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 3cxc_1_S DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N 1.412 121.812 120.400 0.000 0.000 2.418 2 K HA 0.093 4.413 4.320 0.000 0.000 0.195 2 K C 0.089 176.689 176.600 -0.000 0.000 1.035 2 K CA 0.054 56.341 56.287 0.000 0.000 1.003 2 K CB -0.003 32.497 32.500 0.001 0.000 0.793 2 K HN 0.669 nan 8.250 nan 0.000 0.494 3 Q N 1.712 121.512 119.800 -0.000 0.000 2.295 3 Q HA 0.117 4.457 4.340 0.000 0.000 0.259 3 Q C -2.129 173.870 176.000 -0.001 0.000 0.976 3 Q CA -2.058 53.744 55.803 -0.001 0.000 0.923 3 Q CB 1.156 29.893 28.738 -0.001 0.000 1.185 3 Q HN -0.058 nan 8.270 nan 0.000 0.410 4 P HA -0.261 nan 4.420 nan 0.000 0.216 4 P C 0.456 177.755 177.300 -0.002 0.000 1.167 4 P CA 1.404 64.503 63.100 -0.002 0.000 0.914 4 P CB 0.261 31.960 31.700 -0.001 0.000 0.793 5 D N -0.940 119.459 120.400 -0.002 0.000 2.149 5 D HA -0.185 4.455 4.640 0.000 0.000 0.194 5 D C 1.836 178.134 176.300 -0.004 0.000 1.001 5 D CA 1.298 55.296 54.000 -0.003 0.000 0.849 5 D CB -0.394 40.404 40.800 -0.002 0.000 0.939 5 D HN 0.256 nan 8.370 nan 0.000 0.449 6 K N -0.095 120.303 120.400 -0.003 0.000 2.062 6 K HA -0.072 4.248 4.320 0.000 0.000 0.205 6 K C 2.181 178.778 176.600 -0.005 0.000 1.051 6 K CA 0.585 56.870 56.287 -0.004 0.000 0.941 6 K CB 0.003 32.501 32.500 -0.003 0.000 0.719 6 K HN 0.099 nan 8.250 nan 0.000 0.440 7 Q N 1.043 120.840 119.800 -0.005 0.000 2.014 7 Q HA -0.183 4.157 4.340 0.000 0.000 0.207 7 Q C 2.132 178.127 176.000 -0.008 0.000 0.993 7 Q CA 1.700 57.499 55.803 -0.006 0.000 0.850 7 Q CB -0.306 28.429 28.738 -0.004 0.000 0.916 7 Q HN 0.314 nan 8.270 nan 0.000 0.417 8 R N 0.546 121.042 120.500 -0.007 0.000 2.091 8 R HA -0.146 4.194 4.340 0.000 0.000 0.238 8 R C 2.409 178.703 176.300 -0.010 0.000 1.136 8 R CA 1.469 57.564 56.100 -0.008 0.000 0.959 8 R CB -0.326 29.970 30.300 -0.006 0.000 0.856 8 R HN 0.215 nan 8.270 nan 0.000 0.437 9 K N 1.129 121.524 120.400 -0.009 0.000 2.009 9 K HA -0.186 4.134 4.320 0.000 0.000 0.210 9 K C 2.293 178.885 176.600 -0.013 0.000 1.049 9 K CA 2.164 58.445 56.287 -0.010 0.000 0.929 9 K CB -0.127 32.368 32.500 -0.007 0.000 0.714 9 K HN 0.210 nan 8.250 nan 0.000 0.440 10 S N 0.322 116.013 115.700 -0.014 0.000 2.383 10 S HA -0.233 4.237 4.470 0.000 0.000 0.229 10 S C 2.018 176.602 174.600 -0.026 0.000 1.030 10 S CA 1.338 59.528 58.200 -0.018 0.000 1.002 10 S CB -0.419 62.772 63.200 -0.015 0.000 0.829 10 S HN 0.445 nan 8.310 nan 0.000 0.467 11 Q N 0.540 120.326 119.800 -0.023 0.000 2.079 11 Q HA 0.068 4.408 4.340 0.000 0.000 0.200 11 Q C 2.519 178.500 176.000 -0.031 0.000 0.974 11 Q CA 1.105 56.891 55.803 -0.028 0.000 0.840 11 Q CB -0.140 28.585 28.738 -0.021 0.000 0.898 11 Q HN 0.544 nan 8.270 nan 0.000 0.430 12 R N 0.086 120.571 120.500 -0.024 0.000 2.236 12 R HA 0.042 4.382 4.340 0.000 0.000 0.208 12 R C 1.064 177.348 176.300 -0.027 0.000 1.036 12 R CA 0.590 56.676 56.100 -0.024 0.000 1.001 12 R CB 0.342 30.632 30.300 -0.017 0.000 0.896 12 R HN 0.061 nan 8.270 nan 0.000 0.464 13 R N -0.621 119.862 120.500 -0.028 0.000 2.543 13 R HA 0.281 4.621 4.340 0.000 0.000 0.323 13 R C -0.373 175.905 176.300 -0.037 0.000 1.002 13 R CA -0.246 55.838 56.100 -0.027 0.000 1.106 13 R CB 1.395 31.684 30.300 -0.018 0.000 1.280 13 R HN -0.032 nan 8.270 nan 0.000 0.549 14 A N 2.918 125.707 122.820 -0.053 0.000 2.488 14 A HA 0.277 4.597 4.320 0.000 0.000 0.249 14 A C -2.078 175.447 177.584 -0.099 0.000 1.083 14 A CA -1.062 50.926 52.037 -0.081 0.000 0.768 14 A CB -0.014 18.926 19.000 -0.099 0.000 1.017 14 A HN -0.046 nan 8.150 nan 0.000 0.496 15 P HA -0.038 nan 4.420 nan 0.000 0.271 15 P C 1.178 178.403 177.300 -0.125 0.000 1.228 15 P CA -0.237 62.821 63.100 -0.069 0.000 0.797 15 P CB 0.399 32.099 31.700 0.000 0.000 0.914 16 L N 0.708 121.906 121.223 -0.041 0.000 1.989 16 L HA -0.245 4.095 4.340 0.000 0.000 0.211 16 L C 2.602 179.384 176.870 -0.146 0.000 1.071 16 L CA 1.713 56.505 54.840 -0.080 0.000 0.749 16 L CB -0.954 41.096 42.059 -0.015 0.000 0.890 16 L HN 0.638 nan 8.230 nan 