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 1f7k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIEGDGILD KRSEDAGYDL LAAKEIHLLP GEVKVIPTGV KLMLPKGYWG DATA SEQUENCE LIIGKSSIGS KGLDVLGGVI DEGYRGEIGV IMINVSRKSI TLMERQKIAQ DATA SEQUENCE LIILPCKHEV LEQGKVV 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 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.539 32.600 -0.102 0.000 1.302 2 I N 3.953 124.491 120.570 -0.053 0.000 2.371 2 I HA 0.540 4.712 4.170 0.003 0.000 0.290 2 I C 0.075 176.158 176.117 -0.056 0.000 1.028 2 I CA -0.396 60.876 61.300 -0.047 0.000 1.345 2 I CB 0.571 38.552 38.000 -0.032 0.000 1.407 2 I HN 0.816 nan 8.210 nan 0.000 0.501 3 I N 2.921 123.457 120.570 -0.057 0.000 3.206 3 I HA 0.678 4.849 4.170 0.003 0.000 0.313 3 I C -0.586 175.506 176.117 -0.042 0.000 1.103 3 I CA -0.847 60.418 61.300 -0.058 0.000 0.985 3 I CB 2.574 40.526 38.000 -0.081 0.000 1.240 3 I HN 0.427 nan 8.210 nan 0.000 0.464 4 E N 0.894 121.072 120.200 -0.036 0.000 2.274 4 E HA 0.592 4.944 4.350 0.003 0.000 0.269 4 E C -0.792 175.795 176.600 -0.022 0.000 0.891 4 E CA -0.518 55.865 56.400 -0.027 0.000 0.784 4 E CB 1.971 31.654 29.700 -0.028 0.000 1.225 4 E HN 1.182 nan 8.360 nan 0.000 0.412 5 G N 2.818 111.607 108.800 -0.018 0.000 2.484 5 G HA2 -0.124 3.838 3.960 0.003 0.000 0.685 5 G HA3 -0.124 3.838 3.960 0.003 0.000 0.685 5 G C -0.527 174.366 174.900 -0.011 0.000 1.294 5 G CA -0.291 44.802 45.100 -0.012 0.000 0.879 5 G HN 0.620 nan 8.290 nan 0.000 0.646 6 D N -0.532 119.865 120.400 -0.006 0.000 2.463 6 D HA 0.279 4.921 4.640 0.003 0.000 0.224 6 D C 1.515 177.816 176.300 0.001 0.000 1.174 6 D CA 0.660 54.659 54.000 -0.003 0.000 0.829 6 D CB 0.213 41.012 40.800 -0.001 0.000 0.993 6 D HN 0.992 nan 8.370 nan 0.000 0.497 7 G N 0.523 109.323 108.800 0.001 0.000 3.088 7 G HA2 0.231 4.193 3.960 0.003 0.000 0.212 7 G HA3 0.231 4.193 3.960 0.003 0.000 0.212 7 G C 0.299 175.205 174.900 0.010 0.000 1.173 7 G CA -0.243 44.861 45.100 0.006 0.000 0.779 7 G HN 0.402 nan 8.290 nan 0.000 0.540 8 I N 0.303 120.877 120.570 0.006 0.000 2.533 8 I HA 0.522 4.693 4.170 0.003 0.000 0.290 8 I C -1.146 174.991 176.117 0.033 0.000 1.056 8 I CA -1.175 60.134 61.300 0.015 0.000 1.057 8 I CB 2.006 39.989 38.000 -0.028 0.000 1.240 8 I HN -0.221 nan 8.210 nan 0.000 0.423 9 L N 5.935 127.203 121.223 0.076 0.000 2.344 9 L HA 0.484 4.826 4.340 0.003 0.000 0.272 9 L C -0.297 176.672 176.870 0.165 0.000 1.035 9 L CA -0.936 53.955 54.840 0.086 0.000 0.807 9 L CB 1.188 43.282 42.059 0.059 0.000 1.237 9 L HN 0.518 nan 8.230 nan 0.000 0.442 10 D N 2.286 122.760 120.400 0.124 0.000 2.424 10 D HA 0.134 4.776 4.640 0.003 0.000 0.244 10 D C -0.261 176.089 176.300 0.083 0.000 1.134 10 D CA 0.209 54.301 54.000 0.152 0.000 0.881 10 D CB 1.353 42.200 40.800 0.079 0.000 1.191 10 D HN 0.463 nan 8.370 nan 0.000 0.445 11 K N 1.255 121.667 120.400 0.019 0.000 2.258 11 K HA 0.589 4.911 4.320 0.003 0.000 0.236 11 K C -0.026 176.516 176.600 -0.097 0.000 1.008 11 K CA -0.929 55.287 56.287 -0.119 0.000 0.869 11 K CB 1.890 34.178 32.500 -0.352 0.000 1.171 11 K HN 0.158 nan 8.250 nan 0.000 0.447 12 R N 0.058 120.499 120.500 -0.098 0.000 2.583 12 R HA 0.155 4.497 4.340 0.003 0.000 0.268 12 R C 0.907 177.151 176.300 -0.092 0.000 1.101 12 R CA -0.391 55.666 56.100 -0.072 0.000 1.180 12 R CB 0.768 31.033 30.300 -0.057 0.000 1.128 12 R HN 0.727 nan 8.270 nan 0.000 0.568 13 S N 1.165 116.826 115.700 -0.066 0.000 2.447 13 S HA -0.111 4.361 4.470 0.003 0.000 0.233 13 S C 0.760 175.317 174.600 -0.071 0.000 1.006 13 S CA 1.246 59.407 58.200 -0.066 0.000 0.957 13 S CB -0.136 63.038 63.200 -0.042 0.000 0.773 13 S HN 0.572 nan 8.310 nan 0.000 0.507 14 E N 1.045 121.205 120.200 -0.066 0.000 2.479 14 E HA 0.162 4.513 4.350 0.003 0.000 0.193 14 E C -0.552 176.003 176.600 -0.076 0.000 1.049 14 E CA 0.027 56.391 56.400 -0.061 0.000 0.870 14 E CB 0.087 29.760 29.700 -0.045 0.000 0.944 14 E HN 0.293 nan 8.360 nan 0.000 0.492 15 D N 0.214 120.550 120.400 -0.107 0.000 2.163 