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 1vq9_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 -0.224 120.177 120.400 0.000 0.000 2.356 2 K HA 0.224 4.544 4.320 0.000 0.000 0.195 2 K C 0.102 176.702 176.600 -0.000 0.000 1.037 2 K CA -0.086 56.202 56.287 0.000 0.000 1.014 2 K CB -0.228 32.273 32.500 0.001 0.000 0.815 2 K HN 0.604 nan 8.250 nan 0.000 0.507 3 Q N 2.002 121.802 119.800 -0.000 0.000 2.286 3 Q HA 0.067 4.407 4.340 0.000 0.000 0.267 3 Q C -2.022 173.978 176.000 -0.001 0.000 1.028 3 Q CA -1.684 54.118 55.803 -0.000 0.000 0.901 3 Q CB 0.926 29.664 28.738 -0.000 0.000 1.183 3 Q HN 0.015 nan 8.270 nan 0.000 0.392 4 P HA -0.232 nan 4.420 nan 0.000 0.216 4 P C 0.397 177.696 177.300 -0.002 0.000 1.154 4 P CA 1.290 64.389 63.100 -0.001 0.000 0.865 4 P CB 0.326 32.026 31.700 -0.001 0.000 0.789 5 D N -0.746 119.653 120.400 -0.002 0.000 2.092 5 D HA -0.145 4.495 4.640 0.000 0.000 0.193 5 D C 1.883 178.181 176.300 -0.003 0.000 0.994 5 D CA 1.213 55.212 54.000 -0.002 0.000 0.828 5 D CB -0.437 40.362 40.800 -0.001 0.000 0.963 5 D HN 0.144 nan 8.370 nan 0.000 0.450 6 K N 0.154 120.553 120.400 -0.002 0.000 2.057 6 K HA -0.133 4.187 4.320 0.000 0.000 0.207 6 K C 2.159 178.757 176.600 -0.004 0.000 1.049 6 K CA 0.766 57.051 56.287 -0.003 0.000 0.931 6 K CB -0.025 32.474 32.500 -0.002 0.000 0.714 6 K HN 0.150 nan 8.250 nan 0.000 0.440 7 Q N 0.810 120.608 119.800 -0.004 0.000 2.002 7 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 7 Q C 2.129 178.125 176.000 -0.007 0.000 0.988 7 Q CA 1.628 57.428 55.803 -0.005 0.000 0.843 7 Q CB -0.298 28.438 28.738 -0.004 0.000 0.908 7 Q HN 0.326 nan 8.270 nan 0.000 0.420 8 R N 0.530 121.027 120.500 -0.006 0.000 2.081 8 R HA -0.125 4.215 4.340 0.000 0.000 0.235 8 R C 2.395 178.690 176.300 -0.008 0.000 1.131 8 R CA 1.397 57.493 56.100 -0.007 0.000 0.960 8 R CB -0.256 30.041 30.300 -0.005 0.000 0.856 8 R HN 0.199 nan 8.270 nan 0.000 0.436 9 K N 1.115 121.511 120.400 -0.007 0.000 1.991 9 K HA -0.174 4.146 4.320 0.000 0.000 0.212 9 K C 2.201 178.795 176.600 -0.010 0.000 1.049 9 K CA 2.160 58.443 56.287 -0.007 0.000 0.932 9 K CB -0.181 32.316 32.500 -0.005 0.000 0.717 9 K HN 0.183 nan 8.250 nan 0.000 0.441 10 S N 0.246 115.940 115.700 -0.010 0.000 2.440 10 S HA -0.245 4.225 4.470 0.000 0.000 0.240 10 S C 1.911 176.499 174.600 -0.021 0.000 1.014 10 S CA 1.448 59.640 58.200 -0.013 0.000 0.980 10 S CB -0.341 62.852 63.200 -0.011 0.000 0.775 10 S HN 0.458 nan 8.310 nan 0.000 0.499 11 Q N 0.627 120.415 119.800 -0.019 0.000 2.061 11 Q HA 0.155 4.495 4.340 0.000 0.000 0.195 11 Q C 2.622 178.606 176.000 -0.026 0.000 0.967 11 Q CA 0.786 56.574 55.803 -0.024 0.000 0.829 11 Q CB -0.126 28.601 28.738 -0.019 0.000 0.900 11 Q HN 0.529 nan 8.270 nan 0.000 0.450 12 R N 0.471 120.960 120.500 -0.020 0.000 2.152 12 R HA -0.057 4.283 4.340 0.000 0.000 0.232 12 R C 1.269 177.557 176.300 -0.021 0.000 1.117 12 R CA 0.984 57.073 56.100 -0.019 0.000 0.981 12 R CB 0.076 30.368 30.300 -0.013 0.000 0.870 12 R HN 0.077 nan 8.270 nan 0.000 0.451 13 R N -0.020 120.468 120.500 -0.020 0.000 2.552 13 R HA 0.261 4.601 4.340 0.000 0.000 0.314 13 R C -0.404 175.881 176.300 -0.024 0.000 1.041 13 R CA -0.299 55.790 56.100 -0.018 0.000 1.076 13 R CB 1.189 31.483 30.300 -0.011 0.000 1.290 13 R HN 0.008 nan 8.270 nan 0.000 0.563 14 A N 2.538 125.335 122.820 -0.039 0.000 2.454 14 A HA 0.319 4.639 4.320 0.000 0.000 0.260 14 A C -2.112 175.431 177.584 -0.068 0.000 1.106 14 A CA -1.288 50.713 52.037 -0.060 0.000 0.780 14 A CB 0.082 19.034 19.000 -0.081 0.000 1.044 14 A HN -0.013 nan 8.150 nan 0.000 0.498 15 P HA 0.013 nan 4.420 nan 0.000 0.269 15 P C 1.192 178.453 177.300 -0.064 0.000 1.211 15 P CA -0.282 62.812 63.100 -0.012 0.000 0.781 15 P CB 0.434 32.188 31.700 0.089 0.000 0.877 16 L N 1.326 122.544 121.223 -0.009 0.000 1.978 16 L HA -0.283 4.057 4.340 0.000 0.000 0.218 16 L C 2.553 179.348 176.870 -0.126 0.000 1.075 16 L CA 1.922 56.722 54.840 -0.066 0.000 0.767 16 L CB -1.066 40.982 42.059 -0.019 0.000 0.890 16 L HN 0.677 nan 8.230 