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 1k73_1_U 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 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 K N 1.434 121.834 120.400 -0.001 0.000 2.361 2 K HA 0.177 4.497 4.320 0.000 0.000 0.194 2 K C 0.043 176.643 176.600 -0.001 0.000 1.032 2 K CA -0.217 56.070 56.287 -0.001 0.000 1.048 2 K CB 0.121 32.621 32.500 -0.000 0.000 0.842 2 K HN 0.639 nan 8.250 nan 0.000 0.526 3 Q N 2.016 121.816 119.800 -0.001 0.000 2.296 3 Q HA 0.093 4.433 4.340 0.000 0.000 0.263 3 Q C -2.059 173.940 176.000 -0.002 0.000 1.026 3 Q CA -1.843 53.959 55.803 -0.001 0.000 0.912 3 Q CB 1.017 29.755 28.738 -0.001 0.000 1.198 3 Q HN -0.027 nan 8.270 nan 0.000 0.407 4 P HA -0.246 nan 4.420 nan 0.000 0.217 4 P C 0.371 177.670 177.300 -0.003 0.000 1.158 4 P CA 1.355 64.454 63.100 -0.002 0.000 0.887 4 P CB 0.312 32.011 31.700 -0.001 0.000 0.792 5 D N -0.841 119.557 120.400 -0.002 0.000 2.104 5 D HA -0.158 4.483 4.640 0.000 0.000 0.194 5 D C 1.849 178.146 176.300 -0.004 0.000 0.994 5 D CA 1.220 55.218 54.000 -0.003 0.000 0.830 5 D CB -0.443 40.356 40.800 -0.002 0.000 0.959 5 D HN 0.195 nan 8.370 nan 0.000 0.452 6 K N 0.057 120.455 120.400 -0.003 0.000 2.148 6 K HA -0.094 4.226 4.320 0.000 0.000 0.204 6 K C 2.142 178.739 176.600 -0.005 0.000 1.050 6 K CA 0.676 56.960 56.287 -0.004 0.000 0.942 6 K CB 0.044 32.542 32.500 -0.003 0.000 0.724 6 K HN 0.168 nan 8.250 nan 0.000 0.446 7 Q N 0.663 120.459 119.800 -0.005 0.000 2.046 7 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 7 Q C 2.102 178.097 176.000 -0.008 0.000 0.975 7 Q CA 1.457 57.256 55.803 -0.006 0.000 0.836 7 Q CB -0.118 28.617 28.738 -0.005 0.000 0.896 7 Q HN 0.319 nan 8.270 nan 0.000 0.428 8 R N 0.620 121.116 120.500 -0.007 0.000 2.096 8 R HA -0.114 4.226 4.340 0.000 0.000 0.235 8 R C 2.359 178.653 176.300 -0.010 0.000 1.127 8 R CA 1.290 57.385 56.100 -0.008 0.000 0.968 8 R CB -0.223 30.073 30.300 -0.006 0.000 0.861 8 R HN 0.167 nan 8.270 nan 0.000 0.440 9 K N 1.240 121.635 120.400 -0.009 0.000 2.002 9 K HA -0.154 4.166 4.320 0.000 0.000 0.209 9 K C 2.204 178.797 176.600 -0.013 0.000 1.048 9 K CA 2.078 58.360 56.287 -0.009 0.000 0.930 9 K CB -0.133 32.363 32.500 -0.007 0.000 0.714 9 K HN 0.167 nan 8.250 nan 0.000 0.438 10 S N 0.198 115.890 115.700 -0.013 0.000 2.440 10 S HA -0.202 4.268 4.470 0.000 0.000 0.238 10 S C 1.922 176.507 174.600 -0.025 0.000 1.010 10 S CA 1.225 59.414 58.200 -0.017 0.000 0.972 10 S CB -0.281 62.910 63.200 -0.016 0.000 0.774 10 S HN 0.452 nan 8.310 nan 0.000 0.501 11 Q N 0.339 120.126 119.800 -0.022 0.000 2.137 11 Q HA 0.176 4.516 4.340 0.000 0.000 0.198 11 Q C 2.467 178.450 176.000 -0.028 0.000 0.960 11 Q CA 0.674 56.462 55.803 -0.026 0.000 0.847 11 Q CB -0.062 28.664 28.738 -0.020 0.000 0.915 11 Q HN 0.524 nan 8.270 nan 0.000 0.448 12 R N 0.179 120.665 120.500 -0.022 0.000 2.200 12 R HA 0.059 4.399 4.340 0.000 0.000 0.208 12 R C 1.229 177.516 176.300 -0.023 0.000 1.033 12 R CA 0.624 56.712 56.100 -0.021 0.000 1.000 12 R CB 0.353 30.644 30.300 -0.015 0.000 0.906 12 R HN 0.056 nan 8.270 nan 0.000 0.462 13 R N -0.462 120.025 120.500 -0.023 0.000 2.472 13 R HA 0.278 4.618 4.340 0.000 0.000 0.279 13 R C -0.110 176.173 176.300 -0.028 0.000 0.953 13 R CA -0.195 55.892 56.100 -0.021 0.000 1.088 13 R CB 1.161 31.453 30.300 -0.014 0.000 1.197 13 R HN -0.026 nan 8.270 nan 0.000 0.536 14 A N 3.114 125.909 122.820 -0.042 0.000 2.546 14 A HA 0.210 4.530 4.320 0.000 0.000 0.243 14 A C -2.101 175.441 177.584 -0.070 0.000 1.063 14 A CA -0.906 51.092 52.037 -0.065 0.000 0.757 14 A CB -0.092 18.855 19.000 -0.087 0.000 0.991 14 A HN -0.047 nan 8.150 nan 0.000 0.503 15 P HA 0.047 nan 4.420 nan 0.000 0.269 15 P C 1.230 178.498 177.300 -0.053 0.000 1.217 15 P CA -0.389 62.703 63.100 -0.013 0.000 0.783 15 P CB 0.418 32.169 31.700 0.084 0.000 0.898 16 L N 1.420 122.644 121.223 0.002 0.000 2.034 16 L HA -0.292 4.048 4.340 0.000 0.000 0.217 16 L C 2.442 179.241 176.870 -0.117 0.000 1.077 16 L CA 1.940 56.748 54.840 -0.053 0.000 0.769 16 L CB -0.905 41.147 42.059 -0.012 0.000 0.890 16 L HN 0.681 nan 8.230 nan 0.000 0.435 17 H N -0.840 118.187 119.070 -0.072 0.000 2.546 17 H HA -0.074 4.482 4.556 0.000 0.000 0.277 17 H C 1.361 176.716 175.328 0.046 0.000 1.004 17 H CA 0.969 57.031 56.048 0.023 0.000 1.231 17 H CB -0.212 29.608 29.762 0.096 0.000 1.382 17 H HN 0.506 nan 8.280 nan 0.000 0.580 18 E N 0.617 120.481 120.200 -0.560 0.000 2.479 18 E HA 0.097 4.447 4.350 0.000 0.000 0.193 18 E C 1.605 178.088 176.600 -0.194 0.000 1.049 18 E CA -0.251 55.908 56.400 -0.402 0.000 0.870 18 E CB 0.366 29.817 29.700 -0.415 0.000 0.944 18 E HN 0.444 nan 8.360 nan 0.000 0.492 19 R N -0.330 120.040 120.500 -0.217 0.000 2.280 19 R HA 0.063 4.403 4.340 0.000 0.000 0.195 19 R C 1.500 177.720 176.300 -0.135 0.000 0.935 19 R CA 0.138 56.135 56.100 -0.172 0.000 1.033 19 R CB 0.158 30.344 30.300 -0.190 0.000 0.964 19 R HN 0.253 nan 8.270 nan 0.000 0.489 20 H N 1.991 121.037 119.070 -0.041 0.000 2.387 20 H HA -0.121 4.435 4.556 0.000 0.000 0.299 20 H C 1.731 177.042 175.328 -0.027 0.000 1.099 20 H CA 1.482 57.515 56.048 -0.025 0.000 1.315 20 H CB 0.146 29.901 29.762 -0.012 0.000 1.380 20 H HN 0.267 nan 8.280 nan 0.000 0.513 21 K N 1.047 121.496 120.400 0.082 0.000 2.442 21 K HA -0.101 4.219 4.320 0.000 0.000 0.198 21 K C 1.422 178.030 176.600 0.012 0.000 1.042 21 K CA 1.037 57.345 56.287 0.035 0.000 0.958 21 K CB -0.014 32.493 32.500 0.012 0.000 0.766 21 K HN 0.336 nan 8.250 nan 0.000 0.474 22 Q N 1.046 120.846 119.800 -0.001 0.000 2.392 22 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 22 Q C 0.782 176.781 176.000 -0.001 0.000 0.917 22 Q CA 0.486 56.283 55.803 -0.010 0.000 0.939 22 Q CB 0.856 29.577 28.738 -0.027 0.000 1.063 22 Q HN 0.336 nan 8.270 nan 0.000 0.516 23 V N -1.934 117.988 119.914 0.012 0.000 2.887 23 V HA 0.380 4.500 4.120 0.000 0.000 0.370 23 V C -0.115 175.992 176.094 0.021 0.000 1.322 23 V CA -0.615 61.694 62.300 0.017 0.000 1.267 23 V CB -0.246 31.590 31.823 0.022 0.000 1.344 23 V HN 0.057 nan 8.190 nan 0.000 0.573 24 R N 1.290 121.800 120.500 0.016 0.000 2.536 24 R HA 0.893 5.233 4.340 0.000 0.000 0.279 24 R C -0.157 176.148 176.300 0.008 0.000 1.001 24 R CA 0.251 56.358 56.100 0.011 0.000 1.027 24 R CB 1.965 32.271 30.300 0.010 0.000 1.096 24 R HN 0.577 nan 8.270 nan 0.000 0.502 25 A N 0.996 123.819 122.820 0.005 0.000 2.498 25 A HA 0.423 4.743 4.320 0.000 0.000 0.298 25 A C -0.494 177.094 177.584 0.007 0.000 1.075 25 A CA -0.621 51.420 52.037 0.006 0.000 0.714 25 A CB 1.921 20.925 19.000 0.006 0.000 1.299 25 A HN 0.558 nan 8.150 nan 0.000 0.407 26 T N 1.072 115.632 114.554 0.010 0.000 2.900 26 T HA 0.459 4.809 4.350 0.000 0.000 0.307 26 T C -0.011 174.699 174.700 0.016 0.000 1.065 26 T CA 0.228 62.336 62.100 0.013 0.000 1.105 26 T CB -0.379 68.498 68.868 0.015 0.000 0.979 26 T HN 0.400 nan 8.240 nan 0.000 0.544 27 L N 3.302 124.537 121.223 0.022 0.000 2.360 27 L HA 0.432 4.772 4.340 0.000 0.000 0.271 27 L C 1.041 177.931 176.870 0.033 0.000 1.057 27 L CA -0.976 53.882 54.840 0.030 0.000 0.803 27 L CB 1.621 43.706 42.059 0.044 0.000 1.207 27 L HN 0.769 nan 8.230 nan 0.000 0.445 28 S N 0.926 116.647 115.700 0.036 0.000 2.576 28 S HA 0.141 4.611 4.470 0.000 0.000 0.272 28 S C 1.164 175.784 174.600 0.034 0.000 1.352 28 S CA -0.093 58.126 58.200 0.032 0.000 1.021 28 S CB 1.199 64.419 63.200 0.033 0.000 0.887 28 S HN 0.728 nan 8.310 nan 0.000 0.542 29 A N 1.461 124.296 122.820 0.026 0.000 1.892 29 A HA -0.170 4.150 4.320 0.000 0.000 0.218 29 A C 1.886 179.484 177.584 0.023 0.000 1.188 29 A CA 1.913 53.963 52.037 0.022 0.000 0.631 29 A CB -1.157 17.852 19.000 0.015 0.000 0.822 29 A HN 0.915 nan 8.150 nan 0.000 0.447 30 D N 0.080 120.493 120.400 0.022 0.000 2.092 30 D HA -0.150 4.490 4.640 0.000 0.000 0.193 30 D C 2.001 178.319 176.300 0.030 0.000 0.994 30 D CA 1.433 55.444 54.000 0.018 0.000 0.828 30 D CB -0.453 40.358 40.800 0.018 0.000 0.963 30 D HN 0.473 nan 8.370 nan 0.000 0.450 31 L N 0.539 121.802 121.223 0.067 0.000 2.083 31 L HA -0.138 4.202 4.340 0.000 0.000 0.209 31 L C 