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 3ccq_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 -0.002 0.000 0.593 2 K N 1.900 122.300 120.400 -0.001 0.000 2.356 2 K HA 0.253 4.573 4.320 0.000 0.000 0.195 2 K C 0.165 176.764 176.600 -0.001 0.000 1.037 2 K CA -0.114 56.172 56.287 -0.001 0.000 1.014 2 K CB -0.075 32.424 32.500 -0.000 0.000 0.815 2 K HN 0.582 nan 8.250 nan 0.000 0.507 3 Q N 1.980 121.779 119.800 -0.001 0.000 2.271 3 Q HA 0.061 4.401 4.340 0.000 0.000 0.273 3 Q C -2.000 173.999 176.000 -0.002 0.000 1.051 3 Q CA -1.635 54.168 55.803 -0.001 0.000 0.901 3 Q CB 0.914 29.652 28.738 -0.001 0.000 1.174 3 Q HN 0.021 nan 8.270 nan 0.000 0.385 4 P HA -0.220 nan 4.420 nan 0.000 0.215 4 P C 0.425 177.723 177.300 -0.003 0.000 1.157 4 P CA 1.249 64.348 63.100 -0.002 0.000 0.874 4 P CB 0.319 32.018 31.700 -0.001 0.000 0.790 5 D N -0.730 119.669 120.400 -0.002 0.000 2.116 5 D HA -0.165 4.475 4.640 0.000 0.000 0.193 5 D C 1.863 178.161 176.300 -0.003 0.000 0.998 5 D CA 1.236 55.234 54.000 -0.003 0.000 0.836 5 D CB -0.397 40.402 40.800 -0.002 0.000 0.951 5 D HN 0.155 nan 8.370 nan 0.000 0.449 6 K N 0.035 120.433 120.400 -0.003 0.000 2.097 6 K HA -0.114 4.206 4.320 0.000 0.000 0.206 6 K C 2.161 178.758 176.600 -0.005 0.000 1.049 6 K CA 0.707 56.992 56.287 -0.004 0.000 0.933 6 K CB 0.009 32.507 32.500 -0.003 0.000 0.717 6 K HN 0.184 nan 8.250 nan 0.000 0.442 7 Q N 0.788 120.585 119.800 -0.005 0.000 1.993 7 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 7 Q C 2.148 178.143 176.000 -0.008 0.000 0.984 7 Q CA 1.548 57.348 55.803 -0.006 0.000 0.837 7 Q CB -0.265 28.470 28.738 -0.005 0.000 0.902 7 Q HN 0.308 nan 8.270 nan 0.000 0.423 8 R N 0.650 121.146 120.500 -0.007 0.000 2.091 8 R HA -0.136 4.204 4.340 0.000 0.000 0.238 8 R C 2.381 178.675 176.300 -0.009 0.000 1.136 8 R CA 1.398 57.493 56.100 -0.008 0.000 0.959 8 R CB -0.252 30.044 30.300 -0.006 0.000 0.856 8 R HN 0.181 nan 8.270 nan 0.000 0.437 9 K N 0.908 121.304 120.400 -0.008 0.000 2.032 9 K HA -0.169 4.151 4.320 0.000 0.000 0.209 9 K C 2.174 178.767 176.600 -0.011 0.000 1.048 9 K CA 2.058 58.340 56.287 -0.008 0.000 0.927 9 K CB -0.065 32.431 32.500 -0.006 0.000 0.712 9 K HN 0.213 nan 8.250 nan 0.000 0.441 10 S N 0.074 115.767 115.700 -0.012 0.000 2.423 10 S HA -0.146 4.324 4.470 0.000 0.000 0.231 10 S C 1.846 176.433 174.600 -0.022 0.000 1.014 10 S CA 0.840 59.031 58.200 -0.015 0.000 0.965 10 S CB -0.174 63.017 63.200 -0.014 0.000 0.785 10 S HN 0.416 nan 8.310 nan 0.000 0.495 11 Q N 0.793 120.580 119.800 -0.021 0.000 2.062 11 Q HA 0.147 4.487 4.340 0.000 0.000 0.196 11 Q C 2.484 178.468 176.000 -0.027 0.000 0.967 11 Q CA 0.738 56.526 55.803 -0.025 0.000 0.832 11 Q CB -0.167 28.559 28.738 -0.020 0.000 0.899 11 Q HN 0.513 nan 8.270 nan 0.000 0.442 12 R N 0.616 121.104 120.500 -0.020 0.000 2.148 12 R HA -0.015 4.325 4.340 0.000 0.000 0.227 12 R C 1.086 177.373 176.300 -0.021 0.000 1.103 12 R CA 0.830 56.918 56.100 -0.020 0.000 0.983 12 R CB 0.157 30.449 30.300 -0.014 0.000 0.874 12 R HN 0.099 nan 8.270 nan 0.000 0.451 13 R N -0.066 120.422 120.500 -0.020 0.000 2.633 13 R HA 0.280 4.620 4.340 0.000 0.000 0.348 13 R C -0.536 175.750 176.300 -0.023 0.000 1.100 13 R CA -0.299 55.791 56.100 -0.018 0.000 1.068 13 R CB 1.368 31.661 30.300 -0.012 0.000 1.351 13 R HN -0.012 nan 8.270 nan 0.000 0.575 14 A N 2.368 125.167 122.820 -0.036 0.000 2.401 14 A HA 0.386 4.706 4.320 0.000 0.000 0.259 14 A C -2.192 175.360 177.584 -0.053 0.000 1.103 14 A CA -1.356 50.649 52.037 -0.053 0.000 0.789 14 A CB 0.172 19.127 19.000 -0.075 0.000 1.035 14 A HN -0.020 nan 8.150 nan 0.000 0.491 15 P HA 0.077 nan 4.420 nan 0.000 0.269 15 P C 1.171 178.463 177.300 -0.013 0.000 1.215 15 P CA -0.352 62.759 63.100 0.019 0.000 0.780 15 P CB 0.456 32.232 31.700 0.128 0.000 0.898 16 L N 1.634 122.871 121.223 0.023 0.000 2.011 16 L HA -0.314 4.026 4.340 0.000 0.000 0.225 16 L C 2.567 179.374 176.870 -0.105 0.000 1.084 16 L CA 2.052 56.865 54.840 -0.045 0.000 0.791 16 L CB -1.047 41.001 42.059 -0.018 0.000 0.898 