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 3cme_1_T DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 K N 0.293 120.694 120.400 0.000 0.000 2.334 2 K HA 0.295 4.615 4.320 0.000 0.000 0.195 2 K C 0.191 176.791 176.600 -0.000 0.000 1.045 2 K CA -0.077 56.210 56.287 0.000 0.000 1.004 2 K CB -0.259 32.241 32.500 0.001 0.000 0.837 2 K HN 0.554 nan 8.250 nan 0.000 0.510 3 Q N 1.982 121.782 119.800 -0.000 0.000 2.271 3 Q HA 0.068 4.408 4.340 0.000 0.000 0.273 3 Q C -2.020 173.979 176.000 -0.001 0.000 1.051 3 Q CA -1.674 54.129 55.803 -0.000 0.000 0.901 3 Q CB 0.905 29.642 28.738 -0.000 0.000 1.174 3 Q HN 0.027 nan 8.270 nan 0.000 0.385 4 P HA -0.223 nan 4.420 nan 0.000 0.216 4 P C 0.374 177.673 177.300 -0.002 0.000 1.153 4 P CA 1.248 64.347 63.100 -0.001 0.000 0.858 4 P CB 0.317 32.017 31.700 -0.001 0.000 0.789 5 D N -0.501 119.898 120.400 -0.002 0.000 2.103 5 D HA -0.176 4.464 4.640 0.000 0.000 0.190 5 D C 1.841 178.139 176.300 -0.002 0.000 0.997 5 D CA 1.322 55.321 54.000 -0.002 0.000 0.833 5 D CB -0.465 40.334 40.800 -0.001 0.000 0.961 5 D HN 0.143 nan 8.370 nan 0.000 0.447 6 K N 0.057 120.455 120.400 -0.002 0.000 2.147 6 K HA -0.135 4.185 4.320 0.000 0.000 0.205 6 K C 2.180 178.778 176.600 -0.004 0.000 1.049 6 K CA 0.757 57.042 56.287 -0.002 0.000 0.936 6 K CB 0.015 32.514 32.500 -0.001 0.000 0.722 6 K HN 0.198 nan 8.250 nan 0.000 0.446 7 Q N 0.729 120.526 119.800 -0.004 0.000 1.993 7 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 7 Q C 2.148 178.144 176.000 -0.006 0.000 0.984 7 Q CA 1.541 57.341 55.803 -0.005 0.000 0.837 7 Q CB -0.268 28.468 28.738 -0.004 0.000 0.902 7 Q HN 0.329 nan 8.270 nan 0.000 0.423 8 R N 0.736 121.232 120.500 -0.006 0.000 2.091 8 R HA -0.135 4.205 4.340 0.000 0.000 0.238 8 R C 2.387 178.682 176.300 -0.008 0.000 1.136 8 R CA 1.325 57.421 56.100 -0.007 0.000 0.959 8 R CB -0.253 30.044 30.300 -0.005 0.000 0.856 8 R HN 0.186 nan 8.270 nan 0.000 0.437 9 K N 1.013 121.409 120.400 -0.007 0.000 1.965 9 K HA -0.198 4.122 4.320 0.000 0.000 0.218 9 K C 2.277 178.871 176.600 -0.009 0.000 1.048 9 K CA 2.280 58.563 56.287 -0.007 0.000 0.960 9 K CB -0.223 32.274 32.500 -0.005 0.000 0.732 9 K HN 0.191 nan 8.250 nan 0.000 0.444 10 S N 0.512 116.207 115.700 -0.009 0.000 2.400 10 S HA -0.312 4.158 4.470 0.000 0.000 0.234 10 S C 1.978 176.566 174.600 -0.019 0.000 1.049 10 S CA 1.811 60.004 58.200 -0.012 0.000 1.039 10 S CB -0.601 62.593 63.200 -0.010 0.000 0.856 10 S HN 0.451 nan 8.310 nan 0.000 0.465 11 Q N 0.707 120.496 119.800 -0.018 0.000 1.990 11 Q HA 0.051 4.391 4.340 0.000 0.000 0.200 11 Q C 2.661 178.646 176.000 -0.026 0.000 0.980 11 Q CA 1.142 56.931 55.803 -0.024 0.000 0.832 11 Q CB -0.230 28.497 28.738 -0.019 0.000 0.897 11 Q HN 0.544 nan 8.270 nan 0.000 0.427 12 R N 0.544 121.033 120.500 -0.019 0.000 2.159 12 R HA -0.100 4.240 4.340 0.000 0.000 0.237 12 R C 1.251 177.539 176.300 -0.020 0.000 1.131 12 R CA 1.155 57.244 56.100 -0.018 0.000 0.982 12 R CB 0.113 30.406 30.300 -0.013 0.000 0.868 12 R HN 0.145 nan 8.270 nan 0.000 0.453 13 R N -0.556 119.932 120.500 -0.019 0.000 2.546 13 R HA 0.272 4.613 4.340 0.000 0.000 0.320 13 R C -0.341 175.946 176.300 -0.022 0.000 1.021 13 R CA -0.223 55.867 56.100 -0.017 0.000 1.088 13 R CB 1.197 31.491 30.300 -0.010 0.000 1.278 13 R HN -0.012 nan 8.270 nan 0.000 0.557 14 A N 2.996 125.794 122.820 -0.036 0.000 2.492 14 A HA 0.253 4.573 4.320 0.000 0.000 0.254 14 A C -2.077 175.469 177.584 -0.063 0.000 1.091 14 A CA -1.096 50.908 52.037 -0.056 0.000 0.768 14 A CB -0.085 18.868 19.000 -0.078 0.000 1.028 14 A HN -0.015 nan 8.150 nan 0.000 0.498 15 P HA -0.020 nan 4.420 nan 0.000 0.267 15 P C 1.209 178.482 177.300 -0.044 0.000 1.201 15 P CA -0.185 62.920 63.100 0.009 0.000 0.775 15 P CB 0.424 32.204 31.700 0.132 0.000 0.854 16 L N 1.874 123.111 121.223 0.023 0.000 1.991 16 L HA -0.295 4.045 4.340 0.000 0.000 0.221 16 L C 2.584 179.396 176.870 -0.096 0.000 1.079 16 L CA 1.963 56.782 54.840 -0.036 0.000 0.778 16 L CB -0.988 41.077 42.059 0.009 0.000 0.893 16 L HN 