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 1vq7_1_T 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 63.200 63.200 -0.000 0.000 0.593 2 K N -0.240 120.160 120.400 0.000 0.000 2.379 2 K HA 0.217 4.537 4.320 0.000 0.000 0.194 2 K C 0.069 176.668 176.600 -0.000 0.000 1.031 2 K CA -0.097 56.190 56.287 0.000 0.000 1.037 2 K CB -0.211 32.290 32.500 0.000 0.000 0.824 2 K HN 0.608 nan 8.250 nan 0.000 0.516 3 Q N 1.932 121.731 119.800 -0.000 0.000 2.286 3 Q HA 0.086 4.426 4.340 0.000 0.000 0.267 3 Q C -2.047 173.953 176.000 -0.001 0.000 1.028 3 Q CA -1.833 53.970 55.803 -0.000 0.000 0.901 3 Q CB 1.028 29.765 28.738 -0.000 0.000 1.183 3 Q HN -0.025 nan 8.270 nan 0.000 0.392 4 P HA -0.224 nan 4.420 nan 0.000 0.216 4 P C 0.333 177.632 177.300 -0.002 0.000 1.154 4 P CA 1.301 64.400 63.100 -0.001 0.000 0.865 4 P CB 0.318 32.018 31.700 -0.001 0.000 0.789 5 D N -0.881 119.518 120.400 -0.001 0.000 2.117 5 D HA -0.127 4.513 4.640 0.000 0.000 0.197 5 D C 1.835 178.133 176.300 -0.002 0.000 0.987 5 D CA 1.131 55.130 54.000 -0.002 0.000 0.829 5 D CB -0.409 40.390 40.800 -0.001 0.000 0.961 5 D HN 0.186 nan 8.370 nan 0.000 0.460 6 K N 0.146 120.545 120.400 -0.002 0.000 2.148 6 K HA -0.071 4.250 4.320 0.000 0.000 0.204 6 K C 2.091 178.689 176.600 -0.004 0.000 1.050 6 K CA 0.607 56.892 56.287 -0.002 0.000 0.942 6 K CB 0.088 32.587 32.500 -0.002 0.000 0.724 6 K HN 0.155 nan 8.250 nan 0.000 0.446 7 Q N 0.716 120.514 119.800 -0.004 0.000 2.016 7 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 7 Q C 2.094 178.090 176.000 -0.006 0.000 0.978 7 Q CA 1.443 57.243 55.803 -0.005 0.000 0.833 7 Q CB -0.113 28.622 28.738 -0.004 0.000 0.895 7 Q HN 0.317 nan 8.270 nan 0.000 0.427 8 R N 0.612 121.109 120.500 -0.005 0.000 2.120 8 R HA -0.104 4.236 4.340 0.000 0.000 0.234 8 R C 2.330 178.625 176.300 -0.007 0.000 1.123 8 R CA 1.170 57.267 56.100 -0.006 0.000 0.975 8 R CB -0.202 30.095 30.300 -0.004 0.000 0.866 8 R HN 0.152 nan 8.270 nan 0.000 0.446 9 K N 1.282 121.678 120.400 -0.006 0.000 1.985 9 K HA -0.164 4.156 4.320 0.000 0.000 0.210 9 K C 2.262 178.857 176.600 -0.010 0.000 1.047 9 K CA 2.116 58.398 56.287 -0.007 0.000 0.932 9 K CB -0.128 32.369 32.500 -0.005 0.000 0.716 9 K HN 0.172 nan 8.250 nan 0.000 0.439 10 S N 0.367 116.062 115.700 -0.010 0.000 2.402 10 S HA -0.247 4.223 4.470 0.000 0.000 0.233 10 S C 1.970 176.558 174.600 -0.020 0.000 1.030 10 S CA 1.445 59.637 58.200 -0.014 0.000 1.003 10 S CB -0.422 62.771 63.200 -0.012 0.000 0.813 10 S HN 0.444 nan 8.310 nan 0.000 0.477 11 Q N 0.513 120.301 119.800 -0.019 0.000 2.083 11 Q HA 0.124 4.464 4.340 0.000 0.000 0.198 11 Q C 2.552 178.537 176.000 -0.025 0.000 0.969 11 Q CA 0.902 56.692 55.803 -0.023 0.000 0.838 11 Q CB -0.132 28.595 28.738 -0.017 0.000 0.900 11 Q HN 0.528 nan 8.270 nan 0.000 0.436 12 R N 0.358 120.846 120.500 -0.019 0.000 2.148 12 R HA 0.011 4.351 4.340 0.000 0.000 0.223 12 R C 1.320 177.609 176.300 -0.019 0.000 1.088 12 R CA 0.817 56.907 56.100 -0.017 0.000 0.985 12 R CB 0.278 30.571 30.300 -0.012 0.000 0.880 12 R HN 0.083 nan 8.270 nan 0.000 0.451 13 R N -0.473 120.015 120.500 -0.019 0.000 2.432 13 R HA 0.270 4.610 4.340 0.000 0.000 0.260 13 R C -0.072 176.215 176.300 -0.022 0.000 0.935 13 R CA -0.186 55.904 56.100 -0.017 0.000 1.080 13 R CB 1.082 31.375 30.300 -0.010 0.000 1.155 13 R HN -0.006 nan 8.270 nan 0.000 0.531 14 A N 3.028 125.827 122.820 -0.035 0.000 2.540 14 A HA 0.212 4.532 4.320 0.000 0.000 0.239 14 A C -2.101 175.450 177.584 -0.054 0.000 1.061 14 A CA -0.888 51.117 52.037 -0.053 0.000 0.758 14 A CB -0.066 18.887 19.000 -0.078 0.000 0.991 14 A HN -0.045 nan 8.150 nan 0.000 0.502 15 P HA 0.110 nan 4.420 nan 0.000 0.270 15 P C 1.106 178.386 177.300 -0.032 0.000 1.223 15 P CA -0.425 62.682 63.100 0.012 0.000 0.785 15 P CB 0.433 32.207 31.700 0.123 0.000 0.923 16 L N 1.402 122.628 121.223 0.005 0.000 2.010 16 L HA -0.297 4.043 4.340 0.000 0.000 0.219 16 L C 2.566 179.363 176.870 -0.121 0.000 1.077 16 L CA 1.959 56.763 54.840 -0.060 0.000 0.773 16 L CB -1.076 40.968 42.059 -0.025 0.000 0.892 16 L HN 0.680 nan 8.230 nan 0.000 0.436 17 H N -0.253 118.777 119.070 -0.067 0.000 2.489 17 H HA -0.144 4.412 4.556 0.000 0.000 0.293 17 H C 1.408 176.773 175.328 0.061 0.000 1.066 17 H CA 1.455 57.523 56.048 0.034 0.000 1.305 17 H CB -0.329 29.491 29.762 0.097 0.000 1.386 17 H HN 0.525 nan 8.280 nan 0.000 0.551 18 E N 0.492 120.319 120.200 -0.621 0.000 2.479 18 E HA 0.079 4.429 4.350 0.000 0.000 0.193 18 E C 1.648 178.120 176.600 -0.214 0.000 1.049 18 E CA -0.253 55.875 56.400 -0.453 0.000 0.870 18 E CB 0.345 29.773 29.700 -0.452 0.000 0.944 18 E HN 0.491 nan 8.360 nan 0.000 0.492 19 R N -0.309 120.057 120.500 -0.224 0.000 2.280 19 R HA 0.072 4.412 4.340 0.000 0.000 0.195 19 R C 1.473 177.687 176.300 -0.144 0.000 0.935 19 R CA 0.104 56.100 56.100 -0.174 0.000 1.033 19 R CB 0.131 30.322 30.300 -0.183 0.000 0.964 19 R HN 0.259 nan 8.270 nan 0.000 0.489 20 H N 2.207 121.248 119.070 -0.050 0.000 2.387 20 H HA -0.126 4.430 4.556 0.000 0.000 0.299 20 H C 1.733 177.042 175.328 -0.032 0.000 1.099 20 H CA 1.528 57.557 56.048 -0.031 0.000 1.315 20 H CB 0.136 29.885 29.762 -0.021 0.000 1.380 20 H HN 0.269 nan 8.280 nan 0.000 0.513 21 K N 1.112 121.558 120.400 0.076 0.000 2.555 21 K HA -0.071 4.249 4.320 0.000 0.000 0.193 21 K C 1.286 177.891 176.600 0.009 0.000 1.032 21 K CA 0.849 57.155 56.287 0.032 0.000 1.004 21 K CB 0.058 32.565 32.500 0.011 0.000 0.804 21 K HN 0.326 nan 8.250 nan 0.000 0.496 22 Q N 1.041 120.839 119.800 -0.003 0.000 2.360 22 Q HA 0.039 4.379 4.340 0.000 0.000 0.202 22 Q C 0.621 176.620 176.000 -0.002 0.000 0.915 22 Q CA 0.346 56.142 55.803 -0.010 0.000 0.943 22 Q CB 0.929 29.651 28.738 -0.027 0.000 1.064 22 Q HN 0.332 nan 8.270 nan 0.000 0.511 23 V N -2.223 117.698 119.914 0.011 0.000 2.854 23 V HA 0.383 4.503 4.120 0.000 0.000 0.366 23 V C -0.161 175.945 176.094 0.020 0.000 1.322 23 V CA -0.653 61.657 62.300 0.016 0.000 1.243 23 V CB -0.130 31.705 31.823 0.020 0.000 1.337 23 V HN 0.058 nan 8.190 nan 0.000 0.585 24 R N 1.383 121.892 120.500 0.015 0.000 2.404 24 R HA 0.882 5.222 4.340 0.000 0.000 0.291 24 R C -0.103 176.201 176.300 0.007 0.000 1.025 24 R CA 0.302 56.408 56.100 0.010 0.000 0.991 24 R CB 1.980 32.285 30.300 0.009 0.000 1.053 24 R HN 0.573 nan 8.270 nan 0.000 0.479 25 A N 1.241 124.063 122.820 0.004 0.000 2.469 25 A HA 0.457 4.777 4.320 0.000 0.000 0.299 25 A C -0.413 177.174 177.584 0.005 0.000 1.098 25 A CA -0.627 51.413 52.037 0.005 0.000 0.737 25 A CB 1.897 20.900 19.000 0.005 0.000 1.312 25 A HN 0.565 nan 8.150 nan 0.000 0.414 26 T N 0.747 115.306 114.554 0.009 0.000 2.898 26 T HA 0.477 4.827 4.350 0.000 0.000 0.301 26 T C 0.066 174.774 174.700 0.014 0.000 1.049 26 T CA 0.125 62.232 62.100 0.012 0.000 1.095 26 T CB -0.362 68.514 68.868 0.014 0.000 0.976 26 T HN 0.397 nan 8.240 nan 0.000 0.539 27 L N 2.814 124.049 121.223 0.019 0.000 2.387 27 L HA 0.466 4.806 4.340 0.000 0.000 0.266 27 L C 0.999 177.887 176.870 0.031 0.000 1.059 27 L CA -0.970 53.886 54.840 0.027 0.000 0.801 27 L CB 1.492 43.575 42.059 0.041 0.000 1.223 27 L HN 0.751 nan 8.230 nan 0.000 0.456 28 S N 0.230 115.951 115.700 0.035 0.000 2.614 28 S HA 0.280 4.750 4.470 0.000 0.000 0.265 28 S C 1.059 175.680 174.600 0.035 0.000 1.303 28 S CA -0.170 58.049 58.200 0.032 0.000 1.000 28 S CB 1.384 64.603 63.200 0.033 0.000 0.935 28 S HN 0.708 nan 8.310 nan 0.000 0.551 29 A N 1.271 124.107 122.820 0.027 0.000 1.917 29 A HA -0.173 4.147 4.320 0.000 0.000 0.219 29 A C 1.841 179.441 177.584 0.026 0.000 1.182 29 A CA 1.981 54.032 52.037 0.023 0.000 0.633 29 A CB -1.156 17.854 19.000 0.016 0.000 0.819 29 A HN 0.905 nan 8.150 nan 0.000 0.448 30 D N 0.065 120.481 120.400 0.027 0.000 2.095 30 D HA -0.146 4.494 4.640 0.000 0.000 0.192 30 D C 2.010 178.335 176.300 0.043 0.000 0.990 30 D CA 1.471 55.485 54.000 0.024 0.000 0.836 30 D CB -0.627 40.188 40.800 0.025 0.000 0.979 30 D HN 0.426 nan 8.370 nan 0.000 0.447 31 L N 0.614 121.887 121.223 0.083 0.000 2.089 31 L HA -0.222 4.118 4.340 0.000 0.000 0.213 31 L C 2.687 179.668 176.870 0.185 