16 L HN 0.694 nan 8.230 nan 0.000 0.440 17 H N -0.418 118.609 119.070 -0.073 0.000 2.456 17 H HA -0.141 4.415 4.556 0.000 0.000 0.296 17 H C 1.573 176.947 175.328 0.077 0.000 1.079 17 H CA 1.521 57.600 56.048 0.051 0.000 1.322 17 H CB -0.448 29.379 29.762 0.109 0.000 1.388 17 H HN 0.529 nan 8.280 nan 0.000 0.538 18 E N 0.614 120.487 120.200 -0.545 0.000 2.435 18 E HA 0.038 4.388 4.350 0.000 0.000 0.195 18 E C 2.036 178.523 176.600 -0.189 0.000 1.029 18 E CA -0.208 55.955 56.400 -0.396 0.000 0.865 18 E CB 0.252 29.705 29.700 -0.413 0.000 0.833 18 E HN 0.468 nan 8.360 nan 0.000 0.510 19 R N 0.121 120.497 120.500 -0.206 0.000 2.236 19 R HA -0.023 4.317 4.340 0.000 0.000 0.208 19 R C 1.675 177.892 176.300 -0.139 0.000 1.036 19 R CA 0.432 56.431 56.100 -0.168 0.000 1.001 19 R CB -0.097 30.092 30.300 -0.186 0.000 0.896 19 R HN 0.304 nan 8.270 nan 0.000 0.464 20 H N 2.072 121.111 119.070 -0.051 0.000 2.353 20 H HA -0.140 4.416 4.556 0.000 0.000 0.298 20 H C 1.849 177.154 175.328 -0.039 0.000 1.103 20 H CA 1.724 57.750 56.048 -0.036 0.000 1.293 20 H CB 0.074 29.822 29.762 -0.024 0.000 1.372 20 H HN 0.301 nan 8.280 nan 0.000 0.501 21 K N 0.935 121.379 120.400 0.074 0.000 2.442 21 K HA -0.084 4.236 4.320 0.000 0.000 0.198 21 K C 1.578 178.180 176.600 0.004 0.000 1.042 21 K CA 0.969 57.272 56.287 0.026 0.000 0.958 21 K CB -0.030 32.472 32.500 0.005 0.000 0.766 21 K HN 0.326 nan 8.250 nan 0.000 0.474 22 Q N 1.119 120.913 119.800 -0.010 0.000 2.451 22 Q HA 0.005 4.345 4.340 0.000 0.000 0.206 22 Q C 1.018 177.011 176.000 -0.013 0.000 0.947 22 Q CA 0.775 56.567 55.803 -0.019 0.000 0.937 22 Q CB 0.631 29.348 28.738 -0.035 0.000 1.025 22 Q HN 0.369 nan 8.270 nan 0.000 0.511 23 V N -2.276 117.638 119.914 -0.001 0.000 2.940 23 V HA 0.355 4.475 4.120 0.000 0.000 0.366 23 V C -0.081 176.017 176.094 0.007 0.000 1.353 23 V CA -0.588 61.712 62.300 0.000 0.000 1.232 23 V CB -0.178 31.644 31.823 -0.000 0.000 1.278 23 V HN 0.045 nan 8.190 nan 0.000 0.546 24 R N 1.467 121.970 120.500 0.005 0.000 2.404 24 R HA 0.850 5.190 4.340 0.000 0.000 0.291 24 R C -0.072 176.227 176.300 -0.002 0.000 1.025 24 R CA 0.419 56.519 56.100 0.001 0.000 0.991 24 R CB 1.856 32.157 30.300 0.001 0.000 1.053 24 R HN 0.594 nan 8.270 nan 0.000 0.479 25 A N 1.411 124.228 122.820 -0.005 0.000 2.454 25 A HA 0.417 4.737 4.320 0.000 0.000 0.302 25 A C -0.409 177.173 177.584 -0.003 0.000 1.079 25 A CA -0.621 51.415 52.037 -0.002 0.000 0.731 25 A CB 1.897 20.896 19.000 -0.003 0.000 1.299 25 A HN 0.566 nan 8.150 nan 0.000 0.413 26 T N 1.158 115.713 114.554 0.002 0.000 2.926 26 T HA 0.446 4.796 4.350 0.000 0.000 0.307 26 T C 0.052 174.756 174.700 0.006 0.000 1.059 26 T CA 0.151 62.254 62.100 0.005 0.000 1.122 26 T CB -0.464 68.410 68.868 0.009 0.000 0.972 26 T HN 0.397 nan 8.240 nan 0.000 0.545 27 L N 3.662 124.891 121.223 0.010 0.000 2.379 27 L HA 0.403 4.743 4.340 0.000 0.000 0.269 27 L C 1.257 178.143 176.870 0.025 0.000 1.084 27 L CA -0.892 53.957 54.840 0.016 0.000 0.802 27 L CB 1.374 43.449 42.059 0.026 0.000 1.175 27 L HN 0.800 nan 8.230 nan 0.000 0.448 28 S N 1.070 116.788 115.700 0.030 0.000 2.617 28 S HA 0.190 4.660 4.470 0.000 0.000 0.255 28 S C 1.106 175.727 174.600 0.035 0.000 1.318 28 S CA -0.034 58.184 58.200 0.031 0.000 0.978 28 S CB 0.934 64.153 63.200 0.032 0.000 0.961 28 S HN 0.697 nan 8.310 nan 0.000 0.582 29 A N 0.693 123.531 122.820 0.029 0.000 1.873 29 A HA -0.069 4.251 4.320 0.000 0.000 0.215 29 A C 1.830 179.433 177.584 0.032 0.000 1.186 29 A CA 1.603 53.657 52.037 0.027 0.000 0.616 29 A CB -1.193 17.818 19.000 0.020 0.000 0.823 29 A HN 0.865 nan 8.150 nan 0.000 0.442 30 D N 0.113 120.533 120.400 0.034 0.000 2.144 30 D HA -0.099 4.541 4.640 0.000 0.000 0.199 30 D C 1.935 178.271 176.300 0.060 0.000 0.984 30 D CA 0.971 54.992 54.000 0.035 0.000 0.834 30 D CB -0.302 40.517 40.800 0.032 0.000 0.955 30 D HN 0.457 nan 8.370 nan 0.000 0.465 31 L N 0.335 121.614 121.223 0.094 0.000 2.109 31 L HA -0.044 4.296 4.340 0.000 0.000 0.207 31 L C 2.616 179.601 176.870 0.192 0.000 1.086 