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 2otj_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 -0.000 0.000 0.593 2 K N -0.100 120.300 120.400 0.000 0.000 2.314 2 K HA 0.175 4.495 4.320 0.000 0.000 0.198 2 K C 0.144 176.744 176.600 -0.000 0.000 1.045 2 K CA 0.101 56.389 56.287 0.000 0.000 0.988 2 K CB -0.327 32.173 32.500 0.000 0.000 0.783 2 K HN 0.626 nan 8.250 nan 0.000 0.484 3 Q N 2.026 121.826 119.800 -0.000 0.000 2.271 3 Q HA 0.058 4.398 4.340 0.000 0.000 0.273 3 Q C -2.026 173.974 176.000 -0.001 0.000 1.051 3 Q CA -1.615 54.188 55.803 -0.001 0.000 0.901 3 Q CB 0.931 29.669 28.738 -0.000 0.000 1.174 3 Q HN 0.057 nan 8.270 nan 0.000 0.385 4 P HA -0.221 nan 4.420 nan 0.000 0.216 4 P C 0.327 177.626 177.300 -0.002 0.000 1.150 4 P CA 1.261 64.360 63.100 -0.001 0.000 0.843 4 P CB 0.330 32.030 31.700 -0.001 0.000 0.787 5 D N -0.707 119.692 120.400 -0.002 0.000 2.084 5 D HA -0.142 4.498 4.640 0.000 0.000 0.194 5 D C 1.868 178.166 176.300 -0.003 0.000 0.990 5 D CA 1.205 55.204 54.000 -0.002 0.000 0.826 5 D CB -0.418 40.381 40.800 -0.001 0.000 0.971 5 D HN 0.153 nan 8.370 nan 0.000 0.453 6 K N 0.101 120.500 120.400 -0.003 0.000 2.148 6 K HA -0.097 4.223 4.320 0.000 0.000 0.204 6 K C 2.141 178.738 176.600 -0.004 0.000 1.050 6 K CA 0.672 56.958 56.287 -0.003 0.000 0.942 6 K CB 0.038 32.536 32.500 -0.002 0.000 0.724 6 K HN 0.168 nan 8.250 nan 0.000 0.446 7 Q N 0.753 120.550 119.800 -0.004 0.000 1.993 7 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 7 Q C 2.124 178.119 176.000 -0.007 0.000 0.984 7 Q CA 1.502 57.301 55.803 -0.005 0.000 0.837 7 Q CB -0.203 28.533 28.738 -0.004 0.000 0.902 7 Q HN 0.306 nan 8.270 nan 0.000 0.423 8 R N 0.639 121.135 120.500 -0.006 0.000 2.096 8 R HA -0.143 4.197 4.340 0.000 0.000 0.235 8 R C 2.344 178.639 176.300 -0.008 0.000 1.127 8 R CA 1.441 57.537 56.100 -0.007 0.000 0.968 8 R CB -0.212 30.085 30.300 -0.005 0.000 0.861 8 R HN 0.155 nan 8.270 nan 0.000 0.440 9 K N 1.133 121.528 120.400 -0.007 0.000 1.985 9 K HA -0.156 4.164 4.320 0.000 0.000 0.210 9 K C 2.205 178.798 176.600 -0.011 0.000 1.047 9 K CA 2.089 58.371 56.287 -0.008 0.000 0.932 9 K CB -0.156 32.340 32.500 -0.006 0.000 0.716 9 K HN 0.158 nan 8.250 nan 0.000 0.439 10 S N 0.281 115.974 115.700 -0.012 0.000 2.402 10 S HA -0.247 4.223 4.470 0.000 0.000 0.233 10 S C 1.946 176.533 174.600 -0.023 0.000 1.030 10 S CA 1.426 59.616 58.200 -0.016 0.000 1.003 10 S CB -0.438 62.754 63.200 -0.014 0.000 0.813 10 S HN 0.481 nan 8.310 nan 0.000 0.477 11 Q N 0.576 120.363 119.800 -0.021 0.000 2.096 11 Q HA 0.137 4.477 4.340 0.000 0.000 0.197 11 Q C 2.538 178.521 176.000 -0.027 0.000 0.964 11 Q CA 0.810 56.598 55.803 -0.026 0.000 0.838 11 Q CB -0.157 28.570 28.738 -0.020 0.000 0.906 11 Q HN 0.525 nan 8.270 nan 0.000 0.444 12 R N 0.512 120.999 120.500 -0.021 0.000 2.189 12 R HA 0.008 4.348 4.340 0.000 0.000 0.218 12 R C 1.262 177.549 176.300 -0.022 0.000 1.074 12 R CA 0.808 56.896 56.100 -0.020 0.000 0.991 12 R CB 0.243 30.535 30.300 -0.014 0.000 0.883 12 R HN 0.087 nan 8.270 nan 0.000 0.457 13 R N -0.444 120.043 120.500 -0.022 0.000 2.509 13 R HA 0.274 4.614 4.340 0.000 0.000 0.300 13 R C -0.334 175.949 176.300 -0.027 0.000 0.985 13 R CA -0.262 55.826 56.100 -0.020 0.000 1.092 13 R CB 1.295 31.587 30.300 -0.013 0.000 1.237 13 R HN -0.018 nan 8.270 nan 0.000 0.546 14 A N 2.751 125.547 122.820 -0.041 0.000 2.450 14 A HA 0.311 4.631 4.320 0.000 0.000 0.255 14 A C -2.140 175.402 177.584 -0.070 0.000 1.096 14 A CA -1.157 50.842 52.037 -0.062 0.000 0.778 14 A CB 0.064 19.013 19.000 -0.085 0.000 1.031 14 A HN -0.048 nan 8.150 nan 0.000 0.494 15 P HA 0.050 nan 4.420 nan 0.000 0.269 15 P C 1.165 178.425 177.300 -0.068 0.000 1.217 15 P CA -0.327 62.763 63.100 -0.016 0.000 0.783 15 P CB 0.427 32.177 31.700 0.083 0.000 0.898 16 L N 1.280 122.498 121.223 -0.008 0.000 2.010 16 L HA -0.301 4.039 4.340 0.000 0.000 0.219 16 L C 2.604 179.392 176.870 -0.137 0.000 1.077 16 L CA 1.965 56.765 54.840 -0.066 0.000 0.773 16 L CB -1.050 40.996 42.059 -0.021 0.000 