0.682 nan 8.230 nan 0.000 0.437 17 H N -0.576 118.477 119.070 -0.029 0.000 2.489 17 H HA -0.174 4.382 4.556 0.000 0.000 0.295 17 H C 1.471 176.855 175.328 0.093 0.000 1.082 17 H CA 1.477 57.575 56.048 0.083 0.000 1.295 17 H CB -0.480 29.347 29.762 0.108 0.000 1.380 17 H HN 0.531 nan 8.280 nan 0.000 0.548 18 E N 0.491 120.262 120.200 -0.715 0.000 2.489 18 E HA 0.061 4.411 4.350 0.000 0.000 0.193 18 E C 1.723 178.180 176.600 -0.238 0.000 1.057 18 E CA -0.229 55.874 56.400 -0.494 0.000 0.866 18 E CB 0.285 29.683 29.700 -0.504 0.000 0.916 18 E HN 0.496 nan 8.360 nan 0.000 0.500 19 R N -0.491 119.855 120.500 -0.257 0.000 2.254 19 R HA 0.057 4.397 4.340 0.000 0.000 0.195 19 R C 1.598 177.792 176.300 -0.178 0.000 0.957 19 R CA 0.125 56.100 56.100 -0.208 0.000 1.024 19 R CB 0.137 30.308 30.300 -0.215 0.000 0.952 19 R HN 0.254 nan 8.270 nan 0.000 0.484 20 H N 1.926 120.965 119.070 -0.051 0.000 2.460 20 H HA -0.150 4.406 4.556 0.000 0.000 0.297 20 H C 1.677 176.985 175.328 -0.033 0.000 1.103 20 H CA 1.542 57.571 56.048 -0.032 0.000 1.292 20 H CB 0.144 29.893 29.762 -0.021 0.000 1.376 20 H HN 0.319 nan 8.280 nan 0.000 0.531 21 K N 0.947 121.382 120.400 0.059 0.000 2.366 21 K HA -0.063 4.257 4.320 0.000 0.000 0.198 21 K C 1.372 177.973 176.600 0.003 0.000 1.044 21 K CA 0.807 57.109 56.287 0.025 0.000 0.973 21 K CB 0.047 32.550 32.500 0.006 0.000 0.767 21 K HN 0.265 nan 8.250 nan 0.000 0.475 22 Q N 1.187 120.978 119.800 -0.015 0.000 2.365 22 Q HA 0.040 4.380 4.340 0.000 0.000 0.203 22 Q C 0.607 176.600 176.000 -0.011 0.000 0.929 22 Q CA 0.273 56.064 55.803 -0.020 0.000 0.948 22 Q CB 0.778 29.494 28.738 -0.037 0.000 1.043 22 Q HN 0.319 nan 8.270 nan 0.000 0.505 23 V N -2.835 117.081 119.914 0.003 0.000 3.078 23 V HA 0.332 4.452 4.120 0.000 0.000 0.344 23 V C 0.002 176.106 176.094 0.017 0.000 1.409 23 V CA -0.608 61.698 62.300 0.011 0.000 1.146 23 V CB -0.079 31.755 31.823 0.018 0.000 1.126 23 V HN 0.073 nan 8.190 nan 0.000 0.513 24 R N 1.589 122.097 120.500 0.013 0.000 2.349 24 R HA 0.838 5.178 4.340 0.000 0.000 0.299 24 R C -0.034 176.267 176.300 0.002 0.000 1.027 24 R CA 0.427 56.531 56.100 0.007 0.000 0.958 24 R CB 1.826 32.130 30.300 0.007 0.000 1.047 24 R HN 0.532 nan 8.270 nan 0.000 0.468 25 A N 1.678 124.496 122.820 -0.002 0.000 2.386 25 A HA 0.474 4.794 4.320 0.000 0.000 0.308 25 A C -0.276 177.305 177.584 -0.004 0.000 1.128 25 A CA -0.605 51.430 52.037 -0.002 0.000 0.789 25 A CB 1.832 20.831 19.000 -0.003 0.000 1.325 25 A HN 0.568 nan 8.150 nan 0.000 0.437 26 T N 0.544 115.098 114.554 0.000 0.000 2.860 26 T HA 0.492 4.842 4.350 0.000 0.000 0.299 26 T C -0.034 174.666 174.700 0.001 0.000 1.045 26 T CA 0.022 62.123 62.100 0.002 0.000 1.071 26 T CB -0.285 68.587 68.868 0.007 0.000 0.985 26 T HN 0.387 nan 8.240 nan 0.000 0.537 27 L N 2.978 124.204 121.223 0.004 0.000 2.360 27 L HA 0.429 4.769 4.340 0.000 0.000 0.271 27 L C 1.145 178.025 176.870 0.017 0.000 1.057 27 L CA -0.914 53.930 54.840 0.006 0.000 0.803 27 L CB 1.528 43.594 42.059 0.012 0.000 1.207 27 L HN 0.786 nan 8.230 nan 0.000 0.445 28 S N 1.047 116.759 115.700 0.020 0.000 2.598 28 S HA 0.177 4.647 4.470 0.000 0.000 0.256 28 S C 1.147 175.765 174.600 0.030 0.000 1.350 28 S CA -0.036 58.178 58.200 0.024 0.000 0.984 28 S CB 0.960 64.176 63.200 0.026 0.000 0.930 28 S HN 0.710 nan 8.310 nan 0.000 0.577 29 A N 0.940 123.776 122.820 0.027 0.000 1.865 29 A HA -0.114 4.206 4.320 0.000 0.000 0.217 29 A C 1.921 179.527 177.584 0.035 0.000 1.191 29 A CA 1.776 53.829 52.037 0.027 0.000 0.623 29 A CB -1.344 17.668 19.000 0.021 0.000 0.826 29 A HN 0.914 nan 8.150 nan 0.000 0.444 30 D N 0.104 120.526 120.400 0.037 0.000 2.212 30 D HA -0.190 4.450 4.640 0.000 0.000 0.197 30 D C 2.031 178.375 176.300 0.074 0.000 1.004 30 D CA 1.710 55.736 54.000 0.045 0.000 0.864 30 D CB -0.696 40.130 40.800 0.043 0.000 1.027 30 D HN 0.390 nan 8.370 nan 0.000 0.455 31 L N 0.571 121.854 121.223 0.101 0.000 2.054 31 L HA -0.278 4.062 4.340 0.000 0.000 0.220 31 L C 2.750 179.738 176.870 0.197 0.000 1.081 31 L CA 1.534 