300 0.025 0.000 0.866 53 R HN 0.691 nan 8.270 nan 0.000 0.446 54 D N -0.399 120.040 120.400 0.065 0.000 2.277 54 D HA -0.006 4.633 4.640 -0.003 0.000 0.208 54 D C 1.330 177.676 176.300 0.077 0.000 0.962 54 D CA 1.317 55.354 54.000 0.062 0.000 0.865 54 D CB 0.238 41.071 40.800 0.054 0.000 0.939 54 D HN 0.491 nan 8.370 nan 0.000 0.510 55 G N -0.455 108.404 108.800 0.098 0.000 2.336 55 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.194 55 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.194 55 G C 0.238 175.211 174.900 0.122 0.000 0.999 55 G CA 0.107 45.272 45.100 0.108 0.000 0.669 55 G HN 0.360 nan 8.290 nan 0.000 0.482 56 S N 1.602 117.379 115.700 0.129 0.000 2.558 56 S HA 0.510 4.978 4.470 -0.003 0.000 0.288 56 S C 0.749 175.445 174.600 0.161 0.000 1.318 56 S CA 0.949 59.235 58.200 0.142 0.000 1.056 56 S CB 1.016 64.302 63.200 0.144 0.000 0.853 56 S HN 1.244 nan 8.310 nan 0.000 0.505 57 T N -0.421 114.209 114.554 0.126 0.000 2.940 57 T HA 0.824 5.172 4.350 -0.003 0.000 0.288 57 T C -0.633 174.045 174.700 -0.035 0.000 1.045 57 T CA -0.873 61.225 62.100 -0.002 0.000 1.018 57 T CB 1.639 70.486 68.868 -0.035 0.000 1.151 57 T HN 0.629 nan 8.240 nan 0.000 0.529 58 S N 0.148 115.657 115.700 -0.318 0.000 2.533 58 S HA 0.700 5.168 4.470 -0.003 0.000 0.271 58 S C -1.980 172.352 174.600 -0.447 0.000 1.143 58 S CA -0.952 57.186 58.200 -0.103 0.000 0.891 58 S CB 0.870 64.262 63.200 0.320 0.000 1.105 58 S HN 0.796 nan 8.310 nan 0.000 0.468 59 Y N 0.484 120.905 120.300 0.203 0.000 2.524 59 Y HA 0.615 5.163 4.550 -0.003 0.000 0.347 59 Y C 0.711 176.697 175.900 0.145 0.000 1.005 59 Y CA -0.806 57.313 58.100 0.031 0.000 1.025 59 Y CB 1.961 40.422 38.460 0.001 0.000 1.275 59 Y HN 0.896 nan 8.280 nan 0.000 0.460 60 T N -1.461 113.206 114.554 0.188 0.000 2.918 60 T HA 0.418 4.766 4.350 -0.003 0.000 0.302 60 T C 1.241 176.012 174.700 0.119 0.000 1.045 60 T CA -0.084 62.141 62.100 0.208 0.000 1.114 60 T CB 1.487 70.429 68.868 0.124 0.000 0.965 60 T HN 0.872 nan 8.240 nan 0.000 0.540 61 A N 3.313 126.202 122.820 0.114 0.000 1.873 61 A HA -0.010 4.308 4.320 -0.003 0.000 0.218 61 A C 0.073 177.666 177.584 0.015 0.000 1.193 61 A CA 1.469 53.547 52.037 0.068 0.000 0.629 61 A CB -2.165 16.874 19.000 0.066 0.000 0.826 61 A HN 0.774 nan 8.150 nan 0.000 0.447 62 P HA -0.094 nan 4.420 nan 0.000 0.216 62 P C 1.428 178.656 177.300 -0.120 0.000 1.150 62 P CA 1.173 64.240 63.100 -0.055 0.000 0.843 62 P CB -0.027 31.634 