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 1m1k_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 58.200 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 1.593 121.993 120.400 -0.001 0.000 2.352 2 K HA 0.157 4.478 4.320 0.000 0.000 0.194 2 K C 0.086 176.685 176.600 -0.001 0.000 1.038 2 K CA -0.168 56.119 56.287 -0.000 0.000 1.023 2 K CB 0.024 32.524 32.500 0.000 0.000 0.840 2 K HN 0.658 nan 8.250 nan 0.000 0.519 3 Q N 2.148 121.947 119.800 -0.001 0.000 2.281 3 Q HA 0.075 4.415 4.340 0.000 0.000 0.267 3 Q C -2.050 173.950 176.000 -0.001 0.000 1.053 3 Q CA -1.693 54.109 55.803 -0.001 0.000 0.905 3 Q CB 0.781 29.518 28.738 -0.001 0.000 1.195 3 Q HN -0.019 nan 8.270 nan 0.000 0.398 4 P HA -0.240 nan 4.420 nan 0.000 0.218 4 P C 0.362 177.660 177.300 -0.002 0.000 1.154 4 P CA 1.363 64.462 63.100 -0.002 0.000 0.872 4 P CB 0.299 31.998 31.700 -0.001 0.000 0.790 5 D N -1.095 119.303 120.400 -0.002 0.000 2.117 5 D HA -0.131 4.509 4.640 0.000 0.000 0.197 5 D C 1.882 178.180 176.300 -0.003 0.000 0.987 5 D CA 1.130 55.128 54.000 -0.002 0.000 0.829 5 D CB -0.349 40.450 40.800 -0.002 0.000 0.961 5 D HN 0.191 nan 8.370 nan 0.000 0.460 6 K N 0.028 120.426 120.400 -0.003 0.000 2.062 6 K HA -0.083 4.237 4.320 0.000 0.000 0.205 6 K C 2.150 178.747 176.600 -0.005 0.000 1.051 6 K CA 0.655 56.940 56.287 -0.004 0.000 0.941 6 K CB 0.029 32.528 32.500 -0.003 0.000 0.719 6 K HN 0.096 nan 8.250 nan 0.000 0.440 7 Q N 0.874 120.671 119.800 -0.005 0.000 2.014 7 Q HA -0.186 4.154 4.340 0.000 0.000 0.207 7 Q C 2.063 178.059 176.000 -0.007 0.000 0.993 7 Q CA 1.707 57.506 55.803 -0.006 0.000 0.850 7 Q CB -0.282 28.453 28.738 -0.005 0.000 0.916 7 Q HN 0.329 nan 8.270 nan 0.000 0.417 8 R N 0.521 121.017 120.500 -0.006 0.000 2.152 8 R HA -0.108 4.232 4.340 0.000 0.000 0.232 8 R C 2.329 178.624 176.300 -0.009 0.000 1.117 8 R CA 1.230 57.326 56.100 -0.007 0.000 0.981 8 R CB -0.215 30.081 30.300 -0.005 0.000 0.870 8 R HN 0.201 nan 8.270 nan 0.000 0.451 9 K N 1.327 121.723 120.400 -0.008 0.000 1.984 9 K HA -0.133 4.187 4.320 0.000 0.000 0.209 9 K C 2.276 178.869 176.600 -0.012 0.000 1.046 9 K CA 1.864 58.146 56.287 -0.008 0.000 0.934 9 K CB -0.091 32.405 32.500 -0.006 0.000 0.717 9 K HN 0.150 nan 8.250 nan 0.000 0.438 10 S N 0.438 116.131 115.700 -0.012 0.000 2.402 10 S HA -0.246 4.224 4.470 0.000 0.000 0.233 10 S C 1.999 176.585 174.600 -0.023 0.000 1.030 10 S CA 1.409 59.599 58.200 -0.016 0.000 1.003 10 S CB -0.415 62.776 63.200 -0.015 0.000 0.813 10 S HN 0.448 nan 8.310 nan 0.000 0.477 11 Q N 0.437 120.225 119.800 -0.021 0.000 2.083 11 Q HA 0.124 4.464 4.340 0.000 0.000 0.198 11 Q C 2.522 178.506 176.000 -0.027 0.000 0.969 11 Q CA 0.914 56.702 55.803 -0.025 0.000 0.838 11 Q CB -0.103 28.624 28.738 -0.019 0.000 0.900 11 Q HN 0.537 nan 8.270 nan 0.000 0.436 12 R N 0.057 120.545 120.500 -0.020 0.000 2.236 12 R HA 0.042 4.382 4.340 0.000 0.000 0.208 12 R C 1.222 177.509 176.300 -0.021 0.000 1.036 12 R CA 0.644 56.732 56.100 -0.019 0.000 1.001 12 R CB 0.332 30.623 30.300 -0.013 0.000 0.896 12 R HN 0.072 nan 8.270 nan 0.000 0.464 13 R N -0.659 119.828 120.500 -0.022 0.000 2.476 13 R HA 0.275 4.615 4.340 0.000 0.000 0.276 13 R C -0.082 176.202 176.300 -0.027 0.000 0.941 13 R CA -0.176 55.911 56.100 -0.020 0.000 1.088 13 R CB 1.155 31.448 30.300 -0.013 0.000 1.216 13 R HN -0.026 nan 8.270 nan 0.000 0.533 14 A N 3.178 125.973 122.820 -0.040 0.000 2.565 14 A HA 0.166 4.486 4.320 0.000 0.000 0.237 14 A C -2.095 175.450 177.584 -0.066 0.000 1.053 14 A CA -0.710 51.290 52.037 -0.062 0.000 0.755 14 A CB -0.138 18.811 19.000 -0.085 0.000 0.980 14 A HN -0.055 nan 8.150 nan 0.000 0.506 15 P HA 0.080 nan 4.420 nan 0.000 0.270 15 P C 1.213 178.482 177.300 -0.052 0.000 1.223 15 P CA -0.454 62.643 63.100 -0.006 0.000 0.785 15 P CB 0.422 32.185 31.700 0.105 0.000 0.923 16 L N 1.343 122.565 121.223 -0.002 0.000 2.034 16 L HA -0.285 4.055 4.340 0.000 0.000 0.217 16 L C 2.458 179.240 176.870 -0.146 0.000 1.077 16 L CA 1.909 56.709 54.840 -0.067 0.000 0.769 16 L CB -0.936 41.105 