56.482 54.840 0.180 0.000 0.780 31 L CB -0.470 41.654 42.059 0.108 0.000 0.893 31 L HN 0.060 nan 8.230 nan 0.000 0.438 32 R N -0.433 120.132 120.500 0.108 0.000 2.091 32 R HA -0.234 4.106 4.340 0.000 0.000 0.238 32 R C 2.272 178.626 176.300 0.090 0.000 1.136 32 R CA 1.768 57.923 56.100 0.091 0.000 0.959 32 R CB -0.299 30.032 30.300 0.053 0.000 0.856 32 R HN 0.306 nan 8.270 nan 0.000 0.437 33 E N 1.116 121.354 120.200 0.064 0.000 2.031 33 E HA -0.231 4.119 4.350 0.000 0.000 0.193 33 E C 1.750 178.355 176.600 0.008 0.000 0.994 33 E CA 1.728 58.147 56.400 0.031 0.000 0.800 33 E CB -0.092 29.619 29.700 0.018 0.000 0.752 33 E HN 0.324 nan 8.360 nan 0.000 0.447 34 E N -1.704 118.502 120.200 0.009 0.000 2.204 34 E HA -0.194 4.156 4.350 0.000 0.000 0.195 34 E C 0.778 177.177 176.600 -0.334 0.000 0.990 34 E CA 1.102 57.410 56.400 -0.152 0.000 0.821 34 E CB -0.040 29.575 29.700 -0.141 0.000 0.750 34 E HN 0.443 nan 8.360 nan 0.000 0.477 35 Y N -1.604 118.696 120.300 0.000 0.000 2.500 35 Y HA 0.329 4.879 4.550 0.000 0.000 0.246 35 Y C 1.151 177.050 175.900 -0.000 0.000 1.146 35 Y CA 0.163 58.263 58.100 -0.000 0.000 1.230 35 Y CB 1.534 39.994 38.460 -0.001 0.000 1.214 35 Y HN 0.129 nan 8.280 nan 0.000 0.526 36 G N 1.025 109.891 108.800 0.111 0.000 2.198 36 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 36 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 36 G C -0.147 174.794 174.900 0.068 0.000 1.025 36 G CA 0.204 45.344 45.100 0.068 0.000 0.769 36 G HN 0.406 nan 8.290 nan 0.000 0.507 37 Q N -2.079 117.770 119.800 0.081 0.000 2.451 37 Q HA 0.637 4.977 4.340 0.000 0.000 0.281 37 Q C 0.890 176.916 176.000 0.042 0.000 1.099 37 Q CA -0.989 54.846 55.803 0.053 0.000 0.806 37 Q CB 1.608 30.374 28.738 0.046 0.000 1.419 37 Q HN 0.154 nan 8.270 nan 0.000 0.427 38 R N 0.362 120.878 120.500 0.026 0.000 2.206 38 R HA 0.085 4.425 4.340 0.000 0.000 0.198 38 R C 0.183 176.490 176.300 0.013 0.000 0.986 38 R CA 0.805 56.918 56.100 0.021 0.000 1.029 38 R CB 0.516 30.826 30.300 0.016 0.000 0.966 38 R HN 0.700 nan 8.270 nan 0.000 0.487 39 N N -0.951 117.753 118.700 0.006 0.000 3.343 39 N HA 0.375 5.115 4.740 0.000 0.000 0.330 39 N C -1.424 174.075 175.510 -0.019 0.000 1.560 39 N CA -0.609 52.439 53.050 -0.004 0.000 0.752 39 N CB 1.868 40.354 38.487 -0.001 0.000 1.863 39 N HN -0.085 nan 8.380 nan 0.000 0.636 40 V N -0.681 119.219 119.914 -0.024 0.000 3.155 40 V HA 0.238 4.358 4.120 0.000 0.000 0.272 40 V C -1.329 174.749 176.094 -0.026 0.000 1.639 40 V CA -0.900 61.376 62.300 -0.039 0.000 1.006 40 V CB 2.145 33.923 31.823 -0.075 0.000 1.244 40 V HN 0.833 nan 8.190 nan 0.000 0.458 41 R N 4.103 124.588 120.500 -0.024 0.000 2.357 41 R HA 0.425 4.765 4.340 0.000 0.000 0.330 41 R C -0.555 175.740 176.300 -0.008 0.000 1.102 41 R CA -0.173 55.927 56.100 -0.000 0.000 0.974 41 R CB 0.344 30.653 30.300 0.015 0.000 1.002 41 R HN 0.716 nan 8.270 nan 0.000 0.463 42 V N 5.113 125.025 119.914 -0.003 0.000 2.625 42 V HA -0.105 4.015 4.120 0.000 0.000 0.305 42 V C 0.678 176.771 176.094 -0.001 0.000 1.055 42 V CA 0.493 62.788 62.300 -0.007 0.000 1.209 42 V CB -0.046 31.776 31.823 -0.001 0.000 0.877 42 V HN 0.779 nan 8.190 nan 0.000 0.489 43 N N 2.767 121.459 118.700 -0.013 0.000 2.370 43 N HA 0.458 5.198 4.740 0.000 0.000 0.303 43 N C 0.639 176.143 175.510 -0.009 0.000 1.103 43 N CA -0.200 52.844 53.050 -0.010 0.000 0.848 43 N CB 2.055 40.528 38.487 -0.023 0.000 1.235 43 N HN 0.770 nan 8.380 nan 0.000 0.496 44 A N 0.911 123.727 122.820 -0.007 0.000 2.142 44 A HA 0.116 4.436 4.320 0.000 0.000 0.208 44 A C 1.288 178.866 177.584 -0.009 0.000 1.344 44 A CA 1.071 53.103 52.037 -0.009 0.000 1.045 44 A CB -0.900 18.090 19.000 -0.016 0.000 0.784 44 A HN 0.766 nan 8.150 nan 0.000 0.509 45 G N -1.485 107.309 108.800 -0.011 0.000 2.599 45 G HA2 0.148 4.108 3.960 0.000 0.000 0.196 45 G HA3 0.148 4.108 3.960 0.000 0.000 0.196 45 G C -0.051 174.842 174.900 -0.011 0.000 1.148 45 G CA -0.059 45.034 45.100 -0.011 0.000 0.809 45 G HN 0.416 nan 8.290 nan 0.000 0.764 46 D N 1.380 121.771 