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 1q7y_1_U DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 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 -0.003 0.000 0.593 2 K N 1.446 121.845 120.400 -0.001 0.000 2.367 2 K HA 0.193 4.513 4.320 0.000 0.000 0.194 2 K C 0.061 176.660 176.600 -0.001 0.000 1.027 2 K CA -0.300 55.986 56.287 -0.001 0.000 1.075 2 K CB 0.158 32.658 32.500 -0.000 0.000 0.845 2 K HN 0.641 nan 8.250 nan 0.000 0.529 3 Q N 1.895 121.694 119.800 -0.002 0.000 2.296 3 Q HA 0.089 4.429 4.340 0.000 0.000 0.262 3 Q C -2.020 173.979 176.000 -0.003 0.000 0.981 3 Q CA -1.855 53.947 55.803 -0.002 0.000 0.905 3 Q CB 1.030 29.767 28.738 -0.002 0.000 1.186 3 Q HN -0.036 nan 8.270 nan 0.000 0.399 4 P HA -0.212 nan 4.420 nan 0.000 0.216 4 P C 0.302 177.600 177.300 -0.004 0.000 1.153 4 P CA 1.293 64.391 63.100 -0.003 0.000 0.858 4 P CB 0.331 32.029 31.700 -0.002 0.000 0.789 5 D N -1.127 119.271 120.400 -0.003 0.000 2.144 5 D HA -0.105 4.535 4.640 0.000 0.000 0.200 5 D C 1.873 178.170 176.300 -0.005 0.000 0.978 5 D CA 1.071 55.069 54.000 -0.004 0.000 0.833 5 D CB -0.273 40.525 40.800 -0.003 0.000 0.961 5 D HN 0.174 nan 8.370 nan 0.000 0.470 6 K N 0.059 120.456 120.400 -0.005 0.000 2.007 6 K HA -0.065 4.255 4.320 0.000 0.000 0.206 6 K C 2.140 178.736 176.600 -0.007 0.000 1.047 6 K CA 0.631 56.915 56.287 -0.005 0.000 0.937 6 K CB -0.030 32.468 32.500 -0.004 0.000 0.718 6 K HN 0.065 nan 8.250 nan 0.000 0.438 7 Q N 0.912 120.709 119.800 -0.006 0.000 2.096 7 Q HA -0.207 4.133 4.340 0.000 0.000 0.208 7 Q C 2.049 178.044 176.000 -0.010 0.000 0.993 7 Q CA 1.735 57.534 55.803 -0.008 0.000 0.862 7 Q CB -0.260 28.475 28.738 -0.006 0.000 0.915 7 Q HN 0.336 nan 8.270 nan 0.000 0.416 8 R N 0.346 120.841 120.500 -0.009 0.000 2.148 8 R HA -0.069 4.271 4.340 0.000 0.000 0.227 8 R C 2.324 178.617 176.300 -0.012 0.000 1.103 8 R CA 1.091 57.185 56.100 -0.010 0.000 0.983 8 R CB -0.180 30.115 30.300 -0.008 0.000 0.874 8 R HN 0.188 nan 8.270 nan 0.000 0.451 9 K N 1.358 121.752 120.400 -0.010 0.000 2.001 9 K HA -0.123 4.197 4.320 0.000 0.000 0.208 9 K C 2.203 178.794 176.600 -0.015 0.000 1.048 9 K CA 1.890 58.171 56.287 -0.011 0.000 0.932 9 K CB -0.019 32.476 32.500 -0.009 0.000 0.715 9 K HN 0.144 nan 8.250 nan 0.000 0.437 10 S N 0.553 116.243 115.700 -0.016 0.000 2.382 10 S HA -0.215 4.255 4.470 0.000 0.000 0.228 10 S C 2.035 176.618 174.600 -0.028 0.000 1.027 10 S CA 1.179 59.366 58.200 -0.021 0.000 0.991 10 S CB -0.420 62.769 63.200 -0.018 0.000 0.823 10 S HN 0.416 nan 8.310 nan 0.000 0.469 11 Q N 0.793 120.578 119.800 -0.025 0.000 2.046 11 Q HA 0.054 4.394 4.340 0.000 0.000 0.200 11 Q C 2.516 178.496 176.000 -0.033 0.000 0.975 11 Q CA 1.177 56.962 55.803 -0.030 0.000 0.836 11 Q CB -0.149 28.575 28.738 -0.023 0.000 0.896 11 Q HN 0.517 nan 8.270 nan 0.000 0.428 12 R N 0.034 120.518 120.500 -0.026 0.000 2.235 12 R HA 0.008 4.348 4.340 0.000 0.000 0.213 12 R C 1.368 177.651 176.300 -0.028 0.000 1.059 12 R CA 0.733 56.818 56.100 -0.025 0.000 0.997 12 R CB 0.272 30.561 30.300 -0.018 0.000 0.884 12 R HN 0.087 nan 8.270 nan 0.000 0.462 13 R N -0.661 119.822 120.500 -0.029 0.000 2.437 13 R HA 0.266 4.607 4.340 0.000 0.000 0.257 13 R C -0.048 176.230 176.300 -0.037 0.000 0.927 13 R CA -0.123 55.961 56.100 -0.028 0.000 1.078 13 R CB 1.035 31.323 30.300 -0.019 0.000 1.161 13 R HN -0.016 nan 8.270 nan 0.000 0.529 14 A N 3.313 126.102 122.820 -0.052 0.000 2.567 14 A HA 0.132 4.452 4.320 0.000 0.000 0.240 14 A C -2.113 175.418 177.584 -0.088 0.000 1.053 14 A CA -0.676 51.313 52.037 -0.080 0.000 0.755 14 A CB -0.188 18.751 19.000 -0.101 0.000 0.978 14 A HN -0.051 nan 8.150 nan 0.000 0.507 15 P HA 0.098 nan 4.420 nan 0.000 0.269 15 P C 1.257 178.510 177.300 -0.079 0.000 1.215 15 P CA -0.435 62.644 63.100 -0.036 0.000 0.780 15 P CB 0.448 32.181 31.700 0.055 0.000 0.898 16 L N 1.705 122.915 121.223 -0.023 0.000 2.026 16 L HA -0.334 4.006 4.340 0.000 0.000 0.231 16 L C 2.570 179.354 176.870 -0.144 0.000 1.095 16 L CA 2.159 56.956 54.840 -0.072 0.000 0.810 