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 1oof_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTMEQFLTSL DMIRSGcAPK FKLKTEDLDR LRVGDFNFPP SQDLMcYTKc DATA SEQUENCE VSLMAGTVNK KGEFNAPKAL AQLPHLVPPE MMEMSRKSVE AcRDTHKQFK DATA SEQUENCE EScERVYQTA KcFSENADGQ FMWP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 T N 1.343 115.905 114.554 0.015 0.000 2.828 2 T HA 0.320 4.670 4.350 0.000 0.000 0.290 2 T C 0.807 175.541 174.700 0.057 0.000 1.019 2 T CA -0.368 61.744 62.100 0.020 0.000 1.031 2 T CB 1.041 69.919 68.868 0.017 0.000 1.001 2 T HN 0.855 nan 8.240 nan 0.000 0.531 3 M N 0.351 119.979 119.600 0.047 0.000 2.108 3 M HA -0.039 4.441 4.480 0.000 0.000 0.261 3 M C 2.265 178.642 176.300 0.128 0.000 1.066 3 M CA 1.852 57.208 55.300 0.093 0.000 1.107 3 M CB -0.983 31.649 32.600 0.054 0.000 1.356 3 M HN 0.933 nan 8.290 nan 0.000 0.406 4 E N -0.750 119.493 120.200 0.071 0.000 2.058 4 E HA -0.269 4.081 4.350 0.000 0.000 0.194 4 E C 2.014 178.642 176.600 0.047 0.000 0.997 4 E CA 1.731 58.161 56.400 0.050 0.000 0.801 4 E CB -0.095 29.622 29.700 0.028 0.000 0.746 4 E HN 0.689 nan 8.360 nan 0.000 0.450 5 Q N -0.598 119.235 119.800 0.055 0.000 2.124 5 Q HA -0.172 4.169 4.340 0.000 0.000 0.202 5 Q C 2.002 178.036 176.000 0.058 0.000 0.977 5 Q CA 1.393 57.221 55.803 0.043 0.000 0.850 5 Q CB -0.222 28.540 28.738 0.041 0.000 0.901 5 Q HN 0.318 nan 8.270 nan 0.000 0.429 6 F N 1.268 121.200 119.950 -0.030 0.000 2.075 6 F HA -0.208 4.319 4.527 0.000 0.000 0.297 6 F C 1.722 177.499 175.800 -0.039 0.000 1.113 6 F CA 1.343 59.320 58.000 -0.038 0.000 1.218 6 F CB -0.254 38.723 39.000 -0.039 0.000 0.984 6 F HN -0.042 nan 8.300 nan 0.000 0.472 7 L N -0.523 120.646 121.223 -0.090 0.000 2.042 7 L HA -0.255 4.085 4.340 0.000 0.000 0.210 7 L C 2.384 179.127 176.870 -0.213 0.000 1.076 7 L CA 1.930 56.657 54.840 -0.189 0.000 0.749 7 L CB -1.236 40.817 42.059 -0.010 0.000 0.893 7 L HN 0.147 nan 8.230 nan 0.000 0.432 8 T N -0.871 113.607 114.554 -0.126 0.000 2.821 8 T HA -0.159 4.191 4.350 0.000 0.000 0.267 8 T C 2.121 176.738 174.700 -0.138 0.000 1.046 8 T CA 1.489 63.527 62.100 -0.102 0.000 1.139 8 T CB -0.190 68.646 68.868 -0.052 0.000 0.871 8 T HN 0.568 nan 8.240 nan 0.000 0.454 9 S N 1.904 117.495 115.700 -0.181 0.000 2.399 9 S HA -0.054 4.416 4.470 0.000 0.000 0.231 9 S C 2.069 176.525 174.600 -0.241 0.000 1.022 9 S CA 0.808 58.898 58.200 -0.183 0.000 0.983 9 S CB -0.874 62.226 63.200 -0.167 0.000 0.803 9 S HN 0.474 nan 8.310 nan 0.000 0.480 10 L N 1.482 122.489 121.223 -0.361 0.000 2.013 10 L HA -0.163 4.177 4.340 0.000 0.000 0.212 10 L C 2.521 179.291 176.870 -0.165 0.000 1.073 10 L CA 1.856 56.502 54.840 -0.324 0.000 0.753 10 L CB -0.856 40.986 42.059 -0.360 0.000 0.890 10 L HN 0.291 nan 8.230 nan 0.000 0.432 11 D N -0.374 119.953 120.400 -0.122 0.000 2.144 11 D HA -0.155 4.485 4.640 0.000 0.000 0.200 11 D C 2.361 178.636 176.300 -0.041 0.000 0.978 11 D CA 1.250 55.214 54.000 -0.059 0.000 0.833 11 D CB -0.080 40.691 40.800 -0.049 0.000 0.961 11 D HN 0.341 nan 8.370 nan 0.000 0.470 12 M N -0.047 119.518 119.600 -0.059 0.000 2.175 12 M HA -0.067 4.413 