42.059 -0.029 0.000 0.890 16 L HN 0.676 nan 8.230 nan 0.000 0.435 17 H N -0.654 118.352 119.070 -0.107 0.000 2.545 17 H HA -0.094 4.462 4.556 0.000 0.000 0.282 17 H C 1.278 176.601 175.328 -0.008 0.000 1.020 17 H CA 1.023 57.046 56.048 -0.042 0.000 1.243 17 H CB -0.270 29.531 29.762 0.064 0.000 1.377 17 H HN 0.509 nan 8.280 nan 0.000 0.581 18 E N 0.537 120.385 120.200 -0.587 0.000 2.465 18 E HA 0.113 4.463 4.350 0.000 0.000 0.191 18 E C 1.540 178.013 176.600 -0.213 0.000 1.053 18 E CA -0.263 55.886 56.400 -0.418 0.000 0.869 18 E CB 0.397 29.850 29.700 -0.411 0.000 0.977 18 E HN 0.459 nan 8.360 nan 0.000 0.483 19 R N -0.451 119.908 120.500 -0.235 0.000 2.265 19 R HA 0.071 4.411 4.340 0.000 0.000 0.194 19 R C 1.521 177.753 176.300 -0.113 0.000 0.931 19 R CA 0.072 56.070 56.100 -0.170 0.000 1.032 19 R CB 0.151 30.345 30.300 -0.178 0.000 0.980 19 R HN 0.232 nan 8.270 nan 0.000 0.497 20 H N 2.249 121.291 119.070 -0.046 0.000 2.394 20 H HA -0.163 4.393 4.556 0.000 0.000 0.297 20 H C 1.626 176.936 175.328 -0.032 0.000 1.113 20 H CA 1.687 57.718 56.048 -0.030 0.000 1.277 20 H CB 0.052 29.803 29.762 -0.019 0.000 1.370 20 H HN 0.279 nan 8.280 nan 0.000 0.506 21 K N 1.007 121.453 120.400 0.077 0.000 2.555 21 K HA -0.066 4.254 4.320 0.000 0.000 0.193 21 K C 1.433 178.039 176.600 0.010 0.000 1.032 21 K CA 0.894 57.199 56.287 0.031 0.000 1.004 21 K CB 0.075 32.580 32.500 0.009 0.000 0.804 21 K HN 0.344 nan 8.250 nan 0.000 0.496 22 Q N 0.907 120.708 119.800 0.002 0.000 2.384 22 Q HA 0.033 4.373 4.340 0.000 0.000 0.207 22 Q C 0.789 176.791 176.000 0.003 0.000 0.904 22 Q CA 0.437 56.236 55.803 -0.007 0.000 0.933 22 Q CB 0.970 29.694 28.738 -0.023 0.000 1.077 22 Q HN 0.329 nan 8.270 nan 0.000 0.522 23 V N -1.574 118.350 119.914 0.016 0.000 2.933 23 V HA 0.385 4.505 4.120 0.000 0.000 0.374 23 V C -0.042 176.064 176.094 0.020 0.000 1.321 23 V CA -0.556 61.756 62.300 0.019 0.000 1.290 23 V CB -0.332 31.508 31.823 0.028 0.000 1.346 23 V HN 0.060 nan 8.190 nan 0.000 0.560 24 R N 1.235 121.744 120.500 0.014 0.000 2.500 24 R HA 0.895 5.235 4.340 0.000 0.000 0.277 24 R C -0.153 176.150 176.300 0.005 0.000 1.026 24 R CA 0.262 56.367 56.100 0.008 0.000 1.058 24 R CB 1.959 32.263 30.300 0.007 0.000 1.078 24 R HN 0.606 nan 8.270 nan 0.000 0.509 25 A N 0.829 123.650 122.820 0.002 0.000 2.539 25 A HA 0.418 4.738 4.320 0.000 0.000 0.296 25 A C -0.576 177.010 177.584 0.003 0.000 1.073 25 A CA -0.598 51.441 52.037 0.003 0.000 0.700 25 A CB 1.918 20.920 19.000 0.003 0.000 1.296 25 A HN 0.552 nan 8.150 nan 0.000 0.405 26 T N 0.811 115.369 114.554 0.007 0.000 2.898 26 T HA 0.502 4.852 4.350 0.000 0.000 0.301 26 T C -0.097 174.610 174.700 0.012 0.000 1.049 26 T CA 0.116 62.222 62.100 0.010 0.000 1.095 26 T CB -0.288 68.588 68.868 0.012 0.000 0.976 26 T HN 0.409 nan 8.240 nan 0.000 0.539 27 L N 3.209 124.443 121.223 0.018 0.000 2.334 27 L HA 0.430 4.770 4.340 0.000 0.000 0.275 27 L C 1.002 177.890 176.870 0.029 0.000 1.036 27 L CA -0.962 53.893 54.840 0.025 0.000 0.807 27 L CB 1.709 43.791 42.059 0.038 0.000 1.231 27 L HN 0.790 nan 8.230 nan 0.000 0.438 28 S N 1.166 116.886 115.700 0.032 0.000 2.569 28 S HA 0.110 4.580 4.470 0.000 0.000 0.274 28 S C 1.185 175.804 174.600 0.033 0.000 1.353 28 S CA -0.055 58.163 58.200 0.030 0.000 1.023 28 S CB 1.159 64.378 63.200 0.031 0.000 0.876 28 S HN 0.733 nan 8.310 nan 0.000 0.540 29 A N 1.586 124.422 122.820 0.025 0.000 1.892 29 A HA -0.164 4.156 4.320 0.000 0.000 0.218 29 A C 1.899 179.498 177.584 0.025 0.000 1.188 29 A CA 1.890 53.941 52.037 0.023 0.000 0.631 29 A CB -1.189 17.820 19.000 0.016 0.000 0.822 29 A HN 0.921 nan 8.150 nan 0.000 0.447 30 D N 0.092 120.507 120.400 0.025 0.000 2.092 30 D HA -0.159 4.481 4.640 0.000 0.000 0.193 30 D C 1.974 178.297 176.300 0.039 0.000 0.994 30 D CA 1.420 55.434 54.000 0.023 0.000 0.828 30 D CB -0.455 40.358 40.800 0.022 0.000 0.963 30 D HN 0.471 nan 8.370 nan 0.000 0.450 31 L N 0.489 121.756 121.223 0.072 0.000 2.083 31 L HA -0.128 4.212 4.340 0.000 0.000 0.209 31 L C 2.673 179.639 176.870 