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 1yj9_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 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 K N -0.307 120.092 120.400 -0.002 0.000 2.367 2 K HA 0.262 4.582 4.320 0.000 0.000 0.194 2 K C -0.021 176.578 176.600 -0.002 0.000 1.027 2 K CA -0.240 56.047 56.287 -0.002 0.000 1.075 2 K CB -0.089 32.411 32.500 -0.001 0.000 0.845 2 K HN 0.584 nan 8.250 nan 0.000 0.529 3 Q N 1.908 121.706 119.800 -0.002 0.000 2.307 3 Q HA 0.111 4.451 4.340 0.000 0.000 0.259 3 Q C -2.106 173.892 176.000 -0.003 0.000 0.998 3 Q CA -1.940 53.861 55.803 -0.002 0.000 0.923 3 Q CB 1.132 29.869 28.738 -0.002 0.000 1.196 3 Q HN -0.037 nan 8.270 nan 0.000 0.416 4 P HA -0.248 nan 4.420 nan 0.000 0.216 4 P C 0.491 177.788 177.300 -0.004 0.000 1.154 4 P CA 1.384 64.482 63.100 -0.004 0.000 0.865 4 P CB 0.323 32.021 31.700 -0.003 0.000 0.789 5 D N -0.771 119.627 120.400 -0.004 0.000 2.103 5 D HA -0.184 4.456 4.640 0.000 0.000 0.190 5 D C 1.889 178.186 176.300 -0.005 0.000 0.997 5 D CA 1.365 55.362 54.000 -0.004 0.000 0.833 5 D CB -0.289 40.509 40.800 -0.003 0.000 0.961 5 D HN 0.119 nan 8.370 nan 0.000 0.447 6 K N -0.016 120.382 120.400 -0.005 0.000 2.057 6 K HA -0.148 4.172 4.320 0.000 0.000 0.207 6 K C 2.248 178.844 176.600 -0.007 0.000 1.049 6 K CA 0.788 57.071 56.287 -0.005 0.000 0.931 6 K CB -0.088 32.410 32.500 -0.004 0.000 0.714 6 K HN 0.214 nan 8.250 nan 0.000 0.440 7 Q N 0.918 120.714 119.800 -0.007 0.000 1.985 7 Q HA -0.183 4.157 4.340 0.000 0.000 0.207 7 Q C 2.143 178.137 176.000 -0.010 0.000 0.996 7 Q CA 1.676 57.474 55.803 -0.008 0.000 0.851 7 Q CB -0.360 28.374 28.738 -0.007 0.000 0.921 7 Q HN 0.348 nan 8.270 nan 0.000 0.418 8 R N 0.629 121.124 120.500 -0.009 0.000 2.105 8 R HA -0.156 4.184 4.340 0.000 0.000 0.239 8 R C 2.372 178.664 176.300 -0.012 0.000 1.135 8 R CA 1.498 57.592 56.100 -0.010 0.000 0.967 8 R CB -0.289 30.006 30.300 -0.008 0.000 0.861 8 R HN 0.205 nan 8.270 nan 0.000 0.442 9 K N 1.231 121.624 120.400 -0.010 0.000 2.002 9 K HA -0.161 4.159 4.320 0.000 0.000 0.209 9 K C 2.263 178.855 176.600 -0.014 0.000 1.048 9 K CA 2.083 58.363 56.287 -0.011 0.000 0.930 9 K CB -0.148 32.347 32.500 -0.009 0.000 0.714 9 K HN 0.173 nan 8.250 nan 0.000 0.438 10 S N 0.237 115.928 115.700 -0.015 0.000 2.400 10 S HA -0.238 4.232 4.470 0.000 0.000 0.232 10 S C 1.994 176.578 174.600 -0.027 0.000 1.025 10 S CA 1.385 59.573 58.200 -0.020 0.000 0.993 10 S CB -0.414 62.776 63.200 -0.018 0.000 0.808 10 S HN 0.472 nan 8.310 nan 0.000 0.478 11 Q N 0.423 120.208 119.800 -0.024 0.000 2.123 11 Q HA 0.129 4.469 4.340 0.000 0.000 0.199 11 Q C 2.540 178.522 176.000 -0.031 0.000 0.966 11 Q CA 0.873 56.658 55.803 -0.029 0.000 0.845 11 Q CB -0.103 28.622 28.738 -0.023 0.000 0.907 11 Q HN 0.550 nan 8.270 nan 0.000 0.439 12 R N 0.197 120.682 120.500 -0.024 0.000 2.153 12 R HA 0.049 4.389 4.340 0.000 0.000 0.218 12 R C 1.289 177.575 176.300 -0.024 0.000 1.072 12 R CA 0.695 56.782 56.100 -0.023 0.000 0.990 12 R CB 0.309 30.599 30.300 -0.017 0.000 0.889 12 R HN 0.067 nan 8.270 nan 0.000 0.452 13 R N -0.251 120.234 120.500 -0.025 0.000 2.509 13 R HA 0.281 4.621 4.340 0.000 0.000 0.300 13 R C -0.199 176.083 176.300 -0.030 0.000 0.985 13 R CA -0.228 55.859 56.100 -0.023 0.000 1.092 13 R CB 1.207 31.497 30.300 -0.015 0.000 1.237 13 R HN -0.021 nan 8.270 nan 0.000 0.546 14 A N 3.096 125.889 122.820 -0.045 0.000 2.524 14 A HA 0.208 4.528 4.320 0.000 0.000 0.250 14 A C -2.064 175.474 177.584 -0.076 0.000 1.078 14 A CA -0.937 51.059 52.037 -0.068 0.000 0.761 14 A CB -0.129 18.817 19.000 -0.089 0.000 1.012 14 A HN -0.032 nan 8.150 nan 0.000 0.500 15 P HA -0.005 nan 4.420 nan 0.000 0.267 15 P C 1.269 178.528 177.300 -0.068 0.000 1.201 15 P CA -0.292 62.793 63.100 -0.024 0.000 0.775 15 P CB 0.416 32.152 31.700 0.060 0.000 0.854 16 L N 1.551 122.774 121.223 -0.001 0.000 2.010 16 L HA -0.305 4.035 4.340 0.000 0.000 0.219 16 L C 2.609 179.407 176.870 -0.120 0.000 1.077 16 L CA 1.969 56.780 54.840 -0.049 0.000 0.773 16 L CB -0.876 