120.400 -0.016 0.000 2.362 46 D HA 0.335 4.975 4.640 0.000 0.000 0.238 46 D C -0.067 176.227 176.300 -0.009 0.000 1.212 46 D CA 0.777 54.767 54.000 -0.018 0.000 0.902 46 D CB 0.888 41.673 40.800 -0.025 0.000 1.180 46 D HN -0.071 nan 8.370 nan 0.000 0.445 47 T N 0.314 114.864 114.554 -0.007 0.000 2.855 47 T HA 0.531 4.881 4.350 0.000 0.000 0.281 47 T C -0.321 174.378 174.700 -0.001 0.000 1.007 47 T CA -0.567 61.532 62.100 -0.001 0.000 1.009 47 T CB 1.780 70.649 68.868 0.003 0.000 0.983 47 T HN 0.075 nan 8.240 nan 0.000 0.455 48 V N 2.305 122.219 119.914 0.001 0.000 3.159 48 V HA 0.620 4.740 4.120 0.000 0.000 0.308 48 V C -1.476 174.623 176.094 0.008 0.000 1.190 48 V CA -1.032 61.270 62.300 0.002 0.000 1.037 48 V CB 2.504 34.326 31.823 -0.001 0.000 1.060 48 V HN 1.027 nan 8.190 nan 0.000 0.437 49 E N 2.160 122.367 120.200 0.012 0.000 2.222 49 E HA 0.683 5.033 4.350 0.000 0.000 0.267 49 E C -1.492 175.122 176.600 0.024 0.000 0.884 49 E CA -0.782 55.629 56.400 0.020 0.000 0.764 49 E CB 2.117 31.830 29.700 0.021 0.000 1.169 49 E HN 0.302 nan 8.360 nan 0.000 0.413 50 V N 4.581 124.518 119.914 0.038 0.000 2.470 50 V HA 0.037 4.157 4.120 0.000 0.000 0.276 50 V C 0.698 176.821 176.094 0.049 0.000 1.040 50 V CA -0.053 62.278 62.300 0.051 0.000 1.008 50 V CB 0.423 32.303 31.823 0.096 0.000 0.990 50 V HN 0.765 nan 8.190 nan 0.000 0.477 51 L N 4.692 125.938 121.223 0.039 0.000 2.766 51 L HA 0.356 4.696 4.340 0.000 0.000 0.242 51 L C 1.677 178.566 176.870 0.031 0.000 1.136 51 L CA 0.093 54.952 54.840 0.031 0.000 0.933 51 L CB 0.037 42.109 42.059 0.022 0.000 1.241 51 L HN 0.587 nan 8.230 nan 0.000 0.522 52 R N -0.822 119.703 120.500 0.042 0.000 2.773 52 R HA 0.223 4.563 4.340 0.000 0.000 0.196 52 R C 1.078 177.408 176.300 0.050 0.000 0.938 52 R CA 0.661 56.783 56.100 0.037 0.000 1.265 52 R CB 0.021 30.338 30.300 0.029 0.000 1.668 52 R HN 0.210 nan 8.270 nan 0.000 0.583 53 G N 1.188 110.040 108.800 0.086 0.000 2.335 53 G HA2 -0.124 3.836 3.960 0.000 0.000 0.285 53 G HA3 -0.124 3.836 3.960 0.000 0.000 0.285 53 G C 0.328 175.270 174.900 0.070 0.000 1.448 53 G CA 0.238 45.412 45.100 0.123 0.000 1.070 53 G HN 0.024 nan 8.290 nan 0.000 0.564 54 D N -0.994 119.435 120.400 0.049 0.000 2.339 54 D HA 0.120 4.760 4.640 0.000 0.000 0.217 54 D C 1.273 177.347 176.300 -0.376 0.000 1.050 54 D CA 0.257 54.148 54.000 -0.182 0.000 0.856 54 D CB 0.235 40.866 40.800 -0.281 0.000 0.922 54 D HN 0.220 nan 8.370 nan 0.000 0.518 55 F N 0.682 120.625 119.950 -0.011 0.000 2.678 55 F HA 0.340 4.867 4.527 0.000 0.000 0.305 55 F C 1.152 176.948 175.800 -0.008 0.000 1.090 55 F CA -0.587 57.407 58.000 -0.011 0.000 1.272 55 F CB 0.039 39.030 39.000 -0.014 0.000 1.060 55 F HN -0.234 nan 8.300 nan 0.000 0.576 56 A N 0.596 123.485 122.820 0.117 0.000 2.567 56 A HA 0.366 4.686 4.320 0.000 0.000 0.240 56 A C 1.468 179.083 177.584 0.052 0.000 1.053 56 A CA 1.079 53.160 52.037 0.074 0.000 0.755 56 A CB -0.793 18.231 19.000 0.040 0.000 0.978 56 A HN 1.039 nan 8.150 nan 0.000 0.507 57 G N 1.708 110.540 108.800 0.052 0.000 2.148 57 G HA2 -0.120 3.840 3.960 0.000 0.000 0.203 57 G HA3 -0.120 3.840 3.960 0.000 0.000 0.203 57 G C -0.276 174.652 174.900 0.047 0.000 0.993 57 G CA 0.225 45.347 45.100 0.038 0.000 0.661 57 G HN 0.875 nan 8.290 nan 0.000 0.518 58 E N 0.159 120.399 120.200 0.068 0.000 2.272 58 E HA 0.481 4.831 4.350 0.000 0.000 0.269 58 E C -0.588 176.042 176.600 0.051 0.000 0.877 58 E CA -0.684 55.757 56.400 0.068 0.000 0.755 58 E CB 1.803 31.570 29.700 0.112 0.000 1.192 58 E HN 0.422 nan 8.360 nan 0.000 0.422 59 E N 0.840 121.062 120.200 0.036 0.000 2.202 59 E HA 0.698 5.048 4.350 0.000 0.000 0.272 59 E C -0.296 176.315 176.600 0.018 0.000 0.951 59 E CA -0.844 55.571 56.400 0.024 0.000 0.813 59 E CB 2.037 31.749 29.700 0.020 0.000 1.151 59 E HN 0.575 nan 8.360 nan 0.000 0.398 60 G N 0.955 109.761 108.800 0.009 0.000 2.559 60 G HA2 0.202 4.162 3.960 0.000 0.000 0.291 60 G HA3 0.202 4.162 3.960 0.000 0.000 0.291 60 G C -1.581 173.320 174.900 0.001 0.000 1.424 60 G CA -0.725 44.378 