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 3ccj_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 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N 0.159 120.559 120.400 -0.001 0.000 2.348 2 K HA 0.336 4.656 4.320 0.000 0.000 0.194 2 K C 0.147 176.747 176.600 -0.001 0.000 1.052 2 K CA -0.163 56.124 56.287 -0.001 0.000 1.004 2 K CB -0.172 32.328 32.500 -0.000 0.000 0.873 2 K HN 0.540 nan 8.250 nan 0.000 0.523 3 Q N 1.999 121.798 119.800 -0.001 0.000 2.271 3 Q HA 0.067 4.407 4.340 0.000 0.000 0.273 3 Q C -2.005 173.994 176.000 -0.002 0.000 1.051 3 Q CA -1.611 54.191 55.803 -0.002 0.000 0.901 3 Q CB 0.863 29.600 28.738 -0.002 0.000 1.174 3 Q HN 0.075 nan 8.270 nan 0.000 0.385 4 P HA -0.178 nan 4.420 nan 0.000 0.221 4 P C 0.332 177.630 177.300 -0.003 0.000 1.145 4 P CA 1.062 64.161 63.100 -0.003 0.000 0.795 4 P CB 0.362 32.060 31.700 -0.002 0.000 0.775 5 D N -0.262 120.136 120.400 -0.003 0.000 2.077 5 D HA -0.131 4.509 4.640 0.000 0.000 0.193 5 D C 1.852 178.149 176.300 -0.005 0.000 0.989 5 D CA 1.212 55.210 54.000 -0.004 0.000 0.831 5 D CB -0.268 40.531 40.800 -0.003 0.000 0.979 5 D HN 0.039 nan 8.370 nan 0.000 0.449 6 K N 0.116 120.513 120.400 -0.004 0.000 2.147 6 K HA -0.138 4.182 4.320 0.000 0.000 0.205 6 K C 2.155 178.751 176.600 -0.007 0.000 1.049 6 K CA 0.680 56.964 56.287 -0.005 0.000 0.936 6 K CB -0.026 32.471 32.500 -0.004 0.000 0.722 6 K HN 0.204 nan 8.250 nan 0.000 0.446 7 Q N 0.970 120.767 119.800 -0.006 0.000 1.975 7 Q HA -0.157 4.183 4.340 0.000 0.000 0.205 7 Q C 2.135 178.130 176.000 -0.009 0.000 0.990 7 Q CA 1.650 57.449 55.803 -0.007 0.000 0.845 7 Q CB -0.326 28.409 28.738 -0.006 0.000 0.913 7 Q HN 0.347 nan 8.270 nan 0.000 0.420 8 R N 0.599 121.094 120.500 -0.009 0.000 2.081 8 R HA -0.124 4.216 4.340 0.000 0.000 0.235 8 R C 2.381 178.673 176.300 -0.012 0.000 1.131 8 R CA 1.324 57.417 56.100 -0.010 0.000 0.960 8 R CB -0.310 29.985 30.300 -0.008 0.000 0.856 8 R HN 0.201 nan 8.270 nan 0.000 0.436 9 K N 1.092 121.485 120.400 -0.011 0.000 2.059 9 K HA -0.212 4.108 4.320 0.000 0.000 0.212 9 K C 2.235 178.826 176.600 -0.015 0.000 1.050 9 K CA 2.250 58.531 56.287 -0.012 0.000 0.927 9 K CB -0.059 32.436 32.500 -0.009 0.000 0.714 9 K HN 0.247 nan 8.250 nan 0.000 0.447 10 S N 0.269 115.960 115.700 -0.016 0.000 2.355 10 S HA -0.189 4.281 4.470 0.000 0.000 0.222 10 S C 2.001 176.583 174.600 -0.029 0.000 1.031 10 S CA 1.057 59.244 58.200 -0.021 0.000 0.993 10 S CB -0.428 62.761 63.200 -0.019 0.000 0.859 10 S HN 0.417 nan 8.310 nan 0.000 0.453 11 Q N 0.721 120.505 119.800 -0.026 0.000 2.124 11 Q HA 0.030 4.370 4.340 0.000 0.000 0.202 11 Q C 2.543 178.523 176.000 -0.033 0.000 0.977 11 Q CA 1.159 56.943 55.803 -0.031 0.000 0.850 11 Q CB -0.160 28.564 28.738 -0.024 0.000 0.901 11 Q HN 0.535 nan 8.270 nan 0.000 0.429 12 R N 0.318 120.802 120.500 -0.027 0.000 2.119 12 R HA 0.040 4.380 4.340 0.000 0.000 0.222 12 R C 0.996 177.278 176.300 -0.029 0.000 1.088 12 R CA 0.674 56.758 56.100 -0.026 0.000 0.984 12 R CB 0.275 30.564 30.300 -0.019 0.000 0.884 12 R HN 0.060 nan 8.270 nan 0.000 0.447 13 R N 0.351 120.835 120.500 -0.028 0.000 2.702 13 R HA 0.272 4.612 4.340 0.000 0.000 0.314 13 R C -0.598 175.680 176.300 -0.036 0.000 1.152 13 R CA -0.308 55.775 56.100 -0.027 0.000 1.097 13 R CB 1.182 31.471 30.300 -0.019 0.000 1.343 13 R HN 0.009 nan 8.270 nan 0.000 0.575 14 A N 2.204 124.993 122.820 -0.052 0.000 2.362 14 A HA 0.336 4.656 4.320 0.000 0.000 0.276 14 A C -2.184 175.345 177.584 -0.092 0.000 1.153 14 A CA -1.544 50.446 52.037 -0.078 0.000 0.813 14 A CB 0.105 19.048 19.000 -0.096 0.000 1.081 14 A HN 0.026 nan 8.150 nan 0.000 0.507 15 P HA 0.064 nan 4.420 nan 0.000 0.260 15 P C 1.259 178.498 177.300 -0.101 0.000 1.207 15 P CA -0.005 63.063 63.100 -0.054 0.000 0.780 15 P CB 0.346 32.056 31.700 0.016 0.000 0.789 16 L N 2.661 123.852 121.223 -0.054 0.000 2.411 16 L HA -0.404 3.936 4.340 0.000 0.000 0.234 16 L C 2.604 179.375 176.870 -0.164 0.000 1.140 16 L CA 2.393 57.184 54.840 -0.083 0.000 0.850 16 L CB -0.940 41.108 42.059 -0.017 0.000 0.970 16 L HN 0.699 nan 8.230 nan 0.000 0.441 17 H N -0.726 118.286 119.070 -0.097 0.000 2.421 17 H HA -0.151 4.405 4.556 0.000 0.000 0.298 17 H C 1.622 176.960 175.328 0.016 0.000 1.087 17 H CA 1.661 57.699 56.048 -0.016 0.000 1.330 17 H CB -0.519 29.311 29.762 0.113 0.000 1.388 17 H HN 0.589 nan 8.280 nan 0.000 0.526 18 E N 0.641 120.446 120.200 -0.659 0.000 2.511 18 E HA 0.015 4.365 4.350 0.000 0.000 0.196 18 E C 1.766 178.238 176.600 -0.213 0.000 1.066 18 E CA -0.148 55.996 56.400 -0.426 0.000 0.871 18 E CB 0.192 29.611 29.700 -0.467 0.000 0.863 18 E HN 0.510 nan 8.360 nan 0.000 0.520 19 R N -0.481 119.876 120.500 -0.238 0.000 2.280 19 R HA 0.048 4.388 4.340 0.000 0.000 0.195 19 R C 1.580 177.795 176.300 -0.141 0.000 0.935 19 R CA 0.103 56.094 56.100 -0.181 0.000 1.033 19 R CB 0.141 30.326 30.300 -0.191 0.000 0.964 19 R HN 0.260 nan 8.270 nan 0.000 0.489 20 H N 2.168 121.213 119.070 -0.041 0.000 2.319 20 H HA -0.139 4.417 4.556 0.000 0.000 0.299 20 H C 1.872 177.184 175.328 -0.026 0.000 1.092 20 H CA 1.686 57.721 56.048 -0.022 0.000 1.302 20 H CB 0.082 29.841 29.762 -0.004 0.000 1.373 20 H HN 0.260 nan 8.280 nan 0.000 0.497 21 K N 1.001 121.456 120.400 0.092 0.000 2.280 21 K HA -0.134 4.186 4.320 0.000 0.000 0.202 21 K C 1.552 178.160 176.600 0.013 0.000 1.047 21 K CA 1.275 57.586 56.287 0.040 0.000 0.942 21 K CB -0.138 32.372 32.500 0.018 0.000 0.739 21 K HN 0.342 nan 8.250 nan 0.000 0.457 22 Q N 1.140 120.937 119.800 -0.005 0.000 2.444 22 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 22 Q C 0.714 176.709 176.000 -0.008 0.000 0.948 22 Q CA 0.614 56.408 55.803 -0.016 0.000 0.946 22 Q CB 0.646 29.362 28.738 -0.036 0.000 1.027 22 Q HN 0.344 nan 8.270 nan 0.000 0.513 23 V N -2.188 117.730 119.914 0.007 0.000 2.854 23 V HA 0.370 4.490 4.120 0.000 0.000 0.366 23 V C -0.122 175.984 176.094 0.019 0.000 1.322 23 V CA -0.604 61.702 62.300 0.011 0.000 1.243 23 V CB -0.123 31.708 31.823 0.014 0.000 1.337 23 V HN 0.059 nan 8.190 nan 0.000 0.585 24 R N 1.388 121.897 120.500 0.015 0.000 2.428 24 R HA 0.889 5.229 4.340 0.000 0.000 0.294 24 R C -0.219 176.085 176.300 0.007 0.000 1.000 24 R CA 0.202 56.309 56.100 0.012 0.000 0.960 24 R CB 2.129 32.436 30.300 0.012 0.000 1.076 24 R HN 0.582 nan 8.270 nan 0.000 0.475 25 A N 1.131 123.953 122.820 0.004 0.000 2.498 25 A HA 0.409 4.729 4.320 0.000 0.000 0.298 25 A C -0.422 177.165 177.584 0.005 0.000 1.075 25 A CA -0.651 51.389 52.037 0.005 0.000 0.714 25 A CB 1.876 20.879 19.000 0.005 0.000 1.299 25 A HN 0.594 nan 8.150 nan 0.000 0.407 26 T N 1.251 115.810 114.554 0.009 0.000 2.926 26 T HA 0.466 4.816 4.350 0.000 0.000 0.307 26 T C 0.203 174.912 174.700 0.014 0.000 1.059 26 T CA 0.038 62.145 62.100 0.012 0.000 1.122 26 T CB -0.480 68.396 68.868 0.014 0.000 0.972 26 T HN 0.430 nan 8.240 nan 0.000 0.545 27 L N 3.429 124.664 121.223 0.019 0.000 2.469 27 L HA 0.438 4.778 4.340 0.000 0.000 0.253 27 L C 1.360 178.249 176.870 0.032 0.000 1.143 27 L CA -0.940 53.916 54.840 0.028 0.000 0.804 27 L CB 1.019 43.103 42.059 0.043 0.000 1.214 27 L HN 0.868 nan 8.230 nan 0.000 0.476 28 S N -0.018 115.706 115.700 0.039 0.000 2.632 28 S HA 0.365 4.835 4.470 0.000 0.000 0.267 28 S C 0.938 175.560 174.600 0.036 0.000 1.193 28 S CA -0.067 58.153 58.200 0.034 0.000 1.003 28 S CB 0.934 64.155 63.200 0.035 0.000 1.073 28 S HN 0.652 nan 8.310 nan 0.000 0.553 29 A N 0.705 123.542 122.820 0.029 0.000 1.854 29 A HA -0.007 4.313 4.320 0.000 0.000 0.214 29 A C 1.762 179.362 177.584 0.026 0.000 1.192 29 A CA 1.715 53.766 52.037 0.024 0.000 0.611 29 A CB -1.599 17.411 19.000 0.017 0.000 0.832 29 A HN 0.829 nan 8.150 nan 0.000 0.442 30 D N 0.311 120.727 120.400 0.027 0.000 2.106 30 D HA -0.169 4.471 4.640 0.000 0.000 0.191 30 D C 1.890 178.213 176.300 0.039 0.000 0.997 30 D CA 1.444 55.458 54.000 0.023 0.000 0.834 30 D CB -0.471 40.344 40.800 0.024 0.000 0.956 30 D HN 0.418 nan 8.370 nan 0.000 0.448 31 L N 0.151 121.421 121.223 0.080 0.000 2.042 31 L HA -0.162 4.178 4.340 0.000 0.000 0.210 31 L C 2.480 179.448 176.870 