nan 0.000 0.434 17 H N -0.364 118.678 119.070 -0.046 0.000 2.518 17 H HA -0.166 4.390 4.556 0.000 0.000 0.292 17 H C 1.408 176.788 175.328 0.085 0.000 1.068 17 H CA 1.487 57.572 56.048 0.063 0.000 1.275 17 H CB -0.307 29.512 29.762 0.096 0.000 1.375 17 H HN 0.526 nan 8.280 nan 0.000 0.563 18 E N 0.385 120.224 120.200 -0.601 0.000 2.479 18 E HA 0.093 4.443 4.350 0.000 0.000 0.193 18 E C 1.797 178.273 176.600 -0.207 0.000 1.049 18 E CA -0.266 55.880 56.400 -0.424 0.000 0.870 18 E CB 0.350 29.777 29.700 -0.456 0.000 0.944 18 E HN 0.441 nan 8.360 nan 0.000 0.492 19 R N -0.334 120.027 120.500 -0.232 0.000 2.276 19 R HA 0.048 4.388 4.340 0.000 0.000 0.196 19 R C 1.548 177.756 176.300 -0.153 0.000 0.961 19 R CA 0.177 56.165 56.100 -0.186 0.000 1.024 19 R CB 0.149 30.330 30.300 -0.198 0.000 0.940 19 R HN 0.257 nan 8.270 nan 0.000 0.480 20 H N 1.803 120.845 119.070 -0.046 0.000 2.387 20 H HA -0.134 4.422 4.556 0.000 0.000 0.299 20 H C 1.739 177.049 175.328 -0.030 0.000 1.099 20 H CA 1.521 57.552 56.048 -0.029 0.000 1.315 20 H CB 0.138 29.890 29.762 -0.017 0.000 1.380 20 H HN 0.277 nan 8.280 nan 0.000 0.513 21 K N 1.044 121.490 120.400 0.077 0.000 2.442 21 K HA -0.097 4.223 4.320 0.000 0.000 0.198 21 K C 1.427 178.032 176.600 0.009 0.000 1.042 21 K CA 1.006 57.312 56.287 0.032 0.000 0.958 21 K CB -0.030 32.477 32.500 0.011 0.000 0.766 21 K HN 0.322 nan 8.250 nan 0.000 0.474 22 Q N 1.155 120.951 119.800 -0.006 0.000 2.403 22 Q HA 0.023 4.363 4.340 0.000 0.000 0.203 22 Q C 0.848 176.845 176.000 -0.004 0.000 0.932 22 Q CA 0.524 56.319 55.803 -0.014 0.000 0.945 22 Q CB 0.750 29.469 28.738 -0.032 0.000 1.045 22 Q HN 0.353 nan 8.270 nan 0.000 0.511 23 V N -2.559 117.361 119.914 0.009 0.000 2.915 23 V HA 0.360 4.480 4.120 0.000 0.000 0.364 23 V C -0.057 176.049 176.094 0.019 0.000 1.354 23 V CA -0.622 61.686 62.300 0.015 0.000 1.213 23 V CB -0.117 31.719 31.823 0.022 0.000 1.268 23 V HN 0.051 nan 8.190 nan 0.000 0.557 24 R N 1.436 121.944 120.500 0.014 0.000 2.457 24 R HA 0.861 5.201 4.340 0.000 0.000 0.284 24 R C -0.110 176.192 176.300 0.003 0.000 1.024 24 R CA 0.398 56.503 56.100 0.008 0.000 1.025 24 R CB 1.835 32.140 30.300 0.007 0.000 1.063 24 R HN 0.568 nan 8.270 nan 0.000 0.493 25 A N 1.263 124.083 122.820 -0.001 0.000 2.435 25 A HA 0.392 4.712 4.320 0.000 0.000 0.304 25 A C -0.383 177.200 177.584 -0.002 0.000 1.064 25 A CA -0.631 51.406 52.037 -0.000 0.000 0.727 25 A CB 1.889 20.889 19.000 -0.001 0.000 1.284 25 A HN 0.577 nan 8.150 nan 0.000 0.415 26 T N 1.287 115.843 114.554 0.003 0.000 2.932 26 T HA 0.417 4.767 4.350 0.000 0.000 0.312 26 T C 0.077 174.780 174.700 0.005 0.000 1.071 26 T CA 0.294 62.397 62.100 0.005 0.000 1.128 26 T CB -0.452 68.421 68.868 0.009 0.000 0.984 26 T HN 0.403 nan 8.240 nan 0.000 0.549 27 L N 3.485 124.713 121.223 0.008 0.000 2.399 27 L HA 0.426 4.766 4.340 0.000 0.000 0.265 27 L C 1.140 178.023 176.870 0.022 0.000 1.089 27 L CA -0.943 53.904 54.840 0.012 0.000 0.802 27 L CB 1.501 43.571 42.059 0.018 0.000 1.180 27 L HN 0.792 nan 8.230 nan 0.000 0.454 28 S N 0.859 116.575 115.700 0.026 0.000 2.596 28 S HA 0.186 4.656 4.470 0.000 0.000 0.260 28 S C 1.127 175.748 174.600 0.035 0.000 1.336 28 S CA -0.076 58.141 58.200 0.028 0.000 0.993 28 S CB 1.115 64.333 63.200 0.030 0.000 0.923 28 S HN 0.711 nan 8.310 nan 0.000 0.567 29 A N 1.031 123.868 122.820 0.029 0.000 1.883 29 A HA -0.133 4.187 4.320 0.000 0.000 0.217 29 A C 1.891 179.496 177.584 0.035 0.000 1.186 29 A CA 1.863 53.917 52.037 0.028 0.000 0.624 29 A CB -1.255 17.757 19.000 0.020 0.000 0.822 29 A HN 0.897 nan 8.150 nan 0.000 0.444 30 D N 0.149 120.571 120.400 0.036 0.000 2.087 30 D HA -0.146 4.494 4.640 0.000 0.000 0.192 30 D C 2.013 178.355 176.300 0.069 0.000 0.993 30 D CA 1.425 55.449 54.000 0.040 0.000 0.828 30 D CB -0.527 40.296 40.800 0.038 0.000 0.968 30 D HN 0.443 nan 8.370 nan 0.000 0.448 31 L N 0.536 121.820 121.223 0.101 0.000 2.081 31 L HA -0.180 4.160 4.340 0.000 0.000 0.212 31 L C 2.660 179.652 176.870 0.203 0.000 1.080 31 L CA 1.157 56.111 54.840 