45.100 0.004 0.000 0.786 60 G HN 0.469 nan 8.290 nan 0.000 0.485 61 E N 0.056 120.257 120.200 0.001 0.000 2.227 61 E HA 0.432 4.782 4.350 0.000 0.000 0.282 61 E C -0.175 176.427 176.600 0.003 0.000 1.015 61 E CA -0.565 55.836 56.400 0.002 0.000 0.823 61 E CB 1.443 31.145 29.700 0.003 0.000 1.081 61 E HN 0.190 nan 8.360 nan 0.000 0.396 62 V N 7.184 127.099 119.914 0.002 0.000 2.434 62 V HA -0.070 4.050 4.120 0.000 0.000 0.281 62 V C 1.096 177.197 176.094 0.011 0.000 1.005 62 V CA 0.191 62.496 62.300 0.009 0.000 1.089 62 V CB 0.181 32.007 31.823 0.004 0.000 0.978 62 V HN 0.734 nan 8.190 nan 0.000 0.474 63 I N 3.376 123.962 120.570 0.027 0.000 3.728 63 I HA 0.208 4.378 4.170 0.000 0.000 0.307 63 I C 0.769 176.881 176.117 -0.009 0.000 1.276 63 I CA 0.616 61.927 61.300 0.019 0.000 1.285 63 I CB -1.047 36.975 38.000 0.036 0.000 1.038 63 I HN 0.742 nan 8.210 nan 0.000 0.445 64 N N -0.397 118.296 118.700 -0.012 0.000 2.935 64 N HA 0.372 5.112 4.740 0.000 0.000 0.248 64 N C -1.744 173.725 175.510 -0.069 0.000 1.276 64 N CA -0.283 52.702 53.050 -0.109 0.000 0.906 64 N CB 2.029 40.303 38.487 -0.355 0.000 1.564 64 N HN -0.265 nan 8.380 nan 0.000 0.500 65 V N 2.007 121.875 119.914 -0.077 0.000 2.498 65 V HA 0.308 4.428 4.120 0.000 0.000 0.283 65 V C -1.120 174.946 176.094 -0.047 0.000 1.015 65 V CA -0.812 61.469 62.300 -0.032 0.000 0.867 65 V CB 1.278 33.098 31.823 -0.004 0.000 1.025 65 V HN 0.720 nan 8.190 nan 0.000 0.441 66 D N 4.395 124.769 120.400 -0.044 0.000 2.339 66 D HA 0.254 4.894 4.640 0.000 0.000 0.241 66 D C 0.891 177.167 176.300 -0.040 0.000 1.183 66 D CA -0.135 53.837 54.000 -0.046 0.000 0.859 66 D CB 1.690 42.471 40.800 -0.030 0.000 1.067 66 D HN 0.443 nan 8.370 nan 0.000 0.484 67 L N 2.985 124.172 121.223 -0.059 0.000 2.313 67 L HA -0.061 4.279 4.340 0.000 0.000 0.214 67 L C 1.924 178.748 176.870 -0.076 0.000 1.119 67 L CA 0.332 55.117 54.840 -0.091 0.000 0.809 67 L CB -0.050 41.918 42.059 -0.152 0.000 0.933 67 L HN 0.430 nan 8.230 nan 0.000 0.449 68 D N 0.969 121.336 120.400 -0.054 0.000 2.103 68 D HA -0.153 4.487 4.640 0.000 0.000 0.199 68 D C 1.760 178.042 176.300 -0.030 0.000 0.978 68 D CA 1.345 55.320 54.000 -0.041 0.000 0.829 68 D CB 0.305 41.087 40.800 -0.030 0.000 0.981 68 D HN 0.204 nan 8.370 nan 0.000 0.464 69 K N -0.215 120.173 120.400 -0.020 0.000 2.374 69 K HA 0.383 4.703 4.320 0.000 0.000 0.196 69 K C 0.385 176.979 176.600 -0.010 0.000 1.023 69 K CA 0.458 56.739 56.287 -0.010 0.000 1.103 69 K CB 0.780 33.284 32.500 0.005 0.000 0.848 69 K HN 0.099 nan 8.250 nan 0.000 0.528 70 A N 1.155 123.963 122.820 -0.020 0.000 2.362 70 A HA -0.135 4.185 4.320 0.000 0.000 0.290 70 A C -0.172 177.411 177.584 -0.002 0.000 1.441 70 A CA 0.503 52.528 52.037 -0.020 0.000 0.743 70 A CB -1.966 17.018 19.000 -0.026 0.000 1.125 70 A HN 0.076 nan 8.150 nan 0.000 0.378 71 V N 1.168 121.090 119.914 0.013 0.000 3.188 71 V HA 0.845 4.965 4.120 0.000 0.000 0.305 71 V C 0.194 176.330 176.094 0.069 0.000 1.232 71 V CA -0.252 62.069 62.300 0.035 0.000 1.043 71 V CB 2.274 34.125 31.823 0.047 0.000 1.068 71 V HN 1.273 nan 8.190 nan 0.000 0.439 72 I N -0.847 119.772 120.570 0.082 0.000 2.785 72 I HA 0.790 4.960 4.170 0.000 0.000 0.302 72 I C -1.287 174.948 176.117 0.197 0.000 1.069 72 I CA -0.654 60.719 61.300 0.123 0.000 1.045 72 I CB 2.550 40.578 38.000 0.047 0.000 1.236 72 I HN 0.618 nan 8.210 nan 0.000 0.429 73 H N 3.570 122.609 119.070 -0.051 0.000 2.481 73 H HA 0.706 5.262 4.556 0.000 0.000 0.333 73 H C -0.841 174.449 175.328 -0.064 0.000 1.066 73 H CA -0.647 55.362 56.048 -0.065 0.000 1.209 73 H CB 2.040 31.771 29.762 -0.051 0.000 1.445 73 H HN 0.436 nan 8.280 nan 0.000 0.488 74 V N 2.753 122.659 119.914 -0.015 0.000 2.604 74 V HA 0.123 4.244 4.120 0.000 0.000 0.305 74 V C 0.270 176.337 176.094 -0.045 0.000 1.043 74 V CA -1.133 61.150 62.300 -0.029 0.000 0.888 74 V CB 1.919 33.709 31.823 -0.056 0.000 0.995 74 V HN 0.784 nan 8.190 nan 0.000 0.429 75 E N 3.730 123.920 120.200 -0.017 0.000 2.708 75 E HA -0.101 4.249 4.350 0.000 0.000 0.260 