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 1f7q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIEGDGILD KRSEDAGYDL LAAKEIHLLP GEVKVIPTGV KLMLPKGYWG DATA SEQUENCE LIIGKSSIGS KGLDVLGGVI DEGYRGEIGV IMINVSRKSI TLMERQKIAQ DATA SEQUENCE LIILPCKHEV LEQGKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.243 176.300 -0.094 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.096 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.118 0.000 1.302 2 I N 3.768 124.294 120.570 -0.073 0.000 2.379 2 I HA 0.414 4.584 4.170 0.000 0.000 0.290 2 I C 0.118 176.191 176.117 -0.075 0.000 1.063 2 I CA -0.451 60.811 61.300 -0.065 0.000 1.351 2 I CB -0.226 37.746 38.000 -0.047 0.000 1.410 2 I HN 0.687 nan 8.210 nan 0.000 0.505 3 I N 2.724 123.248 120.570 -0.078 0.000 2.797 3 I HA 0.664 4.834 4.170 0.000 0.000 0.307 3 I C -0.326 175.757 176.117 -0.056 0.000 1.033 3 I CA -0.742 60.511 61.300 -0.078 0.000 1.071 3 I CB 2.525 40.464 38.000 -0.101 0.000 1.255 3 I HN 0.552 nan 8.210 nan 0.000 0.445 4 E N 2.982 123.153 120.200 -0.049 0.000 2.621 4 E HA 0.606 4.956 4.350 0.000 0.000 0.263 4 E C -0.633 175.949 176.600 -0.031 0.000 1.033 4 E CA -0.383 55.994 56.400 -0.038 0.000 0.778 4 E CB 1.136 30.812 29.700 -0.040 0.000 1.426 4 E HN 1.140 nan 8.360 nan 0.000 0.394 5 G N 2.173 110.958 108.800 -0.026 0.000 2.356 5 G HA2 -0.037 3.923 3.960 0.000 0.000 0.288 5 G HA3 -0.037 3.923 3.960 0.000 0.000 0.288 5 G C -0.519 174.372 174.900 -0.014 0.000 1.302 5 G CA -0.465 44.624 45.100 -0.017 0.000 0.887 5 G HN 0.328 nan 8.290 nan 0.000 0.521 6 D N -0.551 119.845 120.400 -0.007 0.000 2.479 6 D HA 0.138 4.778 4.640 0.000 0.000 0.216 6 D C 2.177 178.479 176.300 0.002 0.000 1.110 6 D CA 0.842 54.840 54.000 -0.003 0.000 0.841 6 D CB 0.575 41.375 40.800 0.000 0.000 1.040 6 D HN 0.596 nan 8.370 nan 0.000 0.505 7 G N 1.044 109.846 108.800 0.004 0.000 2.807 7 G HA2 0.030 3.990 3.960 0.000 0.000 0.207 7 G HA3 0.030 3.990 3.960 0.000 0.000 0.207 7 G C 0.662 175.571 174.900 0.015 0.000 1.151 7 G CA 0.185 45.292 45.100 0.012 0.000 0.800 7 G HN 0.229 nan 8.290 nan 0.000 0.523 8 I N 0.018 120.592 120.570 0.007 0.000 2.647 8 I HA 0.537 4.707 4.170 0.000 0.000 0.295 8 I C -1.259 174.872 176.117 0.025 0.000 1.078 8 I CA -1.311 59.997 61.300 0.014 0.000 1.048 8 I CB 2.110 40.093 38.000 -0.029 0.000 1.239 8 I HN -0.192 nan 8.210 nan 0.000 0.421 9 L N 5.783 127.047 121.223 0.068 0.000 2.346 9 L HA 0.535 4.876 4.340 0.000 0.000 0.274 9 L C -0.129 176.837 176.870 0.161 0.000 1.007 9 L CA -0.949 53.938 54.840 0.079 0.000 0.818 9 L CB 1.382 43.477 42.059 0.059 0.000 1.284 9 L HN 0.503 nan 8.230 nan 0.000 0.424 10 D N 2.132 122.615 120.400 0.138 0.000 2.335 10 D HA 0.116 4.756 4.640 0.000 0.000 0.236 10 D C -0.247 176.142 176.300 0.148 0.000 1.297 10 D CA 0.491 54.615 54.000 0.206 0.000 0.906 10 D CB 0.935 41.800 40.800 0.109 0.000 1.164 10 D HN 0.558 nan 8.370 nan 0.000 0.469 11 K N -0.597 119.849 120.400 0.078 0.000 2.466 11 K HA 0.494 4.814 4.320 0.000 0.000 0.260 11 K C -0.424 176.135 176.600 -0.069 0.000 1.011 11 K CA -1.040 55.203 56.287 -0.074 0.000 0.871 11 K CB 1.752 34.066 32.500 -0.310 0.000 1.404 11 K HN 0.066 nan 8.250 nan 0.000 0.450 12 R N 0.578 121.032 120.500 -0.078 0.000 2.615 12 R HA 0.059 4.399 4.340 0.000 0.000 0.270 12 R C 1.091 177.344 176.300 -0.078 0.000 1.081 12 R CA 0.261 56.326 56.100 -0.058 0.000 1.154 12 R CB 0.791 31.061 30.300 -0.050 0.000 1.063 12 R HN 1.014 nan 8.270 nan 0.000 0.519 13 S N 0.258 115.925 115.700 -0.055 0.000 2.474 13 S HA -0.116 4.354 4.470 0.000 0.000 0.235 13 S C 1.119 175.682 174.600 -0.063 0.000 0.997 13 S CA 0.846 59.012 58.200 -0.057 0.000 0.949 13 S CB -0.066 63.113 63.200 -0.035 0.000 0.766 13 S HN 0.685 nan 8.310 nan 0.000 0.517 14 E N 0.973 121.138 120.200 -0.058 0.000 2.442 14 E HA 0.087 4.437 4.350 0.000 0.000 0.195 14 E C -0.690 175.867 176.600 -0.070 0.000 1.030 14 E CA 0.025 56.393 56.400 -0.054 0.000 0.869 14 E CB -0.360 29.316 29.700 -0.040 0.000 0.857 