2.686 179.647 176.870 0.151 0.000 1.083 31 L CA 1.027 55.951 54.840 0.141 0.000 0.752 31 L CB -0.280 41.869 42.059 0.151 0.000 0.899 31 L HN -0.039 nan 8.230 nan 0.000 0.433 32 R N -0.127 120.427 120.500 0.090 0.000 2.081 32 R HA -0.219 4.121 4.340 0.000 0.000 0.235 32 R C 2.245 178.578 176.300 0.055 0.000 1.131 32 R CA 1.608 57.754 56.100 0.077 0.000 0.960 32 R CB -0.307 30.021 30.300 0.046 0.000 0.856 32 R HN 0.237 nan 8.270 nan 0.000 0.436 33 E N 1.264 121.478 120.200 0.023 0.000 2.051 33 E HA -0.222 4.128 4.350 0.000 0.000 0.192 33 E C 1.786 178.356 176.600 -0.050 0.000 0.991 33 E CA 1.612 58.007 56.400 -0.009 0.000 0.799 33 E CB -0.075 29.615 29.700 -0.017 0.000 0.748 33 E HN 0.293 nan 8.360 nan 0.000 0.449 34 E N -1.540 118.603 120.200 -0.096 0.000 2.085 34 E HA -0.196 4.154 4.350 0.000 0.000 0.194 34 E C 1.088 177.423 176.600 -0.442 0.000 0.994 34 E CA 1.312 57.530 56.400 -0.303 0.000 0.801 34 E CB -0.058 29.386 29.700 -0.427 0.000 0.743 34 E HN 0.459 nan 8.360 nan 0.000 0.453 35 Y N -1.584 118.715 120.300 -0.000 0.000 2.481 35 Y HA 0.309 4.859 4.550 0.000 0.000 0.247 35 Y C 1.046 176.945 175.900 -0.001 0.000 1.151 35 Y CA 0.152 58.251 58.100 -0.001 0.000 1.238 35 Y CB 1.511 39.970 38.460 -0.002 0.000 1.179 35 Y HN 0.118 nan 8.280 nan 0.000 0.524 36 G N 1.391 110.258 108.800 0.110 0.000 2.272 36 G HA2 -0.243 3.717 3.960 0.000 0.000 0.280 36 G HA3 -0.243 3.717 3.960 0.000 0.000 0.280 36 G C -0.357 174.585 174.900 0.070 0.000 1.067 36 G CA 0.012 45.154 45.100 0.069 0.000 0.902 36 G HN 0.397 nan 8.290 nan 0.000 0.500 37 Q N -1.976 117.872 119.800 0.080 0.000 2.379 37 Q HA 0.518 4.858 4.340 0.000 0.000 0.278 37 Q C 0.892 176.920 176.000 0.047 0.000 1.068 37 Q CA -0.985 54.850 55.803 0.055 0.000 0.816 37 Q CB 1.650 30.417 28.738 0.048 0.000 1.387 37 Q HN 0.209 nan 8.270 nan 0.000 0.413 38 R N 1.069 121.587 120.500 0.030 0.000 2.173 38 R HA 0.062 4.402 4.340 0.000 0.000 0.208 38 R C 0.131 176.444 176.300 0.022 0.000 1.035 38 R CA 1.092 57.207 56.100 0.026 0.000 1.004 38 R CB 0.464 30.775 30.300 0.019 0.000 0.917 38 R HN 0.709 nan 8.270 nan 0.000 0.462 39 N N -1.401 117.308 118.700 0.015 0.000 2.972 39 N HA 0.319 5.059 4.740 0.000 0.000 0.262 39 N C -1.722 173.786 175.510 -0.005 0.000 1.478 39 N CA -0.817 52.238 53.050 0.008 0.000 0.841 39 N CB 2.100 40.591 38.487 0.007 0.000 1.512 39 N HN -0.103 nan 8.380 nan 0.000 0.548 40 V N -0.527 119.379 119.914 -0.013 0.000 3.216 40 V HA 0.414 4.534 4.120 0.000 0.000 0.302 40 V C -1.027 175.055 176.094 -0.021 0.000 1.286 40 V CA -0.965 61.317 62.300 -0.031 0.000 1.048 40 V CB 2.489 34.278 31.823 -0.057 0.000 1.081 40 V HN 0.784 nan 8.190 nan 0.000 0.442 41 R N 3.005 123.488 120.500 -0.027 0.000 2.291 41 R HA 0.420 4.760 4.340 0.000 0.000 0.333 41 R C -0.874 175.420 176.300 -0.010 0.000 1.082 41 R CA -0.290 55.806 56.100 -0.007 0.000 0.948 41 R CB 0.500 30.795 30.300 -0.008 0.000 1.009 41 R HN 0.633 nan 8.270 nan 0.000 0.460 42 V N 5.540 125.454 119.914 0.000 0.000 2.584 42 V HA -0.112 4.008 4.120 0.000 0.000 0.303 42 V C 0.715 176.809 176.094 -0.000 0.000 1.035 42 V CA 0.720 63.018 62.300 -0.003 0.000 1.172 42 V CB 0.019 31.844 31.823 0.004 0.000 0.896 42 V HN 0.828 nan 8.190 nan 0.000 0.486 43 N N 2.943 121.637 118.700 -0.011 0.000 2.404 43 N HA 0.478 5.218 4.740 0.000 0.000 0.297 43 N C 0.739 176.244 175.510 -0.009 0.000 1.163 43 N CA -0.225 52.819 53.050 -0.010 0.000 0.864 43 N CB 2.004 40.477 38.487 -0.023 0.000 1.247 43 N HN 0.684 nan 8.380 nan 0.000 0.510 44 A N 0.401 123.216 122.820 -0.009 0.000 2.263 44 A HA 0.082 4.402 4.320 0.000 0.000 0.205 44 A C 1.409 178.987 177.584 -0.009 0.000 1.226 44 A CA 1.091 53.122 52.037 -0.011 0.000 0.810 44 A CB -0.685 18.304 19.000 -0.017 0.000 0.784 44 A HN 0.765 nan 8.150 nan 0.000 0.486 45 G N -1.104 107.691 108.800 -0.010 0.000 2.748 45 G HA2 0.145 4.105 3.960 0.000 0.000 0.204 45 G HA3 0.145 4.105 3.960 0.000 0.000 0.204 45 G C 0.029 174.925 174.900 -0.006 0.000 1.095 45 G CA -0.040 45.056 45.100 -0.008 0.000 0.775 45 G HN 0.411 nan 8.290 nan 0.000 