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 1yij_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 -0.124 120.276 120.400 -0.001 0.000 2.361 2 K HA 0.276 4.596 4.320 0.000 0.000 0.194 2 K C 0.004 176.603 176.600 -0.001 0.000 1.032 2 K CA -0.185 56.101 56.287 -0.001 0.000 1.048 2 K CB -0.121 32.379 32.500 -0.000 0.000 0.842 2 K HN 0.574 nan 8.250 nan 0.000 0.526 3 Q N 1.935 121.734 119.800 -0.001 0.000 2.293 3 Q HA 0.111 4.451 4.340 0.000 0.000 0.263 3 Q C -2.099 173.900 176.000 -0.002 0.000 1.002 3 Q CA -1.987 53.816 55.803 -0.001 0.000 0.910 3 Q CB 1.161 29.898 28.738 -0.001 0.000 1.185 3 Q HN -0.032 nan 8.270 nan 0.000 0.401 4 P HA -0.237 nan 4.420 nan 0.000 0.216 4 P C 0.335 177.633 177.300 -0.003 0.000 1.157 4 P CA 1.363 64.462 63.100 -0.002 0.000 0.880 4 P CB 0.306 32.005 31.700 -0.002 0.000 0.791 5 D N -0.945 119.454 120.400 -0.002 0.000 2.123 5 D HA -0.147 4.493 4.640 0.000 0.000 0.196 5 D C 1.843 178.141 176.300 -0.004 0.000 0.992 5 D CA 1.170 55.168 54.000 -0.003 0.000 0.833 5 D CB -0.379 40.420 40.800 -0.002 0.000 0.954 5 D HN 0.218 nan 8.370 nan 0.000 0.455 6 K N 0.015 120.413 120.400 -0.003 0.000 2.103 6 K HA -0.063 4.257 4.320 0.000 0.000 0.204 6 K C 2.128 178.725 176.600 -0.005 0.000 1.052 6 K CA 0.580 56.865 56.287 -0.004 0.000 0.945 6 K CB 0.059 32.557 32.500 -0.003 0.000 0.722 6 K HN 0.126 nan 8.250 nan 0.000 0.443 7 Q N 0.934 120.731 119.800 -0.005 0.000 2.002 7 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 7 Q C 2.117 178.112 176.000 -0.008 0.000 0.988 7 Q CA 1.586 57.385 55.803 -0.006 0.000 0.843 7 Q CB -0.273 28.462 28.738 -0.005 0.000 0.908 7 Q HN 0.304 nan 8.270 nan 0.000 0.420 8 R N 0.640 121.135 120.500 -0.007 0.000 2.105 8 R HA -0.144 4.196 4.340 0.000 0.000 0.239 8 R C 2.361 178.656 176.300 -0.009 0.000 1.135 8 R CA 1.403 57.498 56.100 -0.008 0.000 0.967 8 R CB -0.242 30.054 30.300 -0.006 0.000 0.861 8 R HN 0.194 nan 8.270 nan 0.000 0.442 9 K N 1.087 121.482 120.400 -0.008 0.000 1.985 9 K HA -0.148 4.172 4.320 0.000 0.000 0.210 9 K C 2.239 178.832 176.600 -0.012 0.000 1.047 9 K CA 2.009 58.291 56.287 -0.009 0.000 0.932 9 K CB -0.093 32.403 32.500 -0.007 0.000 0.716 9 K HN 0.174 nan 8.250 nan 0.000 0.439 10 S N 0.316 116.009 115.700 -0.012 0.000 2.419 10 S HA -0.222 4.248 4.470 0.000 0.000 0.235 10 S C 1.955 176.541 174.600 -0.023 0.000 1.019 10 S CA 1.301 59.491 58.200 -0.016 0.000 0.982 10 S CB -0.353 62.839 63.200 -0.015 0.000 0.789 10 S HN 0.435 nan 8.310 nan 0.000 0.490 11 Q N 0.466 120.253 119.800 -0.021 0.000 2.137 11 Q HA 0.156 4.496 4.340 0.000 0.000 0.198 11 Q C 2.451 178.435 176.000 -0.027 0.000 0.960 11 Q CA 0.808 56.596 55.803 -0.025 0.000 0.847 11 Q CB -0.057 28.669 28.738 -0.020 0.000 0.915 11 Q HN 0.544 nan 8.270 nan 0.000 0.448 12 R N -0.056 120.431 120.500 -0.021 0.000 2.240 12 R HA 0.078 4.418 4.340 0.000 0.000 0.203 12 R C 1.299 177.586 176.300 -0.021 0.000 1.011 12 R CA 0.550 56.639 56.100 -0.020 0.000 1.007 12 R CB 0.342 30.634 30.300 -0.014 0.000 0.911 12 R HN 0.074 nan 8.270 nan 0.000 0.468 13 R N -0.218 120.270 120.500 -0.021 0.000 2.437 13 R HA 0.278 4.618 4.340 0.000 0.000 0.257 13 R C -0.012 176.273 176.300 -0.024 0.000 0.927 13 R CA -0.174 55.914 56.100 -0.019 0.000 1.078 13 R CB 1.085 31.378 30.300 -0.012 0.000 1.161 13 R HN -0.032 nan 8.270 nan 0.000 0.529 14 A N 3.242 126.040 122.820 -0.037 0.000 2.546 14 A HA 0.186 4.506 4.320 0.000 0.000 0.243 14 A C -2.085 175.463 177.584 -0.060 0.000 1.063 14 A CA -0.809 51.194 52.037 -0.057 0.000 0.757 14 A CB -0.141 18.812 19.000 -0.079 0.000 0.991 14 A HN -0.051 nan 8.150 nan 0.000 0.503 15 P HA 0.038 nan 4.420 nan 0.000 0.269 15 P C 1.215 178.492 177.300 -0.038 0.000 1.217 15 P CA -0.381 62.720 63.100 0.001 0.000 0.783 15 P CB 0.411 32.171 31.700 0.100 0.000 0.898 16 L N 1.404 122.630 121.223 0.005 0.000 2.034 16 L HA -0.285 4.055 4.340 0.000 0.000 0.217 16 L C 2.493 179.293 176.870 -0.118 0.000 1.077 16 L CA 1.878 56.685 54.840 -0.054 0.000 0.769 16 L CB -0.867 41.181 42.059 -0.019 0.000 0.890 16 L HN 0.678 