75 E C 0.458 177.042 176.600 -0.027 0.000 0.937 75 E CA 1.104 57.496 56.400 -0.014 0.000 0.953 75 E CB 0.095 29.795 29.700 -0.001 0.000 0.915 75 E HN 0.741 nan 8.360 nan 0.000 0.487 76 D N 0.820 121.204 120.400 -0.026 0.000 2.880 76 D HA -0.209 4.431 4.640 0.000 0.000 0.198 76 D C 0.102 176.372 176.300 -0.050 0.000 1.059 76 D CA 1.049 55.040 54.000 -0.015 0.000 1.019 76 D CB -1.267 39.543 40.800 0.018 0.000 1.112 76 D HN 0.207 nan 8.370 nan 0.000 0.424 77 V N 0.280 120.096 119.914 -0.164 0.000 0.000 77 V HA 0.794 4.914 4.120 0.000 0.000 0.000 77 V C 1.196 176.930 176.094 -0.600 0.000 0.000 77 V CA 1.040 63.067 62.300 -0.456 0.000 0.000 77 V CB 1.435 32.965 31.823 -0.489 0.000 0.000 77 V HN 0.665 nan 8.190 nan 0.000 0.000 78 T N -0.233 nan 114.554 nan 0.000 0.000 78 T HA 0.604 4.954 4.350 0.000 0.000 0.000 78 T C -1.240 173.485 174.700 0.041 0.000 0.000 78 T CA -0.622 61.408 62.100 -0.116 0.000 0.000 78 T CB 0.230 69.071 68.868 -0.045 0.000 0.000 78 T HN 0.391 nan 8.240 nan 0.000 0.000 79 L N 0.491 121.727 121.223 0.022 0.000 2.304 79 L HA 0.772 5.112 4.340 0.000 0.000 0.268 79 L C 0.139 177.031 176.870 0.037 0.000 1.010 79 L CA -0.963 53.915 54.840 0.063 0.000 0.813 79 L CB 1.988 44.073 42.059 0.044 0.000 1.315 79 L HN 0.881 nan 8.230 nan 0.000 0.445 80 E N 1.773 121.996 120.200 0.038 0.000 2.114 80 E HA 0.231 4.581 4.350 0.000 0.000 0.266 80 E C -0.949 175.662 176.600 0.018 0.000 0.896 80 E CA -0.673 55.742 56.400 0.025 0.000 0.750 80 E CB 0.936 30.651 29.700 0.025 0.000 1.121 80 E HN 0.328 nan 8.360 nan 0.000 0.413 81 K N 2.262 122.670 120.400 0.013 0.000 2.397 81 K HA 0.013 4.333 4.320 0.000 0.000 0.265 81 K C 1.110 177.716 176.600 0.010 0.000 0.982 81 K CA 0.225 56.518 56.287 0.011 0.000 0.931 81 K CB 0.540 33.046 32.500 0.009 0.000 0.943 81 K HN 0.567 nan 8.250 nan 0.000 0.501 82 T N 1.718 116.277 114.554 0.008 0.000 2.597 82 T HA -0.212 4.138 4.350 0.000 0.000 0.267 82 T C 1.262 175.966 174.700 0.007 0.000 1.053 82 T CA 2.176 64.281 62.100 0.007 0.000 1.165 82 T CB -0.502 68.370 68.868 0.006 0.000 0.863 82 T HN 0.770 nan 8.240 nan 0.000 0.427 83 D N 1.101 121.505 120.400 0.006 0.000 2.393 83 D HA 0.071 4.711 4.640 0.000 0.000 0.220 83 D C 1.505 177.809 176.300 0.007 0.000 0.974 83 D CA 1.092 55.095 54.000 0.006 0.000 0.931 83 D CB -0.920 39.884 40.800 0.006 0.000 0.889 83 D HN 0.649 nan 8.370 nan 0.000 0.512 84 G N -0.014 108.791 108.800 0.008 0.000 2.213 84 G HA2 -0.325 3.635 3.960 0.000 0.000 0.226 84 G HA3 -0.325 3.635 3.960 0.000 0.000 0.226 84 G C 0.102 175.008 174.900 0.010 0.000 0.992 84 G CA 0.157 45.262 45.100 0.009 0.000 0.632 84 G HN 0.720 nan 8.290 nan 0.000 0.511 85 E N 0.962 121.167 120.200 0.009 0.000 2.422 85 E HA 0.368 4.718 4.350 0.000 0.000 0.260 85 E C -0.114 176.492 176.600 0.011 0.000 1.108 85 E CA 0.155 56.561 56.400 0.010 0.000 0.943 85 E CB 0.331 30.036 29.700 0.009 0.000 0.961 85 E HN 0.368 nan 8.360 nan 0.000 0.443 86 E N 3.279 123.485 120.200 0.011 0.000 2.101 86 E HA 0.263 4.613 4.350 0.000 0.000 0.260 86 E C -0.850 175.753 176.600 0.005 0.000 0.897 86 E CA -0.805 55.601 56.400 0.010 0.000 0.744 86 E CB 1.207 30.915 29.700 0.013 0.000 1.140 86 E HN 0.439 nan 8.360 nan 0.000 0.419 87 V N 2.033 121.946 119.914 -0.001 0.000 2.966 87 V HA 0.746 4.866 4.120 0.000 0.000 0.317 87 V C -2.497 173.569 176.094 -0.046 0.000 1.070 87 V CA -2.319 59.975 62.300 -0.010 0.000 1.008 87 V CB 1.436 33.257 31.823 -0.004 0.000 1.070 87 V HN 0.522 nan 8.190 nan 0.000 0.457 88 P HA 0.388 nan 4.420 nan 0.000 0.282 88 P C -1.316 175.814 177.300 -0.284 0.000 1.249 88 P CA -0.494 62.478 63.100 -0.213 0.000 0.806 88 P CB 1.442 32.975 31.700 -0.279 0.000 0.984 89 R N 3.832 124.136 120.500 -0.326 0.000 2.229 89 R HA 0.504 4.844 4.340 0.000 0.000 0.332 89 R C -2.584 173.501 176.300 -0.358 0.000 0.989 89 R CA -2.276 53.654 56.100 -0.283 0.000 0.842 89 R CB -0.266 29.888 30.300 -0.244 0.000 1.119 89 R HN 0.268 nan 8.270 nan 0.000 0.456 90 P HA 0.109 nan 4.420 nan 0.000 0.268 90 P C -0.940 176.282 177.300 -0.131 0.000 1.205 90 P