0.531 46 D N 1.013 121.408 120.400 -0.008 0.000 2.362 46 D HA 0.309 4.949 4.640 0.000 0.000 0.238 46 D C -0.025 176.275 176.300 0.001 0.000 1.212 46 D CA 0.683 54.680 54.000 -0.005 0.000 0.902 46 D CB 0.861 41.654 40.800 -0.010 0.000 1.180 46 D HN -0.118 nan 8.370 nan 0.000 0.445 47 T N 0.291 114.848 114.554 0.005 0.000 2.895 47 T HA 0.553 4.903 4.350 0.000 0.000 0.283 47 T C -0.368 174.338 174.700 0.010 0.000 1.014 47 T CA -0.539 61.566 62.100 0.009 0.000 1.037 47 T CB 1.586 70.461 68.868 0.012 0.000 1.006 47 T HN 0.045 nan 8.240 nan 0.000 0.468 48 V N 2.341 122.261 119.914 0.010 0.000 3.147 48 V HA 0.538 4.658 4.120 0.000 0.000 0.306 48 V C -1.406 174.697 176.094 0.015 0.000 1.209 48 V CA -1.011 61.296 62.300 0.011 0.000 1.023 48 V CB 2.535 34.362 31.823 0.007 0.000 1.059 48 V HN 1.007 nan 8.190 nan 0.000 0.435 49 E N 2.333 122.544 120.200 0.018 0.000 2.199 49 E HA 0.656 5.006 4.350 0.000 0.000 0.265 49 E C -1.391 175.225 176.600 0.028 0.000 0.882 49 E CA -0.751 55.664 56.400 0.025 0.000 0.759 49 E CB 2.070 31.785 29.700 0.025 0.000 1.148 49 E HN 0.288 nan 8.360 nan 0.000 0.412 50 V N 5.175 125.112 119.914 0.038 0.000 2.446 50 V HA -0.004 4.116 4.120 0.000 0.000 0.276 50 V C 0.880 177.004 176.094 0.050 0.000 1.030 50 V CA 0.109 62.438 62.300 0.049 0.000 1.033 50 V CB 0.223 32.097 31.823 0.085 0.000 0.993 50 V HN 0.795 nan 8.190 nan 0.000 0.477 51 L N 4.282 125.528 121.223 0.040 0.000 2.616 51 L HA 0.284 4.624 4.340 0.000 0.000 0.229 51 L C 1.923 178.814 176.870 0.035 0.000 1.110 51 L CA 0.165 55.026 54.840 0.034 0.000 0.884 51 L CB -0.055 42.020 42.059 0.025 0.000 1.115 51 L HN 0.554 nan 8.230 nan 0.000 0.481 52 R N -0.392 120.134 120.500 0.044 0.000 2.551 52 R HA 0.267 4.607 4.340 0.000 0.000 0.202 52 R C 1.102 177.436 176.300 0.057 0.000 0.861 52 R CA 0.662 56.788 56.100 0.042 0.000 1.018 52 R CB -0.149 30.170 30.300 0.032 0.000 1.435 52 R HN 0.194 nan 8.270 nan 0.000 0.659 53 G N 1.099 109.952 108.800 0.089 0.000 2.418 53 G HA2 -0.101 3.859 3.960 0.000 0.000 0.276 53 G HA3 -0.101 3.859 3.960 0.000 0.000 0.276 53 G C 0.321 175.284 174.900 0.105 0.000 1.442 53 G CA 0.033 45.207 45.100 0.124 0.000 1.066 53 G HN 0.008 nan 8.290 nan 0.000 0.553 54 D N -0.892 119.574 120.400 0.110 0.000 2.312 54 D HA 0.000 4.640 4.640 0.000 0.000 0.211 54 D C 1.787 177.969 176.300 -0.198 0.000 0.964 54 D CA 0.638 54.591 54.000 -0.080 0.000 0.877 54 D CB -0.020 40.667 40.800 -0.188 0.000 0.924 54 D HN 0.239 nan 8.370 nan 0.000 0.515 55 F N 0.810 120.755 119.950 -0.007 0.000 2.732 55 F HA 0.321 4.848 4.527 0.000 0.000 0.303 55 F C 1.213 177.011 175.800 -0.003 0.000 1.110 55 F CA -0.578 57.417 58.000 -0.007 0.000 1.355 55 F CB -0.492 38.503 39.000 -0.009 0.000 1.081 55 F HN -0.236 nan 8.300 nan 0.000 0.565 56 A N 0.410 123.308 122.820 0.129 0.000 2.587 56 A HA 0.366 4.686 4.320 0.000 0.000 0.235 56 A C 1.559 179.178 177.584 0.059 0.000 1.044 56 A CA 1.118 53.203 52.037 0.081 0.000 0.754 56 A CB -0.683 18.345 19.000 0.047 0.000 0.968 56 A HN 0.908 nan 8.150 nan 0.000 0.509 57 G N 1.596 110.430 108.800 0.055 0.000 2.397 57 G HA2 -0.190 3.770 3.960 0.000 0.000 0.211 57 G HA3 -0.190 3.770 3.960 0.000 0.000 0.211 57 G C 0.226 175.156 174.900 0.050 0.000 1.077 57 G CA 0.286 45.411 45.100 0.041 0.000 0.649 57 G HN 0.876 nan 8.290 nan 0.000 0.511 58 E N 1.181 121.427 120.200 0.076 0.000 2.408 58 E HA 0.525 4.875 4.350 0.000 0.000 0.259 58 E C -0.029 176.608 176.600 0.062 0.000 1.110 58 E CA 0.298 56.746 56.400 0.080 0.000 0.929 58 E CB 0.765 30.545 29.700 0.133 0.000 0.971 58 E HN 0.493 nan 8.360 nan 0.000 0.438 59 E N -0.562 119.667 120.200 0.048 0.000 2.343 59 E HA 0.651 5.001 4.350 0.000 0.000 0.270 59 E C -0.740 175.877 176.600 0.028 0.000 0.895 59 E CA -0.742 55.678 56.400 0.033 0.000 0.767 59 E CB 2.151 31.867 29.700 0.027 0.000 1.248 59 E HN 0.562 nan 8.360 nan 0.000 0.440 60 G N 0.977 109.788 108.800 0.018 0.000 2.451 60 G HA2 0.184 4.144 3.960 0.000 0.000 0.292 60 G HA3 0.184 4.144 3.960 0.000 0.000 0.292 60 G C -1.636 173.269 174.900 0.009 0.000 1.427 60 G