31.700 -0.065 0.000 0.787 63 V N -1.284 118.526 119.914 -0.174 0.000 3.354 63 V HA 0.006 4.125 4.120 -0.003 0.000 0.258 63 V C 1.036 177.028 176.094 -0.170 0.000 1.159 63 V CA 0.311 62.415 62.300 -0.327 0.000 1.125 63 V CB -0.634 30.850 31.823 -0.565 0.000 0.774 63 V HN 0.103 nan 8.190 nan 0.000 0.464 64 K N 0.122 120.475 120.400 -0.077 0.000 2.561 64 K HA 0.192 4.510 4.320 -0.003 0.000 0.280 64 K C 1.371 177.902 176.600 -0.116 0.000 0.975 64 K CA 1.007 57.239 56.287 -0.092 0.000 1.024 64 K CB 0.181 32.687 32.500 0.011 0.000 0.883 64 K HN 0.396 nan 8.250 nan 0.000 0.496 65 G N 2.632 111.322 108.800 -0.183 0.000 2.363 65 G HA2 -0.359 3.600 3.960 -0.003 0.000 0.238 65 G HA3 -0.359 3.600 3.960 -0.003 0.000 0.238 65 G C 1.041 175.882 174.900 -0.099 0.000 1.062 65 G CA 0.552 45.581 45.100 -0.119 0.000 0.629 65 G HN 0.660 nan 8.290 nan 0.000 0.514 66 R N -0.604 119.867 120.500 -0.048 0.000 2.121 66 R HA 0.444 4.782 4.340 -0.003 0.000 0.206 66 R C 0.925 177.271 176.300 0.076 0.000 1.094 66 R CA 0.094 56.217 56.100 0.039 0.000 1.055 66 R CB 0.060 30.444 30.300 0.141 0.000 0.964 66 R HN 0.332 nan 8.270 nan 0.000 0.473 67 F N 1.063 120.877 119.950 -0.227 0.000 2.389 67 F HA 0.236 4.762 4.527 -0.003 0.000 0.337 67 F C 0.126 175.747 175.800 -0.298 0.000 1.112 67 F CA -0.111 57.758 58.000 -0.218 0.000 1.192 67 F CB 1.593 40.505 39.000 -0.145 0.000 1.185 67 F HN -0.146 nan 8.300 nan 0.000 0.552 68 T N 4.540 119.075 114.554 -0.031 0.000 2.949 68 T HA 0.295 4.643 4.350 -0.003 0.000 0.300 68 T C -0.756 174.053 174.700 0.181 0.000 0.988 68 T CA -0.476 61.653 62.100 0.049 0.000 0.993 68 T CB 1.370 70.223 68.868 -0.026 0.000 0.984 68 T HN 0.265 nan 8.240 nan 0.000 0.442 69 I N 4.202 125.008 120.570 0.393 0.000 2.396 69 I HA 0.676 4.844 4.170 -0.003 0.000 0.292 69 I C 0.134 176.405 176.117 0.256 0.000 0.999 69 I CA 0.152 61.628 61.300 0.294 0.000 1.310 69 I CB 1.077 39.208 38.000 0.218 0.000 1.404 69 I HN 0.905 nan 8.210 nan 0.000 0.496 70 S N 7.639 123.512 115.700 0.288 0.000 2.625 70 S HA 0.799 5.267 4.470 -0.003 0.000 0.271 70 S C -0.956 173.866 174.600 0.369 0.000 1.161 70 S CA -1.050 57.316 58.200 0.277 0.000 0.820 70 S CB 2.580 65.909 63.200 0.214 0.000 1.137 70 S HN 0.801 nan 8.310 nan 0.000 0.470 71 R N -0.098 120.605 120.500 0.339 0.000 2.651 71 R HA 0.690 5.029 4.340 -0.003 0.000 0.278 71 R C -2.295 174.215 176.300 0.350 0.000 1.010 71 R CA -0.617 55.706 56.100 0.371 0.000 0.896 71 R CB 1.590 32.081 30.300 0.318 