0.164 0.000 1.076 31 L CA 1.325 56.263 54.840 0.163 0.000 0.749 31 L CB -0.351 41.798 42.059 0.151 0.000 0.893 31 L HN -0.014 nan 8.230 nan 0.000 0.432 32 R N -0.467 120.090 120.500 0.094 0.000 2.189 32 R HA -0.180 4.160 4.340 0.000 0.000 0.223 32 R C 2.141 178.472 176.300 0.050 0.000 1.092 32 R CA 1.094 57.239 56.100 0.075 0.000 0.989 32 R CB -0.119 30.209 30.300 0.047 0.000 0.876 32 R HN 0.313 nan 8.270 nan 0.000 0.457 33 E N 1.134 121.350 120.200 0.026 0.000 2.042 33 E HA -0.154 4.196 4.350 0.000 0.000 0.189 33 E C 1.762 178.330 176.600 -0.053 0.000 0.974 33 E CA 1.189 57.584 56.400 -0.009 0.000 0.806 33 E CB 0.062 29.753 29.700 -0.015 0.000 0.769 33 E HN 0.246 nan 8.360 nan 0.000 0.451 34 E N -1.058 119.081 120.200 -0.102 0.000 2.038 34 E HA -0.206 4.144 4.350 0.000 0.000 0.195 34 E C 1.309 177.655 176.600 -0.423 0.000 1.000 34 E CA 1.407 57.619 56.400 -0.312 0.000 0.803 34 E CB -0.162 29.251 29.700 -0.478 0.000 0.750 34 E HN 0.431 nan 8.360 nan 0.000 0.448 35 Y N -0.933 119.367 120.300 0.000 0.000 2.457 35 Y HA 0.295 4.845 4.550 0.000 0.000 0.263 35 Y C 1.095 176.995 175.900 -0.000 0.000 1.164 35 Y CA 0.231 58.331 58.100 -0.001 0.000 1.274 35 Y CB 1.048 39.507 38.460 -0.001 0.000 1.097 35 Y HN 0.197 nan 8.280 nan 0.000 0.523 36 G N 1.252 110.108 108.800 0.094 0.000 2.324 36 G HA2 -0.228 3.732 3.960 0.000 0.000 0.292 36 G HA3 -0.228 3.732 3.960 0.000 0.000 0.292 36 G C -0.240 174.701 174.900 0.069 0.000 1.079 36 G CA 0.403 45.540 45.100 0.061 0.000 1.026 36 G HN 0.437 nan 8.290 nan 0.000 0.506 37 Q N -1.929 117.918 119.800 0.078 0.000 3.111 37 Q HA 0.753 5.093 4.340 0.000 0.000 0.372 37 Q C 1.217 177.245 176.000 0.046 0.000 0.781 37 Q CA -0.642 55.195 55.803 0.057 0.000 0.866 37 Q CB 1.062 29.835 28.738 0.059 0.000 1.351 37 Q HN 0.221 nan 8.270 nan 0.000 0.453 38 R N -0.626 119.895 120.500 0.036 0.000 2.624 38 R HA 0.148 4.488 4.340 0.000 0.000 0.176 38 R C -0.851 175.462 176.300 0.023 0.000 0.956 38 R CA 0.462 56.580 56.100 0.029 0.000 1.723 38 R CB 0.755 31.068 30.300 0.022 0.000 1.693 38 R HN 0.736 nan 8.270 nan 0.000 0.520 39 N N -0.348 118.362 118.700 0.016 0.000 2.853 39 N HA 0.444 5.184 4.740 0.000 0.000 0.258 39 N C -1.696 173.811 175.510 -0.006 0.000 1.444 39 N CA -0.700 52.353 53.050 0.006 0.000 0.837 39 N CB 2.690 41.181 38.487 0.007 0.000 1.489 39 N HN -0.085 nan 8.380 nan 0.000 0.529 40 V N -0.474 119.431 119.914 -0.015 0.000 3.167 40 V HA 0.357 4.477 4.120 0.000 0.000 0.293 40 V C -1.012 175.069 176.094 -0.022 0.000 1.379 40 V CA -0.916 61.365 62.300 -0.032 0.000 1.019 40 V CB 2.311 34.094 31.823 -0.066 0.000 1.115 40 V HN 0.823 nan 8.190 nan 0.000 0.442 41 R N 3.889 124.376 120.500 -0.023 0.000 2.459 41 R HA 0.270 4.610 4.340 0.000 0.000 0.301 41 R C -0.491 175.804 176.300 -0.007 0.000 1.286 41 R CA -0.165 55.935 56.100 -0.000 0.000 1.046 41 R CB -0.232 30.073 30.300 0.009 0.000 1.071 41 R HN 0.751 nan 8.270 nan 0.000 0.512 42 V N 4.262 124.174 119.914 -0.004 0.000 2.699 42 V HA -0.155 3.965 4.120 0.000 0.000 0.296 42 V C 0.693 176.785 176.094 -0.003 0.000 1.030 42 V CA 0.445 62.740 62.300 -0.007 0.000 1.219 42 V CB -0.655 31.168 31.823 -0.000 0.000 0.848 42 V HN 0.679 nan 8.190 nan 0.000 0.468 43 N N 3.412 122.103 118.700 -0.014 0.000 2.508 43 N HA 0.440 5.180 4.740 0.000 0.000 0.285 43 N C 0.912 176.418 175.510 -0.006 0.000 1.144 43 N CA 0.032 53.075 53.050 -0.011 0.000 0.978 43 N CB 1.867 40.339 38.487 -0.025 0.000 1.180 43 N HN 0.802 nan 8.380 nan 0.000 0.484 44 A N 0.896 123.715 122.820 -0.003 0.000 2.215 44 A HA 0.116 4.436 4.320 0.000 0.000 0.208 44 A C 1.355 178.939 177.584 -0.001 0.000 1.296 44 A CA 0.811 52.847 52.037 -0.001 0.000 0.918 44 A CB -0.791 18.207 19.000 -0.003 0.000 0.806 44 A HN 0.782 nan 8.150 nan 0.000 0.490 45 G N -1.411 107.386 108.800 -0.005 0.000 2.707 45 G HA2 0.138 4.098 3.960 0.000 0.000 0.198 45 G HA3 0.138 4.098 3.960 0.000 0.000 0.198 45 G C 0.135 175.032 174.900 -0.005 0.000 1.065 45 G CA -0.010 45.087 45.100 -0.005 0.000 0.763 45 G HN 0.396 nan 8.290 nan 0.000 0.625 46 D N 1.010 