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_I DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQPGGSLRL ScAASGFAFS GYAMSWVRQA PGKGLEWVSG DATA SEQUENCE INRDGSTSYT APVKGRFTIS RDNAKNILYL QMNSLRPEDT AVYYcAKWLG DATA SEQUENCE GRDWYDRGQG TQVTVS 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 0.000 176.013 176.000 0.022 0.000 1.003 1 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 1 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 2 V N 4.398 124.323 119.914 0.018 0.000 2.529 2 V HA 0.132 4.251 4.120 -0.002 0.000 0.292 2 V C 0.563 176.673 176.094 0.027 0.000 1.028 2 V CA 1.498 63.810 62.300 0.019 0.000 1.074 2 V CB 0.969 32.800 31.823 0.014 0.000 0.958 2 V HN 0.857 nan 8.190 nan 0.000 0.481 3 Q N 5.736 125.562 119.800 0.044 0.000 2.350 3 Q HA 0.351 4.690 4.340 -0.002 0.000 0.225 3 Q C -0.171 175.887 176.000 0.097 0.000 0.878 3 Q CA 0.078 55.941 55.803 0.100 0.000 0.935 3 Q CB 0.580 29.432 28.738 0.189 0.000 1.099 3 Q HN 0.605 nan 8.270 nan 0.000 0.527 4 L N 2.431 123.676 121.223 0.037 0.000 2.377 4 L HA 0.460 4.799 4.340 -0.002 0.000 0.270 4 L C -1.241 175.617 176.870 -0.021 0.000 0.991 4 L CA -0.749 54.089 54.840 -0.004 0.000 0.851 4 L CB 1.959 44.001 42.059 -0.028 0.000 1.218 4 L HN 0.034 nan 8.230 nan 0.000 0.420 5 Q N 2.640 122.418 119.800 -0.037 0.000 2.333 5 Q HA 0.412 4.751 4.340 -0.002 0.000 0.268 5 Q C -0.974 175.012 176.000 -0.022 0.000 1.007 5 Q CA -0.404 55.386 55.803 -0.021 0.000 0.810 5 Q CB 1.745 30.470 28.738 -0.022 0.000 1.264 5 Q HN 0.428 nan 8.270 nan 0.000 0.452 6 E N 1.056 121.263 120.200 0.012 0.000 2.318 6 E HA 0.696 5.045 4.350 -0.002 0.000 0.265 6 E C -0.686 175.942 176.600 0.046 0.000 1.069 6 E CA -0.293 56.144 56.400 0.062 0.000 0.893 6 E CB 1.577 31.352 29.700 0.126 0.000 1.076 6 E HN 0.600 nan 8.360 nan 0.000 0.414 7 S N -0.258 115.479 115.700 0.062 0.000 2.732 7 S HA 0.861 5.330 4.470 -0.002 0.000 0.293 7 S C -0.003 174.599 174.600 0.003 0.000 1.159 7 S CA -0.342 57.872 58.200 0.022 0.000 0.847 7 S CB 1.629 64.836 63.200 0.012 0.000 1.169 7 S HN 0.867 nan 8.310 nan 0.000 0.501 8 G N -0.022 108.764 108.800 -0.024 0.000 2.527 8 G HA2 0.375 4.334 3.960 -0.002 0.000 0.227 8 G HA3 0.375 4.334 3.960 -0.002 0.000 0.227 8 G C 0.347 175.204 174.900 -0.071 0.000 1.291 8 G CA -0.115 44.947 45.100 -0.065 0.000 0.904 8 G HN 2.274 nan 8.290 nan 0.000 0.577 9 G N -1.942 106.791 108.800 -0.111 0.000 2.755 9 G HA2 0.508 4.467 3.960 -0.002 0.000 0.686 9 G HA3 0.508 4.467 3.960 -0.002 0.000 0.686 9 G C 1.109 175.972 174.900 -0.063 0.000 1.427 9 G CA 0.660 45.706 45.100 -0.091 0.000 0.873 9 G HN 3.227 nan 8.290 nan 0.000 0.580 10 G N -1.008 107.763 108.800 -0.049 0.000 2.325 10 G HA2 0.519 4.478 3.960 -0.002 0.000 0.285 10 G HA3 0.519 4.478 3.960 -0.002 0.000 0.285 10 G C -0.887 173.996 174.900 -0.030 0.000 1.303 10 G CA 0.078 45.157 45.100 -0.034 0.000 0.970 10 G HN 2.201 nan 8.290 nan 0.000 0.490 11 L N 0.960 122.169 121.223 -0.024 0.000 2.319 11 L HA 0.720 5.059 4.340 -0.002 0.000 0.280 11 L C 0.504 177.359 176.870 -0.025 0.000 1.099 11 L CA -0.375 54.454 54.840 -0.019 0.000 0.828 11 L CB 0.916 42.967 42.059 -0.014 0.000 1.150 11 L HN 1.563 nan 8.230 nan 0.000 0.442 12 V N 2.160 122.060 119.914 -0.023 0.000 2.971 12 V HA 0.604 4.723 4.120 -0.002 0.000 0.309 12 V C -0.503 175.581 176.094 -0.018 0.000 1.130 12 V CA -1.026 61.258 62.300 -0.027 0.000 0.964 12 V CB 1.597 33.396 31.823 -0.040 0.000 1.029 12 V HN 0.751 nan 8.190 nan 0.000 0.427 13 Q N 4.014 123.804 119.800 -0.017 0.000 2.373 13 Q HA 0.425 4.764 4.340 -0.002 0.000 0.255 13 Q C -2.435 173.559 176.000 -0.010 0.000 0.980 13 Q CA -1.216 54.580 55.803 -0.012 0.000 0.882 13 Q CB 0.591 29.321 28.738 -0.013 0.000 1.249 13 Q HN 0.680 nan 8.270 nan 0.000 0.438 14 P HA -0.031 nan 4.420 nan 0.000 0.264 14 P C 0.349 177.645 177.300 -0.007 0.000 1.193 14 P CA 1.002 64.100 63.100 -0.003 0.000 0.763 14 P CB 0.592 32.291 31.700 -0.002 0.000 0.810 15 G N 1.858 110.655 108.800 -0.005 0.000 2.195 15 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.246 