0.190 0.000 0.754 31 L CB -0.331 41.807 42.059 0.132 0.000 0.893 31 L HN -0.008 nan 8.230 nan 0.000 0.433 32 R N -0.158 120.409 120.500 0.111 0.000 2.081 32 R HA -0.202 4.138 4.340 0.000 0.000 0.235 32 R C 2.275 178.624 176.300 0.081 0.000 1.131 32 R CA 1.535 57.690 56.100 0.091 0.000 0.960 32 R CB -0.275 30.056 30.300 0.053 0.000 0.856 32 R HN 0.248 nan 8.270 nan 0.000 0.436 33 E N 1.366 121.597 120.200 0.053 0.000 2.077 33 E HA -0.218 4.132 4.350 0.000 0.000 0.193 33 E C 1.739 178.331 176.600 -0.012 0.000 0.989 33 E CA 1.607 58.018 56.400 0.019 0.000 0.800 33 E CB -0.070 29.634 29.700 0.007 0.000 0.746 33 E HN 0.312 nan 8.360 nan 0.000 0.452 34 E N -1.547 118.639 120.200 -0.023 0.000 2.110 34 E HA -0.175 4.175 4.350 0.000 0.000 0.193 34 E C 0.707 177.080 176.600 -0.378 0.000 0.988 34 E CA 1.107 57.380 56.400 -0.213 0.000 0.804 34 E CB -0.031 29.506 29.700 -0.271 0.000 0.745 34 E HN 0.442 nan 8.360 nan 0.000 0.458 35 Y N -1.383 118.916 120.300 -0.000 0.000 2.557 35 Y HA 0.334 4.884 4.550 0.000 0.000 0.247 35 Y C 1.021 176.920 175.900 -0.001 0.000 1.164 35 Y CA 0.132 58.231 58.100 -0.001 0.000 1.218 35 Y CB 1.304 39.763 38.460 -0.002 0.000 1.210 35 Y HN 0.113 nan 8.280 nan 0.000 0.529 36 G N 1.162 110.027 108.800 0.107 0.000 2.283 36 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 36 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 36 G C -0.171 174.770 174.900 0.070 0.000 1.029 36 G CA 0.264 45.405 45.100 0.067 0.000 0.840 36 G HN 0.437 nan 8.290 nan 0.000 0.505 37 Q N -2.041 117.810 119.800 0.085 0.000 2.423 37 Q HA 0.604 4.944 4.340 0.000 0.000 0.278 37 Q C 0.941 176.968 176.000 0.045 0.000 1.097 37 Q CA -0.953 54.883 55.803 0.056 0.000 0.809 37 Q CB 1.637 30.404 28.738 0.048 0.000 1.391 37 Q HN 0.184 nan 8.270 nan 0.000 0.428 38 R N 0.787 121.304 120.500 0.028 0.000 2.156 38 R HA 0.074 4.414 4.340 0.000 0.000 0.207 38 R C 0.041 176.350 176.300 0.016 0.000 1.040 38 R CA 0.927 57.040 56.100 0.023 0.000 1.013 38 R CB 0.481 30.791 30.300 0.017 0.000 0.931 38 R HN 0.726 nan 8.270 nan 0.000 0.465 39 N N -0.917 117.788 118.700 0.008 0.000 2.902 39 N HA 0.360 5.100 4.740 0.000 0.000 0.268 39 N C -1.662 173.837 175.510 -0.019 0.000 1.450 39 N CA -0.756 52.293 53.050 -0.003 0.000 0.819 39 N CB 2.184 40.670 38.487 -0.000 0.000 1.540 39 N HN -0.084 nan 8.380 nan 0.000 0.545 40 V N -0.521 119.377 119.914 -0.026 0.000 3.204 40 V HA 0.371 4.491 4.120 0.000 0.000 0.298 40 V C -1.133 174.943 176.094 -0.030 0.000 1.328 40 V CA -0.939 61.334 62.300 -0.045 0.000 1.035 40 V CB 2.557 34.331 31.823 -0.082 0.000 1.095 40 V HN 0.789 nan 8.190 nan 0.000 0.442 41 R N 3.287 123.767 120.500 -0.032 0.000 2.291 41 R HA 0.452 4.792 4.340 0.000 0.000 0.333 41 R C -0.817 175.475 176.300 -0.013 0.000 1.082 41 R CA -0.287 55.807 56.100 -0.010 0.000 0.948 41 R CB 0.579 30.877 30.300 -0.004 0.000 1.009 41 R HN 0.641 nan 8.270 nan 0.000 0.460 42 V N 5.541 125.453 119.914 -0.004 0.000 2.625 42 V HA -0.128 3.992 4.120 0.000 0.000 0.305 42 V C 0.637 176.730 176.094 -0.002 0.000 1.055 42 V CA 0.797 63.093 62.300 -0.006 0.000 1.209 42 V CB -0.012 31.812 31.823 0.001 0.000 0.877 42 V HN 0.823 nan 8.190 nan 0.000 0.489 43 N N 3.047 121.740 118.700 -0.013 0.000 2.384 43 N HA 0.444 5.184 4.740 0.000 0.000 0.301 43 N C 0.842 176.347 175.510 -0.010 0.000 1.133 43 N CA -0.107 52.936 53.050 -0.011 0.000 0.853 43 N CB 2.064 40.537 38.487 -0.023 0.000 1.241 43 N HN 0.681 nan 8.380 nan 0.000 0.502 44 A N 0.815 123.630 122.820 -0.009 0.000 2.272 44 A HA -0.005 4.315 4.320 0.000 0.000 0.213 44 A C 1.454 179.032 177.584 -0.011 0.000 1.183 44 A CA 1.610 53.640 52.037 -0.012 0.000 0.719 44 A CB -0.580 18.410 19.000 -0.016 0.000 0.771 44 A HN 0.756 nan 8.150 nan 0.000 0.484 45 G N -1.243 107.550 108.800 -0.012 0.000 2.728 45 G HA2 0.152 4.112 3.960 0.000 0.000 0.203 45 G HA3 0.152 4.112 3.960 0.000 0.000 0.203 45 G C 0.118 175.012 174.900 -0.010 0.000 1.073 45 G CA 0.109 45.203 45.100 -0.011 0.000 0.778 45 G HN 0.403 nan 8.290 nan 0.000 0.553 46 D N 1.016 121.408 120.400 -0.014 