15 D HA 0.298 4.940 4.640 0.003 0.000 0.248 15 D C 0.595 176.796 176.300 -0.165 0.000 1.035 15 D CA -0.335 53.590 54.000 -0.126 0.000 0.872 15 D CB 1.815 42.529 40.800 -0.144 0.000 1.183 15 D HN 0.055 nan 8.370 nan 0.000 0.445 16 A N 1.743 124.479 122.820 -0.140 0.000 1.898 16 A HA 0.308 4.629 4.320 0.003 0.000 0.214 16 A C 1.061 178.524 177.584 -0.202 0.000 1.183 16 A CA 1.341 53.293 52.037 -0.142 0.000 0.622 16 A CB -0.147 18.798 19.000 -0.092 0.000 0.824 16 A HN 0.528 nan 8.150 nan 0.000 0.444 17 G N -2.693 105.982 108.800 -0.208 0.000 2.658 17 G HA2 0.531 4.492 3.960 0.003 0.000 0.292 17 G HA3 0.531 4.492 3.960 0.003 0.000 0.292 17 G C -1.328 173.410 174.900 -0.269 0.000 1.320 17 G CA -0.702 44.268 45.100 -0.217 0.000 0.933 17 G HN 0.101 nan 8.290 nan 0.000 0.476 18 Y N 0.703 120.979 120.300 -0.040 0.000 2.336 18 Y HA 0.268 4.820 4.550 0.002 0.000 0.335 18 Y C 0.385 176.272 175.900 -0.023 0.000 1.046 18 Y CA -0.773 57.309 58.100 -0.030 0.000 1.198 18 Y CB 0.931 39.372 38.460 -0.031 0.000 1.182 18 Y HN 0.249 nan 8.280 nan 0.000 0.502 19 D N 2.944 123.407 120.400 0.105 0.000 2.425 19 D HA 0.136 4.778 4.640 0.003 0.000 0.247 19 D C -0.692 175.648 176.300 0.067 0.000 1.147 19 D CA 0.093 54.129 54.000 0.061 0.000 0.879 19 D CB 1.071 41.891 40.800 0.033 0.000 1.179 19 D HN 0.218 nan 8.370 nan 0.000 0.456 20 L N 3.161 124.412 121.223 0.047 0.000 2.317 20 L HA 0.334 4.676 4.340 0.003 0.000 0.281 20 L C -0.473 176.410 176.870 0.023 0.000 1.024 20 L CA -0.739 54.123 54.840 0.036 0.000 0.810 20 L CB 1.351 43.430 42.059 0.034 0.000 1.240 20 L HN 0.175 nan 8.230 nan 0.000 0.427 21 L N 2.472 123.706 121.223 0.018 0.000 2.344 21 L HA 0.694 5.035 4.340 0.003 0.000 0.272 21 L C 0.307 177.181 176.870 0.007 0.000 1.035 21 L CA -0.769 54.077 54.840 0.010 0.000 0.807 21 L CB 1.291 43.355 42.059 0.009 0.000 1.237 21 L HN 0.693 nan 8.230 nan 0.000 0.442 22 A N 1.452 124.272 122.820 0.001 0.000 2.409 22 A HA 0.564 4.886 4.320 0.003 0.000 0.262 22 A C 0.923 178.506 177.584 -0.002 0.000 1.113 22 A CA 0.291 52.326 52.037 -0.003 0.000 0.790 22 A CB 0.337 19.329 19.000 -0.013 0.000 1.046 22 A HN 0.925 nan 8.150 nan 0.000 0.496 23 A N 2.577 125.398 122.820 0.002 0.000 2.119 23 A HA 0.244 4.565 4.320 0.003 0.000 0.216 23 A C 0.883 178.467 177.584 0.001 0.000 1.152 23 A CA 1.369 53.408 52.037 0.004 0.000 0.708 23 A CB -0.244 18.761 19.000 0.009 0.000 0.805 23 A HN 0.896 nan 8.150 nan 0.000 0.460 24 K N -1.102 119.296 120.400 -0.003 0.000 2.579 24 K HA 0.442 4.764 4.320 0.003 0.000 0.284 24 K C -1.131 175.455 176.600 -0.023 0.000 0.990 24 K CA -0.840 55.444 56.287 -0.005 0.000 0.880 24 K CB 0.969 33.473 32.500 0.006 0.000 1.488 24 K HN -0.009 nan 8.250 nan 0.000 0.425 25 E N 1.176 121.356 120.200 -0.032 0.000 2.413 25 E HA 0.110 4.462 4.350 0.003 0.000 0.263 25 E C -0.574 175.954 176.600 -0.120 0.000 1.015 25 E CA -0.072 56.271 56.400 -0.095 0.000 0.916 25 E CB 0.558 30.206 29.700 -0.087 0.000 0.947 25 E HN 0.287 nan 8.360 nan 0.000 0.440 26 I N 3.529 123.969 120.570 -0.218 0.000 2.569 26 I HA 0.226 4.398 4.170 0.003 0.000 0.290 26 I C -0.864 175.087 176.117 -0.277 0.000 1.088 26 I CA -0.599 60.610 61.300 -0.150 0.000 1.047 26 I CB 1.628 39.592 38.000 -0.060 0.000 1.237 26 I HN 0.570 nan 8.210 nan 0.000 0.421 27 H N 5.648 124.722 119.070 0.007 0.000 2.466 27 H HA 0.707 5.263 4.556 0.001 0.000 0.338 27 H C -0.859 174.473 175.328 0.006 0.000 1.091 27 H CA -0.490 55.562 56.048 0.006 0.000 1.207 27 H CB 2.107 31.872 29.762 0.005 0.000 1.466 27 H HN 0.351 nan 8.280 nan 0.000 0.493 28 L N 3.954 125.240 121.223 0.105 0.000 2.404 28 L HA 0.347 4.689 4.340 0.003 0.000 0.272 28 L C -0.798 176.104 176.870 0.052 0.000 0.980 28 L CA -0.410 54.467 54.840 0.063 0.000 0.836 28 L CB 1.464 43.543 42.059 0.034 0.000 1.238 28 L HN 0.371 nan 8.230 nan 0.000 0.408 29 L N 3.964 125.213 121.223 0.043 0.000 2.439 29 L HA 0.432 4.774 4.340 0.003 0.000 0.261 29 L C -2.028 174.856 176.870 0.023 0.000 1.153 29 L CA -1.911 52.948 54.840 0.031 0.000 0.808 29 