0.161 0.000 1.083 31 L CA 0.955 55.882 54.840 0.146 0.000 0.752 31 L CB -0.229 41.915 42.059 0.143 0.000 0.899 31 L HN -0.035 nan 8.230 nan 0.000 0.433 32 R N -0.209 120.346 120.500 0.092 0.000 2.081 32 R HA -0.203 4.137 4.340 0.000 0.000 0.235 32 R C 2.228 178.563 176.300 0.059 0.000 1.131 32 R CA 1.472 57.618 56.100 0.077 0.000 0.960 32 R CB -0.251 30.076 30.300 0.046 0.000 0.856 32 R HN 0.221 nan 8.270 nan 0.000 0.436 33 E N 1.296 121.514 120.200 0.030 0.000 2.031 33 E HA -0.211 4.139 4.350 0.000 0.000 0.193 33 E C 1.775 178.352 176.600 -0.038 0.000 0.994 33 E CA 1.572 57.971 56.400 -0.002 0.000 0.800 33 E CB -0.066 29.628 29.700 -0.010 0.000 0.752 33 E HN 0.272 nan 8.360 nan 0.000 0.447 34 E N -1.424 118.733 120.200 -0.071 0.000 2.058 34 E HA -0.200 4.150 4.350 0.000 0.000 0.194 34 E C 1.145 177.514 176.600 -0.386 0.000 0.997 34 E CA 1.383 57.627 56.400 -0.260 0.000 0.801 34 E CB -0.094 29.390 29.700 -0.359 0.000 0.746 34 E HN 0.440 nan 8.360 nan 0.000 0.450 35 Y N -1.374 118.925 120.300 -0.001 0.000 2.467 35 Y HA 0.310 4.860 4.550 0.000 0.000 0.250 35 Y C 1.039 176.938 175.900 -0.002 0.000 1.155 35 Y CA 0.197 58.296 58.100 -0.002 0.000 1.249 35 Y CB 1.348 39.806 38.460 -0.003 0.000 1.146 35 Y HN 0.137 nan 8.280 nan 0.000 0.524 36 G N 1.341 110.207 108.800 0.110 0.000 2.295 36 G HA2 -0.252 3.708 3.960 0.000 0.000 0.287 36 G HA3 -0.252 3.708 3.960 0.000 0.000 0.287 36 G C -0.316 174.626 174.900 0.070 0.000 1.055 36 G CA 0.040 45.182 45.100 0.069 0.000 0.922 36 G HN 0.409 nan 8.290 nan 0.000 0.503 37 Q N -1.958 117.890 119.800 0.080 0.000 2.379 37 Q HA 0.508 4.848 4.340 0.000 0.000 0.278 37 Q C 0.909 176.935 176.000 0.044 0.000 1.068 37 Q CA -0.993 54.842 55.803 0.053 0.000 0.816 37 Q CB 1.669 30.434 28.738 0.046 0.000 1.387 37 Q HN 0.218 nan 8.270 nan 0.000 0.413 38 R N 1.154 121.670 120.500 0.028 0.000 2.173 38 R HA 0.061 4.401 4.340 0.000 0.000 0.208 38 R C 0.106 176.417 176.300 0.019 0.000 1.035 38 R CA 1.080 57.194 56.100 0.023 0.000 1.004 38 R CB 0.462 30.773 30.300 0.017 0.000 0.917 38 R HN 0.720 nan 8.270 nan 0.000 0.462 39 N N -1.470 117.237 118.700 0.011 0.000 2.853 39 N HA 0.321 5.061 4.740 0.000 0.000 0.258 39 N C -1.779 173.724 175.510 -0.011 0.000 1.444 39 N CA -0.868 52.184 53.050 0.003 0.000 0.837 39 N CB 2.206 40.695 38.487 0.003 0.000 1.489 39 N HN -0.114 nan 8.380 nan 0.000 0.529 40 V N -0.363 119.539 119.914 -0.019 0.000 3.147 40 V HA 0.402 4.522 4.120 0.000 0.000 0.306 40 V C -0.872 175.204 176.094 -0.029 0.000 1.209 40 V CA -0.961 61.316 62.300 -0.038 0.000 1.023 40 V CB 2.383 34.166 31.823 -0.067 0.000 1.059 40 V HN 0.792 nan 8.190 nan 0.000 0.435 41 R N 3.552 124.030 120.500 -0.036 0.000 2.387 41 R HA 0.336 4.676 4.340 0.000 0.000 0.321 41 R C -0.739 175.549 176.300 -0.020 0.000 1.174 41 R CA -0.251 55.838 56.100 -0.018 0.000 1.002 41 R CB 0.125 30.407 30.300 -0.029 0.000 1.028 41 R HN 0.640 nan 8.270 nan 0.000 0.482 42 V N 5.232 125.141 119.914 -0.008 0.000 2.726 42 V HA -0.152 3.968 4.120 0.000 0.000 0.304 42 V C 0.768 176.858 176.094 -0.007 0.000 1.115 42 V CA 0.838 63.133 62.300 -0.009 0.000 1.264 42 V CB -0.086 31.737 31.823 -0.000 0.000 0.867 42 V HN 0.820 nan 8.190 nan 0.000 0.498 43 N N 2.730 121.420 118.700 -0.016 0.000 2.404 43 N HA 0.495 5.235 4.740 0.000 0.000 0.297 43 N C 0.736 176.240 175.510 -0.011 0.000 1.163 43 N CA -0.214 52.828 53.050 -0.015 0.000 0.864 43 N CB 2.028 40.498 38.487 -0.028 0.000 1.247 43 N HN 0.690 nan 8.380 nan 0.000 0.510 44 A N 0.418 123.232 122.820 -0.010 0.000 2.264 44 A HA 0.066 4.386 4.320 0.000 0.000 0.207 44 A C 1.419 178.998 177.584 -0.008 0.000 1.196 44 A CA 1.205 53.236 52.037 -0.010 0.000 0.778 44 A CB -0.680 18.311 19.000 -0.015 0.000 0.779 44 A HN 0.762 nan 8.150 nan 0.000 0.483 45 G N -1.006 107.788 108.800 -0.011 0.000 2.748 45 G HA2 0.148 4.109 3.960 0.000 0.000 0.204 45 G HA3 0.148 4.109 3.960 0.000 0.000 0.204 45 G C 0.028 174.924 174.900 -0.008 0.000 1.095 45 G CA 0.008 45.102 45.100 -0.009 0.000 0.775 45 G HN 0.425 nan 8.290 nan 0.000 0.531 46 D N 1.008 