0.000 1.211 71 R HN 0.660 nan 8.270 nan 0.000 0.456 72 D N 1.241 121.850 120.400 0.348 0.000 2.461 72 D HA 0.253 4.891 4.640 -0.003 0.000 0.240 72 D C -0.058 176.372 176.300 0.215 0.000 1.094 72 D CA -0.638 53.520 54.000 0.263 0.000 0.868 72 D CB 1.073 42.048 40.800 0.291 0.000 1.062 72 D HN 0.515 nan 8.370 nan 0.000 0.530 73 N N 2.763 121.600 118.700 0.228 0.000 2.459 73 N HA -0.081 4.658 4.740 -0.003 0.000 0.181 73 N C 1.497 177.082 175.510 0.124 0.000 1.046 73 N CA 0.551 53.743 53.050 0.237 0.000 0.904 73 N CB 0.172 38.773 38.487 0.190 0.000 0.964 73 N HN 0.519 nan 8.380 nan 0.000 0.444 74 A N 1.105 123.976 122.820 0.084 0.000 1.855 74 A HA -0.088 4.230 4.320 -0.003 0.000 0.215 74 A C 2.143 179.727 177.584 0.001 0.000 1.191 74 A CA 1.439 53.502 52.037 0.043 0.000 0.613 74 A CB -0.222 18.804 19.000 0.043 0.000 0.829 74 A HN 0.090 nan 8.150 nan 0.000 0.442 75 K N -0.391 119.998 120.400 -0.017 0.000 2.374 75 K HA 0.085 4.403 4.320 -0.003 0.000 0.196 75 K C -0.361 176.119 176.600 -0.200 0.000 1.023 75 K CA 0.200 56.441 56.287 -0.076 0.000 1.103 75 K CB -0.034 32.440 32.500 -0.042 0.000 0.848 75 K HN 0.431 nan 8.250 nan 0.000 0.528 76 N N 0.929 119.470 118.700 -0.265 0.000 2.681 76 N HA -0.220 4.518 4.740 -0.003 0.000 0.259 76 N C -1.208 173.733 175.510 -0.949 0.000 1.066 76 N CA 1.078 53.693 53.050 -0.724 0.000 0.717 76 N CB -1.308 36.802 38.487 -0.629 0.000 0.885 76 N HN 0.283 nan 8.380 nan 0.000 0.547 77 I N 0.520 120.687 120.570 -0.672 0.000 2.533 77 I HA 0.337 4.505 4.170 -0.003 0.000 0.290 77 I C -0.126 175.742 176.117 -0.414 0.000 1.056 77 I CA -0.941 60.010 61.300 -0.581 0.000 1.057 77 I CB 2.047 39.735 38.000 -0.520 0.000 1.240 77 I HN -0.031 nan 8.210 nan 0.000 0.423 78 L N 7.125 128.172 121.223 -0.293 0.000 2.309 78 L HA 0.530 4.869 4.340 -0.003 0.000 0.282 78 L C -1.329 175.527 176.870 -0.024 0.000 1.036 78 L CA 0.038 54.893 54.840 0.026 0.000 0.806 78 L CB 0.872 43.013 42.059 0.137 0.000 1.220 78 L HN 0.295 nan 8.230 nan 0.000 0.429 79 Y N 4.519 125.038 120.300 0.366 0.000 2.549 79 Y HA 0.688 5.236 4.550 -0.003 0.000 0.339 79 Y C -0.720 175.316 175.900 0.226 0.000 1.053 79 Y CA -0.838 57.425 58.100 0.271 0.000 1.105 79 Y CB 1.851 40.374 38.460 0.105 0.000 1.258 79 Y HN 0.445 nan 8.280 nan 0.000 0.478 80 L N 2.571 123.792 121.223 -0.002 0.000 2.518 80 L HA 0.417 4.755 4.340 -0.003 0.000 0.262 80 L C -1.104 175.529 176.870 -0.396 0.000 0.982 80 L CA -0.671 53.930 54.840 -0.398 0.000 0.873 