14 E HN 0.407 nan 8.360 nan 0.000 0.505 15 D N 1.193 121.535 120.400 -0.097 0.000 2.256 15 D HA 0.285 4.925 4.640 0.000 0.000 0.250 15 D C 0.630 176.830 176.300 -0.167 0.000 1.093 15 D CA 0.101 54.027 54.000 -0.124 0.000 0.882 15 D CB 1.796 42.510 40.800 -0.143 0.000 1.185 15 D HN 0.082 nan 8.370 nan 0.000 0.437 16 A N 2.218 124.951 122.820 -0.145 0.000 1.970 16 A HA 0.329 4.649 4.320 0.000 0.000 0.216 16 A C 1.070 178.516 177.584 -0.229 0.000 1.170 16 A CA 1.254 53.200 52.037 -0.152 0.000 0.645 16 A CB -0.025 18.916 19.000 -0.099 0.000 0.816 16 A HN 0.543 nan 8.150 nan 0.000 0.447 17 G N -2.689 105.957 108.800 -0.257 0.000 2.725 17 G HA2 0.531 4.491 3.960 0.000 0.000 0.288 17 G HA3 0.531 4.491 3.960 0.000 0.000 0.288 17 G C -1.393 173.292 174.900 -0.359 0.000 1.399 17 G CA -0.715 44.198 45.100 -0.312 0.000 0.859 17 G HN 0.087 nan 8.290 nan 0.000 0.479 18 Y N 0.556 120.835 120.300 -0.036 0.000 2.320 18 Y HA 0.354 4.904 4.550 0.001 0.000 0.334 18 Y C 0.132 176.021 175.900 -0.018 0.000 1.055 18 Y CA -0.884 57.200 58.100 -0.026 0.000 1.143 18 Y CB 1.083 39.527 38.460 -0.026 0.000 1.193 18 Y HN 0.248 nan 8.280 nan 0.000 0.477 19 D N 3.172 123.644 120.400 0.120 0.000 2.382 19 D HA 0.244 4.884 4.640 0.000 0.000 0.245 19 D C -0.467 175.877 176.300 0.073 0.000 1.120 19 D CA 0.122 54.165 54.000 0.071 0.000 0.890 19 D CB 0.874 41.700 40.800 0.043 0.000 1.201 19 D HN 0.412 nan 8.370 nan 0.000 0.433 20 L N 2.071 123.326 121.223 0.053 0.000 2.317 20 L HA 0.465 4.805 4.340 0.000 0.000 0.281 20 L C -0.112 176.778 176.870 0.033 0.000 1.024 20 L CA -0.799 54.067 54.840 0.043 0.000 0.810 20 L CB 1.033 43.117 42.059 0.043 0.000 1.240 20 L HN 0.096 nan 8.230 nan 0.000 0.427 21 L N 1.998 123.239 121.223 0.029 0.000 2.330 21 L HA 0.687 5.027 4.340 0.000 0.000 0.271 21 L C 0.276 177.160 176.870 0.024 0.000 1.013 21 L CA -0.885 53.969 54.840 0.024 0.000 0.816 21 L CB 1.807 43.879 42.059 0.021 0.000 1.287 21 L HN 0.639 nan 8.230 nan 0.000 0.435 22 A N 0.900 123.734 122.820 0.022 0.000 2.454 22 A HA 0.508 4.829 4.320 0.000 0.000 0.260 22 A C 0.974 178.572 177.584 0.024 0.000 1.106 22 A CA 0.355 52.406 52.037 0.024 0.000 0.780 22 A CB 0.778 19.792 19.000 0.024 0.000 1.044 22 A HN 0.960 nan 8.150 nan 0.000 0.498 23 A N 3.317 126.152 122.820 0.025 0.000 1.835 23 A HA 0.034 4.354 4.320 0.000 0.000 0.215 23 A C 1.310 178.907 177.584 0.022 0.000 1.199 23 A CA 1.913 53.963 52.037 0.022 0.000 0.615 23 A CB -0.344 18.670 19.000 0.023 0.000 0.838 23 A HN 0.927 nan 8.150 nan 0.000 0.444 24 K N -0.610 119.805 120.400 0.026 0.000 2.279 24 K HA 0.601 4.921 4.320 0.000 0.000 0.238 24 K C -0.554 176.070 176.600 0.040 0.000 1.084 24 K CA -0.706 55.599 56.287 0.029 0.000 0.885 24 K CB 0.892 33.407 32.500 0.026 0.000 1.319 24 K HN 0.123 nan 8.250 nan 0.000 0.494 25 E N 1.016 121.246 120.200 0.051 0.000 2.259 25 E HA 0.248 4.598 4.350 0.000 0.000 0.281 25 E C -1.054 175.616 176.600 0.117 0.000 1.027 25 E CA -0.551 55.896 56.400 0.078 0.000 0.838 25 E CB 0.672 30.428 29.700 0.094 0.000 1.066 25 E HN 0.420 nan 8.360 nan 0.000 0.401 26 I N 4.128 124.772 120.570 0.122 0.000 2.465 26 I HA 0.217 4.387 4.170 0.000 0.000 0.291 26 I C -0.845 175.392 176.117 0.200 0.000 1.014 26 I CA -0.999 60.391 61.300 0.151 0.000 1.093 26 I CB 1.467 39.515 38.000 0.080 0.000 1.267 26 I HN 0.567 nan 8.210 nan 0.000 0.431 27 H N 6.163 125.237 119.070 0.007 0.000 2.562 27 H HA 0.490 5.047 4.556 0.001 0.000 0.314 27 H C -0.915 174.417 175.328 0.007 0.000 1.079 27 H CA -0.367 55.684 56.048 0.006 0.000 1.349 27 H CB 1.126 30.891 29.762 0.006 0.000 1.432 27 H HN 0.293 nan 8.280 nan 0.000 0.479 28 L N 4.859 126.129 121.223 0.078 0.000 2.366 28 L HA 0.173 4.513 4.340 0.000 0.000 0.266 28 L C -0.547 176.345 176.870 0.036 0.000 1.010 28 L CA -0.249 54.621 54.840 0.050 0.000 0.879 28 L CB 0.597 42.672 42.059 0.027 0.000 1.228 28 L HN 0.415 nan 8.230 nan 0.000 0.439 29 L N 3.455 124.706 121.223 0.047 0.000 2.472 29 L HA 0.142 4.482 4.340 0.000 0.000 