CA 0.005 62.974 63.100 -0.218 0.000 0.771 90 P CB 0.657 32.297 31.700 -0.099 0.000 0.858 91 L N 1.583 122.751 121.223 -0.091 0.000 2.323 91 L HA 0.517 4.857 4.340 0.000 0.000 0.265 91 L C 0.178 177.036 176.870 -0.019 0.000 1.012 91 L CA -0.926 53.880 54.840 -0.057 0.000 0.820 91 L CB 1.682 43.699 42.059 -0.070 0.000 1.334 91 L HN 0.253 nan 8.230 nan 0.000 0.427 92 D N 0.325 120.719 120.400 -0.009 0.000 2.274 92 D HA 0.088 4.728 4.640 0.000 0.000 0.239 92 D C 1.143 177.443 176.300 0.001 0.000 1.104 92 D CA -0.201 53.799 54.000 -0.001 0.000 0.840 92 D CB 1.968 42.769 40.800 0.002 0.000 1.100 92 D HN 0.718 nan 8.370 nan 0.000 0.477 93 T N 0.477 115.032 114.554 0.002 0.000 2.848 93 T HA -0.211 4.139 4.350 0.000 0.000 0.269 93 T C 1.743 176.445 174.700 0.003 0.000 1.081 93 T CA 1.415 63.516 62.100 0.002 0.000 1.125 93 T CB -0.075 68.795 68.868 0.003 0.000 0.848 93 T HN 0.230 nan 8.240 nan 0.000 0.503 94 S N 1.493 117.196 115.700 0.004 0.000 2.474 94 S HA -0.018 4.452 4.470 0.000 0.000 0.235 94 S C 1.440 176.045 174.600 0.008 0.000 0.997 94 S CA 0.584 58.787 58.200 0.005 0.000 0.949 94 S CB -0.483 62.720 63.200 0.004 0.000 0.766 94 S HN 0.616 nan 8.310 nan 0.000 0.517 95 N N 0.423 119.129 118.700 0.010 0.000 2.204 95 N HA 0.241 4.981 4.740 0.000 0.000 0.219 95 N C -0.712 174.808 175.510 0.017 0.000 1.151 95 N CA 0.083 53.142 53.050 0.016 0.000 0.867 95 N CB 1.336 39.836 38.487 0.022 0.000 1.043 95 N HN 0.163 nan 8.380 nan 0.000 0.516 96 V N 0.620 120.540 119.914 0.011 0.000 2.914 96 V HA 0.451 4.571 4.120 0.000 0.000 0.314 96 V C -0.619 175.479 176.094 0.008 0.000 1.084 96 V CA -0.888 61.418 62.300 0.010 0.000 0.963 96 V CB 3.401 35.226 31.823 0.004 0.000 1.025 96 V HN 0.007 nan 8.190 nan 0.000 0.432 97 R N 3.044 123.549 120.500 0.008 0.000 2.513 97 R HA 0.614 4.954 4.340 0.000 0.000 0.301 97 R C -1.545 174.757 176.300 0.004 0.000 0.968 97 R CA -0.463 55.641 56.100 0.006 0.000 0.872 97 R CB 1.981 32.287 30.300 0.010 0.000 1.177 97 R HN 0.531 nan 8.270 nan 0.000 0.444 98 V N 3.992 123.904 119.914 -0.002 0.000 2.585 98 V HA 0.019 4.139 4.120 0.000 0.000 0.296 98 V C 1.489 177.582 176.094 -0.001 0.000 1.035 98 V CA 0.673 62.969 62.300 -0.008 0.000 1.084 98 V CB 1.107 32.916 31.823 -0.024 0.000 0.953 98 V HN 1.030 nan 8.190 nan 0.000 0.483 99 T N -1.173 113.382 114.554 0.002 0.000 2.959 99 T HA 0.190 4.540 4.350 0.000 0.000 0.254 99 T C 0.213 174.921 174.700 0.012 0.000 1.003 99 T CA 0.108 62.214 62.100 0.010 0.000 0.950 99 T CB 0.480 69.355 68.868 0.012 0.000 1.090 99 T HN 0.640 nan 8.240 nan 0.000 0.503 100 D N 0.395 120.796 120.400 0.003 0.000 2.966 100 D HA 0.373 5.013 4.640 0.000 0.000 0.222 100 D C -1.283 175.009 176.300 -0.014 0.000 1.292 100 D CA -0.433 53.570 54.000 0.005 0.000 0.907 100 D CB 2.165 42.971 40.800 0.009 0.000 1.621 100 D HN 0.217 nan 8.370 nan 0.000 0.557 101 L N 2.259 123.467 121.223 -0.026 0.000 2.322 101 L HA 0.348 4.688 4.340 0.000 0.000 0.279 101 L C 0.399 177.249 176.870 -0.034 0.000 1.036 101 L CA -0.791 54.016 54.840 -0.056 0.000 0.807 101 L CB 1.581 43.561 42.059 -0.131 0.000 1.226 101 L HN 0.332 nan 8.230 nan 0.000 0.433 102 D N 3.884 124.263 120.400 -0.035 0.000 2.396 102 D HA 0.198 4.838 4.640 0.000 0.000 0.225 102 D C 0.037 176.320 176.300 -0.027 0.000 1.121 102 D CA -0.224 53.763 54.000 -0.021 0.000 0.853 102 D CB 1.107 41.897 40.800 -0.017 0.000 1.043 102 D HN 0.423 nan 8.370 nan 0.000 0.500 103 L N 3.326 124.540 121.223 -0.014 0.000 2.848 103 L HA 0.207 4.547 4.340 0.000 0.000 0.240 103 L C 1.632 178.501 176.870 -0.001 0.000 1.232 103 L CA -0.242 54.591 54.840 -0.011 0.000 1.031 103 L CB 0.040 42.106 42.059 0.011 0.000 1.338 103 L HN 0.312 nan 8.230 nan 0.000 0.509 104 E N 0.643 120.841 120.200 -0.004 0.000 2.393 104 E HA -0.200 4.150 4.350 0.000 0.000 0.201 104 E C 0.208 176.806 176.600 -0.003 0.000 1.025 104 E CA 0.812 57.212 56.400 -0.001 0.000 0.856 104 E CB 0.026 29.724 29.700 -0.003 0.000 0.771 104 E HN 0.400 nan 8.360 nan 0.000 0.526 105 D N -0.144 120.251 120.400 -0.007 0.000 2.303 105 D HA 