4.480 0.000 0.000 0.264 12 M C 2.277 178.559 176.300 -0.031 0.000 1.063 12 M CA 0.933 56.210 55.300 -0.038 0.000 1.119 12 M CB -0.130 32.445 32.600 -0.042 0.000 1.377 12 M HN -0.021 nan 8.290 nan 0.000 0.415 13 I N -0.285 120.248 120.570 -0.062 0.000 2.202 13 I HA -0.299 3.872 4.170 0.000 0.000 0.242 13 I C 2.701 178.814 176.117 -0.006 0.000 1.091 13 I CA 1.257 62.519 61.300 -0.064 0.000 1.368 13 I CB -0.482 37.433 38.000 -0.141 0.000 1.058 13 I HN 0.284 nan 8.210 nan 0.000 0.410 14 R N 1.097 121.616 120.500 0.032 0.000 2.103 14 R HA -0.233 4.107 4.340 0.000 0.000 0.242 14 R C 2.486 178.886 176.300 0.166 0.000 1.142 14 R CA 2.197 58.403 56.100 0.176 0.000 0.960 14 R CB -0.325 30.071 30.300 0.159 0.000 0.858 14 R HN 0.489 nan 8.270 nan 0.000 0.439 15 S N -1.073 114.677 115.700 0.083 0.000 2.419 15 S HA -0.064 4.406 4.470 0.000 0.000 0.233 15 S C 1.887 176.533 174.600 0.075 0.000 1.016 15 S CA 1.065 59.305 58.200 0.068 0.000 0.974 15 S CB -0.243 62.976 63.200 0.032 0.000 0.786 15 S HN 0.532 nan 8.310 nan 0.000 0.492 16 G N -1.017 107.826 108.800 0.072 0.000 2.880 16 G HA2 0.118 4.078 3.960 0.000 0.000 0.209 16 G HA3 0.118 4.078 3.960 0.000 0.000 0.209 16 G C 1.078 176.040 174.900 0.102 0.000 1.157 16 G CA 0.657 45.795 45.100 0.062 0.000 0.779 16 G HN 0.615 nan 8.290 nan 0.000 0.539 17 c N -0.824 117.885 118.600 0.182 0.000 2.553 17 c HA 0.496 5.066 4.570 0.000 0.000 0.447 17 c C 3.198 177.589 174.090 0.502 0.000 1.351 17 c CA 0.546 57.063 56.329 0.313 0.000 2.354 17 c CB -0.115 42.535 42.510 0.234 0.000 2.905 17 c HN 0.465 nan 8.230 nan 0.000 0.554 18 A N 2.274 125.390 122.820 0.493 0.000 1.917 18 A HA -0.130 4.190 4.320 0.000 0.000 0.219 18 A C -0.226 177.500 177.584 0.237 0.000 1.182 18 A CA 2.140 54.398 52.037 0.368 0.000 0.633 18 A CB -1.901 17.189 19.000 0.151 0.000 0.819 18 A HN 0.505 nan 8.150 nan 0.000 0.448 19 P HA -0.099 nan 4.420 nan 0.000 0.225 19 P C 0.840 178.122 177.300 -0.031 0.000 1.148 19 P CA 1.093 64.222 63.100 0.048 0.000 0.779 19 P CB -0.045 31.672 31.700 0.027 0.000 0.780 20 K N -1.866 118.465 120.400 -0.115 0.000 2.432 20 K HA 0.069 4.389 4.320 0.000 0.000 0.196 20 K C 0.276 176.448 176.600 -0.712 0.000 1.038 20 K CA 0.567 56.565 56.287 -0.482 0.000 0.986 20 K CB -0.052 31.982 32.500 -0.776 0.000 0.782 20 K HN 0.224 nan 8.250 nan 0.000 0.485 21 F N 0.322 120.314 119.950 0.070 0.000 2.631 21 F HA 0.353 4.880 4.527 0.000 0.000 0.328 21 F C -0.151 175.662 175.800 0.021 0.000 1.067 21 F CA -1.284 56.749 58.000 0.055 0.000 0.969 21 F CB 1.246 40.300 39.000 0.091 0.000 1.332 21 F HN -0.485 nan 8.300 nan 0.000 0.490 22 K N 2.507 123.041 120.400 0.222 0.000 2.292 22 K HA 0.616 4.936 4.320 0.000 0.000 0.270 22 K C -1.366 175.282 176.600 0.080 0.000 1.062 22 K CA -0.194 56.157 56.287 0.106 0.000 0.916 22 K CB 0.872 33.416 32.500 0.072 0.000 1.166 22 K HN 0.424 nan 8.250 nan 0.000 0.458 23 L N 2.431 123.676 121.223 0.036 0.000 2.370 23 L HA 0.477 4.817 4.340 0.000 0.000 0.266 23 L C -0.382 176.464 176.870 -0.040 0.000 1.002 23 L CA -1.142 53.683 54.840 -0.026 0.000 0.818 23 L CB 2.105 44.105 42.059 -0.099 0.000 1.325 23 L HN 0.329 