CA -0.790 44.318 45.100 0.013 0.000 0.792 60 G HN 0.498 nan 8.290 nan 0.000 0.498 61 E N -0.070 120.135 120.200 0.008 0.000 2.283 61 E HA 0.476 4.826 4.350 0.000 0.000 0.278 61 E C -0.228 176.376 176.600 0.007 0.000 1.027 61 E CA -0.645 55.760 56.400 0.007 0.000 0.843 61 E CB 1.515 31.219 29.700 0.008 0.000 1.062 61 E HN 0.242 nan 8.360 nan 0.000 0.401 62 V N 6.760 126.678 119.914 0.006 0.000 2.425 62 V HA -0.051 4.069 4.120 0.000 0.000 0.276 62 V C 1.174 177.274 176.094 0.010 0.000 1.017 62 V CA -0.041 62.264 62.300 0.009 0.000 1.062 62 V CB 0.372 32.197 31.823 0.004 0.000 0.997 62 V HN 0.773 nan 8.190 nan 0.000 0.476 63 I N 3.318 123.902 120.570 0.023 0.000 2.852 63 I HA 0.138 4.308 4.170 0.000 0.000 0.264 63 I C 0.872 176.979 176.117 -0.016 0.000 1.179 63 I CA 0.883 62.194 61.300 0.017 0.000 1.480 63 I CB -0.708 37.319 38.000 0.044 0.000 1.111 63 I HN 0.741 nan 8.210 nan 0.000 0.441 64 N N -0.676 118.003 118.700 -0.034 0.000 2.504 64 N HA 0.427 5.167 4.740 0.000 0.000 0.268 64 N C -1.617 173.826 175.510 -0.112 0.000 1.184 64 N CA -0.272 52.700 53.050 -0.130 0.000 0.875 64 N CB 2.322 40.607 38.487 -0.336 0.000 1.630 64 N HN -0.270 nan 8.380 nan 0.000 0.486 65 V N 1.937 121.792 119.914 -0.100 0.000 2.447 65 V HA 0.360 4.480 4.120 0.000 0.000 0.292 65 V C -1.093 174.960 176.094 -0.069 0.000 1.021 65 V CA -0.818 61.447 62.300 -0.057 0.000 0.850 65 V CB 1.427 33.241 31.823 -0.015 0.000 1.005 65 V HN 0.688 nan 8.190 nan 0.000 0.426 66 D N 4.412 124.771 120.400 -0.069 0.000 2.359 66 D HA 0.335 4.975 4.640 0.000 0.000 0.230 66 D C 0.868 177.140 176.300 -0.047 0.000 1.118 66 D CA -0.281 53.681 54.000 -0.063 0.000 0.844 66 D CB 1.813 42.578 40.800 -0.058 0.000 1.059 66 D HN 0.411 nan 8.370 nan 0.000 0.493 67 L N 2.968 124.154 121.223 -0.062 0.000 2.056 67 L HA -0.110 4.230 4.340 0.000 0.000 0.207 67 L C 2.130 178.954 176.870 -0.076 0.000 1.078 67 L CA 0.743 55.529 54.840 -0.089 0.000 0.749 67 L CB -0.181 41.790 42.059 -0.147 0.000 0.901 67 L HN 0.509 nan 8.230 nan 0.000 0.433 68 D N 0.771 121.135 120.400 -0.060 0.000 2.092 68 D HA -0.208 4.432 4.640 0.000 0.000 0.193 68 D C 1.764 178.044 176.300 -0.033 0.000 0.994 68 D CA 1.438 55.410 54.000 -0.045 0.000 0.828 68 D CB 0.196 40.975 40.800 -0.035 0.000 0.963 68 D HN 0.248 nan 8.370 nan 0.000 0.450 69 K N -0.126 120.260 120.400 -0.024 0.000 2.444 69 K HA 0.272 4.593 4.320 0.000 0.000 0.193 69 K C 0.563 177.157 176.600 -0.010 0.000 1.024 69 K CA 0.444 56.724 56.287 -0.011 0.000 1.077 69 K CB 0.456 32.959 32.500 0.004 0.000 0.833 69 K HN 0.145 nan 8.250 nan 0.000 0.517 70 A N 1.015 123.823 122.820 -0.021 0.000 2.466 70 A HA -0.154 4.166 4.320 0.000 0.000 0.295 70 A C -0.156 177.428 177.584 -0.001 0.000 1.465 70 A CA 0.556 52.583 52.037 -0.017 0.000 0.744 70 A CB -1.793 17.195 19.000 -0.020 0.000 1.098 70 A HN 0.087 nan 8.150 nan 0.000 0.402 71 V N 0.953 120.873 119.914 0.009 0.000 3.114 71 V HA 0.825 4.945 4.120 0.000 0.000 0.308 71 V C 0.107 176.234 176.094 0.054 0.000 1.168 71 V CA -0.139 62.181 62.300 0.033 0.000 1.015 71 V CB 2.399 34.252 31.823 0.051 0.000 1.050 71 V HN 1.126 nan 8.190 nan 0.000 0.433 72 I N -0.660 119.961 120.570 0.084 0.000 2.828 72 I HA 0.726 4.896 4.170 0.000 0.000 0.302 72 I C -1.323 174.928 176.117 0.224 0.000 1.101 72 I CA -0.743 60.621 61.300 0.108 0.000 1.031 72 I CB 2.502 40.527 38.000 0.042 0.000 1.231 72 I HN 0.553 nan 8.210 nan 0.000 0.427 73 H N 3.964 123.003 119.070 -0.052 0.000 2.519 73 H HA 0.625 5.181 4.556 0.000 0.000 0.316 73 H C -0.663 174.625 175.328 -0.067 0.000 1.065 73 H CA -0.717 55.290 56.048 -0.067 0.000 1.264 73 H CB 1.839 31.570 29.762 -0.052 0.000 1.413 73 H HN 0.414 nan 8.280 nan 0.000 0.465 74 V N 3.096 123.004 119.914 -0.010 0.000 2.483 74 V HA 0.106 4.226 4.120 0.000 0.000 0.295 74 V C 0.572 176.641 176.094 -0.040 0.000 1.035 74 V CA -1.034 61.250 62.300 -0.027 0.000 0.896 74 V CB 1.672 33.460 31.823 -0.059 0.000 0.986 74 V HN 0.775 nan 8.190 nan 0.000 0.447 75 E N 3.821 124.015 120.200 -0.010 0.000 2.465 75 E HA -0.047 4.303 4.350 0.000 0.000 