0.273 29 L C -1.862 175.020 176.870 0.020 0.000 1.254 29 L CA -1.198 53.662 54.840 0.034 0.000 0.823 29 L CB -0.336 41.745 42.059 0.036 0.000 1.096 29 L HN 0.282 nan 8.230 nan 0.000 0.521 30 P HA 0.123 nan 4.420 nan 0.000 0.267 30 P C 0.528 177.835 177.300 0.010 0.000 1.209 30 P CA 0.658 63.764 63.100 0.010 0.000 0.763 30 P CB 0.495 32.200 31.700 0.008 0.000 0.816 31 G N 1.709 110.514 108.800 0.009 0.000 2.153 31 G HA2 -0.273 3.687 3.960 0.000 0.000 0.252 31 G HA3 -0.273 3.687 3.960 0.000 0.000 0.252 31 G C 0.060 174.966 174.900 0.011 0.000 0.994 31 G CA -0.225 44.880 45.100 0.009 0.000 0.698 31 G HN 0.580 nan 8.290 nan 0.000 0.521 32 E N -0.314 119.894 120.200 0.014 0.000 2.191 32 E HA 0.536 4.886 4.350 0.000 0.000 0.278 32 E C -0.130 176.480 176.600 0.016 0.000 0.972 32 E CA -0.708 55.702 56.400 0.017 0.000 0.804 32 E CB 1.601 31.315 29.700 0.023 0.000 1.110 32 E HN 0.099 nan 8.360 nan 0.000 0.394 33 V N 4.522 124.445 119.914 0.015 0.000 2.435 33 V HA 0.424 4.544 4.120 0.000 0.000 0.290 33 V C -0.133 175.971 176.094 0.018 0.000 1.030 33 V CA -0.542 61.767 62.300 0.015 0.000 0.881 33 V CB 1.437 33.267 31.823 0.012 0.000 0.983 33 V HN 0.584 nan 8.190 nan 0.000 0.445 34 K N 2.879 123.291 120.400 0.020 0.000 2.501 34 K HA 0.535 4.855 4.320 0.000 0.000 0.252 34 K C -1.447 175.166 176.600 0.022 0.000 0.934 34 K CA -0.825 55.475 56.287 0.023 0.000 0.797 34 K CB 2.864 35.382 32.500 0.030 0.000 1.270 34 K HN 0.398 nan 8.250 nan 0.000 0.431 35 V N 4.809 124.736 119.914 0.023 0.000 2.387 35 V HA 0.083 4.203 4.120 0.000 0.000 0.260 35 V C 0.268 176.379 176.094 0.029 0.000 1.054 35 V CA -0.376 61.938 62.300 0.024 0.000 0.967 35 V CB 0.003 31.840 31.823 0.025 0.000 1.036 35 V HN 0.519 nan 8.190 nan 0.000 0.481 36 I N 9.054 129.641 120.570 0.029 0.000 2.421 36 I HA 0.237 4.408 4.170 0.000 0.000 0.291 36 I C -1.686 174.452 176.117 0.035 0.000 1.089 36 I CA -2.925 58.394 61.300 0.032 0.000 1.354 36 I CB 0.508 38.526 38.000 0.029 0.000 1.413 36 I HN 0.376 nan 8.210 nan 0.000 0.513 37 P HA 0.115 nan 4.420 nan 0.000 0.271 37 P C 0.534 177.856 177.300 0.036 0.000 1.216 37 P CA 0.017 63.141 63.100 0.039 0.000 0.776 37 P CB 1.020 32.740 31.700 0.034 0.000 0.881 38 T N -2.269 112.309 114.554 0.040 0.000 2.978 38 T HA 0.276 4.626 4.350 0.000 0.000 0.248 38 T C 1.263 175.979 174.700 0.027 0.000 1.018 38 T CA 0.718 62.839 62.100 0.034 0.000 1.026 38 T CB -0.771 68.121 68.868 0.040 0.000 1.032 38 T HN 0.620 nan 8.240 nan 0.000 0.485 39 G N 1.268 110.085 108.800 0.028 0.000 2.182 39 G HA2 -0.093 3.868 3.960 0.000 0.000 0.248 39 G HA3 -0.093 3.868 3.960 0.000 0.000 0.248 39 G C 0.066 174.972 174.900 0.009 0.000 1.042 39 G CA 0.389 45.499 45.100 0.017 0.000 0.775 39 G HN 1.681 nan 8.290 nan 0.000 0.501 40 V N -2.932 116.991 119.914 0.015 0.000 2.789 40 V HA 0.924 5.044 4.120 0.000 0.000 0.311 40 V C -0.317 175.778 176.094 0.002 0.000 1.073 40 V CA -1.308 60.993 62.300 0.001 0.000 0.921 40 V CB 1.981 33.803 31.823 -0.003 0.000 1.009 40 V HN 0.279 nan 8.190 nan 0.000 0.426 41 K N 4.338 124.723 120.400 -0.025 0.000 2.267 41 K HA 0.812 5.132 4.320 0.000 0.000 0.246 41 K C -1.345 175.229 176.600 -0.043 0.000 0.954 41 K CA -0.758 55.501 56.287 -0.046 0.000 0.824 41 K CB 2.367 34.822 32.500 -0.075 0.000 1.167 41 K HN 0.719 nan 8.250 nan 0.000 0.431 42 L N 1.293 122.493 121.223 -0.038 0.000 2.303 42 L HA 0.569 4.909 4.340 0.000 0.000 0.256 42 L C -0.674 176.178 176.870 -0.030 0.000 1.034 42 L CA -0.914 53.906 54.840 -0.034 0.000 0.832 42 L CB 2.067 44.122 42.059 -0.006 0.000 1.403 42 L HN 0.577 nan 8.230 nan 0.000 0.419 43 M N 2.482 122.063 119.600 -0.031 0.000 2.353 43 M HA 0.392 4.872 4.480 0.000 0.000 0.218 43 M C -1.370 174.924 176.300 -0.009 0.000 1.044 43 M CA -0.417 54.872 55.300 -0.018 0.000 0.615 43 M CB 0.536 33.119 32.600 -0.029 0.000 1.531 43 M HN 0.383 nan 8.290 nan 0.000 0.378 44 L N 4.912 126.147 121.223 0.021 0.000 2.601 44 L HA 0.116 4.457 4.340 0.000 0.000 0.277 44 L C -1.564 175.337 176.870 