nan 8.230 nan 0.000 0.418 24 K N 0.462 120.830 120.400 -0.052 0.000 2.201 24 K HA 0.305 4.625 4.320 0.000 0.000 0.278 24 K C 0.511 177.065 176.600 -0.078 0.000 1.027 24 K CA -0.493 55.760 56.287 -0.057 0.000 0.909 24 K CB 1.841 34.307 32.500 -0.056 0.000 1.062 24 K HN 0.543 nan 8.250 nan 0.000 0.465 25 T N 1.919 116.432 114.554 -0.069 0.000 2.720 25 T HA -0.182 4.168 4.350 0.000 0.000 0.268 25 T C 1.665 176.313 174.700 -0.087 0.000 1.037 25 T CA 1.648 63.706 62.100 -0.071 0.000 1.144 25 T CB -0.069 68.767 68.868 -0.053 0.000 0.864 25 T HN 0.718 nan 8.240 nan 0.000 0.444 26 E N 1.731 121.869 120.200 -0.104 0.000 2.118 26 E HA -0.222 4.128 4.350 0.000 0.000 0.195 26 E C 1.371 177.842 176.600 -0.215 0.000 0.992 26 E CA 1.519 57.831 56.400 -0.146 0.000 0.804 26 E CB -0.459 29.145 29.700 -0.159 0.000 0.741 26 E HN 0.397 nan 8.360 nan 0.000 0.458 27 D N 1.303 121.583 120.400 -0.200 0.000 2.097 27 D HA -0.030 4.610 4.640 0.000 0.000 0.197 27 D C 2.346 178.614 176.300 -0.054 0.000 0.984 27 D CA 0.815 54.702 54.000 -0.188 0.000 0.826 27 D CB -0.324 40.479 40.800 0.006 0.000 0.973 27 D HN 0.192 nan 8.370 nan 0.000 0.460 28 L N 0.831 122.010 121.223 -0.073 0.000 2.046 28 L HA -0.177 4.163 4.340 0.000 0.000 0.208 28 L C 1.925 178.792 176.870 -0.005 0.000 1.077 28 L CA 1.060 55.870 54.840 -0.050 0.000 0.747 28 L CB -0.356 41.641 42.059 -0.102 0.000 0.896 28 L HN -0.049 nan 8.230 nan 0.000 0.432 29 D N 0.039 120.416 120.400 -0.038 0.000 2.123 29 D HA -0.166 4.475 4.640 0.000 0.000 0.196 29 D C 2.345 178.643 176.300 -0.004 0.000 0.992 29 D CA 1.189 55.177 54.000 -0.021 0.000 0.833 29 D CB -0.131 40.641 40.800 -0.047 0.000 0.954 29 D HN 0.264 nan 8.370 nan 0.000 0.455 30 R N 0.127 120.598 120.500 -0.047 0.000 2.073 30 R HA -0.004 4.336 4.340 0.000 0.000 0.234 30 R C 2.583 178.931 176.300 0.080 0.000 1.134 30 R CA 0.623 56.720 56.100 -0.006 0.000 0.952 30 R CB -0.380 29.833 30.300 -0.145 0.000 0.850 30 R HN 0.231 nan 8.270 nan 0.000 0.433 31 L N 0.285 121.529 121.223 0.036 0.000 2.083 31 L HA -0.148 4.192 4.340 0.000 0.000 0.209 31 L C 2.610 179.604 176.870 0.206 0.000 1.083 31 L CA 1.050 55.848 54.840 -0.070 0.000 0.752 31 L CB -0.416 41.540 42.059 -0.172 0.000 0.899 31 L HN 0.096 nan 8.230 nan 0.000 0.433 32 R N 1.129 121.735 120.500 0.176 0.000 2.127 32 R HA -0.136 4.204 4.340 0.000 0.000 0.238 32 R C 1.645 178.040 176.300 0.157 0.000 1.134 32 R CA 1.770 57.969 56.100 0.165 0.000 0.975 32 R CB -0.582 29.773 30.300 0.091 0.000 0.865 32 R HN 0.385 nan 8.270 nan 0.000 0.447 33 V N -2.873 117.139 119.914 0.163 0.000 3.342 33 V HA 0.456 4.577 4.120 0.000 0.000 0.322 33 V C 0.911 177.167 176.094 0.270 0.000 1.370 33 V CA 0.237 62.641 62.300 0.173 0.000 1.170 33 V CB -0.223 31.673 31.823 0.123 0.000 1.101 33 V HN 0.377 nan 8.190 nan 0.000 0.442 34 G N 0.846 109.887 108.800 0.401 0.000 2.160 34 G HA2 -0.283 3.677 3.960 0.000 0.000 0.251 34 G HA3 -0.283 3.677 3.960 0.000 0.000 0.251 34 G C -0.058 175.184 174.900 0.569 0.000 1.008 34 G CA 0.464 45.958 45.100 0.657 0.000 0.724 34 G HN 0.760 nan 8.290 nan 0.000 0.514 35 D N -0.297 120.342 120.400 0.399 0.000 2.479 