15 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.246 15 G C 0.532 175.424 174.900 -0.014 0.000 0.984 15 G CA -0.102 44.993 45.100 -0.010 0.000 0.633 15 G HN 0.891 nan 8.290 nan 0.000 0.525 16 G N -0.176 108.614 108.800 -0.016 0.000 2.599 16 G HA2 0.575 4.534 3.960 -0.002 0.000 0.264 16 G HA3 0.575 4.534 3.960 -0.002 0.000 0.264 16 G C 0.154 175.034 174.900 -0.034 0.000 1.200 16 G CA 0.782 45.867 45.100 -0.026 0.000 0.896 16 G HN 0.860 nan 8.290 nan 0.000 0.536 17 S N -1.224 114.446 115.700 -0.050 0.000 2.621 17 S HA 0.741 5.210 4.470 -0.002 0.000 0.302 17 S C -0.980 173.559 174.600 -0.102 0.000 1.093 17 S CA -0.446 57.711 58.200 -0.071 0.000 1.017 17 S CB 1.729 64.888 63.200 -0.068 0.000 1.077 17 S HN 0.562 nan 8.310 nan 0.000 0.517 18 L N 1.474 122.606 121.223 -0.152 0.000 2.545 18 L HA 0.507 4.846 4.340 -0.002 0.000 0.258 18 L C -1.217 175.503 176.870 -0.250 0.000 0.942 18 L CA -0.287 54.441 54.840 -0.187 0.000 0.855 18 L CB 1.939 43.873 42.059 -0.209 0.000 1.374 18 L HN 0.703 nan 8.230 nan 0.000 0.411 19 R N 4.784 125.157 120.500 -0.211 0.000 2.320 19 R HA 0.600 4.939 4.340 -0.002 0.000 0.319 19 R C -1.487 174.694 176.300 -0.199 0.000 0.969 19 R CA -0.597 55.376 56.100 -0.211 0.000 0.857 19 R CB 0.639 30.859 30.300 -0.133 0.000 1.160 19 R HN 0.733 nan 8.270 nan 0.000 0.491 20 L N 2.546 123.561 121.223 -0.347 0.000 2.395 20 L HA 0.346 4.685 4.340 -0.002 0.000 0.269 20 L C 0.193 177.013 176.870 -0.084 0.000 1.133 20 L CA -0.201 54.445 54.840 -0.322 0.000 0.812 20 L CB 1.573 43.203 42.059 -0.715 0.000 1.125 20 L HN 0.596 nan 8.230 nan 0.000 0.452 21 S N 0.459 116.206 115.700 0.078 0.000 2.599 21 S HA 0.519 4.988 4.470 -0.002 0.000 0.294 21 S C -1.196 173.511 174.600 0.179 0.000 1.094 21 S CA -0.560 57.705 58.200 0.109 0.000 0.931 21 S CB 2.209 65.441 63.200 0.053 0.000 1.093 21 S HN 0.698 nan 8.310 nan 0.000 0.488 22 c N 2.726 121.327 118.600 0.001 0.000 2.571 22 c HA 0.745 5.314 4.570 -0.002 0.000 0.343 22 c C 0.074 174.034 174.090 -0.216 0.000 1.082 22 c CA -0.540 55.739 56.329 -0.082 0.000 1.339 22 c CB -0.942 41.442 42.510 -0.210 0.000 1.893 22 c HN 0.972 nan 8.230 nan 0.000 0.445 23 A N 4.759 127.475 122.820 -0.174 0.000 2.395 23 A HA 0.630 4.949 4.320 -0.002 0.000 0.286 23 A C 0.547 177.986 177.584 -0.242 0.000 1.193 23 A CA 0.374 52.282 52.037 -0.216 0.000 0.852 23 A CB 0.061 18.979 19.000 -0.137 0.000 1.118 23 A HN 1.636 nan 8.150 nan 0.000 0.524 24 A N 3.212 125.786 122.820 -0.410 0.000 2.310 24 A HA 0.787 5.106 4.320 -0.002 0.000 0.299 24 A C 0.399 177.755 177.584 -0.380 0.000 1.147 24 A CA 0.224 52.005 52.037 -0.427 0.000 0.818 24 A CB 0.412 18.889 19.000 -0.872 0.000 1.096 24 A HN 2.023 nan 8.150 nan 0.000 0.495 25 S N 0.010 115.560 115.700 -0.249 0.000 2.567 25 S HA 0.664 5.133 4.470 -0.002 0.000 0.270 25 S C 0.317 174.894 174.600 -0.038 0.000 1.152 25 S CA 0.105 58.196 58.200 -0.181 0.000 0.835 25 S CB 0.955 64.095 63.200 -0.100 0.000 1.115 25 S HN 2.598 nan 8.310 nan 0.000 0.459 26 G N 0.291 109.076 108.800 -0.026 0.000 2.179 26 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.260 26 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.260 26 G C -0.202 174.829 174.900 0.218 0.000 0.977 26 G CA 0.799 45.957 45.100 0.096 0.000 0.641 26 G HN 2.071 nan 8.290 nan 0.000 0.533 27 F N -3.375 116.557 119.950 -0.029 0.000 2.741 27 F HA 0.793 5.319 4.527 -0.002 0.000 0.313 27 F C -0.048 175.773 175.800 0.036 0.000 1.153 27 F CA -1.523 56.462 58.000 -0.025 0.000 0.931 27 F CB 0.828 39.732 39.000 -0.161 0.000 1.335 27 F HN 0.672 nan 8.300 nan 0.000 0.460 28 A N 1.988 124.942 122.820 0.225 0.000 3.030 28 A HA 0.225 4.544 4.320 -0.002 0.000 0.273 28 A C 0.876 178.597 177.584 0.227 0.000 1.841 28 A CA -0.226 51.930 52.037 0.199 0.000 1.479 28 A CB -1.803 17.375 19.000 0.296 0.000 1.048 28 A HN 0.864 nan 8.150 nan 0.000 0.612 29 F N 2.765 122.520 119.950 -0.324 0.000 2.115 29 F HA -0.335 4.191 4.527 -0.002 0.000 0.300 29 F C 2.573 178.424 175.800 0.084 0.000 1.092 29 F CA 2.660 60.483 58.000 -0.295 