0.051 0.000 1.219 44 L CA -1.129 53.734 54.840 0.039 0.000 0.915 44 L CB -0.257 41.867 42.059 0.108 0.000 1.160 44 L HN 0.363 nan 8.230 nan 0.000 0.494 45 P HA -0.033 nan 4.420 nan 0.000 0.266 45 P C -0.841 176.569 177.300 0.183 0.000 1.193 45 P CA -0.140 62.979 63.100 0.032 0.000 0.770 45 P CB 0.350 31.976 31.700 -0.125 0.000 0.836 46 K N 1.151 121.648 120.400 0.160 0.000 2.524 46 K HA 0.239 4.560 4.320 0.000 0.000 0.279 46 K C 1.471 178.224 176.600 0.254 0.000 0.993 46 K CA 0.851 57.237 56.287 0.166 0.000 1.030 46 K CB -0.630 31.933 32.500 0.106 0.000 0.891 46 K HN 0.817 nan 8.250 nan 0.000 0.488 47 G N 1.050 109.947 108.800 0.162 0.000 2.225 47 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 47 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 47 G C -0.484 174.399 174.900 -0.028 0.000 0.988 47 G CA -0.013 45.118 45.100 0.052 0.000 0.625 47 G HN 0.506 nan 8.290 nan 0.000 0.527 48 Y N 0.035 120.415 120.300 0.134 0.000 2.568 48 Y HA 0.755 5.305 4.550 -0.000 0.000 0.327 48 Y C 0.701 176.755 175.900 0.256 0.000 1.163 48 Y CA -0.782 57.417 58.100 0.164 0.000 1.219 48 Y CB 0.890 39.384 38.460 0.057 0.000 1.308 48 Y HN 0.417 nan 8.280 nan 0.000 0.503 49 W N -0.800 120.621 121.300 0.201 0.000 3.029 49 W HA 0.781 5.440 4.660 -0.001 0.000 0.339 49 W C -1.145 175.452 176.519 0.130 0.000 1.198 49 W CA -2.072 55.349 57.345 0.128 0.000 1.148 49 W CB 1.334 30.838 29.460 0.074 0.000 1.451 49 W HN 0.777 nan 8.180 nan 0.000 0.564 50 G N 2.076 110.966 108.800 0.151 0.000 2.370 50 G HA2 0.502 4.462 3.960 0.000 0.000 0.317 50 G HA3 0.502 4.462 3.960 0.000 0.000 0.317 50 G C -1.976 172.879 174.900 -0.075 0.000 1.162 50 G CA -0.766 44.303 45.100 -0.052 0.000 0.922 50 G HN 0.453 nan 8.290 nan 0.000 0.454 51 L N 4.393 125.418 121.223 -0.330 0.000 2.264 51 L HA 0.519 4.859 4.340 0.000 0.000 0.289 51 L C -0.448 176.405 176.870 -0.029 0.000 1.044 51 L CA -0.880 53.854 54.840 -0.177 0.000 0.807 51 L CB 0.874 42.707 42.059 -0.376 0.000 1.192 51 L HN 0.294 nan 8.230 nan 0.000 0.425 52 I N 7.017 127.619 120.570 0.053 0.000 2.325 52 I HA 0.307 4.477 4.170 0.000 0.000 0.291 52 I C -0.076 176.065 176.117 0.040 0.000 1.019 52 I CA -0.152 61.173 61.300 0.042 0.000 1.302 52 I CB 0.935 38.965 38.000 0.050 0.000 1.401 52 I HN 0.583 nan 8.210 nan 0.000 0.485 53 I N 4.967 125.552 120.570 0.025 0.000 2.439 53 I HA 0.334 4.505 4.170 0.000 0.000 0.285 53 I C 0.914 177.042 176.117 0.019 0.000 1.021 53 I CA -0.528 60.785 61.300 0.022 0.000 1.091 53 I CB 1.960 39.967 38.000 0.011 0.000 1.242 53 I HN 0.650 nan 8.210 nan 0.000 0.439 54 G N 4.505 113.317 108.800 0.020 0.000 2.647 54 G HA2 0.029 3.989 3.960 0.000 0.000 0.234 54 G HA3 0.029 3.989 3.960 0.000 0.000 0.234 54 G C -0.161 174.746 174.900 0.012 0.000 1.252 54 G CA -0.224 44.886 45.100 0.017 0.000 0.846 54 G HN 0.447 nan 8.290 nan 0.000 0.589 55 K N 0.244 120.651 120.400 0.011 0.000 2.258 55 K HA 0.265 4.585 4.320 0.000 0.000 0.284 55 K C 1.694 178.298 176.600 0.006 0.000 1.051 55 K CA 0.395 56.686 56.287 0.007 0.000 0.923 55 K CB 1.133 33.638 32.500 0.008 0.000 1.046 55 K HN 0.504 nan 8.250 nan 0.000 0.474 56 S N 1.923 117.625 115.700 0.003 0.000 2.378 56 S HA -0.296 4.174 4.470 0.000 0.000 0.229 56 S C 1.786 176.387 174.600 0.002 0.000 1.052 56 S CA 2.095 60.296 58.200 0.003 0.000 1.084 56 S CB -0.850 62.350 63.200 0.001 0.000 0.950 56 S HN 0.667 nan 8.310 nan 0.000 0.440 57 S N 3.224 118.924 115.700 0.002 0.000 2.402 57 S HA -0.088 4.383 4.470 0.000 0.000 0.233 57 S C 1.929 176.529 174.600 0.001 0.000 1.030 57 S CA 1.188 59.388 58.200 0.001 0.000 1.003 57 S CB -1.098 62.102 63.200 0.000 0.000 0.813 57 S HN 0.889 nan 8.310 nan 0.000 0.477 58 I N -0.598 119.974 120.570 0.003 0.000 3.812 58 I HA 0.397 4.568 4.170 0.000 0.000 0.320 58 I C 1.473 177.592 176.117 0.004 0.000 1.276 58 I CA 0.745 62.047 61.300 0.003 0.000 1.164 58 I CB -1.162 36.841 38.000 0.005 0.000 1.009 58 I HN 0.324 nan 8.210 nan 0.000 0.431 59 G N 0.644 109.446 108.800 0.004 0.000 