31 L CA 0.772 55.721 54.840 0.181 0.000 0.760 31 L CB -0.154 41.988 42.059 0.139 0.000 0.910 31 L HN -0.094 nan 8.230 nan 0.000 0.437 32 R N -0.122 120.442 120.500 0.105 0.000 2.096 32 R HA -0.203 4.137 4.340 0.000 0.000 0.235 32 R C 2.201 178.543 176.300 0.070 0.000 1.127 32 R CA 1.433 57.585 56.100 0.086 0.000 0.968 32 R CB -0.189 30.141 30.300 0.050 0.000 0.861 32 R HN 0.228 nan 8.270 nan 0.000 0.440 33 E N 1.277 121.503 120.200 0.043 0.000 2.047 33 E HA -0.207 4.143 4.350 0.000 0.000 0.191 33 E C 1.736 178.318 176.600 -0.030 0.000 0.987 33 E CA 1.547 57.951 56.400 0.008 0.000 0.799 33 E CB -0.021 29.678 29.700 -0.001 0.000 0.752 33 E HN 0.312 nan 8.360 nan 0.000 0.449 34 E N -1.587 118.579 120.200 -0.057 0.000 2.106 34 E HA -0.164 4.186 4.350 0.000 0.000 0.192 34 E C 0.899 177.244 176.600 -0.424 0.000 0.984 34 E CA 0.998 57.243 56.400 -0.258 0.000 0.806 34 E CB -0.038 29.453 29.700 -0.348 0.000 0.750 34 E HN 0.437 nan 8.360 nan 0.000 0.458 35 Y N -1.327 118.972 120.300 -0.001 0.000 2.481 35 Y HA 0.322 4.872 4.550 0.000 0.000 0.247 35 Y C 1.148 177.047 175.900 -0.002 0.000 1.151 35 Y CA 0.157 58.256 58.100 -0.002 0.000 1.238 35 Y CB 1.397 39.855 38.460 -0.003 0.000 1.179 35 Y HN 0.126 nan 8.280 nan 0.000 0.524 36 G N 1.238 110.099 108.800 0.101 0.000 2.249 36 G HA2 -0.268 3.692 3.960 0.000 0.000 0.273 36 G HA3 -0.268 3.692 3.960 0.000 0.000 0.273 36 G C -0.183 174.757 174.900 0.068 0.000 1.036 36 G CA 0.218 45.356 45.100 0.063 0.000 0.824 36 G HN 0.422 nan 8.290 nan 0.000 0.504 37 Q N -2.143 117.707 119.800 0.084 0.000 2.451 37 Q HA 0.620 4.960 4.340 0.000 0.000 0.281 37 Q C 0.978 177.005 176.000 0.045 0.000 1.099 37 Q CA -0.979 54.857 55.803 0.056 0.000 0.806 37 Q CB 1.596 30.365 28.738 0.050 0.000 1.419 37 Q HN 0.191 nan 8.270 nan 0.000 0.427 38 R N 0.539 121.055 120.500 0.028 0.000 2.175 38 R HA 0.109 4.449 4.340 0.000 0.000 0.202 38 R C 0.069 176.378 176.300 0.015 0.000 1.018 38 R CA 0.824 56.938 56.100 0.022 0.000 1.029 38 R CB 0.525 30.835 30.300 0.016 0.000 0.959 38 R HN 0.728 nan 8.270 nan 0.000 0.480 39 N N -1.159 117.545 118.700 0.008 0.000 2.902 39 N HA 0.361 5.101 4.740 0.000 0.000 0.268 39 N C -1.692 173.807 175.510 -0.017 0.000 1.450 39 N CA -0.835 52.213 53.050 -0.003 0.000 0.819 39 N CB 2.229 40.715 38.487 -0.001 0.000 1.540 39 N HN -0.100 nan 8.380 nan 0.000 0.545 40 V N -0.521 119.378 119.914 -0.026 0.000 3.216 40 V HA 0.388 4.508 4.120 0.000 0.000 0.302 40 V C -1.254 174.820 176.094 -0.034 0.000 1.286 40 V CA -0.860 61.414 62.300 -0.045 0.000 1.048 40 V CB 2.356 34.132 31.823 -0.079 0.000 1.081 40 V HN 0.744 nan 8.190 nan 0.000 0.442 41 R N 2.839 123.316 120.500 -0.039 0.000 2.288 41 R HA 0.328 4.668 4.340 0.000 0.000 0.330 41 R C -0.907 175.379 176.300 -0.024 0.000 1.069 41 R CA 0.015 56.104 56.100 -0.019 0.000 0.941 41 R CB 0.342 30.625 30.300 -0.028 0.000 0.998 41 R HN 0.585 nan 8.270 nan 0.000 0.452 42 V N 6.403 126.310 119.914 -0.012 0.000 2.540 42 V HA -0.027 4.093 4.120 0.000 0.000 0.297 42 V C 0.866 176.953 176.094 -0.012 0.000 1.024 42 V CA 0.483 62.773 62.300 -0.016 0.000 1.105 42 V CB 0.216 32.033 31.823 -0.011 0.000 0.938 42 V HN 0.695 nan 8.190 nan 0.000 0.482 43 N N 2.676 121.364 118.700 -0.021 0.000 2.370 43 N HA 0.547 5.287 4.740 0.000 0.000 0.303 43 N C -0.223 175.278 175.510 -0.014 0.000 1.103 43 N CA -0.577 52.463 53.050 -0.017 0.000 0.848 43 N CB 2.095 40.566 38.487 -0.027 0.000 1.235 43 N HN 0.724 nan 8.380 nan 0.000 0.496 44 A N 0.722 123.536 122.820 -0.010 0.000 2.545 44 A HA 0.473 4.793 4.320 0.000 0.000 0.297 44 A C 1.092 178.671 177.584 -0.007 0.000 1.340 44 A CA 0.689 52.722 52.037 -0.007 0.000 1.016 44 A CB -0.941 18.055 19.000 -0.006 0.000 1.122 44 A HN 0.923 nan 8.150 nan 0.000 0.537 45 G N 1.978 110.774 108.800 -0.007 0.000 3.511 45 G HA2 -0.077 3.883 3.960 0.000 0.000 0.218 45 G HA3 -0.077 3.883 3.960 0.000 0.000 0.218 45 G C -0.232 174.662 174.900 -0.009 0.000 1.001 45 G CA -0.136 44.960 45.100 -0.007 0.000 0.877 45 G HN 0.586 nan 8.290 nan 0.000 0.450 46 D N 1.994 122.386 120.400 -0.014 0.000 2.399 46 D HA 0.466 5.106 4.640 0.000 0.000 0.241 46 D C 0.196 176.492 176.300 -0.008 0.000 1.133 46 D CA 0.773 54.763 54.000 -0.016 0.000 0.890 46 D CB 1.144 41.929 40.800 -0.024 0.000 1.201 46 D HN 0.071 nan 8.370 nan 0.000 0.432 47 T N 1.083 115.635 114.554 -0.004 0.000 2.799 47 T HA 0.456 4.806 4.350 0.000 0.000 0.286 47 T C 0.034 174.735 174.700 0.002 0.000 0.973 47 T CA -0.529 61.572 62.100 0.001 0.000 1.035 47 T CB 1.299 70.170 68.868 0.006 0.000 0.932 47 T HN -0.008 nan 8.240 nan 0.000 0.469 48 V N 3.020 122.936 119.914 0.004 0.000 2.914 48 V HA 0.560 4.680 4.120 0.000 0.000 0.314 48 V C -0.619 175.482 176.094 0.012 0.000 1.084 48 V CA -0.996 61.307 62.300 0.006 0.000 0.963 48 V CB 2.297 34.121 31.823 0.002 0.000 1.025 48 V HN 0.999 nan 8.190 nan 0.000 0.432 49 E N 2.705 122.915 120.200 0.017 0.000 2.210 49 E HA 0.633 4.983 4.350 0.000 0.000 0.266 49 E C -1.521 175.097 176.600 0.031 0.000 0.883 49 E CA -0.729 55.686 56.400 0.025 0.000 0.761 49 E CB 2.052 31.767 29.700 0.024 0.000 1.156 49 E HN 0.298 nan 8.360 nan 0.000 0.412 50 V N 5.402 125.343 119.914 0.045 0.000 2.439 50 V HA 0.027 4.147 4.120 0.000 0.000 0.271 50 V C 0.883 177.010 176.094 0.055 0.000 1.040 50 V CA -0.039 62.296 62.300 0.059 0.000 1.002 50 V CB 0.385 32.269 31.823 0.101 0.000 1.000 50 V HN 0.811 nan 8.190 nan 0.000 0.477 51 L N 4.242 125.492 121.223 0.045 0.000 2.616 51 L HA 0.280 4.620 4.340 0.000 0.000 0.229 51 L C 1.891 178.783 176.870 0.037 0.000 1.110 51 L CA 0.170 55.032 54.840 0.036 0.000 0.884 51 L CB -0.041 42.034 42.059 0.027 0.000 1.115 51 L HN 0.572 nan 8.230 nan 0.000 0.481 52 R N -0.528 120.001 120.500 0.048 0.000 2.716 52 R HA 0.264 4.604 4.340 0.000 0.000 0.186 52 R C 1.151 177.483 176.300 0.052 0.000 0.830 52 R CA 0.717 56.843 56.100 0.043 0.000 1.059 52 R CB -0.386 29.935 30.300 0.035 0.000 1.531 52 R HN 0.183 nan 8.270 nan 0.000 0.633 53 G N 1.225 110.078 108.800 0.088 0.000 2.393 53 G HA2 -0.109 3.851 3.960 0.000 0.000 0.268 53 G HA3 -0.109 3.851 3.960 0.000 0.000 0.268 53 G C 0.374 175.303 174.900 0.049 0.000 1.472 53 G CA 0.111 45.274 45.100 0.105 0.000 1.059 53 G HN 0.062 nan 8.290 nan 0.000 0.555 54 D N -0.758 119.641 120.400 -0.001 0.000 2.347 54 D HA 0.011 4.651 4.640 0.000 0.000 0.215 54 D C 1.563 177.635 176.300 -0.380 0.000 0.976 54 D CA 0.610 54.474 54.000 -0.226 0.000 0.884 54 D CB 0.057 40.625 40.800 -0.386 0.000 0.915 54 D HN 0.240 nan 8.370 nan 0.000 0.526 55 F N 0.915 120.866 119.950 0.002 0.000 2.660 55 F HA 0.305 4.832 4.527 0.000 0.000 0.302 55 F C 1.162 176.964 175.800 0.003 0.000 1.103 55 F CA -0.586 57.415 58.000 0.002 0.000 1.340 55 F CB -0.160 38.841 39.000 0.002 0.000 1.048 55 F HN -0.243 nan 8.300 nan 0.000 0.551 56 A N 0.315 123.195 122.820 0.100 0.000 2.540 56 A HA 0.411 4.731 4.320 0.000 0.000 0.239 56 A C 1.523 179.139 177.584 0.053 0.000 1.061 56 A CA 0.990 53.069 52.037 0.069 0.000 0.758 56 A CB -0.549 18.472 19.000 0.035 0.000 0.991 56 A HN 0.889 nan 8.150 nan 0.000 0.502 57 G N 1.404 110.236 108.800 0.052 0.000 2.345 57 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 57 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 57 G C 0.217 175.147 174.900 0.050 0.000 1.058 57 G CA 0.294 45.419 45.100 0.040 0.000 0.632 57 G HN 0.859 nan 8.290 nan 0.000 0.508 58 E N 1.423 121.669 120.200 0.076 0.000 2.390 58 E HA 0.468 4.818 4.350 0.000 0.000 0.261 58 E C -0.002 176.634 176.600 0.059 0.000 1.076 58 E CA 0.255 56.702 56.400 0.079 0.000 0.905 58 E CB 0.666 30.444 29.700 0.131 0.000 0.984 58 E HN 0.538 nan 8.360 nan 0.000 0.427 59 E N -0.047 120.178 120.200 0.043 0.000 2.320 59 E HA 0.687 5.037 4.350 0.000 0.000 0.264 59 E C -0.373 176.239 176.600 0.020 0.000 0.923 59 E CA -0.886 55.531 56.400 0.028 0.000 0.796 59 E CB 2.226 31.940 29.700 0.023 0.000 1.262 59 E HN 0.595 nan 8.360 nan 0.000 0.428 60 G N 0.637 109.443 108.800 0.011 0.000 2.356 60 G HA2 0.105 4.065 3.960 0.000 0.000 0.294 60 G HA3 0.105 4.065 3.960 0.000 0.000 0.294 60 G C -1.602 173.299 174.900 0.001 0.000 1.423 60 G CA -0.773 