0.892 16 L HN 0.676 nan 8.230 nan 0.000 0.436 17 H N -0.352 118.679 119.070 -0.065 0.000 2.421 17 H HA -0.157 4.399 4.556 0.000 0.000 0.298 17 H C 1.554 176.927 175.328 0.075 0.000 1.087 17 H CA 1.528 57.608 56.048 0.054 0.000 1.330 17 H CB -0.486 29.344 29.762 0.114 0.000 1.388 17 H HN 0.506 nan 8.280 nan 0.000 0.526 18 E N 0.591 120.370 120.200 -0.702 0.000 2.482 18 E HA 0.017 4.367 4.350 0.000 0.000 0.196 18 E C 1.921 178.393 176.600 -0.214 0.000 1.047 18 E CA -0.144 55.983 56.400 -0.457 0.000 0.869 18 E CB 0.224 29.646 29.700 -0.462 0.000 0.836 18 E HN 0.499 nan 8.360 nan 0.000 0.520 19 R N -0.252 120.112 120.500 -0.227 0.000 2.246 19 R HA 0.030 4.370 4.340 0.000 0.000 0.199 19 R C 1.578 177.795 176.300 -0.138 0.000 0.984 19 R CA 0.248 56.242 56.100 -0.177 0.000 1.015 19 R CB 0.031 30.214 30.300 -0.195 0.000 0.930 19 R HN 0.294 nan 8.270 nan 0.000 0.475 20 H N 2.149 121.190 119.070 -0.050 0.000 2.422 20 H HA -0.129 4.427 4.556 0.000 0.000 0.298 20 H C 1.834 177.144 175.328 -0.031 0.000 1.098 20 H CA 1.537 57.567 56.048 -0.030 0.000 1.315 20 H CB 0.139 29.891 29.762 -0.017 0.000 1.382 20 H HN 0.297 nan 8.280 nan 0.000 0.523 21 K N 0.978 121.423 120.400 0.076 0.000 2.439 21 K HA -0.083 4.237 4.320 0.000 0.000 0.197 21 K C 1.425 178.031 176.600 0.010 0.000 1.041 21 K CA 0.903 57.209 56.287 0.032 0.000 0.970 21 K CB -0.008 32.498 32.500 0.011 0.000 0.773 21 K HN 0.312 nan 8.250 nan 0.000 0.479 22 Q N 1.195 120.992 119.800 -0.004 0.000 2.403 22 Q HA 0.020 4.360 4.340 0.000 0.000 0.203 22 Q C 0.733 176.731 176.000 -0.004 0.000 0.932 22 Q CA 0.532 56.328 55.803 -0.013 0.000 0.945 22 Q CB 0.696 29.416 28.738 -0.030 0.000 1.045 22 Q HN 0.333 nan 8.270 nan 0.000 0.511 23 V N -2.351 117.569 119.914 0.009 0.000 2.854 23 V HA 0.385 4.505 4.120 0.000 0.000 0.366 23 V C -0.243 175.863 176.094 0.019 0.000 1.322 23 V CA -0.684 61.624 62.300 0.014 0.000 1.243 23 V CB -0.085 31.748 31.823 0.017 0.000 1.337 23 V HN 0.051 nan 8.190 nan 0.000 0.585 24 R N 1.405 121.914 120.500 0.015 0.000 2.428 24 R HA 0.886 5.226 4.340 0.000 0.000 0.294 24 R C -0.164 176.141 176.300 0.007 0.000 1.000 24 R CA 0.226 56.332 56.100 0.011 0.000 0.960 24 R CB 2.072 32.378 30.300 0.010 0.000 1.076 24 R HN 0.582 nan 8.270 nan 0.000 0.475 25 A N 1.415 124.238 122.820 0.005 0.000 2.435 25 A HA 0.412 4.732 4.320 0.000 0.000 0.304 25 A C -0.346 177.242 177.584 0.006 0.000 1.064 25 A CA -0.619 51.422 52.037 0.006 0.000 0.727 25 A CB 1.888 20.892 19.000 0.006 0.000 1.284 25 A HN 0.571 nan 8.150 nan 0.000 0.415 26 T N 1.393 115.953 114.554 0.010 0.000 2.932 26 T HA 0.408 4.758 4.350 0.000 0.000 0.312 26 T C 0.176 174.885 174.700 0.015 0.000 1.071 26 T CA 0.273 62.380 62.100 0.013 0.000 1.128 26 T CB -0.462 68.414 68.868 0.014 0.000 0.984 26 T HN 0.399 nan 8.240 nan 0.000 0.549 27 L N 3.343 124.578 121.223 0.020 0.000 2.421 27 L HA 0.413 4.753 4.340 0.000 0.000 0.263 27 L C 1.208 178.097 176.870 0.032 0.000 1.122 27 L CA -0.907 53.950 54.840 0.029 0.000 0.804 27 L CB 1.258 43.343 42.059 0.043 0.000 1.150 27 L HN 0.774 nan 8.230 nan 0.000 0.457 28 S N 0.614 116.336 115.700 0.036 0.000 2.606 28 S HA 0.229 4.699 4.470 0.000 0.000 0.257 28 S C 1.086 175.707 174.600 0.035 0.000 1.327 28 S CA -0.107 58.113 58.200 0.033 0.000 0.984 28 S CB 1.102 64.322 63.200 0.034 0.000 0.941 28 S HN 0.698 nan 8.310 nan 0.000 0.576 29 A N 0.933 123.769 122.820 0.027 0.000 1.883 29 A HA -0.125 4.195 4.320 0.000 0.000 0.217 29 A C 1.853 179.451 177.584 0.024 0.000 1.186 29 A CA 1.842 53.893 52.037 0.023 0.000 0.624 29 A CB -1.285 17.724 19.000 0.016 0.000 0.822 29 A HN 0.884 nan 8.150 nan 0.000 0.444 30 D N 0.146 120.560 120.400 0.024 0.000 2.092 30 D HA -0.137 4.503 4.640 0.000 0.000 0.193 30 D C 1.990 178.310 176.300 0.035 0.000 0.994 30 D CA 1.263 55.275 54.000 0.019 0.000 0.828 30 D CB -0.494 40.317 40.800 0.019 0.000 0.963 30 D HN 0.450 nan 8.370 nan 0.000 0.450 31 L N 0.475 121.741 121.223 0.073 0.000 2.083 31 L HA -0.141 4.199 4.340 0.000 0.000 0.209 31 L C 2.652 179.620 176.870 0.163 0.000 1.083 31 