2.719 59 G HA2 0.002 3.962 3.960 0.000 0.000 0.211 59 G HA3 0.002 3.962 3.960 0.000 0.000 0.211 59 G C 1.371 176.273 174.900 0.003 0.000 1.140 59 G CA 0.374 45.476 45.100 0.004 0.000 0.790 59 G HN 0.417 nan 8.290 nan 0.000 0.529 60 S N 0.515 116.216 115.700 0.002 0.000 2.406 60 S HA 0.034 4.504 4.470 0.000 0.000 0.224 60 S C 1.776 176.376 174.600 -0.001 0.000 1.030 60 S CA 0.391 58.591 58.200 0.000 0.000 0.958 60 S CB -0.009 63.191 63.200 -0.000 0.000 0.811 60 S HN 0.289 nan 8.310 nan 0.000 0.489 61 K N 1.303 121.702 120.400 -0.001 0.000 2.699 61 K HA 0.114 4.434 4.320 0.000 0.000 0.205 61 K C 0.901 177.499 176.600 -0.004 0.000 1.008 61 K CA 0.360 56.644 56.287 -0.004 0.000 1.100 61 K CB -0.487 32.010 32.500 -0.005 0.000 0.878 61 K HN 0.437 nan 8.250 nan 0.000 0.496 62 G N 1.110 109.909 108.800 -0.002 0.000 2.160 62 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 62 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 62 G C -0.183 174.718 174.900 0.001 0.000 1.022 62 G CA -0.136 44.963 45.100 -0.001 0.000 0.741 62 G HN 0.252 nan 8.290 nan 0.000 0.508 63 L N -0.284 120.941 121.223 0.002 0.000 2.381 63 L HA 0.665 5.005 4.340 0.000 0.000 0.268 63 L C -0.785 176.089 176.870 0.007 0.000 0.997 63 L CA -1.081 53.762 54.840 0.005 0.000 0.818 63 L CB 2.172 44.235 42.059 0.005 0.000 1.310 63 L HN 0.114 nan 8.230 nan 0.000 0.416 64 D N 1.447 121.852 120.400 0.008 0.000 2.408 64 D HA 0.363 5.003 4.640 0.000 0.000 0.243 64 D C -1.003 175.304 176.300 0.012 0.000 1.075 64 D CA -0.285 53.721 54.000 0.009 0.000 0.832 64 D CB 2.028 42.833 40.800 0.009 0.000 1.162 64 D HN 0.068 nan 8.370 nan 0.000 0.515 65 V N 5.796 125.718 119.914 0.013 0.000 2.339 65 V HA 0.210 4.330 4.120 0.000 0.000 0.261 65 V C 0.693 176.798 176.094 0.018 0.000 1.058 65 V CA -0.466 61.844 62.300 0.016 0.000 0.897 65 V CB 0.038 31.871 31.823 0.018 0.000 1.052 65 V HN 0.518 nan 8.190 nan 0.000 0.480 66 L N 3.187 124.420 121.223 0.016 0.000 2.470 66 L HA 0.440 4.780 4.340 0.000 0.000 0.243 66 L C 1.498 178.379 176.870 0.020 0.000 1.227 66 L CA -0.251 54.598 54.840 0.016 0.000 0.824 66 L CB -0.067 41.999 42.059 0.011 0.000 1.175 66 L HN 0.701 nan 8.230 nan 0.000 0.503 67 G N 0.166 108.977 108.800 0.018 0.000 2.721 67 G HA2 0.097 4.057 3.960 0.000 0.000 0.291 67 G HA3 0.097 4.057 3.960 0.000 0.000 0.291 67 G C 0.337 175.255 174.900 0.029 0.000 0.451 67 G CA 0.349 45.463 45.100 0.022 0.000 1.150 67 G HN 0.879 nan 8.290 nan 0.000 0.217 68 G N 1.365 110.201 108.800 0.059 0.000 3.205 68 G HA2 0.505 4.465 3.960 0.000 0.000 0.343 68 G HA3 0.505 4.465 3.960 0.000 0.000 0.343 68 G C -0.619 174.367 174.900 0.142 0.000 1.305 68 G CA -0.399 44.745 45.100 0.072 0.000 1.120 68 G HN 0.746 nan 8.290 nan 0.000 0.472 69 V N 4.253 124.238 119.914 0.118 0.000 2.443 69 V HA 0.375 4.495 4.120 0.000 0.000 0.293 69 V C -0.584 175.583 176.094 0.121 0.000 1.021 69 V CA -0.927 61.502 62.300 0.214 0.000 0.848 69 V CB 1.660 33.538 31.823 0.092 0.000 0.998 69 V HN 0.486 nan 8.190 nan 0.000 0.424 70 I N 3.786 124.484 120.570 0.212 0.000 2.328 70 I HA 0.389 4.559 4.170 0.000 0.000 0.287 70 I C 0.229 176.482 176.117 0.226 0.000 1.012 70 I CA -0.417 60.957 61.300 0.124 0.000 1.195 70 I CB 1.186 39.279 38.000 0.154 0.000 1.350 70 I HN 0.531 nan 8.210 nan 0.000 0.464 71 D N 5.139 125.629 120.400 0.151 0.000 2.372 71 D HA -0.009 4.631 4.640 0.000 0.000 0.243 71 D C 1.212 177.642 176.300 0.218 0.000 1.121 71 D CA -0.060 54.046 54.000 0.176 0.000 0.898 71 D CB 1.732 42.593 40.800 0.101 0.000 1.202 71 D HN 0.572 nan 8.370 nan 0.000 0.428 72 E N 1.789 122.109 120.200 0.200 0.000 2.147 72 E HA -0.210 4.140 4.350 0.000 0.000 0.199 72 E C 1.624 178.305 176.600 0.134 0.000 1.005 72 E CA 1.498 58.002 56.400 0.173 0.000 0.810 72 E CB -0.105 29.683 29.700 0.146 0.000 0.736 72 E HN 0.632 nan 8.360 nan 0.000 0.460 73 G N -0.586 108.287 108.800 0.122 0.000 2.712 73 G HA2 -0.177 3.783 3.960 0.000 0.000 0.212 73 G HA3 -0.177 3.783 3.960 0.000 0.000 0.212 73 G C 