44.329 45.100 0.004 0.000 0.806 60 G HN 0.391 nan 8.290 nan 0.000 0.527 61 E N -0.105 120.095 120.200 -0.000 0.000 2.227 61 E HA 0.439 4.789 4.350 0.000 0.000 0.282 61 E C -0.010 176.590 176.600 0.001 0.000 1.015 61 E CA -0.506 55.894 56.400 0.000 0.000 0.823 61 E CB 1.566 31.267 29.700 0.001 0.000 1.081 61 E HN 0.234 nan 8.360 nan 0.000 0.396 62 V N 6.824 126.738 119.914 0.001 0.000 2.450 62 V HA -0.071 4.049 4.120 0.000 0.000 0.281 62 V C 1.266 177.367 176.094 0.012 0.000 1.019 62 V CA 0.127 62.431 62.300 0.005 0.000 1.062 62 V CB 0.369 32.191 31.823 -0.002 0.000 0.979 62 V HN 0.723 nan 8.190 nan 0.000 0.477 63 I N 3.440 124.028 120.570 0.030 0.000 3.035 63 I HA 0.151 4.321 4.170 0.000 0.000 0.271 63 I C 0.848 176.989 176.117 0.040 0.000 1.190 63 I CA 0.838 62.161 61.300 0.039 0.000 1.472 63 I CB -0.720 37.310 38.000 0.050 0.000 1.116 63 I HN 0.788 nan 8.210 nan 0.000 0.443 64 N N -0.515 118.203 118.700 0.029 0.000 2.504 64 N HA 0.398 5.138 4.740 0.000 0.000 0.268 64 N C -1.682 173.762 175.510 -0.109 0.000 1.184 64 N CA -0.301 52.721 53.050 -0.047 0.000 0.875 64 N CB 2.212 40.650 38.487 -0.081 0.000 1.630 64 N HN -0.270 nan 8.380 nan 0.000 0.486 65 V N 2.046 121.896 119.914 -0.107 0.000 2.419 65 V HA 0.331 4.451 4.120 0.000 0.000 0.287 65 V C -1.138 174.891 176.094 -0.109 0.000 1.017 65 V CA -0.688 61.553 62.300 -0.098 0.000 0.844 65 V CB 1.220 33.019 31.823 -0.041 0.000 1.011 65 V HN 0.721 nan 8.190 nan 0.000 0.429 66 D N 4.002 124.314 120.400 -0.147 0.000 2.359 66 D HA 0.354 4.994 4.640 0.000 0.000 0.230 66 D C 0.909 177.153 176.300 -0.094 0.000 1.118 66 D CA -0.143 53.783 54.000 -0.124 0.000 0.844 66 D CB 1.627 42.336 40.800 -0.151 0.000 1.059 66 D HN 0.391 nan 8.370 nan 0.000 0.493 67 L N 2.736 123.906 121.223 -0.089 0.000 2.141 67 L HA -0.093 4.247 4.340 0.000 0.000 0.209 67 L C 1.786 178.600 176.870 -0.092 0.000 1.094 67 L CA 0.699 55.476 54.840 -0.106 0.000 0.763 67 L CB -0.117 41.846 42.059 -0.160 0.000 0.908 67 L HN 0.437 nan 8.230 nan 0.000 0.437 68 D N 0.811 121.164 120.400 -0.077 0.000 2.088 68 D HA -0.222 4.418 4.640 0.000 0.000 0.191 68 D C 1.978 178.247 176.300 -0.052 0.000 0.992 68 D CA 1.653 55.617 54.000 -0.060 0.000 0.831 68 D CB 0.099 40.870 40.800 -0.049 0.000 0.973 68 D HN 0.068 nan 8.370 nan 0.000 0.447 69 K N -0.525 119.845 120.400 -0.051 0.000 2.459 69 K HA 0.299 4.619 4.320 0.000 0.000 0.193 69 K C 0.505 177.080 176.600 -0.042 0.000 1.030 69 K CA 0.588 56.851 56.287 -0.040 0.000 1.026 69 K CB 0.195 32.674 32.500 -0.035 0.000 0.809 69 K HN 0.246 nan 8.250 nan 0.000 0.504 70 A N 0.902 123.690 122.820 -0.054 0.000 2.667 70 A HA -0.134 4.186 4.320 0.000 0.000 0.298 70 A C 0.100 177.660 177.584 -0.042 0.000 1.483 70 A CA 0.793 52.800 52.037 -0.050 0.000 0.738 70 A CB -2.411 16.564 19.000 -0.042 0.000 1.067 70 A HN 0.187 nan 8.150 nan 0.000 0.451 71 V N -2.379 117.501 119.914 -0.056 0.000 3.159 71 V HA 0.940 5.060 4.120 0.000 0.000 0.308 71 V C 0.006 176.050 176.094 -0.083 0.000 1.190 71 V CA -0.622 61.650 62.300 -0.048 0.000 1.037 71 V CB 2.191 33.998 31.823 -0.027 0.000 1.060 71 V HN 1.395 nan 8.190 nan 0.000 0.437 72 I N -0.906 119.636 120.570 -0.048 0.000 2.740 72 I HA 0.742 4.912 4.170 0.000 0.000 0.303 72 I C -1.103 175.046 176.117 0.052 0.000 1.044 72 I CA -0.635 60.632 61.300 -0.055 0.000 1.064 72 I CB 2.450 40.436 38.000 -0.023 0.000 1.249 72 I HN 0.672 nan 8.210 nan 0.000 0.433 73 H N 4.186 123.227 119.070 -0.048 0.000 2.504 73 H HA 0.608 5.164 4.556 0.000 0.000 0.322 73 H C -0.667 174.621 175.328 -0.066 0.000 1.055 73 H CA -0.756 55.253 56.048 -0.065 0.000 1.231 73 H CB 1.945 31.676 29.762 -0.053 0.000 1.417 73 H HN 0.416 nan 8.280 nan 0.000 0.472 74 V N 3.011 122.936 119.914 0.018 0.000 2.547 74 V HA 0.107 4.227 4.120 0.000 0.000 0.299 74 V C 0.632 176.692 176.094 -0.056 0.000 1.040 74 V CA -1.015 61.271 62.300 -0.023 0.000 0.913 74 V CB 2.006 33.802 31.823 -0.045 0.000 0.992 74 V HN 0.739 nan 8.190 nan 0.000 0.449 75 E N 2.944 123.125 120.200 -0.033 0.000 2.452 75 E HA -0.012 4.338 4.350 0.000 0.000 