0.000 1.079 31 L CA 1.266 56.209 54.840 0.172 0.000 0.758 31 L CB -0.312 41.842 42.059 0.159 0.000 0.891 31 L HN 0.018 nan 8.230 nan 0.000 0.433 32 R N -0.304 120.257 120.500 0.103 0.000 2.073 32 R HA -0.204 4.136 4.340 0.000 0.000 0.234 32 R C 2.272 178.610 176.300 0.064 0.000 1.134 32 R CA 1.548 57.699 56.100 0.085 0.000 0.952 32 R CB -0.294 30.036 30.300 0.050 0.000 0.850 32 R HN 0.216 nan 8.270 nan 0.000 0.433 33 E N 1.127 121.345 120.200 0.030 0.000 2.110 33 E HA -0.214 4.136 4.350 0.000 0.000 0.193 33 E C 1.750 178.324 176.600 -0.044 0.000 0.988 33 E CA 1.491 57.890 56.400 -0.003 0.000 0.804 33 E CB 0.023 29.717 29.700 -0.011 0.000 0.745 33 E HN 0.320 nan 8.360 nan 0.000 0.458 34 E N -1.480 118.671 120.200 -0.081 0.000 2.072 34 E HA -0.163 4.187 4.350 0.000 0.000 0.190 34 E C 1.025 177.384 176.600 -0.401 0.000 0.982 34 E CA 1.070 57.298 56.400 -0.287 0.000 0.803 34 E CB -0.049 29.387 29.700 -0.441 0.000 0.755 34 E HN 0.448 nan 8.360 nan 0.000 0.453 35 Y N -1.297 119.002 120.300 -0.001 0.000 2.444 35 Y HA 0.323 4.873 4.550 0.000 0.000 0.249 35 Y C 1.111 177.010 175.900 -0.001 0.000 1.134 35 Y CA 0.199 58.298 58.100 -0.001 0.000 1.261 35 Y CB 1.449 39.907 38.460 -0.002 0.000 1.143 35 Y HN 0.163 nan 8.280 nan 0.000 0.523 36 G N 1.182 110.051 108.800 0.114 0.000 2.225 36 G HA2 -0.242 3.718 3.960 0.000 0.000 0.264 36 G HA3 -0.242 3.718 3.960 0.000 0.000 0.264 36 G C -0.317 174.626 174.900 0.071 0.000 1.060 36 G CA -0.051 45.092 45.100 0.071 0.000 0.833 36 G HN 0.397 nan 8.290 nan 0.000 0.498 37 Q N -1.997 117.853 119.800 0.083 0.000 2.389 37 Q HA 0.568 4.908 4.340 0.000 0.000 0.277 37 Q C 0.935 176.963 176.000 0.046 0.000 1.082 37 Q CA -0.984 54.852 55.803 0.055 0.000 0.810 37 Q CB 1.687 30.453 28.738 0.046 0.000 1.374 37 Q HN 0.200 nan 8.270 nan 0.000 0.422 38 R N 0.900 121.418 120.500 0.029 0.000 2.112 38 R HA 0.060 4.400 4.340 0.000 0.000 0.216 38 R C 0.223 176.535 176.300 0.020 0.000 1.080 38 R CA 1.112 57.226 56.100 0.025 0.000 0.996 38 R CB 0.469 30.780 30.300 0.018 0.000 0.902 38 R HN 0.674 nan 8.270 nan 0.000 0.449 39 N N -1.051 117.656 118.700 0.013 0.000 3.102 39 N HA 0.374 5.114 4.740 0.000 0.000 0.299 39 N C -1.635 173.869 175.510 -0.009 0.000 1.482 39 N CA -0.730 52.322 53.050 0.004 0.000 0.785 39 N CB 2.106 40.595 38.487 0.004 0.000 1.680 39 N HN -0.072 nan 8.380 nan 0.000 0.594 40 V N -0.501 119.403 119.914 -0.017 0.000 3.167 40 V HA 0.312 4.432 4.120 0.000 0.000 0.293 40 V C -1.095 174.984 176.094 -0.025 0.000 1.379 40 V CA -0.913 61.366 62.300 -0.035 0.000 1.019 40 V CB 2.386 34.171 31.823 -0.063 0.000 1.115 40 V HN 0.791 nan 8.190 nan 0.000 0.442 41 R N 4.022 124.505 120.500 -0.028 0.000 2.402 41 R HA 0.361 4.701 4.340 0.000 0.000 0.331 41 R C -0.700 175.593 176.300 -0.012 0.000 1.040 41 R CA -0.203 55.893 56.100 -0.007 0.000 0.980 41 R CB 0.389 30.686 30.300 -0.005 0.000 0.967 41 R HN 0.665 nan 8.270 nan 0.000 0.440 42 V N 5.821 125.734 119.914 -0.002 0.000 2.584 42 V HA -0.104 4.016 4.120 0.000 0.000 0.303 42 V C 0.775 176.868 176.094 -0.001 0.000 1.035 42 V CA 0.693 62.990 62.300 -0.005 0.000 1.172 42 V CB 0.014 31.839 31.823 0.002 0.000 0.896 42 V HN 0.827 nan 8.190 nan 0.000 0.486 43 N N 3.104 121.797 118.700 -0.012 0.000 2.443 43 N HA 0.456 5.196 4.740 0.000 0.000 0.293 43 N C 0.858 176.362 175.510 -0.009 0.000 1.159 43 N CA -0.186 52.858 53.050 -0.011 0.000 0.904 43 N CB 1.926 40.399 38.487 -0.023 0.000 1.214 43 N HN 0.687 nan 8.380 nan 0.000 0.513 44 A N 0.610 123.425 122.820 -0.009 0.000 2.248 44 A HA 0.045 4.365 4.320 0.000 0.000 0.210 44 A C 1.482 179.060 177.584 -0.009 0.000 1.174 44 A CA 1.177 53.208 52.037 -0.010 0.000 0.750 44 A CB -0.582 18.409 19.000 -0.016 0.000 0.780 44 A HN 0.769 nan 8.150 nan 0.000 0.478 45 G N -0.995 107.799 108.800 -0.011 0.000 2.784 45 G HA2 0.154 4.114 3.960 0.000 0.000 0.208 45 G HA3 0.154 4.114 3.960 0.000 0.000 0.208 45 G C 0.037 174.931 174.900 -0.008 0.000 1.120 45 G CA -0.007 45.088 45.100 -0.010 0.000 0.774 45 G HN 0.411 nan 8.290 nan 0.000 0.528 46 D N 0.815 121.208 