0.000 1.245 29 F CB -0.253 38.476 39.000 -0.451 0.000 0.995 29 F HN 0.541 nan 8.300 nan 0.000 0.481 30 S N -0.628 115.107 115.700 0.060 0.000 2.419 30 S HA -0.064 4.405 4.470 -0.002 0.000 0.233 30 S C 2.189 176.792 174.600 0.005 0.000 1.016 30 S CA 0.950 59.145 58.200 -0.009 0.000 0.974 30 S CB -1.351 61.900 63.200 0.084 0.000 0.786 30 S HN 0.456 nan 8.310 nan 0.000 0.492 31 G N -0.839 108.029 108.800 0.112 0.000 2.985 31 G HA2 0.252 4.211 3.960 -0.002 0.000 0.209 31 G HA3 0.252 4.211 3.960 -0.002 0.000 0.209 31 G C -0.061 174.868 174.900 0.049 0.000 1.165 31 G CA -0.305 44.844 45.100 0.081 0.000 0.776 31 G HN 0.535 nan 8.290 nan 0.000 0.541 32 Y N 0.127 120.427 120.300 -0.001 0.000 2.387 32 Y HA 0.556 5.105 4.550 -0.002 0.000 0.330 32 Y C 0.559 176.460 175.900 0.002 0.000 1.133 32 Y CA -1.010 57.119 58.100 0.050 0.000 1.152 32 Y CB 1.779 40.343 38.460 0.173 0.000 1.215 32 Y HN 0.080 nan 8.280 nan 0.000 0.466 33 A N 4.846 127.794 122.820 0.214 0.000 2.366 33 A HA 0.601 4.920 4.320 -0.002 0.000 0.272 33 A C -0.461 177.360 177.584 0.395 0.000 1.135 33 A CA -0.455 51.758 52.037 0.293 0.000 0.804 33 A CB 0.110 19.256 19.000 0.243 0.000 1.064 33 A HN 0.633 nan 8.150 nan 0.000 0.499 34 M N 1.564 121.365 119.600 0.335 0.000 2.724 34 M HA 0.602 5.081 4.480 -0.002 0.000 0.310 34 M C 0.147 176.506 176.300 0.099 0.000 1.217 34 M CA -0.345 55.069 55.300 0.189 0.000 0.894 34 M CB 1.756 34.384 32.600 0.047 0.000 1.719 34 M HN 0.936 nan 8.290 nan 0.000 0.479 35 S N -0.504 115.147 115.700 -0.082 0.000 2.638 35 S HA 0.773 5.242 4.470 -0.002 0.000 0.274 35 S C -2.104 172.251 174.600 -0.407 0.000 1.157 35 S CA -0.891 57.150 58.200 -0.265 0.000 0.826 35 S CB 1.601 64.711 63.200 -0.150 0.000 1.139 35 S HN 0.672 nan 8.310 nan 0.000 0.474 36 W N 0.491 121.582 121.300 -0.349 0.000 2.632 36 W HA 0.731 5.390 4.660 -0.001 0.000 0.328 36 W C -0.943 175.345 176.519 -0.385 0.000 1.044 36 W CA -0.523 56.659 57.345 -0.271 0.000 1.225 36 W CB 2.061 31.393 29.460 -0.212 0.000 1.396 36 W HN 0.620 nan 8.180 nan 0.000 0.499 37 V N 3.807 123.691 119.914 -0.050 0.000 2.876 37 V HA 0.636 4.755 4.120 -0.002 0.000 0.312 37 V C -0.326 175.733 176.094 -0.058 0.000 1.085 37 V CA -1.309 60.837 62.300 -0.257 0.000 0.945 37 V CB 2.034 33.416 31.823 -0.735 0.000 1.017 37 V HN 0.592 nan 8.190 nan 0.000 0.428 38 R N 2.884 123.286 120.500 -0.163 0.000 2.837 38 R HA 0.772 5.111 4.340 -0.002 0.000 0.271 38 R C -1.173 175.051 176.300 -0.128 0.000 0.993 38 R CA -0.922 55.004 56.100 -0.289 0.000 0.931 38 R CB 2.359 32.200 30.300 -0.766 0.000 1.206 38 R HN 0.643 nan 8.270 nan 0.000 0.474 39 Q N 2.020 121.770 119.800 -0.083 0.000 2.394 39 Q HA 0.446 4.785 4.340 -0.002 0.000 0.261 39 Q C -1.284 174.680 176.000 -0.059 0.000 1.023 39 Q CA -0.505 55.303 55.803 0.009 0.000 0.720 39 Q CB 1.895 30.737 28.738 0.174 0.000 1.241 39 Q HN 0.809 nan 8.270 nan 0.000 0.483 40 A N 4.576 127.357 122.820 -0.065 0.000 2.351 40 A HA 0.556 4.875 4.320 -0.002 0.000 0.257 40 A C -2.335 175.245 177.584 -0.006 0.000 1.087 40 A CA -1.194 50.816 52.037 -0.046 0.000 0.798 40 A CB -0.043 18.939 19.000 -0.031 0.000 1.033 40 A HN 0.580 nan 8.150 nan 0.000 0.488 41 P HA 0.299 nan 4.420 nan 0.000 0.267 41 P C 0.843 178.153 177.300 0.016 0.000 1.205 41 P CA 1.643 64.751 63.100 0.012 0.000 0.765 41 P CB 0.670 32.376 31.700 0.011 0.000 0.828 42 G N 1.610 110.424 108.800 0.022 0.000 2.159 42 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.256 42 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.256 42 G C -0.048 174.869 174.900 0.028 0.000 0.977 42 G CA -0.076 45.038 45.100 0.024 0.000 0.652 42 G HN 0.566 nan 8.290 nan 0.000 0.531 43 K N -0.483 119.936 120.400 0.031 0.000 2.482 43 K HA 0.627 4.946 4.320 -0.002 0.000 0.257 43 K C 0.737 177.368 176.600 0.051 0.000 0.969 43 K CA -0.521 55.790 56.287 0.039 0.000 0.842 43 K CB 1.901 34.422 32.500 0.035 0.000 1.359 43 K HN 0.283 nan 8.250 nan 0.000 0.441 44 G N 0.692 109.531 108.800 0.066 0.000 2.588 44 G HA2 0.303 4.263 3.960 -0.002 0.000 0.278 44 G HA3 0.303 