0.000 0.431 17 H N -0.536 118.504 119.070 -0.050 0.000 2.456 17 H HA -0.145 4.411 4.556 0.000 0.000 0.296 17 H C 1.326 176.691 175.328 0.062 0.000 1.079 17 H CA 1.284 57.362 56.048 0.051 0.000 1.322 17 H CB -0.355 29.471 29.762 0.107 0.000 1.388 17 H HN 0.492 nan 8.280 nan 0.000 0.538 18 E N 0.664 120.450 120.200 -0.691 0.000 2.502 18 E HA 0.043 4.393 4.350 0.000 0.000 0.194 18 E C 1.562 178.032 176.600 -0.216 0.000 1.062 18 E CA -0.213 55.926 56.400 -0.435 0.000 0.867 18 E CB 0.269 29.687 29.700 -0.471 0.000 0.888 18 E HN 0.499 nan 8.360 nan 0.000 0.510 19 R N -0.370 119.984 120.500 -0.243 0.000 2.312 19 R HA 0.078 4.418 4.340 0.000 0.000 0.205 19 R C 1.411 177.611 176.300 -0.168 0.000 0.904 19 R CA 0.072 56.055 56.100 -0.196 0.000 1.052 19 R CB 0.174 30.346 30.300 -0.213 0.000 1.014 19 R HN 0.278 nan 8.270 nan 0.000 0.503 20 H N 2.222 121.267 119.070 -0.041 0.000 2.387 20 H HA -0.100 4.456 4.556 0.000 0.000 0.299 20 H C 1.788 177.102 175.328 -0.023 0.000 1.090 20 H CA 1.466 57.501 56.048 -0.022 0.000 1.332 20 H CB 0.181 29.939 29.762 -0.007 0.000 1.386 20 H HN 0.260 nan 8.280 nan 0.000 0.516 21 K N 1.038 121.490 120.400 0.086 0.000 2.360 21 K HA -0.117 4.203 4.320 0.000 0.000 0.201 21 K C 1.595 178.204 176.600 0.015 0.000 1.046 21 K CA 1.107 57.418 56.287 0.040 0.000 0.945 21 K CB -0.074 32.439 32.500 0.022 0.000 0.750 21 K HN 0.338 nan 8.250 nan 0.000 0.464 22 Q N 1.044 120.842 119.800 -0.002 0.000 2.389 22 Q HA 0.002 4.343 4.340 0.000 0.000 0.204 22 Q C 0.983 176.981 176.000 -0.003 0.000 0.944 22 Q CA 0.783 56.579 55.803 -0.012 0.000 0.908 22 Q CB 0.604 29.323 28.738 -0.031 0.000 1.002 22 Q HN 0.329 nan 8.270 nan 0.000 0.493 23 V N -1.362 118.557 119.914 0.009 0.000 2.933 23 V HA 0.340 4.460 4.120 0.000 0.000 0.374 23 V C -0.021 176.086 176.094 0.022 0.000 1.321 23 V CA -0.497 61.811 62.300 0.015 0.000 1.290 23 V CB -0.420 31.413 31.823 0.018 0.000 1.346 23 V HN 0.070 nan 8.190 nan 0.000 0.560 24 R N 1.220 121.731 120.500 0.017 0.000 2.500 24 R HA 0.889 5.229 4.340 0.000 0.000 0.277 24 R C -0.135 176.170 176.300 0.007 0.000 1.026 24 R CA 0.254 56.361 56.100 0.012 0.000 1.058 24 R CB 1.858 32.165 30.300 0.012 0.000 1.078 24 R HN 0.561 nan 8.270 nan 0.000 0.509 25 A N 0.775 123.597 122.820 0.004 0.000 2.539 25 A HA 0.426 4.746 4.320 0.000 0.000 0.296 25 A C -0.548 177.038 177.584 0.004 0.000 1.073 25 A CA -0.623 51.417 52.037 0.004 0.000 0.700 25 A CB 1.889 20.890 19.000 0.003 0.000 1.296 25 A HN 0.552 nan 8.150 nan 0.000 0.405 26 T N 0.838 115.396 114.554 0.007 0.000 2.900 26 T HA 0.458 4.808 4.350 0.000 0.000 0.307 26 T C -0.096 174.611 174.700 0.011 0.000 1.065 26 T CA 0.269 62.375 62.100 0.010 0.000 1.105 26 T CB -0.371 68.505 68.868 0.012 0.000 0.979 26 T HN 0.395 nan 8.240 nan 0.000 0.544 27 L N 3.478 124.710 121.223 0.016 0.000 2.322 27 L HA 0.412 4.752 4.340 0.000 0.000 0.279 27 L C 1.101 177.988 176.870 0.028 0.000 1.036 27 L CA -0.930 53.923 54.840 0.022 0.000 0.807 27 L CB 1.682 43.761 42.059 0.033 0.000 1.226 27 L HN 0.812 nan 8.230 nan 0.000 0.433 28 S N 1.563 117.281 115.700 0.031 0.000 2.589 28 S HA 0.041 4.511 4.470 0.000 0.000 0.256 28 S C 1.231 175.851 174.600 0.033 0.000 1.383 28 S CA 0.070 58.288 58.200 0.030 0.000 0.983 28 S CB 0.824 64.043 63.200 0.031 0.000 0.908 28 S HN 0.728 nan 8.310 nan 0.000 0.572 29 A N 0.924 123.760 122.820 0.027 0.000 1.902 29 A HA -0.100 4.220 4.320 0.000 0.000 0.217 29 A C 1.915 179.516 177.584 0.029 0.000 1.181 29 A CA 1.675 53.727 52.037 0.025 0.000 0.623 29 A CB -1.114 17.897 19.000 0.018 0.000 0.818 29 A HN 0.899 nan 8.150 nan 0.000 0.443 30 D N 0.213 120.631 120.400 0.030 0.000 2.084 30 D HA -0.138 4.502 4.640 0.000 0.000 0.194 30 D C 2.020 178.349 176.300 0.049 0.000 0.990 30 D CA 1.339 55.357 54.000 0.030 0.000 0.826 30 D CB -0.456 40.361 40.800 0.029 0.000 0.971 30 D HN 0.444 nan 8.370 nan 0.000 0.453 31 L N 0.671 121.942 121.223 0.080 0.000 2.042 31 L HA -0.171 4.169 4.340 0.000 0.000 0.210 31 L C 2.710 179.679 176.870 0.165 0.000 1.076 31 L CA 1.173 56.105 54.840 0.154 