41.180 42.059 -0.005 0.000 0.892 16 L HN 0.682 nan 8.230 nan 0.000 0.436 17 H N -0.488 118.526 119.070 -0.094 0.000 2.387 17 H HA -0.151 4.405 4.556 0.000 0.000 0.299 17 H C 1.571 176.881 175.328 -0.031 0.000 1.090 17 H CA 1.392 57.415 56.048 -0.041 0.000 1.332 17 H CB -0.708 29.102 29.762 0.079 0.000 1.386 17 H HN 0.490 nan 8.280 nan 0.000 0.516 18 E N 0.668 120.415 120.200 -0.754 0.000 2.472 18 E HA -0.064 4.286 4.350 0.000 0.000 0.200 18 E C 2.122 178.583 176.600 -0.231 0.000 1.046 18 E CA -0.105 56.015 56.400 -0.467 0.000 0.871 18 E CB 0.161 29.582 29.700 -0.466 0.000 0.806 18 E HN 0.422 nan 8.360 nan 0.000 0.533 19 R N 0.169 120.514 120.500 -0.258 0.000 2.073 19 R HA -0.073 4.267 4.340 0.000 0.000 0.229 19 R C 1.945 178.157 176.300 -0.147 0.000 1.120 19 R CA 0.766 56.743 56.100 -0.204 0.000 0.967 19 R CB -0.512 29.645 30.300 -0.238 0.000 0.862 19 R HN 0.384 nan 8.270 nan 0.000 0.436 20 H N 2.064 121.114 119.070 -0.033 0.000 2.297 20 H HA -0.207 4.349 4.556 0.000 0.000 0.289 20 H C 1.868 177.182 175.328 -0.023 0.000 1.105 20 H CA 2.132 58.169 56.048 -0.019 0.000 1.219 20 H CB -0.321 29.438 29.762 -0.006 0.000 1.351 20 H HN 0.312 nan 8.280 nan 0.000 0.481 21 K N 1.178 121.634 120.400 0.094 0.000 2.520 21 K HA -0.153 4.167 4.320 0.000 0.000 0.197 21 K C 1.397 178.006 176.600 0.015 0.000 1.043 21 K CA 1.382 57.693 56.287 0.040 0.000 0.944 21 K CB -0.103 32.407 32.500 0.017 0.000 0.770 21 K HN 0.409 nan 8.250 nan 0.000 0.480 22 Q N 0.840 120.643 119.800 0.005 0.000 2.319 22 Q HA 0.050 4.390 4.340 0.000 0.000 0.202 22 Q C 0.557 176.557 176.000 0.001 0.000 0.896 22 Q CA 0.154 55.953 55.803 -0.007 0.000 0.942 22 Q CB 1.016 29.738 28.738 -0.026 0.000 1.083 22 Q HN 0.328 nan 8.270 nan 0.000 0.510 23 V N -2.172 117.753 119.914 0.018 0.000 2.988 23 V HA 0.343 4.463 4.120 0.000 0.000 0.356 23 V C 0.041 176.147 176.094 0.021 0.000 1.380 23 V CA -0.553 61.760 62.300 0.021 0.000 1.184 23 V CB -0.126 31.719 31.823 0.036 0.000 1.204 23 V HN 0.072 nan 8.190 nan 0.000 0.530 24 R N 1.618 122.128 120.500 0.016 0.000 2.390 24 R HA 0.805 5.145 4.340 0.000 0.000 0.291 24 R C 0.021 176.322 176.300 0.002 0.000 1.070 24 R CA 0.505 56.610 56.100 0.008 0.000 1.014 24 R CB 1.642 31.947 30.300 0.008 0.000 1.007 24 R HN 0.551 nan 8.270 nan 0.000 0.466 25 A N 1.576 124.395 122.820 -0.002 0.000 2.423 25 A HA 0.423 4.743 4.320 0.000 0.000 0.304 25 A C -0.349 177.234 177.584 -0.002 0.000 1.104 25 A CA -0.624 51.412 52.037 -0.002 0.000 0.757 25 A CB 1.838 20.835 19.000 -0.004 0.000 1.313 25 A HN 0.569 nan 8.150 nan 0.000 0.423 26 T N 0.926 115.481 114.554 0.002 0.000 2.930 26 T HA 0.439 4.789 4.350 0.000 0.000 0.306 26 T C -0.109 174.595 174.700 0.006 0.000 1.045 26 T CA 0.162 62.265 62.100 0.005 0.000 1.134 26 T CB -0.494 68.378 68.868 0.008 0.000 0.961 26 T HN 0.390 nan 8.240 nan 0.000 0.545 27 L N 4.182 125.412 121.223 0.011 0.000 2.334 27 L HA 0.380 4.720 4.340 0.000 0.000 0.277 27 L C 1.227 178.112 176.870 0.026 0.000 1.075 27 L CA -0.836 54.015 54.840 0.017 0.000 0.804 27 L CB 1.528 43.603 42.059 0.027 0.000 1.174 27 L HN 0.836 nan 8.230 nan 0.000 0.438 28 S N 1.832 117.549 115.700 0.029 0.000 2.611 28 S HA 0.106 4.576 4.470 0.000 0.000 0.252 28 S C 1.140 175.761 174.600 0.034 0.000 1.369 28 S CA 0.029 58.247 58.200 0.029 0.000 0.975 28 S CB 0.825 64.044 63.200 0.031 0.000 0.937 28 S HN 0.710 nan 8.310 nan 0.000 0.584 29 A N 0.702 123.540 122.820 0.029 0.000 1.855 29 A HA -0.075 4.245 4.320 0.000 0.000 0.215 29 A C 1.940 179.543 177.584 0.032 0.000 1.191 29 A CA 1.509 53.562 52.037 0.027 0.000 0.613 29 A CB -1.324 17.688 19.000 0.019 0.000 0.829 29 A HN 0.927 nan 8.150 nan 0.000 0.442 30 D N -0.051 120.368 120.400 0.031 0.000 2.149 30 D HA -0.174 4.466 4.640 0.000 0.000 0.194 30 D C 1.939 178.272 176.300 0.054 0.000 1.001 30 D CA 1.518 55.537 54.000 0.032 0.000 0.849 30 D CB -0.172 40.647 40.800 0.032 0.000 0.939 30 D HN 0.444 nan 8.370 nan 0.000 0.449 31 L N 0.354 121.628 121.223 0.086 0.000 2.095 31 L HA -0.057 4.283 4.340 0.000 0.000 0.204 31 L C 2.686 179.660 