4.263 3.960 -0.002 0.000 0.278 44 G C -0.265 174.695 174.900 0.099 0.000 1.307 44 G CA -0.752 44.401 45.100 0.087 0.000 1.016 44 G HN 0.384 nan 8.290 nan 0.000 0.503 45 L N 0.288 121.593 121.223 0.136 0.000 2.453 45 L HA 0.242 4.581 4.340 -0.002 0.000 0.272 45 L C 0.391 177.351 176.870 0.151 0.000 1.182 45 L CA 0.565 55.473 54.840 0.113 0.000 0.858 45 L CB 0.460 42.632 42.059 0.188 0.000 1.120 45 L HN 0.499 nan 8.230 nan 0.000 0.474 46 E N 2.132 122.338 120.200 0.010 0.000 2.292 46 E HA 0.124 4.473 4.350 -0.002 0.000 0.272 46 E C -1.555 175.047 176.600 0.004 0.000 0.881 46 E CA -0.818 55.637 56.400 0.092 0.000 0.754 46 E CB 1.960 31.720 29.700 0.099 0.000 1.201 46 E HN 0.435 nan 8.360 nan 0.000 0.425 47 W N 3.972 125.257 121.300 -0.026 0.000 2.253 47 W HA 0.140 4.799 4.660 -0.002 0.000 0.322 47 W C -0.104 176.429 176.519 0.023 0.000 1.342 47 W CA 0.133 57.457 57.345 -0.035 0.000 1.218 47 W CB 0.647 30.216 29.460 0.182 0.000 1.205 47 W HN 0.346 nan 8.180 nan 0.000 0.551 48 V N 3.767 123.301 119.914 -0.633 0.000 2.602 48 V HA 0.151 4.270 4.120 -0.002 0.000 0.235 48 V C 0.672 176.171 176.094 -0.991 0.000 1.087 48 V CA 1.231 63.246 62.300 -0.475 0.000 1.117 48 V CB -0.203 31.567 31.823 -0.089 0.000 0.820 48 V HN 0.617 nan 8.190 nan 0.000 0.490 49 S N -1.140 113.768 115.700 -1.320 0.000 2.625 49 S HA 0.818 5.287 4.470 -0.002 0.000 0.271 49 S C -0.570 173.353 174.600 -1.129 0.000 1.161 49 S CA -0.056 57.403 58.200 -1.236 0.000 0.820 49 S CB 2.034 64.902 63.200 -0.552 0.000 1.137 49 S HN 0.789 nan 8.310 nan 0.000 0.470 50 G N -0.158 108.131 108.800 -0.852 0.000 2.733 50 G HA2 0.656 4.615 3.960 -0.002 0.000 0.297 50 G HA3 0.656 4.615 3.960 -0.002 0.000 0.297 50 G C -1.992 172.525 174.900 -0.637 0.000 1.422 50 G CA -0.679 43.780 45.100 -1.067 0.000 0.942 50 G HN 0.973 nan 8.290 nan 0.000 0.510 51 I N 1.124 121.571 120.570 -0.205 0.000 2.498 51 I HA 0.369 4.538 4.170 -0.002 0.000 0.290 51 I C -0.346 176.016 176.117 0.409 0.000 1.032 51 I CA -0.948 60.435 61.300 0.138 0.000 1.073 51 I CB 1.718 39.778 38.000 0.099 0.000 1.251 51 I HN 0.570 nan 8.210 nan 0.000 0.426 52 N N 4.974 123.928 118.700 0.424 0.000 2.347 52 N HA 0.198 4.937 4.740 -0.002 0.000 0.253 52 N C 1.074 176.680 175.510 0.159 0.000 1.274 52 N CA -0.472 52.761 53.050 0.306 0.000 0.941 52 N CB 0.552 39.164 38.487 0.209 0.000 1.200 52 N HN 0.555 nan 8.380 nan 0.000 0.514 53 R N 0.267 120.822 120.500 0.091 0.000 2.120 53 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 53 R C 0.273 176.600 176.300 0.045 0.000 1.123 53 R CA 1.849 57.973 56.100 0.040 0.000 0.975 53 R CB -0.424 29.883 30.300 0.012 0.000 0.866 53 R HN 0.646 nan 8.270 nan 0.000 0.446 54 D N -0.785 119.648 120.400 0.056 0.000 2.277 54 D HA 0.058 4.697 4.640 -0.002 0.000 0.208 54 D C 1.344 177.688 176.300 0.073 0.000 0.962 54 D CA 1.100 55.133 54.000 0.056 0.000 0.865 54 D CB 0.160 40.989 40.800 0.048 0.000 0.939 54 D HN 0.505 nan 8.370 nan 0.000 0.510 55 G N -0.860 107.997 108.800 0.095 0.000 2.296 55 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.188 55 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.188 55 G C 0.277 175.254 174.900 0.128 0.000 1.000 55 G CA 0.015 45.179 45.100 0.108 0.000 0.672 55 G HN 0.335 nan 8.290 nan 0.000 0.483 56 S N 1.632 117.415 115.700 0.137 0.000 2.560 56 S HA 0.524 4.993 4.470 -0.002 0.000 0.284 56 S C 0.717 175.434 174.600 0.196 0.000 1.327 56 S CA 0.891 59.187 58.200 0.159 0.000 1.055 56 S CB 1.065 64.357 63.200 0.153 0.000 0.868 56 S HN 1.183 nan 8.310 nan 0.000 0.506 57 T N -0.067 114.594 114.554 0.178 0.000 2.942 57 T HA 0.806 5.155 4.350 -0.002 0.000 0.289 57 T C -0.560 174.196 174.700 0.093 0.000 1.044 57 T CA -0.827 61.327 62.100 0.090 0.000 1.023 57 T CB 1.568 70.485 68.868 0.081 0.000 1.123 57 T HN 0.372 nan 8.240 nan 0.000 0.512 58 S N 0.097 115.706 115.700 -0.151 0.000 2.536 58 S HA 0.666 5.135 4.470 -0.002 0.000 0.271 58 S C -1.924 172.507 174.600 -0.282 0.000 1.134 58 S CA -0.748 57.482 58.200 0.051 0.000 0.897 58 S CB 0.988 64.427 63.200 0.400 0.000 