80 L CB 1.356 42.663 42.059 -1.254 0.000 1.198 80 L HN 0.644 nan 8.230 nan 0.000 0.427 81 Q N 4.650 124.291 119.800 -0.266 0.000 2.324 81 Q HA 0.434 4.772 4.340 -0.003 0.000 0.257 81 Q C -1.057 174.633 176.000 -0.518 0.000 1.080 81 Q CA 0.577 56.192 55.803 -0.315 0.000 0.907 81 Q CB 0.565 29.184 28.738 -0.197 0.000 1.274 81 Q HN 0.640 nan 8.270 nan 0.000 0.434 82 M N 3.949 123.133 119.600 -0.693 0.000 2.129 82 M HA 0.373 4.851 4.480 -0.003 0.000 0.348 82 M C -0.302 175.664 176.300 -0.557 0.000 1.116 82 M CA -0.511 54.160 55.300 -1.049 0.000 1.022 82 M CB 1.180 33.028 32.600 -1.254 0.000 1.599 82 M HN 0.536 nan 8.290 nan 0.000 0.449 83 N N 1.337 119.798 118.700 -0.399 0.000 2.292 83 N HA 0.282 5.020 4.740 -0.003 0.000 0.303 83 N C -0.370 175.087 175.510 -0.089 0.000 1.140 83 N CA 0.289 53.222 53.050 -0.194 0.000 0.788 83 N CB 1.755 40.156 38.487 -0.143 0.000 1.361 83 N HN 0.787 nan 8.380 nan 0.000 0.489 84 S N 0.854 116.516 115.700 -0.064 0.000 3.550 84 S HA -0.240 4.228 4.470 -0.003 0.000 0.372 84 S C -0.102 174.505 174.600 0.012 0.000 0.966 84 S CA 0.147 58.334 58.200 -0.022 0.000 1.229 84 S CB -2.181 61.015 63.200 -0.007 0.000 0.917 84 S HN 0.515 nan 8.310 nan 0.000 0.496 85 L N 1.841 123.057 121.223 -0.011 0.000 2.500 85 L HA 0.414 4.753 4.340 -0.003 0.000 0.272 85 L C 0.975 177.864 176.870 0.033 0.000 1.149 85 L CA 0.683 55.539 54.840 0.028 0.000 0.897 85 L CB 0.353 42.391 42.059 -0.036 0.000 1.178 85 L HN 0.497 nan 8.230 nan 0.000 0.473 86 R N 5.470 126.007 120.500 0.061 0.000 2.549 86 R HA 0.331 4.669 4.340 -0.003 0.000 0.267 86 R C -1.562 174.762 176.300 0.040 0.000 1.045 86 R CA -1.511 54.612 56.100 0.038 0.000 1.115 86 R CB 0.127 30.447 30.300 0.033 0.000 1.121 86 R HN 0.402 nan 8.270 nan 0.000 0.543 87 P HA -0.239 nan 4.420 nan 0.000 0.218 87 P C 0.611 177.930 177.300 0.033 0.000 1.148 87 P CA 1.335 64.450 63.100 0.026 0.000 0.822 87 P CB 0.077 31.787 31.700 0.016 0.000 0.784 88 E N -0.314 119.902 120.200 0.028 0.000 2.265 88 E HA -0.197 4.151 4.350 -0.003 0.000 0.196 88 E C 0.765 177.385 176.600 0.033 0.000 0.996 88 E CA 1.067 57.479 56.400 0.021 0.000 0.832 88 E CB -0.850 28.855 29.700 0.008 0.000 0.756 88 E HN 0.241 nan 8.360 nan 0.000 0.491 89 D N 1.218 121.660 120.400 0.071 0.000 2.347 89 D HA -0.032 4.607 4.640 -0.003 0.000 0.215 89 D C 0.106 176.528 176.300 0.203 0.000 0.976 89 D CA 0.585 54.676 54.000 0.152 0.000 0.884 89 D CB -0.186 40.760 40.800 0.244 0.000 0.915 89 D HN 0.054 