121.405 120.400 -0.010 0.000 2.319 46 D HA 0.299 4.939 4.640 0.000 0.000 0.235 46 D C -0.006 176.293 176.300 -0.001 0.000 1.304 46 D CA 0.920 54.914 54.000 -0.010 0.000 0.894 46 D CB 0.522 41.312 40.800 -0.016 0.000 1.183 46 D HN -0.013 nan 8.370 nan 0.000 0.472 47 T N -0.236 114.319 114.554 0.002 0.000 2.893 47 T HA 0.553 4.903 4.350 0.000 0.000 0.293 47 T C -0.765 173.940 174.700 0.008 0.000 1.027 47 T CA -0.597 61.507 62.100 0.007 0.000 0.988 47 T CB 2.054 70.928 68.868 0.011 0.000 1.043 47 T HN 0.148 nan 8.240 nan 0.000 0.461 48 V N 2.278 122.198 119.914 0.010 0.000 3.188 48 V HA 0.721 4.841 4.120 0.000 0.000 0.305 48 V C -1.708 174.396 176.094 0.017 0.000 1.232 48 V CA -1.046 61.261 62.300 0.012 0.000 1.043 48 V CB 2.392 34.220 31.823 0.008 0.000 1.068 48 V HN 1.025 nan 8.190 nan 0.000 0.439 49 E N 2.886 123.098 120.200 0.019 0.000 2.187 49 E HA 0.662 5.012 4.350 0.000 0.000 0.268 49 E C -1.384 175.234 176.600 0.029 0.000 0.896 49 E CA -0.793 55.622 56.400 0.026 0.000 0.766 49 E CB 2.060 31.775 29.700 0.025 0.000 1.142 49 E HN 0.410 nan 8.360 nan 0.000 0.408 50 V N 5.183 125.121 119.914 0.041 0.000 2.439 50 V HA 0.005 4.125 4.120 0.000 0.000 0.271 50 V C 0.918 177.042 176.094 0.051 0.000 1.040 50 V CA 0.007 62.339 62.300 0.052 0.000 1.002 50 V CB 0.187 32.065 31.823 0.092 0.000 1.000 50 V HN 0.810 nan 8.190 nan 0.000 0.477 51 L N 4.022 125.270 121.223 0.041 0.000 2.585 51 L HA 0.228 4.568 4.340 0.000 0.000 0.226 51 L C 1.957 178.849 176.870 0.037 0.000 1.113 51 L CA 0.216 55.077 54.840 0.035 0.000 0.876 51 L CB -0.065 42.009 42.059 0.026 0.000 1.072 51 L HN 0.588 nan 8.230 nan 0.000 0.468 52 R N -0.311 120.217 120.500 0.047 0.000 2.610 52 R HA 0.281 4.621 4.340 0.000 0.000 0.171 52 R C 1.187 177.524 176.300 0.062 0.000 0.892 52 R CA 0.718 56.845 56.100 0.046 0.000 1.086 52 R CB -0.832 29.490 30.300 0.037 0.000 1.320 52 R HN 0.147 nan 8.270 nan 0.000 0.582 53 G N 1.652 110.509 108.800 0.095 0.000 2.443 53 G HA2 -0.120 3.840 3.960 0.000 0.000 0.286 53 G HA3 -0.120 3.840 3.960 0.000 0.000 0.286 53 G C 0.289 175.257 174.900 0.113 0.000 1.393 53 G CA 0.113 45.293 45.100 0.134 0.000 1.080 53 G HN 0.135 nan 8.290 nan 0.000 0.566 54 D N -0.699 119.766 120.400 0.109 0.000 2.310 54 D HA -0.035 4.605 4.640 0.000 0.000 0.212 54 D C 1.664 177.809 176.300 -0.258 0.000 0.965 54 D CA 0.830 54.762 54.000 -0.114 0.000 0.879 54 D CB -0.031 40.622 40.800 -0.245 0.000 0.921 54 D HN 0.259 nan 8.370 nan 0.000 0.510 55 F N 0.907 120.852 119.950 -0.007 0.000 2.660 55 F HA 0.312 4.839 4.527 0.000 0.000 0.302 55 F C 1.205 177.003 175.800 -0.005 0.000 1.103 55 F CA -0.722 57.273 58.000 -0.008 0.000 1.340 55 F CB -0.499 38.494 39.000 -0.012 0.000 1.048 55 F HN -0.243 nan 8.300 nan 0.000 0.551 56 A N 0.308 123.202 122.820 0.122 0.000 2.540 56 A HA 0.422 4.742 4.320 0.000 0.000 0.239 56 A C 1.531 179.146 177.584 0.052 0.000 1.061 56 A CA 0.987 53.070 52.037 0.078 0.000 0.758 56 A CB -0.563 18.465 19.000 0.046 0.000 0.991 56 A HN 0.874 nan 8.150 nan 0.000 0.502 57 G N 1.378 110.207 108.800 0.049 0.000 2.490 57 G HA2 -0.201 3.759 3.960 0.000 0.000 0.214 57 G HA3 -0.201 3.759 3.960 0.000 0.000 0.214 57 G C 0.256 175.182 174.900 0.042 0.000 1.151 57 G CA 0.267 45.388 45.100 0.035 0.000 0.684 57 G HN 0.890 nan 8.290 nan 0.000 0.518 58 E N 1.505 121.741 120.200 0.061 0.000 2.422 58 E HA 0.453 4.803 4.350 0.000 0.000 0.260 58 E C 0.023 176.657 176.600 0.056 0.000 1.108 58 E CA 0.541 56.980 56.400 0.066 0.000 0.943 58 E CB 0.559 30.321 29.700 0.104 0.000 0.961 58 E HN 0.583 nan 8.360 nan 0.000 0.443 59 E N -0.608 119.618 120.200 0.044 0.000 2.336 59 E HA 0.660 5.010 4.350 0.000 0.000 0.267 59 E C -0.516 176.100 176.600 0.028 0.000 0.906 59 E CA -0.769 55.650 56.400 0.032 0.000 0.781 59 E CB 2.195 31.910 29.700 0.026 0.000 1.261 59 E HN 0.546 nan 8.360 nan 0.000 0.436 60 G N 0.625 109.437 108.800 0.019 0.000 2.550 60 G HA2 0.189 4.149 3.960 0.000 0.000 0.293 60 G HA3 0.189 4.149 3.960 0.000 0.000 0.293 60 G C -1.578 173.328 174.900 0.010 0.000 1.402 60 G CA -0.667 44.441 