35 D HA 0.491 5.131 4.640 0.000 0.000 0.218 35 D C 0.571 177.096 176.300 0.374 0.000 1.131 35 D CA -0.962 53.241 54.000 0.338 0.000 0.916 35 D CB -0.330 40.603 40.800 0.222 0.000 1.022 35 D HN 0.039 nan 8.370 nan 0.000 0.515 36 F N 1.672 121.702 119.950 0.135 0.000 2.645 36 F HA 0.236 4.764 4.527 0.000 0.000 0.300 36 F C 0.719 176.496 175.800 -0.039 0.000 1.115 36 F CA -0.442 57.547 58.000 -0.019 0.000 1.355 36 F CB -0.421 38.464 39.000 -0.192 0.000 1.026 36 F HN 0.228 nan 8.300 nan 0.000 0.536 37 N N 1.489 120.358 118.700 0.282 0.000 3.259 37 N HA 0.238 4.978 4.740 0.000 0.000 0.308 37 N C -0.966 174.727 175.510 0.306 0.000 1.334 37 N CA -0.047 53.132 53.050 0.215 0.000 1.202 37 N CB -0.227 38.368 38.487 0.180 0.000 1.485 37 N HN 0.216 nan 8.380 nan 0.000 0.549 38 F N -2.765 117.223 119.950 0.064 0.000 2.678 38 F HA 0.614 5.142 4.527 0.000 0.000 0.308 38 F C -3.148 172.660 175.800 0.013 0.000 1.118 38 F CA -2.818 55.196 58.000 0.023 0.000 0.959 38 F CB 0.553 39.550 39.000 -0.004 0.000 1.305 38 F HN -0.163 nan 8.300 nan 0.000 0.443 39 P HA 0.306 nan 4.420 nan 0.000 0.276 39 P C -2.642 174.549 177.300 -0.182 0.000 1.243 39 P CA -0.826 62.212 63.100 -0.104 0.000 0.768 39 P CB 0.436 32.125 31.700 -0.019 0.000 0.856 40 P HA 0.140 nan 4.420 nan 0.000 0.286 40 P C -0.344 176.792 177.300 -0.273 0.000 1.261 40 P CA -0.399 62.442 63.100 -0.431 0.000 0.821 40 P CB 1.016 32.172 31.700 -0.906 0.000 1.013 41 S N 0.894 116.492 115.700 -0.170 0.000 2.614 41 S HA 0.048 4.518 4.470 0.000 0.000 0.265 41 S C 1.389 175.893 174.600 -0.161 0.000 1.303 41 S CA -0.395 57.733 58.200 -0.121 0.000 1.000 41 S CB 0.818 63.984 63.200 -0.057 0.000 0.935 41 S HN 0.618 nan 8.310 nan 0.000 0.551 42 Q N 0.410 120.148 119.800 -0.104 0.000 2.096 42 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 42 Q C 1.107 177.058 176.000 -0.083 0.000 0.982 42 Q CA 2.238 57.987 55.803 -0.090 0.000 0.850 42 Q CB -0.426 28.295 28.738 -0.029 0.000 0.901 42 Q HN 0.892 nan 8.270 nan 0.000 0.422 43 D N 0.086 120.463 120.400 -0.038 0.000 2.123 43 D HA -0.183 4.457 4.640 0.000 0.000 0.196 43 D C 1.722 177.880 176.300 -0.237 0.000 0.992 43 D CA 1.022 55.004 54.000 -0.031 0.000 0.833 43 D CB -0.062 40.791 40.800 0.089 0.000 0.954 43 D HN 0.169 nan 8.370 nan 0.000 0.455 44 L N 0.062 121.188 121.223 -0.162 0.000 2.046 44 L HA -0.096 4.244 4.340 0.000 0.000 0.208 44 L C 1.983 178.779 176.870 -0.123 0.000 1.077 44 L CA 1.530 56.286 54.840 -0.139 0.000 0.747 44 L CB -0.306 41.681 42.059 -0.120 0.000 0.896 44 L HN 0.116 nan 8.230 nan 0.000 0.432 45 M N -2.170 117.301 119.600 -0.215 0.000 2.117 45 M HA -0.264 4.216 4.480 0.000 0.000 0.262 45 M C 2.366 178.605 176.300 -0.102 0.000 1.065 45 M CA 1.740 56.948 55.300 -0.153 0.000 1.114 45 M CB -0.770 31.684 32.600 -0.244 0.000 1.361 45 M HN 0.359 nan 8.290 nan 0.000 0.408 46 c N -0.727 117.753 118.600 -0.200 0.000 2.432 46 c HA -0.161 4.409 4.570 0.000 0.000 0.280 46 c C 2.656 176.462 174.090 -0.473 0.000 1.353 46 c CA 0.335 56.534 56.329 -0.216 0.000 1.766 46 c CB -1.240 41.243 42.510 -0.045 0.000 1.924 46 c HN 0.554 nan 8.230 nan 0.000 0.509 47 Y N 2.860 