0.000 0.749 31 L CB -0.318 41.822 42.059 0.136 0.000 0.893 31 L HN -0.035 nan 8.230 nan 0.000 0.432 32 R N -0.209 120.349 120.500 0.097 0.000 2.091 32 R HA -0.232 4.108 4.340 0.000 0.000 0.238 32 R C 2.236 178.576 176.300 0.067 0.000 1.136 32 R CA 1.687 57.837 56.100 0.082 0.000 0.959 32 R CB -0.343 29.987 30.300 0.049 0.000 0.856 32 R HN 0.275 nan 8.270 nan 0.000 0.437 33 E N 1.254 121.477 120.200 0.039 0.000 2.038 33 E HA -0.224 4.126 4.350 0.000 0.000 0.195 33 E C 1.771 178.354 176.600 -0.028 0.000 1.000 33 E CA 1.658 58.062 56.400 0.006 0.000 0.803 33 E CB -0.096 29.602 29.700 -0.003 0.000 0.750 33 E HN 0.290 nan 8.360 nan 0.000 0.448 34 E N -1.623 118.544 120.200 -0.055 0.000 2.085 34 E HA -0.192 4.159 4.350 0.000 0.000 0.194 34 E C 0.938 177.288 176.600 -0.416 0.000 0.994 34 E CA 1.279 57.529 56.400 -0.250 0.000 0.801 34 E CB -0.037 29.475 29.700 -0.314 0.000 0.743 34 E HN 0.441 nan 8.360 nan 0.000 0.453 35 Y N -1.537 118.763 120.300 0.000 0.000 2.500 35 Y HA 0.314 4.864 4.550 0.000 0.000 0.246 35 Y C 0.976 176.876 175.900 -0.000 0.000 1.146 35 Y CA 0.152 58.252 58.100 -0.001 0.000 1.230 35 Y CB 1.402 39.861 38.460 -0.001 0.000 1.214 35 Y HN 0.082 nan 8.280 nan 0.000 0.526 36 G N 1.438 110.303 108.800 0.107 0.000 2.295 36 G HA2 -0.264 3.696 3.960 0.000 0.000 0.287 36 G HA3 -0.264 3.696 3.960 0.000 0.000 0.287 36 G C -0.284 174.660 174.900 0.072 0.000 1.055 36 G CA 0.157 45.298 45.100 0.068 0.000 0.922 36 G HN 0.420 nan 8.290 nan 0.000 0.503 37 Q N -1.991 117.858 119.800 0.083 0.000 2.345 37 Q HA 0.504 4.844 4.340 0.000 0.000 0.275 37 Q C 0.934 176.961 176.000 0.046 0.000 1.063 37 Q CA -0.978 54.858 55.803 0.055 0.000 0.819 37 Q CB 1.648 30.415 28.738 0.049 0.000 1.356 37 Q HN 0.215 nan 8.270 nan 0.000 0.418 38 R N 1.269 121.787 120.500 0.030 0.000 2.127 38 R HA 0.032 4.372 4.340 0.000 0.000 0.217 38 R C 0.200 176.512 176.300 0.020 0.000 1.074 38 R CA 1.230 57.345 56.100 0.025 0.000 0.991 38 R CB 0.425 30.736 30.300 0.019 0.000 0.895 38 R HN 0.714 nan 8.270 nan 0.000 0.450 39 N N -1.379 117.329 118.700 0.013 0.000 2.902 39 N HA 0.352 5.092 4.740 0.000 0.000 0.268 39 N C -1.637 173.868 175.510 -0.008 0.000 1.450 39 N CA -0.834 52.219 53.050 0.004 0.000 0.819 39 N CB 2.162 40.653 38.487 0.005 0.000 1.540 39 N HN -0.089 nan 8.380 nan 0.000 0.545 40 V N -0.609 119.295 119.914 -0.016 0.000 3.232 40 V HA 0.408 4.528 4.120 0.000 0.000 0.303 40 V C -1.039 175.043 176.094 -0.021 0.000 1.311 40 V CA -0.982 61.298 62.300 -0.033 0.000 1.061 40 V CB 2.460 34.245 31.823 -0.064 0.000 1.085 40 V HN 0.798 nan 8.190 nan 0.000 0.447 41 R N 2.917 123.403 120.500 -0.025 0.000 2.419 41 R HA 0.402 4.742 4.340 0.000 0.000 0.305 41 R C -0.808 175.488 176.300 -0.006 0.000 1.242 41 R CA -0.279 55.820 56.100 -0.001 0.000 1.105 41 R CB 0.121 30.423 30.300 0.004 0.000 1.116 41 R HN 0.650 nan 8.270 nan 0.000 0.523 42 V N 4.679 124.592 119.914 -0.002 0.000 2.839 42 V HA -0.199 3.921 4.120 0.000 0.000 0.296 42 V C 0.657 176.751 176.094 -0.000 0.000 1.239 42 V CA 0.965 63.262 62.300 -0.005 0.000 1.349 42 V CB -0.269 31.555 31.823 0.002 0.000 0.852 42 V HN 0.791 nan 8.190 nan 0.000 0.504 43 N N 2.711 121.405 118.700 -0.011 0.000 2.362 43 N HA 0.494 5.234 4.740 0.000 0.000 0.299 43 N C 0.766 176.271 175.510 -0.009 0.000 1.170 43 N CA -0.127 52.917 53.050 -0.010 0.000 0.825 43 N CB 2.093 40.566 38.487 -0.023 0.000 1.299 43 N HN 0.699 nan 8.380 nan 0.000 0.502 44 A N 0.601 123.416 122.820 -0.009 0.000 2.277 44 A HA 0.027 4.347 4.320 0.000 0.000 0.208 44 A C 1.449 179.027 177.584 -0.010 0.000 1.202 44 A CA 1.503 53.534 52.037 -0.010 0.000 0.762 44 A CB -0.661 18.330 19.000 -0.015 0.000 0.770 44 A HN 0.756 nan 8.150 nan 0.000 0.487 45 G N -1.059 107.734 108.800 -0.011 0.000 2.768 45 G HA2 0.153 4.113 3.960 0.000 0.000 0.201 45 G HA3 0.153 4.113 3.960 0.000 0.000 0.201 45 G C 0.069 174.963 174.900 -0.010 0.000 1.089 45 G CA 0.092 45.186 45.100 -0.011 0.000 0.787 45 G HN 0.406 nan 8.290 nan 0.000 0.547 46 D N 1.132 121.524 120.400 -0.013 0.000 2.383 46 D HA 0.236 4.876 