45.100 0.014 0.000 0.784 60 G HN 0.419 nan 8.290 nan 0.000 0.482 61 E N -0.184 120.021 120.200 0.009 0.000 2.249 61 E HA 0.404 4.754 4.350 0.000 0.000 0.280 61 E C -0.151 176.455 176.600 0.011 0.000 1.016 61 E CA -0.554 55.852 56.400 0.009 0.000 0.830 61 E CB 1.666 31.372 29.700 0.010 0.000 1.081 61 E HN 0.146 nan 8.360 nan 0.000 0.395 62 V N 7.286 127.207 119.914 0.011 0.000 2.304 62 V HA -0.077 4.043 4.120 0.000 0.000 0.239 62 V C 1.401 177.508 176.094 0.022 0.000 1.201 62 V CA 0.074 62.384 62.300 0.016 0.000 1.254 62 V CB -0.654 31.174 31.823 0.009 0.000 1.335 62 V HN 0.726 nan 8.190 nan 0.000 0.491 63 I N 2.405 122.997 120.570 0.036 0.000 2.700 63 I HA -0.040 4.130 4.170 0.000 0.000 0.261 63 I C 1.006 177.147 176.117 0.040 0.000 1.219 63 I CA 1.033 62.359 61.300 0.043 0.000 1.463 63 I CB -1.373 36.662 38.000 0.058 0.000 1.092 63 I HN 0.756 nan 8.210 nan 0.000 0.452 64 N N -0.920 117.803 118.700 0.040 0.000 2.935 64 N HA 0.413 5.153 4.740 0.000 0.000 0.248 64 N C -1.719 173.766 175.510 -0.041 0.000 1.276 64 N CA -0.373 52.661 53.050 -0.026 0.000 0.906 64 N CB 1.928 40.346 38.487 -0.114 0.000 1.564 64 N HN -0.271 nan 8.380 nan 0.000 0.500 65 V N 1.840 121.716 119.914 -0.063 0.000 2.532 65 V HA 0.353 4.473 4.120 0.000 0.000 0.294 65 V C -1.387 174.666 176.094 -0.069 0.000 1.036 65 V CA -0.656 61.615 62.300 -0.048 0.000 0.876 65 V CB 1.411 33.228 31.823 -0.010 0.000 1.012 65 V HN 0.719 nan 8.190 nan 0.000 0.432 66 D N 4.092 124.438 120.400 -0.090 0.000 2.392 66 D HA 0.427 5.067 4.640 0.000 0.000 0.228 66 D C 0.869 177.126 176.300 -0.072 0.000 1.074 66 D CA -0.293 53.653 54.000 -0.091 0.000 0.838 66 D CB 1.773 42.501 40.800 -0.121 0.000 1.067 66 D HN 0.408 nan 8.370 nan 0.000 0.511 67 L N 2.495 123.671 121.223 -0.078 0.000 2.217 67 L HA -0.024 4.316 4.340 0.000 0.000 0.211 67 L C 1.816 178.634 176.870 -0.088 0.000 1.107 67 L CA 0.370 55.150 54.840 -0.100 0.000 0.783 67 L CB -0.165 41.797 42.059 -0.162 0.000 0.919 67 L HN 0.376 nan 8.230 nan 0.000 0.442 68 D N 1.179 121.535 120.400 -0.073 0.000 2.087 68 D HA -0.206 4.434 4.640 0.000 0.000 0.192 68 D C 2.020 178.289 176.300 -0.051 0.000 0.993 68 D CA 1.633 55.598 54.000 -0.059 0.000 0.828 68 D CB 0.154 40.924 40.800 -0.050 0.000 0.968 68 D HN 0.152 nan 8.370 nan 0.000 0.448 69 K N -0.691 119.681 120.400 -0.048 0.000 2.400 69 K HA 0.363 4.683 4.320 0.000 0.000 0.194 69 K C 0.482 177.060 176.600 -0.035 0.000 1.033 69 K CA 0.601 56.866 56.287 -0.036 0.000 1.021 69 K CB 0.430 32.912 32.500 -0.030 0.000 0.808 69 K HN 0.175 nan 8.250 nan 0.000 0.505 70 A N 0.979 123.772 122.820 -0.045 0.000 2.648 70 A HA -0.124 4.196 4.320 0.000 0.000 0.297 70 A C -0.283 177.286 177.584 -0.025 0.000 1.467 70 A CA 0.397 52.410 52.037 -0.040 0.000 0.731 70 A CB -2.032 16.945 19.000 -0.039 0.000 1.085 70 A HN 0.055 nan 8.150 nan 0.000 0.437 71 V N 1.090 120.989 119.914 -0.026 0.000 2.971 71 V HA 0.767 4.887 4.120 0.000 0.000 0.309 71 V C 0.238 176.330 176.094 -0.004 0.000 1.130 71 V CA -0.167 62.129 62.300 -0.006 0.000 0.964 71 V CB 2.304 34.133 31.823 0.010 0.000 1.029 71 V HN 1.075 nan 8.190 nan 0.000 0.427 72 I N -0.409 120.177 120.570 0.027 0.000 2.493 72 I HA 0.697 4.867 4.170 0.000 0.000 0.298 72 I C -0.888 175.317 176.117 0.147 0.000 0.998 72 I CA -0.617 60.709 61.300 0.044 0.000 1.137 72 I CB 1.858 39.872 38.000 0.023 0.000 1.310 72 I HN 0.541 nan 8.210 nan 0.000 0.445 73 H N 4.637 123.678 119.070 -0.048 0.000 2.597 73 H HA 0.562 5.118 4.556 0.000 0.000 0.303 73 H C -0.651 174.643 175.328 -0.057 0.000 1.057 73 H CA -0.576 55.435 56.048 -0.061 0.000 1.261 73 H CB 1.577 31.311 29.762 -0.048 0.000 1.397 73 H HN 0.428 nan 8.280 nan 0.000 0.461 74 V N 3.399 123.307 119.914 -0.009 0.000 2.532 74 V HA 0.115 4.235 4.120 0.000 0.000 0.295 74 V C 0.731 176.794 176.094 -0.051 0.000 1.041 74 V CA -1.011 61.275 62.300 -0.024 0.000 0.926 74 V CB 1.732 33.532 31.823 -0.039 0.000 0.992 74 V HN 0.739 nan 8.190 nan 0.000 0.457 75 E N 2.762 122.950 120.200 -0.020 0.000 2.481 75 E HA -0.053 4.297 4.350 0.000 0.000 0.263 75 E