1.094 58 S HN 0.720 nan 8.310 nan 0.000 0.473 59 Y N 0.288 120.729 120.300 0.236 0.000 2.524 59 Y HA 0.459 5.008 4.550 -0.001 0.000 0.347 59 Y C 0.564 176.585 175.900 0.202 0.000 1.005 59 Y CA -0.937 57.219 58.100 0.094 0.000 1.025 59 Y CB 1.501 39.988 38.460 0.044 0.000 1.275 59 Y HN 0.492 nan 8.280 nan 0.000 0.460 60 T N 0.995 115.715 114.554 0.276 0.000 2.918 60 T HA 0.268 4.617 4.350 -0.002 0.000 0.302 60 T C 1.301 176.097 174.700 0.160 0.000 1.045 60 T CA 0.194 62.457 62.100 0.272 0.000 1.114 60 T CB 1.384 70.377 68.868 0.208 0.000 0.965 60 T HN 0.881 nan 8.240 nan 0.000 0.540 61 A N 3.832 126.732 122.820 0.134 0.000 1.892 61 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 61 A C -0.006 177.581 177.584 0.005 0.000 1.188 61 A CA 1.333 53.412 52.037 0.070 0.000 0.631 61 A CB -1.808 17.231 19.000 0.066 0.000 0.822 61 A HN 0.686 nan 8.150 nan 0.000 0.447 62 P HA -0.038 nan 4.420 nan 0.000 0.223 62 P C 1.135 178.327 177.300 -0.180 0.000 1.151 62 P CA 1.525 64.583 63.100 -0.070 0.000 0.787 62 P CB -0.124 31.548 31.700 -0.046 0.000 0.788 63 V N -4.598 115.186 119.914 -0.216 0.000 3.578 63 V HA 0.246 4.364 4.120 -0.002 0.000 0.290 63 V C 0.865 176.757 176.094 -0.336 0.000 1.376 63 V CA -0.373 61.637 62.300 -0.483 0.000 1.083 63 V CB -0.883 30.608 31.823 -0.555 0.000 0.911 63 V HN -0.134 nan 8.190 nan 0.000 0.433 64 K N 1.052 121.352 120.400 -0.168 0.000 2.326 64 K HA 0.455 4.774 4.320 -0.002 0.000 0.275 64 K C 1.364 177.836 176.600 -0.213 0.000 1.018 64 K CA 1.026 57.205 56.287 -0.181 0.000 0.962 64 K CB 0.559 33.027 32.500 -0.054 0.000 0.953 64 K HN 0.613 nan 8.250 nan 0.000 0.475 65 G N 3.201 111.838 108.800 -0.272 0.000 2.267 65 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.257 65 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.257 65 G C 0.915 175.720 174.900 -0.159 0.000 0.998 65 G CA 0.673 45.658 45.100 -0.191 0.000 0.620 65 G HN 0.731 nan 8.290 nan 0.000 0.529 66 R N -1.373 119.022 120.500 -0.174 0.000 2.194 66 R HA 0.374 4.713 4.340 -0.002 0.000 0.194 66 R C 0.492 176.853 176.300 0.102 0.000 0.985 66 R CA 0.153 56.201 56.100 -0.087 0.000 1.104 66 R CB 0.220 30.413 30.300 -0.178 0.000 1.092 66 R HN 0.239 nan 8.270 nan 0.000 0.555 67 F N 1.373 121.216 119.950 -0.179 0.000 2.379 67 F HA 0.372 4.898 4.527 -0.002 0.000 0.332 67 F C 0.282 175.980 175.800 -0.170 0.000 1.096 67 F CA -0.825 57.086 58.000 -0.149 0.000 1.105 67 F CB 1.598 40.553 39.000 -0.075 0.000 1.189 67 F HN -0.225 nan 8.300 nan 0.000 0.515 68 T N 4.317 118.941 114.554 0.117 0.000 2.949 68 T HA 0.345 4.694 4.350 -0.002 0.000 0.300 68 T C -0.635 174.176 174.700 0.185 0.000 0.988 68 T CA -0.420 61.773 62.100 0.155 0.000 0.993 68 T CB 1.568 70.459 68.868 0.038 0.000 0.984 68 T HN 0.300 nan 8.240 nan 0.000 0.442 69 I N 4.194 124.964 120.570 0.333 0.000 2.385 69 I HA 0.687 4.856 4.170 -0.002 0.000 0.294 69 I C 0.107 176.344 176.117 0.202 0.000 0.988 69 I CA 0.105 61.516 61.300 0.185 0.000 1.265 69 I CB 1.121 39.163 38.000 0.071 0.000 1.388 69 I HN 0.896 nan 8.210 nan 0.000 0.480 70 S N 7.815 123.659 115.700 0.239 0.000 2.625 70 S HA 0.723 5.192 4.470 -0.002 0.000 0.271 70 S C -0.856 173.946 174.600 0.336 0.000 1.161 70 S CA -0.992 57.358 58.200 0.249 0.000 0.820 70 S CB 2.766 66.088 63.200 0.204 0.000 1.137 70 S HN 0.809 nan 8.310 nan 0.000 0.470 71 R N 0.399 121.087 120.500 0.313 0.000 2.651 71 R HA 0.483 4.822 4.340 -0.002 0.000 0.278 71 R C -2.373 174.122 176.300 0.326 0.000 1.010 71 R CA -0.372 55.928 56.100 0.334 0.000 0.896 71 R CB 1.964 32.418 30.300 0.257 0.000 1.211 71 R HN 0.760 nan 8.270 nan 0.000 0.456 72 D N 2.735 123.335 120.400 0.333 0.000 2.461 72 D HA 0.228 4.867 4.640 -0.002 0.000 0.240 72 D C -0.166 176.274 176.300 0.233 0.000 1.094 72 D CA -0.429 53.727 54.000 0.260 0.000 0.868 72 D CB 1.192 42.163 40.800 0.286 0.000 1.062 72 D HN 0.514 nan 8.370 nan 0.000 0.530 73 N N 2.151 120.989 118.700 0.230 0.000 2.459 73 N HA -0.062 4.677 4.740 -0.002 0.000 0.181 73 N C 1.447 177.038 175.510 0.135 0.000 1.046 73 N CA 0.504 53.697 53.050 