L CB 0.568 42.641 42.059 0.023 0.000 1.126 29 L HN 0.271 nan 8.230 nan 0.000 0.460 30 P HA -0.032 nan 4.420 nan 0.000 0.260 30 P C 0.661 177.969 177.300 0.013 0.000 1.172 30 P CA 1.019 64.128 63.100 0.014 0.000 0.760 30 P CB 0.436 32.143 31.700 0.012 0.000 0.773 31 G N 1.693 110.500 108.800 0.012 0.000 2.179 31 G HA2 -0.270 3.692 3.960 0.003 0.000 0.260 31 G HA3 -0.270 3.692 3.960 0.003 0.000 0.260 31 G C 0.126 175.033 174.900 0.012 0.000 0.977 31 G CA -0.269 44.838 45.100 0.011 0.000 0.641 31 G HN 0.568 nan 8.290 nan 0.000 0.533 32 E N 0.096 120.306 120.200 0.015 0.000 2.283 32 E HA 0.476 4.827 4.350 0.003 0.000 0.278 32 E C -0.022 176.588 176.600 0.016 0.000 1.027 32 E CA -0.438 55.972 56.400 0.017 0.000 0.843 32 E CB 1.382 31.096 29.700 0.023 0.000 1.062 32 E HN 0.176 nan 8.360 nan 0.000 0.401 33 V N 3.950 123.873 119.914 0.015 0.000 2.417 33 V HA 0.443 4.564 4.120 0.003 0.000 0.291 33 V C -0.233 175.871 176.094 0.016 0.000 1.024 33 V CA -0.699 61.609 62.300 0.014 0.000 0.861 33 V CB 1.452 33.282 31.823 0.011 0.000 0.985 33 V HN 0.600 nan 8.190 nan 0.000 0.436 34 K N 2.522 122.932 120.400 0.016 0.000 2.498 34 K HA 0.667 4.989 4.320 0.003 0.000 0.254 34 K C -1.414 175.196 176.600 0.016 0.000 0.933 34 K CA -0.656 55.642 56.287 0.018 0.000 0.806 34 K CB 2.759 35.272 32.500 0.022 0.000 1.301 34 K HN 0.441 nan 8.250 nan 0.000 0.432 35 V N 5.108 125.032 119.914 0.017 0.000 2.339 35 V HA 0.269 4.391 4.120 0.003 0.000 0.261 35 V C -0.015 176.090 176.094 0.019 0.000 1.058 35 V CA -0.500 61.810 62.300 0.017 0.000 0.897 35 V CB 0.172 32.007 31.823 0.019 0.000 1.052 35 V HN 0.594 nan 8.190 nan 0.000 0.480 36 I N 8.693 129.273 120.570 0.016 0.000 2.471 36 I HA 0.278 4.450 4.170 0.003 0.000 0.286 36 I C -2.005 174.123 176.117 0.019 0.000 1.079 36 I CA -1.600 59.708 61.300 0.014 0.000 1.398 36 I CB 1.315 39.320 38.000 0.008 0.000 1.403 36 I HN 0.397 nan 8.210 nan 0.000 0.530 37 P HA 0.222 nan 4.420 nan 0.000 0.284 37 P C 0.200 177.512 177.300 0.021 0.000 1.258 37 P CA -0.353 62.762 63.100 0.025 0.000 0.824 37 P CB 1.309 33.024 31.700 0.024 0.000 1.038 38 T N -3.450 111.120 114.554 0.026 0.000 2.955 38 T HA 0.323 4.674 4.350 0.003 0.000 0.251 38 T C 1.308 176.018 174.700 0.018 0.000 1.002 38 T CA 0.666 62.779 62.100 0.021 0.000 0.970 38 T CB -0.698 68.185 68.868 0.025 0.000 1.091 38 T HN 0.597 nan 8.240 nan 0.000 0.495 39 G N 1.388 110.201 108.800 0.021 0.000 2.179 39 G HA2 -0.213 3.748 3.960 0.003 0.000 0.260 39 G HA3 -0.213 3.748 3.960 0.003 0.000 0.260 39 G C 0.218 175.123 174.900 0.010 0.000 0.977 39 G CA 0.442 45.551 45.100 0.014 0.000 0.641 39 G HN 1.578 nan 8.290 nan 0.000 0.533 40 V N -1.646 118.278 119.914 0.015 0.000 2.612 40 V HA 0.910 5.032 4.120 0.003 0.000 0.301 40 V C -0.094 176.010 176.094 0.016 0.000 1.046 40 V CA -0.909 61.395 62.300 0.006 0.000 0.946 40 V CB 1.723 33.545 31.823 -0.002 0.000 1.003 40 V HN 0.274 nan 8.190 nan 0.000 0.459 41 K N 4.431 124.829 120.400 -0.003 0.000 2.395 41 K HA 0.861 5.182 4.320 0.003 0.000 0.247 41 K C -1.642 174.949 176.600 -0.015 0.000 0.973 41 K CA -0.738 55.545 56.287 -0.008 0.000 0.828 41 K CB 2.231 34.706 32.500 -0.042 0.000 1.272 41 K HN 0.758 nan 8.250 nan 0.000 0.439 42 L N -1.467 119.754 121.223 -0.004 0.000 2.568 42 L HA 0.570 4.911 4.340 0.003 0.000 0.257 42 L C -0.721 176.147 176.870 -0.003 0.000 1.024 42 L CA -0.895 53.934 54.840 -0.019 0.000 0.854 42 L CB 1.562 43.599 42.059 -0.037 0.000 1.460 42 L HN 0.525 nan 8.230 nan 0.000 0.409 43 M N 2.415 122.007 119.600 -0.015 0.000 2.325 43 M HA 0.468 4.950 4.480 0.003 0.000 0.305 43 M C -1.043 175.262 176.300 0.008 0.000 1.047 43 M CA -0.524 54.777 55.300 0.002 0.000 0.981 43 M CB 0.549 33.143 32.600 -0.009 0.000 1.307 43 M HN 0.550 nan 8.290 nan 0.000 0.418 44 L N 5.030 126.275 121.223 0.036 0.000 2.529 44 L HA 0.083 4.424 4.340 0.003 0.000 0.287 44 L C -1.670 175.236 176.870 0.059 0.000 1.241 44 L CA -1.135 53.731 54.840 0.043 0.000 0.857 44 L CB -0.140 41.980 42.059 0.102 0.000 1.113 44 L HN 0.346 nan 