120.400 -0.011 0.000 2.354 46 D HA 0.318 4.958 4.640 0.000 0.000 0.238 46 D C -0.009 176.289 176.300 -0.003 0.000 1.250 46 D CA 0.680 54.674 54.000 -0.010 0.000 0.911 46 D CB 0.642 41.433 40.800 -0.014 0.000 1.163 46 D HN -0.119 nan 8.370 nan 0.000 0.456 47 T N 0.061 114.615 114.554 0.000 0.000 2.856 47 T HA 0.564 4.914 4.350 0.000 0.000 0.283 47 T C -0.503 174.200 174.700 0.005 0.000 1.008 47 T CA -0.553 61.549 62.100 0.004 0.000 0.997 47 T CB 1.744 70.616 68.868 0.008 0.000 0.992 47 T HN 0.070 nan 8.240 nan 0.000 0.454 48 V N 2.287 122.204 119.914 0.005 0.000 3.188 48 V HA 0.613 4.733 4.120 0.000 0.000 0.305 48 V C -1.588 174.512 176.094 0.010 0.000 1.232 48 V CA -1.020 61.284 62.300 0.007 0.000 1.043 48 V CB 2.557 34.382 31.823 0.003 0.000 1.068 48 V HN 1.017 nan 8.190 nan 0.000 0.439 49 E N 1.919 122.127 120.200 0.014 0.000 2.224 49 E HA 0.656 5.006 4.350 0.000 0.000 0.265 49 E C -1.427 175.188 176.600 0.025 0.000 0.878 49 E CA -0.764 55.649 56.400 0.021 0.000 0.759 49 E CB 2.074 31.788 29.700 0.022 0.000 1.164 49 E HN 0.290 nan 8.360 nan 0.000 0.414 50 V N 4.861 124.797 119.914 0.035 0.000 2.521 50 V HA -0.010 4.110 4.120 0.000 0.000 0.286 50 V C 0.853 176.976 176.094 0.050 0.000 1.034 50 V CA 0.183 62.513 62.300 0.049 0.000 1.045 50 V CB 0.331 32.207 31.823 0.088 0.000 0.974 50 V HN 0.798 nan 8.190 nan 0.000 0.480 51 L N 4.172 125.420 121.223 0.042 0.000 2.638 51 L HA 0.288 4.628 4.340 0.000 0.000 0.232 51 L C 1.902 178.793 176.870 0.035 0.000 1.099 51 L CA 0.117 54.977 54.840 0.034 0.000 0.883 51 L CB 0.009 42.083 42.059 0.026 0.000 1.136 51 L HN 0.562 nan 8.230 nan 0.000 0.492 52 R N -0.339 120.187 120.500 0.045 0.000 2.562 52 R HA 0.273 4.613 4.340 0.000 0.000 0.191 52 R C 1.157 177.486 176.300 0.049 0.000 0.835 52 R CA 0.713 56.837 56.100 0.040 0.000 1.036 52 R CB -0.342 29.977 30.300 0.032 0.000 1.437 52 R HN 0.184 nan 8.270 nan 0.000 0.654 53 G N 1.223 110.072 108.800 0.082 0.000 2.393 53 G HA2 -0.127 3.833 3.960 0.000 0.000 0.268 53 G HA3 -0.127 3.833 3.960 0.000 0.000 0.268 53 G C 0.331 175.261 174.900 0.050 0.000 1.472 53 G CA 0.145 45.304 45.100 0.099 0.000 1.059 53 G HN 0.054 nan 8.290 nan 0.000 0.555 54 D N -0.829 119.568 120.400 -0.004 0.000 2.347 54 D HA 0.027 4.667 4.640 0.000 0.000 0.215 54 D C 1.580 177.691 176.300 -0.315 0.000 0.976 54 D CA 0.549 54.424 54.000 -0.208 0.000 0.884 54 D CB 0.015 40.595 40.800 -0.367 0.000 0.915 54 D HN 0.241 nan 8.370 nan 0.000 0.526 55 F N 0.709 120.654 119.950 -0.008 0.000 2.645 55 F HA 0.342 4.869 4.527 0.000 0.000 0.300 55 F C 1.105 176.902 175.800 -0.005 0.000 1.115 55 F CA -0.622 57.373 58.000 -0.008 0.000 1.355 55 F CB -0.269 38.724 39.000 -0.011 0.000 1.026 55 F HN -0.239 nan 8.300 nan 0.000 0.536 56 A N 0.433 123.322 122.820 0.114 0.000 2.567 56 A HA 0.401 4.721 4.320 0.000 0.000 0.240 56 A C 1.502 179.122 177.584 0.060 0.000 1.053 56 A CA 1.057 53.139 52.037 0.076 0.000 0.755 56 A CB -0.611 18.413 19.000 0.040 0.000 0.978 56 A HN 0.911 nan 8.150 nan 0.000 0.507 57 G N 1.598 110.432 108.800 0.057 0.000 2.349 57 G HA2 -0.182 3.778 3.960 0.000 0.000 0.213 57 G HA3 -0.182 3.778 3.960 0.000 0.000 0.213 57 G C 0.206 175.137 174.900 0.052 0.000 1.044 57 G CA 0.230 45.357 45.100 0.044 0.000 0.633 57 G HN 0.841 nan 8.290 nan 0.000 0.506 58 E N 1.261 121.508 120.200 0.078 0.000 2.404 58 E HA 0.451 4.801 4.350 0.000 0.000 0.261 58 E C -0.122 176.508 176.600 0.050 0.000 1.074 58 E CA 0.299 56.744 56.400 0.075 0.000 0.917 58 E CB 0.691 30.465 29.700 0.123 0.000 0.965 58 E HN 0.476 nan 8.360 nan 0.000 0.433 59 E N -0.113 120.109 120.200 0.035 0.000 2.277 59 E HA 0.631 4.981 4.350 0.000 0.000 0.266 59 E C -0.530 176.078 176.600 0.013 0.000 0.901 59 E CA -0.701 55.712 56.400 0.022 0.000 0.782 59 E CB 2.194 31.906 29.700 0.020 0.000 1.228 59 E HN 0.608 nan 8.360 nan 0.000 0.424 60 G N 1.054 109.857 108.800 0.004 0.000 2.451 60 G HA2 0.154 4.114 3.960 0.000 0.000 0.292 60 G HA3 0.154 4.114 3.960 0.000 0.000 0.292 60 G C -1.592 173.306 174.900 -0.003 0.000 1.427 60 G CA -0.763 44.335 