0.261 75 E C 0.120 176.690 176.600 -0.050 0.000 0.987 75 E CA 0.438 56.816 56.400 -0.037 0.000 0.926 75 E CB 0.207 29.898 29.700 -0.016 0.000 0.934 75 E HN 0.750 nan 8.360 nan 0.000 0.452 76 D N 1.456 121.823 120.400 -0.056 0.000 2.946 76 D HA -0.171 4.469 4.640 0.000 0.000 0.202 76 D C -0.553 175.696 176.300 -0.085 0.000 1.068 76 D CA 0.926 54.902 54.000 -0.041 0.000 1.011 76 D CB -1.082 39.719 40.800 0.002 0.000 1.105 76 D HN 0.226 nan 8.370 nan 0.000 0.425 77 V N 1.979 121.762 119.914 -0.219 0.000 2.222 77 V HA 0.355 4.475 4.120 0.000 0.000 0.253 77 V C 0.983 176.766 176.094 -0.520 0.000 1.210 77 V CA 0.737 62.692 62.300 -0.574 0.000 1.079 77 V CB 0.558 32.012 31.823 -0.615 0.000 1.265 77 V HN 0.328 nan 8.190 nan 0.000 0.494 78 T N 2.166 116.542 114.554 -0.297 0.000 2.858 78 T HA 0.859 5.209 4.350 0.000 0.000 0.285 78 T C -0.760 173.960 174.700 0.033 0.000 1.052 78 T CA -0.901 61.116 62.100 -0.139 0.000 1.009 78 T CB 2.157 70.982 68.868 -0.071 0.000 1.241 78 T HN 0.164 nan 8.240 nan 0.000 0.542 79 L N 0.247 121.481 121.223 0.017 0.000 2.422 79 L HA 0.544 4.884 4.340 0.000 0.000 0.264 79 L C -0.469 176.416 176.870 0.026 0.000 0.984 79 L CA -0.881 53.995 54.840 0.061 0.000 0.819 79 L CB 2.455 44.542 42.059 0.047 0.000 1.330 79 L HN 0.834 nan 8.230 nan 0.000 0.410 80 E N 3.716 123.936 120.200 0.033 0.000 2.081 80 E HA 0.232 4.582 4.350 0.000 0.000 0.281 80 E C -0.599 176.008 176.600 0.011 0.000 0.986 80 E CA -0.553 55.858 56.400 0.017 0.000 0.796 80 E CB 0.838 30.550 29.700 0.019 0.000 1.085 80 E HN 0.359 nan 8.360 nan 0.000 0.398 81 K N 1.937 122.339 120.400 0.004 0.000 2.159 81 K HA 0.026 4.346 4.320 0.000 0.000 0.242 81 K C 1.183 177.785 176.600 0.004 0.000 1.043 81 K CA 0.232 56.521 56.287 0.003 0.000 0.856 81 K CB 0.352 32.851 32.500 -0.001 0.000 1.072 81 K HN 0.508 nan 8.250 nan 0.000 0.514 82 T N 1.092 115.648 114.554 0.004 0.000 2.777 82 T HA -0.142 4.208 4.350 0.000 0.000 0.266 82 T C 1.187 175.889 174.700 0.002 0.000 1.040 82 T CA 1.834 63.936 62.100 0.003 0.000 1.141 82 T CB -0.382 68.488 68.868 0.003 0.000 0.868 82 T HN 0.691 nan 8.240 nan 0.000 0.444 83 D N 0.829 121.230 120.400 0.001 0.000 2.392 83 D HA 0.178 4.818 4.640 0.000 0.000 0.228 83 D C 1.551 177.851 176.300 0.001 0.000 1.003 83 D CA 0.833 54.834 54.000 0.001 0.000 0.917 83 D CB -0.729 40.072 40.800 0.000 0.000 0.890 83 D HN 0.514 nan 8.370 nan 0.000 0.532 84 G N -0.097 108.703 108.800 0.001 0.000 2.213 84 G HA2 -0.313 3.647 3.960 0.000 0.000 0.236 84 G HA3 -0.313 3.647 3.960 0.000 0.000 0.236 84 G C 0.047 174.947 174.900 0.000 0.000 0.991 84 G CA 0.060 45.161 45.100 0.002 0.000 0.629 84 G HN 0.594 nan 8.290 nan 0.000 0.517 85 E N 1.409 121.607 120.200 -0.002 0.000 2.384 85 E HA 0.276 4.626 4.350 0.000 0.000 0.266 85 E C -0.179 176.415 176.600 -0.009 0.000 1.012 85 E CA -0.096 56.300 56.400 -0.006 0.000 0.901 85 E CB 0.208 29.903 29.700 -0.008 0.000 0.967 85 E HN 0.459 nan 8.360 nan 0.000 0.435 86 E N 3.746 123.938 120.200 -0.014 0.000 2.089 86 E HA 0.155 4.505 4.350 0.000 0.000 0.284 86 E C -0.303 176.271 176.600 -0.043 0.000 1.023 86 E CA -0.433 55.955 56.400 -0.020 0.000 0.819 86 E CB 1.240 30.931 29.700 -0.015 0.000 1.076 86 E HN 0.366 nan 8.360 nan 0.000 0.396 87 V N 1.081 120.963 119.914 -0.053 0.000 2.732 87 V HA 0.582 4.702 4.120 0.000 0.000 0.310 87 V C -2.365 173.638 176.094 -0.151 0.000 1.053 87 V CA -2.723 59.521 62.300 -0.092 0.000 0.957 87 V CB 1.432 33.214 31.823 -0.069 0.000 1.018 87 V HN 0.424 nan 8.190 nan 0.000 0.452 88 P HA 0.269 nan 4.420 nan 0.000 0.275 88 P C -1.056 176.056 177.300 -0.313 0.000 1.227 88 P CA -0.271 62.587 63.100 -0.404 0.000 0.781 88 P CB 0.977 32.154 31.700 -0.872 0.000 0.906 89 R N 4.374 124.710 120.500 -0.274 0.000 2.239 89 R HA 0.457 4.797 4.340 0.000 0.000 0.332 89 R C -2.575 173.649 176.300 -0.127 0.000 0.988 89 R CA -2.567 53.432 56.100 -0.169 0.000 0.859 89 R CB -0.498 29.690 30.300 -0.186 0.000 1.148 89 R HN 0.267 nan 8.270 nan 0.000 0.482 90 P HA 0.018 nan 4.420 nan 0.000 0.265 90 P C -0.874 176.444 177.300 0.030 