8.230 nan 0.000 0.504 45 P HA 0.059 nan 4.420 nan 0.000 0.271 45 P C -1.004 176.422 177.300 0.210 0.000 1.218 45 P CA -0.363 62.783 63.100 0.078 0.000 0.780 45 P CB 0.508 32.187 31.700 -0.035 0.000 0.901 46 K N 1.132 121.636 120.400 0.173 0.000 2.447 46 K HA 0.269 4.591 4.320 0.003 0.000 0.281 46 K C 1.184 177.915 176.600 0.217 0.000 1.031 46 K CA 1.077 57.462 56.287 0.163 0.000 1.019 46 K CB -0.347 32.212 32.500 0.098 0.000 0.918 46 K HN 0.865 nan 8.250 nan 0.000 0.476 47 G N 2.428 111.308 108.800 0.134 0.000 2.179 47 G HA2 -0.228 3.733 3.960 0.003 0.000 0.220 47 G HA3 -0.228 3.733 3.960 0.003 0.000 0.220 47 G C -0.826 173.923 174.900 -0.251 0.000 0.990 47 G CA -0.407 44.661 45.100 -0.054 0.000 0.646 47 G HN 0.535 nan 8.290 nan 0.000 0.517 48 Y N -0.309 120.066 120.300 0.126 0.000 2.581 48 Y HA 0.750 5.301 4.550 0.003 0.000 0.345 48 Y C 0.256 176.295 175.900 0.232 0.000 1.036 48 Y CA -1.336 56.852 58.100 0.147 0.000 1.042 48 Y CB 1.109 39.595 38.460 0.044 0.000 1.289 48 Y HN 0.355 nan 8.280 nan 0.000 0.471 49 W N -0.175 121.237 121.300 0.186 0.000 2.967 49 W HA 0.900 5.562 4.660 0.002 0.000 0.342 49 W C -1.026 175.561 176.519 0.113 0.000 1.162 49 W CA -1.937 55.477 57.345 0.115 0.000 1.085 49 W CB 1.294 30.794 29.460 0.068 0.000 1.460 49 W HN 0.797 nan 8.180 nan 0.000 0.584 50 G N 1.406 110.342 108.800 0.227 0.000 2.461 50 G HA2 0.549 4.510 3.960 0.003 0.000 0.323 50 G HA3 0.549 4.510 3.960 0.003 0.000 0.323 50 G C -2.291 172.618 174.900 0.015 0.000 1.229 50 G CA -0.873 44.214 45.100 -0.021 0.000 0.941 50 G HN 0.494 nan 8.290 nan 0.000 0.477 51 L N 3.617 124.705 121.223 -0.225 0.000 2.305 51 L HA 0.578 4.920 4.340 0.003 0.000 0.284 51 L C -0.547 176.323 176.870 -0.001 0.000 1.013 51 L CA -0.865 53.933 54.840 -0.070 0.000 0.819 51 L CB 1.115 43.008 42.059 -0.276 0.000 1.227 51 L HN 0.319 nan 8.230 nan 0.000 0.417 52 I N 6.718 127.323 120.570 0.059 0.000 2.325 52 I HA 0.365 4.537 4.170 0.003 0.000 0.291 52 I C -0.001 176.139 176.117 0.039 0.000 1.019 52 I CA -0.074 61.251 61.300 0.041 0.000 1.302 52 I CB 0.990 39.014 38.000 0.041 0.000 1.401 52 I HN 0.683 nan 8.210 nan 0.000 0.485 53 I N 3.413 123.998 120.570 0.024 0.000 2.969 53 I HA 0.634 4.806 4.170 0.003 0.000 0.307 53 I C 0.410 176.536 176.117 0.015 0.000 1.149 53 I CA -0.590 60.723 61.300 0.022 0.000 1.008 53 I CB 2.429 40.437 38.000 0.014 0.000 1.232 53 I HN 0.613 nan 8.210 nan 0.000 0.435 54 G N 3.270 112.078 108.800 0.013 0.000 2.569 54 G HA2 0.283 4.245 3.960 0.003 0.000 0.249 54 G HA3 0.283 4.245 3.960 0.003 0.000 0.249 54 G C -0.875 174.027 174.900 0.004 0.000 1.216 54 G CA -0.435 44.670 45.100 0.009 0.000 0.845 54 G HN 0.570 nan 8.290 nan 0.000 0.568 55 K N -0.026 120.376 120.400 0.002 0.000 2.138 55 K HA 0.221 4.543 4.320 0.003 0.000 0.263 55 K C 1.605 178.204 176.600 -0.002 0.000 0.965 55 K CA -0.086 56.200 56.287 -0.001 0.000 0.868 55 K CB 1.722 34.221 32.500 -0.001 0.000 1.083 55 K HN 0.571 nan 8.250 nan 0.000 0.443 56 S N 0.861 116.559 115.700 -0.004 0.000 2.383 56 S HA -0.210 4.261 4.470 0.003 0.000 0.229 56 S C 1.873 176.471 174.600 -0.002 0.000 1.030 56 S CA 2.004 60.202 58.200 -0.003 0.000 1.002 56 S CB -0.308 62.889 63.200 -0.005 0.000 0.829 56 S HN 0.684 nan 8.310 nan 0.000 0.467 57 S N 3.014 118.712 115.700 -0.003 0.000 2.368 57 S HA -0.100 4.372 4.470 0.003 0.000 0.225 57 S C 2.012 176.611 174.600 -0.002 0.000 1.030 57 S CA 1.076 59.274 58.200 -0.003 0.000 0.999 57 S CB -1.013 62.184 63.200 -0.004 0.000 0.844 57 S HN 0.879 nan 8.310 nan 0.000 0.459 58 I N 0.549 121.118 120.570 -0.002 0.000 2.716 58 I HA 0.405 4.577 4.170 0.003 0.000 0.259 58 I C 2.284 178.402 176.117 0.001 0.000 1.172 58 I CA 0.963 62.263 61.300 -0.001 0.000 1.478 58 I CB -1.015 36.984 38.000 -0.001 0.000 1.104 58 I HN 0.223 nan 8.210 nan 0.000 0.439 59 G N 1.190 109.991 108.800 0.001 0.000 2.408 59 G HA2 -0.222 3.739 3.960 0.003 0.000 0.217 59 G HA3 -0.222 3.739 3.960 0.003 0.000 0.217 59 G C 1.648 176.549 174.900 0.002 0.000 1.150 59 G CA 0.894 45.996 45.100 