0.239 0.000 0.904 73 N CB 0.270 38.863 38.487 0.176 0.000 0.964 73 N HN 0.503 nan 8.380 nan 0.000 0.444 74 A N 0.983 123.858 122.820 0.092 0.000 1.855 74 A HA -0.089 4.230 4.320 -0.002 0.000 0.215 74 A C 2.142 179.733 177.584 0.010 0.000 1.191 74 A CA 1.448 53.514 52.037 0.049 0.000 0.613 74 A CB -0.224 18.804 19.000 0.047 0.000 0.829 74 A HN 0.107 nan 8.150 nan 0.000 0.442 75 K N -0.824 119.572 120.400 -0.006 0.000 2.374 75 K HA 0.092 4.411 4.320 -0.002 0.000 0.196 75 K C -0.441 176.046 176.600 -0.188 0.000 1.023 75 K CA 0.299 56.547 56.287 -0.066 0.000 1.103 75 K CB -0.065 32.416 32.500 -0.032 0.000 0.848 75 K HN 0.408 nan 8.250 nan 0.000 0.528 76 N N 0.785 119.343 118.700 -0.236 0.000 2.671 76 N HA -0.201 4.538 4.740 -0.002 0.000 0.261 76 N C -1.460 173.490 175.510 -0.934 0.000 1.053 76 N CA 1.072 53.706 53.050 -0.693 0.000 0.732 76 N CB -1.206 36.901 38.487 -0.633 0.000 0.887 76 N HN 0.280 nan 8.380 nan 0.000 0.546 77 I N 0.010 120.201 120.570 -0.632 0.000 2.533 77 I HA 0.362 4.531 4.170 -0.002 0.000 0.290 77 I C -0.271 175.606 176.117 -0.400 0.000 1.056 77 I CA -1.025 59.934 61.300 -0.568 0.000 1.057 77 I CB 1.893 39.582 38.000 -0.519 0.000 1.240 77 I HN -0.033 nan 8.210 nan 0.000 0.423 78 L N 6.813 127.864 121.223 -0.287 0.000 2.309 78 L HA 0.528 4.867 4.340 -0.002 0.000 0.282 78 L C -1.294 175.559 176.870 -0.028 0.000 1.036 78 L CA 0.038 54.892 54.840 0.024 0.000 0.806 78 L CB 0.858 43.001 42.059 0.140 0.000 1.220 78 L HN 0.288 nan 8.230 nan 0.000 0.429 79 Y N 4.486 124.992 120.300 0.343 0.000 2.549 79 Y HA 0.684 5.233 4.550 -0.002 0.000 0.339 79 Y C -0.706 175.229 175.900 0.058 0.000 1.053 79 Y CA -0.836 57.380 58.100 0.194 0.000 1.105 79 Y CB 1.855 40.352 38.460 0.062 0.000 1.258 79 Y HN 0.434 nan 8.280 nan 0.000 0.478 80 L N 2.682 123.790 121.223 -0.192 0.000 2.485 80 L HA 0.418 4.757 4.340 -0.002 0.000 0.260 80 L C -1.115 175.463 176.870 -0.487 0.000 0.998 80 L CA -0.700 53.784 54.840 -0.594 0.000 0.883 80 L CB 1.242 42.383 42.059 -1.530 0.000 1.196 80 L HN 0.622 nan 8.230 nan 0.000 0.443 81 Q N 4.659 124.290 119.800 -0.282 0.000 2.324 81 Q HA 0.423 4.762 4.340 -0.002 0.000 0.257 81 Q C -1.084 174.729 176.000 -0.312 0.000 1.080 81 Q CA 0.640 56.293 55.803 -0.250 0.000 0.907 81 Q CB 0.569 29.225 28.738 -0.137 0.000 1.274 81 Q HN 0.635 nan 8.270 nan 0.000 0.434 82 M N 4.138 123.486 119.600 -0.419 0.000 2.129 82 M HA 0.410 4.889 4.480 -0.002 0.000 0.348 82 M C -0.720 175.518 176.300 -0.103 0.000 1.116 82 M CA -0.594 54.452 55.300 -0.423 0.000 1.022 82 M CB 1.136 33.258 32.600 -0.797 0.000 1.599 82 M HN 0.489 nan 8.290 nan 0.000 0.449 83 N N 0.452 119.199 118.700 0.078 0.000 2.328 83 N HA 0.419 5.158 4.740 -0.002 0.000 0.299 83 N C -0.490 175.058 175.510 0.064 0.000 1.179 83 N CA -0.476 52.595 53.050 0.035 0.000 0.793 83 N CB 1.870 40.358 38.487 0.002 0.000 1.366 83 N HN 0.630 nan 8.380 nan 0.000 0.493 84 S N -0.214 115.495 115.700 0.016 0.000 3.631 84 S HA -0.190 4.279 4.470 -0.002 0.000 0.366 84 S C -0.045 174.567 174.600 0.020 0.000 0.993 84 S CA 0.100 58.301 58.200 0.003 0.000 1.167 84 S CB -1.600 61.589 63.200 -0.018 0.000 0.909 84 S HN 0.410 nan 8.310 nan 0.000 0.478 85 L N 1.446 122.693 121.223 0.040 0.000 2.500 85 L HA 0.163 4.502 4.340 -0.002 0.000 0.272 85 L C 1.108 177.999 176.870 0.035 0.000 1.149 85 L CA 0.434 55.315 54.840 0.069 0.000 0.897 85 L CB 0.274 42.362 42.059 0.048 0.000 1.178 85 L HN 0.317 nan 8.230 nan 0.000 0.473 86 R N 4.563 125.083 120.500 0.032 0.000 2.549 86 R HA 0.267 4.606 4.340 -0.002 0.000 0.267 86 R C -1.566 174.753 176.300 0.031 0.000 1.045 86 R CA -1.584 54.525 56.100 0.014 0.000 1.115 86 R CB 0.254 30.549 30.300 -0.009 0.000 1.121 86 R HN 0.301 nan 8.270 nan 0.000 0.543 87 P HA -0.147 nan 4.420 nan 0.000 0.218 87 P C 0.229 177.548 177.300 0.032 0.000 1.148 87 P CA 1.185 64.299 63.100 0.024 0.000 0.822 87 P CB 0.293 32.001 31.700 0.014 0.000 0.784 88 E N -0.572 119.643 120.200 0.025 0.000 2.265 88 E HA -0.142 4.207 4.350 -0.002 0.000 0.196 88 E C 1.384 178.013 176.600 0.049 0.000 