45.100 -0.002 0.000 0.792 60 G HN 0.454 nan 8.290 nan 0.000 0.498 61 E N 0.125 120.324 120.200 -0.003 0.000 2.259 61 E HA 0.459 4.809 4.350 0.000 0.000 0.281 61 E C -0.007 176.593 176.600 -0.001 0.000 1.027 61 E CA -0.602 55.798 56.400 -0.001 0.000 0.838 61 E CB 1.365 31.065 29.700 0.001 0.000 1.066 61 E HN 0.261 nan 8.360 nan 0.000 0.401 62 V N 6.823 126.737 119.914 0.001 0.000 2.493 62 V HA -0.067 4.053 4.120 0.000 0.000 0.292 62 V C 1.126 177.225 176.094 0.009 0.000 1.016 62 V CA 0.108 62.412 62.300 0.007 0.000 1.097 62 V CB 0.414 32.239 31.823 0.003 0.000 0.947 62 V HN 0.749 nan 8.190 nan 0.000 0.479 63 I N 3.017 123.603 120.570 0.026 0.000 3.462 63 I HA 0.224 4.394 4.170 0.000 0.000 0.290 63 I C 0.743 176.854 176.117 -0.010 0.000 1.236 63 I CA 0.655 61.967 61.300 0.020 0.000 1.418 63 I CB -0.702 37.325 38.000 0.045 0.000 1.102 63 I HN 0.767 nan 8.210 nan 0.000 0.441 64 N N -0.372 118.314 118.700 -0.024 0.000 2.636 64 N HA 0.433 5.173 4.740 0.000 0.000 0.261 64 N C -1.690 173.757 175.510 -0.106 0.000 1.195 64 N CA -0.252 52.721 53.050 -0.128 0.000 0.902 64 N CB 2.311 40.581 38.487 -0.361 0.000 1.627 64 N HN -0.262 nan 8.380 nan 0.000 0.491 65 V N 2.077 121.933 119.914 -0.098 0.000 2.419 65 V HA 0.353 4.473 4.120 0.000 0.000 0.287 65 V C -1.104 174.949 176.094 -0.067 0.000 1.017 65 V CA -0.810 61.457 62.300 -0.055 0.000 0.844 65 V CB 1.390 33.204 31.823 -0.015 0.000 1.011 65 V HN 0.695 nan 8.190 nan 0.000 0.429 66 D N 4.316 124.676 120.400 -0.068 0.000 2.317 66 D HA 0.332 4.972 4.640 0.000 0.000 0.234 66 D C 0.836 177.107 176.300 -0.048 0.000 1.112 66 D CA -0.294 53.669 54.000 -0.063 0.000 0.840 66 D CB 1.904 42.669 40.800 -0.059 0.000 1.078 66 D HN 0.417 nan 8.370 nan 0.000 0.486 67 L N 3.005 124.190 121.223 -0.063 0.000 2.156 67 L HA -0.074 4.266 4.340 0.000 0.000 0.208 67 L C 2.101 178.926 176.870 -0.075 0.000 1.095 67 L CA 0.540 55.327 54.840 -0.088 0.000 0.770 67 L CB -0.121 41.848 42.059 -0.149 0.000 0.914 67 L HN 0.514 nan 8.230 nan 0.000 0.439 68 D N 0.865 121.230 120.400 -0.058 0.000 2.084 68 D HA -0.192 4.448 4.640 0.000 0.000 0.194 68 D C 1.698 177.980 176.300 -0.032 0.000 0.990 68 D CA 1.314 55.288 54.000 -0.044 0.000 0.826 68 D CB 0.250 41.030 40.800 -0.034 0.000 0.971 68 D HN 0.234 nan 8.370 nan 0.000 0.453 69 K N -0.025 120.361 120.400 -0.023 0.000 2.444 69 K HA 0.250 4.570 4.320 0.000 0.000 0.193 69 K C 0.535 177.130 176.600 -0.009 0.000 1.024 69 K CA 0.411 56.692 56.287 -0.010 0.000 1.077 69 K CB 0.453 32.956 32.500 0.004 0.000 0.833 69 K HN 0.156 nan 8.250 nan 0.000 0.517 70 A N 0.964 123.772 122.820 -0.020 0.000 2.466 70 A HA -0.156 4.164 4.320 0.000 0.000 0.295 70 A C -0.118 177.466 177.584 -0.000 0.000 1.465 70 A CA 0.566 52.593 52.037 -0.018 0.000 0.744 70 A CB -1.825 17.163 19.000 -0.020 0.000 1.098 70 A HN 0.085 nan 8.150 nan 0.000 0.402 71 V N 0.890 120.810 119.914 0.009 0.000 3.130 71 V HA 0.848 4.968 4.120 0.000 0.000 0.310 71 V C 0.200 176.324 176.094 0.051 0.000 1.158 71 V CA -0.168 62.152 62.300 0.033 0.000 1.029 71 V CB 2.379 34.233 31.823 0.052 0.000 1.057 71 V HN 1.098 nan 8.190 nan 0.000 0.436 72 I N -0.821 119.797 120.570 0.080 0.000 2.828 72 I HA 0.731 4.901 4.170 0.000 0.000 0.302 72 I C -1.341 174.906 176.117 0.216 0.000 1.101 72 I CA -0.741 60.620 61.300 0.103 0.000 1.031 72 I CB 2.526 40.552 38.000 0.043 0.000 1.231 72 I HN 0.545 nan 8.210 nan 0.000 0.427 73 H N 3.419 122.461 119.070 -0.048 0.000 2.476 73 H HA 0.691 5.247 4.556 0.000 0.000 0.328 73 H C -0.734 174.553 175.328 -0.068 0.000 1.073 73 H CA -0.703 55.306 56.048 -0.065 0.000 1.229 73 H CB 2.046 31.777 29.762 -0.052 0.000 1.432 73 H HN 0.427 nan 8.280 nan 0.000 0.477 74 V N 2.807 122.709 119.914 -0.020 0.000 2.555 74 V HA 0.133 4.253 4.120 0.000 0.000 0.302 74 V C 0.439 176.493 176.094 -0.067 0.000 1.038 74 V CA -1.066 61.208 62.300 -0.044 0.000 0.887 74 V CB 1.929 33.705 31.823 -0.079 0.000 0.991 74 V HN 0.765 nan 8.190 nan 0.000 0.434 75 E N 3.250 123.430 120.200 -0.034 0.000 2.465 75 E HA -0.019 4.331 4.350 0.000 0.000 0.260 75 E C 