121.401 120.400 -0.011 0.000 2.362 46 D HA 0.318 4.958 4.640 0.000 0.000 0.238 46 D C 0.023 176.322 176.300 -0.002 0.000 1.212 46 D CA 0.619 54.613 54.000 -0.009 0.000 0.902 46 D CB 0.752 41.543 40.800 -0.015 0.000 1.180 46 D HN -0.113 nan 8.370 nan 0.000 0.445 47 T N 0.222 114.777 114.554 0.002 0.000 2.895 47 T HA 0.564 4.914 4.350 0.000 0.000 0.283 47 T C -0.295 174.409 174.700 0.007 0.000 1.014 47 T CA -0.531 61.572 62.100 0.006 0.000 1.037 47 T CB 1.564 70.438 68.868 0.010 0.000 1.006 47 T HN 0.056 nan 8.240 nan 0.000 0.468 48 V N 2.003 121.921 119.914 0.007 0.000 3.206 48 V HA 0.579 4.699 4.120 0.000 0.000 0.305 48 V C -1.540 174.561 176.094 0.013 0.000 1.257 48 V CA -1.016 61.289 62.300 0.008 0.000 1.057 48 V CB 2.582 34.407 31.823 0.004 0.000 1.075 48 V HN 1.015 nan 8.190 nan 0.000 0.443 49 E N 1.445 121.655 120.200 0.016 0.000 2.218 49 E HA 0.633 4.983 4.350 0.000 0.000 0.263 49 E C -1.454 175.162 176.600 0.026 0.000 0.879 49 E CA -0.743 55.670 56.400 0.022 0.000 0.762 49 E CB 2.003 31.716 29.700 0.023 0.000 1.166 49 E HN 0.281 nan 8.360 nan 0.000 0.415 50 V N 5.213 125.148 119.914 0.036 0.000 2.450 50 V HA -0.026 4.094 4.120 0.000 0.000 0.281 50 V C 0.969 177.091 176.094 0.048 0.000 1.019 50 V CA 0.213 62.541 62.300 0.047 0.000 1.062 50 V CB 0.078 31.952 31.823 0.084 0.000 0.979 50 V HN 0.812 nan 8.190 nan 0.000 0.477 51 L N 4.079 125.324 121.223 0.038 0.000 2.513 51 L HA 0.243 4.583 4.340 0.000 0.000 0.222 51 L C 2.021 178.912 176.870 0.034 0.000 1.096 51 L CA 0.265 55.125 54.840 0.032 0.000 0.857 51 L CB -0.100 41.973 42.059 0.024 0.000 1.026 51 L HN 0.558 nan 8.230 nan 0.000 0.469 52 R N -0.333 120.192 120.500 0.043 0.000 2.444 52 R HA 0.260 4.600 4.340 0.000 0.000 0.201 52 R C 1.131 177.463 176.300 0.054 0.000 0.861 52 R CA 0.663 56.788 56.100 0.040 0.000 1.034 52 R CB -0.299 30.020 30.300 0.031 0.000 1.347 52 R HN 0.191 nan 8.270 nan 0.000 0.659 53 G N 1.218 110.068 108.800 0.084 0.000 2.443 53 G HA2 -0.127 3.833 3.960 0.000 0.000 0.286 53 G HA3 -0.127 3.833 3.960 0.000 0.000 0.286 53 G C 0.312 175.271 174.900 0.099 0.000 1.393 53 G CA 0.076 45.247 45.100 0.120 0.000 1.080 53 G HN 0.038 nan 8.290 nan 0.000 0.566 54 D N -0.910 119.552 120.400 0.104 0.000 2.269 54 D HA -0.001 4.639 4.640 0.000 0.000 0.208 54 D C 1.752 177.936 176.300 -0.194 0.000 0.963 54 D CA 0.665 54.614 54.000 -0.085 0.000 0.864 54 D CB -0.028 40.654 40.800 -0.196 0.000 0.936 54 D HN 0.245 nan 8.370 nan 0.000 0.505 55 F N 0.788 120.733 119.950 -0.009 0.000 2.692 55 F HA 0.328 4.855 4.527 0.000 0.000 0.303 55 F C 1.140 176.936 175.800 -0.005 0.000 1.114 55 F CA -0.589 57.406 58.000 -0.009 0.000 1.361 55 F CB -0.456 38.536 39.000 -0.012 0.000 1.063 55 F HN -0.236 nan 8.300 nan 0.000 0.550 56 A N 0.342 123.236 122.820 0.123 0.000 2.546 56 A HA 0.410 4.730 4.320 0.000 0.000 0.243 56 A C 1.485 179.103 177.584 0.057 0.000 1.063 56 A CA 1.041 53.124 52.037 0.078 0.000 0.757 56 A CB -0.599 18.428 19.000 0.045 0.000 0.991 56 A HN 0.858 nan 8.150 nan 0.000 0.503 57 G N 1.693 110.525 108.800 0.054 0.000 2.493 57 G HA2 -0.185 3.775 3.960 0.000 0.000 0.206 57 G HA3 -0.185 3.775 3.960 0.000 0.000 0.206 57 G C 0.256 175.186 174.900 0.049 0.000 1.109 57 G CA 0.222 45.346 45.100 0.040 0.000 0.689 57 G HN 0.859 nan 8.290 nan 0.000 0.516 58 E N 1.214 121.459 120.200 0.075 0.000 2.425 58 E HA 0.497 4.847 4.350 0.000 0.000 0.258 58 E C 0.004 176.639 176.600 0.059 0.000 1.151 58 E CA 0.491 56.938 56.400 0.078 0.000 0.958 58 E CB 0.612 30.391 29.700 0.131 0.000 0.968 58 E HN 0.498 nan 8.360 nan 0.000 0.451 59 E N -0.853 119.375 120.200 0.046 0.000 2.367 59 E HA 0.628 4.978 4.350 0.000 0.000 0.273 59 E C -0.767 175.848 176.600 0.025 0.000 0.903 59 E CA -0.683 55.735 56.400 0.031 0.000 0.764 59 E CB 2.156 31.872 29.700 0.026 0.000 1.252 59 E HN 0.557 nan 8.360 nan 0.000 0.446 60 G N 1.024 109.833 108.800 0.016 0.000 2.441 60 G HA2 0.184 4.144 3.960 0.000 0.000 0.294 60 G HA3 0.184 4.144 3.960 0.000 0.000 0.294 60 G C -1.636 173.268 174.900 0.006 0.000 1.393 60 G CA -0.790 