0.000 2.319 46 D HA 0.241 4.881 4.640 0.000 0.000 0.235 46 D C 0.025 176.320 176.300 -0.007 0.000 1.304 46 D CA 0.878 54.869 54.000 -0.015 0.000 0.894 46 D CB 0.371 41.158 40.800 -0.021 0.000 1.183 46 D HN -0.026 nan 8.370 nan 0.000 0.472 47 T N -0.185 114.366 114.554 -0.005 0.000 2.876 47 T HA 0.581 4.932 4.350 0.000 0.000 0.289 47 T C -0.395 174.306 174.700 0.001 0.000 1.014 47 T CA -0.631 61.469 62.100 0.000 0.000 0.986 47 T CB 1.638 70.509 68.868 0.004 0.000 1.021 47 T HN 0.084 nan 8.240 nan 0.000 0.458 48 V N 2.251 122.166 119.914 0.003 0.000 3.114 48 V HA 0.558 4.678 4.120 0.000 0.000 0.308 48 V C -0.957 175.142 176.094 0.009 0.000 1.168 48 V CA -1.252 61.050 62.300 0.004 0.000 1.015 48 V CB 2.410 34.234 31.823 0.001 0.000 1.050 48 V HN 0.996 nan 8.190 nan 0.000 0.433 49 E N 1.167 121.375 120.200 0.013 0.000 2.187 49 E HA 0.698 5.048 4.350 0.000 0.000 0.268 49 E C -1.383 175.232 176.600 0.025 0.000 0.896 49 E CA -0.821 55.592 56.400 0.021 0.000 0.766 49 E CB 2.200 31.913 29.700 0.021 0.000 1.142 49 E HN 0.294 nan 8.360 nan 0.000 0.408 50 V N 4.735 124.671 119.914 0.037 0.000 2.455 50 V HA 0.033 4.153 4.120 0.000 0.000 0.273 50 V C 0.730 176.853 176.094 0.049 0.000 1.045 50 V CA -0.107 62.222 62.300 0.049 0.000 0.976 50 V CB 0.405 32.281 31.823 0.087 0.000 0.993 50 V HN 0.754 nan 8.190 nan 0.000 0.475 51 L N 4.619 125.865 121.223 0.039 0.000 2.693 51 L HA 0.339 4.679 4.340 0.000 0.000 0.235 51 L C 1.710 178.600 176.870 0.033 0.000 1.127 51 L CA 0.066 54.925 54.840 0.032 0.000 0.914 51 L CB -0.058 42.015 42.059 0.023 0.000 1.193 51 L HN 0.577 nan 8.230 nan 0.000 0.502 52 R N -0.453 120.073 120.500 0.044 0.000 3.350 52 R HA 0.269 4.609 4.340 0.000 0.000 0.148 52 R C 1.162 177.491 176.300 0.049 0.000 0.732 52 R CA 0.743 56.866 56.100 0.039 0.000 1.152 52 R CB -0.500 29.819 30.300 0.031 0.000 1.613 52 R HN 0.187 nan 8.270 nan 0.000 0.529 53 G N 1.441 110.291 108.800 0.082 0.000 2.393 53 G HA2 -0.106 3.854 3.960 0.000 0.000 0.268 53 G HA3 -0.106 3.854 3.960 0.000 0.000 0.268 53 G C 0.295 175.227 174.900 0.054 0.000 1.472 53 G CA 0.159 45.319 45.100 0.100 0.000 1.059 53 G HN 0.094 nan 8.290 nan 0.000 0.555 54 D N -0.685 119.718 120.400 0.005 0.000 2.363 54 D HA 0.035 4.675 4.640 0.000 0.000 0.220 54 D C 1.221 177.295 176.300 -0.376 0.000 0.994 54 D CA 0.556 54.427 54.000 -0.215 0.000 0.890 54 D CB 0.070 40.659 40.800 -0.351 0.000 0.906 54 D HN 0.233 nan 8.370 nan 0.000 0.530 55 F N 0.596 120.541 119.950 -0.010 0.000 2.639 55 F HA 0.335 4.862 4.527 0.000 0.000 0.302 55 F C 1.083 176.880 175.800 -0.006 0.000 1.097 55 F CA -0.677 57.318 58.000 -0.009 0.000 1.294 55 F CB -0.042 38.951 39.000 -0.012 0.000 1.027 55 F HN -0.244 nan 8.300 nan 0.000 0.550 56 A N 0.465 123.351 122.820 0.109 0.000 2.546 56 A HA 0.400 4.720 4.320 0.000 0.000 0.243 56 A C 1.450 179.067 177.584 0.054 0.000 1.063 56 A CA 0.882 52.961 52.037 0.071 0.000 0.757 56 A CB -0.659 18.362 19.000 0.036 0.000 0.991 56 A HN 1.037 nan 8.150 nan 0.000 0.503 57 G N 1.597 110.428 108.800 0.052 0.000 2.130 57 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 57 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 57 G C -0.265 174.665 174.900 0.050 0.000 0.999 57 G CA 0.278 45.402 45.100 0.040 0.000 0.686 57 G HN 0.871 nan 8.290 nan 0.000 0.515 58 E N -0.180 120.061 120.200 0.068 0.000 2.266 58 E HA 0.539 4.889 4.350 0.000 0.000 0.268 58 E C -0.567 176.062 176.600 0.049 0.000 0.879 58 E CA -0.706 55.736 56.400 0.070 0.000 0.762 58 E CB 1.968 31.739 29.700 0.118 0.000 1.199 58 E HN 0.391 nan 8.360 nan 0.000 0.422 59 E N 0.356 120.577 120.200 0.036 0.000 2.277 59 E HA 0.722 5.072 4.350 0.000 0.000 0.266 59 E C -0.563 176.047 176.600 0.017 0.000 0.901 59 E CA -0.860 55.554 56.400 0.023 0.000 0.782 59 E CB 2.313 32.025 29.700 0.020 0.000 1.228 59 E HN 0.619 nan 8.360 nan 0.000 0.424 60 G N 0.975 109.780 108.800 0.009 0.000 2.495 60 G HA2 0.175 4.135 3.960 0.000 0.000 0.294 60 G HA3 0.175 4.135 3.960 0.000 0.000 0.294 60 G C -1.587 173.314 174.900 0.001 0.000 1.397 60 G CA -0.776 