nan 8.370 nan 0.000 0.526 90 T N 1.649 116.275 114.554 0.120 0.000 2.758 90 T HA 0.355 4.703 4.350 -0.003 0.000 0.281 90 T C 0.234 174.984 174.700 0.083 0.000 0.963 90 T CA 0.171 62.337 62.100 0.110 0.000 1.201 90 T CB 0.208 69.110 68.868 0.056 0.000 0.906 90 T HN 0.157 nan 8.240 nan 0.000 0.528 91 A N 3.318 126.212 122.820 0.123 0.000 2.540 91 A HA 0.631 4.949 4.320 -0.003 0.000 0.291 91 A C -0.976 176.603 177.584 -0.008 0.000 1.083 91 A CA -0.819 51.200 52.037 -0.029 0.000 0.650 91 A CB 1.041 19.885 19.000 -0.261 0.000 1.292 91 A HN 0.498 nan 8.150 nan 0.000 0.435 92 V N 1.550 121.388 119.914 -0.126 0.000 2.368 92 V HA 0.291 4.409 4.120 -0.003 0.000 0.266 92 V C -1.082 174.726 176.094 -0.476 0.000 1.045 92 V CA 0.045 62.200 62.300 -0.241 0.000 0.899 92 V CB -0.354 31.297 31.823 -0.287 0.000 1.006 92 V HN 0.603 nan 8.190 nan 0.000 0.470 93 Y N 5.010 125.107 120.300 -0.338 0.000 2.383 93 Y HA 0.487 5.035 4.550 -0.003 0.000 0.344 93 Y C 0.021 175.818 175.900 -0.173 0.000 0.986 93 Y CA -0.332 57.674 58.100 -0.157 0.000 1.175 93 Y CB 0.516 38.954 38.460 -0.036 0.000 1.152 93 Y HN 0.534 nan 8.280 nan 0.000 0.511 94 Y N 1.493 121.915 120.300 0.203 0.000 2.420 94 Y HA 0.481 5.029 4.550 -0.003 0.000 0.334 94 Y C -0.005 175.883 175.900 -0.020 0.000 1.094 94 Y CA -1.064 57.082 58.100 0.077 0.000 1.126 94 Y CB 1.357 39.774 38.460 -0.071 0.000 1.217 94 Y HN 0.554 nan 8.280 nan 0.000 0.462 95 c N 2.971 121.512 118.600 -0.097 0.000 2.303 95 c HA 0.953 5.521 4.570 -0.003 0.000 0.326 95 c C -0.251 173.663 174.090 -0.293 0.000 1.285 95 c CA -0.186 55.797 56.329 -0.576 0.000 1.675 95 c CB -1.286 40.768 42.510 -0.760 0.000 2.289 95 c HN 0.900 nan 8.230 nan 0.000 0.512 96 A N 5.376 128.020 122.820 -0.293 0.000 2.594 96 A HA 0.741 5.059 4.320 -0.003 0.000 0.291 96 A C -1.179 176.333 177.584 -0.120 0.000 1.105 96 A CA -0.738 51.214 52.037 -0.141 0.000 0.694 96 A CB 1.005 19.996 19.000 -0.014 0.000 1.291 96 A HN 0.857 nan 8.150 nan 0.000 0.410 97 K N 0.004 120.252 120.400 -0.254 0.000 2.237 97 K HA 0.265 4.584 4.320 -0.003 0.000 0.270 97 K C -1.148 175.446 176.600 -0.009 0.000 1.015 97 K CA 0.101 56.203 56.287 -0.308 0.000 0.949 97 K CB 0.844 32.784 32.500 -0.934 0.000 0.976 97 K HN 0.597 nan 8.250 nan 0.000 0.472 98 W N 3.720 125.059 121.300 0.065 0.000 2.573 98 W HA 0.285 4.943 4.660 -0.002 0.000 0.326 98 W C -0.371 176.329 176.519 0.302 0.000 1.049 98 W CA -0.915 56.576 57.345 0.242 0.000 1.220 98 W CB 0.617 30.215 