16 L CB -1.082 40.968 42.059 -0.015 0.000 0.909 16 L HN 0.700 nan 8.230 nan 0.000 0.444 17 H N -0.280 118.743 119.070 -0.079 0.000 2.489 17 H HA -0.149 4.407 4.556 0.000 0.000 0.295 17 H C 1.385 176.722 175.328 0.015 0.000 1.082 17 H CA 1.512 57.562 56.048 0.003 0.000 1.295 17 H CB -0.413 29.402 29.762 0.090 0.000 1.380 17 H HN 0.552 nan 8.280 nan 0.000 0.548 18 E N 0.538 120.353 120.200 -0.641 0.000 2.476 18 E HA 0.080 4.430 4.350 0.000 0.000 0.191 18 E C 1.599 178.063 176.600 -0.227 0.000 1.064 18 E CA -0.246 55.898 56.400 -0.426 0.000 0.866 18 E CB 0.326 29.765 29.700 -0.436 0.000 0.952 18 E HN 0.502 nan 8.360 nan 0.000 0.492 19 R N -0.468 119.877 120.500 -0.259 0.000 2.265 19 R HA 0.077 4.417 4.340 0.000 0.000 0.194 19 R C 1.492 177.700 176.300 -0.154 0.000 0.931 19 R CA 0.044 56.025 56.100 -0.199 0.000 1.032 19 R CB 0.160 30.332 30.300 -0.212 0.000 0.980 19 R HN 0.245 nan 8.270 nan 0.000 0.497 20 H N 2.365 121.407 119.070 -0.046 0.000 2.390 20 H HA -0.156 4.400 4.556 0.000 0.000 0.298 20 H C 1.772 177.083 175.328 -0.029 0.000 1.106 20 H CA 1.677 57.709 56.048 -0.028 0.000 1.297 20 H CB 0.092 29.846 29.762 -0.013 0.000 1.375 20 H HN 0.285 nan 8.280 nan 0.000 0.509 21 K N 0.956 121.395 120.400 0.065 0.000 2.362 21 K HA -0.113 4.207 4.320 0.000 0.000 0.200 21 K C 1.511 178.115 176.600 0.007 0.000 1.046 21 K CA 1.146 57.450 56.287 0.028 0.000 0.952 21 K CB -0.057 32.448 32.500 0.008 0.000 0.753 21 K HN 0.347 nan 8.250 nan 0.000 0.466 22 Q N 1.084 120.879 119.800 -0.008 0.000 2.424 22 Q HA 0.022 4.362 4.340 0.000 0.000 0.204 22 Q C 1.026 177.022 176.000 -0.006 0.000 0.933 22 Q CA 0.549 56.344 55.803 -0.014 0.000 0.929 22 Q CB 0.753 29.472 28.738 -0.031 0.000 1.037 22 Q HN 0.326 nan 8.270 nan 0.000 0.511 23 V N -1.918 118.000 119.914 0.007 0.000 3.039 23 V HA 0.349 4.469 4.120 0.000 0.000 0.369 23 V C 0.086 176.191 176.094 0.018 0.000 1.344 23 V CA -0.517 61.791 62.300 0.013 0.000 1.270 23 V CB -0.377 31.459 31.823 0.022 0.000 1.284 23 V HN 0.065 nan 8.190 nan 0.000 0.518 24 R N 1.185 121.693 120.500 0.014 0.000 2.500 24 R HA 0.882 5.222 4.340 0.000 0.000 0.277 24 R C -0.116 176.188 176.300 0.006 0.000 1.026 24 R CA 0.366 56.472 56.100 0.010 0.000 1.058 24 R CB 1.904 32.210 30.300 0.010 0.000 1.078 24 R HN 0.594 nan 8.270 nan 0.000 0.509 25 A N 0.802 123.624 122.820 0.004 0.000 2.566 25 A HA 0.445 4.765 4.320 0.000 0.000 0.292 25 A C -0.695 176.894 177.584 0.007 0.000 1.112 25 A CA -0.585 51.455 52.037 0.005 0.000 0.707 25 A CB 1.902 20.905 19.000 0.005 0.000 1.302 25 A HN 0.532 nan 8.150 nan 0.000 0.409 26 T N 0.651 115.211 114.554 0.010 0.000 2.913 26 T HA 0.522 4.872 4.350 0.000 0.000 0.297 26 T C -0.266 174.444 174.700 0.017 0.000 1.029 26 T CA 0.121 62.230 62.100 0.014 0.000 1.104 26 T CB -0.361 68.516 68.868 0.015 0.000 0.964 26 T HN 0.386 nan 8.240 nan 0.000 0.532 27 L N 3.622 124.859 121.223 0.023 0.000 2.322 27 L HA 0.415 4.755 4.340 0.000 0.000 0.279 27 L C 1.068 177.959 176.870 0.034 0.000 1.036 27 L CA -0.924 53.935 54.840 0.032 0.000 0.807 27 L CB 1.603 43.690 42.059 0.046 0.000 1.226 27 L HN 0.767 nan 8.230 nan 0.000 0.433 28 S N 1.431 117.152 115.700 0.035 0.000 2.563 28 S HA 0.035 4.505 4.470 0.000 0.000 0.269 28 S C 1.253 175.873 174.600 0.033 0.000 1.364 28 S CA -0.027 58.192 58.200 0.031 0.000 1.010 28 S CB 0.782 64.001 63.200 0.032 0.000 0.877 28 S HN 0.740 nan 8.310 nan 0.000 0.549 29 A N 1.508 124.343 122.820 0.025 0.000 1.851 29 A HA -0.161 4.159 4.320 0.000 0.000 0.216 29 A C 1.903 179.500 177.584 0.023 0.000 1.195 29 A CA 1.876 53.926 52.037 0.022 0.000 0.622 29 A CB -1.354 17.654 19.000 0.015 0.000 0.831 29 A HN 0.910 nan 8.150 nan 0.000 0.444 30 D N 0.149 120.561 120.400 0.021 0.000 2.154 30 D HA -0.210 4.430 4.640 0.000 0.000 0.190 30 D C 1.897 178.212 176.300 0.025 0.000 1.003 30 D CA 1.682 55.691 54.000 0.015 0.000 0.849 30 D CB -0.567 40.243 40.800 0.017 0.000 0.942 30 D HN 0.481 nan 8.370 nan 0.000 0.446 31 L N 0.238 121.499 121.223 0.062 0.000 2.131 31 L HA -0.118 4.222 4.340 0.000 0.000 0.210 31 L C 2.663 