0.003 0.000 0.776 59 G HN 0.593 nan 8.290 nan 0.000 0.542 60 S N -0.308 115.392 115.700 0.001 0.000 2.603 60 S HA 0.139 4.610 4.470 0.003 0.000 0.229 60 S C 1.608 176.209 174.600 0.002 0.000 0.972 60 S CA 0.827 59.028 58.200 0.001 0.000 0.935 60 S CB 0.129 63.330 63.200 0.000 0.000 0.769 60 S HN 0.184 nan 8.310 nan 0.000 0.536 61 K N 0.700 121.101 120.400 0.002 0.000 2.358 61 K HA 0.401 4.723 4.320 0.003 0.000 0.200 61 K C 1.111 177.714 176.600 0.004 0.000 1.030 61 K CA 0.439 56.727 56.287 0.002 0.000 1.097 61 K CB 0.309 32.810 32.500 0.001 0.000 0.862 61 K HN 0.425 nan 8.250 nan 0.000 0.534 62 G N 0.632 109.434 108.800 0.004 0.000 2.130 62 G HA2 -0.203 3.759 3.960 0.003 0.000 0.216 62 G HA3 -0.203 3.759 3.960 0.003 0.000 0.216 62 G C -0.692 174.212 174.900 0.006 0.000 0.999 62 G CA -0.352 44.752 45.100 0.005 0.000 0.686 62 G HN 0.060 nan 8.290 nan 0.000 0.515 63 L N 0.678 121.904 121.223 0.005 0.000 2.317 63 L HA 0.844 5.186 4.340 0.003 0.000 0.281 63 L C -0.109 176.765 176.870 0.007 0.000 1.024 63 L CA -0.768 54.076 54.840 0.006 0.000 0.810 63 L CB 1.851 43.912 42.059 0.004 0.000 1.240 63 L HN 0.221 nan 8.230 nan 0.000 0.427 64 D N 0.924 121.329 120.400 0.008 0.000 2.490 64 D HA 0.582 5.224 4.640 0.003 0.000 0.232 64 D C -1.390 174.917 176.300 0.011 0.000 1.053 64 D CA -0.286 53.720 54.000 0.010 0.000 0.914 64 D CB 2.456 43.262 40.800 0.010 0.000 1.431 64 D HN 0.132 nan 8.370 nan 0.000 0.483 65 V N 2.807 122.729 119.914 0.013 0.000 2.398 65 V HA 0.410 4.532 4.120 0.003 0.000 0.286 65 V C -0.354 175.751 176.094 0.017 0.000 1.026 65 V CA -0.647 61.663 62.300 0.016 0.000 0.868 65 V CB 1.148 32.982 31.823 0.019 0.000 0.982 65 V HN 0.435 nan 8.190 nan 0.000 0.443 66 L N 3.492 124.724 121.223 0.015 0.000 2.331 66 L HA 0.923 5.265 4.340 0.003 0.000 0.268 66 L C 1.126 178.005 176.870 0.014 0.000 1.015 66 L CA 1.224 56.072 54.840 0.013 0.000 0.807 66 L CB 0.883 42.947 42.059 0.009 0.000 1.293 66 L HN 0.846 nan 8.230 nan 0.000 0.451 67 G N 1.049 109.856 108.800 0.011 0.000 2.622 67 G HA2 0.083 4.044 3.960 0.003 0.000 0.307 67 G HA3 0.083 4.044 3.960 0.003 0.000 0.307 67 G C 0.737 175.654 174.900 0.030 0.000 1.226 67 G CA 0.502 45.607 45.100 0.008 0.000 0.997 67 G HN 1.939 nan 8.290 nan 0.000 0.551 68 G N -3.296 105.522 108.800 0.031 0.000 2.168 68 G HA2 0.141 4.103 3.960 0.003 0.000 0.197 68 G HA3 0.141 4.103 3.960 0.003 0.000 0.197 68 G C 0.196 175.175 174.900 0.131 0.000 0.997 68 G CA 0.711 45.851 45.100 0.068 0.000 0.658 68 G HN 1.851 nan 8.290 nan 0.000 0.513 69 V N 3.131 123.106 119.914 0.102 0.000 2.333 69 V HA 0.497 4.619 4.120 0.003 0.000 0.274 69 V C 0.345 176.499 176.094 0.100 0.000 1.028 69 V CA -0.860 61.546 62.300 0.177 0.000 0.851 69 V CB 1.350 33.185 31.823 0.020 0.000 1.000 69 V HN 0.253 nan 8.190 nan 0.000 0.456 70 I N 4.083 124.770 120.570 0.195 0.000 2.304 70 I HA 0.359 4.531 4.170 0.003 0.000 0.291 70 I C 0.383 176.612 176.117 0.187 0.000 1.018 70 I CA -0.307 61.046 61.300 0.088 0.000 1.260 70 I CB 1.023 39.080 38.000 0.095 0.000 1.390 70 I HN 0.525 nan 8.210 nan 0.000 0.475 71 D N 5.237 125.700 120.400 0.104 0.000 2.341 71 D HA 0.000 4.642 4.640 0.003 0.000 0.245 71 D C 1.193 177.609 176.300 0.194 0.000 1.106 71 D CA -0.129 53.958 54.000 0.144 0.000 0.905 71 D CB 1.877 42.726 40.800 0.082 0.000 1.202 71 D HN 0.571 nan 8.370 nan 0.000 0.426 72 E N 1.769 122.084 120.200 0.193 0.000 2.160 72 E HA -0.170 4.182 4.350 0.003 0.000 0.195 72 E C 1.475 178.162 176.600 0.144 0.000 0.991 72 E CA 1.137 57.642 56.400 0.176 0.000 0.810 72 E CB -0.089 29.710 29.700 0.164 0.000 0.742 72 E HN 0.608 nan 8.360 nan 0.000 0.466 73 G N -0.349 108.533 108.800 0.136 0.000 2.985 73 G HA2 -0.132 3.830 3.960 0.003 0.000 0.209 73 G HA3 -0.132 3.830 3.960 0.003 0.000 0.209 73 G C 0.194 175.183 174.900 0.147 0.000 1.165 73 G CA -0.362 44.806 45.100 0.113 0.000 0.776 73 G HN 0.309 nan 8.290 nan 0.000 0.541 74 Y N 1.223 121.548 120.300 0.041 0.000 2.425 74 Y HA 0.333 4.885 4.550 0.003 0.000 0.331 74 Y C 1.207 177.121 