29.460 0.229 0.000 1.373 98 W HN 0.510 nan 8.180 nan 0.000 0.507 99 L N 5.135 126.427 121.223 0.115 0.000 2.607 99 L HA 0.248 4.586 4.340 -0.003 0.000 0.228 99 L C 1.655 178.196 176.870 -0.547 0.000 1.123 99 L CA 0.944 55.701 54.840 -0.139 0.000 0.890 99 L CB -0.108 41.926 42.059 -0.041 0.000 1.103 99 L HN 0.945 nan 8.230 nan 0.000 0.468 100 G N -1.023 106.988 108.800 -1.315 0.000 2.231 100 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.206 100 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.206 100 G C 0.609 175.014 174.900 -0.825 0.000 0.996 100 G CA -0.116 44.137 45.100 -1.412 0.000 0.645 100 G HN 0.422 nan 8.290 nan 0.000 0.498 101 G N -0.329 108.207 108.800 -0.441 0.000 2.968 101 G HA2 0.491 4.449 3.960 -0.003 0.000 0.206 101 G HA3 0.491 4.449 3.960 -0.003 0.000 0.206 101 G C 0.753 175.481 174.900 -0.287 0.000 2.051 101 G CA 0.287 45.254 45.100 -0.222 0.000 0.773 101 G HN 0.340 nan 8.290 nan 0.000 0.741 102 R N 0.781 121.032 120.500 -0.414 0.000 2.629 102 R HA 0.260 4.598 4.340 -0.003 0.000 0.386 102 R C -1.057 175.166 176.300 -0.127 0.000 1.071 102 R CA -0.218 55.364 56.100 -0.864 0.000 1.104 102 R CB 0.787 30.784 30.300 -0.506 0.000 1.370 102 R HN 0.296 nan 8.270 nan 0.000 0.574 103 D N 0.792 121.233 120.400 0.069 0.000 2.256 103 D HA 0.245 4.883 4.640 -0.003 0.000 0.246 103 D C -0.295 176.254 176.300 0.416 0.000 1.042 103 D CA -0.273 53.789 54.000 0.103 0.000 0.841 103 D CB 1.380 42.120 40.800 -0.100 0.000 1.223 103 D HN 0.051 nan 8.370 nan 0.000 0.470 104 W N 1.455 122.931 121.300 0.293 0.000 2.967 104 W HA 0.699 5.357 4.660 -0.003 0.000 0.342 104 W C -1.351 175.368 176.519 0.334 0.000 1.162 104 W CA -1.178 56.370 57.345 0.338 0.000 1.085 104 W CB 0.582 30.204 29.460 0.270 0.000 1.460 104 W HN 0.459 nan 8.180 nan 0.000 0.584 105 Y N -2.714 117.778 120.300 0.320 0.000 2.741 105 Y HA 0.388 4.937 4.550 -0.003 0.000 0.339 105 Y C -0.541 175.454 175.900 0.158 0.000 1.226 105 Y CA -1.592 56.596 58.100 0.146 0.000 1.072 105 Y CB 0.644 39.121 38.460 0.028 0.000 1.331 105 Y HN 0.604 nan 8.280 nan 0.000 0.453 106 D N 0.698 121.176 120.400 0.129 0.000 2.737 106 D HA -0.219 4.419 4.640 -0.003 0.000 0.238 106 D C -0.217 176.066 176.300 -0.028 0.000 1.157 106 D CA 1.140 55.136 54.000 -0.006 0.000 0.694 106 D CB -0.376 40.337 40.800 -0.145 0.000 1.021 106 D HN 0.792 nan 8.370 nan 0.000 0.420 107 R N 0.194 120.736 120.500 0.071 0.000 2.543 107 R HA 0.417 4.756 4.340 -0.003 0.000 0.277 107 R C 