0.046 4.686 4.640 0.000 0.000 0.236 105 D C 0.486 176.783 176.300 -0.004 0.000 1.068 105 D CA -0.251 53.744 54.000 -0.008 0.000 0.830 105 D CB 1.063 41.853 40.800 -0.016 0.000 1.109 105 D HN -0.108 nan 8.370 nan 0.000 0.496 106 E N 2.684 122.883 120.200 -0.000 0.000 2.070 106 E HA -0.246 4.104 4.350 0.000 0.000 0.197 106 E C 1.369 177.971 176.600 0.002 0.000 1.004 106 E CA 1.110 57.513 56.400 0.005 0.000 0.805 106 E CB 0.074 29.776 29.700 0.004 0.000 0.744 106 E HN 0.517 nan 8.360 nan 0.000 0.451 107 K N 0.711 121.107 120.400 -0.006 0.000 2.044 107 K HA -0.198 4.122 4.320 0.000 0.000 0.210 107 K C 2.351 178.942 176.600 -0.016 0.000 1.049 107 K CA 1.278 57.559 56.287 -0.011 0.000 0.927 107 K CB -0.247 32.242 32.500 -0.019 0.000 0.713 107 K HN 0.050 nan 8.250 nan 0.000 0.443 108 R N 1.487 121.973 120.500 -0.024 0.000 2.066 108 R HA -0.168 4.172 4.340 0.000 0.000 0.232 108 R C 2.258 178.545 176.300 -0.022 0.000 1.131 108 R CA 1.690 57.768 56.100 -0.036 0.000 0.955 108 R CB -0.053 30.218 30.300 -0.049 0.000 0.851 108 R HN 0.252 nan 8.270 nan 0.000 0.432 109 E N -0.081 120.119 120.200 -0.000 0.000 2.058 109 E HA -0.205 4.146 4.350 0.000 0.000 0.194 109 E C 1.799 178.438 176.600 0.066 0.000 0.997 109 E CA 1.453 57.878 56.400 0.042 0.000 0.801 109 E CB -0.152 29.580 29.700 0.053 0.000 0.746 109 E HN 0.447 nan 8.360 nan 0.000 0.450 110 A N 1.262 124.105 122.820 0.039 0.000 1.883 110 A HA -0.234 4.086 4.320 0.000 0.000 0.217 110 A C 2.239 179.846 177.584 0.038 0.000 1.186 110 A CA 1.735 53.794 52.037 0.037 0.000 0.624 110 A CB -0.649 18.362 19.000 0.019 0.000 0.822 110 A HN 0.232 nan 8.150 nan 0.000 0.444 111 R N -0.659 119.853 120.500 0.020 0.000 2.080 111 R HA -0.106 4.234 4.340 0.000 0.000 0.236 111 R C 2.168 178.487 176.300 0.030 0.000 1.137 111 R CA 1.675 57.782 56.100 0.011 0.000 0.943 111 R CB -0.453 29.838 30.300 -0.015 0.000 0.846 111 R HN 0.561 nan 8.270 nan 0.000 0.431 112 L N 0.484 121.725 121.223 0.031 0.000 1.970 112 L HA -0.210 4.130 4.340 0.000 0.000 0.212 112 L C 2.121 179.133 176.870 0.236 0.000 1.071 112 L CA 1.675 56.551 54.840 0.059 0.000 0.751 112 L CB -0.376 41.629 42.059 -0.091 0.000 0.889 112 L HN 0.315 nan 8.230 nan 0.000 0.432 113 E N -0.332 120.025 120.200 0.261 0.000 2.478 113 E HA -0.072 4.278 4.350 0.000 0.000 0.198 113 E C 1.118 177.770 176.600 0.086 0.000 1.046 113 E CA 0.343 56.857 56.400 0.190 0.000 0.870 113 E CB 0.079 29.853 29.700 0.123 0.000 0.818 113 E HN 0.517 nan 8.360 nan 0.000 0.527 114 S N 0.744 116.488 115.700 0.073 0.000 2.633 114 S HA 0.036 4.506 4.470 0.000 0.000 0.257 114 S C 0.967 175.591 174.600 0.040 0.000 1.265 114 S CA 0.003 58.228 58.200 0.042 0.000 0.980 114 S CB 0.899 64.118 63.200 0.031 0.000 1.017 114 S HN 0.236 nan 8.310 nan 0.000 0.577 115 E N -1.629 118.587 120.200 0.027 0.000 2.505 115 E HA 0.211 4.561 4.350 0.000 0.000 0.212 115 E C 0.621 177.232 176.600 0.019 0.000 0.825 115 E CA -0.143 56.271 56.400 0.023 0.000 1.333 115 E CB -0.377 29.332 29.700 0.015 0.000 1.319 115 E HN 0.482 nan 8.360 nan 0.000 0.658 116 D N 0.525 120.934 120.400 0.016 0.000 2.349 116 D HA 0.048 4.688 4.640 0.000 0.000 0.224 116 D C -0.369 175.940 176.300 0.014 0.000 1.029 116 D CA 0.531 54.538 54.000 0.013 0.000 0.879 116 D CB 0.379 41.185 40.800 0.010 0.000 0.906 116 D HN 0.164 nan 8.370 nan 0.000 0.528 117 D N -0.532 119.878 120.400 0.017 0.000 2.493 117 D HA 0.269 4.909 4.640 0.000 0.000 0.239 117 D C -0.736 175.575 176.300 0.018 0.000 1.049 117 D CA -0.407 53.602 54.000 0.015 0.000 1.008 117 D CB 2.302 43.109 40.800 0.012 0.000 1.398 117 D HN -0.093 nan 8.370 nan 0.000 0.513 118 S N -0.314 115.393 115.700 0.011 0.000 2.568 118 S HA 0.927 5.397 4.470 0.000 0.000 0.293 118 S C -0.689 173.908 174.600 -0.006 0.000 1.089 118 S CA -0.703 57.502 58.200 0.009 0.000 0.945 118 S CB 1.999 65.204 63.200 0.009 0.000 1.077 118 S HN 0.594 nan 8.310 nan 0.000 0.485 119 A N 0.000 122.810 122.820 -0.017 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 119 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486