175.900 0.025 0.000 1.157 74 Y CA -0.377 57.742 58.100 0.033 0.000 1.372 74 Y CB 0.759 39.244 38.460 0.041 0.000 1.253 74 Y HN -0.093 nan 8.280 nan 0.000 0.536 75 R N 3.732 123.929 120.500 -0.505 0.000 2.531 75 R HA 0.206 4.548 4.340 0.003 0.000 0.316 75 R C 0.556 176.497 176.300 -0.597 0.000 0.955 75 R CA 0.330 56.194 56.100 -0.393 0.000 1.120 75 R CB 0.536 30.712 30.300 -0.207 0.000 1.361 75 R HN 0.853 nan 8.270 nan 0.000 0.534 76 G N 0.958 108.967 108.800 -1.320 0.000 2.611 76 G HA2 0.043 4.005 3.960 0.003 0.000 0.273 76 G HA3 0.043 4.005 3.960 0.003 0.000 0.273 76 G C -0.432 174.271 174.900 -0.327 0.000 1.305 76 G CA -0.370 44.254 45.100 -0.793 0.000 1.010 76 G HN 0.143 nan 8.290 nan 0.000 0.509 77 E N -0.993 119.194 120.200 -0.021 0.000 2.354 77 E HA 0.202 4.554 4.350 0.003 0.000 0.269 77 E C -0.132 176.621 176.600 0.256 0.000 1.036 77 E CA -0.479 55.977 56.400 0.092 0.000 0.876 77 E CB 0.585 30.318 29.700 0.056 0.000 1.009 77 E HN 0.237 nan 8.360 nan 0.000 0.416 78 I N 3.247 123.936 120.570 0.197 0.000 2.441 78 I HA 0.272 4.444 4.170 0.003 0.000 0.287 78 I C 0.642 176.815 176.117 0.093 0.000 1.049 78 I CA -0.074 61.325 61.300 0.165 0.000 1.381 78 I CB 1.165 39.230 38.000 0.108 0.000 1.409 78 I HN 0.557 nan 8.210 nan 0.000 0.523 79 G N 5.201 114.038 108.800 0.063 0.000 2.482 79 G HA2 0.591 4.553 3.960 0.003 0.000 0.317 79 G HA3 0.591 4.553 3.960 0.003 0.000 0.317 79 G C -1.210 173.703 174.900 0.021 0.000 1.241 79 G CA -0.356 44.768 45.100 0.040 0.000 0.967 79 G HN 0.333 nan 8.290 nan 0.000 0.482 80 V N 2.982 122.908 119.914 0.020 0.000 2.347 80 V HA 0.301 4.422 4.120 0.003 0.000 0.280 80 V C 0.131 176.233 176.094 0.013 0.000 1.021 80 V CA -0.543 61.766 62.300 0.016 0.000 0.847 80 V CB 1.141 32.974 31.823 0.016 0.000 0.990 80 V HN 0.597 nan 8.190 nan 0.000 0.444 81 I N 6.232 126.808 120.570 0.010 0.000 2.363 81 I HA 0.306 4.478 4.170 0.003 0.000 0.292 81 I C 0.117 176.241 176.117 0.010 0.000 1.075 81 I CA 0.413 61.718 61.300 0.010 0.000 1.333 81 I CB 0.323 38.327 38.000 0.006 0.000 1.415 81 I HN 0.396 nan 8.210 nan 0.000 0.502 82 M N 7.582 127.188 119.600 0.010 0.000 2.383 82 M HA 0.575 5.057 4.480 0.003 0.000 0.325 82 M C -0.726 175.580 176.300 0.010 0.000 1.092 82 M CA -0.688 54.618 55.300 0.010 0.000 0.961 82 M CB 2.447 35.052 32.600 0.008 0.000 1.672 82 M HN 0.393 nan 8.290 nan 0.000 0.438 83 I N 0.868 121.444 120.570 0.010 0.000 2.608 83 I HA 0.468 4.639 4.170 0.003 0.000 0.295 83 I C -0.203 175.920 176.117 0.010 0.000 1.049 83 I CA -0.794 60.512 61.300 0.011 0.000 1.063 83 I CB 1.540 39.545 38.000 0.010 0.000 1.248 83 I HN 0.493 nan 8.210 nan 0.000 0.424 84 N N 4.151 122.858 118.700 0.012 0.000 2.469 84 N HA 0.246 4.988 4.740 0.003 0.000 0.239 84 N C 0.225 175.741 175.510 0.011 0.000 1.053 84 N CA -0.562 52.495 53.050 0.012 0.000 0.937 84 N CB 1.381 39.877 38.487 0.015 0.000 1.163 84 N HN 0.651 nan 8.380 nan 0.000 0.509 85 V N 1.091 121.010 119.914 0.009 0.000 3.421 85 V HA 0.240 4.362 4.120 0.003 0.000 0.316 85 V C 1.019 177.118 176.094 0.008 0.000 1.347 85 V CA -0.230 62.075 62.300 0.008 0.000 1.183 85 V CB -1.297 30.530 31.823 0.007 0.000 1.092 85 V HN 0.542 nan 8.190 nan 0.000 0.433 86 S N 0.538 116.243 115.700 0.008 0.000 2.690 86 S HA 0.514 4.986 4.470 0.003 0.000 0.285 86 S C 0.725 175.330 174.600 0.008 0.000 1.135 86 S CA -0.807 57.397 58.200 0.008 0.000 1.020 86 S CB 1.468 64.673 63.200 0.008 0.000 1.159 86 S HN 0.265 nan 8.310 nan 0.000 0.534 87 R N 0.895 121.399 120.500 0.008 0.000 2.432 87 R HA 0.285 4.626 4.340 0.003 0.000 0.260 87 R C -0.092 176.214 176.300 0.009 0.000 0.935 87 R CA -0.003 56.102 56.100 0.008 0.000 1.080 87 R CB -0.194 30.110 30.300 0.007 0.000 1.155 87 R HN 0.752 nan 8.270 nan 0.000 0.531 88 K N -0.628 119.778 120.400 0.011 0.000 2.395 88 K HA 0.336 4.658 4.320 0.003 0.000 0.247 88 K C -0.480 176.130 176.600 0.017 0.000 0.973 88 K CA -0.534 55.760 56.287 0.013 0.000 0.828 88 K CB 1.896 34.403 32.500 0.011 0.000 1.272 88 K HN -0.244 nan 8.250 nan 0.000 0.439 