4.640 0.000 0.000 0.233 46 D C 0.147 176.443 176.300 -0.006 0.000 1.233 46 D CA 0.827 54.820 54.000 -0.013 0.000 0.881 46 D CB 0.459 41.249 40.800 -0.018 0.000 1.212 46 D HN -0.025 nan 8.370 nan 0.000 0.467 47 T N 0.219 114.772 114.554 -0.002 0.000 2.855 47 T HA 0.584 4.934 4.350 0.000 0.000 0.281 47 T C -0.324 174.378 174.700 0.002 0.000 1.007 47 T CA -0.599 61.502 62.100 0.002 0.000 1.009 47 T CB 1.595 70.467 68.868 0.006 0.000 0.983 47 T HN 0.046 nan 8.240 nan 0.000 0.455 48 V N 2.511 122.427 119.914 0.003 0.000 3.049 48 V HA 0.504 4.624 4.120 0.000 0.000 0.309 48 V C -1.139 174.960 176.094 0.008 0.000 1.148 48 V CA -1.057 61.246 62.300 0.004 0.000 0.990 48 V CB 2.501 34.325 31.823 0.000 0.000 1.039 48 V HN 1.009 nan 8.190 nan 0.000 0.430 49 E N 2.460 122.667 120.200 0.012 0.000 2.199 49 E HA 0.689 5.039 4.350 0.000 0.000 0.269 49 E C -1.401 175.212 176.600 0.022 0.000 0.899 49 E CA -0.792 55.619 56.400 0.019 0.000 0.772 49 E CB 2.175 31.887 29.700 0.021 0.000 1.155 49 E HN 0.281 nan 8.360 nan 0.000 0.408 50 V N 4.910 124.844 119.914 0.034 0.000 2.427 50 V HA 0.022 4.142 4.120 0.000 0.000 0.268 50 V C 0.883 177.006 176.094 0.048 0.000 1.046 50 V CA -0.062 62.266 62.300 0.046 0.000 0.970 50 V CB 0.302 32.175 31.823 0.084 0.000 1.001 50 V HN 0.791 nan 8.190 nan 0.000 0.476 51 L N 3.994 125.240 121.223 0.038 0.000 2.554 51 L HA 0.243 4.584 4.340 0.000 0.000 0.225 51 L C 1.997 178.887 176.870 0.034 0.000 1.104 51 L CA 0.296 55.156 54.840 0.032 0.000 0.866 51 L CB -0.062 42.012 42.059 0.024 0.000 1.047 51 L HN 0.570 nan 8.230 nan 0.000 0.468 52 R N -0.457 120.068 120.500 0.043 0.000 2.622 52 R HA 0.256 4.596 4.340 0.000 0.000 0.180 52 R C 1.191 177.523 176.300 0.052 0.000 0.813 52 R CA 0.716 56.840 56.100 0.040 0.000 1.049 52 R CB -0.574 29.745 30.300 0.031 0.000 1.438 52 R HN 0.175 nan 8.270 nan 0.000 0.636 53 G N 1.507 110.357 108.800 0.083 0.000 2.332 53 G HA2 -0.155 3.805 3.960 0.000 0.000 0.311 53 G HA3 -0.155 3.805 3.960 0.000 0.000 0.311 53 G C 0.314 175.259 174.900 0.076 0.000 1.392 53 G CA 0.256 45.423 45.100 0.112 0.000 1.110 53 G HN 0.092 nan 8.290 nan 0.000 0.594 54 D N -0.863 119.568 120.400 0.053 0.000 2.317 54 D HA 0.028 4.668 4.640 0.000 0.000 0.211 54 D C 1.683 177.808 176.300 -0.292 0.000 0.966 54 D CA 0.601 54.504 54.000 -0.161 0.000 0.876 54 D CB 0.023 40.639 40.800 -0.307 0.000 0.927 54 D HN 0.251 nan 8.370 nan 0.000 0.519 55 F N 0.729 120.673 119.950 -0.010 0.000 2.664 55 F HA 0.353 4.880 4.527 0.000 0.000 0.303 55 F C 1.179 176.976 175.800 -0.006 0.000 1.092 55 F CA -0.662 57.333 58.000 -0.009 0.000 1.305 55 F CB -0.354 38.639 39.000 -0.012 0.000 1.054 55 F HN -0.242 nan 8.300 nan 0.000 0.565 56 A N 0.436 123.334 122.820 0.129 0.000 2.587 56 A HA 0.370 4.690 4.320 0.000 0.000 0.233 56 A C 1.591 179.212 177.584 0.063 0.000 1.049 56 A CA 1.125 53.211 52.037 0.082 0.000 0.754 56 A CB -0.647 18.380 19.000 0.046 0.000 0.977 56 A HN 0.947 nan 8.150 nan 0.000 0.509 57 G N 1.355 110.188 108.800 0.055 0.000 2.345 57 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 57 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 57 G C 0.240 175.170 174.900 0.049 0.000 1.058 57 G CA 0.354 45.480 45.100 0.042 0.000 0.632 57 G HN 0.895 nan 8.290 nan 0.000 0.508 58 E N 1.109 121.354 120.200 0.074 0.000 2.408 58 E HA 0.525 4.875 4.350 0.000 0.000 0.259 58 E C -0.034 176.596 176.600 0.050 0.000 1.110 58 E CA 0.253 56.696 56.400 0.072 0.000 0.929 58 E CB 0.733 30.502 29.700 0.116 0.000 0.971 58 E HN 0.491 nan 8.360 nan 0.000 0.438 59 E N -0.642 119.580 120.200 0.037 0.000 2.343 59 E HA 0.626 4.976 4.350 0.000 0.000 0.270 59 E C -0.737 175.873 176.600 0.016 0.000 0.895 59 E CA -0.683 55.731 56.400 0.023 0.000 0.767 59 E CB 2.139 31.852 29.700 0.020 0.000 1.248 59 E HN 0.566 nan 8.360 nan 0.000 0.440 60 G N 1.086 109.891 108.800 0.007 0.000 2.495 60 G HA2 0.193 4.153 3.960 0.000 0.000 0.294 60 G HA3 0.193 4.153 3.960 0.000 0.000 0.294 60 G C -1.624 173.276 174.900 -0.001 0.000 1.397 60 G CA -0.739 44.362 45.100 0.002 0.000 0.790 60 G