179.618 176.870 0.141 0.000 1.092 31 L CA 0.934 55.854 54.840 0.133 0.000 0.759 31 L CB -0.238 41.911 42.059 0.151 0.000 0.903 31 L HN -0.016 nan 8.230 nan 0.000 0.435 32 R N -0.233 120.316 120.500 0.082 0.000 2.075 32 R HA -0.182 4.158 4.340 0.000 0.000 0.232 32 R C 2.214 178.542 176.300 0.046 0.000 1.126 32 R CA 1.312 57.454 56.100 0.070 0.000 0.963 32 R CB -0.224 30.102 30.300 0.043 0.000 0.858 32 R HN 0.205 nan 8.270 nan 0.000 0.435 33 E N 1.408 121.619 120.200 0.018 0.000 2.012 33 E HA -0.229 4.121 4.350 0.000 0.000 0.197 33 E C 1.749 178.318 176.600 -0.053 0.000 1.007 33 E CA 1.724 58.117 56.400 -0.013 0.000 0.816 33 E CB -0.164 29.524 29.700 -0.019 0.000 0.762 33 E HN 0.246 nan 8.360 nan 0.000 0.451 34 E N -1.381 118.763 120.200 -0.093 0.000 2.048 34 E HA -0.246 4.104 4.350 0.000 0.000 0.202 34 E C 1.767 178.129 176.600 -0.397 0.000 1.021 34 E CA 1.878 58.111 56.400 -0.278 0.000 0.825 34 E CB -0.234 29.238 29.700 -0.380 0.000 0.756 34 E HN 0.445 nan 8.360 nan 0.000 0.454 35 Y N -1.619 118.681 120.300 -0.000 0.000 2.478 35 Y HA 0.281 4.831 4.550 0.000 0.000 0.261 35 Y C 1.267 177.167 175.900 -0.001 0.000 1.127 35 Y CA 0.349 58.448 58.100 -0.001 0.000 1.288 35 Y CB 1.227 39.686 38.460 -0.002 0.000 1.084 35 Y HN 0.235 nan 8.280 nan 0.000 0.530 36 G N 0.895 109.756 108.800 0.102 0.000 2.204 36 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 36 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 36 G C -0.324 174.617 174.900 0.069 0.000 1.062 36 G CA -0.130 45.009 45.100 0.065 0.000 0.798 36 G HN 0.379 nan 8.290 nan 0.000 0.496 37 Q N -2.098 117.750 119.800 0.080 0.000 2.456 37 Q HA 0.603 4.943 4.340 0.000 0.000 0.284 37 Q C 0.911 176.940 176.000 0.049 0.000 1.061 37 Q CA -1.025 54.812 55.803 0.057 0.000 0.799 37 Q CB 1.560 30.329 28.738 0.052 0.000 1.445 37 Q HN 0.155 nan 8.270 nan 0.000 0.411 38 R N 0.447 120.966 120.500 0.033 0.000 2.156 38 R HA 0.097 4.437 4.340 0.000 0.000 0.207 38 R C 0.185 176.500 176.300 0.024 0.000 1.040 38 R CA 1.060 57.176 56.100 0.027 0.000 1.013 38 R CB 0.472 30.784 30.300 0.020 0.000 0.931 38 R HN 0.729 nan 8.270 nan 0.000 0.465 39 N N -1.661 117.049 118.700 0.018 0.000 2.972 39 N HA 0.360 5.100 4.740 0.000 0.000 0.262 39 N C -1.687 173.822 175.510 -0.001 0.000 1.478 39 N CA -0.915 52.141 53.050 0.010 0.000 0.841 39 N CB 2.193 40.685 38.487 0.008 0.000 1.512 39 N HN -0.108 nan 8.380 nan 0.000 0.548 40 V N -0.611 119.296 119.914 -0.010 0.000 3.216 40 V HA 0.417 4.537 4.120 0.000 0.000 0.302 40 V C -1.220 174.861 176.094 -0.021 0.000 1.286 40 V CA -0.933 61.349 62.300 -0.029 0.000 1.048 40 V CB 2.413 34.203 31.823 -0.054 0.000 1.081 40 V HN 0.800 nan 8.190 nan 0.000 0.442 41 R N 2.983 123.467 120.500 -0.026 0.000 2.242 41 R HA 0.482 4.822 4.340 0.000 0.000 0.334 41 R C -0.880 175.411 176.300 -0.015 0.000 1.071 41 R CA -0.300 55.796 56.100 -0.007 0.000 0.922 41 R CB 0.783 31.082 30.300 -0.002 0.000 1.023 41 R HN 0.651 nan 8.270 nan 0.000 0.458 42 V N 5.285 125.197 119.914 -0.004 0.000 2.644 42 V HA -0.094 4.026 4.120 0.000 0.000 0.305 42 V C 0.727 176.818 176.094 -0.006 0.000 1.053 42 V CA 0.713 63.009 62.300 -0.007 0.000 1.186 42 V CB 0.127 31.951 31.823 0.000 0.000 0.895 42 V HN 0.848 nan 8.190 nan 0.000 0.490 43 N N 2.413 121.103 118.700 -0.016 0.000 2.362 43 N HA 0.504 5.244 4.740 0.000 0.000 0.299 43 N C 0.671 176.174 175.510 -0.012 0.000 1.170 43 N CA -0.276 52.764 53.050 -0.016 0.000 0.825 43 N CB 2.060 40.529 38.487 -0.030 0.000 1.299 43 N HN 0.679 nan 8.380 nan 0.000 0.502 44 A N 0.399 123.212 122.820 -0.012 0.000 2.264 44 A HA 0.067 4.387 4.320 0.000 0.000 0.207 44 A C 1.418 178.997 177.584 -0.009 0.000 1.196 44 A CA 1.178 53.209 52.037 -0.011 0.000 0.778 44 A CB -0.668 18.322 19.000 -0.016 0.000 0.779 44 A HN 0.757 nan 8.150 nan 0.000 0.483 45 G N -1.007 107.786 108.800 -0.011 0.000 2.743 45 G HA2 0.135 4.095 3.960 0.000 0.000 0.206 45 G HA3 0.135 4.095 3.960 0.000 0.000 0.206 45 G C 0.010 174.906 174.900 -0.006 0.000 1.115 45 G CA -0.049 45.046 45.100 -0.009 0.000 0.782 45 G HN 0.416 nan 