0.264 175.241 174.900 0.128 0.000 1.142 73 G CA -0.232 44.926 45.100 0.097 0.000 0.789 73 G HN 0.363 nan 8.290 nan 0.000 0.535 74 Y N 0.957 121.280 120.300 0.038 0.000 2.650 74 Y HA 0.269 4.819 4.550 0.001 0.000 0.331 74 Y C 1.437 177.352 175.900 0.026 0.000 1.165 74 Y CA -0.145 57.975 58.100 0.033 0.000 1.473 74 Y CB 0.528 39.014 38.460 0.045 0.000 1.224 74 Y HN 0.011 nan 8.280 nan 0.000 0.533 75 R N 3.711 123.937 120.500 -0.458 0.000 2.543 75 R HA 0.283 4.623 4.340 0.000 0.000 0.323 75 R C 0.605 176.572 176.300 -0.554 0.000 1.002 75 R CA 0.143 56.013 56.100 -0.384 0.000 1.106 75 R CB 0.163 30.352 30.300 -0.186 0.000 1.280 75 R HN 0.866 nan 8.270 nan 0.000 0.549 76 G N -0.424 107.673 108.800 -1.173 0.000 2.510 76 G HA2 0.041 4.001 3.960 0.000 0.000 0.280 76 G HA3 0.041 4.001 3.960 0.000 0.000 0.280 76 G C -1.013 173.653 174.900 -0.390 0.000 1.386 76 G CA -0.470 44.190 45.100 -0.732 0.000 1.047 76 G HN 0.242 nan 8.290 nan 0.000 0.527 77 E N -0.716 119.445 120.200 -0.064 0.000 2.283 77 E HA 0.224 4.574 4.350 0.000 0.000 0.278 77 E C -0.294 176.443 176.600 0.228 0.000 1.027 77 E CA -0.435 56.002 56.400 0.061 0.000 0.843 77 E CB 0.740 30.468 29.700 0.047 0.000 1.062 77 E HN 0.211 nan 8.360 nan 0.000 0.401 78 I N 3.403 124.090 120.570 0.194 0.000 2.471 78 I HA 0.214 4.384 4.170 0.000 0.000 0.286 78 I C 0.715 176.900 176.117 0.114 0.000 1.079 78 I CA 0.192 61.609 61.300 0.195 0.000 1.398 78 I CB 1.082 39.166 38.000 0.139 0.000 1.403 78 I HN 0.494 nan 8.210 nan 0.000 0.530 79 G N 5.185 114.038 108.800 0.088 0.000 2.482 79 G HA2 0.636 4.597 3.960 0.000 0.000 0.317 79 G HA3 0.636 4.597 3.960 0.000 0.000 0.317 79 G C -1.232 173.688 174.900 0.034 0.000 1.241 79 G CA -0.410 44.723 45.100 0.056 0.000 0.967 79 G HN 0.336 nan 8.290 nan 0.000 0.482 80 V N 2.704 122.637 119.914 0.032 0.000 2.378 80 V HA 0.336 4.456 4.120 0.000 0.000 0.288 80 V C 0.167 176.274 176.094 0.022 0.000 1.016 80 V CA -0.590 61.725 62.300 0.026 0.000 0.840 80 V CB 1.035 32.875 31.823 0.028 0.000 0.994 80 V HN 0.598 nan 8.190 nan 0.000 0.431 81 I N 6.126 126.705 120.570 0.016 0.000 2.474 81 I HA 0.458 4.628 4.170 0.000 0.000 0.287 81 I C 0.093 176.220 176.117 0.015 0.000 1.048 81 I CA 0.326 61.635 61.300 0.014 0.000 1.383 81 I CB 0.769 38.774 38.000 0.008 0.000 1.412 81 I HN 0.486 nan 8.210 nan 0.000 0.531 82 M N 6.511 126.121 119.600 0.016 0.000 2.569 82 M HA 0.574 5.054 4.480 0.000 0.000 0.279 82 M C -1.210 175.099 176.300 0.014 0.000 1.253 82 M CA -0.550 54.759 55.300 0.015 0.000 0.867 82 M CB 3.125 35.735 32.600 0.016 0.000 1.727 82 M HN 0.340 nan 8.290 nan 0.000 0.467 83 I N 1.201 121.778 120.570 0.012 0.000 2.545 83 I HA 0.341 4.511 4.170 0.000 0.000 0.292 83 I C -0.453 175.669 176.117 0.010 0.000 1.040 83 I CA -0.840 60.467 61.300 0.011 0.000 1.068 83 I CB 2.002 40.007 38.000 0.009 0.000 1.251 83 I HN 0.614 nan 8.210 nan 0.000 0.424 84 N N 5.599 124.305 118.700 0.010 0.000 2.415 84 N HA 0.114 4.854 4.740 0.000 0.000 0.250 84 N C -0.052 175.461 175.510 0.006 0.000 1.127 84 N CA -0.125 52.930 53.050 0.008 0.000 0.945 84 N CB 1.349 39.841 38.487 0.009 0.000 1.196 84 N HN 0.517 nan 8.380 nan 0.000 0.499 85 V N 1.565 121.482 119.914 0.005 0.000 3.023 85 V HA 0.368 4.488 4.120 0.000 0.000 0.384 85 V C 0.367 176.462 176.094 0.002 0.000 1.289 85 V CA -0.412 61.890 62.300 0.004 0.000 1.383 85 V CB -1.186 30.640 31.823 0.004 0.000 1.388 85 V HN 0.534 nan 8.190 nan 0.000 0.551 86 S N 0.185 115.886 115.700 0.002 0.000 2.806 86 S HA 0.634 5.104 4.470 0.000 0.000 0.306 86 S C 0.347 174.947 174.600 0.001 0.000 1.167 86 S CA -1.048 57.152 58.200 0.000 0.000 0.847 86 S CB 1.955 65.154 63.200 -0.002 0.000 1.216 86 S HN 0.229 nan 8.310 nan 0.000 0.532 87 R N 0.915 121.414 120.500 -0.000 0.000 2.334 87 R HA 0.286 4.626 4.340 0.000 0.000 0.220 87 R C -0.004 176.296 176.300 -0.000 0.000 0.917 87 R CA 0.141 56.242 56.100 0.000 0.000 1.073 87 R CB -0.895 29.406 30.300 0.000 0.000 1.056 87 R HN 0.796 nan 8.270 nan 0.000 0.506 88 K