0.996 88 E CA 0.892 57.307 56.400 0.025 0.000 0.832 88 E CB -0.861 28.843 29.700 0.008 0.000 0.756 88 E HN 0.346 nan 8.360 nan 0.000 0.491 89 D N 0.001 120.454 120.400 0.089 0.000 2.347 89 D HA -0.043 4.596 4.640 -0.002 0.000 0.215 89 D C 0.026 176.455 176.300 0.216 0.000 0.976 89 D CA 0.507 54.627 54.000 0.200 0.000 0.884 89 D CB -0.161 40.816 40.800 0.296 0.000 0.915 89 D HN 0.041 nan 8.370 nan 0.000 0.526 90 T N 1.688 116.315 114.554 0.120 0.000 2.758 90 T HA 0.335 4.684 4.350 -0.002 0.000 0.281 90 T C 0.214 174.937 174.700 0.038 0.000 0.963 90 T CA 0.137 62.292 62.100 0.093 0.000 1.201 90 T CB 0.321 69.219 68.868 0.049 0.000 0.906 90 T HN 0.146 nan 8.240 nan 0.000 0.528 91 A N 3.359 126.191 122.820 0.020 0.000 2.540 91 A HA 0.627 4.946 4.320 -0.002 0.000 0.291 91 A C -0.984 176.491 177.584 -0.182 0.000 1.083 91 A CA -0.810 51.134 52.037 -0.155 0.000 0.650 91 A CB 1.031 19.805 19.000 -0.377 0.000 1.292 91 A HN 0.502 nan 8.150 nan 0.000 0.435 92 V N 1.502 121.268 119.914 -0.246 0.000 2.389 92 V HA 0.282 4.401 4.120 -0.002 0.000 0.264 92 V C -1.042 174.710 176.094 -0.571 0.000 1.049 92 V CA 0.108 62.207 62.300 -0.335 0.000 0.932 92 V CB -0.395 31.230 31.823 -0.329 0.000 1.011 92 V HN 0.610 nan 8.190 nan 0.000 0.475 93 Y N 4.934 125.025 120.300 -0.348 0.000 2.383 93 Y HA 0.482 5.031 4.550 -0.002 0.000 0.344 93 Y C 0.019 175.795 175.900 -0.208 0.000 0.986 93 Y CA -0.165 57.820 58.100 -0.192 0.000 1.175 93 Y CB 0.617 39.012 38.460 -0.109 0.000 1.152 93 Y HN 0.537 nan 8.280 nan 0.000 0.511 94 Y N 1.626 122.027 120.300 0.168 0.000 2.420 94 Y HA 0.474 5.023 4.550 -0.002 0.000 0.334 94 Y C -0.002 175.863 175.900 -0.059 0.000 1.094 94 Y CA -1.084 57.042 58.100 0.043 0.000 1.126 94 Y CB 1.333 39.738 38.460 -0.092 0.000 1.217 94 Y HN 0.549 nan 8.280 nan 0.000 0.462 95 c N 2.979 121.494 118.600 -0.142 0.000 2.303 95 c HA 0.955 5.524 4.570 -0.002 0.000 0.326 95 c C -0.260 173.627 174.090 -0.338 0.000 1.285 95 c CA -0.188 55.748 56.329 -0.655 0.000 1.675 95 c CB -1.283 40.700 42.510 -0.877 0.000 2.289 95 c HN 0.903 nan 8.230 nan 0.000 0.512 96 A N 5.379 127.999 122.820 -0.333 0.000 2.594 96 A HA 0.743 5.062 4.320 -0.002 0.000 0.291 96 A C -1.177 176.325 177.584 -0.137 0.000 1.105 96 A CA -0.743 51.197 52.037 -0.161 0.000 0.694 96 A CB 1.008 19.998 19.000 -0.017 0.000 1.291 96 A HN 0.859 nan 8.150 nan 0.000 0.410 97 K N -0.010 120.230 120.400 -0.266 0.000 2.202 97 K HA 0.274 4.593 4.320 -0.002 0.000 0.264 97 K C -1.149 175.454 176.600 0.006 0.000 1.010 97 K CA 0.098 56.198 56.287 -0.312 0.000 0.940 97 K CB 0.860 32.790 32.500 -0.949 0.000 0.983 97 K HN 0.597 nan 8.250 nan 0.000 0.475 98 W N 3.743 125.099 121.300 0.093 0.000 2.632 98 W HA 0.289 4.949 4.660 -0.001 0.000 0.328 98 W C -0.454 176.264 176.519 0.331 0.000 1.044 98 W CA -0.927 56.580 57.345 0.270 0.000 1.225 98 W CB 0.622 30.232 29.460 0.249 0.000 1.396 98 W HN 0.507 nan 8.180 nan 0.000 0.499 99 L N 5.654 126.979 121.223 0.170 0.000 2.607 99 L HA 0.370 4.709 4.340 -0.002 0.000 0.228 99 L C 1.180 177.758 176.870 -0.487 0.000 1.123 99 L CA 0.646 55.428 54.840 -0.097 0.000 0.890 99 L CB -0.680 41.371 42.059 -0.013 0.000 1.103 99 L HN 0.769 nan 8.230 nan 0.000 0.468 100 G N -0.930 107.144 108.800 -1.210 0.000 2.746 100 G HA2 0.161 4.120 3.960 -0.002 0.000 0.685 100 G HA3 0.161 4.120 3.960 -0.002 0.000 0.685 100 G C 0.373 174.978 174.900 -0.491 0.000 1.350 100 G CA -0.550 43.857 45.100 -1.155 0.000 0.837 100 G HN 0.618 nan 8.290 nan 0.000 0.564 101 G N -0.028 108.617 108.800 -0.259 0.000 2.591 101 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.298 101 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.298 101 G C 0.681 175.416 174.900 -0.275 0.000 1.195 101 G CA 1.316 46.321 45.100 -0.159 0.000 0.989 101 G HN 1.710 nan 8.290 nan 0.000 0.551 102 R N 0.854 121.124 120.500 -0.383 0.000 2.659 102 R HA 0.290 4.629 4.340 -0.002 0.000 0.418 102 R C -1.021 175.211 176.300 -0.113 0.000 1.076 102 R CA -0.313 55.277 56.100 -0.851 0.000 1.093 102 R CB 0.706 30.721 30.300 -0.474 