176.870 0.174 0.000 1.080 31 L CA 0.666 55.606 54.840 0.166 0.000 0.759 31 L CB -0.189 41.955 42.059 0.141 0.000 0.914 31 L HN -0.117 nan 8.230 nan 0.000 0.439 32 R N -0.044 120.515 120.500 0.099 0.000 2.105 32 R HA -0.226 4.114 4.340 0.000 0.000 0.239 32 R C 2.155 178.496 176.300 0.068 0.000 1.135 32 R CA 1.559 57.708 56.100 0.082 0.000 0.967 32 R CB -0.247 30.082 30.300 0.048 0.000 0.861 32 R HN 0.270 nan 8.270 nan 0.000 0.442 33 E N 1.260 121.487 120.200 0.044 0.000 2.017 33 E HA -0.216 4.134 4.350 0.000 0.000 0.193 33 E C 1.775 178.360 176.600 -0.024 0.000 0.997 33 E CA 1.596 58.002 56.400 0.010 0.000 0.804 33 E CB -0.055 29.646 29.700 0.000 0.000 0.757 33 E HN 0.263 nan 8.360 nan 0.000 0.448 34 E N -1.517 118.654 120.200 -0.049 0.000 2.077 34 E HA -0.180 4.170 4.350 0.000 0.000 0.193 34 E C 0.939 177.300 176.600 -0.398 0.000 0.989 34 E CA 1.214 57.466 56.400 -0.247 0.000 0.800 34 E CB -0.012 29.487 29.700 -0.335 0.000 0.746 34 E HN 0.435 nan 8.360 nan 0.000 0.452 35 Y N -1.211 119.089 120.300 -0.001 0.000 2.531 35 Y HA 0.315 4.865 4.550 0.000 0.000 0.249 35 Y C 0.815 176.714 175.900 -0.001 0.000 1.168 35 Y CA 0.128 58.227 58.100 -0.001 0.000 1.226 35 Y CB 1.265 39.724 38.460 -0.002 0.000 1.177 35 Y HN 0.038 nan 8.280 nan 0.000 0.527 36 G N 1.745 110.608 108.800 0.105 0.000 2.370 36 G HA2 -0.248 3.712 3.960 0.000 0.000 0.293 36 G HA3 -0.248 3.712 3.960 0.000 0.000 0.293 36 G C -0.365 174.577 174.900 0.070 0.000 0.992 36 G CA 0.238 45.378 45.100 0.066 0.000 1.247 36 G HN 0.429 nan 8.290 nan 0.000 0.505 37 Q N -1.789 118.055 119.800 0.074 0.000 2.435 37 Q HA 0.439 4.779 4.340 0.000 0.000 0.282 37 Q C 0.867 176.892 176.000 0.042 0.000 1.020 37 Q CA -0.944 54.889 55.803 0.051 0.000 0.820 37 Q CB 1.398 30.164 28.738 0.047 0.000 1.436 37 Q HN 0.252 nan 8.270 nan 0.000 0.395 38 R N 1.016 121.532 120.500 0.027 0.000 2.173 38 R HA 0.078 4.418 4.340 0.000 0.000 0.208 38 R C 0.129 176.439 176.300 0.017 0.000 1.035 38 R CA 1.198 57.312 56.100 0.022 0.000 1.004 38 R CB 0.438 30.748 30.300 0.016 0.000 0.917 38 R HN 0.719 nan 8.270 nan 0.000 0.462 39 N N -1.638 117.069 118.700 0.011 0.000 3.039 39 N HA 0.295 5.035 4.740 0.000 0.000 0.257 39 N C -1.781 173.723 175.510 -0.010 0.000 1.497 39 N CA -0.873 52.178 53.050 0.002 0.000 0.861 39 N CB 2.030 40.519 38.487 0.002 0.000 1.479 39 N HN -0.097 nan 8.380 nan 0.000 0.547 40 V N -0.517 119.386 119.914 -0.019 0.000 3.188 40 V HA 0.442 4.562 4.120 0.000 0.000 0.305 40 V C -0.992 175.085 176.094 -0.027 0.000 1.232 40 V CA -0.969 61.309 62.300 -0.036 0.000 1.043 40 V CB 2.377 34.159 31.823 -0.068 0.000 1.068 40 V HN 0.811 nan 8.190 nan 0.000 0.439 41 R N 3.258 123.739 120.500 -0.032 0.000 2.325 41 R HA 0.411 4.751 4.340 0.000 0.000 0.323 41 R C -0.699 175.590 176.300 -0.018 0.000 1.177 41 R CA -0.258 55.834 56.100 -0.014 0.000 1.018 41 R CB 0.158 30.448 30.300 -0.017 0.000 1.070 41 R HN 0.661 nan 8.270 nan 0.000 0.495 42 V N 4.520 124.429 119.914 -0.009 0.000 2.902 42 V HA -0.187 3.933 4.120 0.000 0.000 0.297 42 V C 0.626 176.716 176.094 -0.006 0.000 1.230 42 V CA 0.918 63.213 62.300 -0.009 0.000 1.344 42 V CB -0.027 31.796 31.823 -0.000 0.000 0.889 42 V HN 0.827 nan 8.190 nan 0.000 0.515 43 N N 1.313 120.004 118.700 -0.014 0.000 2.405 43 N HA 0.586 5.326 4.740 0.000 0.000 0.285 43 N C -0.336 175.168 175.510 -0.010 0.000 1.262 43 N CA -0.313 52.730 53.050 -0.013 0.000 0.773 43 N CB 2.091 40.561 38.487 -0.029 0.000 1.490 43 N HN 0.745 nan 8.380 nan 0.000 0.486 44 A N 0.252 123.067 122.820 -0.008 0.000 2.981 44 A HA 0.511 4.831 4.320 0.000 0.000 0.280 44 A C 0.981 178.558 177.584 -0.011 0.000 1.743 44 A CA 0.699 52.730 52.037 -0.010 0.000 1.430 44 A CB -1.187 17.805 19.000 -0.014 0.000 1.085 44 A HN 0.808 nan 8.150 nan 0.000 0.597 45 G N 0.578 109.371 108.800 -0.011 0.000 4.073 45 G HA2 0.013 3.974 3.960 0.000 0.000 0.183 45 G HA3 0.013 3.974 3.960 0.000 0.000 0.183 45 G C -0.243 174.651 174.900 -0.010 0.000 0.873 45 G CA -0.177 44.916 45.100 -0.011 0.000 0.937 45 G HN 0.501 nan 8.290 nan 0.000 0.344 46 