44.317 45.100 0.010 0.000 0.796 60 G HN 0.489 nan 8.290 nan 0.000 0.494 61 E N -0.155 120.048 120.200 0.006 0.000 2.249 61 E HA 0.477 4.827 4.350 0.000 0.000 0.280 61 E C -0.303 176.300 176.600 0.005 0.000 1.016 61 E CA -0.639 55.764 56.400 0.005 0.000 0.830 61 E CB 1.556 31.259 29.700 0.006 0.000 1.081 61 E HN 0.230 nan 8.360 nan 0.000 0.395 62 V N 7.104 127.020 119.914 0.005 0.000 2.403 62 V HA -0.049 4.071 4.120 0.000 0.000 0.265 62 V C 1.232 177.333 176.094 0.012 0.000 1.034 62 V CA -0.051 62.254 62.300 0.009 0.000 1.036 62 V CB 0.165 31.990 31.823 0.004 0.000 1.032 62 V HN 0.782 nan 8.190 nan 0.000 0.478 63 I N 3.265 123.850 120.570 0.026 0.000 2.617 63 I HA 0.079 4.249 4.170 0.000 0.000 0.256 63 I C 0.939 177.053 176.117 -0.004 0.000 1.167 63 I CA 0.978 62.292 61.300 0.023 0.000 1.469 63 I CB -0.791 37.238 38.000 0.048 0.000 1.098 63 I HN 0.721 nan 8.210 nan 0.000 0.436 64 N N -0.774 117.919 118.700 -0.013 0.000 2.598 64 N HA 0.452 5.192 4.740 0.000 0.000 0.263 64 N C -1.637 173.823 175.510 -0.083 0.000 1.254 64 N CA -0.304 52.685 53.050 -0.102 0.000 0.863 64 N CB 2.329 40.640 38.487 -0.294 0.000 1.586 64 N HN -0.265 nan 8.380 nan 0.000 0.491 65 V N 1.786 121.651 119.914 -0.083 0.000 2.524 65 V HA 0.377 4.497 4.120 0.000 0.000 0.297 65 V C -1.238 174.821 176.094 -0.058 0.000 1.035 65 V CA -0.817 61.456 62.300 -0.045 0.000 0.867 65 V CB 1.540 33.358 31.823 -0.008 0.000 1.004 65 V HN 0.695 nan 8.190 nan 0.000 0.426 66 D N 4.311 124.676 120.400 -0.057 0.000 2.349 66 D HA 0.373 5.013 4.640 0.000 0.000 0.232 66 D C 0.753 177.031 176.300 -0.038 0.000 1.071 66 D CA -0.343 53.624 54.000 -0.055 0.000 0.832 66 D CB 2.001 42.766 40.800 -0.058 0.000 1.086 66 D HN 0.408 nan 8.370 nan 0.000 0.504 67 L N 2.935 124.128 121.223 -0.050 0.000 2.072 67 L HA -0.086 4.254 4.340 0.000 0.000 0.205 67 L C 2.099 178.929 176.870 -0.067 0.000 1.079 67 L CA 0.640 55.436 54.840 -0.073 0.000 0.752 67 L CB -0.138 41.847 42.059 -0.123 0.000 0.906 67 L HN 0.526 nan 8.230 nan 0.000 0.436 68 D N 0.856 121.223 120.400 -0.054 0.000 2.087 68 D HA -0.210 4.430 4.640 0.000 0.000 0.192 68 D C 1.764 178.045 176.300 -0.031 0.000 0.993 68 D CA 1.444 55.418 54.000 -0.043 0.000 0.828 68 D CB 0.191 40.971 40.800 -0.033 0.000 0.968 68 D HN 0.222 nan 8.370 nan 0.000 0.448 69 K N -0.008 120.379 120.400 -0.022 0.000 2.487 69 K HA 0.234 4.554 4.320 0.000 0.000 0.192 69 K C 0.601 177.197 176.600 -0.008 0.000 1.027 69 K CA 0.472 56.753 56.287 -0.010 0.000 1.054 69 K CB 0.308 32.810 32.500 0.003 0.000 0.824 69 K HN 0.192 nan 8.250 nan 0.000 0.510 70 A N 0.990 123.801 122.820 -0.016 0.000 2.466 70 A HA -0.151 4.169 4.320 0.000 0.000 0.295 70 A C -0.202 177.384 177.584 0.003 0.000 1.465 70 A CA 0.533 52.563 52.037 -0.012 0.000 0.744 70 A CB -1.773 17.218 19.000 -0.015 0.000 1.098 70 A HN 0.083 nan 8.150 nan 0.000 0.402 71 V N 1.171 121.093 119.914 0.013 0.000 3.087 71 V HA 0.788 4.908 4.120 0.000 0.000 0.306 71 V C 0.102 176.230 176.094 0.058 0.000 1.187 71 V CA -0.133 62.188 62.300 0.035 0.000 0.999 71 V CB 2.380 34.234 31.823 0.051 0.000 1.049 71 V HN 1.120 nan 8.190 nan 0.000 0.431 72 I N -0.530 120.089 120.570 0.082 0.000 2.785 72 I HA 0.747 4.917 4.170 0.000 0.000 0.302 72 I C -1.192 175.059 176.117 0.223 0.000 1.069 72 I CA -0.757 60.609 61.300 0.110 0.000 1.045 72 I CB 2.437 40.464 38.000 0.045 0.000 1.236 72 I HN 0.549 nan 8.210 nan 0.000 0.429 73 H N 3.451 122.490 119.070 -0.052 0.000 2.476 73 H HA 0.651 5.207 4.556 0.000 0.000 0.328 73 H C -0.766 174.521 175.328 -0.068 0.000 1.073 73 H CA -0.749 55.258 56.048 -0.068 0.000 1.229 73 H CB 1.955 31.685 29.762 -0.052 0.000 1.432 73 H HN 0.411 nan 8.280 nan 0.000 0.477 74 V N 3.123 123.022 119.914 -0.025 0.000 2.459 74 V HA 0.112 4.232 4.120 0.000 0.000 0.295 74 V C 0.452 176.515 176.094 -0.051 0.000 1.029 74 V CA -1.051 61.227 62.300 -0.036 0.000 0.874 74 V CB 1.698 33.480 31.823 -0.069 0.000 0.985 74 V HN 0.783 nan 8.190 nan 0.000 0.438 75 E N 4.011 124.201 120.200 -0.016 0.000 2.529 75 E HA -0.049 4.301 4.350 0.000 0.000 0.259 