nan 8.230 nan 0.000 0.435 17 H N -0.815 118.206 119.070 -0.081 0.000 2.495 17 H HA -0.105 4.451 4.556 0.000 0.000 0.287 17 H C 1.526 176.877 175.328 0.039 0.000 1.033 17 H CA 1.180 57.233 56.048 0.008 0.000 1.307 17 H CB -0.253 29.568 29.762 0.098 0.000 1.401 17 H HN 0.490 nan 8.280 nan 0.000 0.555 18 E N 0.519 120.378 120.200 -0.568 0.000 2.435 18 E HA 0.031 4.381 4.350 0.000 0.000 0.195 18 E C 2.021 178.503 176.600 -0.198 0.000 1.029 18 E CA -0.275 55.887 56.400 -0.397 0.000 0.865 18 E CB 0.292 29.752 29.700 -0.400 0.000 0.833 18 E HN 0.353 nan 8.360 nan 0.000 0.510 19 R N 0.231 120.596 120.500 -0.226 0.000 2.189 19 R HA -0.075 4.265 4.340 0.000 0.000 0.223 19 R C 1.681 177.889 176.300 -0.152 0.000 1.092 19 R CA 0.652 56.642 56.100 -0.185 0.000 0.989 19 R CB -0.245 29.930 30.300 -0.209 0.000 0.876 19 R HN 0.366 nan 8.270 nan 0.000 0.457 20 H N 1.907 120.952 119.070 -0.043 0.000 2.319 20 H HA -0.136 4.420 4.556 0.000 0.000 0.297 20 H C 1.912 177.222 175.328 -0.029 0.000 1.097 20 H CA 1.739 57.771 56.048 -0.026 0.000 1.285 20 H CB -0.014 29.740 29.762 -0.014 0.000 1.368 20 H HN 0.297 nan 8.280 nan 0.000 0.495 21 K N 1.033 121.482 120.400 0.083 0.000 2.442 21 K HA -0.122 4.198 4.320 0.000 0.000 0.198 21 K C 1.568 178.175 176.600 0.013 0.000 1.044 21 K CA 1.145 57.452 56.287 0.035 0.000 0.948 21 K CB -0.094 32.412 32.500 0.010 0.000 0.762 21 K HN 0.378 nan 8.250 nan 0.000 0.472 22 Q N 1.088 120.888 119.800 0.000 0.000 2.432 22 Q HA 0.004 4.344 4.340 0.000 0.000 0.205 22 Q C 0.988 176.989 176.000 0.001 0.000 0.945 22 Q CA 0.791 56.589 55.803 -0.009 0.000 0.924 22 Q CB 0.617 29.339 28.738 -0.027 0.000 1.016 22 Q HN 0.348 nan 8.270 nan 0.000 0.503 23 V N -1.722 118.201 119.914 0.015 0.000 2.933 23 V HA 0.356 4.476 4.120 0.000 0.000 0.374 23 V C -0.126 175.981 176.094 0.023 0.000 1.321 23 V CA -0.556 61.756 62.300 0.020 0.000 1.290 23 V CB -0.292 31.547 31.823 0.028 0.000 1.346 23 V HN 0.057 nan 8.190 nan 0.000 0.560 24 R N 1.397 121.907 120.500 0.017 0.000 2.428 24 R HA 0.868 5.208 4.340 0.000 0.000 0.294 24 R C -0.085 176.219 176.300 0.007 0.000 1.000 24 R CA 0.262 56.368 56.100 0.011 0.000 0.960 24 R CB 1.972 32.278 30.300 0.010 0.000 1.076 24 R HN 0.571 nan 8.270 nan 0.000 0.475 25 A N 1.377 124.199 122.820 0.004 0.000 2.423 25 A HA 0.463 4.783 4.320 0.000 0.000 0.304 25 A C -0.411 177.177 177.584 0.006 0.000 1.104 25 A CA -0.619 51.421 52.037 0.005 0.000 0.757 25 A CB 1.879 20.882 19.000 0.005 0.000 1.313 25 A HN 0.555 nan 8.150 nan 0.000 0.423 26 T N 0.956 115.516 114.554 0.009 0.000 2.918 26 T HA 0.449 4.799 4.350 0.000 0.000 0.302 26 T C -0.008 174.700 174.700 0.015 0.000 1.045 26 T CA 0.163 62.270 62.100 0.012 0.000 1.114 26 T CB -0.434 68.442 68.868 0.014 0.000 0.965 26 T HN 0.385 nan 8.240 nan 0.000 0.540 27 L N 3.646 124.881 121.223 0.020 0.000 2.357 27 L HA 0.384 4.724 4.340 0.000 0.000 0.273 27 L C 1.207 178.097 176.870 0.033 0.000 1.080 27 L CA -0.844 54.014 54.840 0.029 0.000 0.803 27 L CB 1.395 43.480 42.059 0.043 0.000 1.174 27 L HN 0.792 nan 8.230 nan 0.000 0.443 28 S N 1.401 117.123 115.700 0.037 0.000 2.592 28 S HA 0.105 4.575 4.470 0.000 0.000 0.256 28 S C 1.166 175.787 174.600 0.036 0.000 1.369 28 S CA -0.027 58.193 58.200 0.033 0.000 0.984 28 S CB 0.965 64.186 63.200 0.035 0.000 0.919 28 S HN 0.714 nan 8.310 nan 0.000 0.576 29 A N 0.894 123.730 122.820 0.027 0.000 1.877 29 A HA -0.107 4.213 4.320 0.000 0.000 0.216 29 A C 1.913 179.512 177.584 0.025 0.000 1.186 29 A CA 1.701 53.752 52.037 0.023 0.000 0.620 29 A CB -1.154 17.855 19.000 0.016 0.000 0.822 29 A HN 0.900 nan 8.150 nan 0.000 0.443 30 D N 0.149 120.564 120.400 0.025 0.000 2.084 30 D HA -0.133 4.507 4.640 0.000 0.000 0.194 30 D C 1.985 178.306 176.300 0.035 0.000 0.990 30 D CA 1.292 55.304 54.000 0.019 0.000 0.826 30 D CB -0.391 40.420 40.800 0.018 0.000 0.971 30 D HN 0.447 nan 8.370 nan 0.000 0.453 31 L N 0.528 121.797 121.223 0.076 0.000 2.131 31 L HA -0.139 4.201 4.340 0.000 0.000 0.210 31 L C 2.667 179.640 176.870 0.172 0.000 1.092 31 L CA 0.947 