D N 1.795 122.186 120.400 -0.016 0.000 2.406 46 D HA 0.418 5.058 4.640 0.000 0.000 0.234 46 D C 0.291 176.587 176.300 -0.007 0.000 1.196 46 D CA 0.956 54.946 54.000 -0.016 0.000 0.881 46 D CB 0.674 41.460 40.800 -0.023 0.000 1.205 46 D HN 0.101 nan 8.370 nan 0.000 0.453 47 T N 0.361 114.913 114.554 -0.003 0.000 2.888 47 T HA 0.621 4.971 4.350 0.000 0.000 0.284 47 T C -0.208 174.494 174.700 0.003 0.000 1.017 47 T CA -0.647 61.455 62.100 0.003 0.000 1.022 47 T CB 1.415 70.287 68.868 0.008 0.000 1.013 47 T HN 0.050 nan 8.240 nan 0.000 0.465 48 V N 2.120 122.037 119.914 0.005 0.000 3.114 48 V HA 0.508 4.628 4.120 0.000 0.000 0.308 48 V C -0.902 175.199 176.094 0.011 0.000 1.168 48 V CA -1.217 61.086 62.300 0.005 0.000 1.015 48 V CB 2.400 34.223 31.823 -0.001 0.000 1.050 48 V HN 0.996 nan 8.190 nan 0.000 0.433 49 E N 1.297 121.504 120.200 0.013 0.000 2.158 49 E HA 0.637 4.987 4.350 0.000 0.000 0.271 49 E C -1.245 175.368 176.600 0.021 0.000 0.911 49 E CA -0.783 55.630 56.400 0.021 0.000 0.767 49 E CB 2.057 31.770 29.700 0.022 0.000 1.120 49 E HN 0.306 nan 8.360 nan 0.000 0.405 50 V N 5.276 125.210 119.914 0.033 0.000 2.425 50 V HA -0.043 4.077 4.120 0.000 0.000 0.276 50 V C 0.973 177.093 176.094 0.044 0.000 1.017 50 V CA 0.266 62.589 62.300 0.039 0.000 1.062 50 V CB 0.013 31.884 31.823 0.079 0.000 0.997 50 V HN 0.818 nan 8.190 nan 0.000 0.476 51 L N 4.413 125.654 121.223 0.030 0.000 2.554 51 L HA 0.223 4.563 4.340 0.000 0.000 0.225 51 L C 2.037 178.925 176.870 0.031 0.000 1.104 51 L CA 0.353 55.209 54.840 0.028 0.000 0.866 51 L CB -0.032 42.038 42.059 0.019 0.000 1.047 51 L HN 0.567 nan 8.230 nan 0.000 0.468 52 R N -1.070 119.453 120.500 0.037 0.000 2.663 52 R HA 0.252 4.592 4.340 0.000 0.000 0.199 52 R C 1.072 177.406 176.300 0.056 0.000 0.870 52 R CA 0.676 56.799 56.100 0.037 0.000 1.040 52 R CB -0.306 30.008 30.300 0.024 0.000 1.524 52 R HN 0.188 nan 8.270 nan 0.000 0.643 53 G N 1.154 110.003 108.800 0.081 0.000 2.418 53 G HA2 -0.115 3.845 3.960 0.000 0.000 0.276 53 G HA3 -0.115 3.845 3.960 0.000 0.000 0.276 53 G C 0.376 175.367 174.900 0.151 0.000 1.442 53 G CA 0.084 45.261 45.100 0.127 0.000 1.066 53 G HN 0.032 nan 8.290 nan 0.000 0.553 54 D N -0.862 119.668 120.400 0.217 0.000 2.312 54 D HA 0.001 4.641 4.640 0.000 0.000 0.211 54 D C 1.883 178.149 176.300 -0.056 0.000 0.964 54 D CA 0.691 54.721 54.000 0.051 0.000 0.877 54 D CB 0.019 40.806 40.800 -0.022 0.000 0.924 54 D HN 0.234 nan 8.370 nan 0.000 0.515 55 F N 0.734 120.679 119.950 -0.009 0.000 2.749 55 F HA 0.328 4.855 4.527 0.000 0.000 0.300 55 F C 1.251 177.048 175.800 -0.005 0.000 1.103 55 F CA -0.746 57.250 58.000 -0.007 0.000 1.342 55 F CB -0.620 38.374 39.000 -0.009 0.000 1.098 55 F HN -0.254 nan 8.300 nan 0.000 0.586 56 A N 0.936 123.860 122.820 0.173 0.000 2.567 56 A HA 0.302 4.622 4.320 0.000 0.000 0.263 56 A C 1.528 179.154 177.584 0.069 0.000 1.030 56 A CA 1.336 53.430 52.037 0.096 0.000 0.833 56 A CB -1.143 17.894 19.000 0.062 0.000 0.924 56 A HN 1.011 nan 8.150 nan 0.000 0.518 57 G N 1.856 110.696 108.800 0.066 0.000 2.367 57 G HA2 -0.116 3.844 3.960 0.000 0.000 0.181 57 G HA3 -0.116 3.844 3.960 0.000 0.000 0.181 57 G C -0.030 174.902 174.900 0.054 0.000 1.000 57 G CA 0.121 45.249 45.100 0.047 0.000 0.693 57 G HN 0.758 nan 8.290 nan 0.000 0.480 58 E N 0.465 120.715 120.200 0.084 0.000 2.283 58 E HA 0.583 4.933 4.350 0.000 0.000 0.267 58 E C -0.475 176.163 176.600 0.064 0.000 1.045 58 E CA -0.480 55.971 56.400 0.085 0.000 0.884 58 E CB 1.970 31.756 29.700 0.143 0.000 1.106 58 E HN 0.373 nan 8.360 nan 0.000 0.408 59 E N -0.145 120.085 120.200 0.051 0.000 2.336 59 E HA 0.650 5.000 4.350 0.000 0.000 0.267 59 E C -0.954 175.666 176.600 0.033 0.000 0.906 59 E CA -0.730 55.691 56.400 0.035 0.000 0.781 59 E CB 1.903 31.620 29.700 0.028 0.000 1.261 59 E HN 0.588 nan 8.360 nan 0.000 0.436 60 G N 1.478 110.292 108.800 0.022 0.000 2.495 60 G HA2 0.153 4.113 3.960 0.000 0.000 0.294 60 G HA3 0.153 4.113 3.960 0.000 0.000 0.294 60 G C -1.618 173.289 174.900 0.012 0.000 1.397 60 G CA -0.788 44.324 45.100 0.019 0.000 0.790 60 G HN 0.502 nan 8.290 nan 0.000 0.486 61 E N -0.009 120.198 120.200 0.012 0.000 2.167 61 E HA 0.429 4.779 4.350 0.000 0.000 0.284 61 E C -0.102 176.502 176.600 0.007 0.000 1.016 61 E CA -0.556 55.849 56.400 0.008 0.000 0.817 61 E CB 1.446 31.151 29.700 0.008 0.000 1.080 61 E HN 0.197 nan 8.360 nan 0.000 0.397 62 V N 7.705 127.621 119.914 0.004 0.000 2.415 62 V HA -0.106 4.014 4.120 0.000 0.000 0.252 62 V C 1.476 177.574 176.094 0.007 0.000 1.043 62 V CA 0.134 62.438 62.300 0.007 0.000 1.149 62 V CB -0.474 31.351 31.823 0.003 0.000 1.143 62 V HN 0.797 nan 8.190 nan 0.000 0.478 63 I N 3.027 123.606 120.570 0.015 0.000 2.202 63 I HA -0.055 4.115 4.170 0.000 0.000 0.242 63 I C 1.086 177.185 176.117 -0.029 0.000 1.091 63 I CA 1.330 62.631 61.300 0.001 0.000 1.368 63 I CB -0.699 37.310 38.000 0.015 0.000 1.058 63 I HN 0.756 nan 8.210 nan 0.000 0.410 64 N N -0.592 118.086 118.700 -0.036 0.000 2.329 64 N HA 0.483 5.224 4.740 0.000 0.000 0.282 64 N C -1.533 173.953 175.510 -0.041 0.000 1.198 64 N CA -0.403 52.581 53.050 -0.110 0.000 0.790 64 N CB 2.499 40.779 38.487 -0.345 0.000 1.579 64 N HN -0.220 nan 8.380 nan 0.000 0.475 65 V N 1.984 121.874 119.914 -0.040 0.000 2.462 65 V HA 0.314 4.434 4.120 0.000 0.000 0.288 65 V C -1.153 174.942 176.094 0.000 0.000 1.020 65 V CA -0.853 61.452 62.300 0.009 0.000 0.857 65 V CB 1.255 33.091 31.823 0.020 0.000 1.013 65 V HN 0.745 nan 8.190 nan 0.000 0.431 66 D N 4.317 124.729 120.400 0.021 0.000 2.317 66 D HA 0.348 4.988 4.640 0.000 0.000 0.234 66 D C 0.743 177.044 176.300 0.002 0.000 1.112 66 D CA -0.276 53.729 54.000 0.009 0.000 0.840 66 D CB 1.957 42.777 40.800 0.034 0.000 1.078 66 D HN 0.407 nan 8.370 nan 0.000 0.486 67 L N 2.996 124.207 121.223 -0.020 0.000 2.131 67 L HA -0.070 4.270 4.340 0.000 0.000 0.206 67 L C 1.940 178.779 176.870 -0.052 0.000 1.087 67 L CA 0.430 55.239 54.840 -0.052 0.000 0.767 67 L CB -0.177 41.820 42.059 -0.104 0.000 0.917 67 L HN 0.449 nan 8.230 nan 0.000 0.441 68 D N 1.137 121.515 120.400 -0.037 0.000 2.108 68 D HA -0.219 4.421 4.640 0.000 0.000 0.190 68 D C 1.691 177.977 176.300 -0.023 0.000 0.995 68 D CA 1.605 55.587 54.000 -0.030 0.000 0.834 68 D CB 0.108 40.896 40.800 -0.019 0.000 0.967 68 D HN 0.116 nan 8.370 nan 0.000 0.446 69 K N -0.138 120.257 120.400 -0.009 0.000 2.476 69 K HA 0.428 4.748 4.320 0.000 0.000 0.196 69 K C 0.295 176.892 176.600 -0.005 0.000 1.025 69 K CA 0.430 56.715 56.287 -0.004 0.000 1.138 69 K CB 0.322 32.828 32.500 0.009 0.000 0.860 69 K HN 0.193 nan 8.250 nan 0.000 0.515 70 A N 1.031 123.844 122.820 -0.011 0.000 2.154 70 A HA -0.158 4.162 4.320 0.000 0.000 0.274 70 A C -0.149 177.436 177.584 0.001 0.000 1.373 70 A CA 0.536 52.567 52.037 -0.010 0.000 0.751 70 A CB -1.489 17.499 19.000 -0.019 0.000 1.149 70 A HN 0.128 nan 8.150 nan 0.000 0.337 71 V N 1.812 121.737 119.914 0.020 0.000 3.204 71 V HA 0.764 4.884 4.120 0.000 0.000 0.298 71 V C -0.032 176.107 176.094 0.075 0.000 1.328 71 V CA -0.147 62.167 62.300 0.023 0.000 1.035 71 V CB 2.419 34.244 31.823 0.003 0.000 1.095 71 V HN 1.187 nan 8.190 nan 0.000 0.442 72 I N -0.575 120.034 120.570 0.065 0.000 2.828 72 I HA 0.761 4.931 4.170 0.000 0.000 0.302 72 I C -1.323 174.886 176.117 0.153 0.000 1.101 72 I CA -0.730 60.654 61.300 0.141 0.000 1.031 72 I CB 2.496 40.529 38.000 0.056 0.000 1.231 72 I HN 0.603 nan 8.210 nan 0.000 0.427 73 H N 3.556 122.594 119.070 -0.052 0.000 2.476 73 H HA 0.681 5.237 4.556 0.000 0.000 0.328 73 H C -0.470 174.820 175.328 -0.063 0.000 1.073 73 H CA -0.686 55.323 56.048 -0.065 0.000 1.229 73 H CB 1.935 31.667 29.762 -0.049 0.000 1.432 73 H HN 0.421 nan 8.280 nan 0.000 0.477 74 V N 2.080 121.997 119.914 0.005 0.000 2.732 74 V HA 0.147 4.267 4.120 0.000 0.000 0.310 74 V C 0.428 176.518 176.094 -0.007 0.000 1.053 74 V CA -1.072 61.220 62.300 -0.014 0.000 0.957 74 V CB 1.990 33.779 31.823 -0.056 0.000 1.018 74 V HN 0.732 nan 8.190 nan 0.000 0.452 75 E N 2.236 122.441 120.200 0.008 0.000 2.465 75 E HA 0.025 4.375 4.350 0.000 0.000 0.260 75 