L CA 1.073 56.005 54.840 0.153 0.000 0.752 31 L CB -0.250 41.899 42.059 0.149 0.000 0.899 31 L HN -0.035 nan 8.230 nan 0.000 0.433 32 R N -0.299 120.257 120.500 0.093 0.000 2.096 32 R HA -0.199 4.141 4.340 0.000 0.000 0.235 32 R C 2.218 178.552 176.300 0.056 0.000 1.127 32 R CA 1.395 57.542 56.100 0.077 0.000 0.968 32 R CB -0.187 30.141 30.300 0.047 0.000 0.861 32 R HN 0.243 nan 8.270 nan 0.000 0.440 33 E N 1.143 121.359 120.200 0.026 0.000 2.072 33 E HA -0.194 4.156 4.350 0.000 0.000 0.191 33 E C 1.758 178.328 176.600 -0.051 0.000 0.985 33 E CA 1.414 57.810 56.400 -0.007 0.000 0.801 33 E CB 0.027 29.718 29.700 -0.015 0.000 0.750 33 E HN 0.291 nan 8.360 nan 0.000 0.452 34 E N -1.487 118.655 120.200 -0.097 0.000 2.106 34 E HA -0.175 4.175 4.350 0.000 0.000 0.192 34 E C 0.996 177.325 176.600 -0.451 0.000 0.984 34 E CA 1.086 57.300 56.400 -0.310 0.000 0.806 34 E CB -0.035 29.392 29.700 -0.455 0.000 0.750 34 E HN 0.443 nan 8.360 nan 0.000 0.458 35 Y N -1.404 118.896 120.300 -0.000 0.000 2.445 35 Y HA 0.316 4.866 4.550 0.000 0.000 0.247 35 Y C 1.103 177.002 175.900 -0.001 0.000 1.129 35 Y CA 0.127 58.227 58.100 -0.001 0.000 1.251 35 Y CB 1.513 39.971 38.460 -0.002 0.000 1.176 35 Y HN 0.135 nan 8.280 nan 0.000 0.522 36 G N 1.361 110.227 108.800 0.109 0.000 2.272 36 G HA2 -0.254 3.706 3.960 0.000 0.000 0.280 36 G HA3 -0.254 3.706 3.960 0.000 0.000 0.280 36 G C -0.325 174.617 174.900 0.070 0.000 1.067 36 G CA 0.031 45.172 45.100 0.068 0.000 0.902 36 G HN 0.402 nan 8.290 nan 0.000 0.500 37 Q N -1.993 117.856 119.800 0.082 0.000 2.345 37 Q HA 0.527 4.867 4.340 0.000 0.000 0.275 37 Q C 0.938 176.967 176.000 0.048 0.000 1.063 37 Q CA -0.957 54.880 55.803 0.056 0.000 0.819 37 Q CB 1.631 30.399 28.738 0.050 0.000 1.356 37 Q HN 0.221 nan 8.270 nan 0.000 0.418 38 R N 1.287 121.805 120.500 0.031 0.000 2.100 38 R HA 0.056 4.396 4.340 0.000 0.000 0.220 38 R C 0.216 176.530 176.300 0.022 0.000 1.091 38 R CA 1.179 57.295 56.100 0.026 0.000 0.986 38 R CB 0.439 30.751 30.300 0.019 0.000 0.888 38 R HN 0.702 nan 8.270 nan 0.000 0.444 39 N N -1.173 117.536 118.700 0.015 0.000 2.831 39 N HA 0.378 5.118 4.740 0.000 0.000 0.276 39 N C -1.642 173.865 175.510 -0.005 0.000 1.416 39 N CA -0.821 52.233 53.050 0.007 0.000 0.799 39 N CB 2.222 40.713 38.487 0.007 0.000 1.554 39 N HN -0.078 nan 8.380 nan 0.000 0.541 40 V N -0.586 119.320 119.914 -0.013 0.000 3.204 40 V HA 0.362 4.482 4.120 0.000 0.000 0.298 40 V C -1.097 174.983 176.094 -0.022 0.000 1.328 40 V CA -0.946 61.335 62.300 -0.032 0.000 1.035 40 V CB 2.448 34.236 31.823 -0.058 0.000 1.095 40 V HN 0.796 nan 8.190 nan 0.000 0.442 41 R N 3.436 123.920 120.500 -0.027 0.000 2.296 41 R HA 0.421 4.761 4.340 0.000 0.000 0.323 41 R C -0.828 175.465 176.300 -0.011 0.000 1.067 41 R CA -0.217 55.880 56.100 -0.006 0.000 0.946 41 R CB 0.763 31.061 30.300 -0.004 0.000 0.991 41 R HN 0.636 nan 8.270 nan 0.000 0.448 42 V N 5.682 125.596 119.914 -0.000 0.000 2.617 42 V HA -0.065 4.055 4.120 0.000 0.000 0.304 42 V C 0.679 176.773 176.094 -0.001 0.000 1.040 42 V CA 0.665 62.963 62.300 -0.003 0.000 1.149 42 V CB 0.459 32.284 31.823 0.003 0.000 0.914 42 V HN 0.839 nan 8.190 nan 0.000 0.487 43 N N 2.713 121.407 118.700 -0.011 0.000 2.362 43 N HA 0.472 5.212 4.740 0.000 0.000 0.299 43 N C 0.392 175.897 175.510 -0.008 0.000 1.170 43 N CA -0.342 52.702 53.050 -0.010 0.000 0.825 43 N CB 2.029 40.502 38.487 -0.022 0.000 1.299 43 N HN 0.684 nan 8.380 nan 0.000 0.502 44 A N 0.451 123.267 122.820 -0.008 0.000 2.223 44 A HA 0.193 4.513 4.320 0.000 0.000 0.222 44 A C 1.190 178.770 177.584 -0.007 0.000 1.317 44 A CA 0.722 52.754 52.037 -0.008 0.000 0.985 44 A CB -0.901 18.091 19.000 -0.013 0.000 0.858 44 A HN 0.764 nan 8.150 nan 0.000 0.496 45 G N -1.409 107.386 108.800 -0.008 0.000 2.663 45 G HA2 0.163 4.123 3.960 0.000 0.000 0.200 45 G HA3 0.163 4.123 3.960 0.000 0.000 0.200 45 G C -0.080 174.816 174.900 -0.006 0.000 1.114 45 G CA -0.089 45.007 45.100 -0.007 0.000 0.861 45 G HN 0.396 nan 8.290 nan 0.000 0.702 46 D N 1.264 121.659 120.400 -0.008 0.000 2.354 46 D HA 0.353 4.993 4.640 0.000 0.000 0.238 46 D C -0.031 176.269 176.300 -0.001 0.000 1.250 46 D CA 0.789 54.785 54.000 -0.007 0.000 0.911 46 D CB 0.776 41.569 40.800 -0.011 0.000 1.163 46 D HN -0.080 nan 8.370 nan 0.000 0.456 47 T N 0.243 114.798 114.554 0.003 0.000 2.823 47 T HA 0.527 4.877 4.350 0.000 0.000 0.279 47 T C -0.487 174.217 174.700 0.007 0.000 0.998 47 T CA -0.568 61.536 62.100 0.006 0.000 0.994 47 T CB 1.708 70.582 68.868 0.009 0.000 0.960 47 T HN 0.076 nan 8.240 nan 0.000 0.448 48 V N 2.742 122.660 119.914 0.007 0.000 3.078 48 V HA 0.642 4.762 4.120 0.000 0.000 0.311 48 V C -1.484 174.617 176.094 0.012 0.000 1.138 48 V CA -1.038 61.267 62.300 0.009 0.000 1.007 48 V CB 2.394 34.219 31.823 0.005 0.000 1.045 48 V HN 1.013 nan 8.190 nan 0.000 0.432 49 E N 3.137 123.347 120.200 0.016 0.000 2.191 49 E HA 0.608 4.958 4.350 0.000 0.000 0.263 49 E C -1.292 175.325 176.600 0.028 0.000 0.881 49 E CA -0.755 55.659 56.400 0.023 0.000 0.757 49 E CB 1.942 31.657 29.700 0.024 0.000 1.147 49 E HN 0.336 nan 8.360 nan 0.000 0.414 50 V N 5.158 125.095 119.914 0.038 0.000 2.485 50 V HA -0.047 4.073 4.120 0.000 0.000 0.287 50 V C 0.951 177.076 176.094 0.052 0.000 1.022 50 V CA 0.295 62.626 62.300 0.052 0.000 1.067 50 V CB 0.102 31.980 31.823 0.091 0.000 0.967 50 V HN 0.823 nan 8.190 nan 0.000 0.479 51 L N 4.185 125.433 121.223 0.042 0.000 2.638 51 L HA 0.268 4.608 4.340 0.000 0.000 0.232 51 L C 1.915 178.807 176.870 0.036 0.000 1.099 51 L CA 0.157 55.018 54.840 0.035 0.000 0.883 51 L CB 0.005 42.080 42.059 0.026 0.000 1.136 51 L HN 0.569 nan 8.230 nan 0.000 0.492 52 R N -0.561 119.966 120.500 0.045 0.000 2.551 52 R HA 0.273 4.613 4.340 0.000 0.000 0.202 52 R C 1.077 177.408 176.300 0.051 0.000 0.861 52 R CA 0.667 56.792 56.100 0.041 0.000 1.018 52 R CB -0.226 30.093 30.300 0.033 0.000 1.435 52 R HN 0.177 nan 8.270 nan 0.000 0.659 53 G N 1.025 109.875 108.800 0.083 0.000 2.441 53 G HA2 -0.083 3.877 3.960 0.000 0.000 0.258 53 G HA3 -0.083 3.877 3.960 0.000 0.000 0.258 53 G C 0.380 175.316 174.900 0.059 0.000 1.487 53 G CA 0.020 45.182 45.100 0.103 0.000 1.058 53 G HN 0.021 nan 8.290 nan 0.000 0.552 54 D N -0.725 119.686 120.400 0.020 0.000 2.317 54 D HA -0.006 4.634 4.640 0.000 0.000 0.211 54 D C 1.637 177.756 176.300 -0.302 0.000 0.966 54 D CA 0.695 54.582 54.000 -0.188 0.000 0.876 54 D CB 0.032 40.624 40.800 -0.346 0.000 0.927 54 D HN 0.242 nan 8.370 nan 0.000 0.519 55 F N 0.965 120.910 119.950 -0.007 0.000 2.660 55 F HA 0.298 4.825 4.527 0.000 0.000 0.302 55 F C 1.151 176.949 175.800 -0.004 0.000 1.103 55 F CA -0.582 57.414 58.000 -0.007 0.000 1.340 55 F CB -0.256 38.738 39.000 -0.010 0.000 1.048 55 F HN -0.245 nan 8.300 nan 0.000 0.551 56 A N 0.371 123.258 122.820 0.112 0.000 2.546 56 A HA 0.411 4.731 4.320 0.000 0.000 0.243 56 A C 1.507 179.125 177.584 0.056 0.000 1.063 56 A CA 0.988 53.070 52.037 0.074 0.000 0.757 56 A CB -0.583 18.440 19.000 0.040 0.000 0.991 56 A HN 0.884 nan 8.150 nan 0.000 0.503 57 G N 1.537 110.370 108.800 0.054 0.000 2.349 57 G HA2 -0.191 3.769 3.960 0.000 0.000 0.213 57 G HA3 -0.191 3.769 3.960 0.000 0.000 0.213 57 G C 0.241 175.171 174.900 0.050 0.000 1.044 57 G CA 0.266 45.391 45.100 0.041 0.000 0.633 57 G HN 0.851 nan 8.290 nan 0.000 0.506 58 E N 1.203 121.448 120.200 0.076 0.000 2.404 58 E HA 0.471 4.821 4.350 0.000 0.000 0.261 58 E C -0.000 176.633 176.600 0.055 0.000 1.074 58 E CA 0.301 56.748 56.400 0.078 0.000 0.917 58 E CB 0.893 30.671 29.700 0.130 0.000 0.965 58 E HN 0.482 nan 8.360 nan 0.000 0.433 59 E N -0.044 120.180 120.200 0.040 0.000 2.288 59 E HA 0.643 4.993 4.350 0.000 0.000 0.268 59 E C -0.904 175.706 176.600 0.018 0.000 0.885 59 E CA -0.644 55.771 56.400 0.026 0.000 0.767 59 E CB 1.771 31.485 29.700 0.023 0.000 1.220 59 E HN 0.539 nan 8.360 nan 0.000 0.427 60 G N 1.755 110.560 108.800 0.009 0.000 2.506 60 G HA2 0.167 4.127 3.960 0.000 0.000 0.292 60 G HA3 0.167 4.127 3.960 0.000 0.000 0.292 60 G C -1.576 173.324 174.900 0.000 0.000 1.425 60 G CA -0.834 44.267 45.100 0.002 