55.885 54.840 0.164 0.000 0.759 31 L CB -0.227 41.929 42.059 0.161 0.000 0.903 31 L HN -0.041 nan 8.230 nan 0.000 0.435 32 R N -0.108 120.449 120.500 0.095 0.000 2.073 32 R HA -0.206 4.134 4.340 0.000 0.000 0.234 32 R C 2.265 178.599 176.300 0.057 0.000 1.134 32 R CA 1.586 57.733 56.100 0.078 0.000 0.952 32 R CB -0.232 30.096 30.300 0.047 0.000 0.850 32 R HN 0.215 nan 8.270 nan 0.000 0.433 33 E N 1.158 121.373 120.200 0.025 0.000 2.077 33 E HA -0.231 4.119 4.350 0.000 0.000 0.193 33 E C 1.762 178.331 176.600 -0.051 0.000 0.989 33 E CA 1.660 58.055 56.400 -0.008 0.000 0.800 33 E CB -0.001 29.689 29.700 -0.016 0.000 0.746 33 E HN 0.339 nan 8.360 nan 0.000 0.452 34 E N -1.648 118.495 120.200 -0.095 0.000 2.150 34 E HA -0.172 4.178 4.350 0.000 0.000 0.193 34 E C 0.817 177.142 176.600 -0.459 0.000 0.985 34 E CA 1.067 57.282 56.400 -0.309 0.000 0.814 34 E CB -0.027 29.412 29.700 -0.435 0.000 0.752 34 E HN 0.478 nan 8.360 nan 0.000 0.466 35 Y N -1.569 118.731 120.300 -0.000 0.000 2.527 35 Y HA 0.337 4.887 4.550 0.000 0.000 0.247 35 Y C 0.995 176.895 175.900 -0.001 0.000 1.138 35 Y CA 0.020 58.119 58.100 -0.001 0.000 1.228 35 Y CB 1.693 40.152 38.460 -0.002 0.000 1.252 35 Y HN 0.124 nan 8.280 nan 0.000 0.531 36 G N 1.417 110.286 108.800 0.116 0.000 2.272 36 G HA2 -0.245 3.715 3.960 0.000 0.000 0.280 36 G HA3 -0.245 3.715 3.960 0.000 0.000 0.280 36 G C -0.338 174.604 174.900 0.071 0.000 1.067 36 G CA 0.044 45.188 45.100 0.072 0.000 0.902 36 G HN 0.394 nan 8.290 nan 0.000 0.500 37 Q N -2.046 117.801 119.800 0.079 0.000 2.379 37 Q HA 0.546 4.886 4.340 0.000 0.000 0.278 37 Q C 0.901 176.928 176.000 0.045 0.000 1.068 37 Q CA -0.977 54.857 55.803 0.052 0.000 0.816 37 Q CB 1.617 30.381 28.738 0.043 0.000 1.387 37 Q HN 0.207 nan 8.270 nan 0.000 0.413 38 R N 1.020 121.537 120.500 0.029 0.000 2.173 38 R HA 0.068 4.408 4.340 0.000 0.000 0.208 38 R C 0.109 176.421 176.300 0.021 0.000 1.035 38 R CA 1.045 57.160 56.100 0.025 0.000 1.004 38 R CB 0.460 30.771 30.300 0.018 0.000 0.917 38 R HN 0.707 nan 8.270 nan 0.000 0.462 39 N N -1.468 117.241 118.700 0.014 0.000 3.039 39 N HA 0.300 5.040 4.740 0.000 0.000 0.257 39 N C -1.714 173.792 175.510 -0.006 0.000 1.497 39 N CA -0.794 52.260 53.050 0.007 0.000 0.861 39 N CB 1.995 40.486 38.487 0.006 0.000 1.479 39 N HN -0.096 nan 8.380 nan 0.000 0.547 40 V N -0.649 119.257 119.914 -0.013 0.000 3.232 40 V HA 0.441 4.561 4.120 0.000 0.000 0.303 40 V C -1.091 174.990 176.094 -0.021 0.000 1.311 40 V CA -0.969 61.312 62.300 -0.031 0.000 1.061 40 V CB 2.507 34.296 31.823 -0.057 0.000 1.085 40 V HN 0.799 nan 8.190 nan 0.000 0.447 41 R N 2.560 123.043 120.500 -0.028 0.000 2.242 41 R HA 0.489 4.829 4.340 0.000 0.000 0.334 41 R C -0.899 175.395 176.300 -0.010 0.000 1.071 41 R CA -0.290 55.805 56.100 -0.008 0.000 0.922 41 R CB 0.767 31.062 30.300 -0.008 0.000 1.023 41 R HN 0.628 nan 8.270 nan 0.000 0.458 42 V N 5.316 125.231 119.914 0.001 0.000 2.720 42 V HA -0.074 4.046 4.120 0.000 0.000 0.307 42 V C 0.687 176.782 176.094 0.003 0.000 1.071 42 V CA 0.628 62.927 62.300 -0.000 0.000 1.199 42 V CB 0.359 32.186 31.823 0.006 0.000 0.900 42 V HN 0.851 nan 8.190 nan 0.000 0.494 43 N N 2.372 121.068 118.700 -0.007 0.000 2.457 43 N HA 0.490 5.230 4.740 0.000 0.000 0.290 43 N C 0.791 176.299 175.510 -0.004 0.000 1.232 43 N CA -0.146 52.901 53.050 -0.006 0.000 0.852 43 N CB 2.137 40.612 38.487 -0.020 0.000 1.313 43 N HN 0.635 nan 8.380 nan 0.000 0.522 44 A N 0.166 122.983 122.820 -0.005 0.000 2.248 44 A HA 0.047 4.367 4.320 0.000 0.000 0.210 44 A C 1.518 179.098 177.584 -0.005 0.000 1.174 44 A CA 1.608 53.641 52.037 -0.006 0.000 0.750 44 A CB -0.563 18.430 19.000 -0.011 0.000 0.780 44 A HN 0.739 nan 8.150 nan 0.000 0.478 45 G N -0.801 107.995 108.800 -0.007 0.000 2.673 45 G HA2 0.130 4.090 3.960 0.000 0.000 0.208 45 G HA3 0.130 4.090 3.960 0.000 0.000 0.208 45 G C 0.064 174.962 174.900 -0.004 0.000 1.128 45 G CA 0.097 45.194 45.100 -0.006 0.000 0.805 45 G HN 0.404 nan 8.290 nan 0.000 0.526 46 D N 1.116 121.512 120.400 -0.007 0.000 