N -1.082 119.316 120.400 -0.003 0.000 2.443 88 K HA 0.455 4.775 4.320 0.000 0.000 0.251 88 K C -0.704 175.890 176.600 -0.010 0.000 0.972 88 K CA -0.701 55.582 56.287 -0.006 0.000 0.833 88 K CB 1.565 34.059 32.500 -0.010 0.000 1.317 88 K HN -0.317 nan 8.250 nan 0.000 0.441 89 S N 1.371 117.062 115.700 -0.014 0.000 2.549 89 S HA 0.282 4.752 4.470 0.000 0.000 0.279 89 S C -0.032 174.539 174.600 -0.048 0.000 1.321 89 S CA -0.445 57.741 58.200 -0.023 0.000 1.054 89 S CB -0.108 63.079 63.200 -0.022 0.000 0.899 89 S HN 0.392 nan 8.310 nan 0.000 0.497 90 I N 2.599 123.138 120.570 -0.052 0.000 2.436 90 I HA 0.245 4.415 4.170 0.000 0.000 0.289 90 I C -0.206 175.854 176.117 -0.096 0.000 1.010 90 I CA -0.420 60.842 61.300 -0.063 0.000 1.098 90 I CB 2.075 40.056 38.000 -0.032 0.000 1.266 90 I HN 0.415 nan 8.210 nan 0.000 0.434 91 T N 7.191 121.662 114.554 -0.138 0.000 2.749 91 T HA 0.496 4.846 4.350 0.000 0.000 0.287 91 T C -0.085 174.572 174.700 -0.072 0.000 0.970 91 T CA -0.375 61.620 62.100 -0.174 0.000 0.980 91 T CB 0.705 69.396 68.868 -0.294 0.000 0.924 91 T HN 0.270 nan 8.240 nan 0.000 0.456 92 L N 4.346 125.554 121.223 -0.026 0.000 2.292 92 L HA 0.518 4.858 4.340 0.000 0.000 0.284 92 L C 0.224 177.101 176.870 0.012 0.000 1.065 92 L CA -0.587 54.252 54.840 -0.002 0.000 0.806 92 L CB 1.113 43.180 42.059 0.013 0.000 1.175 92 L HN 0.476 nan 8.230 nan 0.000 0.431 93 M N 1.878 121.483 119.600 0.009 0.000 2.444 93 M HA 0.306 4.786 4.480 0.000 0.000 0.319 93 M C 0.086 176.398 176.300 0.020 0.000 1.183 93 M CA -0.587 54.723 55.300 0.017 0.000 1.032 93 M CB 1.318 33.924 32.600 0.009 0.000 1.569 93 M HN 0.465 nan 8.290 nan 0.000 0.468 94 E N 1.308 121.522 120.200 0.023 0.000 2.467 94 E HA -0.062 4.288 4.350 0.000 0.000 0.264 94 E C -0.164 176.446 176.600 0.016 0.000 1.020 94 E CA 0.457 56.869 56.400 0.021 0.000 0.945 94 E CB 0.251 29.963 29.700 0.020 0.000 0.942 94 E HN 0.509 nan 8.360 nan 0.000 0.449 95 R N 0.488 120.998 120.500 0.016 0.000 3.847 95 R HA -0.264 4.077 4.340 0.000 0.000 0.304 95 R C 0.035 176.343 176.300 0.014 0.000 1.203 95 R CA 0.657 56.766 56.100 0.015 0.000 0.835 95 R CB -1.776 28.531 30.300 0.012 0.000 1.253 95 R HN 0.629 nan 8.270 nan 0.000 0.516 96 Q N 1.846 121.654 119.800 0.015 0.000 2.261 96 Q HA 0.198 4.538 4.340 0.000 0.000 0.252 96 Q C -0.517 175.492 176.000 0.015 0.000 0.915 96 Q CA -0.373 55.438 55.803 0.013 0.000 0.915 96 Q CB 0.860 29.605 28.738 0.011 0.000 1.204 96 Q HN 0.048 nan 8.270 nan 0.000 0.421 97 K N 4.956 125.364 120.400 0.013 0.000 2.378 97 K HA 0.071 4.392 4.320 0.000 0.000 0.288 97 K C 0.714 177.323 176.600 0.015 0.000 1.057 97 K CA 0.142 56.438 56.287 0.015 0.000 0.971 97 K CB 0.227 32.735 32.500 0.013 0.000 0.975 97 K HN 0.627 nan 8.250 nan 0.000 0.475 98 I N -1.023 119.558 120.570 0.018 0.000 4.181 98 I HA 0.358 4.528 4.170 0.000 0.000 0.331 98 I C 0.351 176.479 176.117 0.019 0.000 1.312 98 I CA -0.309 61.002 61.300 0.018 0.000 1.146 98 I CB 0.738 38.750 38.000 0.020 0.000 1.074 98 I HN 0.422 nan 8.210 nan 0.000 0.402 99 A N 0.535 123.368 122.820 0.022 0.000 2.483 99 A HA 0.616 4.936 4.320 0.000 0.000 0.294 99 A C -1.684 175.916 177.584 0.027 0.000 1.077 99 A CA -0.553 51.498 52.037 0.023 0.000 0.633 99 A CB 1.083 20.099 19.000 0.026 0.000 1.318 99 A HN 0.244 nan 8.150 nan 0.000 0.455 100 Q N -0.760 119.055 119.800 0.024 0.000 2.413 100 Q HA 0.673 5.013 4.340 0.000 0.000 0.276 100 Q C -1.928 174.093 176.000 0.036 0.000 1.099 100 Q CA -0.834 54.985 55.803 0.026 0.000 0.814 100 Q CB 2.426 31.164 28.738 0.000 0.000 1.379 100 Q HN 0.787 nan 8.270 nan 0.000 0.436 101 L N 3.634 124.899 121.223 0.070 0.000 2.343 101 L HA 0.582 4.922 4.340 0.000 0.000 0.278 101 L C -1.712 175.211 176.870 0.088 0.000 0.996 101 L CA -0.104 54.784 54.840 0.079 0.000 0.831 101 L CB 1.298 43.425 42.059 0.114 0.000 1.232 101 L HN 0.563 nan 8.230 nan 0.000 0.413 102 I N 5.833 126.391 120.570 -0.021 0.000 2.378 102 I HA 0.353 4.523 4.170 0.000 0.000 0.291 102 I C -0.674 