0.000 0.788 60 G HN 0.536 nan 8.290 nan 0.000 0.490 61 E N -0.246 119.954 120.200 -0.000 0.000 2.283 61 E HA 0.451 4.801 4.350 0.000 0.000 0.278 61 E C -0.175 176.425 176.600 0.001 0.000 1.027 61 E CA -0.567 55.834 56.400 0.001 0.000 0.843 61 E CB 1.389 31.091 29.700 0.003 0.000 1.062 61 E HN 0.217 nan 8.360 nan 0.000 0.401 62 V N 7.118 127.034 119.914 0.003 0.000 2.403 62 V HA -0.036 4.084 4.120 0.000 0.000 0.265 62 V C 1.135 177.236 176.094 0.012 0.000 1.034 62 V CA -0.087 62.218 62.300 0.008 0.000 1.036 62 V CB 0.365 32.191 31.823 0.004 0.000 1.032 62 V HN 0.755 nan 8.190 nan 0.000 0.478 63 I N 3.298 123.885 120.570 0.027 0.000 2.876 63 I HA 0.123 4.293 4.170 0.000 0.000 0.264 63 I C 0.884 177.006 176.117 0.008 0.000 1.204 63 I CA 0.859 62.176 61.300 0.028 0.000 1.485 63 I CB -0.899 37.131 38.000 0.050 0.000 1.103 63 I HN 0.758 nan 8.210 nan 0.000 0.446 64 N N -0.520 118.179 118.700 -0.002 0.000 2.598 64 N HA 0.405 5.145 4.740 0.000 0.000 0.263 64 N C -1.666 173.784 175.510 -0.098 0.000 1.254 64 N CA -0.332 52.658 53.050 -0.100 0.000 0.863 64 N CB 2.170 40.487 38.487 -0.282 0.000 1.586 64 N HN -0.264 nan 8.380 nan 0.000 0.491 65 V N 1.897 121.749 119.914 -0.102 0.000 2.445 65 V HA 0.330 4.450 4.120 0.000 0.000 0.283 65 V C -1.091 174.953 176.094 -0.083 0.000 1.014 65 V CA -0.766 61.494 62.300 -0.067 0.000 0.852 65 V CB 1.219 33.029 31.823 -0.022 0.000 1.021 65 V HN 0.699 nan 8.190 nan 0.000 0.435 66 D N 3.876 124.219 120.400 -0.096 0.000 2.347 66 D HA 0.336 4.976 4.640 0.000 0.000 0.235 66 D C 0.920 177.183 176.300 -0.062 0.000 1.149 66 D CA -0.064 53.885 54.000 -0.086 0.000 0.850 66 D CB 1.712 42.458 40.800 -0.090 0.000 1.061 66 D HN 0.402 nan 8.370 nan 0.000 0.487 67 L N 2.870 124.051 121.223 -0.071 0.000 2.109 67 L HA -0.104 4.236 4.340 0.000 0.000 0.207 67 L C 1.788 178.610 176.870 -0.079 0.000 1.086 67 L CA 0.751 55.536 54.840 -0.092 0.000 0.760 67 L CB -0.077 41.895 42.059 -0.145 0.000 0.910 67 L HN 0.415 nan 8.230 nan 0.000 0.437 68 D N 0.389 120.750 120.400 -0.064 0.000 2.097 68 D HA -0.205 4.435 4.640 0.000 0.000 0.195 68 D C 1.980 178.257 176.300 -0.038 0.000 0.989 68 D CA 1.447 55.417 54.000 -0.049 0.000 0.827 68 D CB 0.185 40.962 40.800 -0.039 0.000 0.966 68 D HN 0.060 nan 8.370 nan 0.000 0.456 69 K N -0.672 119.710 120.400 -0.031 0.000 2.444 69 K HA 0.342 4.662 4.320 0.000 0.000 0.193 69 K C 0.332 176.923 176.600 -0.016 0.000 1.024 69 K CA 0.515 56.792 56.287 -0.017 0.000 1.077 69 K CB 0.508 33.005 32.500 -0.004 0.000 0.833 69 K HN 0.167 nan 8.250 nan 0.000 0.517 70 A N 0.892 123.695 122.820 -0.027 0.000 2.610 70 A HA -0.143 4.177 4.320 0.000 0.000 0.299 70 A C -0.171 177.409 177.584 -0.006 0.000 1.487 70 A CA 0.564 52.587 52.037 -0.023 0.000 0.743 70 A CB -2.012 16.974 19.000 -0.024 0.000 1.070 70 A HN 0.068 nan 8.150 nan 0.000 0.439 71 V N 0.369 120.283 119.914 -0.001 0.000 3.114 71 V HA 0.826 4.946 4.120 0.000 0.000 0.308 71 V C 0.184 176.298 176.094 0.034 0.000 1.168 71 V CA -0.198 62.117 62.300 0.024 0.000 1.015 71 V CB 2.345 34.196 31.823 0.048 0.000 1.050 71 V HN 1.110 nan 8.190 nan 0.000 0.433 72 I N -0.801 119.809 120.570 0.066 0.000 2.689 72 I HA 0.741 4.911 4.170 0.000 0.000 0.299 72 I C -1.148 175.089 176.117 0.200 0.000 1.059 72 I CA -0.655 60.694 61.300 0.082 0.000 1.055 72 I CB 2.309 40.330 38.000 0.035 0.000 1.243 72 I HN 0.553 nan 8.210 nan 0.000 0.425 73 H N 4.155 123.196 119.070 -0.048 0.000 2.488 73 H HA 0.671 5.227 4.556 0.000 0.000 0.322 73 H C -0.725 174.563 175.328 -0.067 0.000 1.078 73 H CA -0.764 55.245 56.048 -0.064 0.000 1.260 73 H CB 1.999 31.730 29.762 -0.051 0.000 1.425 73 H HN 0.434 nan 8.280 nan 0.000 0.471 74 V N 2.986 122.889 119.914 -0.019 0.000 2.555 74 V HA 0.117 4.237 4.120 0.000 0.000 0.302 74 V C 0.393 176.446 176.094 -0.068 0.000 1.038 74 V CA -1.091 61.184 62.300 -0.041 0.000 0.887 74 V CB 1.908 33.691 31.823 -0.067 0.000 0.991 74 V HN 0.775 nan 8.190 nan 0.000 0.434 75 E N 3.522 123.702 120.200 -0.034 0.000 2.529 75 E HA -0.050 4.300 4.350 0.000 0.000 0.259 75 E C 0.267 