2.429 46 D HA 0.205 4.845 4.640 0.000 0.000 0.233 46 D C 0.118 176.419 176.300 0.003 0.000 1.202 46 D CA 0.817 54.814 54.000 -0.004 0.000 0.879 46 D CB 0.509 41.304 40.800 -0.009 0.000 1.212 46 D HN -0.043 nan 8.370 nan 0.000 0.465 47 T N 0.377 114.935 114.554 0.007 0.000 2.855 47 T HA 0.566 4.916 4.350 0.000 0.000 0.281 47 T C -0.191 174.516 174.700 0.011 0.000 1.007 47 T CA -0.610 61.496 62.100 0.010 0.000 1.009 47 T CB 1.544 70.420 68.868 0.014 0.000 0.983 47 T HN 0.042 nan 8.240 nan 0.000 0.455 48 V N 2.560 122.481 119.914 0.012 0.000 3.114 48 V HA 0.517 4.637 4.120 0.000 0.000 0.308 48 V C -0.976 175.129 176.094 0.017 0.000 1.168 48 V CA -1.108 61.199 62.300 0.013 0.000 1.015 48 V CB 2.458 34.286 31.823 0.008 0.000 1.050 48 V HN 1.000 nan 8.190 nan 0.000 0.433 49 E N 1.958 122.169 120.200 0.020 0.000 2.187 49 E HA 0.657 5.007 4.350 0.000 0.000 0.268 49 E C -1.342 175.276 176.600 0.029 0.000 0.896 49 E CA -0.785 55.630 56.400 0.026 0.000 0.766 49 E CB 2.083 31.798 29.700 0.026 0.000 1.142 49 E HN 0.288 nan 8.360 nan 0.000 0.408 50 V N 5.119 125.057 119.914 0.041 0.000 2.446 50 V HA -0.010 4.110 4.120 0.000 0.000 0.276 50 V C 0.913 177.036 176.094 0.050 0.000 1.030 50 V CA 0.073 62.403 62.300 0.050 0.000 1.033 50 V CB 0.148 32.025 31.823 0.091 0.000 0.993 50 V HN 0.806 nan 8.190 nan 0.000 0.477 51 L N 4.314 125.560 121.223 0.038 0.000 2.585 51 L HA 0.257 4.597 4.340 0.000 0.000 0.226 51 L C 1.918 178.809 176.870 0.034 0.000 1.113 51 L CA 0.229 55.088 54.840 0.033 0.000 0.876 51 L CB -0.045 42.028 42.059 0.024 0.000 1.072 51 L HN 0.588 nan 8.230 nan 0.000 0.468 52 R N -0.758 119.768 120.500 0.044 0.000 2.840 52 R HA 0.248 4.588 4.340 0.000 0.000 0.173 52 R C 1.150 177.484 176.300 0.057 0.000 0.791 52 R CA 0.732 56.857 56.100 0.042 0.000 1.069 52 R CB -0.436 29.883 30.300 0.031 0.000 1.537 52 R HN 0.182 nan 8.270 nan 0.000 0.609 53 G N 1.303 110.155 108.800 0.086 0.000 2.393 53 G HA2 -0.125 3.835 3.960 0.000 0.000 0.268 53 G HA3 -0.125 3.835 3.960 0.000 0.000 0.268 53 G C 0.281 175.249 174.900 0.113 0.000 1.472 53 G CA 0.209 45.381 45.100 0.120 0.000 1.059 53 G HN 0.069 nan 8.290 nan 0.000 0.555 54 D N -0.778 119.707 120.400 0.141 0.000 2.363 54 D HA 0.054 4.694 4.640 0.000 0.000 0.220 54 D C 1.340 177.512 176.300 -0.214 0.000 0.994 54 D CA 0.493 54.458 54.000 -0.058 0.000 0.890 54 D CB 0.050 40.760 40.800 -0.150 0.000 0.906 54 D HN 0.211 nan 8.370 nan 0.000 0.530 55 F N 0.511 120.455 119.950 -0.010 0.000 2.639 55 F HA 0.368 4.895 4.527 0.000 0.000 0.302 55 F C 1.096 176.893 175.800 -0.006 0.000 1.097 55 F CA -0.781 57.213 58.000 -0.009 0.000 1.294 55 F CB -0.307 38.685 39.000 -0.012 0.000 1.027 55 F HN -0.242 nan 8.300 nan 0.000 0.550 56 A N 0.312 123.208 122.820 0.126 0.000 2.565 56 A HA 0.384 4.704 4.320 0.000 0.000 0.237 56 A C 1.602 179.220 177.584 0.056 0.000 1.053 56 A CA 1.100 53.184 52.037 0.078 0.000 0.755 56 A CB -0.619 18.408 19.000 0.046 0.000 0.980 56 A HN 1.017 nan 8.150 nan 0.000 0.506 57 G N 1.373 110.204 108.800 0.052 0.000 2.258 57 G HA2 -0.188 3.772 3.960 0.000 0.000 0.233 57 G HA3 -0.188 3.772 3.960 0.000 0.000 0.233 57 G C 0.120 175.048 174.900 0.046 0.000 1.006 57 G CA 0.395 45.517 45.100 0.038 0.000 0.620 57 G HN 0.862 nan 8.290 nan 0.000 0.511 58 E N 0.863 121.107 120.200 0.073 0.000 2.319 58 E HA 0.574 4.924 4.350 0.000 0.000 0.268 58 E C -0.131 176.507 176.600 0.062 0.000 1.050 58 E CA -0.275 56.172 56.400 0.077 0.000 0.878 58 E CB 1.144 30.921 29.700 0.129 0.000 1.066 58 E HN 0.480 nan 8.360 nan 0.000 0.406 59 E N -0.092 120.137 120.200 0.048 0.000 2.320 59 E HA 0.692 5.042 4.350 0.000 0.000 0.264 59 E C -0.512 176.107 176.600 0.031 0.000 0.923 59 E CA -0.858 55.563 56.400 0.035 0.000 0.796 59 E CB 2.189 31.905 29.700 0.028 0.000 1.262 59 E HN 0.590 nan 8.360 nan 0.000 0.428 60 G N 0.659 109.472 108.800 0.022 0.000 2.356 60 G HA2 0.158 4.118 3.960 0.000 0.000 0.294 60 G HA3 0.158 4.118 3.960 0.000 0.000 0.294 60 G C -1.700 173.208 174.900 0.013 0.000 1.423 60 G CA -0.791 44.320 45.100 0.018 0.000 