0.260 75 E C 0.130 176.724 176.600 -0.010 0.000 0.980 75 E CA 0.550 56.947 56.400 -0.005 0.000 0.927 75 E CB 0.159 29.864 29.700 0.007 0.000 0.934 75 E HN 0.769 nan 8.360 nan 0.000 0.459 76 D N 1.618 122.013 120.400 -0.008 0.000 2.911 76 D HA -0.160 4.480 4.640 0.000 0.000 0.199 76 D C -0.525 175.787 176.300 0.019 0.000 1.041 76 D CA 0.950 54.961 54.000 0.018 0.000 1.013 76 D CB -1.060 39.764 40.800 0.040 0.000 1.093 76 D HN 0.260 nan 8.370 nan 0.000 0.431 77 V N 2.141 121.989 119.914 -0.109 0.000 2.222 77 V HA 0.368 4.488 4.120 0.000 0.000 0.253 77 V C 0.994 176.857 176.094 -0.385 0.000 1.210 77 V CA 0.687 62.748 62.300 -0.399 0.000 1.079 77 V CB 0.560 32.036 31.823 -0.578 0.000 1.265 77 V HN 0.321 nan 8.190 nan 0.000 0.494 78 T N 1.743 116.243 114.554 -0.090 0.000 2.831 78 T HA 0.837 5.187 4.350 0.000 0.000 0.287 78 T C -0.759 174.012 174.700 0.119 0.000 1.070 78 T CA -0.882 61.198 62.100 -0.033 0.000 1.010 78 T CB 2.058 70.924 68.868 -0.003 0.000 1.264 78 T HN 0.159 nan 8.240 nan 0.000 0.532 79 L N 0.538 121.795 121.223 0.056 0.000 2.354 79 L HA 0.639 4.979 4.340 0.000 0.000 0.269 79 L C -0.460 176.435 176.870 0.043 0.000 1.005 79 L CA -1.107 53.778 54.840 0.076 0.000 0.819 79 L CB 2.126 44.215 42.059 0.050 0.000 1.311 79 L HN 0.805 nan 8.230 nan 0.000 0.423 80 E N 3.085 123.310 120.200 0.041 0.000 2.044 80 E HA 0.203 4.553 4.350 0.000 0.000 0.282 80 E C -0.744 175.866 176.600 0.018 0.000 1.031 80 E CA -0.293 56.122 56.400 0.026 0.000 0.824 80 E CB 0.620 30.334 29.700 0.022 0.000 1.076 80 E HN 0.258 nan 8.360 nan 0.000 0.395 81 K N 2.383 122.791 120.400 0.014 0.000 2.132 81 K HA 0.133 4.453 4.320 0.000 0.000 0.240 81 K C 0.971 177.577 176.600 0.009 0.000 1.036 81 K CA 0.088 56.381 56.287 0.010 0.000 0.888 81 K CB 0.526 33.031 32.500 0.009 0.000 1.071 81 K HN 0.524 nan 8.250 nan 0.000 0.502 82 T N 1.021 115.579 114.554 0.007 0.000 2.777 82 T HA -0.143 4.207 4.350 0.000 0.000 0.266 82 T C 1.185 175.889 174.700 0.006 0.000 1.040 82 T CA 1.858 63.962 62.100 0.006 0.000 1.141 82 T CB -0.370 68.501 68.868 0.005 0.000 0.868 82 T HN 0.718 nan 8.240 nan 0.000 0.444 83 D N 0.726 121.130 120.400 0.006 0.000 2.392 83 D HA 0.191 4.831 4.640 0.000 0.000 0.228 83 D C 1.521 177.825 176.300 0.006 0.000 1.003 83 D CA 0.854 54.858 54.000 0.006 0.000 0.917 83 D CB -0.654 40.150 40.800 0.006 0.000 0.890 83 D HN 0.503 nan 8.370 nan 0.000 0.532 84 G N -0.172 108.632 108.800 0.007 0.000 2.213 84 G HA2 -0.319 3.641 3.960 0.000 0.000 0.226 84 G HA3 -0.319 3.641 3.960 0.000 0.000 0.226 84 G C 0.117 175.023 174.900 0.010 0.000 0.992 84 G CA 0.070 45.175 45.100 0.008 0.000 0.632 84 G HN 0.615 nan 8.290 nan 0.000 0.511 85 E N 0.815 121.020 120.200 0.009 0.000 2.422 85 E HA 0.421 4.771 4.350 0.000 0.000 0.260 85 E C -0.104 176.503 176.600 0.011 0.000 1.108 85 E CA 0.023 56.429 56.400 0.010 0.000 0.943 85 E CB 0.324 30.029 29.700 0.009 0.000 0.961 85 E HN 0.364 nan 8.360 nan 0.000 0.443 86 E N 2.436 122.643 120.200 0.012 0.000 2.155 86 E HA 0.311 4.661 4.350 0.000 0.000 0.264 86 E C -1.272 175.331 176.600 0.005 0.000 0.886 86 E CA -0.826 55.582 56.400 0.013 0.000 0.752 86 E CB 1.359 31.069 29.700 0.017 0.000 1.133 86 E HN 0.372 nan 8.360 nan 0.000 0.414 87 V N 1.996 121.908 119.914 -0.003 0.000 2.815 87 V HA 0.723 4.843 4.120 0.000 0.000 0.314 87 V C -2.486 173.566 176.094 -0.070 0.000 1.064 87 V CA -2.623 59.664 62.300 -0.022 0.000 0.952 87 V CB 1.407 33.219 31.823 -0.017 0.000 1.020 87 V HN 0.562 nan 8.190 nan 0.000 0.439 88 P HA 0.196 nan 4.420 nan 0.000 0.269 88 P C -0.971 176.123 177.300 -0.343 0.000 1.209 88 P CA -0.182 62.743 63.100 -0.292 0.000 0.776 88 P CB 0.834 32.242 31.700 -0.488 0.000 0.876 89 R N 4.495 124.778 120.500 -0.362 0.000 2.233 89 R HA 0.417 4.757 4.340 0.000 0.000 0.334 89 R C -2.496 173.603 176.300 -0.336 0.000 1.037 89 R CA -2.784 53.136 56.100 -0.301 0.000 0.920 89 R CB -0.923 29.187 30.300 -0.316 0.000 1.137 89 R HN 0.281 nan 8.270 nan 0.000 0.492 90 P HA -0.052 nan 4.420 nan 0.000 0.264 90 P C -0.851 176.383 177.300 -0.110 0.000 1.179 