176.839 176.600 -0.047 0.000 0.966 75 E CA 0.767 57.148 56.400 -0.031 0.000 0.937 75 E CB 0.170 29.864 29.700 -0.010 0.000 0.923 75 E HN 0.752 nan 8.360 nan 0.000 0.468 76 D N 1.447 121.818 120.400 -0.049 0.000 2.653 76 D HA -0.179 4.461 4.640 0.000 0.000 0.184 76 D C -0.402 175.850 176.300 -0.079 0.000 0.993 76 D CA 1.065 55.045 54.000 -0.034 0.000 1.027 76 D CB -0.978 39.825 40.800 0.005 0.000 1.089 76 D HN 0.273 nan 8.370 nan 0.000 0.447 77 V N 2.360 122.141 119.914 -0.222 0.000 2.229 77 V HA 0.338 4.458 4.120 0.000 0.000 0.245 77 V C 0.999 176.774 176.094 -0.532 0.000 1.243 77 V CA 0.922 62.863 62.300 -0.598 0.000 1.176 77 V CB 0.321 31.751 31.823 -0.655 0.000 1.323 77 V HN 0.337 nan 8.190 nan 0.000 0.499 78 T N 2.096 116.486 114.554 -0.273 0.000 2.831 78 T HA 0.842 5.192 4.350 0.000 0.000 0.287 78 T C -0.800 173.942 174.700 0.070 0.000 1.070 78 T CA -0.910 61.122 62.100 -0.113 0.000 1.010 78 T CB 2.085 70.923 68.868 -0.051 0.000 1.264 78 T HN 0.156 nan 8.240 nan 0.000 0.532 79 L N 0.468 121.712 121.223 0.035 0.000 2.370 79 L HA 0.618 4.958 4.340 0.000 0.000 0.266 79 L C -0.468 176.424 176.870 0.037 0.000 1.002 79 L CA -1.048 53.833 54.840 0.069 0.000 0.818 79 L CB 2.253 44.342 42.059 0.049 0.000 1.325 79 L HN 0.833 nan 8.230 nan 0.000 0.418 80 E N 3.177 123.401 120.200 0.039 0.000 2.089 80 E HA 0.217 4.567 4.350 0.000 0.000 0.284 80 E C -0.686 175.924 176.600 0.017 0.000 1.023 80 E CA -0.363 56.052 56.400 0.024 0.000 0.819 80 E CB 0.742 30.455 29.700 0.023 0.000 1.076 80 E HN 0.284 nan 8.360 nan 0.000 0.396 81 K N 2.299 122.706 120.400 0.012 0.000 2.136 81 K HA 0.125 4.445 4.320 0.000 0.000 0.237 81 K C 1.027 177.632 176.600 0.008 0.000 1.048 81 K CA 0.087 56.379 56.287 0.009 0.000 0.880 81 K CB 0.480 32.984 32.500 0.007 0.000 1.105 81 K HN 0.541 nan 8.250 nan 0.000 0.507 82 T N 1.101 115.659 114.554 0.007 0.000 2.737 82 T HA -0.143 4.207 4.350 0.000 0.000 0.265 82 T C 1.127 175.830 174.700 0.005 0.000 1.038 82 T CA 1.817 63.921 62.100 0.006 0.000 1.144 82 T CB -0.382 68.489 68.868 0.005 0.000 0.866 82 T HN 0.708 nan 8.240 nan 0.000 0.434 83 D N 0.850 121.253 120.400 0.005 0.000 2.371 83 D HA 0.192 4.832 4.640 0.000 0.000 0.234 83 D C 1.495 177.798 176.300 0.005 0.000 1.049 83 D CA 0.769 54.772 54.000 0.005 0.000 0.907 83 D CB -0.816 39.987 40.800 0.005 0.000 0.891 83 D HN 0.502 nan 8.370 nan 0.000 0.531 84 G N -0.182 108.622 108.800 0.006 0.000 2.217 84 G HA2 -0.344 3.616 3.960 0.000 0.000 0.246 84 G HA3 -0.344 3.616 3.960 0.000 0.000 0.246 84 G C 0.124 175.028 174.900 0.007 0.000 0.990 84 G CA 0.149 45.253 45.100 0.007 0.000 0.627 84 G HN 0.629 nan 8.290 nan 0.000 0.522 85 E N 0.764 120.968 120.200 0.007 0.000 2.408 85 E HA 0.437 4.787 4.350 0.000 0.000 0.259 85 E C -0.163 176.440 176.600 0.006 0.000 1.110 85 E CA -0.099 56.305 56.400 0.006 0.000 0.929 85 E CB 0.326 30.029 29.700 0.005 0.000 0.971 85 E HN 0.341 nan 8.360 nan 0.000 0.438 86 E N 2.741 122.943 120.200 0.004 0.000 2.141 86 E HA 0.241 4.592 4.350 0.000 0.000 0.259 86 E C -1.097 175.496 176.600 -0.012 0.000 0.883 86 E CA -0.744 55.657 56.400 0.001 0.000 0.744 86 E CB 1.252 30.955 29.700 0.005 0.000 1.150 86 E HN 0.384 nan 8.360 nan 0.000 0.420 87 V N 2.254 122.156 119.914 -0.020 0.000 2.713 87 V HA 0.695 4.815 4.120 0.000 0.000 0.307 87 V C -2.346 173.688 176.094 -0.100 0.000 1.052 87 V CA -2.458 59.816 62.300 -0.044 0.000 0.967 87 V CB 1.193 32.998 31.823 -0.030 0.000 1.019 87 V HN 0.526 nan 8.190 nan 0.000 0.459 88 P HA 0.215 nan 4.420 nan 0.000 0.271 88 P C -0.950 176.133 177.300 -0.363 0.000 1.216 88 P CA -0.246 62.644 63.100 -0.350 0.000 0.776 88 P CB 0.878 32.189 31.700 -0.648 0.000 0.881 89 R N 4.868 125.157 120.500 -0.351 0.000 2.204 89 R HA 0.416 4.756 4.340 0.000 0.000 0.341 89 R C -2.513 173.616 176.300 -0.285 0.000 1.035 89 R CA -2.642 53.301 56.100 -0.261 0.000 0.887 89 R CB -0.765 29.394 30.300 -0.234 0.000 1.114 89 R HN 0.282 nan 8.270 nan 0.000 0.473 90 P HA -0.010 nan 4.420 nan 0.000 0.264 90 P C -0.906 176.364 177.300 -0.051 0.000 1.183 90 P CA 