0.000 1.187 90 P CA 0.191 63.351 63.100 0.101 0.000 0.766 90 P CB 0.554 32.322 31.700 0.113 0.000 0.820 91 L N 1.633 122.873 121.223 0.029 0.000 2.354 91 L HA 0.459 4.799 4.340 0.000 0.000 0.264 91 L C 0.222 177.100 176.870 0.013 0.000 1.008 91 L CA -0.868 53.979 54.840 0.013 0.000 0.819 91 L CB 1.947 44.003 42.059 -0.004 0.000 1.339 91 L HN 0.294 nan 8.230 nan 0.000 0.420 92 D N 0.387 120.796 120.400 0.016 0.000 2.249 92 D HA 0.067 4.707 4.640 0.000 0.000 0.246 92 D C 1.068 177.373 176.300 0.008 0.000 1.114 92 D CA -0.140 53.865 54.000 0.009 0.000 0.854 92 D CB 2.062 42.869 40.800 0.012 0.000 1.132 92 D HN 0.740 nan 8.370 nan 0.000 0.461 93 T N 0.057 114.612 114.554 0.002 0.000 2.897 93 T HA -0.212 4.138 4.350 0.000 0.000 0.271 93 T C 1.715 176.418 174.700 0.005 0.000 1.084 93 T CA 1.517 63.618 62.100 0.002 0.000 1.123 93 T CB -0.218 68.649 68.868 -0.002 0.000 0.865 93 T HN 0.315 nan 8.240 nan 0.000 0.496 94 S N 1.323 117.027 115.700 0.007 0.000 2.555 94 S HA 0.057 4.527 4.470 0.000 0.000 0.230 94 S C 1.382 175.990 174.600 0.013 0.000 0.978 94 S CA 0.094 58.299 58.200 0.008 0.000 0.934 94 S CB -0.397 62.807 63.200 0.007 0.000 0.766 94 S HN 0.468 nan 8.310 nan 0.000 0.533 95 N N 0.787 119.498 118.700 0.017 0.000 2.273 95 N HA 0.381 5.121 4.740 0.000 0.000 0.231 95 N C -0.917 174.609 175.510 0.026 0.000 1.134 95 N CA 0.049 53.114 53.050 0.025 0.000 0.856 95 N CB 1.199 39.706 38.487 0.033 0.000 1.068 95 N HN 0.244 nan 8.380 nan 0.000 0.510 96 V N 0.210 120.135 119.914 0.019 0.000 3.007 96 V HA 0.459 4.579 4.120 0.000 0.000 0.311 96 V C -0.600 175.502 176.094 0.013 0.000 1.120 96 V CA -0.923 61.387 62.300 0.018 0.000 0.980 96 V CB 3.477 35.308 31.823 0.013 0.000 1.033 96 V HN -0.010 nan 8.190 nan 0.000 0.429 97 R N 2.578 123.087 120.500 0.014 0.000 2.561 97 R HA 0.686 5.026 4.340 0.000 0.000 0.297 97 R C -1.680 174.626 176.300 0.009 0.000 0.969 97 R CA -0.465 55.642 56.100 0.012 0.000 0.879 97 R CB 2.088 32.397 30.300 0.015 0.000 1.178 97 R HN 0.521 nan 8.270 nan 0.000 0.445 98 V N 4.085 124.002 119.914 0.005 0.000 2.455 98 V HA 0.094 4.214 4.120 0.000 0.000 0.273 98 V C 1.358 177.456 176.094 0.008 0.000 1.045 98 V CA 0.141 62.441 62.300 0.000 0.000 0.976 98 V CB 1.134 32.949 31.823 -0.013 0.000 0.993 98 V HN 1.019 nan 8.190 nan 0.000 0.475 99 T N -0.590 113.970 114.554 0.010 0.000 3.001 99 T HA 0.200 4.550 4.350 0.000 0.000 0.251 99 T C 0.279 174.991 174.700 0.020 0.000 1.040 99 T CA 0.038 62.148 62.100 0.018 0.000 0.985 99 T CB 0.410 69.289 68.868 0.018 0.000 1.011 99 T HN 0.637 nan 8.240 nan 0.000 0.509 100 D N -0.025 120.382 120.400 0.011 0.000 2.736 100 D HA 0.472 5.112 4.640 0.000 0.000 0.223 100 D C -1.562 174.734 176.300 -0.007 0.000 1.231 100 D CA -0.508 53.499 54.000 0.012 0.000 0.818 100 D CB 2.603 43.410 40.800 0.013 0.000 1.587 100 D HN 0.143 nan 8.370 nan 0.000 0.463 101 L N 1.439 122.655 121.223 -0.012 0.000 2.333 101 L HA 0.377 4.717 4.340 0.000 0.000 0.269 101 L C -0.354 176.499 176.870 -0.028 0.000 1.010 101 L CA -0.887 53.928 54.840 -0.042 0.000 0.818 101 L CB 1.952 43.950 42.059 -0.102 0.000 1.306 101 L HN 0.280 nan 8.230 nan 0.000 0.430 102 D N 2.296 122.675 120.400 -0.035 0.000 2.412 102 D HA 0.313 4.953 4.640 0.000 0.000 0.224 102 D C -0.179 176.103 176.300 -0.030 0.000 1.093 102 D CA -0.067 53.920 54.000 -0.023 0.000 0.850 102 D CB 1.036 41.824 40.800 -0.019 0.000 1.046 102 D HN 0.363 nan 8.370 nan 0.000 0.507 103 L N 3.464 124.676 121.223 -0.018 0.000 3.062 103 L HA 0.262 4.602 4.340 0.000 0.000 0.255 103 L C 1.595 178.462 176.870 -0.005 0.000 1.274 103 L CA -0.196 54.635 54.840 -0.016 0.000 1.047 103 L CB 0.242 42.302 42.059 0.001 0.000 1.402 103 L HN 0.334 nan 8.230 nan 0.000 0.550 104 E N 0.098 120.293 120.200 -0.007 0.000 2.153 104 E HA -0.161 4.189 4.350 0.000 0.000 0.194 104 E C 0.528 177.125 176.600 -0.005 0.000 0.988 104 E CA 0.662 57.060 56.400 -0.003 0.000 0.811 104 E CB 0.190 29.887 29.700 -0.004 0.000 0.746 104 E HN 0.324 nan 8.360 nan 0.000 0.466 105 D N 0.653 121.047 120.400 -0.011 0.000 2.339 105 D