C 0.273 176.859 176.600 -0.023 0.000 0.992 75 E CA 0.487 56.875 56.400 -0.019 0.000 0.938 75 E CB 0.211 29.912 29.700 0.001 0.000 0.933 75 E HN 0.779 nan 8.360 nan 0.000 0.453 76 D N 1.016 121.403 120.400 -0.022 0.000 2.880 76 D HA -0.181 4.459 4.640 0.000 0.000 0.198 76 D C -0.557 175.751 176.300 0.014 0.000 1.059 76 D CA 0.911 54.916 54.000 0.008 0.000 1.019 76 D CB -0.909 39.913 40.800 0.036 0.000 1.112 76 D HN 0.203 nan 8.370 nan 0.000 0.424 77 V N 2.025 121.874 119.914 -0.107 0.000 2.313 77 V HA 0.340 4.460 4.120 0.000 0.000 0.252 77 V C 0.997 176.861 176.094 -0.385 0.000 1.112 77 V CA 0.791 62.877 62.300 -0.356 0.000 0.984 77 V CB 0.588 32.110 31.823 -0.503 0.000 1.157 77 V HN 0.316 nan 8.190 nan 0.000 0.493 78 T N 2.814 117.298 114.554 -0.117 0.000 2.888 78 T HA 0.853 5.203 4.350 0.000 0.000 0.288 78 T C -0.818 173.950 174.700 0.114 0.000 1.063 78 T CA -0.890 61.183 62.100 -0.045 0.000 1.010 78 T CB 2.131 71.004 68.868 0.008 0.000 1.214 78 T HN 0.192 nan 8.240 nan 0.000 0.533 79 L N 0.264 121.516 121.223 0.048 0.000 2.388 79 L HA 0.573 4.913 4.340 0.000 0.000 0.264 79 L C -0.375 176.519 176.870 0.041 0.000 0.998 79 L CA -0.915 53.972 54.840 0.078 0.000 0.817 79 L CB 2.456 44.545 42.059 0.050 0.000 1.338 79 L HN 0.803 nan 8.230 nan 0.000 0.414 80 E N 2.991 123.215 120.200 0.041 0.000 2.055 80 E HA 0.231 4.581 4.350 0.000 0.000 0.274 80 E C -0.737 175.874 176.600 0.018 0.000 0.949 80 E CA -0.530 55.885 56.400 0.024 0.000 0.775 80 E CB 0.958 30.671 29.700 0.022 0.000 1.097 80 E HN 0.358 nan 8.360 nan 0.000 0.404 81 K N 1.618 122.026 120.400 0.013 0.000 2.286 81 K HA 0.031 4.351 4.320 0.000 0.000 0.256 81 K C 1.189 177.794 176.600 0.010 0.000 0.999 81 K CA 0.160 56.454 56.287 0.011 0.000 0.908 81 K CB 0.598 33.103 32.500 0.009 0.000 0.981 81 K HN 0.510 nan 8.250 nan 0.000 0.500 82 T N 1.071 115.630 114.554 0.009 0.000 2.699 82 T HA -0.177 4.173 4.350 0.000 0.000 0.268 82 T C 0.883 175.587 174.700 0.006 0.000 1.036 82 T CA 1.879 63.983 62.100 0.007 0.000 1.147 82 T CB -0.368 68.504 68.868 0.006 0.000 0.862 82 T HN 0.708 nan 8.240 nan 0.000 0.446 83 D N 0.983 121.387 120.400 0.006 0.000 2.490 83 D HA 0.243 4.883 4.640 0.000 0.000 0.255 83 D C 1.468 177.772 176.300 0.006 0.000 1.248 83 D CA 0.511 54.514 54.000 0.006 0.000 0.887 83 D CB -1.142 39.661 40.800 0.005 0.000 0.978 83 D HN 0.447 nan 8.370 nan 0.000 0.491 84 G N 0.174 108.977 108.800 0.006 0.000 2.382 84 G HA2 -0.431 3.529 3.960 0.000 0.000 0.259 84 G HA3 -0.431 3.529 3.960 0.000 0.000 0.259 84 G C 0.241 175.146 174.900 0.008 0.000 1.009 84 G CA 0.471 45.575 45.100 0.007 0.000 0.625 84 G HN 0.649 nan 8.290 nan 0.000 0.541 85 E N 1.084 121.289 120.200 0.007 0.000 2.452 85 E HA 0.317 4.667 4.350 0.000 0.000 0.261 85 E C 0.008 176.612 176.600 0.007 0.000 0.987 85 E CA 0.023 56.427 56.400 0.007 0.000 0.926 85 E CB 0.240 29.944 29.700 0.006 0.000 0.934 85 E HN 0.295 nan 8.360 nan 0.000 0.452 86 E N 3.572 123.776 120.200 0.006 0.000 2.130 86 E HA 0.211 4.561 4.350 0.000 0.000 0.284 86 E C -1.059 175.537 176.600 -0.008 0.000 1.018 86 E CA -0.596 55.807 56.400 0.004 0.000 0.817 86 E CB 1.055 30.759 29.700 0.007 0.000 1.078 86 E HN 0.369 nan 8.360 nan 0.000 0.396 87 V N 2.530 122.434 119.914 -0.016 0.000 2.881 87 V HA 0.769 4.889 4.120 0.000 0.000 0.316 87 V C -2.301 173.734 176.094 -0.098 0.000 1.070 87 V CA -2.489 59.788 62.300 -0.039 0.000 0.976 87 V CB 1.514 33.324 31.823 -0.022 0.000 1.038 87 V HN 0.586 nan 8.190 nan 0.000 0.446 88 P HA 0.296 nan 4.420 nan 0.000 0.274 88 P C -1.180 175.907 177.300 -0.356 0.000 1.246 88 P CA -0.314 62.549 63.100 -0.395 0.000 0.795 88 P CB 0.958 32.159 31.700 -0.832 0.000 1.006 89 R N 2.162 122.404 120.500 -0.429 0.000 2.371 89 R HA 0.458 4.798 4.340 0.000 0.000 0.312 89 R C -2.669 173.456 176.300 -0.292 0.000 0.980 89 R CA -2.777 53.126 56.100 -0.328 0.000 0.867 89 R CB -0.340 29.687 30.300 -0.453 0.000 1.163 89 R HN 0.224 nan 8.270 nan 0.000 0.492 90 P HA -0.018 nan 4.420 nan 0.000 0.257 90 P C -0.667 176.611 177.300 -0.037 0.000 1.189 90 P CA 0.435 