122.597 120.300 -0.938 0.000 2.165 47 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 47 Y C 2.721 178.610 175.900 -0.019 0.000 1.155 47 Y CA 2.378 60.114 58.100 -0.608 0.000 1.164 47 Y CB -0.731 37.468 38.460 -0.434 0.000 0.978 47 Y HN 0.437 nan 8.280 nan 0.000 0.513 48 T N -1.572 112.986 114.554 0.007 0.000 2.833 48 T HA -0.235 4.115 4.350 0.000 0.000 0.269 48 T C 1.956 176.763 174.700 0.177 0.000 1.054 48 T CA 1.664 63.868 62.100 0.173 0.000 1.135 48 T CB -0.510 68.394 68.868 0.060 0.000 0.869 48 T HN 0.462 nan 8.240 nan 0.000 0.466 49 K N 0.091 120.535 120.400 0.073 0.000 2.025 49 K HA -0.095 4.225 4.320 0.000 0.000 0.207 49 K C 2.691 179.350 176.600 0.098 0.000 1.049 49 K CA 1.337 57.681 56.287 0.096 0.000 0.933 49 K CB -0.806 31.742 32.500 0.082 0.000 0.714 49 K HN 0.455 nan 8.250 nan 0.000 0.438 50 c N 0.622 119.275 118.600 0.088 0.000 2.413 50 c HA -0.096 4.474 4.570 0.000 0.000 0.276 50 c C 2.513 176.615 174.090 0.020 0.000 1.236 50 c CA 1.058 57.453 56.329 0.111 0.000 1.735 50 c CB -0.767 41.897 42.510 0.257 0.000 2.031 50 c HN 0.413 nan 8.230 nan 0.000 0.474 51 V N 0.738 120.605 119.914 -0.077 0.000 2.343 51 V HA -0.155 3.965 4.120 0.000 0.000 0.247 51 V C 2.689 178.765 176.094 -0.030 0.000 1.051 51 V CA 2.525 64.747 62.300 -0.129 0.000 1.036 51 V CB -0.732 30.934 31.823 -0.261 0.000 0.654 51 V HN 0.642 nan 8.190 nan 0.000 0.451 52 S N -0.213 115.553 115.700 0.109 0.000 2.406 52 S HA -0.023 4.447 4.470 0.000 0.000 0.228 52 S C 1.879 176.540 174.600 0.102 0.000 1.020 52 S CA 1.111 59.408 58.200 0.162 0.000 0.965 52 S CB -0.253 63.109 63.200 0.270 0.000 0.798 52 S HN 0.447 nan 8.310 nan 0.000 0.488 53 L N 0.976 122.245 121.223 0.078 0.000 2.046 53 L HA -0.072 4.269 4.340 0.000 0.000 0.208 53 L C 2.555 179.444 176.870 0.031 0.000 1.077 53 L CA 1.191 56.063 54.840 0.054 0.000 0.747 53 L CB -0.403 41.690 42.059 0.057 0.000 0.896 53 L HN 0.374 nan 8.230 nan 0.000 0.432 54 M N -0.435 119.177 119.600 0.019 0.000 2.159 54 M HA -0.188 4.292 4.480 0.000 0.000 0.263 54 M C 2.183 178.482 176.300 -0.001 0.000 1.063 54 M CA 1.941 57.242 55.300 0.001 0.000 1.110 54 M CB -0.062 32.528 32.600 -0.017 0.000 1.374 54 M HN 0.257 nan 8.290 nan 0.000 0.411 55 A N -0.410 122.414 122.820 0.006 0.000 2.066 55 A HA 0.212 4.532 4.320 0.000 0.000 0.218 55 A C 1.706 179.305 177.584 0.024 0.000 1.157 55 A CA 1.101 53.150 52.037 0.020 0.000 0.670 55 A CB -0.900 18.124 19.000 0.041 0.000 0.804 55 A HN 0.816 nan 8.150 nan 0.000 0.453 56 G N -1.438 107.376 108.800 0.023 0.000 2.136 56 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 56 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 56 G C 0.874 175.772 174.900 -0.004 0.000 0.989 56 G CA 1.407 46.508 45.100 0.002 0.000 0.682 56 G HN 1.283 nan 8.290 nan 0.000 0.522 57 T N -2.736 111.844 114.554 0.043 0.000 3.081 57 T HA 0.481 4.831 4.350 0.000 0.000 0.255 57 T C 0.985 175.679 174.700 -0.009 0.000 1.113 57 T CA 1.135 63.250 62.100 0.025 0.000 1.082 57 T CB 0.419 69.427 68.868 0.233 0.000 0.939 57 T HN 1.745 nan 8.240 nan 0.000 0.506 58 V N -0.026 119.917 119.914 0.048 0.000 3.130 58 V HA 0.802 4.922 