75 E C 0.176 176.766 176.600 -0.017 0.000 0.966 75 E CA 0.653 57.047 56.400 -0.011 0.000 0.937 75 E CB 0.176 29.878 29.700 0.004 0.000 0.923 75 E HN 0.769 nan 8.360 nan 0.000 0.468 76 D N 1.513 121.904 120.400 -0.015 0.000 2.748 76 D HA -0.165 4.475 4.640 0.000 0.000 0.189 76 D C -0.428 175.878 176.300 0.009 0.000 0.982 76 D CA 1.023 55.031 54.000 0.012 0.000 1.017 76 D CB -1.084 39.738 40.800 0.037 0.000 1.076 76 D HN 0.276 nan 8.370 nan 0.000 0.446 77 V N 2.255 122.093 119.914 -0.127 0.000 2.223 77 V HA 0.373 4.493 4.120 0.000 0.000 0.249 77 V C 1.020 176.861 176.094 -0.422 0.000 1.233 77 V CA 0.758 62.791 62.300 -0.445 0.000 1.131 77 V CB 0.424 31.872 31.823 -0.625 0.000 1.298 77 V HN 0.338 nan 8.190 nan 0.000 0.498 78 T N 1.896 116.381 114.554 -0.114 0.000 2.864 78 T HA 0.828 5.178 4.350 0.000 0.000 0.289 78 T C -0.797 173.977 174.700 0.123 0.000 1.082 78 T CA -0.892 61.186 62.100 -0.037 0.000 1.009 78 T CB 2.047 70.912 68.868 -0.005 0.000 1.234 78 T HN 0.170 nan 8.240 nan 0.000 0.526 79 L N 0.712 121.970 121.223 0.058 0.000 2.362 79 L HA 0.613 4.953 4.340 0.000 0.000 0.271 79 L C -0.398 176.498 176.870 0.044 0.000 1.002 79 L CA -1.093 53.793 54.840 0.076 0.000 0.818 79 L CB 2.085 44.174 42.059 0.051 0.000 1.298 79 L HN 0.798 nan 8.230 nan 0.000 0.420 80 E N 3.534 123.760 120.200 0.043 0.000 2.052 80 E HA 0.166 4.516 4.350 0.000 0.000 0.283 80 E C -0.646 175.966 176.600 0.020 0.000 1.071 80 E CA -0.217 56.200 56.400 0.027 0.000 0.851 80 E CB 0.506 30.220 29.700 0.023 0.000 1.066 80 E HN 0.247 nan 8.360 nan 0.000 0.396 81 K N 2.434 122.843 120.400 0.016 0.000 2.156 81 K HA 0.095 4.415 4.320 0.000 0.000 0.242 81 K C 1.014 177.620 176.600 0.010 0.000 1.033 81 K CA 0.209 56.503 56.287 0.012 0.000 0.878 81 K CB 0.506 33.013 32.500 0.011 0.000 1.057 81 K HN 0.533 nan 8.250 nan 0.000 0.505 82 T N 1.109 115.668 114.554 0.009 0.000 2.737 82 T HA -0.155 4.195 4.350 0.000 0.000 0.265 82 T C 1.210 175.914 174.700 0.007 0.000 1.038 82 T CA 1.918 64.022 62.100 0.007 0.000 1.144 82 T CB -0.419 68.453 68.868 0.006 0.000 0.866 82 T HN 0.738 nan 8.240 nan 0.000 0.434 83 D N 0.882 121.286 120.400 0.007 0.000 2.403 83 D HA 0.152 4.792 4.640 0.000 0.000 0.227 83 D C 1.509 177.814 176.300 0.007 0.000 0.995 83 D CA 0.942 54.946 54.000 0.006 0.000 0.928 83 D CB -0.729 40.074 40.800 0.006 0.000 0.887 83 D HN 0.540 nan 8.370 nan 0.000 0.529 84 G N -0.238 108.567 108.800 0.008 0.000 2.232 84 G HA2 -0.325 3.635 3.960 0.000 0.000 0.226 84 G HA3 -0.325 3.635 3.960 0.000 0.000 0.226 84 G C 0.121 175.027 174.900 0.010 0.000 0.996 84 G CA 0.073 45.178 45.100 0.009 0.000 0.626 84 G HN 0.629 nan 8.290 nan 0.000 0.509 85 E N 0.934 121.140 120.200 0.010 0.000 2.422 85 E HA 0.409 4.759 4.350 0.000 0.000 0.260 85 E C -0.129 176.479 176.600 0.013 0.000 1.108 85 E CA 0.029 56.435 56.400 0.011 0.000 0.943 85 E CB 0.325 30.031 29.700 0.011 0.000 0.961 85 E HN 0.377 nan 8.360 nan 0.000 0.443 86 E N 2.628 122.836 120.200 0.014 0.000 2.129 86 E HA 0.311 4.661 4.350 0.000 0.000 0.268 86 E C -1.243 175.362 176.600 0.008 0.000 0.900 86 E CA -0.830 55.579 56.400 0.014 0.000 0.755 86 E CB 1.366 31.077 29.700 0.018 0.000 1.117 86 E HN 0.372 nan 8.360 nan 0.000 0.410 87 V N 2.068 121.982 119.914 0.001 0.000 2.815 87 V HA 0.719 4.839 4.120 0.000 0.000 0.314 87 V C -2.489 173.567 176.094 -0.063 0.000 1.064 87 V CA -2.621 59.670 62.300 -0.015 0.000 0.952 87 V CB 1.422 33.240 31.823 -0.007 0.000 1.020 87 V HN 0.572 nan 8.190 nan 0.000 0.439 88 P HA 0.167 nan 4.420 nan 0.000 0.268 88 P C -0.940 176.153 177.300 -0.345 0.000 1.205 88 P CA -0.154 62.769 63.100 -0.296 0.000 0.771 88 P CB 0.826 32.225 31.700 -0.501 0.000 0.858 89 R N 4.662 124.937 120.500 -0.375 0.000 2.280 89 R HA 0.416 4.756 4.340 0.000 0.000 0.326 89 R C -2.487 173.605 176.300 -0.346 0.000 1.080 89 R CA -2.837 53.080 56.100 -0.305 0.000 1.002 89 R CB -0.973 29.135 30.300 -0.320 0.000 1.136 89 R HN 0.287 nan 8.270 nan 0.000 0.509 90 P HA -0.030 nan 4.420 nan 0.000 0.264 90 P C -0.846 176.387 177.300 -0.111 0.000 1.179 90 P