90 P CA 0.446 63.448 63.100 -0.164 0.000 0.763 90 P CB 0.465 32.129 31.700 -0.060 0.000 0.806 91 L N 2.042 123.225 121.223 -0.066 0.000 2.370 91 L HA 0.441 4.781 4.340 0.000 0.000 0.266 91 L C 0.225 177.088 176.870 -0.012 0.000 1.002 91 L CA -0.895 53.915 54.840 -0.050 0.000 0.818 91 L CB 2.034 44.051 42.059 -0.070 0.000 1.325 91 L HN 0.293 nan 8.230 nan 0.000 0.418 92 D N 0.663 121.060 120.400 -0.005 0.000 2.249 92 D HA 0.062 4.702 4.640 0.000 0.000 0.246 92 D C 1.151 177.453 176.300 0.004 0.000 1.114 92 D CA -0.140 53.861 54.000 0.002 0.000 0.854 92 D CB 2.033 42.836 40.800 0.004 0.000 1.132 92 D HN 0.738 nan 8.370 nan 0.000 0.461 93 T N 0.420 114.977 114.554 0.005 0.000 2.869 93 T HA -0.221 4.129 4.350 0.000 0.000 0.270 93 T C 1.789 176.493 174.700 0.007 0.000 1.082 93 T CA 1.526 63.630 62.100 0.006 0.000 1.123 93 T CB -0.113 68.760 68.868 0.008 0.000 0.856 93 T HN 0.266 nan 8.240 nan 0.000 0.499 94 S N 1.762 117.466 115.700 0.007 0.000 2.469 94 S HA -0.063 4.407 4.470 0.000 0.000 0.238 94 S C 1.446 176.053 174.600 0.011 0.000 0.998 94 S CA 0.766 58.971 58.200 0.008 0.000 0.957 94 S CB -0.608 62.597 63.200 0.007 0.000 0.764 94 S HN 0.608 nan 8.310 nan 0.000 0.514 95 N N 0.644 119.351 118.700 0.012 0.000 2.251 95 N HA 0.263 5.003 4.740 0.000 0.000 0.217 95 N C -0.691 174.830 175.510 0.018 0.000 1.124 95 N CA 0.067 53.128 53.050 0.018 0.000 0.843 95 N CB 1.131 39.632 38.487 0.023 0.000 1.024 95 N HN 0.193 nan 8.380 nan 0.000 0.501 96 V N 0.432 120.354 119.914 0.014 0.000 3.001 96 V HA 0.480 4.600 4.120 0.000 0.000 0.314 96 V C -0.327 175.775 176.094 0.014 0.000 1.099 96 V CA -0.936 61.371 62.300 0.013 0.000 0.989 96 V CB 3.367 35.195 31.823 0.007 0.000 1.040 96 V HN 0.036 nan 8.190 nan 0.000 0.434 97 R N 2.068 122.577 120.500 0.015 0.000 2.538 97 R HA 0.642 4.982 4.340 0.000 0.000 0.292 97 R C -1.942 174.367 176.300 0.015 0.000 1.008 97 R CA -0.450 55.660 56.100 0.015 0.000 0.896 97 R CB 2.051 32.362 30.300 0.018 0.000 1.187 97 R HN 0.497 nan 8.270 nan 0.000 0.440 98 V N 4.334 124.256 119.914 0.014 0.000 2.455 98 V HA 0.111 4.231 4.120 0.000 0.000 0.273 98 V C 1.350 177.456 176.094 0.020 0.000 1.045 98 V CA 0.238 62.546 62.300 0.012 0.000 0.976 98 V CB 1.129 32.955 31.823 0.005 0.000 0.993 98 V HN 1.021 nan 8.190 nan 0.000 0.475 99 T N -0.575 113.991 114.554 0.021 0.000 2.990 99 T HA 0.176 4.526 4.350 0.000 0.000 0.250 99 T C 0.283 175.001 174.700 0.031 0.000 1.041 99 T CA 0.029 62.145 62.100 0.027 0.000 1.010 99 T CB 0.412 69.294 68.868 0.023 0.000 1.003 99 T HN 0.595 nan 8.240 nan 0.000 0.499 100 D N 0.212 120.627 120.400 0.025 0.000 2.859 100 D HA 0.441 5.081 4.640 0.000 0.000 0.223 100 D C -1.429 174.880 176.300 0.015 0.000 1.218 100 D CA -0.512 53.504 54.000 0.027 0.000 0.850 100 D CB 2.446 43.259 40.800 0.022 0.000 1.656 100 D HN 0.190 nan 8.370 nan 0.000 0.484 101 L N 2.052 123.284 121.223 0.015 0.000 2.334 101 L HA 0.335 4.675 4.340 0.000 0.000 0.276 101 L C 0.031 176.895 176.870 -0.011 0.000 1.014 101 L CA -0.889 53.943 54.840 -0.013 0.000 0.815 101 L CB 1.953 43.983 42.059 -0.050 0.000 1.268 101 L HN 0.311 nan 8.230 nan 0.000 0.428 102 D N 3.962 124.349 120.400 -0.022 0.000 2.380 102 D HA 0.213 4.853 4.640 0.000 0.000 0.230 102 D C -0.044 176.240 176.300 -0.028 0.000 1.154 102 D CA -0.113 53.877 54.000 -0.017 0.000 0.859 102 D CB 1.046 41.837 40.800 -0.015 0.000 1.045 102 D HN 0.415 nan 8.370 nan 0.000 0.495 103 L N 3.564 124.775 121.223 -0.019 0.000 2.984 103 L HA 0.218 4.558 4.340 0.000 0.000 0.246 103 L C 1.565 178.426 176.870 -0.014 0.000 1.268 103 L CA -0.205 54.620 54.840 -0.025 0.000 1.054 103 L CB 0.172 42.222 42.059 -0.015 0.000 1.393 103 L HN 0.305 nan 8.230 nan 0.000 0.532 104 E N 0.097 120.289 120.200 -0.013 0.000 2.401 104 E HA -0.141 4.209 4.350 0.000 0.000 0.199 104 E C 0.376 176.969 176.600 -0.012 0.000 1.023 104 E CA 0.528 56.922 56.400 -0.009 0.000 0.859 104 E CB 0.199 29.895 29.700 -0.008 0.000 0.780 104 E HN 0.336 nan 8.360 nan 0.000 0.523 105 D N 0.459 120.847 120.400 -0.020 0.000 2.274 105 D HA 0.029 4.669 