8.290 nan 0.000 0.524 46 D N 1.112 121.506 120.400 -0.009 0.000 2.382 46 D HA 0.297 4.937 4.640 0.000 0.000 0.240 46 D C 0.066 176.367 176.300 0.002 0.000 1.146 46 D CA 0.646 54.642 54.000 -0.006 0.000 0.897 46 D CB 1.005 41.798 40.800 -0.012 0.000 1.197 46 D HN -0.120 nan 8.370 nan 0.000 0.432 47 T N 0.415 114.973 114.554 0.006 0.000 2.929 47 T HA 0.562 4.912 4.350 0.000 0.000 0.284 47 T C -0.342 174.364 174.700 0.011 0.000 1.014 47 T CA -0.536 61.570 62.100 0.010 0.000 1.051 47 T CB 1.530 70.406 68.868 0.014 0.000 1.028 47 T HN 0.061 nan 8.240 nan 0.000 0.485 48 V N 2.191 122.113 119.914 0.012 0.000 3.120 48 V HA 0.443 4.563 4.120 0.000 0.000 0.303 48 V C -1.463 174.641 176.094 0.017 0.000 1.238 48 V CA -1.009 61.298 62.300 0.013 0.000 1.008 48 V CB 2.527 34.354 31.823 0.007 0.000 1.064 48 V HN 1.013 nan 8.190 nan 0.000 0.434 49 E N 3.171 123.383 120.200 0.020 0.000 2.158 49 E HA 0.668 5.018 4.350 0.000 0.000 0.271 49 E C -1.269 175.348 176.600 0.027 0.000 0.911 49 E CA -0.756 55.659 56.400 0.026 0.000 0.767 49 E CB 2.144 31.860 29.700 0.027 0.000 1.120 49 E HN 0.288 nan 8.360 nan 0.000 0.405 50 V N 5.293 125.230 119.914 0.038 0.000 2.439 50 V HA -0.007 4.113 4.120 0.000 0.000 0.271 50 V C 0.887 177.010 176.094 0.049 0.000 1.040 50 V CA 0.116 62.443 62.300 0.045 0.000 1.002 50 V CB 0.242 32.110 31.823 0.075 0.000 1.000 50 V HN 0.786 nan 8.190 nan 0.000 0.477 51 L N 4.566 125.812 121.223 0.038 0.000 2.554 51 L HA 0.238 4.578 4.340 0.000 0.000 0.225 51 L C 2.010 178.902 176.870 0.037 0.000 1.104 51 L CA 0.240 55.100 54.840 0.034 0.000 0.866 51 L CB -0.153 41.921 42.059 0.025 0.000 1.047 51 L HN 0.536 nan 8.230 nan 0.000 0.468 52 R N -0.234 120.293 120.500 0.044 0.000 2.428 52 R HA 0.266 4.606 4.340 0.000 0.000 0.193 52 R C 1.246 177.582 176.300 0.061 0.000 0.852 52 R CA 0.680 56.806 56.100 0.043 0.000 1.055 52 R CB -0.415 29.904 30.300 0.031 0.000 1.343 52 R HN 0.199 nan 8.270 nan 0.000 0.655 53 G N 1.368 110.221 108.800 0.089 0.000 2.332 53 G HA2 -0.149 3.812 3.960 0.000 0.000 0.311 53 G HA3 -0.149 3.812 3.960 0.000 0.000 0.311 53 G C 0.274 175.255 174.900 0.134 0.000 1.392 53 G CA 0.169 45.349 45.100 0.134 0.000 1.110 53 G HN 0.074 nan 8.290 nan 0.000 0.594 54 D N -0.929 119.579 120.400 0.180 0.000 2.349 54 D HA 0.066 4.706 4.640 0.000 0.000 0.215 54 D C 1.380 177.629 176.300 -0.085 0.000 1.016 54 D CA 0.402 54.409 54.000 0.012 0.000 0.870 54 D CB 0.092 40.854 40.800 -0.064 0.000 0.917 54 D HN 0.210 nan 8.370 nan 0.000 0.524 55 F N 0.736 120.682 119.950 -0.007 0.000 2.641 55 F HA 0.347 4.874 4.527 0.000 0.000 0.302 55 F C 1.079 176.877 175.800 -0.003 0.000 1.098 55 F CA -0.688 57.308 58.000 -0.007 0.000 1.318 55 F CB -0.234 38.760 39.000 -0.009 0.000 1.035 55 F HN -0.239 nan 8.300 nan 0.000 0.551 56 A N 0.164 123.067 122.820 0.138 0.000 2.511 56 A HA 0.461 4.782 4.320 0.000 0.000 0.242 56 A C 1.447 179.067 177.584 0.061 0.000 1.069 56 A CA 0.982 53.071 52.037 0.087 0.000 0.763 56 A CB -0.466 18.567 19.000 0.056 0.000 1.001 56 A HN 0.853 nan 8.150 nan 0.000 0.498 57 G N 1.577 110.411 108.800 0.056 0.000 2.424 57 G HA2 -0.174 3.786 3.960 0.000 0.000 0.207 57 G HA3 -0.174 3.786 3.960 0.000 0.000 0.207 57 G C 0.242 175.172 174.900 0.049 0.000 1.061 57 G CA 0.193 45.317 45.100 0.040 0.000 0.657 57 G HN 0.829 nan 8.290 nan 0.000 0.508 58 E N 1.136 121.381 120.200 0.075 0.000 2.425 58 E HA 0.496 4.846 4.350 0.000 0.000 0.258 58 E C -0.145 176.494 176.600 0.065 0.000 1.151 58 E CA 0.414 56.863 56.400 0.081 0.000 0.958 58 E CB 0.628 30.410 29.700 0.137 0.000 0.968 58 E HN 0.471 nan 8.360 nan 0.000 0.451 59 E N -0.593 119.639 120.200 0.054 0.000 2.314 59 E HA 0.581 4.931 4.350 0.000 0.000 0.272 59 E C -0.915 175.706 176.600 0.035 0.000 0.884 59 E CA -0.624 55.799 56.400 0.038 0.000 0.753 59 E CB 2.136 31.854 29.700 0.030 0.000 1.213 59 E HN 0.568 nan 8.360 nan 0.000 0.432 60 G N 1.525 110.341 108.800 0.026 0.000 2.601 60 G HA2 0.219 4.179 3.960 0.000 0.000 0.291 60 G HA3 0.219 4.179 3.960 0.000 0.000 0.291 60 G C -1.474 173.435 174.900 0.015 0.000 