4.120 0.000 0.000 0.310 58 V C -1.101 174.998 176.094 0.009 0.000 1.158 58 V CA -1.559 60.763 62.300 0.037 0.000 1.029 58 V CB 1.886 33.775 31.823 0.109 0.000 1.057 58 V HN 0.400 nan 8.190 nan 0.000 0.436 59 N N 0.985 119.681 118.700 -0.007 0.000 2.538 59 N HA 0.395 5.136 4.740 0.000 0.000 0.292 59 N C 0.327 175.852 175.510 0.024 0.000 1.262 59 N CA -0.688 52.363 53.050 0.002 0.000 0.976 59 N CB 0.528 39.009 38.487 -0.009 0.000 1.161 59 N HN 0.712 nan 8.380 nan 0.000 0.598 60 K N -0.627 119.789 120.400 0.026 0.000 2.442 60 K HA 0.025 4.345 4.320 0.000 0.000 0.198 60 K C 0.699 177.325 176.600 0.044 0.000 1.042 60 K CA 0.811 57.121 56.287 0.039 0.000 0.958 60 K CB -0.027 32.494 32.500 0.035 0.000 0.766 60 K HN 0.470 nan 8.250 nan 0.000 0.474 61 K N -0.372 120.051 120.400 0.039 0.000 2.444 61 K HA 0.026 4.346 4.320 0.000 0.000 0.193 61 K C 0.738 177.372 176.600 0.056 0.000 1.024 61 K CA 0.473 56.788 56.287 0.048 0.000 1.077 61 K CB 0.588 33.116 32.500 0.047 0.000 0.833 61 K HN 0.290 nan 8.250 nan 0.000 0.517 62 G N 2.191 111.019 108.800 0.047 0.000 2.143 62 G HA2 -0.285 3.675 3.960 0.000 0.000 0.248 62 G HA3 -0.285 3.675 3.960 0.000 0.000 0.248 62 G C -0.501 174.408 174.900 0.016 0.000 0.991 62 G CA -0.006 45.125 45.100 0.051 0.000 0.689 62 G HN 0.412 nan 8.290 nan 0.000 0.522 63 E N -0.309 119.864 120.200 -0.044 0.000 2.257 63 E HA 0.425 4.775 4.350 0.000 0.000 0.278 63 E C -0.067 176.356 176.600 -0.295 0.000 1.049 63 E CA -0.806 55.436 56.400 -0.262 0.000 0.876 63 E CB 0.770 30.387 29.700 -0.139 0.000 1.035 63 E HN 0.253 nan 8.360 nan 0.000 0.419 64 F N 3.938 123.466 119.950 -0.702 0.000 2.456 64 F HA 0.117 4.644 4.527 0.000 0.000 0.358 64 F C 0.246 175.935 175.800 -0.184 0.000 1.095 64 F CA -0.514 57.315 58.000 -0.285 0.000 1.216 64 F CB 0.535 39.468 39.000 -0.112 0.000 1.125 64 F HN 0.282 nan 8.300 nan 0.000 0.549 65 N N 5.174 123.444 118.700 -0.718 0.000 2.699 65 N HA 0.301 5.041 4.740 0.000 0.000 0.232 65 N C 0.453 175.548 175.510 -0.691 0.000 1.027 65 N CA 0.294 53.044 53.050 -0.500 0.000 0.920 65 N CB 1.173 39.484 38.487 -0.293 0.000 1.148 65 N HN 0.802 nan 8.380 nan 0.000 0.509 66 A N 5.352 127.871 122.820 -0.502 0.000 1.865 66 A HA -0.018 4.302 4.320 0.000 0.000 0.217 66 A C -0.558 176.945 177.584 -0.136 0.000 1.191 66 A CA 1.313 53.197 52.037 -0.256 0.000 0.623 66 A CB -1.174 17.875 19.000 0.081 0.000 0.826 66 A HN 0.503 nan 8.150 nan 0.000 0.444 67 P HA -0.188 nan 4.420 nan 0.000 0.216 67 P C 1.566 178.819 177.300 -0.077 0.000 1.153 67 P CA 1.865 64.931 63.100 -0.058 0.000 0.858 67 P CB -0.032 31.642 31.700 -0.043 0.000 0.789 68 K N -0.304 120.024 120.400 -0.121 0.000 2.097 68 K HA -0.088 4.232 4.320 0.000 0.000 0.205 68 K C 2.004 178.544 176.600 -0.099 0.000 1.050 68 K CA 1.383 57.605 56.287 -0.107 0.000 0.938 68 K CB -0.700 31.727 32.500 -0.121 0.000 0.718 68 K HN -0.066 nan 8.250 nan 0.000 0.442 69 A N 1.403 124.130 122.820 -0.156 0.000 1.908 69 A HA -0.146 4.174 4.320 0.000 0.000 0.218 69 A C 2.122 179.707 177.584 0.001 0.000 1.181 69 A CA 1.486 53.484 52.037 -0.064 0.000 0.627 69 A CB -0.719 18.246 19.000 -0.058 0.000 0.818 69 A