63.544 63.100 0.014 0.000 0.780 90 P CB 0.353 32.092 31.700 0.064 0.000 0.772 91 L N 3.000 124.203 121.223 -0.034 0.000 2.360 91 L HA 0.384 4.724 4.340 0.000 0.000 0.271 91 L C 0.775 177.640 176.870 -0.008 0.000 1.057 91 L CA -0.634 54.180 54.840 -0.043 0.000 0.803 91 L CB 1.174 43.193 42.059 -0.067 0.000 1.207 91 L HN 0.286 nan 8.230 nan 0.000 0.445 92 D N 0.395 120.792 120.400 -0.004 0.000 2.225 92 D HA 0.061 4.701 4.640 0.000 0.000 0.248 92 D C 1.078 177.380 176.300 0.003 0.000 1.096 92 D CA -0.183 53.818 54.000 0.002 0.000 0.863 92 D CB 2.019 42.821 40.800 0.004 0.000 1.156 92 D HN 0.715 nan 8.370 nan 0.000 0.450 93 T N 0.295 114.851 114.554 0.003 0.000 2.699 93 T HA -0.250 4.100 4.350 0.000 0.000 0.268 93 T C 1.770 176.474 174.700 0.007 0.000 1.036 93 T CA 1.733 63.836 62.100 0.005 0.000 1.147 93 T CB -0.413 68.458 68.868 0.005 0.000 0.862 93 T HN 0.350 nan 8.240 nan 0.000 0.446 94 S N 1.420 117.124 115.700 0.007 0.000 2.595 94 S HA 0.024 4.494 4.470 0.000 0.000 0.235 94 S C 1.130 175.737 174.600 0.011 0.000 0.974 94 S CA 0.244 58.449 58.200 0.008 0.000 0.942 94 S CB -0.552 62.653 63.200 0.007 0.000 0.766 94 S HN 0.532 nan 8.310 nan 0.000 0.536 95 N N 0.375 119.083 118.700 0.013 0.000 2.291 95 N HA 0.358 5.098 4.740 0.000 0.000 0.244 95 N C -1.147 174.375 175.510 0.020 0.000 1.216 95 N CA 0.019 53.080 53.050 0.018 0.000 0.879 95 N CB 1.528 40.028 38.487 0.022 0.000 1.167 95 N HN 0.265 nan 8.380 nan 0.000 0.515 96 V N 0.417 120.341 119.914 0.016 0.000 2.888 96 V HA 0.441 4.561 4.120 0.000 0.000 0.309 96 V C -1.063 175.039 176.094 0.014 0.000 1.114 96 V CA -0.876 61.434 62.300 0.016 0.000 0.940 96 V CB 3.346 35.176 31.823 0.010 0.000 1.021 96 V HN 0.024 nan 8.190 nan 0.000 0.426 97 R N 4.066 124.576 120.500 0.016 0.000 2.437 97 R HA 0.655 4.995 4.340 0.000 0.000 0.310 97 R C -1.410 174.899 176.300 0.015 0.000 0.955 97 R CA -0.486 55.623 56.100 0.016 0.000 0.851 97 R CB 1.895 32.206 30.300 0.018 0.000 1.161 97 R HN 0.552 nan 8.270 nan 0.000 0.446 98 V N 4.476 124.397 119.914 0.012 0.000 2.485 98 V HA -0.003 4.117 4.120 0.000 0.000 0.287 98 V C 1.533 177.637 176.094 0.018 0.000 1.022 98 V CA 0.609 62.915 62.300 0.010 0.000 1.067 98 V CB 0.955 32.779 31.823 0.001 0.000 0.967 98 V HN 1.010 nan 8.190 nan 0.000 0.479 99 T N -0.201 114.364 114.554 0.018 0.000 3.001 99 T HA 0.205 4.555 4.350 0.000 0.000 0.251 99 T C 0.148 174.865 174.700 0.028 0.000 1.040 99 T CA 0.343 62.458 62.100 0.024 0.000 0.985 99 T CB 0.098 68.979 68.868 0.022 0.000 1.011 99 T HN 0.657 nan 8.240 nan 0.000 0.509 100 D N -0.218 120.195 120.400 0.022 0.000 2.878 100 D HA 0.443 5.083 4.640 0.000 0.000 0.211 100 D C -1.327 174.976 176.300 0.005 0.000 1.271 100 D CA -0.582 53.433 54.000 0.023 0.000 0.845 100 D CB 1.333 42.146 40.800 0.022 0.000 1.679 100 D HN 0.160 nan 8.370 nan 0.000 0.536 101 L N 2.369 123.591 121.223 -0.002 0.000 2.343 101 L HA 0.511 4.851 4.340 0.000 0.000 0.275 101 L C -0.146 176.703 176.870 -0.035 0.000 1.056 101 L CA -0.842 53.968 54.840 -0.050 0.000 0.804 101 L CB 1.546 43.522 42.059 -0.139 0.000 1.203 101 L HN 0.492 nan 8.230 nan 0.000 0.440 102 D N 1.913 122.286 120.400 -0.046 0.000 2.233 102 D HA 0.391 5.031 4.640 0.000 0.000 0.240 102 D C -0.148 176.126 176.300 -0.043 0.000 1.074 102 D CA -0.317 53.665 54.000 -0.030 0.000 0.838 102 D CB 0.967 41.753 40.800 -0.024 0.000 1.124 102 D HN 0.362 nan 8.370 nan 0.000 0.475 103 L N 3.354 124.563 121.223 -0.024 0.000 3.202 103 L HA 0.280 4.620 4.340 0.000 0.000 0.278 103 L C 1.386 178.250 176.870 -0.010 0.000 1.268 103 L CA -0.282 54.544 54.840 -0.023 0.000 1.034 103 L CB 0.149 42.205 42.059 -0.003 0.000 1.407 103 L HN 0.503 nan 8.230 nan 0.000 0.581 104 E N 0.336 120.529 120.200 -0.011 0.000 2.097 104 E HA -0.190 4.160 4.350 0.000 0.000 0.196 104 E C 0.660 177.255 176.600 -0.009 0.000 1.000 104 E CA 0.982 57.378 56.400 -0.006 0.000 0.804 104 E CB 0.128 29.824 29.700 -0.007 0.000 0.740 104 E HN 0.342 nan 8.360 nan 0.000 0.454 105 D N 0.479 120.869 120.400 -0.016 0.000 2.417 105 D HA -0.049 4.591 4.640 