E C 0.276 176.894 176.600 0.030 0.000 0.980 75 E CA 0.682 57.094 56.400 0.020 0.000 0.927 75 E CB 0.034 29.747 29.700 0.021 0.000 0.934 75 E HN 0.652 nan 8.360 nan 0.000 0.459 76 D N 1.777 122.202 120.400 0.043 0.000 3.059 76 D HA -0.165 4.475 4.640 0.000 0.000 0.213 76 D C -0.733 175.643 176.300 0.126 0.000 1.144 76 D CA 1.040 55.085 54.000 0.076 0.000 0.975 76 D CB -1.250 39.598 40.800 0.080 0.000 1.125 76 D HN 0.214 nan 8.370 nan 0.000 0.412 77 V N 1.504 121.436 119.914 0.029 0.000 2.221 77 V HA 0.382 4.502 4.120 0.000 0.000 0.258 77 V C 0.988 177.013 176.094 -0.115 0.000 1.179 77 V CA 0.462 62.677 62.300 -0.142 0.000 1.022 77 V CB 0.829 32.368 31.823 -0.473 0.000 1.228 77 V HN 0.301 nan 8.190 nan 0.000 0.487 78 T N 1.811 116.451 114.554 0.142 0.000 2.773 78 T HA 0.853 5.203 4.350 0.000 0.000 0.278 78 T C -0.784 174.029 174.700 0.188 0.000 1.011 78 T CA -0.897 61.266 62.100 0.104 0.000 1.014 78 T CB 2.114 71.034 68.868 0.086 0.000 1.293 78 T HN 0.175 nan 8.240 nan 0.000 0.554 79 L N 0.397 121.683 121.223 0.105 0.000 2.401 79 L HA 0.527 4.867 4.340 0.000 0.000 0.266 79 L C -0.381 176.524 176.870 0.059 0.000 0.991 79 L CA -0.871 54.026 54.840 0.094 0.000 0.818 79 L CB 2.373 44.474 42.059 0.070 0.000 1.321 79 L HN 0.847 nan 8.230 nan 0.000 0.413 80 E N 4.005 124.233 120.200 0.047 0.000 2.044 80 E HA 0.212 4.562 4.350 0.000 0.000 0.282 80 E C -0.565 176.050 176.600 0.025 0.000 1.031 80 E CA -0.493 55.926 56.400 0.032 0.000 0.824 80 E CB 0.790 30.505 29.700 0.025 0.000 1.076 80 E HN 0.391 nan 8.360 nan 0.000 0.395 81 K N 1.920 122.334 120.400 0.023 0.000 2.159 81 K HA 0.035 4.355 4.320 0.000 0.000 0.242 81 K C 1.275 177.884 176.600 0.015 0.000 1.043 81 K CA 0.179 56.477 56.287 0.018 0.000 0.856 81 K CB 0.373 32.884 32.500 0.017 0.000 1.072 81 K HN 0.479 nan 8.250 nan 0.000 0.514 82 T N 1.124 115.685 114.554 0.012 0.000 2.701 82 T HA -0.161 4.189 4.350 0.000 0.000 0.263 82 T C 1.288 175.994 174.700 0.009 0.000 1.040 82 T CA 1.919 64.024 62.100 0.009 0.000 1.147 82 T CB -0.506 68.366 68.868 0.008 0.000 0.865 82 T HN 0.771 nan 8.240 nan 0.000 0.426 83 D N 1.026 121.431 120.400 0.009 0.000 2.411 83 D HA 0.122 4.762 4.640 0.000 0.000 0.226 83 D C 1.478 177.784 176.300 0.009 0.000 0.988 83 D CA 1.018 55.023 54.000 0.008 0.000 0.938 83 D CB -0.736 40.069 40.800 0.009 0.000 0.883 83 D HN 0.557 nan 8.370 nan 0.000 0.525 84 G N -0.491 108.315 108.800 0.011 0.000 2.213 84 G HA2 -0.317 3.643 3.960 0.000 0.000 0.226 84 G HA3 -0.317 3.643 3.960 0.000 0.000 0.226 84 G C 0.161 175.069 174.900 0.014 0.000 0.992 84 G CA 0.078 45.185 45.100 0.011 0.000 0.632 84 G HN 0.587 nan 8.290 nan 0.000 0.511 85 E N 0.505 120.714 120.200 0.015 0.000 2.435 85 E HA 0.447 4.797 4.350 0.000 0.000 0.256 85 E C -0.069 176.545 176.600 0.023 0.000 1.245 85 E CA 0.171 56.582 56.400 0.018 0.000 0.989 85 E CB 0.293 30.004 29.700 0.018 0.000 0.983 85 E HN 0.332 nan 8.360 nan 0.000 0.480 86 E N 0.974 121.190 120.200 0.027 0.000 2.283 86 E HA 0.298 4.648 4.350 0.000 0.000 0.258 86 E C -1.531 175.092 176.600 0.038 0.000 0.893 86 E CA -0.650 55.771 56.400 0.035 0.000 0.798 86 E CB 1.406 31.128 29.700 0.037 0.000 1.242 86 E HN 0.342 nan 8.360 nan 0.000 0.414 87 V N 1.511 121.449 119.914 0.039 0.000 2.919 87 V HA 0.736 4.856 4.120 0.000 0.000 0.316 87 V C -2.460 173.653 176.094 0.032 0.000 1.077 87 V CA -2.609 59.715 62.300 0.041 0.000 0.977 87 V CB 1.396 33.242 31.823 0.037 0.000 1.039 87 V HN 0.521 nan 8.190 nan 0.000 0.441 88 P HA 0.152 nan 4.420 nan 0.000 0.268 88 P C -0.905 176.306 177.300 -0.148 0.000 1.204 88 P CA -0.094 62.992 63.100 -0.025 0.000 0.768 88 P CB 0.790 32.570 31.700 0.132 0.000 0.842 89 R N 5.226 125.590 120.500 -0.227 0.000 2.233 89 R HA 0.416 4.756 4.340 0.000 0.000 0.334 89 R C -2.476 173.601 176.300 -0.372 0.000 1.037 89 R CA -2.818 53.129 56.100 -0.254 0.000 0.920 89 R CB -1.029 29.128 30.300 -0.239 0.000 1.137 89 R HN 0.293 nan 8.270 nan 0.000 0.492 90 P HA -0.071 nan 4.420 nan 0.000 0.268 90 P C -0.806 176.336 177.300 -0.263 0.000 1.189 90 P CA 0.411 63.256 