0.202 176.771 176.600 -0.050 0.000 0.980 75 E CA 0.657 57.038 56.400 -0.031 0.000 0.927 75 E CB 0.157 29.851 29.700 -0.011 0.000 0.934 75 E HN 0.768 nan 8.360 nan 0.000 0.459 76 D N 1.470 121.839 120.400 -0.051 0.000 2.792 76 D HA -0.176 4.464 4.640 0.000 0.000 0.192 76 D C -0.424 175.823 176.300 -0.089 0.000 1.007 76 D CA 0.906 54.882 54.000 -0.040 0.000 1.020 76 D CB -0.891 39.907 40.800 -0.003 0.000 1.089 76 D HN 0.258 nan 8.370 nan 0.000 0.438 77 V N 2.404 122.180 119.914 -0.230 0.000 2.276 77 V HA 0.326 4.446 4.120 0.000 0.000 0.249 77 V C 1.016 176.803 176.094 -0.511 0.000 1.160 77 V CA 0.870 62.812 62.300 -0.596 0.000 1.042 77 V CB 0.512 31.904 31.823 -0.719 0.000 1.224 77 V HN 0.328 nan 8.190 nan 0.000 0.496 78 T N 2.279 116.688 114.554 -0.241 0.000 2.864 78 T HA 0.831 5.181 4.350 0.000 0.000 0.289 78 T C -0.812 173.936 174.700 0.079 0.000 1.082 78 T CA -0.891 61.150 62.100 -0.099 0.000 1.009 78 T CB 2.017 70.856 68.868 -0.048 0.000 1.234 78 T HN 0.168 nan 8.240 nan 0.000 0.526 79 L N 0.446 121.695 121.223 0.044 0.000 2.354 79 L HA 0.607 4.947 4.340 0.000 0.000 0.269 79 L C -0.288 176.606 176.870 0.040 0.000 1.005 79 L CA -0.989 53.896 54.840 0.075 0.000 0.819 79 L CB 2.212 44.304 42.059 0.055 0.000 1.311 79 L HN 0.839 nan 8.230 nan 0.000 0.423 80 E N 3.077 123.301 120.200 0.040 0.000 2.115 80 E HA 0.239 4.589 4.350 0.000 0.000 0.282 80 E C -0.721 175.889 176.600 0.018 0.000 0.987 80 E CA -0.533 55.882 56.400 0.025 0.000 0.797 80 E CB 0.875 30.590 29.700 0.024 0.000 1.086 80 E HN 0.333 nan 8.360 nan 0.000 0.397 81 K N 2.125 122.533 120.400 0.013 0.000 2.136 81 K HA 0.093 4.413 4.320 0.000 0.000 0.237 81 K C 1.089 177.695 176.600 0.009 0.000 1.048 81 K CA 0.011 56.304 56.287 0.011 0.000 0.880 81 K CB 0.460 32.965 32.500 0.009 0.000 1.105 81 K HN 0.522 nan 8.250 nan 0.000 0.507 82 T N 1.087 115.646 114.554 0.008 0.000 2.777 82 T HA -0.146 4.204 4.350 0.000 0.000 0.266 82 T C 1.006 175.710 174.700 0.006 0.000 1.040 82 T CA 1.856 63.959 62.100 0.006 0.000 1.141 82 T CB -0.372 68.499 68.868 0.005 0.000 0.868 82 T HN 0.711 nan 8.240 nan 0.000 0.444 83 D N 0.629 121.033 120.400 0.006 0.000 2.332 83 D HA 0.270 4.910 4.640 0.000 0.000 0.244 83 D C 1.455 177.758 176.300 0.006 0.000 1.136 83 D CA 0.582 54.586 54.000 0.006 0.000 0.884 83 D CB -0.859 39.944 40.800 0.006 0.000 0.906 83 D HN 0.422 nan 8.370 nan 0.000 0.520 84 G N -0.087 108.717 108.800 0.007 0.000 2.267 84 G HA2 -0.395 3.565 3.960 0.000 0.000 0.257 84 G HA3 -0.395 3.565 3.960 0.000 0.000 0.257 84 G C 0.211 175.116 174.900 0.009 0.000 0.998 84 G CA 0.264 45.369 45.100 0.008 0.000 0.620 84 G HN 0.637 nan 8.290 nan 0.000 0.529 85 E N 0.970 121.174 120.200 0.008 0.000 2.436 85 E HA 0.365 4.715 4.350 0.000 0.000 0.262 85 E C -0.078 176.527 176.600 0.009 0.000 1.063 85 E CA 0.092 56.497 56.400 0.008 0.000 0.944 85 E CB 0.240 29.945 29.700 0.008 0.000 0.950 85 E HN 0.409 nan 8.360 nan 0.000 0.444 86 E N 2.601 122.806 120.200 0.008 0.000 2.129 86 E HA 0.292 4.642 4.350 0.000 0.000 0.268 86 E C -1.144 175.454 176.600 -0.003 0.000 0.900 86 E CA -0.772 55.632 56.400 0.006 0.000 0.755 86 E CB 1.356 31.061 29.700 0.009 0.000 1.117 86 E HN 0.375 nan 8.360 nan 0.000 0.410 87 V N 1.820 121.727 119.914 -0.011 0.000 2.919 87 V HA 0.730 4.851 4.120 0.000 0.000 0.316 87 V C -2.514 173.532 176.094 -0.081 0.000 1.077 87 V CA -2.617 59.666 62.300 -0.030 0.000 0.977 87 V CB 1.477 33.289 31.823 -0.018 0.000 1.039 87 V HN 0.538 nan 8.190 nan 0.000 0.441 88 P HA 0.237 nan 4.420 nan 0.000 0.272 88 P C -1.078 176.027 177.300 -0.325 0.000 1.223 88 P CA -0.219 62.687 63.100 -0.322 0.000 0.784 88 P CB 0.856 32.185 31.700 -0.618 0.000 0.923 89 R N 3.616 123.908 120.500 -0.346 0.000 2.287 89 R HA 0.436 4.776 4.340 0.000 0.000 0.316 89 R C -2.553 173.584 176.300 -0.271 0.000 1.050 89 R CA -2.856 53.100 56.100 -0.240 0.000 0.983 89 R CB -0.828 29.363 30.300 -0.181 0.000 1.140 89 R HN 0.264 nan 8.270 nan 0.000 0.528 90 P HA -0.049 nan 4.420 nan 0.000 0.263 90 P C -0.866 176.397 177.300 -0.061 0.000 1.175 90 P