44.326 45.100 0.004 0.000 0.790 60 G HN 0.473 nan 8.290 nan 0.000 0.486 61 E N -0.351 119.849 120.200 0.001 0.000 2.283 61 E HA 0.468 4.818 4.350 0.000 0.000 0.278 61 E C -0.220 176.380 176.600 0.000 0.000 1.027 61 E CA -0.577 55.823 56.400 0.000 0.000 0.843 61 E CB 1.423 31.124 29.700 0.002 0.000 1.062 61 E HN 0.228 nan 8.360 nan 0.000 0.401 62 V N 6.953 126.868 119.914 0.000 0.000 2.415 62 V HA -0.017 4.103 4.120 0.000 0.000 0.267 62 V C 1.109 177.206 176.094 0.006 0.000 1.042 62 V CA -0.143 62.160 62.300 0.005 0.000 1.000 62 V CB 0.485 32.310 31.823 0.002 0.000 1.015 62 V HN 0.755 nan 8.190 nan 0.000 0.478 63 I N 3.301 123.882 120.570 0.018 0.000 3.226 63 I HA 0.135 4.305 4.170 0.000 0.000 0.277 63 I C 0.849 176.953 176.117 -0.022 0.000 1.243 63 I CA 0.817 62.122 61.300 0.008 0.000 1.459 63 I CB -0.959 37.057 38.000 0.026 0.000 1.093 63 I HN 0.788 nan 8.210 nan 0.000 0.453 64 N N -0.528 118.155 118.700 -0.029 0.000 2.745 64 N HA 0.382 5.122 4.740 0.000 0.000 0.256 64 N C -1.722 173.741 175.510 -0.078 0.000 1.268 64 N CA -0.334 52.647 53.050 -0.115 0.000 0.887 64 N CB 2.098 40.386 38.487 -0.332 0.000 1.575 64 N HN -0.268 nan 8.380 nan 0.000 0.496 65 V N 2.002 121.868 119.914 -0.080 0.000 2.445 65 V HA 0.301 4.421 4.120 0.000 0.000 0.283 65 V C -1.174 174.890 176.094 -0.049 0.000 1.014 65 V CA -0.686 61.593 62.300 -0.035 0.000 0.852 65 V CB 1.190 33.009 31.823 -0.007 0.000 1.021 65 V HN 0.736 nan 8.190 nan 0.000 0.435 66 D N 4.149 124.522 120.400 -0.045 0.000 2.393 66 D HA 0.301 4.941 4.640 0.000 0.000 0.232 66 D C 0.984 177.263 176.300 -0.034 0.000 1.192 66 D CA -0.048 53.925 54.000 -0.044 0.000 0.882 66 D CB 1.392 42.175 40.800 -0.029 0.000 1.038 66 D HN 0.416 nan 8.370 nan 0.000 0.499 67 L N 2.658 123.850 121.223 -0.052 0.000 2.156 67 L HA -0.092 4.248 4.340 0.000 0.000 0.208 67 L C 1.780 178.610 176.870 -0.066 0.000 1.095 67 L CA 0.643 55.437 54.840 -0.077 0.000 0.770 67 L CB -0.119 41.862 42.059 -0.131 0.000 0.914 67 L HN 0.399 nan 8.230 nan 0.000 0.439 68 D N 0.822 121.192 120.400 -0.050 0.000 2.104 68 D HA -0.211 4.429 4.640 0.000 0.000 0.194 68 D C 1.788 178.072 176.300 -0.028 0.000 0.994 68 D CA 1.565 55.543 54.000 -0.038 0.000 0.830 68 D CB 0.172 40.955 40.800 -0.028 0.000 0.959 68 D HN 0.137 nan 8.370 nan 0.000 0.452 69 K N -0.736 119.653 120.400 -0.018 0.000 2.358 69 K HA 0.465 4.785 4.320 0.000 0.000 0.197 69 K C 0.275 176.871 176.600 -0.007 0.000 1.025 69 K CA 0.448 56.731 56.287 -0.007 0.000 1.104 69 K CB 0.765 33.270 32.500 0.008 0.000 0.855 69 K HN 0.128 nan 8.250 nan 0.000 0.531 70 A N 1.000 123.810 122.820 -0.017 0.000 2.560 70 A HA -0.149 4.171 4.320 0.000 0.000 0.299 70 A C -0.123 177.462 177.584 0.002 0.000 1.484 70 A CA 0.575 52.603 52.037 -0.016 0.000 0.749 70 A CB -1.956 17.032 19.000 -0.021 0.000 1.072 70 A HN 0.088 nan 8.150 nan 0.000 0.426 71 V N 0.587 120.511 119.914 0.017 0.000 3.159 71 V HA 0.833 4.953 4.120 0.000 0.000 0.308 71 V C 0.194 176.330 176.094 0.070 0.000 1.190 71 V CA -0.187 62.136 62.300 0.037 0.000 1.037 71 V CB 2.354 34.205 31.823 0.047 0.000 1.060 71 V HN 1.126 nan 8.190 nan 0.000 0.437 72 I N -0.735 119.884 120.570 0.083 0.000 2.785 72 I HA 0.754 4.924 4.170 0.000 0.000 0.302 72 I C -1.221 175.013 176.117 0.195 0.000 1.069 72 I CA -0.649 60.722 61.300 0.119 0.000 1.045 72 I CB 2.402 40.430 38.000 0.047 0.000 1.236 72 I HN 0.580 nan 8.210 nan 0.000 0.429 73 H N 3.864 122.904 119.070 -0.051 0.000 2.459 73 H HA 0.699 5.255 4.556 0.000 0.000 0.332 73 H C -0.780 174.508 175.328 -0.067 0.000 1.094 73 H CA -0.709 55.299 56.048 -0.066 0.000 1.224 73 H CB 2.060 31.790 29.762 -0.053 0.000 1.449 73 H HN 0.436 nan 8.280 nan 0.000 0.484 74 V N 2.828 122.735 119.914 -0.012 0.000 2.540 74 V HA 0.117 4.237 4.120 0.000 0.000 0.302 74 V C 0.323 176.388 176.094 -0.048 0.000 1.035 74 V CA -1.075 61.207 62.300 -0.031 0.000 0.873 74 V CB 1.869 33.656 31.823 -0.060 0.000 0.992 74 V HN 0.797 nan 8.190 nan 0.000 0.428 75 E N 3.539 123.727 120.200 -0.019 0.000 2.568 75 E HA -0.102 4.248 4.350 0.000 0.000 0.262 