0.000 1.400 102 R HN 0.405 nan 8.270 nan 0.000 0.583 103 D N 0.756 121.226 120.400 0.117 0.000 2.185 103 D HA 0.244 4.883 4.640 -0.002 0.000 0.247 103 D C -0.345 176.252 176.300 0.495 0.000 1.027 103 D CA -0.277 53.842 54.000 0.197 0.000 0.861 103 D CB 1.342 42.127 40.800 -0.025 0.000 1.202 103 D HN 0.064 nan 8.370 nan 0.000 0.453 104 W N 1.512 123.000 121.300 0.314 0.000 2.967 104 W HA 0.702 5.361 4.660 -0.001 0.000 0.342 104 W C -1.371 175.360 176.519 0.353 0.000 1.162 104 W CA -1.168 56.392 57.345 0.357 0.000 1.085 104 W CB 0.616 30.243 29.460 0.277 0.000 1.460 104 W HN 0.465 nan 8.180 nan 0.000 0.584 105 Y N -2.741 117.735 120.300 0.294 0.000 2.713 105 Y HA 0.380 4.929 4.550 -0.001 0.000 0.335 105 Y C -0.519 175.466 175.900 0.143 0.000 1.222 105 Y CA -1.545 56.623 58.100 0.115 0.000 1.061 105 Y CB 0.628 39.093 38.460 0.007 0.000 1.314 105 Y HN 0.602 nan 8.280 nan 0.000 0.453 106 D N 0.738 121.193 120.400 0.093 0.000 2.737 106 D HA -0.214 4.425 4.640 -0.002 0.000 0.238 106 D C -0.228 176.044 176.300 -0.047 0.000 1.157 106 D CA 1.019 54.995 54.000 -0.039 0.000 0.694 106 D CB -0.325 40.353 40.800 -0.204 0.000 1.021 106 D HN 0.753 nan 8.370 nan 0.000 0.420 107 R N 0.315 120.854 120.500 0.064 0.000 2.543 107 R HA 0.397 4.736 4.340 -0.002 0.000 0.277 107 R C 1.104 177.416 176.300 0.021 0.000 1.074 107 R CA 0.294 56.424 56.100 0.050 0.000 1.076 107 R CB 0.498 30.845 30.300 0.078 0.000 0.993 107 R HN 0.203 nan 8.270 nan 0.000 0.459 108 G N 1.310 110.129 108.800 0.031 0.000 2.588 108 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.278 108 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.278 108 G C 0.300 175.304 174.900 0.175 0.000 1.307 108 G CA -0.389 44.749 45.100 0.065 0.000 1.016 108 G HN 0.634 nan 8.290 nan 0.000 0.503 109 Q N -0.409 119.478 119.800 0.146 0.000 2.137 109 Q HA 0.186 4.525 4.340 -0.002 0.000 0.198 109 Q C 1.376 177.516 176.000 0.234 0.000 0.960 109 Q CA 1.180 57.091 55.803 0.180 0.000 0.847 109 Q CB -0.276 28.519 28.738 0.095 0.000 0.915 109 Q HN 1.190 nan 8.270 nan 0.000 0.448 110 G N 0.621 109.488 108.800 0.112 0.000 2.612 110 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.686 110 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.686 110 G C -0.546 174.297 174.900 -0.094 0.000 1.274 110 G CA -0.351 44.679 45.100 -0.117 0.000 0.849 110 G HN 0.300 nan 8.290 nan 0.000 0.595 111 T N -2.382 112.106 114.554 -0.111 0.000 2.893 111 T HA 0.660 5.009 4.350 -0.002 0.000 0.293 111 T C -0.376 174.290 174.700 -0.056 0.000 1.027 111 T CA -0.544 61.524 62.100 -0.052 0.000 0.988 111 T CB 2.267 71.131 68.868 -0.007 0.000 1.043 111 T HN 1.060 nan 8.240 nan 0.000 0.461 112 Q N 1.792 121.568 119.800 -0.040 0.000 2.295 112 Q HA 0.531 4.870 4.340 -0.002 0.000 0.259 112 Q C -1.260 174.746 176.000 0.009 0.000 0.976 112 Q CA -0.349 55.443 55.803 -0.019 0.000 0.923 112 Q CB 0.578 29.304 28.738 -0.020 0.000 1.185 112 Q HN 0.679 nan 8.270 nan 0.000 0.410 113 V N 4.317 124.274 119.914 0.072 0.000 2.384 113 V HA 0.598 4.717 4.120 -0.002 0.000 0.287 113 V C -0.335 175.804 176.094 0.074 0.000 1.020 113 V CA -0.545 61.789 62.300 0.057 0.000 0.850 113 V CB 1.695 33.550 31.823 0.052 0.000 0.987 113 V HN 0.852 nan 8.190 nan 0.000 0.436 114 T N 4.335 118.908 114.554 0.030 0.000 3.011 114 T HA 0.540 4.889 4.350 -0.002 0.000 0.303 114 T C -1.523 173.187 174.700 0.016 0.000 0.997 114 T CA -0.411 61.706 62.100 0.029 0.000 1.007 114 T CB 1.464 70.342 68.868 0.016 0.000 1.017 114 T HN 0.570 nan 8.240 nan 0.000 0.443 115 V N 6.435 126.364 119.914 0.024 0.000 2.378 115 V HA 0.699 4.818 4.120 -0.002 0.000 0.288 115 V C 0.514 176.615 176.094 0.012 0.000 1.016 115 V CA -0.253 62.055 62.300 0.014 0.000 0.840 115 V CB 1.358 33.193 31.823 0.020 0.000 0.994 115 V HN 1.179 nan 8.190 nan 0.000 0.431 116 S N 0.000 115.703 115.700 0.005 0.000 2.498 116 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 116 S CA 0.000 58.202 58.200 0.004 0.000 1.107 116 S CB 0.000 63.200 63.200 0.000 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517