63.100 -0.425 0.000 0.771 90 P CB 0.453 31.984 31.700 -0.281 0.000 0.822 91 L N 1.148 122.252 121.223 -0.197 0.000 2.376 91 L HA 0.449 4.789 4.340 0.000 0.000 0.258 91 L C -0.165 176.661 176.870 -0.073 0.000 1.013 91 L CA -0.818 53.941 54.840 -0.135 0.000 0.822 91 L CB 2.274 44.246 42.059 -0.145 0.000 1.388 91 L HN 0.279 nan 8.230 nan 0.000 0.413 92 D N 0.211 120.579 120.400 -0.054 0.000 2.280 92 D HA 0.114 4.754 4.640 0.000 0.000 0.236 92 D C 1.089 177.376 176.300 -0.023 0.000 1.082 92 D CA -0.116 53.866 54.000 -0.031 0.000 0.834 92 D CB 2.136 42.922 40.800 -0.024 0.000 1.100 92 D HN 0.736 nan 8.370 nan 0.000 0.486 93 T N 0.502 115.047 114.554 -0.014 0.000 2.802 93 T HA -0.238 4.112 4.350 0.000 0.000 0.269 93 T C 1.819 176.514 174.700 -0.007 0.000 1.062 93 T CA 1.692 63.787 62.100 -0.009 0.000 1.133 93 T CB -0.112 68.754 68.868 -0.002 0.000 0.852 93 T HN 0.255 nan 8.240 nan 0.000 0.485 94 S N 1.970 117.666 115.700 -0.007 0.000 2.419 94 S HA -0.087 4.383 4.470 0.000 0.000 0.235 94 S C 1.406 176.005 174.600 -0.002 0.000 1.019 94 S CA 1.011 59.208 58.200 -0.004 0.000 0.982 94 S CB -0.610 62.587 63.200 -0.004 0.000 0.789 94 S HN 0.675 nan 8.310 nan 0.000 0.490 95 N N 0.752 119.449 118.700 -0.005 0.000 2.273 95 N HA 0.249 4.989 4.740 0.000 0.000 0.231 95 N C -0.745 174.765 175.510 0.000 0.000 1.134 95 N CA 0.057 53.108 53.050 0.000 0.000 0.856 95 N CB 1.193 39.680 38.487 0.001 0.000 1.068 95 N HN 0.182 nan 8.380 nan 0.000 0.510 96 V N 0.408 120.321 119.914 -0.002 0.000 3.040 96 V HA 0.470 4.590 4.120 0.000 0.000 0.312 96 V C -0.776 175.320 176.094 0.002 0.000 1.115 96 V CA -0.932 61.367 62.300 -0.002 0.000 0.998 96 V CB 3.500 35.316 31.823 -0.011 0.000 1.042 96 V HN 0.073 nan 8.190 nan 0.000 0.433 97 R N 2.631 123.134 120.500 0.005 0.000 2.502 97 R HA 0.623 4.963 4.340 0.000 0.000 0.300 97 R C -1.720 174.583 176.300 0.006 0.000 0.984 97 R CA -0.483 55.621 56.100 0.007 0.000 0.882 97 R CB 1.952 32.258 30.300 0.011 0.000 1.180 97 R HN 0.533 nan 8.270 nan 0.000 0.444 98 V N 3.799 123.714 119.914 0.002 0.000 2.446 98 V HA 0.148 4.268 4.120 0.000 0.000 0.276 98 V C 0.874 176.973 176.094 0.007 0.000 1.030 98 V CA -0.019 62.280 62.300 -0.001 0.000 1.033 98 V CB 0.834 32.649 31.823 -0.012 0.000 0.993 98 V HN 0.928 nan 8.190 nan 0.000 0.477 99 T N 0.096 114.656 114.554 0.010 0.000 3.393 99 T HA 0.411 4.761 4.350 0.000 0.000 0.255 99 T C -0.372 174.339 174.700 0.019 0.000 1.008 99 T CA -0.382 61.728 62.100 0.018 0.000 1.053 99 T CB -0.275 68.604 68.868 0.018 0.000 1.120 99 T HN 0.848 nan 8.240 nan 0.000 0.538 100 D N 0.672 121.081 120.400 0.014 0.000 2.415 100 D HA -0.034 4.606 4.640 0.000 0.000 0.128 100 D C -1.020 175.275 176.300 -0.007 0.000 0.781 100 D CA -0.375 53.634 54.000 0.014 0.000 1.249 100 D CB 0.059 40.869 40.800 0.015 0.000 4.942 100 D HN 0.330 nan 8.370 nan 0.000 0.685 101 L N 1.762 122.972 121.223 -0.021 0.000 2.569 101 L HA 0.567 4.907 4.340 0.000 0.000 0.247 101 L C 0.755 177.604 176.870 -0.036 0.000 1.135 101 L CA -0.716 54.090 54.840 -0.056 0.000 0.812 101 L CB 0.746 42.724 42.059 -0.133 0.000 1.431 101 L HN 0.354 nan 8.230 nan 0.000 0.499 102 D N 0.725 121.097 120.400 -0.046 0.000 2.400 102 D HA 0.217 4.857 4.640 0.000 0.000 0.272 102 D C 0.293 176.571 176.300 -0.037 0.000 1.220 102 D CA -0.232 53.751 54.000 -0.029 0.000 0.897 102 D CB 0.806 41.591 40.800 -0.024 0.000 1.134 102 D HN 0.400 nan 8.370 nan 0.000 0.507 103 L N 1.517 122.721 121.223 -0.032 0.000 2.675 103 L HA 0.112 4.452 4.340 0.000 0.000 0.239 103 L C 1.858 178.719 176.870 -0.014 0.000 1.151 103 L CA 0.099 54.921 54.840 -0.030 0.000 0.905 103 L CB -0.348 41.706 42.059 -0.009 0.000 1.057 103 L HN 0.322 nan 8.230 nan 0.000 0.435 104 E N 1.248 121.441 120.200 -0.013 0.000 2.492 104 E HA -0.212 4.138 4.350 0.000 0.000 0.204 104 E C 0.090 176.684 176.600 -0.010 0.000 1.073 104 E CA 0.412 56.807 56.400 -0.008 0.000 0.887 104 E CB 0.134 29.830 29.700 -0.008 0.000 0.813 104 E HN 0.415 nan 8.360 nan 0.000 0.562 105 D N -0.847 119.544 120.400 -0.016 0.000 2.505 105 D HA 