75 E C 0.423 177.005 176.600 -0.030 0.000 0.961 75 E CA 0.947 57.338 56.400 -0.016 0.000 0.945 75 E CB 0.172 29.870 29.700 -0.003 0.000 0.924 75 E HN 0.764 nan 8.360 nan 0.000 0.467 76 D N 1.183 121.567 120.400 -0.026 0.000 2.758 76 D HA -0.192 4.448 4.640 0.000 0.000 0.191 76 D C -0.429 175.844 176.300 -0.044 0.000 1.036 76 D CA 1.052 55.044 54.000 -0.013 0.000 1.030 76 D CB -0.898 39.911 40.800 0.015 0.000 1.109 76 D HN 0.240 nan 8.370 nan 0.000 0.430 77 V N 2.193 122.013 119.914 -0.157 0.000 2.276 77 V HA 0.338 4.458 4.120 0.000 0.000 0.249 77 V C 0.966 176.797 176.094 -0.438 0.000 1.160 77 V CA 0.873 62.907 62.300 -0.442 0.000 1.042 77 V CB 0.636 32.130 31.823 -0.549 0.000 1.224 77 V HN 0.344 nan 8.190 nan 0.000 0.496 78 T N 2.615 117.031 114.554 -0.230 0.000 2.831 78 T HA 0.832 5.182 4.350 0.000 0.000 0.287 78 T C -0.842 173.886 174.700 0.048 0.000 1.070 78 T CA -0.887 61.147 62.100 -0.109 0.000 1.010 78 T CB 2.011 70.857 68.868 -0.037 0.000 1.264 78 T HN 0.164 nan 8.240 nan 0.000 0.532 79 L N 0.423 121.665 121.223 0.032 0.000 2.370 79 L HA 0.589 4.929 4.340 0.000 0.000 0.266 79 L C -0.366 176.528 176.870 0.041 0.000 1.002 79 L CA -0.959 53.924 54.840 0.073 0.000 0.818 79 L CB 2.295 44.386 42.059 0.053 0.000 1.325 79 L HN 0.855 nan 8.230 nan 0.000 0.418 80 E N 3.320 123.546 120.200 0.043 0.000 2.081 80 E HA 0.239 4.589 4.350 0.000 0.000 0.281 80 E C -0.644 175.968 176.600 0.020 0.000 0.986 80 E CA -0.564 55.852 56.400 0.028 0.000 0.796 80 E CB 0.870 30.587 29.700 0.027 0.000 1.085 80 E HN 0.355 nan 8.360 nan 0.000 0.398 81 K N 2.016 122.425 120.400 0.015 0.000 2.188 81 K HA 0.026 4.346 4.320 0.000 0.000 0.246 81 K C 1.102 177.708 176.600 0.011 0.000 1.026 81 K CA 0.366 56.660 56.287 0.012 0.000 0.871 81 K CB 0.395 32.901 32.500 0.010 0.000 1.042 81 K HN 0.534 nan 8.250 nan 0.000 0.509 82 T N 0.820 115.379 114.554 0.009 0.000 2.821 82 T HA -0.137 4.213 4.350 0.000 0.000 0.267 82 T C 1.144 175.848 174.700 0.007 0.000 1.046 82 T CA 1.783 63.887 62.100 0.007 0.000 1.139 82 T CB -0.361 68.511 68.868 0.006 0.000 0.871 82 T HN 0.716 nan 8.240 nan 0.000 0.454 83 D N 0.616 121.020 120.400 0.007 0.000 2.378 83 D HA 0.220 4.860 4.640 0.000 0.000 0.227 83 D C 1.558 177.862 176.300 0.007 0.000 1.012 83 D CA 0.799 54.803 54.000 0.006 0.000 0.905 83 D CB -0.570 40.234 40.800 0.006 0.000 0.895 83 D HN 0.458 nan 8.370 nan 0.000 0.532 84 G N 0.107 108.912 108.800 0.008 0.000 2.254 84 G HA2 -0.326 3.634 3.960 0.000 0.000 0.225 84 G HA3 -0.326 3.634 3.960 0.000 0.000 0.225 84 G C 0.130 175.036 174.900 0.011 0.000 1.003 84 G CA 0.068 45.174 45.100 0.009 0.000 0.622 84 G HN 0.671 nan 8.290 nan 0.000 0.507 85 E N 1.200 121.406 120.200 0.010 0.000 2.415 85 E HA 0.363 4.713 4.350 0.000 0.000 0.262 85 E C -0.169 176.438 176.600 0.012 0.000 1.038 85 E CA 0.146 56.552 56.400 0.010 0.000 0.921 85 E CB 0.358 30.063 29.700 0.010 0.000 0.950 85 E HN 0.405 nan 8.360 nan 0.000 0.438 86 E N 3.293 123.501 120.200 0.012 0.000 2.113 86 E HA 0.290 4.640 4.350 0.000 0.000 0.273 86 E C -0.891 175.713 176.600 0.006 0.000 0.924 86 E CA -0.858 55.550 56.400 0.013 0.000 0.764 86 E CB 1.367 31.076 29.700 0.016 0.000 1.104 86 E HN 0.432 nan 8.360 nan 0.000 0.406 87 V N 2.012 121.926 119.914 -0.001 0.000 2.881 87 V HA 0.742 4.862 4.120 0.000 0.000 0.316 87 V C -2.517 173.545 176.094 -0.054 0.000 1.070 87 V CA -2.546 59.746 62.300 -0.012 0.000 0.976 87 V CB 1.467 33.286 31.823 -0.007 0.000 1.038 87 V HN 0.579 nan 8.190 nan 0.000 0.446 88 P HA 0.324 nan 4.420 nan 0.000 0.278 88 P C -1.158 175.958 177.300 -0.307 0.000 1.238 88 P CA -0.325 62.641 63.100 -0.224 0.000 0.794 88 P CB 1.053 32.590 31.700 -0.271 0.000 0.955 89 R N 3.837 124.132 120.500 -0.342 0.000 2.239 89 R HA 0.468 4.808 4.340 0.000 0.000 0.332 89 R C -2.536 173.556 176.300 -0.347 0.000 0.988 89 R CA -2.226 53.702 56.100 -0.287 0.000 0.859 89 R CB -0.383 29.772 30.300 -0.241 0.000 1.148 89 R HN 0.261 nan 8.270 nan 0.000 0.482 90 P HA -0.054 nan 4.420 nan 0.000 0.264 90 P C -0.906 176.317 177.300 -0.130 0.000 1.179 