0.806 60 G HN 0.467 nan 8.290 nan 0.000 0.527 61 E N 0.056 120.263 120.200 0.012 0.000 2.197 61 E HA 0.478 4.828 4.350 0.000 0.000 0.281 61 E C -0.115 176.492 176.600 0.011 0.000 0.995 61 E CA -0.652 55.755 56.400 0.011 0.000 0.808 61 E CB 1.539 31.245 29.700 0.011 0.000 1.093 61 E HN 0.267 nan 8.360 nan 0.000 0.394 62 V N 7.154 127.074 119.914 0.010 0.000 2.420 62 V HA -0.085 4.035 4.120 0.000 0.000 0.274 62 V C 1.250 177.354 176.094 0.016 0.000 1.003 62 V CA 0.158 62.467 62.300 0.015 0.000 1.092 62 V CB -0.046 31.783 31.823 0.010 0.000 1.002 62 V HN 0.776 nan 8.190 nan 0.000 0.473 63 I N 3.143 123.731 120.570 0.031 0.000 2.852 63 I HA 0.121 4.291 4.170 0.000 0.000 0.264 63 I C 0.907 177.014 176.117 -0.015 0.000 1.179 63 I CA 0.882 62.194 61.300 0.020 0.000 1.480 63 I CB -0.786 37.240 38.000 0.043 0.000 1.111 63 I HN 0.760 nan 8.210 nan 0.000 0.441 64 N N -0.434 118.254 118.700 -0.019 0.000 2.405 64 N HA 0.429 5.169 4.740 0.000 0.000 0.274 64 N C -1.652 173.820 175.510 -0.064 0.000 1.170 64 N CA -0.312 52.670 53.050 -0.114 0.000 0.848 64 N CB 2.350 40.614 38.487 -0.372 0.000 1.629 64 N HN -0.259 nan 8.380 nan 0.000 0.481 65 V N 2.101 121.977 119.914 -0.064 0.000 2.447 65 V HA 0.350 4.470 4.120 0.000 0.000 0.292 65 V C -1.122 174.951 176.094 -0.035 0.000 1.021 65 V CA -0.819 61.468 62.300 -0.022 0.000 0.850 65 V CB 1.358 33.183 31.823 0.003 0.000 1.005 65 V HN 0.711 nan 8.190 nan 0.000 0.426 66 D N 4.295 124.678 120.400 -0.028 0.000 2.317 66 D HA 0.348 4.988 4.640 0.000 0.000 0.234 66 D C 0.802 177.085 176.300 -0.028 0.000 1.112 66 D CA -0.285 53.695 54.000 -0.033 0.000 0.840 66 D CB 1.954 42.740 40.800 -0.024 0.000 1.078 66 D HN 0.398 nan 8.370 nan 0.000 0.486 67 L N 2.980 124.175 121.223 -0.047 0.000 2.109 67 L HA -0.088 4.252 4.340 0.000 0.000 0.207 67 L C 2.098 178.929 176.870 -0.066 0.000 1.086 67 L CA 0.522 55.317 54.840 -0.076 0.000 0.760 67 L CB -0.176 41.802 42.059 -0.135 0.000 0.910 67 L HN 0.502 nan 8.230 nan 0.000 0.437 68 D N 1.098 121.467 120.400 -0.051 0.000 2.103 68 D HA -0.234 4.406 4.640 0.000 0.000 0.190 68 D C 1.824 178.107 176.300 -0.029 0.000 0.997 68 D CA 1.641 55.618 54.000 -0.039 0.000 0.833 68 D CB 0.141 40.924 40.800 -0.029 0.000 0.961 68 D HN 0.198 nan 8.370 nan 0.000 0.447 69 K N -0.235 120.154 120.400 -0.018 0.000 2.487 69 K HA 0.281 4.601 4.320 0.000 0.000 0.192 69 K C 0.617 177.212 176.600 -0.008 0.000 1.027 69 K CA 0.540 56.822 56.287 -0.008 0.000 1.054 69 K CB 0.268 32.772 32.500 0.006 0.000 0.824 69 K HN 0.227 nan 8.250 nan 0.000 0.510 70 A N 0.864 123.674 122.820 -0.016 0.000 2.519 70 A HA -0.144 4.176 4.320 0.000 0.000 0.297 70 A C -0.173 177.412 177.584 0.001 0.000 1.472 70 A CA 0.524 52.553 52.037 -0.013 0.000 0.739 70 A CB -1.959 17.030 19.000 -0.018 0.000 1.096 70 A HN 0.072 nan 8.150 nan 0.000 0.414 71 V N 0.844 120.767 119.914 0.015 0.000 3.159 71 V HA 0.839 4.959 4.120 0.000 0.000 0.308 71 V C 0.222 176.355 176.094 0.064 0.000 1.190 71 V CA -0.189 62.130 62.300 0.032 0.000 1.037 71 V CB 2.363 34.209 31.823 0.039 0.000 1.060 71 V HN 1.123 nan 8.190 nan 0.000 0.437 72 I N -0.806 119.809 120.570 0.076 0.000 2.892 72 I HA 0.746 4.916 4.170 0.000 0.000 0.306 72 I C -1.276 174.952 176.117 0.185 0.000 1.078 72 I CA -0.743 60.626 61.300 0.114 0.000 1.032 72 I CB 2.502 40.530 38.000 0.046 0.000 1.229 72 I HN 0.566 nan 8.210 nan 0.000 0.435 73 H N 3.288 122.328 119.070 -0.050 0.000 2.504 73 H HA 0.652 5.208 4.556 0.000 0.000 0.322 73 H C -0.775 174.516 175.328 -0.062 0.000 1.055 73 H CA -0.604 55.406 56.048 -0.064 0.000 1.231 73 H CB 1.965 31.698 29.762 -0.049 0.000 1.417 73 H HN 0.413 nan 8.280 nan 0.000 0.472 74 V N 3.036 122.939 119.914 -0.019 0.000 2.459 74 V HA 0.110 4.230 4.120 0.000 0.000 0.295 74 V C 0.422 176.497 176.094 -0.032 0.000 1.029 74 V CA -1.066 61.218 62.300 -0.027 0.000 0.874 74 V CB 1.674 33.462 31.823 -0.059 0.000 0.985 74 V HN 0.780 nan 8.190 nan 0.000 0.438 75 E N 3.875 124.074 120.200 -0.002 0.000 2.652 75 E HA -0.086 4.264 4.350 0.000 0.000 0.255 75 E C 0.394 176.996 