4.640 0.000 0.000 0.239 105 D C 0.478 176.765 176.300 -0.021 0.000 1.104 105 D CA -0.025 53.961 54.000 -0.023 0.000 0.840 105 D CB 1.074 41.855 40.800 -0.032 0.000 1.100 105 D HN -0.046 nan 8.370 nan 0.000 0.477 106 E N 2.658 122.849 120.200 -0.015 0.000 2.058 106 E HA -0.199 4.151 4.350 0.000 0.000 0.194 106 E C 1.530 178.120 176.600 -0.017 0.000 0.997 106 E CA 1.165 57.559 56.400 -0.010 0.000 0.801 106 E CB 0.267 29.963 29.700 -0.007 0.000 0.746 106 E HN 0.486 nan 8.360 nan 0.000 0.450 107 K N 0.657 121.044 120.400 -0.022 0.000 2.009 107 K HA -0.186 4.134 4.320 0.000 0.000 0.210 107 K C 2.337 178.912 176.600 -0.041 0.000 1.049 107 K CA 1.154 57.424 56.287 -0.029 0.000 0.929 107 K CB -0.206 32.275 32.500 -0.032 0.000 0.714 107 K HN 0.013 nan 8.250 nan 0.000 0.440 108 R N 1.507 121.976 120.500 -0.052 0.000 2.080 108 R HA -0.199 4.141 4.340 0.000 0.000 0.236 108 R C 2.299 178.549 176.300 -0.083 0.000 1.137 108 R CA 1.913 57.968 56.100 -0.074 0.000 0.943 108 R CB -0.162 30.090 30.300 -0.079 0.000 0.846 108 R HN 0.277 nan 8.270 nan 0.000 0.431 109 E N -0.212 119.948 120.200 -0.065 0.000 2.118 109 E HA -0.224 4.126 4.350 0.000 0.000 0.195 109 E C 1.736 178.323 176.600 -0.020 0.000 0.992 109 E CA 1.317 57.684 56.400 -0.055 0.000 0.804 109 E CB -0.111 29.584 29.700 -0.010 0.000 0.741 109 E HN 0.472 nan 8.360 nan 0.000 0.458 110 A N 1.351 124.164 122.820 -0.013 0.000 1.865 110 A HA -0.207 4.113 4.320 0.000 0.000 0.217 110 A C 2.221 179.803 177.584 -0.002 0.000 1.191 110 A CA 1.692 53.730 52.037 0.002 0.000 0.623 110 A CB -0.599 18.398 19.000 -0.004 0.000 0.826 110 A HN 0.207 nan 8.150 nan 0.000 0.444 111 R N -0.880 119.604 120.500 -0.025 0.000 2.103 111 R HA -0.112 4.228 4.340 0.000 0.000 0.242 111 R C 2.177 178.458 176.300 -0.031 0.000 1.142 111 R CA 1.580 57.662 56.100 -0.030 0.000 0.960 111 R CB -0.540 29.730 30.300 -0.050 0.000 0.858 111 R HN 0.550 nan 8.270 nan 0.000 0.439 112 L N 0.368 121.546 121.223 -0.074 0.000 2.012 112 L HA -0.236 4.104 4.340 0.000 0.000 0.210 112 L C 2.230 179.145 176.870 0.075 0.000 1.073 112 L CA 1.608 56.375 54.840 -0.122 0.000 0.748 112 L CB -0.228 41.573 42.059 -0.430 0.000 0.891 112 L HN 0.276 nan 8.230 nan 0.000 0.431 113 E N -0.460 119.822 120.200 0.136 0.000 2.046 113 E HA -0.098 4.252 4.350 0.000 0.000 0.190 113 E C 1.110 177.773 176.600 0.106 0.000 0.982 113 E CA 0.698 57.219 56.400 0.202 0.000 0.800 113 E CB 0.039 29.837 29.700 0.164 0.000 0.756 113 E HN 0.475 nan 8.360 nan 0.000 0.449 114 S N 1.016 116.752 115.700 0.060 0.000 2.549 114 S HA -0.146 4.324 4.470 0.000 0.000 0.278 114 S C 0.805 175.429 174.600 0.041 0.000 1.344 114 S CA 0.493 58.717 58.200 0.039 0.000 1.025 114 S CB 0.661 63.874 63.200 0.022 0.000 0.851 114 S HN 0.396 nan 8.310 nan 0.000 0.530 115 E N -0.536 119.682 120.200 0.030 0.000 2.498 115 E HA 0.169 4.519 4.350 0.000 0.000 0.203 115 E C -0.120 176.492 176.600 0.020 0.000 1.013 115 E CA -0.211 56.206 56.400 0.028 0.000 0.927 115 E CB 0.112 29.826 29.700 0.023 0.000 1.012 115 E HN 0.644 nan 8.360 nan 0.000 0.482 116 D N 0.503 120.913 120.400 0.016 0.000 2.398 116 D HA 0.116 4.756 4.640 0.000 0.000 0.210 116 D C -0.426 175.880 176.300 0.009 0.000 1.094 116 D CA 0.246 54.253 54.000 0.012 0.000 0.839 116 D CB 0.626 41.431 40.800 0.009 0.000 0.963 116 D HN 0.132 nan 8.370 nan 0.000 0.506 117 D N 0.202 120.607 120.400 0.009 0.000 2.661 117 D HA 0.191 4.831 4.640 0.000 0.000 0.228 117 D C -1.025 175.276 176.300 0.000 0.000 1.210 117 D CA -0.326 53.676 54.000 0.003 0.000 0.826 117 D CB 2.439 43.238 40.800 -0.002 0.000 1.542 117 D HN -0.103 nan 8.370 nan 0.000 0.447 118 S N 0.486 116.182 115.700 -0.007 0.000 2.536 118 S HA 0.916 5.386 4.470 0.000 0.000 0.298 118 S C -0.349 174.231 174.600 -0.034 0.000 1.083 118 S CA -0.715 57.477 58.200 -0.015 0.000 0.995 118 S CB 2.032 65.229 63.200 -0.006 0.000 1.058 118 S HN 0.567 nan 8.310 nan 0.000 0.488 119 A N 0.000 122.787 122.820 -0.055 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 119 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486