1.155 177.472 176.300 0.027 0.000 1.074 107 R CA 0.239 56.368 56.100 0.049 0.000 1.076 107 R CB 0.508 30.845 30.300 0.062 0.000 0.993 107 R HN 0.190 nan 8.270 nan 0.000 0.459 108 G N 1.285 110.110 108.800 0.041 0.000 2.588 108 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.278 108 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.278 108 G C 0.201 175.210 174.900 0.182 0.000 1.307 108 G CA -0.413 44.733 45.100 0.077 0.000 1.016 108 G HN 0.671 nan 8.290 nan 0.000 0.503 109 Q N -0.382 119.513 119.800 0.158 0.000 2.123 109 Q HA 0.168 4.506 4.340 -0.003 0.000 0.199 109 Q C 1.353 177.513 176.000 0.267 0.000 0.966 109 Q CA 1.233 57.151 55.803 0.193 0.000 0.845 109 Q CB -0.151 28.651 28.738 0.107 0.000 0.907 109 Q HN 1.123 nan 8.270 nan 0.000 0.439 110 G N 0.750 109.640 108.800 0.151 0.000 2.612 110 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.686 110 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.686 110 G C -0.494 174.369 174.900 -0.062 0.000 1.274 110 G CA -0.318 44.740 45.100 -0.070 0.000 0.849 110 G HN 0.290 nan 8.290 nan 0.000 0.595 111 T N -2.399 112.107 114.554 -0.080 0.000 2.912 111 T HA 0.666 5.014 4.350 -0.003 0.000 0.299 111 T C -0.371 174.307 174.700 -0.035 0.000 1.052 111 T CA -0.485 61.596 62.100 -0.031 0.000 0.996 111 T CB 2.274 71.146 68.868 0.007 0.000 1.070 111 T HN 1.075 nan 8.240 nan 0.000 0.465 112 Q N 1.874 121.659 119.800 -0.025 0.000 2.295 112 Q HA 0.540 4.879 4.340 -0.003 0.000 0.259 112 Q C -1.237 174.767 176.000 0.006 0.000 0.976 112 Q CA -0.340 55.462 55.803 -0.003 0.000 0.923 112 Q CB 0.601 29.336 28.738 -0.005 0.000 1.185 112 Q HN 0.686 nan 8.270 nan 0.000 0.410 113 V N 4.239 124.188 119.914 0.058 0.000 2.417 113 V HA 0.628 4.746 4.120 -0.003 0.000 0.291 113 V C -0.315 175.812 176.094 0.055 0.000 1.024 113 V CA -0.538 61.765 62.300 0.005 0.000 0.861 113 V CB 1.731 33.479 31.823 -0.126 0.000 0.985 113 V HN 0.853 nan 8.190 nan 0.000 0.436 114 T N 4.826 119.387 114.554 0.012 0.000 2.991 114 T HA 0.725 5.074 4.350 -0.003 0.000 0.303 114 T C -0.883 173.819 174.700 0.003 0.000 1.015 114 T CA -0.249 61.864 62.100 0.021 0.000 1.007 114 T CB 1.300 70.176 68.868 0.014 0.000 1.034 114 T HN 0.833 nan 8.240 nan 0.000 0.446 115 V N 0.000 119.921 119.914 0.012 0.000 2.409 115 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 115 V CA 0.000 62.301 62.300 0.001 0.000 1.235 115 V CB 0.000 31.823 31.823 0.001 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556