HN 0.469 nan 8.290 nan 0.000 0.486 61 E N -0.164 120.035 120.200 -0.001 0.000 2.249 61 E HA 0.467 4.817 4.350 0.000 0.000 0.280 61 E C -0.249 176.351 176.600 -0.000 0.000 1.016 61 E CA -0.630 55.770 56.400 0.000 0.000 0.830 61 E CB 1.604 31.305 29.700 0.002 0.000 1.081 61 E HN 0.206 nan 8.360 nan 0.000 0.395 62 V N 7.229 127.143 119.914 -0.000 0.000 2.400 62 V HA -0.073 4.047 4.120 0.000 0.000 0.263 62 V C 1.255 177.353 176.094 0.006 0.000 1.026 62 V CA 0.075 62.377 62.300 0.004 0.000 1.077 62 V CB -0.128 31.696 31.823 0.001 0.000 1.054 62 V HN 0.773 nan 8.190 nan 0.000 0.477 63 I N 3.207 123.788 120.570 0.019 0.000 2.500 63 I HA 0.057 4.227 4.170 0.000 0.000 0.252 63 I C 0.981 177.090 176.117 -0.012 0.000 1.142 63 I CA 1.002 62.312 61.300 0.016 0.000 1.451 63 I CB -0.835 37.189 38.000 0.040 0.000 1.093 63 I HN 0.724 nan 8.210 nan 0.000 0.430 64 N N -0.788 117.900 118.700 -0.021 0.000 2.598 64 N HA 0.449 5.189 4.740 0.000 0.000 0.263 64 N C -1.612 173.847 175.510 -0.085 0.000 1.254 64 N CA -0.323 52.661 53.050 -0.110 0.000 0.863 64 N CB 2.323 40.621 38.487 -0.315 0.000 1.586 64 N HN -0.265 nan 8.380 nan 0.000 0.491 65 V N 1.858 121.722 119.914 -0.084 0.000 2.462 65 V HA 0.339 4.460 4.120 0.000 0.000 0.288 65 V C -1.124 174.936 176.094 -0.057 0.000 1.020 65 V CA -0.826 61.447 62.300 -0.045 0.000 0.857 65 V CB 1.355 33.172 31.823 -0.010 0.000 1.013 65 V HN 0.692 nan 8.190 nan 0.000 0.431 66 D N 4.149 124.515 120.400 -0.057 0.000 2.313 66 D HA 0.329 4.969 4.640 0.000 0.000 0.239 66 D C 0.813 177.085 176.300 -0.046 0.000 1.142 66 D CA -0.220 53.747 54.000 -0.056 0.000 0.847 66 D CB 1.902 42.673 40.800 -0.049 0.000 1.082 66 D HN 0.430 nan 8.370 nan 0.000 0.480 67 L N 3.048 124.233 121.223 -0.064 0.000 2.240 67 L HA -0.062 4.278 4.340 0.000 0.000 0.211 67 L C 2.030 178.850 176.870 -0.083 0.000 1.106 67 L CA 0.506 55.289 54.840 -0.095 0.000 0.793 67 L CB -0.022 41.946 42.059 -0.152 0.000 0.927 67 L HN 0.503 nan 8.230 nan 0.000 0.446 68 D N 0.784 121.147 120.400 -0.061 0.000 2.085 68 D HA -0.174 4.466 4.640 0.000 0.000 0.199 68 D C 1.672 177.950 176.300 -0.036 0.000 0.981 68 D CA 1.225 55.196 54.000 -0.048 0.000 0.834 68 D CB 0.269 41.048 40.800 -0.036 0.000 0.992 68 D HN 0.205 nan 8.370 nan 0.000 0.457 69 K N 0.104 120.489 120.400 -0.025 0.000 2.487 69 K HA 0.248 4.568 4.320 0.000 0.000 0.192 69 K C 0.577 177.171 176.600 -0.011 0.000 1.027 69 K CA 0.445 56.724 56.287 -0.012 0.000 1.054 69 K CB 0.387 32.889 32.500 0.004 0.000 0.824 69 K HN 0.185 nan 8.250 nan 0.000 0.510 70 A N 0.933 123.740 122.820 -0.022 0.000 2.466 70 A HA -0.155 4.165 4.320 0.000 0.000 0.295 70 A C -0.135 177.448 177.584 -0.002 0.000 1.465 70 A CA 0.576 52.601 52.037 -0.020 0.000 0.744 70 A CB -1.827 17.159 19.000 -0.023 0.000 1.098 70 A HN 0.089 nan 8.150 nan 0.000 0.402 71 V N 0.793 120.713 119.914 0.010 0.000 3.159 71 V HA 0.834 4.954 4.120 0.000 0.000 0.308 71 V C 0.124 176.252 176.094 0.057 0.000 1.190 71 V CA -0.168 62.152 62.300 0.033 0.000 1.037 71 V CB 2.411 34.263 31.823 0.048 0.000 1.060 71 V HN 1.111 nan 8.190 nan 0.000 0.437 72 I N -0.829 119.791 120.570 0.083 0.000 2.828 72 I HA 0.719 4.889 4.170 0.000 0.000 0.302 72 I C -1.361 174.885 176.117 0.215 0.000 1.101 72 I CA -0.759 60.608 61.300 0.112 0.000 1.031 72 I CB 2.522 40.548 38.000 0.044 0.000 1.231 72 I HN 0.555 nan 8.210 nan 0.000 0.427 73 H N 3.718 122.757 119.070 -0.052 0.000 2.519 73 H HA 0.622 5.178 4.556 0.000 0.000 0.316 73 H C -0.630 174.656 175.328 -0.070 0.000 1.065 73 H CA -0.664 55.343 56.048 -0.069 0.000 1.264 73 H CB 1.819 31.549 29.762 -0.054 0.000 1.413 73 H HN 0.402 nan 8.280 nan 0.000 0.465 74 V N 3.093 122.995 119.914 -0.021 0.000 2.483 74 V HA 0.106 4.226 4.120 0.000 0.000 0.295 74 V C 0.532 176.591 176.094 -0.059 0.000 1.035 74 V CA -0.988 61.288 62.300 -0.039 0.000 0.896 74 V CB 1.744 33.524 31.823 -0.071 0.000 0.986 74 V HN 0.778 nan 8.190 nan 0.000 0.447 75 E N 3.729 123.913 120.200 -0.026 0.000 2.480 75 E HA -0.015 4.335 4.350 0.000 0.000 0.258 75 E C 0.038 176.617 176.600 -0.034 