90 P CA 0.377 63.341 63.100 -0.226 0.000 0.763 90 P CB 0.494 32.129 31.700 -0.109 0.000 0.806 91 L N 1.983 123.156 121.223 -0.083 0.000 2.341 91 L HA 0.463 4.803 4.340 0.000 0.000 0.267 91 L C 0.258 177.119 176.870 -0.015 0.000 1.009 91 L CA -0.914 53.895 54.840 -0.051 0.000 0.819 91 L CB 1.902 43.923 42.059 -0.063 0.000 1.323 91 L HN 0.279 nan 8.230 nan 0.000 0.425 92 D N 0.518 120.915 120.400 -0.005 0.000 2.249 92 D HA 0.066 4.706 4.640 0.000 0.000 0.246 92 D C 1.133 177.435 176.300 0.003 0.000 1.114 92 D CA -0.142 53.859 54.000 0.002 0.000 0.854 92 D CB 2.079 42.881 40.800 0.004 0.000 1.132 92 D HN 0.732 nan 8.370 nan 0.000 0.461 93 T N 0.355 114.911 114.554 0.004 0.000 2.897 93 T HA -0.206 4.144 4.350 0.000 0.000 0.271 93 T C 1.808 176.511 174.700 0.005 0.000 1.084 93 T CA 1.559 63.662 62.100 0.004 0.000 1.123 93 T CB -0.072 68.799 68.868 0.005 0.000 0.865 93 T HN 0.252 nan 8.240 nan 0.000 0.496 94 S N 1.849 117.552 115.700 0.006 0.000 2.419 94 S HA -0.095 4.375 4.470 0.000 0.000 0.235 94 S C 1.586 176.192 174.600 0.010 0.000 1.019 94 S CA 1.025 59.229 58.200 0.007 0.000 0.982 94 S CB -0.649 62.554 63.200 0.006 0.000 0.789 94 S HN 0.632 nan 8.310 nan 0.000 0.490 95 N N 0.579 119.286 118.700 0.012 0.000 2.268 95 N HA 0.249 4.989 4.740 0.000 0.000 0.204 95 N C -0.424 175.097 175.510 0.018 0.000 1.124 95 N CA 0.074 53.135 53.050 0.017 0.000 0.838 95 N CB 0.953 39.454 38.487 0.023 0.000 0.994 95 N HN 0.217 nan 8.380 nan 0.000 0.489 96 V N 0.288 120.210 119.914 0.012 0.000 3.113 96 V HA 0.511 4.631 4.120 0.000 0.000 0.316 96 V C -0.559 175.540 176.094 0.010 0.000 1.125 96 V CA -0.919 61.388 62.300 0.011 0.000 1.026 96 V CB 3.239 35.065 31.823 0.005 0.000 1.080 96 V HN 0.037 nan 8.190 nan 0.000 0.444 97 R N 1.949 122.455 120.500 0.010 0.000 2.533 97 R HA 0.544 4.884 4.340 0.000 0.000 0.288 97 R C -1.983 174.321 176.300 0.006 0.000 1.039 97 R CA -0.479 55.626 56.100 0.009 0.000 0.909 97 R CB 1.984 32.291 30.300 0.012 0.000 1.195 97 R HN 0.499 nan 8.270 nan 0.000 0.438 98 V N 4.411 124.326 119.914 0.002 0.000 2.446 98 V HA 0.060 4.180 4.120 0.000 0.000 0.276 98 V C 1.504 177.601 176.094 0.005 0.000 1.030 98 V CA 0.499 62.797 62.300 -0.002 0.000 1.033 98 V CB 0.934 32.747 31.823 -0.016 0.000 0.993 98 V HN 0.993 nan 8.190 nan 0.000 0.477 99 T N -0.624 113.935 114.554 0.008 0.000 3.022 99 T HA 0.147 4.497 4.350 0.000 0.000 0.250 99 T C 0.323 175.034 174.700 0.019 0.000 1.060 99 T CA 0.176 62.285 62.100 0.016 0.000 1.013 99 T CB 0.319 69.197 68.868 0.016 0.000 0.982 99 T HN 0.657 nan 8.240 nan 0.000 0.508 100 D N 0.271 120.678 120.400 0.011 0.000 2.804 100 D HA 0.269 4.909 4.640 0.000 0.000 0.209 100 D C -1.048 175.250 176.300 -0.002 0.000 1.314 100 D CA -0.436 53.572 54.000 0.013 0.000 0.894 100 D CB 1.783 42.592 40.800 0.016 0.000 1.615 100 D HN 0.185 nan 8.370 nan 0.000 0.571 101 L N 1.894 123.111 121.223 -0.010 0.000 2.421 101 L HA 0.359 4.699 4.340 0.000 0.000 0.263 101 L C 0.627 177.484 176.870 -0.021 0.000 1.122 101 L CA -0.546 54.271 54.840 -0.037 0.000 0.804 101 L CB 0.873 42.875 42.059 -0.094 0.000 1.150 101 L HN 0.341 nan 8.230 nan 0.000 0.457 102 D N 2.226 122.607 120.400 -0.031 0.000 2.477 102 D HA 0.222 4.862 4.640 0.000 0.000 0.239 102 D C -0.071 176.214 176.300 -0.025 0.000 1.102 102 D CA -0.281 53.707 54.000 -0.019 0.000 0.901 102 D CB 0.905 41.695 40.800 -0.017 0.000 1.026 102 D HN 0.383 nan 8.370 nan 0.000 0.515 103 L N 2.961 124.176 121.223 -0.014 0.000 2.783 103 L HA 0.231 4.571 4.340 0.000 0.000 0.236 103 L C 1.554 178.423 176.870 -0.002 0.000 1.225 103 L CA -0.147 54.687 54.840 -0.011 0.000 1.026 103 L CB -0.016 42.050 42.059 0.011 0.000 1.314 103 L HN 0.242 nan 8.230 nan 0.000 0.489 104 E N 0.412 120.609 120.200 -0.005 0.000 2.510 104 E HA -0.151 4.199 4.350 0.000 0.000 0.202 104 E C 0.111 176.708 176.600 -0.005 0.000 1.072 104 E CA 0.512 56.911 56.400 -0.003 0.000 0.883 104 E CB 0.060 29.758 29.700 -0.004 0.000 0.818 104 E HN 0.355 nan 8.360 nan 0.000 0.548 105 D N 0.023 120.417 120.400 -0.009 0.000 2.425 105 D HA 