CA 0.487 63.522 63.100 -0.108 0.000 0.761 90 P CB 0.446 32.137 31.700 -0.016 0.000 0.794 91 L N 2.345 123.547 121.223 -0.035 0.000 2.354 91 L HA 0.439 4.779 4.340 0.000 0.000 0.269 91 L C 0.384 177.258 176.870 0.007 0.000 1.005 91 L CA -0.906 53.923 54.840 -0.019 0.000 0.819 91 L CB 1.864 43.898 42.059 -0.041 0.000 1.311 91 L HN 0.297 nan 8.230 nan 0.000 0.423 92 D N 0.703 121.110 120.400 0.012 0.000 2.264 92 D HA 0.042 4.682 4.640 0.000 0.000 0.250 92 D C 1.146 177.453 176.300 0.012 0.000 1.113 92 D CA -0.104 53.904 54.000 0.013 0.000 0.871 92 D CB 2.017 42.825 40.800 0.014 0.000 1.167 92 D HN 0.745 nan 8.370 nan 0.000 0.447 93 T N 0.251 114.812 114.554 0.011 0.000 2.897 93 T HA -0.218 4.132 4.350 0.000 0.000 0.271 93 T C 1.789 176.495 174.700 0.011 0.000 1.084 93 T CA 1.515 63.621 62.100 0.010 0.000 1.123 93 T CB -0.145 68.729 68.868 0.010 0.000 0.865 93 T HN 0.283 nan 8.240 nan 0.000 0.496 94 S N 1.745 117.451 115.700 0.011 0.000 2.507 94 S HA -0.042 4.428 4.470 0.000 0.000 0.235 94 S C 1.301 175.910 174.600 0.015 0.000 0.988 94 S CA 0.588 58.795 58.200 0.012 0.000 0.944 94 S CB -0.609 62.597 63.200 0.010 0.000 0.762 94 S HN 0.576 nan 8.310 nan 0.000 0.526 95 N N 0.683 119.394 118.700 0.017 0.000 2.273 95 N HA 0.320 5.060 4.740 0.000 0.000 0.231 95 N C -0.922 174.602 175.510 0.023 0.000 1.134 95 N CA 0.048 53.111 53.050 0.023 0.000 0.856 95 N CB 1.259 39.764 38.487 0.030 0.000 1.068 95 N HN 0.192 nan 8.380 nan 0.000 0.510 96 V N 0.295 120.220 119.914 0.018 0.000 3.040 96 V HA 0.485 4.605 4.120 0.000 0.000 0.312 96 V C -0.596 175.506 176.094 0.014 0.000 1.115 96 V CA -0.934 61.376 62.300 0.016 0.000 0.998 96 V CB 3.553 35.382 31.823 0.011 0.000 1.042 96 V HN 0.028 nan 8.190 nan 0.000 0.433 97 R N 2.340 122.849 120.500 0.015 0.000 2.538 97 R HA 0.626 4.966 4.340 0.000 0.000 0.292 97 R C -1.789 174.519 176.300 0.013 0.000 1.008 97 R CA -0.431 55.678 56.100 0.014 0.000 0.896 97 R CB 2.014 32.324 30.300 0.017 0.000 1.187 97 R HN 0.515 nan 8.270 nan 0.000 0.440 98 V N 4.132 124.052 119.914 0.011 0.000 2.479 98 V HA 0.075 4.195 4.120 0.000 0.000 0.281 98 V C 1.375 177.479 176.094 0.016 0.000 1.031 98 V CA 0.395 62.700 62.300 0.009 0.000 1.038 98 V CB 1.141 32.964 31.823 -0.000 0.000 0.981 98 V HN 0.971 nan 8.190 nan 0.000 0.478 99 T N -0.693 113.871 114.554 0.017 0.000 3.085 99 T HA 0.239 4.589 4.350 0.000 0.000 0.264 99 T C 0.082 174.797 174.700 0.026 0.000 1.019 99 T CA -0.130 61.984 62.100 0.023 0.000 0.910 99 T CB 0.006 68.886 68.868 0.020 0.000 1.059 99 T HN 0.711 nan 8.240 nan 0.000 0.542 100 D N 0.456 120.869 120.400 0.022 0.000 2.625 100 D HA 0.171 4.811 4.640 0.000 0.000 0.203 100 D C -1.286 175.019 176.300 0.008 0.000 1.230 100 D CA -0.398 53.616 54.000 0.023 0.000 0.784 100 D CB 1.383 42.195 40.800 0.020 0.000 1.936 100 D HN 0.202 nan 8.370 nan 0.000 0.522 101 L N 2.222 123.448 121.223 0.005 0.000 2.343 101 L HA 0.382 4.722 4.340 0.000 0.000 0.275 101 L C 0.557 177.416 176.870 -0.018 0.000 1.056 101 L CA -0.716 54.107 54.840 -0.028 0.000 0.804 101 L CB 1.275 43.285 42.059 -0.081 0.000 1.203 101 L HN 0.320 nan 8.230 nan 0.000 0.440 102 D N 3.641 124.024 120.400 -0.027 0.000 2.456 102 D HA 0.185 4.825 4.640 0.000 0.000 0.219 102 D C 0.191 176.474 176.300 -0.028 0.000 1.126 102 D CA -0.224 53.765 54.000 -0.019 0.000 0.890 102 D CB 0.907 41.697 40.800 -0.017 0.000 1.025 102 D HN 0.433 nan 8.370 nan 0.000 0.511 103 L N 3.247 124.458 121.223 -0.020 0.000 2.737 103 L HA 0.167 4.507 4.340 0.000 0.000 0.236 103 L C 1.726 178.589 176.870 -0.012 0.000 1.219 103 L CA -0.154 54.672 54.840 -0.023 0.000 1.021 103 L CB -0.038 42.017 42.059 -0.007 0.000 1.291 103 L HN 0.283 nan 8.230 nan 0.000 0.470 104 E N 0.362 120.555 120.200 -0.011 0.000 2.160 104 E HA -0.195 4.155 4.350 0.000 0.000 0.195 104 E C 0.501 177.095 176.600 -0.010 0.000 0.991 104 E CA 0.861 57.256 56.400 -0.008 0.000 0.810 104 E CB 0.048 29.744 29.700 -0.007 0.000 0.742 104 E HN 0.395 nan 8.360 nan 0.000 0.466 105 D N 0.339 120.729 120.400 -0.017 0.000 2.295 105 D HA 0.003 4.643 