1.456 60 G CA -0.762 44.351 45.100 0.021 0.000 0.804 60 G HN 0.499 nan 8.290 nan 0.000 0.499 61 E N -0.144 120.064 120.200 0.014 0.000 2.366 61 E HA 0.405 4.755 4.350 0.000 0.000 0.266 61 E C -0.295 176.312 176.600 0.011 0.000 1.051 61 E CA -0.552 55.855 56.400 0.012 0.000 0.884 61 E CB 1.280 30.988 29.700 0.012 0.000 1.006 61 E HN 0.185 nan 8.360 nan 0.000 0.417 62 V N 6.788 126.708 119.914 0.009 0.000 2.405 62 V HA -0.010 4.110 4.120 0.000 0.000 0.264 62 V C 1.110 177.212 176.094 0.013 0.000 1.048 62 V CA -0.218 62.089 62.300 0.012 0.000 0.966 62 V CB 0.586 32.412 31.823 0.005 0.000 1.015 62 V HN 0.739 nan 8.190 nan 0.000 0.477 63 I N 3.337 123.924 120.570 0.028 0.000 2.716 63 I HA 0.117 4.287 4.170 0.000 0.000 0.259 63 I C 0.866 176.980 176.117 -0.004 0.000 1.172 63 I CA 0.895 62.209 61.300 0.025 0.000 1.478 63 I CB -0.661 37.370 38.000 0.052 0.000 1.104 63 I HN 0.699 nan 8.210 nan 0.000 0.439 64 N N -0.411 118.279 118.700 -0.017 0.000 2.367 64 N HA 0.433 5.173 4.740 0.000 0.000 0.278 64 N C -1.579 173.866 175.510 -0.108 0.000 1.117 64 N CA -0.245 52.736 53.050 -0.115 0.000 0.867 64 N CB 2.409 40.701 38.487 -0.325 0.000 1.649 64 N HN -0.256 nan 8.380 nan 0.000 0.479 65 V N 2.194 122.052 119.914 -0.094 0.000 2.483 65 V HA 0.414 4.534 4.120 0.000 0.000 0.297 65 V C -1.050 175.001 176.094 -0.071 0.000 1.027 65 V CA -0.788 61.476 62.300 -0.060 0.000 0.855 65 V CB 1.567 33.380 31.823 -0.015 0.000 0.995 65 V HN 0.685 nan 8.190 nan 0.000 0.424 66 D N 4.210 124.566 120.400 -0.073 0.000 2.381 66 D HA 0.365 5.005 4.640 0.000 0.000 0.235 66 D C 0.744 177.014 176.300 -0.050 0.000 1.068 66 D CA -0.372 53.588 54.000 -0.067 0.000 0.832 66 D CB 2.029 42.785 40.800 -0.073 0.000 1.101 66 D HN 0.390 nan 8.370 nan 0.000 0.515 67 L N 2.858 124.044 121.223 -0.061 0.000 2.027 67 L HA -0.121 4.219 4.340 0.000 0.000 0.206 67 L C 2.078 178.898 176.870 -0.084 0.000 1.074 67 L CA 0.877 55.662 54.840 -0.092 0.000 0.745 67 L CB -0.149 41.824 42.059 -0.144 0.000 0.898 67 L HN 0.528 nan 8.230 nan 0.000 0.433 68 D N 0.756 121.115 120.400 -0.068 0.000 2.092 68 D HA -0.224 4.416 4.640 0.000 0.000 0.193 68 D C 1.729 178.004 176.300 -0.041 0.000 0.994 68 D CA 1.567 55.535 54.000 -0.053 0.000 0.828 68 D CB 0.161 40.937 40.800 -0.041 0.000 0.963 68 D HN 0.214 nan 8.370 nan 0.000 0.450 69 K N -0.280 120.100 120.400 -0.032 0.000 2.404 69 K HA 0.356 4.676 4.320 0.000 0.000 0.194 69 K C 0.443 177.031 176.600 -0.019 0.000 1.023 69 K CA 0.452 56.727 56.287 -0.020 0.000 1.094 69 K CB 0.483 32.979 32.500 -0.007 0.000 0.841 69 K HN 0.161 nan 8.250 nan 0.000 0.523 70 A N 1.001 123.803 122.820 -0.030 0.000 2.312 70 A HA -0.153 4.167 4.320 0.000 0.000 0.286 70 A C -0.173 177.406 177.584 -0.009 0.000 1.425 70 A CA 0.553 52.575 52.037 -0.025 0.000 0.748 70 A CB -1.751 17.233 19.000 -0.026 0.000 1.126 70 A HN 0.086 nan 8.150 nan 0.000 0.368 71 V N 1.231 121.144 119.914 -0.002 0.000 3.188 71 V HA 0.823 4.943 4.120 0.000 0.000 0.305 71 V C 0.128 176.242 176.094 0.032 0.000 1.232 71 V CA -0.181 62.130 62.300 0.018 0.000 1.043 71 V CB 2.393 34.237 31.823 0.035 0.000 1.068 71 V HN 1.141 nan 8.190 nan 0.000 0.439 72 I N -0.894 119.714 120.570 0.063 0.000 2.934 72 I HA 0.747 4.917 4.170 0.000 0.000 0.306 72 I C -1.425 174.825 176.117 0.222 0.000 1.110 72 I CA -0.792 60.561 61.300 0.088 0.000 1.019 72 I CB 2.667 40.686 38.000 0.032 0.000 1.227 72 I HN 0.556 nan 8.210 nan 0.000 0.434 73 H N 2.741 121.778 119.070 -0.056 0.000 2.511 73 H HA 0.662 5.218 4.556 0.000 0.000 0.328 73 H C -0.810 174.480 175.328 -0.064 0.000 1.044 73 H CA -0.728 55.279 56.048 -0.069 0.000 1.212 73 H CB 2.003 31.735 29.762 -0.050 0.000 1.428 73 H HN 0.402 nan 8.280 nan 0.000 0.483 74 V N 2.977 122.888 119.914 -0.006 0.000 2.513 74 V HA 0.120 4.240 4.120 0.000 0.000 0.299 74 V C 0.545 176.624 176.094 -0.024 0.000 1.035 74 V CA -1.044 61.245 62.300 -0.017 0.000 0.889 74 V CB 1.758 33.552 31.823 -0.049 0.000 0.988 74 V HN 0.770 nan 8.190 nan 0.000 0.440 75 E N 3.609 123.812 120.200 0.005 0.000 2.568 75 E HA -0.082 4.268 4.350 