0.360 63.410 63.100 -0.083 0.000 0.763 90 P CB 0.512 32.215 31.700 0.005 0.000 0.807 91 L N 2.188 123.398 121.223 -0.021 0.000 2.354 91 L HA 0.444 4.784 4.340 0.000 0.000 0.269 91 L C 0.308 177.184 176.870 0.010 0.000 1.005 91 L CA -0.895 53.936 54.840 -0.014 0.000 0.819 91 L CB 1.939 43.977 42.059 -0.035 0.000 1.311 91 L HN 0.287 nan 8.230 nan 0.000 0.423 92 D N 0.643 121.050 120.400 0.012 0.000 2.264 92 D HA 0.051 4.691 4.640 0.000 0.000 0.250 92 D C 1.110 177.417 176.300 0.012 0.000 1.113 92 D CA -0.107 53.900 54.000 0.013 0.000 0.871 92 D CB 2.040 42.848 40.800 0.014 0.000 1.167 92 D HN 0.742 nan 8.370 nan 0.000 0.447 93 T N 0.231 114.792 114.554 0.010 0.000 2.897 93 T HA -0.203 4.147 4.350 0.000 0.000 0.271 93 T C 1.835 176.541 174.700 0.011 0.000 1.084 93 T CA 1.453 63.559 62.100 0.010 0.000 1.123 93 T CB -0.079 68.795 68.868 0.009 0.000 0.865 93 T HN 0.280 nan 8.240 nan 0.000 0.496 94 S N 2.139 117.846 115.700 0.011 0.000 2.419 94 S HA -0.100 4.370 4.470 0.000 0.000 0.233 94 S C 1.531 176.140 174.600 0.015 0.000 1.016 94 S CA 0.933 59.140 58.200 0.011 0.000 0.974 94 S CB -0.665 62.541 63.200 0.010 0.000 0.786 94 S HN 0.576 nan 8.310 nan 0.000 0.492 95 N N 0.805 119.515 118.700 0.017 0.000 2.322 95 N HA 0.274 5.014 4.740 0.000 0.000 0.216 95 N C -0.631 174.893 175.510 0.023 0.000 1.144 95 N CA 0.092 53.155 53.050 0.023 0.000 0.830 95 N CB 0.910 39.415 38.487 0.029 0.000 1.034 95 N HN 0.241 nan 8.380 nan 0.000 0.484 96 V N 0.052 119.977 119.914 0.018 0.000 3.078 96 V HA 0.480 4.600 4.120 0.000 0.000 0.311 96 V C -1.002 175.102 176.094 0.015 0.000 1.138 96 V CA -0.991 61.319 62.300 0.017 0.000 1.007 96 V CB 3.384 35.215 31.823 0.012 0.000 1.045 96 V HN 0.030 nan 8.190 nan 0.000 0.432 97 R N 3.209 123.718 120.500 0.016 0.000 2.532 97 R HA 0.651 4.991 4.340 0.000 0.000 0.297 97 R C -1.742 174.566 176.300 0.015 0.000 0.984 97 R CA -0.445 55.665 56.100 0.016 0.000 0.884 97 R CB 1.985 32.296 30.300 0.018 0.000 1.182 97 R HN 0.539 nan 8.270 nan 0.000 0.442 98 V N 4.046 123.968 119.914 0.013 0.000 2.572 98 V HA 0.084 4.204 4.120 0.000 0.000 0.291 98 V C 1.388 177.494 176.094 0.019 0.000 1.039 98 V CA 0.338 62.645 62.300 0.011 0.000 1.055 98 V CB 1.183 33.008 31.823 0.003 0.000 0.969 98 V HN 1.027 nan 8.190 nan 0.000 0.482 99 T N -1.051 113.515 114.554 0.019 0.000 2.971 99 T HA 0.206 4.556 4.350 0.000 0.000 0.252 99 T C 0.234 174.952 174.700 0.029 0.000 1.022 99 T CA 0.024 62.139 62.100 0.025 0.000 0.980 99 T CB 0.475 69.356 68.868 0.022 0.000 1.044 99 T HN 0.630 nan 8.240 nan 0.000 0.501 100 D N 0.220 120.634 120.400 0.023 0.000 2.927 100 D HA 0.450 5.090 4.640 0.000 0.000 0.219 100 D C -1.412 174.895 176.300 0.011 0.000 1.248 100 D CA -0.460 53.555 54.000 0.025 0.000 0.861 100 D CB 2.560 43.373 40.800 0.021 0.000 1.677 100 D HN 0.174 nan 8.370 nan 0.000 0.511 101 L N 1.757 122.986 121.223 0.010 0.000 2.331 101 L HA 0.368 4.708 4.340 0.000 0.000 0.275 101 L C 0.237 177.098 176.870 -0.014 0.000 1.022 101 L CA -0.821 54.007 54.840 -0.019 0.000 0.812 101 L CB 1.834 43.856 42.059 -0.062 0.000 1.257 101 L HN 0.296 nan 8.230 nan 0.000 0.435 102 D N 3.232 123.617 120.400 -0.025 0.000 2.456 102 D HA 0.212 4.852 4.640 0.000 0.000 0.219 102 D C 0.058 176.342 176.300 -0.028 0.000 1.126 102 D CA -0.186 53.804 54.000 -0.018 0.000 0.890 102 D CB 0.962 41.752 40.800 -0.016 0.000 1.025 102 D HN 0.429 nan 8.370 nan 0.000 0.511 103 L N 3.214 124.426 121.223 -0.018 0.000 2.848 103 L HA 0.198 4.538 4.340 0.000 0.000 0.240 103 L C 1.665 178.528 176.870 -0.011 0.000 1.232 103 L CA -0.165 54.662 54.840 -0.021 0.000 1.031 103 L CB 0.092 42.147 42.059 -0.007 0.000 1.338 103 L HN 0.265 nan 8.230 nan 0.000 0.509 104 E N 0.250 120.443 120.200 -0.010 0.000 2.333 104 E HA -0.155 4.195 4.350 0.000 0.000 0.198 104 E C 0.314 176.909 176.600 -0.009 0.000 1.007 104 E CA 0.558 56.954 56.400 -0.006 0.000 0.845 104 E CB 0.130 29.827 29.700 -0.006 0.000 0.766 104 E HN 0.351 nan 8.360 nan 0.000 0.507 105 D N 0.384 120.774 120.400 -0.017 0.000 2.249 105 D HA 0.029 4.669 4.640 