HN 0.344 nan 8.150 nan 0.000 0.445 70 L N -0.950 120.269 121.223 -0.007 0.000 2.046 70 L HA -0.211 4.129 4.340 0.000 0.000 0.208 70 L C 3.055 179.933 176.870 0.013 0.000 1.077 70 L CA 1.130 55.977 54.840 0.012 0.000 0.747 70 L CB -0.537 41.528 42.059 0.011 0.000 0.896 70 L HN 0.461 nan 8.230 nan 0.000 0.432 71 A N -1.161 121.659 122.820 -0.000 0.000 2.015 71 A HA -0.162 4.158 4.320 0.000 0.000 0.219 71 A C 2.188 179.792 177.584 0.033 0.000 1.163 71 A CA 1.030 53.072 52.037 0.009 0.000 0.646 71 A CB -0.201 18.789 19.000 -0.016 0.000 0.806 71 A HN 0.347 nan 8.150 nan 0.000 0.448 72 Q N -0.400 119.413 119.800 0.022 0.000 2.331 72 Q HA 0.116 4.456 4.340 0.000 0.000 0.203 72 Q C 1.996 178.073 176.000 0.127 0.000 0.944 72 Q CA 0.392 56.224 55.803 0.049 0.000 0.892 72 Q CB -0.385 28.360 28.738 0.012 0.000 0.983 72 Q HN 0.721 nan 8.270 nan 0.000 0.482 73 L N 0.893 122.165 121.223 0.082 0.000 2.034 73 L HA -0.244 4.096 4.340 0.000 0.000 0.217 73 L C -0.598 176.303 176.870 0.052 0.000 1.077 73 L CA 1.774 56.648 54.840 0.056 0.000 0.769 73 L CB -1.787 40.283 42.059 0.018 0.000 0.890 73 L HN 0.157 nan 8.230 nan 0.000 0.435 74 P HA -0.154 nan 4.420 nan 0.000 0.221 74 P C 0.669 177.877 177.300 -0.153 0.000 1.145 74 P CA 1.488 64.557 63.100 -0.052 0.000 0.795 74 P CB -0.062 31.593 31.700 -0.075 0.000 0.775 75 H N -2.683 116.390 119.070 0.004 0.000 2.529 75 H HA 0.259 4.815 4.556 0.000 0.000 0.277 75 H C 1.462 176.807 175.328 0.028 0.000 1.004 75 H CA 0.375 56.431 56.048 0.013 0.000 1.167 75 H CB -0.204 29.562 29.762 0.007 0.000 1.445 75 H HN 0.107 nan 8.280 nan 0.000 0.554 76 L N -0.814 120.482 121.223 0.122 0.000 2.694 76 L HA 0.235 4.575 4.340 0.000 0.000 0.228 76 L C 0.108 177.060 176.870 0.136 0.000 1.048 76 L CA -0.113 54.800 54.840 0.121 0.000 0.887 76 L CB 0.687 42.806 42.059 0.100 0.000 1.265 76 L HN 0.085 nan 8.230 nan 0.000 0.492 77 V N -3.420 116.493 119.914 -0.002 0.000 3.040 77 V HA 0.681 4.801 4.120 0.000 0.000 0.312 77 V C -2.846 173.129 176.094 -0.198 0.000 1.115 77 V CA -2.214 59.954 62.300 -0.220 0.000 0.998 77 V CB 1.970 33.606 31.823 -0.312 0.000 1.042 77 V HN -0.165 nan 8.190 nan 0.000 0.433 78 P HA 0.394 nan 4.420 nan 0.000 0.276 78 P C -2.443 174.767 177.300 -0.150 0.000 1.244 78 P CA -1.766 61.232 63.100 -0.170 0.000 0.801 78 P CB 0.491 32.096 31.700 -0.159 0.000 1.006 79 P HA -0.198 nan 4.420 nan 0.000 0.217 79 P C 1.201 178.452 177.300 -0.080 0.000 1.151 79 P CA 1.693 64.746 63.100 -0.078 0.000 0.849 79 P CB -0.119 31.547 31.700 -0.056 0.000 0.787 80 E N -1.601 118.547 120.200 -0.086 0.000 2.265 80 E HA -0.096 4.254 4.350 0.000 0.000 0.196 80 E C 1.630 178.174 176.600 -0.093 0.000 0.996 80 E CA 1.133 57.487 56.400 -0.076 0.000 0.832 80 E CB -0.557 29.103 29.700 -0.068 0.000 0.756 80 E HN 0.329 nan 8.360 nan 0.000 0.491 81 M N -0.847 118.667 119.600 -0.143 0.000 2.333 81 M HA 0.163 4.643 4.480 0.000 0.000 0.257 81 M C 1.159 177.388 176.300 -0.118 0.000 1.078 81 M CA -0.147 55.062 55.300 -0.152 0.000 1.005 81 M CB 0.435 32.864 32.600 -0.285 0.000 1.444 81 M HN 0.089 nan 8.290 nan 0.000 0.496 82 M N 0.493 120.034 119.600 -0.099 0.000 