0.060 4.700 4.640 0.000 0.000 0.240 105 D C 0.394 176.689 176.300 -0.009 0.000 1.080 105 D CA -0.273 53.720 54.000 -0.011 0.000 0.836 105 D CB 1.060 41.849 40.800 -0.019 0.000 1.125 105 D HN -0.141 nan 8.370 nan 0.000 0.525 106 E N 2.284 122.481 120.200 -0.004 0.000 2.118 106 E HA -0.225 4.125 4.350 0.000 0.000 0.195 106 E C 1.275 177.873 176.600 -0.002 0.000 0.992 106 E CA 1.094 57.495 56.400 0.001 0.000 0.804 106 E CB 0.238 29.939 29.700 0.002 0.000 0.741 106 E HN 0.477 nan 8.360 nan 0.000 0.458 107 K N 0.575 120.969 120.400 -0.010 0.000 2.026 107 K HA -0.133 4.187 4.320 0.000 0.000 0.208 107 K C 2.298 178.885 176.600 -0.021 0.000 1.048 107 K CA 0.950 57.229 56.287 -0.015 0.000 0.929 107 K CB -0.078 32.410 32.500 -0.020 0.000 0.713 107 K HN -0.020 nan 8.250 nan 0.000 0.439 108 R N 1.339 121.821 120.500 -0.030 0.000 2.073 108 R HA -0.191 4.149 4.340 0.000 0.000 0.234 108 R C 2.195 178.473 176.300 -0.036 0.000 1.134 108 R CA 1.864 57.937 56.100 -0.046 0.000 0.952 108 R CB -0.115 30.152 30.300 -0.056 0.000 0.850 108 R HN 0.242 nan 8.270 nan 0.000 0.433 109 E N -0.177 120.014 120.200 -0.016 0.000 2.097 109 E HA -0.225 4.125 4.350 0.000 0.000 0.196 109 E C 1.731 178.357 176.600 0.043 0.000 1.000 109 E CA 1.435 57.846 56.400 0.019 0.000 0.804 109 E CB -0.119 29.603 29.700 0.036 0.000 0.740 109 E HN 0.469 nan 8.360 nan 0.000 0.454 110 A N 1.103 123.938 122.820 0.024 0.000 1.877 110 A HA -0.178 4.142 4.320 0.000 0.000 0.216 110 A C 2.204 179.804 177.584 0.027 0.000 1.186 110 A CA 1.506 53.559 52.037 0.027 0.000 0.620 110 A CB -0.479 18.529 19.000 0.012 0.000 0.822 110 A HN 0.183 nan 8.150 nan 0.000 0.443 111 R N -0.713 119.791 120.500 0.007 0.000 2.070 111 R HA -0.068 4.272 4.340 0.000 0.000 0.233 111 R C 2.186 178.496 176.300 0.016 0.000 1.137 111 R CA 1.534 57.634 56.100 0.000 0.000 0.945 111 R CB -0.577 29.708 30.300 -0.025 0.000 0.845 111 R HN 0.525 nan 8.270 nan 0.000 0.430 112 L N 0.624 121.847 121.223 -0.000 0.000 1.971 112 L HA -0.256 4.084 4.340 0.000 0.000 0.215 112 L C 2.313 179.301 176.870 0.197 0.000 1.072 112 L CA 1.713 56.558 54.840 0.008 0.000 0.758 112 L CB -0.460 41.480 42.059 -0.197 0.000 0.889 112 L HN 0.305 nan 8.230 nan 0.000 0.433 113 E N -0.258 120.084 120.200 0.237 0.000 2.153 113 E HA -0.110 4.240 4.350 0.000 0.000 0.194 113 E C 1.104 177.763 176.600 0.099 0.000 0.988 113 E CA 0.672 57.193 56.400 0.202 0.000 0.811 113 E CB 0.013 29.798 29.700 0.142 0.000 0.746 113 E HN 0.512 nan 8.360 nan 0.000 0.466 114 S N 0.717 116.459 115.700 0.070 0.000 2.569 114 S HA -0.077 4.393 4.470 0.000 0.000 0.274 114 S C 0.970 175.595 174.600 0.043 0.000 1.353 114 S CA 0.107 58.332 58.200 0.042 0.000 1.023 114 S CB 1.173 64.390 63.200 0.028 0.000 0.876 114 S HN 0.320 nan 8.310 nan 0.000 0.540 115 E N 0.757 120.975 120.200 0.029 0.000 2.065 115 E HA -0.027 4.323 4.350 0.000 0.000 0.191 115 E C 1.026 177.639 176.600 0.022 0.000 0.960 115 E CA 0.280 56.695 56.400 0.026 0.000 0.824 115 E CB -0.569 29.141 29.700 0.017 0.000 0.793 115 E HN 0.628 nan 8.360 nan 0.000 0.459 116 D N 1.180 121.590 120.400 0.017 0.000 2.158 116 D HA -0.123 4.518 4.640 0.000 0.000 0.197 116 D C 0.216 176.525 176.300 0.014 0.000 0.995 116 D CA 1.254 55.262 54.000 0.014 0.000 0.846 116 D CB -0.054 40.752 40.800 0.011 0.000 0.941 116 D HN 0.222 nan 8.370 nan 0.000 0.456 117 D N -0.646 119.763 120.400 0.015 0.000 2.340 117 D HA 0.268 4.908 4.640 0.000 0.000 0.243 117 D C -0.479 175.830 176.300 0.014 0.000 0.988 117 D CA -0.330 53.677 54.000 0.012 0.000 0.959 117 D CB 2.047 42.852 40.800 0.007 0.000 1.226 117 D HN -0.023 nan 8.370 nan 0.000 0.509 118 S N -0.212 115.492 115.700 0.007 0.000 2.600 118 S HA 0.896 5.366 4.470 0.000 0.000 0.300 118 S C -0.477 174.113 174.600 -0.016 0.000 1.087 118 S CA -0.810 57.392 58.200 0.003 0.000 0.965 118 S CB 1.930 65.134 63.200 0.006 0.000 1.089 118 S HN 0.537 nan 8.310 nan 0.000 0.496 119 A N 0.000 122.800 122.820 -0.033 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 119 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486