0.000 0.000 0.246 105 D C 0.505 176.794 176.300 -0.018 0.000 1.114 105 D CA -0.035 53.954 54.000 -0.019 0.000 0.854 105 D CB 1.080 41.864 40.800 -0.027 0.000 1.132 105 D HN -0.107 nan 8.370 nan 0.000 0.461 106 E N 2.383 122.576 120.200 -0.012 0.000 2.077 106 E HA -0.189 4.161 4.350 0.000 0.000 0.193 106 E C 1.394 177.986 176.600 -0.013 0.000 0.989 106 E CA 1.099 57.494 56.400 -0.008 0.000 0.800 106 E CB 0.252 29.949 29.700 -0.005 0.000 0.746 106 E HN 0.505 nan 8.360 nan 0.000 0.452 107 K N 0.536 120.924 120.400 -0.020 0.000 2.057 107 K HA -0.129 4.191 4.320 0.000 0.000 0.206 107 K C 2.296 178.873 176.600 -0.038 0.000 1.050 107 K CA 0.821 57.092 56.287 -0.026 0.000 0.935 107 K CB -0.121 32.362 32.500 -0.029 0.000 0.715 107 K HN -0.007 nan 8.250 nan 0.000 0.439 108 R N 1.656 122.127 120.500 -0.048 0.000 2.070 108 R HA -0.184 4.156 4.340 0.000 0.000 0.233 108 R C 2.252 178.506 176.300 -0.076 0.000 1.137 108 R CA 1.781 57.839 56.100 -0.070 0.000 0.945 108 R CB -0.101 30.153 30.300 -0.076 0.000 0.845 108 R HN 0.243 nan 8.270 nan 0.000 0.430 109 E N -0.099 120.067 120.200 -0.057 0.000 2.070 109 E HA -0.236 4.114 4.350 0.000 0.000 0.197 109 E C 1.770 178.366 176.600 -0.007 0.000 1.004 109 E CA 1.471 57.848 56.400 -0.039 0.000 0.805 109 E CB -0.157 29.543 29.700 -0.000 0.000 0.744 109 E HN 0.470 nan 8.360 nan 0.000 0.451 110 A N 1.236 124.054 122.820 -0.004 0.000 1.883 110 A HA -0.208 4.112 4.320 0.000 0.000 0.217 110 A C 2.211 179.797 177.584 0.005 0.000 1.186 110 A CA 1.684 53.726 52.037 0.008 0.000 0.624 110 A CB -0.536 18.464 19.000 0.000 0.000 0.822 110 A HN 0.213 nan 8.150 nan 0.000 0.444 111 R N -0.862 119.627 120.500 -0.019 0.000 2.096 111 R HA -0.001 4.339 4.340 0.000 0.000 0.235 111 R C 2.125 178.412 176.300 -0.022 0.000 1.127 111 R CA 1.231 57.317 56.100 -0.024 0.000 0.968 111 R CB -0.473 29.801 30.300 -0.044 0.000 0.861 111 R HN 0.518 nan 8.270 nan 0.000 0.440 112 L N 0.557 121.746 121.223 -0.057 0.000 2.042 112 L HA -0.225 4.115 4.340 0.000 0.000 0.210 112 L C 2.099 179.033 176.870 0.107 0.000 1.076 112 L CA 1.627 56.409 54.840 -0.097 0.000 0.749 112 L CB -0.213 41.618 42.059 -0.380 0.000 0.893 112 L HN 0.279 nan 8.230 nan 0.000 0.432 113 E N -0.564 119.730 120.200 0.157 0.000 2.086 113 E HA -0.062 4.288 4.350 0.000 0.000 0.190 113 E C 0.969 177.628 176.600 0.098 0.000 0.975 113 E CA 0.529 57.045 56.400 0.193 0.000 0.813 113 E CB 0.107 29.907 29.700 0.166 0.000 0.768 113 E HN 0.418 nan 8.360 nan 0.000 0.457 114 S N 1.462 117.198 115.700 0.059 0.000 2.558 114 S HA -0.100 4.370 4.470 0.000 0.000 0.293 114 S C 0.919 175.541 174.600 0.037 0.000 1.292 114 S CA 0.149 58.371 58.200 0.037 0.000 1.063 114 S CB 0.952 64.165 63.200 0.022 0.000 0.831 114 S HN 0.367 nan 8.310 nan 0.000 0.499 115 E N 1.082 121.299 120.200 0.029 0.000 2.285 115 E HA -0.107 4.243 4.350 0.000 0.000 0.194 115 E C 0.429 177.041 176.600 0.019 0.000 0.997 115 E CA 0.677 57.093 56.400 0.026 0.000 0.845 115 E CB -0.146 29.566 29.700 0.020 0.000 0.782 115 E HN 0.676 nan 8.360 nan 0.000 0.491 116 D N 0.657 121.066 120.400 0.015 0.000 2.355 116 D HA 0.051 4.691 4.640 0.000 0.000 0.218 116 D C -0.112 176.194 176.300 0.010 0.000 1.004 116 D CA 0.612 54.618 54.000 0.011 0.000 0.880 116 D CB 0.198 41.004 40.800 0.009 0.000 0.911 116 D HN 0.210 nan 8.370 nan 0.000 0.528 117 D N -0.668 119.738 120.400 0.010 0.000 2.552 117 D HA 0.246 4.886 4.640 0.000 0.000 0.239 117 D C -0.934 175.368 176.300 0.004 0.000 1.139 117 D CA -0.416 53.587 54.000 0.005 0.000 0.914 117 D CB 2.459 43.259 40.800 -0.001 0.000 1.461 117 D HN -0.087 nan 8.370 nan 0.000 0.462 118 S N -0.048 115.650 115.700 -0.005 0.000 2.521 118 S HA 0.849 5.319 4.470 0.000 0.000 0.295 118 S C -0.460 174.122 174.600 -0.031 0.000 1.098 118 S CA -0.728 57.465 58.200 -0.011 0.000 0.999 118 S CB 1.940 65.138 63.200 -0.004 0.000 1.034 118 S HN 0.541 nan 8.310 nan 0.000 0.483 119 A N 0.000 122.790 122.820 -0.049 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 119 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486