0.068 4.708 4.640 0.000 0.000 0.249 105 D C 0.355 176.647 176.300 -0.014 0.000 1.082 105 D CA -0.383 53.607 54.000 -0.017 0.000 0.839 105 D CB 1.376 42.161 40.800 -0.025 0.000 1.317 105 D HN -0.071 nan 8.370 nan 0.000 0.497 106 E N 2.216 122.411 120.200 -0.009 0.000 2.038 106 E HA -0.201 4.149 4.350 0.000 0.000 0.195 106 E C 1.470 178.065 176.600 -0.008 0.000 1.000 106 E CA 1.001 57.399 56.400 -0.004 0.000 0.803 106 E CB 0.133 29.831 29.700 -0.003 0.000 0.750 106 E HN 0.424 nan 8.360 nan 0.000 0.448 107 K N 0.887 121.278 120.400 -0.014 0.000 2.015 107 K HA -0.219 4.101 4.320 0.000 0.000 0.216 107 K C 2.214 178.798 176.600 -0.027 0.000 1.052 107 K CA 1.330 57.605 56.287 -0.020 0.000 0.937 107 K CB -0.519 31.965 32.500 -0.025 0.000 0.719 107 K HN 0.090 nan 8.250 nan 0.000 0.446 108 R N 1.264 121.741 120.500 -0.038 0.000 2.096 108 R HA -0.206 4.134 4.340 0.000 0.000 0.229 108 R C 2.356 178.628 176.300 -0.047 0.000 1.134 108 R CA 2.137 58.204 56.100 -0.054 0.000 0.917 108 R CB -0.374 29.886 30.300 -0.067 0.000 0.832 108 R HN 0.353 nan 8.270 nan 0.000 0.430 109 E N -0.227 119.952 120.200 -0.034 0.000 2.169 109 E HA -0.291 4.059 4.350 0.000 0.000 0.202 109 E C 1.587 178.202 176.600 0.025 0.000 1.016 109 E CA 1.639 58.036 56.400 -0.005 0.000 0.817 109 E CB -0.154 29.558 29.700 0.019 0.000 0.736 109 E HN 0.508 nan 8.360 nan 0.000 0.462 110 A N 1.206 124.033 122.820 0.012 0.000 1.824 110 A HA -0.191 4.129 4.320 0.000 0.000 0.215 110 A C 2.195 179.791 177.584 0.020 0.000 1.209 110 A CA 1.776 53.824 52.037 0.018 0.000 0.614 110 A CB -0.687 18.317 19.000 0.006 0.000 0.852 110 A HN 0.250 nan 8.150 nan 0.000 0.447 111 R N -0.806 119.695 120.500 0.001 0.000 2.113 111 R HA -0.154 4.186 4.340 0.000 0.000 0.244 111 R C 2.169 178.474 176.300 0.009 0.000 1.142 111 R CA 1.563 57.663 56.100 -0.001 0.000 0.953 111 R CB -0.738 29.550 30.300 -0.020 0.000 0.860 111 R HN 0.567 nan 8.270 nan 0.000 0.438 112 L N 0.766 121.983 121.223 -0.011 0.000 2.197 112 L HA -0.256 4.084 4.340 0.000 0.000 0.215 112 L C 1.625 178.571 176.870 0.127 0.000 1.095 112 L CA 1.631 56.454 54.840 -0.028 0.000 0.764 112 L CB -0.062 41.903 42.059 -0.158 0.000 0.897 112 L HN 0.335 nan 8.230 nan 0.000 0.436 113 E N -1.447 118.845 120.200 0.154 0.000 2.372 113 E HA 0.012 4.362 4.350 0.000 0.000 0.201 113 E C 0.804 177.459 176.600 0.093 0.000 0.938 113 E CA 0.346 56.858 56.400 0.188 0.000 0.944 113 E CB 0.375 30.180 29.700 0.175 0.000 0.937 113 E HN 0.386 nan 8.360 nan 0.000 0.495 114 S N 2.096 117.832 115.700 0.061 0.000 2.507 114 S HA -0.035 4.435 4.470 0.000 0.000 0.299 114 S C 0.951 175.574 174.600 0.038 0.000 1.214 114 S CA -0.122 58.101 58.200 0.038 0.000 1.137 114 S CB 0.532 63.747 63.200 0.025 0.000 1.009 114 S HN 0.295 nan 8.310 nan 0.000 0.512 115 E N 2.421 122.641 120.200 0.034 0.000 2.339 115 E HA -0.265 4.085 4.350 0.000 0.000 0.201 115 E C 0.673 177.287 176.600 0.024 0.000 1.015 115 E CA 1.714 58.133 56.400 0.031 0.000 0.841 115 E CB -0.223 29.490 29.700 0.022 0.000 0.754 115 E HN 0.761 nan 8.360 nan 0.000 0.508 116 D N 0.831 121.243 120.400 0.020 0.000 2.103 116 D HA -0.093 4.547 4.640 0.000 0.000 0.199 116 D C 0.319 176.627 176.300 0.014 0.000 0.978 116 D CA 1.058 55.068 54.000 0.015 0.000 0.829 116 D CB -0.133 40.675 40.800 0.012 0.000 0.981 116 D HN 0.212 nan 8.370 nan 0.000 0.464 117 D N 0.956 121.364 120.400 0.014 0.000 2.344 117 D HA 0.115 4.755 4.640 0.000 0.000 0.239 117 D C -0.461 175.844 176.300 0.008 0.000 1.064 117 D CA -0.299 53.707 54.000 0.010 0.000 0.829 117 D CB 1.520 42.324 40.800 0.006 0.000 1.129 117 D HN -0.085 nan 8.370 nan 0.000 0.506 118 S N 1.929 117.633 115.700 0.006 0.000 2.585 118 S HA 0.700 5.170 4.470 0.000 0.000 0.273 118 S C 0.072 174.663 174.600 -0.014 0.000 1.339 118 S CA -0.656 57.545 58.200 0.001 0.000 1.028 118 S CB 1.807 65.010 63.200 0.004 0.000 0.906 118 S HN 0.579 nan 8.310 nan 0.000 0.528 119 A N 0.000 122.803 122.820 -0.029 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 119 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486