4.640 0.000 0.000 0.248 105 D C 0.459 176.748 176.300 -0.018 0.000 1.154 105 D CA 0.015 54.004 54.000 -0.019 0.000 0.857 105 D CB 0.984 41.769 40.800 -0.026 0.000 1.117 105 D HN -0.044 nan 8.370 nan 0.000 0.468 106 E N 2.807 123.000 120.200 -0.012 0.000 2.058 106 E HA -0.239 4.111 4.350 0.000 0.000 0.194 106 E C 1.487 178.079 176.600 -0.013 0.000 0.997 106 E CA 1.176 57.571 56.400 -0.008 0.000 0.801 106 E CB 0.062 29.759 29.700 -0.005 0.000 0.746 106 E HN 0.525 nan 8.360 nan 0.000 0.450 107 K N 0.663 121.052 120.400 -0.019 0.000 2.103 107 K HA -0.176 4.144 4.320 0.000 0.000 0.207 107 K C 2.308 178.886 176.600 -0.036 0.000 1.048 107 K CA 1.054 57.326 56.287 -0.025 0.000 0.930 107 K CB -0.171 32.312 32.500 -0.028 0.000 0.716 107 K HN 0.044 nan 8.250 nan 0.000 0.444 108 R N 1.518 121.990 120.500 -0.045 0.000 2.070 108 R HA -0.179 4.161 4.340 0.000 0.000 0.232 108 R C 2.309 178.568 176.300 -0.069 0.000 1.138 108 R CA 1.821 57.882 56.100 -0.066 0.000 0.936 108 R CB -0.163 30.093 30.300 -0.073 0.000 0.839 108 R HN 0.232 nan 8.270 nan 0.000 0.429 109 E N -0.113 120.054 120.200 -0.054 0.000 2.070 109 E HA -0.253 4.097 4.350 0.000 0.000 0.197 109 E C 1.770 178.369 176.600 -0.003 0.000 1.004 109 E CA 1.562 57.940 56.400 -0.036 0.000 0.805 109 E CB -0.173 29.529 29.700 0.003 0.000 0.744 109 E HN 0.478 nan 8.360 nan 0.000 0.451 110 A N 1.178 123.997 122.820 -0.001 0.000 1.908 110 A HA -0.231 4.089 4.320 0.000 0.000 0.218 110 A C 2.238 179.825 177.584 0.005 0.000 1.181 110 A CA 1.757 53.800 52.037 0.009 0.000 0.627 110 A CB -0.605 18.396 19.000 0.001 0.000 0.818 110 A HN 0.230 nan 8.150 nan 0.000 0.445 111 R N -0.975 119.515 120.500 -0.017 0.000 2.075 111 R HA 0.015 4.355 4.340 0.000 0.000 0.232 111 R C 2.167 178.455 176.300 -0.021 0.000 1.126 111 R CA 1.210 57.297 56.100 -0.022 0.000 0.963 111 R CB -0.348 29.926 30.300 -0.043 0.000 0.858 111 R HN 0.577 nan 8.270 nan 0.000 0.435 112 L N 0.561 121.753 121.223 -0.052 0.000 2.046 112 L HA -0.196 4.144 4.340 0.000 0.000 0.208 112 L C 1.853 178.772 176.870 0.081 0.000 1.077 112 L CA 1.642 56.428 54.840 -0.089 0.000 0.747 112 L CB -0.131 41.736 42.059 -0.320 0.000 0.896 112 L HN 0.296 nan 8.230 nan 0.000 0.432 113 E N -0.663 119.621 120.200 0.139 0.000 2.216 113 E HA -0.067 4.283 4.350 0.000 0.000 0.192 113 E C 1.079 177.739 176.600 0.100 0.000 0.988 113 E CA 0.453 56.970 56.400 0.196 0.000 0.834 113 E CB 0.143 29.946 29.700 0.171 0.000 0.772 113 E HN 0.488 nan 8.360 nan 0.000 0.479 114 S N 0.955 116.691 115.700 0.061 0.000 2.587 114 S HA -0.070 4.400 4.470 0.000 0.000 0.260 114 S C 0.889 175.514 174.600 0.041 0.000 1.353 114 S CA 0.086 58.309 58.200 0.038 0.000 0.995 114 S CB 0.907 64.120 63.200 0.022 0.000 0.912 114 S HN 0.339 nan 8.310 nan 0.000 0.568 115 E N -0.932 119.286 120.200 0.029 0.000 2.511 115 E HA 0.188 4.538 4.350 0.000 0.000 0.209 115 E C -0.009 176.602 176.600 0.020 0.000 0.986 115 E CA -0.224 56.192 56.400 0.027 0.000 0.974 115 E CB 0.114 29.827 29.700 0.022 0.000 1.030 115 E HN 0.587 nan 8.360 nan 0.000 0.490 116 D N 0.524 120.933 120.400 0.016 0.000 2.369 116 D HA 0.131 4.771 4.640 0.000 0.000 0.211 116 D C -0.459 175.847 176.300 0.010 0.000 1.077 116 D CA 0.287 54.294 54.000 0.012 0.000 0.842 116 D CB 0.565 41.370 40.800 0.009 0.000 0.947 116 D HN 0.125 nan 8.370 nan 0.000 0.509 117 D N -0.133 120.273 120.400 0.010 0.000 2.661 117 D HA 0.240 4.880 4.640 0.000 0.000 0.228 117 D C -0.851 175.451 176.300 0.003 0.000 1.183 117 D CA -0.331 53.671 54.000 0.004 0.000 0.844 117 D CB 2.464 43.264 40.800 -0.000 0.000 1.555 117 D HN -0.104 nan 8.370 nan 0.000 0.453 118 S N 0.133 115.830 115.700 -0.005 0.000 2.566 118 S HA 0.944 5.414 4.470 0.000 0.000 0.298 118 S C -0.484 174.097 174.600 -0.031 0.000 1.083 118 S CA -0.705 57.488 58.200 -0.011 0.000 0.978 118 S CB 2.128 65.325 63.200 -0.005 0.000 1.073 118 S HN 0.569 nan 8.310 nan 0.000 0.491 119 A N 0.000 122.791 122.820 -0.048 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 119 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486