89 S N 1.103 116.816 115.700 0.021 0.000 2.585 89 S HA 0.488 4.960 4.470 0.003 0.000 0.273 89 S C -0.078 174.541 174.600 0.032 0.000 1.339 89 S CA -0.469 57.750 58.200 0.031 0.000 1.028 89 S CB -0.115 63.107 63.200 0.037 0.000 0.906 89 S HN 0.472 nan 8.310 nan 0.000 0.528 90 I N 2.073 122.665 120.570 0.037 0.000 2.752 90 I HA 0.281 4.453 4.170 0.003 0.000 0.295 90 I C -0.796 175.331 176.117 0.017 0.000 1.219 90 I CA -0.540 60.774 61.300 0.024 0.000 1.030 90 I CB 2.753 40.759 38.000 0.010 0.000 1.259 90 I HN 0.447 nan 8.210 nan 0.000 0.423 91 T N 5.986 120.533 114.554 -0.012 0.000 2.812 91 T HA 0.525 4.876 4.350 0.003 0.000 0.282 91 T C -0.738 173.897 174.700 -0.109 0.000 0.990 91 T CA -0.508 61.531 62.100 -0.103 0.000 0.960 91 T CB 1.364 70.175 68.868 -0.095 0.000 0.948 91 T HN 0.055 nan 8.240 nan 0.000 0.438 92 L N 4.392 125.530 121.223 -0.143 0.000 2.272 92 L HA 0.502 4.843 4.340 0.003 0.000 0.289 92 L C 0.563 177.365 176.870 -0.112 0.000 1.032 92 L CA -0.501 54.283 54.840 -0.094 0.000 0.810 92 L CB 0.832 42.850 42.059 -0.068 0.000 1.205 92 L HN 0.640 nan 8.230 nan 0.000 0.422 93 M N 1.145 120.701 119.600 -0.074 0.000 2.228 93 M HA 0.248 4.730 4.480 0.003 0.000 0.326 93 M C 0.531 176.803 176.300 -0.046 0.000 1.122 93 M CA -0.390 54.872 55.300 -0.063 0.000 1.161 93 M CB 0.404 32.981 32.600 -0.037 0.000 1.437 93 M HN 0.524 nan 8.290 nan 0.000 0.465 94 E N 1.173 121.351 120.200 -0.036 0.000 2.452 94 E HA -0.040 4.312 4.350 0.003 0.000 0.261 94 E C -0.297 176.295 176.600 -0.015 0.000 0.987 94 E CA 0.301 56.688 56.400 -0.022 0.000 0.926 94 E CB 0.367 30.060 29.700 -0.012 0.000 0.934 94 E HN 0.613 nan 8.360 nan 0.000 0.452 95 R N 1.365 121.859 120.500 -0.010 0.000 3.651 95 R HA -0.240 4.101 4.340 0.003 0.000 0.292 95 R C -0.221 176.075 176.300 -0.006 0.000 1.161 95 R CA 0.884 56.981 56.100 -0.005 0.000 0.787 95 R CB -1.642 28.657 30.300 -0.003 0.000 1.249 95 R HN 0.719 nan 8.270 nan 0.000 0.476 96 Q N 1.460 121.253 119.800 -0.011 0.000 2.230 96 Q HA 0.281 4.622 4.340 0.003 0.000 0.248 96 Q C -0.695 175.302 176.000 -0.005 0.000 0.915 96 Q CA -0.625 55.172 55.803 -0.010 0.000 0.900 96 Q CB 0.984 29.710 28.738 -0.018 0.000 1.229 96 Q HN 0.043 nan 8.270 nan 0.000 0.439 97 K N 3.744 124.142 120.400 -0.002 0.000 2.378 97 K HA 0.102 4.424 4.320 0.003 0.000 0.288 97 K C 0.505 177.106 176.600 0.001 0.000 1.057 97 K CA 0.193 56.482 56.287 0.002 0.000 0.971 97 K CB 0.269 32.771 32.500 0.003 0.000 0.975 97 K HN 0.616 nan 8.250 nan 0.000 0.475 98 I N -0.839 119.734 120.570 0.004 0.000 4.323 98 I HA 0.387 4.559 4.170 0.003 0.000 0.328 98 I C 0.388 176.510 176.117 0.007 0.000 1.310 98 I CA -0.371 60.931 61.300 0.003 0.000 1.186 98 I CB 0.797 38.798 38.000 0.001 0.000 1.130 98 I HN 0.418 nan 8.210 nan 0.000 0.411 99 A N 0.558 123.386 122.820 0.012 0.000 2.467 99 A HA 0.686 5.008 4.320 0.003 0.000 0.301 99 A C -1.664 175.933 177.584 0.022 0.000 1.126 99 A CA -0.529 51.517 52.037 0.016 0.000 0.632 99 A CB 1.353 20.364 19.000 0.019 0.000 1.331 99 A HN 0.219 nan 8.150 nan 0.000 0.482 100 Q N -0.616 119.198 119.800 0.024 0.000 2.389 100 Q HA 0.606 4.948 4.340 0.003 0.000 0.277 100 Q C -2.035 173.991 176.000 0.043 0.000 1.082 100 Q CA -0.756 55.066 55.803 0.032 0.000 0.810 100 Q CB 2.626 31.369 28.738 0.008 0.000 1.374 100 Q HN 0.715 nan 8.270 nan 0.000 0.422 101 L N 3.709 124.984 121.223 0.087 0.000 2.305 101 L HA 0.588 4.930 4.340 0.003 0.000 0.284 101 L C -1.505 175.436 176.870 0.117 0.000 1.013 101 L CA -0.172 54.722 54.840 0.090 0.000 0.819 101 L CB 1.057 43.173 42.059 0.096 0.000 1.227 101 L HN 0.541 nan 8.230 nan 0.000 0.417 102 I N 6.051 126.622 120.570 0.002 0.000 2.433 102 I HA 0.383 4.555 4.170 0.003 0.000 0.292 102 I C -0.492 175.544 176.117 -0.135 0.000 1.001 102 I CA -0.637 60.633 61.300 -0.051 0.000 1.119 102 I CB 1.911 39.846 38.000 -0.108 0.000 1.289 102 I HN 0.508 nan 8.210 nan 0.000 0.438 103 I N 7.006 127.529 120.570 -0.078 0.000 2.325 103 I HA 0.369 4.541 4.170 0.003 0.000 0.291 103 I C -0.379 175.649 