0.000 0.000 0.262 75 E C 0.313 176.919 176.600 0.011 0.000 0.961 75 E CA 0.755 57.161 56.400 0.011 0.000 0.945 75 E CB 0.145 29.856 29.700 0.018 0.000 0.924 75 E HN 0.767 nan 8.360 nan 0.000 0.467 76 D N 1.388 121.799 120.400 0.018 0.000 2.946 76 D HA -0.174 4.466 4.640 0.000 0.000 0.202 76 D C -0.523 175.829 176.300 0.087 0.000 1.068 76 D CA 1.019 55.048 54.000 0.050 0.000 1.011 76 D CB -1.080 39.757 40.800 0.061 0.000 1.105 76 D HN 0.234 nan 8.370 nan 0.000 0.425 77 V N 2.019 121.918 119.914 -0.025 0.000 2.222 77 V HA 0.331 4.452 4.120 0.000 0.000 0.253 77 V C 1.037 176.969 176.094 -0.270 0.000 1.210 77 V CA 0.617 62.776 62.300 -0.235 0.000 1.079 77 V CB 0.617 32.155 31.823 -0.474 0.000 1.265 77 V HN 0.309 nan 8.190 nan 0.000 0.494 78 T N 1.740 116.323 114.554 0.047 0.000 2.858 78 T HA 0.847 5.197 4.350 0.000 0.000 0.285 78 T C -0.758 174.045 174.700 0.171 0.000 1.052 78 T CA -0.899 61.221 62.100 0.034 0.000 1.009 78 T CB 2.094 70.980 68.868 0.030 0.000 1.241 78 T HN 0.169 nan 8.240 nan 0.000 0.542 79 L N 0.543 121.813 121.223 0.078 0.000 2.401 79 L HA 0.562 4.902 4.340 0.000 0.000 0.266 79 L C -0.638 176.259 176.870 0.044 0.000 0.991 79 L CA -1.094 53.795 54.840 0.082 0.000 0.818 79 L CB 2.260 44.353 42.059 0.056 0.000 1.321 79 L HN 0.753 nan 8.230 nan 0.000 0.413 80 E N 3.598 123.822 120.200 0.039 0.000 1.944 80 E HA 0.129 4.479 4.350 0.000 0.000 0.272 80 E C -0.375 176.236 176.600 0.017 0.000 1.195 80 E CA 0.017 56.431 56.400 0.024 0.000 0.926 80 E CB 0.223 29.934 29.700 0.017 0.000 1.051 80 E HN 0.248 nan 8.360 nan 0.000 0.404 81 K N 1.804 122.213 120.400 0.014 0.000 2.244 81 K HA 0.059 4.379 4.320 0.000 0.000 0.242 81 K C 1.146 177.751 176.600 0.009 0.000 1.082 81 K CA 0.475 56.768 56.287 0.011 0.000 0.841 81 K CB 0.253 32.758 32.500 0.009 0.000 1.129 81 K HN 0.435 nan 8.250 nan 0.000 0.516 82 T N 1.069 115.627 114.554 0.007 0.000 2.770 82 T HA -0.131 4.219 4.350 0.000 0.000 0.258 82 T C 1.210 175.914 174.700 0.006 0.000 1.039 82 T CA 1.723 63.827 62.100 0.006 0.000 1.143 82 T CB -0.466 68.405 68.868 0.005 0.000 0.866 82 T HN 0.722 nan 8.240 nan 0.000 0.428 83 D N 1.184 121.587 120.400 0.006 0.000 2.411 83 D HA 0.144 4.784 4.640 0.000 0.000 0.226 83 D C 1.475 177.779 176.300 0.006 0.000 0.988 83 D CA 0.857 54.860 54.000 0.006 0.000 0.938 83 D CB -0.879 39.924 40.800 0.006 0.000 0.883 83 D HN 0.536 nan 8.370 nan 0.000 0.525 84 G N -0.334 108.470 108.800 0.007 0.000 2.175 84 G HA2 -0.343 3.617 3.960 0.000 0.000 0.244 84 G HA3 -0.343 3.617 3.960 0.000 0.000 0.244 84 G C 0.026 174.931 174.900 0.009 0.000 0.982 84 G CA 0.118 45.222 45.100 0.008 0.000 0.641 84 G HN 0.618 nan 8.290 nan 0.000 0.527 85 E N 0.555 120.761 120.200 0.009 0.000 2.383 85 E HA 0.473 4.823 4.350 0.000 0.000 0.264 85 E C -0.041 176.566 176.600 0.012 0.000 1.050 85 E CA -0.327 56.080 56.400 0.011 0.000 0.896 85 E CB 0.420 30.126 29.700 0.010 0.000 0.982 85 E HN 0.364 nan 8.360 nan 0.000 0.424 86 E N 2.762 122.970 120.200 0.013 0.000 2.151 86 E HA 0.340 4.690 4.350 0.000 0.000 0.275 86 E C -1.333 175.272 176.600 0.008 0.000 0.936 86 E CA -0.834 55.575 56.400 0.015 0.000 0.777 86 E CB 1.318 31.030 29.700 0.020 0.000 1.108 86 E HN 0.339 nan 8.360 nan 0.000 0.401 87 V N 2.040 121.953 119.914 -0.002 0.000 2.876 87 V HA 0.670 4.790 4.120 0.000 0.000 0.312 87 V C -2.536 173.513 176.094 -0.075 0.000 1.085 87 V CA -2.622 59.664 62.300 -0.024 0.000 0.945 87 V CB 1.472 33.284 31.823 -0.017 0.000 1.017 87 V HN 0.613 nan 8.190 nan 0.000 0.428 88 P HA 0.109 nan 4.420 nan 0.000 0.265 88 P C -0.848 176.224 177.300 -0.379 0.000 1.193 88 P CA 0.001 62.890 63.100 -0.352 0.000 0.765 88 P CB 0.844 32.142 31.700 -0.670 0.000 0.823 89 R N 5.422 125.699 120.500 -0.371 0.000 2.215 89 R HA 0.437 4.777 4.340 0.000 0.000 0.337 89 R C -2.542 173.547 176.300 -0.352 0.000 1.010 89 R CA -2.820 53.099 56.100 -0.302 0.000 0.871 89 R CB -0.710 29.411 30.300 -0.298 0.000 1.134 89 R HN 0.281 nan 8.270 nan 0.000 0.477 90 P HA 0.020 nan 4.420 nan 0.000 0.262 90 P C -0.816 176.421 177.300 -0.104 0.000 1.182 