0.000 0.000 0.250 105 D C 0.470 176.761 176.300 -0.015 0.000 1.166 105 D CA 0.340 54.328 54.000 -0.019 0.000 0.881 105 D CB 0.892 41.674 40.800 -0.029 0.000 1.164 105 D HN 0.088 nan 8.370 nan 0.000 0.467 106 E N 2.877 123.071 120.200 -0.010 0.000 2.072 106 E HA -0.144 4.206 4.350 0.000 0.000 0.190 106 E C 1.618 178.213 176.600 -0.008 0.000 0.982 106 E CA 0.800 57.197 56.400 -0.005 0.000 0.803 106 E CB 0.260 29.959 29.700 -0.003 0.000 0.755 106 E HN 0.481 nan 8.360 nan 0.000 0.453 107 K N 0.809 121.199 120.400 -0.015 0.000 2.057 107 K HA -0.132 4.188 4.320 0.000 0.000 0.207 107 K C 2.315 178.897 176.600 -0.029 0.000 1.049 107 K CA 0.907 57.181 56.287 -0.021 0.000 0.931 107 K CB -0.129 32.355 32.500 -0.026 0.000 0.714 107 K HN -0.005 nan 8.250 nan 0.000 0.440 108 R N 1.599 122.075 120.500 -0.040 0.000 2.066 108 R HA -0.174 4.166 4.340 0.000 0.000 0.232 108 R C 2.218 178.485 176.300 -0.056 0.000 1.131 108 R CA 1.691 57.755 56.100 -0.059 0.000 0.955 108 R CB -0.085 30.172 30.300 -0.071 0.000 0.851 108 R HN 0.240 nan 8.270 nan 0.000 0.432 109 E N -0.120 120.058 120.200 -0.036 0.000 2.070 109 E HA -0.232 4.118 4.350 0.000 0.000 0.197 109 E C 1.783 178.397 176.600 0.024 0.000 1.004 109 E CA 1.537 57.933 56.400 -0.008 0.000 0.805 109 E CB -0.153 29.559 29.700 0.019 0.000 0.744 109 E HN 0.465 nan 8.360 nan 0.000 0.451 110 A N 1.201 124.029 122.820 0.014 0.000 1.908 110 A HA -0.211 4.109 4.320 0.000 0.000 0.218 110 A C 2.234 179.830 177.584 0.020 0.000 1.181 110 A CA 1.651 53.701 52.037 0.021 0.000 0.627 110 A CB -0.580 18.425 19.000 0.009 0.000 0.818 110 A HN 0.209 nan 8.150 nan 0.000 0.445 111 R N -0.864 119.635 120.500 -0.001 0.000 2.115 111 R HA 0.037 4.378 4.340 0.000 0.000 0.230 111 R C 2.032 178.333 176.300 0.002 0.000 1.111 111 R CA 0.981 57.077 56.100 -0.007 0.000 0.976 111 R CB -0.274 30.008 30.300 -0.030 0.000 0.870 111 R HN 0.576 nan 8.270 nan 0.000 0.445 112 L N 0.287 121.506 121.223 -0.008 0.000 2.072 112 L HA -0.124 4.216 4.340 0.000 0.000 0.205 112 L C 1.810 178.783 176.870 0.173 0.000 1.079 112 L CA 1.471 56.308 54.840 -0.006 0.000 0.752 112 L CB -0.087 41.843 42.059 -0.215 0.000 0.906 112 L HN 0.244 nan 8.230 nan 0.000 0.436 113 E N -0.564 119.759 120.200 0.205 0.000 2.299 113 E HA -0.052 4.298 4.350 0.000 0.000 0.193 113 E C 0.783 177.439 176.600 0.093 0.000 0.998 113 E CA 0.315 56.832 56.400 0.195 0.000 0.851 113 E CB 0.155 29.949 29.700 0.156 0.000 0.795 113 E HN 0.405 nan 8.360 nan 0.000 0.492 114 S N 1.502 117.242 115.700 0.066 0.000 2.515 114 S HA -0.034 4.436 4.470 0.000 0.000 0.285 114 S C 0.931 175.553 174.600 0.037 0.000 1.265 114 S CA -0.155 58.068 58.200 0.039 0.000 1.079 114 S CB 1.310 64.525 63.200 0.026 0.000 0.877 114 S HN 0.261 nan 8.310 nan 0.000 0.493 115 E N 2.226 122.443 120.200 0.028 0.000 2.152 115 E HA -0.158 4.192 4.350 0.000 0.000 0.192 115 E C 0.347 176.959 176.600 0.019 0.000 0.983 115 E CA 1.387 57.802 56.400 0.024 0.000 0.818 115 E CB -0.350 29.360 29.700 0.016 0.000 0.758 115 E HN 0.723 nan 8.360 nan 0.000 0.467 116 D N 0.768 121.177 120.400 0.016 0.000 2.504 116 D HA 0.178 4.819 4.640 0.000 0.000 0.243 116 D C -0.799 175.508 176.300 0.012 0.000 1.203 116 D CA 0.293 54.300 54.000 0.012 0.000 0.847 116 D CB 0.135 40.941 40.800 0.010 0.000 0.973 116 D HN 0.120 nan 8.370 nan 0.000 0.490 117 D N -1.419 118.990 120.400 0.015 0.000 2.769 117 D HA 0.203 4.843 4.640 0.000 0.000 0.309 117 D C -1.253 175.056 176.300 0.015 0.000 1.315 117 D CA -0.436 53.572 54.000 0.012 0.000 0.780 117 D CB 1.140 41.945 40.800 0.008 0.000 1.312 117 D HN -0.002 nan 8.370 nan 0.000 0.437 118 S N -0.458 115.247 115.700 0.007 0.000 2.546 118 S HA 0.909 5.379 4.470 0.000 0.000 0.274 118 S C -0.840 173.751 174.600 -0.016 0.000 1.121 118 S CA -0.502 57.700 58.200 0.003 0.000 0.887 118 S CB 1.927 65.130 63.200 0.006 0.000 1.094 118 S HN 0.659 nan 8.310 nan 0.000 0.474 119 A N 0.000 122.801 122.820 -0.031 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 -0.059 0.000 0.836 119 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486