0.000 0.984 75 E CA 0.443 56.830 56.400 -0.022 0.000 0.930 75 E CB 0.166 29.863 29.700 -0.004 0.000 0.936 75 E HN 0.761 nan 8.360 nan 0.000 0.466 76 D N 1.650 122.030 120.400 -0.034 0.000 2.911 76 D HA -0.157 4.483 4.640 0.000 0.000 0.199 76 D C -0.623 175.653 176.300 -0.040 0.000 1.041 76 D CA 0.820 54.812 54.000 -0.014 0.000 1.013 76 D CB -1.139 39.670 40.800 0.016 0.000 1.093 76 D HN 0.236 nan 8.370 nan 0.000 0.431 77 V N 1.997 121.799 119.914 -0.186 0.000 2.258 77 V HA 0.432 4.552 4.120 0.000 0.000 0.258 77 V C 0.968 176.779 176.094 -0.470 0.000 1.121 77 V CA 0.678 62.649 62.300 -0.548 0.000 0.942 77 V CB 0.864 32.283 31.823 -0.673 0.000 1.170 77 V HN 0.338 nan 8.190 nan 0.000 0.487 78 T N 2.291 116.734 114.554 -0.185 0.000 2.716 78 T HA 0.838 5.188 4.350 0.000 0.000 0.286 78 T C -0.872 173.894 174.700 0.109 0.000 1.052 78 T CA -0.887 61.173 62.100 -0.066 0.000 1.024 78 T CB 1.990 70.847 68.868 -0.020 0.000 1.349 78 T HN 0.176 nan 8.240 nan 0.000 0.525 79 L N 0.514 121.772 121.223 0.059 0.000 2.401 79 L HA 0.605 4.945 4.340 0.000 0.000 0.266 79 L C -0.749 176.148 176.870 0.045 0.000 0.991 79 L CA -1.088 53.801 54.840 0.081 0.000 0.818 79 L CB 2.324 44.420 42.059 0.062 0.000 1.321 79 L HN 0.851 nan 8.230 nan 0.000 0.413 80 E N 3.533 123.759 120.200 0.043 0.000 2.129 80 E HA 0.169 4.519 4.350 0.000 0.000 0.283 80 E C -0.769 175.842 176.600 0.019 0.000 1.080 80 E CA -0.207 56.209 56.400 0.027 0.000 0.867 80 E CB 0.599 30.313 29.700 0.023 0.000 1.056 80 E HN 0.236 nan 8.360 nan 0.000 0.404 81 K N 2.848 123.257 120.400 0.015 0.000 2.138 81 K HA 0.110 4.430 4.320 0.000 0.000 0.251 81 K C 0.994 177.600 176.600 0.010 0.000 1.015 81 K CA 0.061 56.355 56.287 0.012 0.000 0.917 81 K CB 0.703 33.209 32.500 0.010 0.000 1.021 81 K HN 0.573 nan 8.250 nan 0.000 0.485 82 T N 1.110 115.668 114.554 0.008 0.000 2.708 82 T HA -0.174 4.176 4.350 0.000 0.000 0.266 82 T C 1.191 175.895 174.700 0.006 0.000 1.037 82 T CA 2.026 64.129 62.100 0.007 0.000 1.146 82 T CB -0.386 68.486 68.868 0.005 0.000 0.865 82 T HN 0.730 nan 8.240 nan 0.000 0.435 83 D N 0.711 121.115 120.400 0.007 0.000 2.392 83 D HA 0.181 4.821 4.640 0.000 0.000 0.228 83 D C 1.533 177.837 176.300 0.007 0.000 1.003 83 D CA 0.912 54.916 54.000 0.006 0.000 0.917 83 D CB -0.660 40.144 40.800 0.006 0.000 0.890 83 D HN 0.531 nan 8.370 nan 0.000 0.532 84 G N -0.147 108.658 108.800 0.008 0.000 2.279 84 G HA2 -0.323 3.637 3.960 0.000 0.000 0.223 84 G HA3 -0.323 3.637 3.960 0.000 0.000 0.223 84 G C 0.181 175.087 174.900 0.010 0.000 1.015 84 G CA 0.071 45.176 45.100 0.008 0.000 0.621 84 G HN 0.618 nan 8.290 nan 0.000 0.506 85 E N 0.995 121.201 120.200 0.010 0.000 2.468 85 E HA 0.375 4.725 4.350 0.000 0.000 0.263 85 E C -0.061 176.546 176.600 0.013 0.000 1.192 85 E CA 0.355 56.762 56.400 0.011 0.000 1.016 85 E CB 0.275 29.981 29.700 0.010 0.000 0.980 85 E HN 0.411 nan 8.360 nan 0.000 0.467 86 E N 1.521 121.729 120.200 0.013 0.000 2.224 86 E HA 0.368 4.718 4.350 0.000 0.000 0.265 86 E C -1.370 175.235 176.600 0.008 0.000 0.878 86 E CA -0.870 55.538 56.400 0.013 0.000 0.759 86 E CB 1.543 31.253 29.700 0.016 0.000 1.164 86 E HN 0.373 nan 8.360 nan 0.000 0.414 87 V N 1.482 121.396 119.914 0.000 0.000 2.960 87 V HA 0.740 4.860 4.120 0.000 0.000 0.315 87 V C -2.563 173.495 176.094 -0.060 0.000 1.087 87 V CA -2.581 59.710 62.300 -0.014 0.000 0.982 87 V CB 1.499 33.317 31.823 -0.008 0.000 1.039 87 V HN 0.587 nan 8.190 nan 0.000 0.437 88 P HA 0.252 nan 4.420 nan 0.000 0.276 88 P C -1.028 176.067 177.300 -0.342 0.000 1.230 88 P CA -0.192 62.737 63.100 -0.285 0.000 0.776 88 P CB 1.059 32.482 31.700 -0.461 0.000 0.888 89 R N 5.059 125.349 120.500 -0.350 0.000 2.233 89 R HA 0.426 4.766 4.340 0.000 0.000 0.334 89 R C -2.511 173.591 176.300 -0.331 0.000 1.037 89 R CA -2.713 53.224 56.100 -0.271 0.000 0.920 89 R CB -0.882 29.294 30.300 -0.206 0.000 1.137 89 R HN 0.282 nan 8.270 nan 0.000 0.492 90 P HA -0.054 nan 4.420 nan 0.000 0.266 90 P C -0.829 176.402 177.300 -0.114 0.000 1.180 90 P CA 0.394 63.382 63.100 -0.187 