175.354 176.117 -0.149 0.000 0.992 102 I CA -0.692 60.562 61.300 -0.076 0.000 1.154 102 I CB 1.791 39.715 38.000 -0.127 0.000 1.315 102 I HN 0.452 nan 8.210 nan 0.000 0.448 103 I N 7.565 128.094 120.570 -0.068 0.000 2.337 103 I HA 0.275 4.445 4.170 0.000 0.000 0.291 103 I C -0.138 175.920 176.117 -0.099 0.000 1.046 103 I CA 0.337 61.583 61.300 -0.091 0.000 1.324 103 I CB 0.266 38.249 38.000 -0.027 0.000 1.409 103 I HN 0.316 nan 8.210 nan 0.000 0.494 104 L N 8.364 129.411 121.223 -0.293 0.000 2.341 104 L HA 0.643 4.983 4.340 0.000 0.000 0.267 104 L C -2.250 174.594 176.870 -0.043 0.000 1.009 104 L CA -1.914 52.787 54.840 -0.232 0.000 0.819 104 L CB 2.313 44.039 42.059 -0.556 0.000 1.323 104 L HN 0.356 nan 8.230 nan 0.000 0.425 105 P HA 0.038 nan 4.420 nan 0.000 0.272 105 P C -1.176 176.229 177.300 0.174 0.000 1.230 105 P CA -0.381 62.591 63.100 -0.213 0.000 0.788 105 P CB 1.424 33.009 31.700 -0.193 0.000 0.949 106 C N 2.680 122.017 119.300 0.063 0.000 2.535 106 C HA 0.555 5.015 4.460 0.000 0.000 0.319 106 C C -0.409 174.595 174.990 0.024 0.000 1.171 106 C CA -0.571 58.522 59.018 0.125 0.000 1.394 106 C CB 0.655 28.506 27.740 0.185 0.000 1.990 106 C HN 0.535 nan 8.230 nan 0.000 0.466 107 K N 3.903 124.309 120.400 0.011 0.000 2.183 107 K HA 0.467 4.788 4.320 0.000 0.000 0.274 107 K C -0.573 176.047 176.600 0.032 0.000 1.009 107 K CA -0.007 56.287 56.287 0.010 0.000 0.888 107 K CB 0.326 32.819 32.500 -0.011 0.000 1.078 107 K HN 0.885 nan 8.250 nan 0.000 0.459 108 H N 3.706 122.754 119.070 -0.037 0.000 2.547 108 H HA 0.432 4.988 4.556 0.000 0.000 0.342 108 H C -1.129 174.183 175.328 -0.027 0.000 1.048 108 H CA -0.380 55.646 56.048 -0.036 0.000 1.204 108 H CB 1.102 30.848 29.762 -0.027 0.000 1.493 108 H HN 0.777 nan 8.280 nan 0.000 0.511 109 E N 3.166 122.980 120.200 -0.644 0.000 2.413 109 E HA 0.234 4.585 4.350 0.000 0.000 0.277 109 E C -0.926 175.412 176.600 -0.438 0.000 0.958 109 E CA -1.105 55.044 56.400 -0.419 0.000 0.779 109 E CB 3.104 32.689 29.700 -0.193 0.000 1.278 109 E HN 0.218 nan 8.360 nan 0.000 0.456 110 V N 1.923 121.695 119.914 -0.238 0.000 2.649 110 V HA 0.099 4.219 4.120 0.000 0.000 0.292 110 V C -0.242 175.786 176.094 -0.109 0.000 1.055 110 V CA -0.472 61.742 62.300 -0.143 0.000 1.023 110 V CB 0.642 32.425 31.823 -0.067 0.000 0.992 110 V HN 0.418 nan 8.190 nan 0.000 0.480 111 L N 4.953 126.125 121.223 -0.084 0.000 2.281 111 L HA 0.389 4.730 4.340 0.000 0.000 0.285 111 L C 0.298 177.141 176.870 -0.044 0.000 1.074 111 L CA 0.308 55.109 54.840 -0.064 0.000 0.817 111 L CB 0.486 42.512 42.059 -0.055 0.000 1.168 111 L HN 0.672 nan 8.230 nan 0.000 0.434 112 E N 2.399 122.575 120.200 -0.040 0.000 2.165 112 E HA 0.269 4.619 4.350 0.000 0.000 0.266 112 E C -0.877 175.708 176.600 -0.024 0.000 0.889 112 E CA -0.825 55.557 56.400 -0.029 0.000 0.756 112 E CB 1.736 31.420 29.700 -0.027 0.000 1.131 112 E HN 0.363 nan 8.360 nan 0.000 0.411 113 Q N 1.999 121.787 119.800 -0.020 0.000 2.271 113 Q HA 0.335 4.675 4.340 0.000 0.000 0.273 113 Q C -0.238 175.753 176.000 -0.015 0.000 1.051 113 Q CA 0.423 56.216 55.803 -0.017 0.000 0.901 113 Q CB 0.667 29.396 28.738 -0.014 0.000 1.174 113 Q HN 0.698 nan 8.270 nan 0.000 0.385 114 G N 2.788 111.579 108.800 -0.015 0.000 3.100 114 G HA2 0.504 4.464 3.960 0.000 0.000 0.174 114 G HA3 0.504 4.464 3.960 0.000 0.000 0.174 114 G C -1.478 173.415 174.900 -0.012 0.000 1.136 114 G CA -0.624 44.468 45.100 -0.013 0.000 0.881 114 G HN 0.455 nan 8.290 nan 0.000 0.616 115 K N 0.240 120.633 120.400 -0.011 0.000 2.482 115 K HA 0.597 4.917 4.320 0.000 0.000 0.251 115 K C -0.270 176.324 176.600 -0.010 0.000 0.936 115 K CA -0.557 55.724 56.287 -0.010 0.000 0.791 115 K CB 1.693 34.188 32.500 -0.008 0.000 1.213 115 K HN 0.795 nan 8.250 nan 0.000 0.428 116 V N 0.000 119.908 119.914 -0.010 0.000 2.409 116 V HA 0.000 4.120 4.120 0.000 0.000 0.244 116 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 116 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556