HA -0.018 4.622 4.640 0.000 0.000 0.256 105 D C 0.431 176.725 176.300 -0.010 0.000 1.214 105 D CA 0.202 54.194 54.000 -0.013 0.000 0.877 105 D CB 0.877 41.664 40.800 -0.022 0.000 1.111 105 D HN 0.023 nan 8.370 nan 0.000 0.478 106 E N 2.873 123.070 120.200 -0.005 0.000 2.058 106 E HA -0.217 4.133 4.350 0.000 0.000 0.194 106 E C 1.564 178.162 176.600 -0.004 0.000 0.997 106 E CA 1.207 57.606 56.400 -0.001 0.000 0.801 106 E CB 0.196 29.896 29.700 0.000 0.000 0.746 106 E HN 0.508 nan 8.360 nan 0.000 0.450 107 K N 0.624 121.017 120.400 -0.010 0.000 2.026 107 K HA -0.150 4.170 4.320 0.000 0.000 0.208 107 K C 2.324 178.911 176.600 -0.022 0.000 1.048 107 K CA 1.008 57.286 56.287 -0.015 0.000 0.929 107 K CB -0.177 32.311 32.500 -0.020 0.000 0.713 107 K HN 0.011 nan 8.250 nan 0.000 0.439 108 R N 1.629 122.110 120.500 -0.032 0.000 2.073 108 R HA -0.193 4.147 4.340 0.000 0.000 0.234 108 R C 2.244 178.519 176.300 -0.042 0.000 1.134 108 R CA 1.818 57.889 56.100 -0.048 0.000 0.952 108 R CB -0.094 30.170 30.300 -0.060 0.000 0.850 108 R HN 0.262 nan 8.270 nan 0.000 0.433 109 E N -0.247 119.940 120.200 -0.022 0.000 2.085 109 E HA -0.204 4.146 4.350 0.000 0.000 0.194 109 E C 1.735 178.359 176.600 0.039 0.000 0.994 109 E CA 1.317 57.723 56.400 0.009 0.000 0.801 109 E CB -0.118 29.601 29.700 0.032 0.000 0.743 109 E HN 0.477 nan 8.360 nan 0.000 0.453 110 A N 1.164 123.998 122.820 0.023 0.000 1.933 110 A HA -0.170 4.150 4.320 0.000 0.000 0.218 110 A C 2.193 179.792 177.584 0.025 0.000 1.175 110 A CA 1.426 53.479 52.037 0.027 0.000 0.628 110 A CB -0.477 18.531 19.000 0.014 0.000 0.814 110 A HN 0.195 nan 8.150 nan 0.000 0.444 111 R N -0.670 119.834 120.500 0.007 0.000 2.090 111 R HA 0.062 4.402 4.340 0.000 0.000 0.228 111 R C 1.926 178.232 176.300 0.011 0.000 1.110 111 R CA 0.973 57.072 56.100 -0.001 0.000 0.973 111 R CB -0.265 30.020 30.300 -0.025 0.000 0.869 111 R HN 0.535 nan 8.270 nan 0.000 0.440 112 L N 0.222 121.450 121.223 0.008 0.000 2.072 112 L HA -0.128 4.212 4.340 0.000 0.000 0.205 112 L C 2.060 179.057 176.870 0.211 0.000 1.079 112 L CA 1.472 56.325 54.840 0.022 0.000 0.752 112 L CB -0.183 41.775 42.059 -0.169 0.000 0.906 112 L HN 0.260 nan 8.230 nan 0.000 0.436 113 E N -0.435 119.894 120.200 0.215 0.000 2.158 113 E HA -0.059 4.291 4.350 0.000 0.000 0.191 113 E C 0.928 177.582 176.600 0.090 0.000 0.982 113 E CA 0.456 56.967 56.400 0.184 0.000 0.823 113 E CB 0.124 29.904 29.700 0.133 0.000 0.766 113 E HN 0.399 nan 8.360 nan 0.000 0.468 114 S N 1.743 117.482 115.700 0.065 0.000 2.544 114 S HA -0.052 4.418 4.470 0.000 0.000 0.290 114 S C 0.882 175.506 174.600 0.039 0.000 1.276 114 S CA -0.053 58.170 58.200 0.038 0.000 1.075 114 S CB 1.112 64.328 63.200 0.026 0.000 0.849 114 S HN 0.255 nan 8.310 nan 0.000 0.494 115 E N 2.213 122.430 120.200 0.028 0.000 2.274 115 E HA -0.112 4.238 4.350 0.000 0.000 0.194 115 E C 0.672 177.284 176.600 0.020 0.000 0.996 115 E CA 1.361 57.776 56.400 0.025 0.000 0.840 115 E CB -0.411 29.298 29.700 0.016 0.000 0.772 115 E HN 0.754 nan 8.360 nan 0.000 0.491 116 D N -0.016 120.394 120.400 0.016 0.000 2.224 116 D HA 0.028 4.668 4.640 0.000 0.000 0.205 116 D C -0.221 176.086 176.300 0.012 0.000 0.965 116 D CA 1.245 55.252 54.000 0.012 0.000 0.852 116 D CB 0.175 40.981 40.800 0.010 0.000 0.947 116 D HN 0.257 nan 8.370 nan 0.000 0.494 117 D N -1.452 118.956 120.400 0.014 0.000 2.601 117 D HA 0.390 5.030 4.640 0.000 0.000 0.230 117 D C -0.976 175.331 176.300 0.012 0.000 1.106 117 D CA -0.746 53.260 54.000 0.010 0.000 0.873 117 D CB 1.475 42.278 40.800 0.005 0.000 1.515 117 D HN -0.065 nan 8.370 nan 0.000 0.468 118 S N 0.633 116.336 115.700 0.005 0.000 2.638 118 S HA 0.918 5.388 4.470 0.000 0.000 0.298 118 S C -0.473 174.116 174.600 -0.018 0.000 1.111 118 S CA -0.739 57.461 58.200 0.000 0.000 1.027 118 S CB 1.861 65.063 63.200 0.002 0.000 1.064 118 S HN 0.553 nan 8.310 nan 0.000 0.525 119 A N 0.000 122.800 122.820 -0.033 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 119 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486