176.600 0.002 0.000 0.952 75 E CA 0.906 57.309 56.400 0.005 0.000 0.947 75 E CB 0.084 29.792 29.700 0.014 0.000 0.912 75 E HN 0.739 nan 8.360 nan 0.000 0.489 76 D N 1.549 121.954 120.400 0.008 0.000 2.946 76 D HA -0.176 4.464 4.640 0.000 0.000 0.202 76 D C -0.552 175.772 176.300 0.041 0.000 1.068 76 D CA 1.022 55.041 54.000 0.032 0.000 1.011 76 D CB -1.082 39.749 40.800 0.051 0.000 1.105 76 D HN 0.256 nan 8.370 nan 0.000 0.425 77 V N 2.146 122.015 119.914 -0.074 0.000 2.223 77 V HA 0.317 4.437 4.120 0.000 0.000 0.249 77 V C 1.041 176.941 176.094 -0.324 0.000 1.233 77 V CA 0.763 62.869 62.300 -0.323 0.000 1.131 77 V CB 0.560 32.056 31.823 -0.545 0.000 1.298 77 V HN 0.321 nan 8.190 nan 0.000 0.498 78 T N 2.225 116.749 114.554 -0.050 0.000 2.858 78 T HA 0.841 5.191 4.350 0.000 0.000 0.285 78 T C -0.775 173.994 174.700 0.115 0.000 1.052 78 T CA -0.885 61.206 62.100 -0.015 0.000 1.009 78 T CB 2.092 70.971 68.868 0.018 0.000 1.241 78 T HN 0.172 nan 8.240 nan 0.000 0.542 79 L N 0.366 121.624 121.223 0.058 0.000 2.370 79 L HA 0.573 4.913 4.340 0.000 0.000 0.266 79 L C -0.378 176.519 176.870 0.046 0.000 1.002 79 L CA -0.938 53.947 54.840 0.076 0.000 0.818 79 L CB 2.343 44.432 42.059 0.049 0.000 1.325 79 L HN 0.845 nan 8.230 nan 0.000 0.418 80 E N 3.393 123.619 120.200 0.043 0.000 2.081 80 E HA 0.247 4.597 4.350 0.000 0.000 0.281 80 E C -0.701 175.912 176.600 0.021 0.000 0.986 80 E CA -0.568 55.850 56.400 0.029 0.000 0.796 80 E CB 0.911 30.626 29.700 0.026 0.000 1.085 80 E HN 0.361 nan 8.360 nan 0.000 0.398 81 K N 2.014 122.424 120.400 0.017 0.000 2.143 81 K HA 0.069 4.389 4.320 0.000 0.000 0.239 81 K C 1.153 177.760 176.600 0.012 0.000 1.048 81 K CA 0.121 56.416 56.287 0.014 0.000 0.867 81 K CB 0.443 32.950 32.500 0.012 0.000 1.088 81 K HN 0.522 nan 8.250 nan 0.000 0.510 82 T N 0.957 115.517 114.554 0.010 0.000 2.777 82 T HA -0.160 4.190 4.350 0.000 0.000 0.266 82 T C 1.335 176.040 174.700 0.008 0.000 1.040 82 T CA 1.894 63.998 62.100 0.008 0.000 1.141 82 T CB -0.427 68.445 68.868 0.007 0.000 0.868 82 T HN 0.727 nan 8.240 nan 0.000 0.444 83 D N 1.021 121.425 120.400 0.008 0.000 2.263 83 D HA 0.116 4.756 4.640 0.000 0.000 0.208 83 D C 1.628 177.933 176.300 0.008 0.000 0.971 83 D CA 1.205 55.209 54.000 0.007 0.000 0.867 83 D CB -0.642 40.163 40.800 0.007 0.000 0.929 83 D HN 0.566 nan 8.370 nan 0.000 0.492 84 G N -0.181 108.625 108.800 0.010 0.000 2.284 84 G HA2 -0.266 3.694 3.960 0.000 0.000 0.201 84 G HA3 -0.266 3.694 3.960 0.000 0.000 0.201 84 G C 0.007 174.915 174.900 0.013 0.000 0.998 84 G CA -0.002 45.104 45.100 0.011 0.000 0.651 84 G HN 0.587 nan 8.290 nan 0.000 0.489 85 E N 1.176 121.383 120.200 0.012 0.000 2.452 85 E HA 0.320 4.670 4.350 0.000 0.000 0.261 85 E C -0.191 176.419 176.600 0.016 0.000 0.987 85 E CA 0.040 56.448 56.400 0.014 0.000 0.926 85 E CB 0.288 29.996 29.700 0.013 0.000 0.934 85 E HN 0.374 nan 8.360 nan 0.000 0.452 86 E N 4.009 124.219 120.200 0.018 0.000 2.046 86 E HA 0.186 4.536 4.350 0.000 0.000 0.279 86 E C -0.702 175.908 176.600 0.017 0.000 0.989 86 E CA -0.675 55.738 56.400 0.021 0.000 0.798 86 E CB 0.947 30.662 29.700 0.025 0.000 1.086 86 E HN 0.414 nan 8.360 nan 0.000 0.399 87 V N 2.273 122.194 119.914 0.011 0.000 2.834 87 V HA 0.691 4.811 4.120 0.000 0.000 0.313 87 V C -2.361 173.710 176.094 -0.038 0.000 1.060 87 V CA -2.510 59.791 62.300 0.000 0.000 0.989 87 V CB 1.321 33.146 31.823 0.003 0.000 1.041 87 V HN 0.520 nan 8.190 nan 0.000 0.459 88 P HA 0.250 nan 4.420 nan 0.000 0.275 88 P C -1.021 176.093 177.300 -0.310 0.000 1.227 88 P CA -0.269 62.692 63.100 -0.230 0.000 0.781 88 P CB 0.965 32.466 31.700 -0.332 0.000 0.906 89 R N 4.875 125.165 120.500 -0.350 0.000 2.233 89 R HA 0.425 4.765 4.340 0.000 0.000 0.334 89 R C -2.473 173.600 176.300 -0.378 0.000 1.037 89 R CA -2.482 53.429 56.100 -0.316 0.000 0.920 89 R CB -0.744 29.355 30.300 -0.336 0.000 1.137 89 R HN 0.284 nan 8.270 nan 0.000 0.492 90 P HA -0.037 nan 4.420 nan 0.000 0.266 90 P C -0.905 176.298 177.300 -0.162 0.000 1.186 90 P CA 0.347 63.302 