CA 0.400 63.399 63.100 -0.167 0.000 0.763 90 P CB 0.489 32.162 31.700 -0.045 0.000 0.806 91 L N 1.996 123.177 121.223 -0.070 0.000 2.370 91 L HA 0.434 4.774 4.340 0.000 0.000 0.266 91 L C 0.209 177.072 176.870 -0.012 0.000 1.002 91 L CA -0.894 53.916 54.840 -0.051 0.000 0.818 91 L CB 2.040 44.054 42.059 -0.075 0.000 1.325 91 L HN 0.286 nan 8.230 nan 0.000 0.418 92 D N 0.729 121.126 120.400 -0.005 0.000 2.277 92 D HA 0.050 4.690 4.640 0.000 0.000 0.249 92 D C 1.170 177.472 176.300 0.003 0.000 1.134 92 D CA -0.112 53.890 54.000 0.002 0.000 0.863 92 D CB 1.962 42.764 40.800 0.005 0.000 1.143 92 D HN 0.740 nan 8.370 nan 0.000 0.458 93 T N 0.402 114.959 114.554 0.005 0.000 2.869 93 T HA -0.218 4.132 4.350 0.000 0.000 0.270 93 T C 1.770 176.473 174.700 0.006 0.000 1.082 93 T CA 1.509 63.612 62.100 0.005 0.000 1.123 93 T CB -0.073 68.799 68.868 0.007 0.000 0.856 93 T HN 0.254 nan 8.240 nan 0.000 0.499 94 S N 1.793 117.496 115.700 0.006 0.000 2.447 94 S HA -0.051 4.419 4.470 0.000 0.000 0.233 94 S C 1.464 176.070 174.600 0.010 0.000 1.006 94 S CA 0.737 58.941 58.200 0.008 0.000 0.957 94 S CB -0.569 62.635 63.200 0.007 0.000 0.773 94 S HN 0.633 nan 8.310 nan 0.000 0.507 95 N N 0.714 119.421 118.700 0.011 0.000 2.251 95 N HA 0.250 4.990 4.740 0.000 0.000 0.217 95 N C -0.653 174.867 175.510 0.017 0.000 1.124 95 N CA 0.069 53.129 53.050 0.017 0.000 0.843 95 N CB 1.110 39.610 38.487 0.022 0.000 1.024 95 N HN 0.196 nan 8.380 nan 0.000 0.501 96 V N 0.488 120.410 119.914 0.012 0.000 2.960 96 V HA 0.469 4.589 4.120 0.000 0.000 0.315 96 V C -0.315 175.786 176.094 0.011 0.000 1.087 96 V CA -0.929 61.378 62.300 0.011 0.000 0.982 96 V CB 3.346 35.172 31.823 0.005 0.000 1.039 96 V HN 0.044 nan 8.190 nan 0.000 0.437 97 R N 2.103 122.610 120.500 0.012 0.000 2.575 97 R HA 0.670 5.010 4.340 0.000 0.000 0.293 97 R C -1.933 174.374 176.300 0.012 0.000 0.983 97 R CA -0.465 55.643 56.100 0.013 0.000 0.887 97 R CB 2.102 32.412 30.300 0.016 0.000 1.184 97 R HN 0.495 nan 8.270 nan 0.000 0.445 98 V N 4.169 124.089 119.914 0.010 0.000 2.432 98 V HA 0.140 4.260 4.120 0.000 0.000 0.271 98 V C 1.274 177.377 176.094 0.016 0.000 1.046 98 V CA 0.036 62.340 62.300 0.008 0.000 0.945 98 V CB 1.089 32.911 31.823 -0.002 0.000 0.992 98 V HN 1.032 nan 8.190 nan 0.000 0.471 99 T N -0.738 113.826 114.554 0.017 0.000 2.990 99 T HA 0.177 4.527 4.350 0.000 0.000 0.250 99 T C 0.273 174.989 174.700 0.027 0.000 1.041 99 T CA 0.041 62.155 62.100 0.023 0.000 1.010 99 T CB 0.432 69.313 68.868 0.021 0.000 1.003 99 T HN 0.592 nan 8.240 nan 0.000 0.499 100 D N 0.233 120.646 120.400 0.021 0.000 2.947 100 D HA 0.434 5.074 4.640 0.000 0.000 0.224 100 D C -1.357 174.948 176.300 0.009 0.000 1.230 100 D CA -0.516 53.498 54.000 0.023 0.000 0.871 100 D CB 2.348 43.160 40.800 0.019 0.000 1.671 100 D HN 0.186 nan 8.370 nan 0.000 0.507 101 L N 1.963 123.192 121.223 0.009 0.000 2.334 101 L HA 0.365 4.705 4.340 0.000 0.000 0.273 101 L C 0.086 176.948 176.870 -0.014 0.000 1.013 101 L CA -0.884 53.943 54.840 -0.020 0.000 0.816 101 L CB 1.881 43.903 42.059 -0.063 0.000 1.278 101 L HN 0.317 nan 8.230 nan 0.000 0.431 102 D N 3.520 123.905 120.400 -0.025 0.000 2.396 102 D HA 0.245 4.885 4.640 0.000 0.000 0.225 102 D C -0.099 176.184 176.300 -0.029 0.000 1.121 102 D CA -0.163 53.826 54.000 -0.018 0.000 0.853 102 D CB 1.133 41.923 40.800 -0.017 0.000 1.043 102 D HN 0.405 nan 8.370 nan 0.000 0.500 103 L N 3.466 124.678 121.223 -0.019 0.000 3.062 103 L HA 0.231 4.571 4.340 0.000 0.000 0.255 103 L C 1.537 178.400 176.870 -0.012 0.000 1.274 103 L CA -0.204 54.622 54.840 -0.024 0.000 1.047 103 L CB 0.219 42.271 42.059 -0.011 0.000 1.402 103 L HN 0.296 nan 8.230 nan 0.000 0.550 104 E N 0.147 120.340 120.200 -0.012 0.000 2.401 104 E HA -0.140 4.210 4.350 0.000 0.000 0.199 104 E C 0.373 176.966 176.600 -0.011 0.000 1.023 104 E CA 0.503 56.899 56.400 -0.007 0.000 0.859 104 E CB 0.180 29.875 29.700 -0.007 0.000 0.780 104 E HN 0.336 nan 8.360 nan 0.000 0.523 105 D N 0.434 120.823 120.400 -0.018 0.000 2.232 105 D HA 0.030 4.670 