0.000 0.765 90 P CB 0.471 32.132 31.700 -0.065 0.000 0.806 91 L N 1.525 122.706 121.223 -0.069 0.000 2.371 91 L HA 0.443 4.784 4.340 0.000 0.000 0.262 91 L C 0.052 176.916 176.870 -0.010 0.000 1.006 91 L CA -0.930 53.882 54.840 -0.045 0.000 0.818 91 L CB 2.173 44.192 42.059 -0.067 0.000 1.354 91 L HN 0.287 nan 8.230 nan 0.000 0.415 92 D N 0.449 120.848 120.400 -0.002 0.000 2.225 92 D HA 0.082 4.722 4.640 0.000 0.000 0.248 92 D C 1.138 177.441 176.300 0.005 0.000 1.096 92 D CA -0.111 53.892 54.000 0.004 0.000 0.863 92 D CB 2.129 42.933 40.800 0.007 0.000 1.156 92 D HN 0.735 nan 8.370 nan 0.000 0.450 93 T N 0.351 114.909 114.554 0.006 0.000 2.822 93 T HA -0.214 4.136 4.350 0.000 0.000 0.270 93 T C 1.810 176.514 174.700 0.007 0.000 1.064 93 T CA 1.550 63.653 62.100 0.006 0.000 1.131 93 T CB -0.111 68.761 68.868 0.007 0.000 0.858 93 T HN 0.252 nan 8.240 nan 0.000 0.483 94 S N 1.713 117.417 115.700 0.007 0.000 2.442 94 S HA -0.057 4.413 4.470 0.000 0.000 0.236 94 S C 1.432 176.039 174.600 0.011 0.000 1.007 94 S CA 0.784 58.989 58.200 0.009 0.000 0.965 94 S CB -0.594 62.611 63.200 0.008 0.000 0.773 94 S HN 0.616 nan 8.310 nan 0.000 0.504 95 N N 0.644 119.352 118.700 0.013 0.000 2.238 95 N HA 0.261 5.001 4.740 0.000 0.000 0.222 95 N C -0.766 174.755 175.510 0.018 0.000 1.133 95 N CA 0.076 53.136 53.050 0.018 0.000 0.854 95 N CB 1.241 39.742 38.487 0.024 0.000 1.041 95 N HN 0.177 nan 8.380 nan 0.000 0.510 96 V N 0.377 120.298 119.914 0.013 0.000 3.040 96 V HA 0.458 4.578 4.120 0.000 0.000 0.312 96 V C -0.609 175.492 176.094 0.011 0.000 1.115 96 V CA -0.935 61.372 62.300 0.012 0.000 0.998 96 V CB 3.538 35.364 31.823 0.005 0.000 1.042 96 V HN 0.027 nan 8.190 nan 0.000 0.433 97 R N 2.294 122.801 120.500 0.011 0.000 2.532 97 R HA 0.670 5.010 4.340 0.000 0.000 0.297 97 R C -1.805 174.501 176.300 0.010 0.000 0.984 97 R CA -0.437 55.670 56.100 0.011 0.000 0.884 97 R CB 1.995 32.304 30.300 0.015 0.000 1.182 97 R HN 0.511 nan 8.270 nan 0.000 0.442 98 V N 4.277 124.195 119.914 0.007 0.000 2.488 98 V HA 0.114 4.234 4.120 0.000 0.000 0.277 98 V C 1.292 177.392 176.094 0.011 0.000 1.046 98 V CA 0.189 62.491 62.300 0.004 0.000 0.986 98 V CB 1.171 32.990 31.823 -0.006 0.000 0.989 98 V HN 1.033 nan 8.190 nan 0.000 0.475 99 T N -0.773 113.789 114.554 0.012 0.000 2.971 99 T HA 0.190 4.540 4.350 0.000 0.000 0.252 99 T C 0.256 174.970 174.700 0.023 0.000 1.022 99 T CA 0.002 62.114 62.100 0.020 0.000 0.980 99 T CB 0.474 69.353 68.868 0.018 0.000 1.044 99 T HN 0.592 nan 8.240 nan 0.000 0.501 100 D N 0.255 120.664 120.400 0.015 0.000 2.857 100 D HA 0.475 5.115 4.640 0.000 0.000 0.227 100 D C -1.312 174.988 176.300 0.000 0.000 1.192 100 D CA -0.512 53.498 54.000 0.016 0.000 0.857 100 D CB 2.456 43.265 40.800 0.015 0.000 1.645 100 D HN 0.185 nan 8.370 nan 0.000 0.482 101 L N 1.767 122.988 121.223 -0.004 0.000 2.334 101 L HA 0.387 4.727 4.340 0.000 0.000 0.273 101 L C 0.078 176.935 176.870 -0.023 0.000 1.013 101 L CA -0.901 53.918 54.840 -0.034 0.000 0.816 101 L CB 1.916 43.922 42.059 -0.087 0.000 1.278 101 L HN 0.309 nan 8.230 nan 0.000 0.431 102 D N 3.031 123.412 120.400 -0.030 0.000 2.373 102 D HA 0.277 4.917 4.640 0.000 0.000 0.227 102 D C -0.241 176.041 176.300 -0.031 0.000 1.091 102 D CA -0.201 53.787 54.000 -0.021 0.000 0.840 102 D CB 1.340 42.130 40.800 -0.018 0.000 1.060 102 D HN 0.407 nan 8.370 nan 0.000 0.502 103 L N 3.593 124.804 121.223 -0.020 0.000 3.062 103 L HA 0.236 4.576 4.340 0.000 0.000 0.255 103 L C 1.542 178.406 176.870 -0.011 0.000 1.274 103 L CA -0.226 54.601 54.840 -0.022 0.000 1.047 103 L CB 0.294 42.346 42.059 -0.011 0.000 1.402 103 L HN 0.320 nan 8.230 nan 0.000 0.550 104 E N 0.174 120.368 120.200 -0.011 0.000 2.401 104 E HA -0.146 4.204 4.350 0.000 0.000 0.199 104 E C 0.422 177.016 176.600 -0.009 0.000 1.023 104 E CA 0.541 56.937 56.400 -0.007 0.000 0.859 104 E CB 0.194 29.890 29.700 -0.007 0.000 0.780 104 E HN 0.333 nan 8.360 nan 0.000 0.523 105 D N 0.524 120.914 120.400 -0.016 0.000 2.280 105 D HA 0.019 4.659 4.640 0.000 0.000 0.243 