176.117 -0.148 0.000 1.019 103 I CA -0.214 61.010 61.300 -0.127 0.000 1.302 103 I CB 0.851 38.809 38.000 -0.068 0.000 1.401 103 I HN 0.323 nan 8.210 nan 0.000 0.485 104 L N 8.020 129.059 121.223 -0.308 0.000 2.333 104 L HA 0.605 4.947 4.340 0.003 0.000 0.263 104 L C -2.411 174.455 176.870 -0.006 0.000 1.014 104 L CA -1.986 52.714 54.840 -0.234 0.000 0.820 104 L CB 2.483 44.211 42.059 -0.552 0.000 1.352 104 L HN 0.333 nan 8.230 nan 0.000 0.421 105 P HA 0.083 nan 4.420 nan 0.000 0.275 105 P C -1.023 176.369 177.300 0.153 0.000 1.228 105 P CA -0.424 62.620 63.100 -0.093 0.000 0.786 105 P CB 1.013 32.649 31.700 -0.106 0.000 0.927 106 C N 3.396 122.718 119.300 0.036 0.000 2.330 106 C HA 0.443 4.904 4.460 0.003 0.000 0.344 106 C C 0.641 175.654 174.990 0.039 0.000 1.273 106 C CA 0.193 59.280 59.018 0.114 0.000 1.879 106 C CB -0.502 27.291 27.740 0.088 0.000 2.376 106 C HN 0.532 nan 8.230 nan 0.000 0.534 107 K N 3.145 123.570 120.400 0.042 0.000 2.559 107 K HA 0.268 4.590 4.320 0.003 0.000 0.249 107 K C -0.580 176.036 176.600 0.028 0.000 0.958 107 K CA -0.163 56.142 56.287 0.029 0.000 0.901 107 K CB 0.184 32.693 32.500 0.015 0.000 1.124 107 K HN 0.867 nan 8.250 nan 0.000 0.437 108 H N 4.145 123.196 119.070 -0.031 0.000 2.552 108 H HA 0.332 4.890 4.556 0.003 0.000 0.311 108 H C -0.944 174.369 175.328 -0.026 0.000 1.071 108 H CA -0.086 55.942 56.048 -0.033 0.000 1.307 108 H CB 1.032 30.778 29.762 -0.027 0.000 1.416 108 H HN 0.662 nan 8.280 nan 0.000 0.464 109 E N 3.525 123.540 120.200 -0.308 0.000 2.263 109 E HA 0.228 4.579 4.350 0.003 0.000 0.264 109 E C -0.426 176.032 176.600 -0.236 0.000 0.923 109 E CA -1.100 55.205 56.400 -0.158 0.000 0.802 109 E CB 2.914 32.544 29.700 -0.117 0.000 1.228 109 E HN 0.469 nan 8.360 nan 0.000 0.417 110 V N -0.190 119.679 119.914 -0.075 0.000 2.481 110 V HA 0.365 4.487 4.120 0.003 0.000 0.286 110 V C -0.162 175.899 176.094 -0.055 0.000 1.042 110 V CA -1.010 61.265 62.300 -0.041 0.000 0.928 110 V CB 0.802 32.636 31.823 0.018 0.000 0.986 110 V HN 0.344 nan 8.190 nan 0.000 0.462 111 L N 4.358 125.548 121.223 -0.056 0.000 2.315 111 L HA 0.440 4.782 4.340 0.003 0.000 0.283 111 L C 0.511 177.365 176.870 -0.027 0.000 1.089 111 L CA 0.344 55.156 54.840 -0.047 0.000 0.833 111 L CB 0.088 42.117 42.059 -0.050 0.000 1.170 111 L HN 0.798 nan 8.230 nan 0.000 0.442 112 E N 2.557 122.743 120.200 -0.024 0.000 2.092 112 E HA 0.223 4.575 4.350 0.003 0.000 0.271 112 E C -0.675 175.916 176.600 -0.016 0.000 0.919 112 E CA -0.852 55.539 56.400 -0.016 0.000 0.760 112 E CB 1.426 31.119 29.700 -0.012 0.000 1.106 112 E HN 0.304 nan 8.360 nan 0.000 0.408 113 Q N 2.285 122.077 119.800 -0.013 0.000 2.281 113 Q HA 0.330 4.672 4.340 0.003 0.000 0.267 113 Q C -0.357 175.637 176.000 -0.010 0.000 1.053 113 Q CA 0.342 56.137 55.803 -0.012 0.000 0.905 113 Q CB 0.750 29.481 28.738 -0.011 0.000 1.195 113 Q HN 0.677 nan 8.270 nan 0.000 0.398 114 G N 2.842 111.635 108.800 -0.011 0.000 2.871 114 G HA2 0.495 4.457 3.960 0.003 0.000 0.282 114 G HA3 0.495 4.457 3.960 0.003 0.000 0.282 114 G C -1.578 173.317 174.900 -0.009 0.000 1.212 114 G CA -0.835 44.259 45.100 -0.009 0.000 0.812 114 G HN 0.487 nan 8.290 nan 0.000 0.547 115 K N 0.540 120.936 120.400 -0.008 0.000 2.502 115 K HA 0.542 4.863 4.320 0.003 0.000 0.254 115 K C -0.357 176.239 176.600 -0.008 0.000 0.947 115 K CA -0.670 55.612 56.287 -0.007 0.000 0.834 115 K CB 1.537 34.034 32.500 -0.006 0.000 1.112 115 K HN 0.801 nan 8.250 nan 0.000 0.427 116 V N 4.076 123.985 119.914 -0.009 0.000 2.508 116 V HA 0.434 4.556 4.120 0.003 0.000 0.281 116 V C 0.143 176.233 176.094 -0.007 0.000 1.041 116 V CA -0.484 61.811 62.300 -0.008 0.000 1.016 116 V CB 0.984 32.801 31.823 -0.010 0.000 0.984 116 V HN 0.602 nan 8.190 nan 0.000 0.478 117 V N 0.000 119.910 119.914 -0.006 0.000 2.409 117 V HA 0.000 4.122 4.120 0.003 0.000 0.244 117 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 117 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 117 V HN 0.000 nan 8.190 nan 0.000 0.556