63.100 -0.242 0.000 0.767 90 P CB 0.500 32.129 31.700 -0.118 0.000 0.820 91 L N 1.556 122.713 121.223 -0.110 0.000 2.388 91 L HA 0.442 4.782 4.340 0.000 0.000 0.264 91 L C 0.035 176.886 176.870 -0.031 0.000 0.998 91 L CA -0.887 53.907 54.840 -0.078 0.000 0.817 91 L CB 2.174 44.175 42.059 -0.096 0.000 1.338 91 L HN 0.288 nan 8.230 nan 0.000 0.414 92 D N 0.568 120.956 120.400 -0.020 0.000 2.249 92 D HA 0.073 4.713 4.640 0.000 0.000 0.246 92 D C 1.143 177.441 176.300 -0.004 0.000 1.114 92 D CA -0.115 53.881 54.000 -0.007 0.000 0.854 92 D CB 2.058 42.856 40.800 -0.004 0.000 1.132 92 D HN 0.745 nan 8.370 nan 0.000 0.461 93 T N 0.506 115.061 114.554 0.000 0.000 2.822 93 T HA -0.231 4.119 4.350 0.000 0.000 0.270 93 T C 1.826 176.529 174.700 0.004 0.000 1.064 93 T CA 1.617 63.719 62.100 0.003 0.000 1.131 93 T CB -0.123 68.749 68.868 0.006 0.000 0.858 93 T HN 0.277 nan 8.240 nan 0.000 0.483 94 S N 1.989 117.691 115.700 0.004 0.000 2.419 94 S HA -0.099 4.371 4.470 0.000 0.000 0.235 94 S C 1.500 176.105 174.600 0.008 0.000 1.019 94 S CA 0.986 59.189 58.200 0.006 0.000 0.982 94 S CB -0.633 62.570 63.200 0.004 0.000 0.789 94 S HN 0.628 nan 8.310 nan 0.000 0.490 95 N N 0.779 119.484 118.700 0.008 0.000 2.279 95 N HA 0.268 5.008 4.740 0.000 0.000 0.226 95 N C -0.813 174.706 175.510 0.015 0.000 1.126 95 N CA 0.078 53.136 53.050 0.013 0.000 0.846 95 N CB 1.117 39.614 38.487 0.017 0.000 1.050 95 N HN 0.194 nan 8.380 nan 0.000 0.502 96 V N 0.337 120.258 119.914 0.011 0.000 2.962 96 V HA 0.453 4.573 4.120 0.000 0.000 0.313 96 V C -0.612 175.489 176.094 0.012 0.000 1.099 96 V CA -0.947 61.359 62.300 0.011 0.000 0.971 96 V CB 3.520 35.346 31.823 0.004 0.000 1.028 96 V HN 0.059 nan 8.190 nan 0.000 0.430 97 R N 2.695 123.203 120.500 0.014 0.000 2.561 97 R HA 0.680 5.020 4.340 0.000 0.000 0.297 97 R C -1.832 174.477 176.300 0.015 0.000 0.969 97 R CA -0.453 55.656 56.100 0.015 0.000 0.879 97 R CB 2.037 32.348 30.300 0.018 0.000 1.178 97 R HN 0.500 nan 8.270 nan 0.000 0.445 98 V N 4.313 124.235 119.914 0.013 0.000 2.455 98 V HA 0.098 4.218 4.120 0.000 0.000 0.273 98 V C 1.325 177.432 176.094 0.021 0.000 1.045 98 V CA 0.277 62.585 62.300 0.013 0.000 0.976 98 V CB 1.154 32.980 31.823 0.005 0.000 0.993 98 V HN 1.032 nan 8.190 nan 0.000 0.475 99 T N -0.662 113.904 114.554 0.021 0.000 2.990 99 T HA 0.185 4.535 4.350 0.000 0.000 0.250 99 T C 0.258 174.978 174.700 0.032 0.000 1.041 99 T CA 0.025 62.141 62.100 0.027 0.000 1.010 99 T CB 0.397 69.279 68.868 0.024 0.000 1.003 99 T HN 0.605 nan 8.240 nan 0.000 0.499 100 D N 0.403 120.818 120.400 0.026 0.000 2.931 100 D HA 0.350 4.990 4.640 0.000 0.000 0.215 100 D C -1.309 174.999 176.300 0.014 0.000 1.297 100 D CA -0.456 53.561 54.000 0.028 0.000 0.892 100 D CB 2.130 42.944 40.800 0.024 0.000 1.642 100 D HN 0.204 nan 8.370 nan 0.000 0.560 101 L N 2.194 123.424 121.223 0.011 0.000 2.322 101 L HA 0.375 4.715 4.340 0.000 0.000 0.279 101 L C 0.422 177.284 176.870 -0.014 0.000 1.036 101 L CA -0.824 54.004 54.840 -0.020 0.000 0.807 101 L CB 1.541 43.559 42.059 -0.068 0.000 1.226 101 L HN 0.298 nan 8.230 nan 0.000 0.433 102 D N 3.398 123.785 120.400 -0.023 0.000 2.313 102 D HA 0.246 4.886 4.640 0.000 0.000 0.239 102 D C -0.090 176.194 176.300 -0.027 0.000 1.142 102 D CA -0.118 53.873 54.000 -0.016 0.000 0.847 102 D CB 1.286 42.078 40.800 -0.014 0.000 1.082 102 D HN 0.419 nan 8.370 nan 0.000 0.480 103 L N 3.627 124.840 121.223 -0.017 0.000 3.062 103 L HA 0.218 4.558 4.340 0.000 0.000 0.255 103 L C 1.590 178.453 176.870 -0.012 0.000 1.274 103 L CA -0.220 54.607 54.840 -0.022 0.000 1.047 103 L CB 0.293 42.346 42.059 -0.010 0.000 1.402 103 L HN 0.320 nan 8.230 nan 0.000 0.550 104 E N 0.179 120.372 120.200 -0.011 0.000 2.265 104 E HA -0.155 4.195 4.350 0.000 0.000 0.196 104 E C 0.373 176.967 176.600 -0.011 0.000 0.996 104 E CA 0.605 57.001 56.400 -0.007 0.000 0.832 104 E CB 0.153 29.849 29.700 -0.007 0.000 0.756 104 E HN 0.332 nan 8.360 nan 0.000 0.491 105 D N 0.597 120.986 120.400 -0.018 0.000 2.295 105 D HA 0.012 4.652 4.640 