90 P CA 0.327 63.353 63.100 -0.123 0.000 0.761 90 P CB 0.528 32.212 31.700 -0.026 0.000 0.795 91 L N 2.204 123.385 121.223 -0.070 0.000 2.323 91 L HA 0.474 4.814 4.340 0.000 0.000 0.265 91 L C 0.291 177.149 176.870 -0.021 0.000 1.012 91 L CA -0.834 53.969 54.840 -0.062 0.000 0.820 91 L CB 1.860 43.868 42.059 -0.085 0.000 1.334 91 L HN 0.267 nan 8.230 nan 0.000 0.427 92 D N 0.415 120.806 120.400 -0.015 0.000 2.329 92 D HA 0.068 4.708 4.640 0.000 0.000 0.232 92 D C 1.123 177.421 176.300 -0.003 0.000 1.088 92 D CA -0.195 53.801 54.000 -0.006 0.000 0.835 92 D CB 1.900 42.698 40.800 -0.003 0.000 1.078 92 D HN 0.719 nan 8.370 nan 0.000 0.495 93 T N 0.317 114.871 114.554 -0.001 0.000 2.946 93 T HA -0.223 4.127 4.350 0.000 0.000 0.270 93 T C 1.563 176.265 174.700 0.003 0.000 1.129 93 T CA 1.474 63.575 62.100 0.001 0.000 1.103 93 T CB -0.059 68.811 68.868 0.004 0.000 0.839 93 T HN 0.221 nan 8.240 nan 0.000 0.544 94 S N 1.236 116.938 115.700 0.003 0.000 2.603 94 S HA 0.073 4.543 4.470 0.000 0.000 0.220 94 S C 1.214 175.819 174.600 0.008 0.000 0.967 94 S CA -0.015 58.188 58.200 0.005 0.000 0.920 94 S CB -0.392 62.810 63.200 0.004 0.000 0.773 94 S HN 0.636 nan 8.310 nan 0.000 0.529 95 N N 0.676 119.381 118.700 0.008 0.000 2.200 95 N HA 0.248 4.988 4.740 0.000 0.000 0.224 95 N C -0.708 174.811 175.510 0.014 0.000 1.179 95 N CA 0.032 53.090 53.050 0.013 0.000 0.877 95 N CB 1.311 39.808 38.487 0.016 0.000 1.072 95 N HN 0.177 nan 8.380 nan 0.000 0.519 96 V N 0.853 120.773 119.914 0.010 0.000 2.815 96 V HA 0.460 4.580 4.120 0.000 0.000 0.314 96 V C -0.200 175.901 176.094 0.012 0.000 1.064 96 V CA -0.875 61.431 62.300 0.010 0.000 0.952 96 V CB 3.133 34.957 31.823 0.003 0.000 1.020 96 V HN 0.059 nan 8.190 nan 0.000 0.439 97 R N 2.627 123.135 120.500 0.014 0.000 2.532 97 R HA 0.637 4.977 4.340 0.000 0.000 0.297 97 R C -1.784 174.525 176.300 0.015 0.000 0.984 97 R CA -0.479 55.630 56.100 0.015 0.000 0.884 97 R CB 2.023 32.334 30.300 0.018 0.000 1.182 97 R HN 0.507 nan 8.270 nan 0.000 0.442 98 V N 4.191 124.113 119.914 0.014 0.000 2.508 98 V HA 0.103 4.223 4.120 0.000 0.000 0.281 98 V C 1.299 177.405 176.094 0.021 0.000 1.041 98 V CA 0.339 62.646 62.300 0.012 0.000 1.016 98 V CB 1.218 33.044 31.823 0.005 0.000 0.984 98 V HN 1.043 nan 8.190 nan 0.000 0.478 99 T N -0.683 113.884 114.554 0.021 0.000 2.969 99 T HA 0.195 4.545 4.350 0.000 0.000 0.250 99 T C 0.256 174.975 174.700 0.031 0.000 1.021 99 T CA 0.010 62.127 62.100 0.027 0.000 1.003 99 T CB 0.507 69.389 68.868 0.024 0.000 1.040 99 T HN 0.598 nan 8.240 nan 0.000 0.492 100 D N 0.085 120.500 120.400 0.025 0.000 2.756 100 D HA 0.509 5.149 4.640 0.000 0.000 0.226 100 D C -1.380 174.930 176.300 0.016 0.000 1.186 100 D CA -0.541 53.476 54.000 0.028 0.000 0.845 100 D CB 2.571 43.385 40.800 0.023 0.000 1.610 100 D HN 0.180 nan 8.370 nan 0.000 0.465 101 L N 1.457 122.690 121.223 0.017 0.000 2.333 101 L HA 0.391 4.731 4.340 0.000 0.000 0.269 101 L C -0.083 176.781 176.870 -0.009 0.000 1.010 101 L CA -0.888 53.945 54.840 -0.013 0.000 0.818 101 L CB 1.985 44.014 42.059 -0.050 0.000 1.306 101 L HN 0.308 nan 8.230 nan 0.000 0.430 102 D N 2.840 123.226 120.400 -0.024 0.000 2.427 102 D HA 0.271 4.911 4.640 0.000 0.000 0.226 102 D C -0.198 176.083 176.300 -0.033 0.000 1.076 102 D CA -0.214 53.775 54.000 -0.019 0.000 0.849 102 D CB 1.289 42.078 40.800 -0.018 0.000 1.052 102 D HN 0.416 nan 8.370 nan 0.000 0.515 103 L N 3.391 124.601 121.223 -0.022 0.000 3.017 103 L HA 0.223 4.563 4.340 0.000 0.000 0.255 103 L C 1.522 178.382 176.870 -0.016 0.000 1.247 103 L CA -0.179 54.644 54.840 -0.028 0.000 1.038 103 L CB 0.262 42.313 42.059 -0.014 0.000 1.380 103 L HN 0.319 nan 8.230 nan 0.000 0.548 104 E N 0.268 120.459 120.200 -0.015 0.000 2.463 104 E HA -0.151 4.199 4.350 0.000 0.000 0.201 104 E C 0.318 176.909 176.600 -0.014 0.000 1.045 104 E CA 0.561 56.955 56.400 -0.010 0.000 0.872 104 E CB 0.162 29.856 29.700 -0.009 0.000 0.797 104 E HN 0.308 nan 8.360 nan 0.000 0.538 105 D N 0.328 120.714 120.400 -0.022 0.000 2.280 105 D HA 0.038 