4.640 0.000 0.000 0.242 105 D C 0.495 176.784 176.300 -0.018 0.000 1.093 105 D CA -0.026 53.962 54.000 -0.021 0.000 0.845 105 D CB 1.108 41.889 40.800 -0.031 0.000 1.124 105 D HN -0.043 nan 8.370 nan 0.000 0.467 106 E N 2.605 122.798 120.200 -0.012 0.000 2.051 106 E HA -0.184 4.166 4.350 0.000 0.000 0.192 106 E C 1.542 178.135 176.600 -0.012 0.000 0.991 106 E CA 1.112 57.508 56.400 -0.007 0.000 0.799 106 E CB 0.283 29.981 29.700 -0.004 0.000 0.748 106 E HN 0.477 nan 8.360 nan 0.000 0.449 107 K N 0.702 121.091 120.400 -0.018 0.000 2.032 107 K HA -0.189 4.131 4.320 0.000 0.000 0.209 107 K C 2.324 178.903 176.600 -0.036 0.000 1.048 107 K CA 1.165 57.437 56.287 -0.024 0.000 0.927 107 K CB -0.195 32.289 32.500 -0.028 0.000 0.712 107 K HN 0.005 nan 8.250 nan 0.000 0.441 108 R N 1.497 121.969 120.500 -0.048 0.000 2.082 108 R HA -0.207 4.133 4.340 0.000 0.000 0.234 108 R C 2.335 178.590 176.300 -0.075 0.000 1.136 108 R CA 1.988 58.046 56.100 -0.071 0.000 0.935 108 R CB -0.202 30.051 30.300 -0.078 0.000 0.842 108 R HN 0.262 nan 8.270 nan 0.000 0.430 109 E N -0.197 119.968 120.200 -0.058 0.000 2.097 109 E HA -0.256 4.094 4.350 0.000 0.000 0.196 109 E C 1.756 178.355 176.600 -0.002 0.000 1.000 109 E CA 1.471 57.848 56.400 -0.038 0.000 0.804 109 E CB -0.156 29.547 29.700 0.005 0.000 0.740 109 E HN 0.486 nan 8.360 nan 0.000 0.454 110 A N 1.315 124.134 122.820 -0.001 0.000 1.859 110 A HA -0.242 4.078 4.320 0.000 0.000 0.217 110 A C 2.230 179.819 177.584 0.008 0.000 1.198 110 A CA 1.869 53.913 52.037 0.011 0.000 0.629 110 A CB -0.662 18.339 19.000 0.001 0.000 0.830 110 A HN 0.232 nan 8.150 nan 0.000 0.446 111 R N -0.968 119.523 120.500 -0.016 0.000 2.083 111 R HA -0.088 4.252 4.340 0.000 0.000 0.237 111 R C 2.207 178.495 176.300 -0.020 0.000 1.137 111 R CA 1.523 57.610 56.100 -0.022 0.000 0.951 111 R CB -0.522 29.751 30.300 -0.045 0.000 0.851 111 R HN 0.557 nan 8.270 nan 0.000 0.434 112 L N 0.453 121.640 121.223 -0.060 0.000 2.012 112 L HA -0.246 4.094 4.340 0.000 0.000 0.210 112 L C 2.227 179.171 176.870 0.124 0.000 1.073 112 L CA 1.635 56.412 54.840 -0.104 0.000 0.748 112 L CB -0.228 41.573 42.059 -0.430 0.000 0.891 112 L HN 0.279 nan 8.230 nan 0.000 0.431 113 E N -0.468 119.843 120.200 0.185 0.000 2.028 113 E HA -0.106 4.244 4.350 0.000 0.000 0.190 113 E C 1.116 177.784 176.600 0.114 0.000 0.984 113 E CA 0.732 57.266 56.400 0.223 0.000 0.800 113 E CB 0.002 29.803 29.700 0.169 0.000 0.758 113 E HN 0.476 nan 8.360 nan 0.000 0.448 114 S N 1.040 116.781 115.700 0.068 0.000 2.549 114 S HA -0.155 4.315 4.470 0.000 0.000 0.278 114 S C 0.803 175.429 174.600 0.044 0.000 1.344 114 S CA 0.566 58.791 58.200 0.042 0.000 1.025 114 S CB 0.647 63.863 63.200 0.026 0.000 0.851 114 S HN 0.403 nan 8.310 nan 0.000 0.530 115 E N -0.393 119.825 120.200 0.031 0.000 2.498 115 E HA 0.173 4.523 4.350 0.000 0.000 0.203 115 E C -0.080 176.532 176.600 0.020 0.000 1.013 115 E CA -0.209 56.208 56.400 0.028 0.000 0.927 115 E CB 0.124 29.837 29.700 0.022 0.000 1.012 115 E HN 0.655 nan 8.360 nan 0.000 0.482 116 D N 0.451 120.862 120.400 0.017 0.000 2.398 116 D HA 0.107 4.747 4.640 0.000 0.000 0.210 116 D C -0.399 175.908 176.300 0.011 0.000 1.094 116 D CA 0.255 54.262 54.000 0.013 0.000 0.839 116 D CB 0.651 41.457 40.800 0.011 0.000 0.963 116 D HN 0.138 nan 8.370 nan 0.000 0.506 117 D N 0.204 120.611 120.400 0.011 0.000 2.661 117 D HA 0.217 4.857 4.640 0.000 0.000 0.228 117 D C -0.998 175.304 176.300 0.003 0.000 1.183 117 D CA -0.324 53.679 54.000 0.005 0.000 0.844 117 D CB 2.469 43.270 40.800 0.001 0.000 1.555 117 D HN -0.106 nan 8.370 nan 0.000 0.453 118 S N 0.400 116.096 115.700 -0.006 0.000 2.536 118 S HA 0.926 5.396 4.470 0.000 0.000 0.298 118 S C -0.390 174.189 174.600 -0.035 0.000 1.083 118 S CA -0.739 57.453 58.200 -0.014 0.000 0.995 118 S CB 2.056 65.252 63.200 -0.007 0.000 1.058 118 S HN 0.580 nan 8.310 nan 0.000 0.488 119 A N 0.000 122.786 122.820 -0.057 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 119 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486