105 D C 0.483 176.774 176.300 -0.015 0.000 1.129 105 D CA -0.004 53.985 54.000 -0.018 0.000 0.848 105 D CB 1.041 41.824 40.800 -0.027 0.000 1.107 105 D HN -0.028 nan 8.370 nan 0.000 0.471 106 E N 2.816 123.010 120.200 -0.010 0.000 2.038 106 E HA -0.210 4.140 4.350 0.000 0.000 0.195 106 E C 1.553 178.148 176.600 -0.009 0.000 1.000 106 E CA 1.215 57.612 56.400 -0.005 0.000 0.803 106 E CB 0.234 29.932 29.700 -0.003 0.000 0.750 106 E HN 0.500 nan 8.360 nan 0.000 0.448 107 K N 0.717 121.108 120.400 -0.015 0.000 2.009 107 K HA -0.194 4.126 4.320 0.000 0.000 0.210 107 K C 2.333 178.915 176.600 -0.031 0.000 1.049 107 K CA 1.207 57.481 56.287 -0.021 0.000 0.929 107 K CB -0.226 32.258 32.500 -0.026 0.000 0.714 107 K HN 0.015 nan 8.250 nan 0.000 0.440 108 R N 1.528 122.003 120.500 -0.041 0.000 2.097 108 R HA -0.225 4.115 4.340 0.000 0.000 0.236 108 R C 2.330 178.595 176.300 -0.059 0.000 1.135 108 R CA 2.092 58.156 56.100 -0.060 0.000 0.934 108 R CB -0.231 30.029 30.300 -0.067 0.000 0.846 108 R HN 0.281 nan 8.270 nan 0.000 0.431 109 E N -0.337 119.838 120.200 -0.042 0.000 2.130 109 E HA -0.240 4.110 4.350 0.000 0.000 0.196 109 E C 1.698 178.310 176.600 0.019 0.000 0.998 109 E CA 1.384 57.775 56.400 -0.016 0.000 0.806 109 E CB -0.113 29.597 29.700 0.017 0.000 0.738 109 E HN 0.502 nan 8.360 nan 0.000 0.459 110 A N 1.163 123.989 122.820 0.009 0.000 1.858 110 A HA -0.175 4.145 4.320 0.000 0.000 0.216 110 A C 2.201 179.795 177.584 0.017 0.000 1.190 110 A CA 1.544 53.592 52.037 0.018 0.000 0.617 110 A CB -0.478 18.526 19.000 0.006 0.000 0.827 110 A HN 0.190 nan 8.150 nan 0.000 0.443 111 R N -0.849 119.648 120.500 -0.005 0.000 2.080 111 R HA -0.068 4.272 4.340 0.000 0.000 0.236 111 R C 2.194 178.496 176.300 0.003 0.000 1.137 111 R CA 1.462 57.556 56.100 -0.009 0.000 0.943 111 R CB -0.620 29.661 30.300 -0.032 0.000 0.846 111 R HN 0.525 nan 8.270 nan 0.000 0.431 112 L N 0.802 122.009 121.223 -0.027 0.000 2.021 112 L HA -0.299 4.041 4.340 0.000 0.000 0.215 112 L C 2.260 179.227 176.870 0.163 0.000 1.074 112 L CA 1.738 56.549 54.840 -0.047 0.000 0.760 112 L CB -0.225 41.669 42.059 -0.275 0.000 0.889 112 L HN 0.310 nan 8.230 nan 0.000 0.433 113 E N -0.574 119.748 120.200 0.204 0.000 2.028 113 E HA -0.095 4.255 4.350 0.000 0.000 0.190 113 E C 1.039 177.704 176.600 0.109 0.000 0.984 113 E CA 0.685 57.215 56.400 0.217 0.000 0.800 113 E CB -0.006 29.789 29.700 0.159 0.000 0.758 113 E HN 0.513 nan 8.360 nan 0.000 0.448 114 S N 1.212 116.953 115.700 0.068 0.000 2.553 114 S HA -0.165 4.305 4.470 0.000 0.000 0.293 114 S C 0.795 175.421 174.600 0.043 0.000 1.296 114 S CA 0.583 58.808 58.200 0.042 0.000 1.046 114 S CB 0.644 63.860 63.200 0.027 0.000 0.810 114 S HN 0.415 nan 8.310 nan 0.000 0.505 115 E N -0.051 120.167 120.200 0.030 0.000 2.481 115 E HA 0.110 4.460 4.350 0.000 0.000 0.198 115 E C 0.067 176.679 176.600 0.021 0.000 1.027 115 E CA -0.058 56.359 56.400 0.028 0.000 0.900 115 E CB 0.069 29.782 29.700 0.020 0.000 0.993 115 E HN 0.673 nan 8.360 nan 0.000 0.482 116 D N 0.528 120.939 120.400 0.018 0.000 2.369 116 D HA 0.098 4.738 4.640 0.000 0.000 0.211 116 D C -0.380 175.928 176.300 0.012 0.000 1.077 116 D CA 0.314 54.322 54.000 0.013 0.000 0.842 116 D CB 0.543 41.350 40.800 0.010 0.000 0.947 116 D HN 0.161 nan 8.370 nan 0.000 0.509 117 D N 0.051 120.459 120.400 0.014 0.000 2.661 117 D HA 0.177 4.817 4.640 0.000 0.000 0.228 117 D C -1.062 175.243 176.300 0.009 0.000 1.210 117 D CA -0.338 53.667 54.000 0.009 0.000 0.826 117 D CB 2.355 43.157 40.800 0.003 0.000 1.542 117 D HN -0.102 nan 8.370 nan 0.000 0.447 118 S N 0.370 116.071 115.700 0.002 0.000 2.568 118 S HA 0.931 5.401 4.470 0.000 0.000 0.302 118 S C -0.330 174.256 174.600 -0.024 0.000 1.082 118 S CA -0.730 57.467 58.200 -0.004 0.000 1.009 118 S CB 2.020 65.221 63.200 0.001 0.000 1.069 118 S HN 0.605 nan 8.310 nan 0.000 0.500 119 A N 0.000 122.794 122.820 -0.043 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 119 A CB 0.000 18.946 19.000 -0.089 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486