4.678 4.640 0.000 0.000 0.236 105 D C 0.443 176.728 176.300 -0.024 0.000 1.082 105 D CA -0.108 53.877 54.000 -0.025 0.000 0.834 105 D CB 1.067 41.845 40.800 -0.036 0.000 1.100 105 D HN -0.050 nan 8.370 nan 0.000 0.486 106 E N 2.654 122.845 120.200 -0.016 0.000 2.051 106 E HA -0.187 4.163 4.350 0.000 0.000 0.192 106 E C 1.476 178.066 176.600 -0.017 0.000 0.991 106 E CA 1.053 57.447 56.400 -0.011 0.000 0.799 106 E CB 0.271 29.967 29.700 -0.007 0.000 0.748 106 E HN 0.478 nan 8.360 nan 0.000 0.449 107 K N 0.737 121.123 120.400 -0.024 0.000 2.032 107 K HA -0.172 4.148 4.320 0.000 0.000 0.209 107 K C 2.337 178.912 176.600 -0.042 0.000 1.048 107 K CA 1.081 57.350 56.287 -0.030 0.000 0.927 107 K CB -0.192 32.288 32.500 -0.034 0.000 0.712 107 K HN 0.022 nan 8.250 nan 0.000 0.441 108 R N 1.502 121.969 120.500 -0.055 0.000 2.070 108 R HA -0.175 4.165 4.340 0.000 0.000 0.233 108 R C 2.294 178.542 176.300 -0.087 0.000 1.137 108 R CA 1.781 57.835 56.100 -0.078 0.000 0.945 108 R CB -0.124 30.125 30.300 -0.085 0.000 0.845 108 R HN 0.258 nan 8.270 nan 0.000 0.430 109 E N -0.125 120.034 120.200 -0.069 0.000 2.153 109 E HA -0.196 4.154 4.350 0.000 0.000 0.194 109 E C 1.687 178.280 176.600 -0.012 0.000 0.988 109 E CA 1.066 57.433 56.400 -0.055 0.000 0.811 109 E CB -0.058 29.638 29.700 -0.008 0.000 0.746 109 E HN 0.453 nan 8.360 nan 0.000 0.466 110 A N 1.600 124.414 122.820 -0.010 0.000 1.841 110 A HA -0.223 4.097 4.320 0.000 0.000 0.216 110 A C 2.232 179.819 177.584 0.004 0.000 1.199 110 A CA 1.778 53.818 52.037 0.004 0.000 0.621 110 A CB -0.668 18.329 19.000 -0.005 0.000 0.835 110 A HN 0.214 nan 8.150 nan 0.000 0.445 111 R N -0.919 119.569 120.500 -0.020 0.000 2.103 111 R HA -0.127 4.213 4.340 0.000 0.000 0.242 111 R C 2.209 178.497 176.300 -0.021 0.000 1.142 111 R CA 1.585 57.671 56.100 -0.024 0.000 0.960 111 R CB -0.554 29.718 30.300 -0.045 0.000 0.858 111 R HN 0.566 nan 8.270 nan 0.000 0.439 112 L N 0.407 121.590 121.223 -0.067 0.000 1.970 112 L HA -0.248 4.092 4.340 0.000 0.000 0.212 112 L C 2.300 179.242 176.870 0.120 0.000 1.071 112 L CA 1.676 56.448 54.840 -0.113 0.000 0.751 112 L CB -0.295 41.480 42.059 -0.474 0.000 0.889 112 L HN 0.262 nan 8.230 nan 0.000 0.432 113 E N -0.315 120.002 120.200 0.195 0.000 2.051 113 E HA -0.137 4.213 4.350 0.000 0.000 0.192 113 E C 1.164 177.835 176.600 0.119 0.000 0.991 113 E CA 0.890 57.431 56.400 0.236 0.000 0.799 113 E CB -0.057 29.751 29.700 0.180 0.000 0.748 113 E HN 0.512 nan 8.360 nan 0.000 0.449 114 S N 0.829 116.572 115.700 0.070 0.000 2.553 114 S HA -0.162 4.308 4.470 0.000 0.000 0.271 114 S C 0.846 175.474 174.600 0.047 0.000 1.362 114 S CA 0.615 58.842 58.200 0.045 0.000 1.010 114 S CB 0.615 63.831 63.200 0.027 0.000 0.865 114 S HN 0.416 nan 8.310 nan 0.000 0.543 115 E N -0.789 119.431 120.200 0.033 0.000 2.526 115 E HA 0.187 4.537 4.350 0.000 0.000 0.208 115 E C -0.092 176.521 176.600 0.022 0.000 0.997 115 E CA -0.238 56.180 56.400 0.030 0.000 0.961 115 E CB 0.143 29.857 29.700 0.023 0.000 1.030 115 E HN 0.642 nan 8.360 nan 0.000 0.483 116 D N 0.465 120.876 120.400 0.019 0.000 2.398 116 D HA 0.097 4.737 4.640 0.000 0.000 0.210 116 D C -0.345 175.962 176.300 0.012 0.000 1.094 116 D CA 0.267 54.276 54.000 0.014 0.000 0.839 116 D CB 0.682 41.488 40.800 0.011 0.000 0.963 116 D HN 0.148 nan 8.370 nan 0.000 0.506 117 D N 0.207 120.615 120.400 0.013 0.000 2.596 117 D HA 0.227 4.867 4.640 0.000 0.000 0.234 117 D C -1.053 175.251 176.300 0.006 0.000 1.181 117 D CA -0.369 53.635 54.000 0.007 0.000 0.856 117 D CB 2.500 43.302 40.800 0.003 0.000 1.498 117 D HN -0.101 nan 8.370 nan 0.000 0.446 118 S N 0.310 116.009 115.700 -0.001 0.000 2.513 118 S HA 0.890 5.360 4.470 0.000 0.000 0.299 118 S C -0.372 174.212 174.600 -0.027 0.000 1.087 118 S CA -0.746 57.450 58.200 -0.008 0.000 1.012 118 S CB 1.927 65.127 63.200 -0.000 0.000 1.044 118 S HN 0.577 nan 8.310 nan 0.000 0.485 119 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 51.994 52.037 -0.072 0.000 0.836 119 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486