0.000 0.000 0.248 105 D C 0.499 176.787 176.300 -0.020 0.000 1.154 105 D CA 0.024 54.012 54.000 -0.020 0.000 0.857 105 D CB 1.000 41.783 40.800 -0.028 0.000 1.117 105 D HN -0.061 nan 8.370 nan 0.000 0.468 106 E N 2.702 122.893 120.200 -0.013 0.000 2.058 106 E HA -0.223 4.127 4.350 0.000 0.000 0.194 106 E C 1.479 178.070 176.600 -0.015 0.000 0.997 106 E CA 1.222 57.617 56.400 -0.009 0.000 0.801 106 E CB 0.177 29.873 29.700 -0.006 0.000 0.746 106 E HN 0.525 nan 8.360 nan 0.000 0.450 107 K N 0.617 121.005 120.400 -0.021 0.000 2.026 107 K HA -0.164 4.156 4.320 0.000 0.000 0.208 107 K C 2.320 178.897 176.600 -0.039 0.000 1.048 107 K CA 1.044 57.316 56.287 -0.027 0.000 0.929 107 K CB -0.184 32.298 32.500 -0.029 0.000 0.713 107 K HN 0.014 nan 8.250 nan 0.000 0.439 108 R N 1.616 122.086 120.500 -0.049 0.000 2.070 108 R HA -0.197 4.143 4.340 0.000 0.000 0.233 108 R C 2.281 178.536 176.300 -0.076 0.000 1.137 108 R CA 1.883 57.941 56.100 -0.070 0.000 0.945 108 R CB -0.127 30.128 30.300 -0.076 0.000 0.845 108 R HN 0.248 nan 8.270 nan 0.000 0.430 109 E N -0.217 119.947 120.200 -0.059 0.000 2.097 109 E HA -0.239 4.111 4.350 0.000 0.000 0.196 109 E C 1.757 178.348 176.600 -0.015 0.000 1.000 109 E CA 1.390 57.762 56.400 -0.046 0.000 0.804 109 E CB -0.135 29.563 29.700 -0.004 0.000 0.740 109 E HN 0.483 nan 8.360 nan 0.000 0.454 110 A N 1.303 124.117 122.820 -0.009 0.000 1.851 110 A HA -0.224 4.097 4.320 0.000 0.000 0.216 110 A C 2.217 179.801 177.584 -0.000 0.000 1.195 110 A CA 1.802 53.841 52.037 0.004 0.000 0.622 110 A CB -0.608 18.390 19.000 -0.002 0.000 0.831 110 A HN 0.210 nan 8.150 nan 0.000 0.444 111 R N -0.998 119.489 120.500 -0.021 0.000 2.091 111 R HA -0.045 4.295 4.340 0.000 0.000 0.238 111 R C 2.160 178.443 176.300 -0.029 0.000 1.136 111 R CA 1.355 57.441 56.100 -0.025 0.000 0.959 111 R CB -0.533 29.742 30.300 -0.042 0.000 0.856 111 R HN 0.562 nan 8.270 nan 0.000 0.437 112 L N 0.707 121.888 121.223 -0.070 0.000 2.261 112 L HA -0.207 4.133 4.340 0.000 0.000 0.216 112 L C 1.531 178.410 176.870 0.015 0.000 1.114 112 L CA 1.510 56.267 54.840 -0.137 0.000 0.777 112 L CB -0.016 41.836 42.059 -0.344 0.000 0.910 112 L HN 0.303 nan 8.230 nan 0.000 0.440 113 E N -1.192 119.062 120.200 0.089 0.000 2.290 113 E HA 0.010 4.360 4.350 0.000 0.000 0.197 113 E C 0.909 177.567 176.600 0.097 0.000 0.948 113 E CA 0.292 56.799 56.400 0.180 0.000 0.895 113 E CB 0.405 30.212 29.700 0.179 0.000 0.865 113 E HN 0.417 nan 8.360 nan 0.000 0.486 114 S N 1.342 117.075 115.700 0.055 0.000 2.566 114 S HA -0.080 4.390 4.470 0.000 0.000 0.280 114 S C 0.869 175.491 174.600 0.038 0.000 1.343 114 S CA 0.077 58.299 58.200 0.036 0.000 1.036 114 S CB 0.935 64.147 63.200 0.020 0.000 0.866 114 S HN 0.318 nan 8.310 nan 0.000 0.526 115 E N 0.020 120.238 120.200 0.029 0.000 2.474 115 E HA 0.075 4.425 4.350 0.000 0.000 0.194 115 E C 0.145 176.757 176.600 0.020 0.000 1.041 115 E CA 0.199 56.615 56.400 0.027 0.000 0.874 115 E CB 0.013 29.726 29.700 0.021 0.000 0.914 115 E HN 0.654 nan 8.360 nan 0.000 0.498 116 D N 0.307 120.717 120.400 0.016 0.000 2.398 116 D HA 0.098 4.738 4.640 0.000 0.000 0.210 116 D C -0.379 175.927 176.300 0.010 0.000 1.094 116 D CA 0.257 54.264 54.000 0.012 0.000 0.839 116 D CB 0.483 41.289 40.800 0.010 0.000 0.963 116 D HN 0.146 nan 8.370 nan 0.000 0.506 117 D N 0.137 120.543 120.400 0.010 0.000 2.661 117 D HA 0.207 4.847 4.640 0.000 0.000 0.228 117 D C -0.956 175.345 176.300 0.002 0.000 1.183 117 D CA -0.371 53.631 54.000 0.004 0.000 0.844 117 D CB 2.410 43.209 40.800 -0.001 0.000 1.555 117 D HN -0.110 nan 8.370 nan 0.000 0.453 118 S N 0.490 116.187 115.700 -0.005 0.000 2.532 118 S HA 0.914 5.384 4.470 0.000 0.000 0.301 118 S C -0.357 174.225 174.600 -0.030 0.000 1.083 118 S CA -0.708 57.485 58.200 -0.012 0.000 1.025 118 S CB 2.001 65.199 63.200 -0.005 0.000 1.056 118 S HN 0.577 nan 8.310 nan 0.000 0.494 119 A N 0.000 122.791 122.820 -0.048 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 119 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486