2.065 82 M HA -0.185 4.296 4.480 0.000 0.000 0.259 82 M C 2.041 178.308 176.300 -0.054 0.000 1.069 82 M CA 1.961 57.217 55.300 -0.073 0.000 1.110 82 M CB -0.970 31.595 32.600 -0.058 0.000 1.328 82 M HN 0.210 nan 8.290 nan 0.000 0.405 83 E N 0.426 120.599 120.200 -0.045 0.000 2.077 83 E HA -0.168 4.182 4.350 0.000 0.000 0.193 83 E C 2.016 178.595 176.600 -0.036 0.000 0.989 83 E CA 1.432 57.812 56.400 -0.034 0.000 0.800 83 E CB -0.410 29.274 29.700 -0.027 0.000 0.746 83 E HN 0.425 nan 8.360 nan 0.000 0.452 84 M N -0.366 119.213 119.600 -0.036 0.000 2.108 84 M HA -0.189 4.291 4.480 0.000 0.000 0.261 84 M C 2.013 178.281 176.300 -0.054 0.000 1.066 84 M CA 1.869 57.151 55.300 -0.031 0.000 1.107 84 M CB -0.082 32.514 32.600 -0.008 0.000 1.356 84 M HN 0.054 nan 8.290 nan 0.000 0.406 85 S N 0.380 116.041 115.700 -0.065 0.000 2.356 85 S HA -0.099 4.372 4.470 0.000 0.000 0.223 85 S C 1.775 176.310 174.600 -0.109 0.000 1.032 85 S CA 1.224 59.360 58.200 -0.107 0.000 1.005 85 S CB -0.355 62.792 63.200 -0.088 0.000 0.867 85 S HN 0.533 nan 8.310 nan 0.000 0.449 86 R N 1.176 121.640 120.500 -0.059 0.000 2.081 86 R HA -0.080 4.260 4.340 0.000 0.000 0.235 86 R C 2.461 178.744 176.300 -0.028 0.000 1.131 86 R CA 1.393 57.475 56.100 -0.030 0.000 0.960 86 R CB -0.246 30.044 30.300 -0.017 0.000 0.856 86 R HN 0.352 nan 8.270 nan 0.000 0.436 87 K N 0.367 120.745 120.400 -0.038 0.000 2.057 87 K HA -0.103 4.217 4.320 0.000 0.000 0.207 87 K C 1.993 178.567 176.600 -0.044 0.000 1.049 87 K CA 1.805 58.073 56.287 -0.031 0.000 0.931 87 K CB 0.038 32.519 32.500 -0.032 0.000 0.714 87 K HN -0.005 nan 8.250 nan 0.000 0.440 88 S N 0.363 116.004 115.700 -0.098 0.000 2.383 88 S HA -0.089 4.381 4.470 0.000 0.000 0.227 88 S C 1.927 176.472 174.600 -0.091 0.000 1.026 88 S CA 1.102 59.219 58.200 -0.138 0.000 0.981 88 S CB -0.107 62.905 63.200 -0.313 0.000 0.818 88 S HN 0.139 nan 8.310 nan 0.000 0.472 89 V N 1.850 121.704 119.914 -0.101 0.000 2.255 89 V HA -0.218 3.902 4.120 0.000 0.000 0.247 89 V C 2.594 178.801 176.094 0.189 0.000 1.051 89 V CA 2.242 64.621 62.300 0.133 0.000 1.018 89 V CB -0.679 31.249 31.823 0.175 0.000 0.641 89 V HN 0.423 nan 8.190 nan 0.000 0.445 90 E N 0.657 120.918 120.200 0.102 0.000 2.077 90 E HA -0.186 4.164 4.350 0.000 0.000 0.193 90 E C 2.041 178.686 176.600 0.075 0.000 0.989 90 E CA 1.753 58.208 56.400 0.091 0.000 0.800 90 E CB -0.509 29.221 29.700 0.049 0.000 0.746 90 E HN 0.533 nan 8.360 nan 0.000 0.452 91 A N -0.885 121.961 122.820 0.044 0.000 2.066 91 A HA -0.071 4.249 4.320 0.000 0.000 0.218 91 A C 2.002 179.601 177.584 0.024 0.000 1.157 91 A CA 1.232 53.282 52.037 0.023 0.000 0.670 91 A CB -0.254 18.743 19.000 -0.005 0.000 0.804 91 A HN 0.450 nan 8.150 nan 0.000 0.453 92 c N -0.705 117.929 118.600 0.056 0.000 3.243 92 c HA 0.199 4.769 4.570 0.000 0.000 0.286 92 c C 2.306 176.392 174.090 -0.008 0.000 1.373 92 c CA -0.084 56.242 56.329 -0.004 0.000 1.749 92 c CB -1.019 41.504 42.510 0.021 0.000 2.313 92 c HN 0.806 nan 8.230 nan 0.000 0.644 93 R N 1.142 121.733 120.500 0.152 0.000 2.152 93 R HA -0.081 4.259 4.340 0.000 0.000 0.232 93 R C 0.481 176.979 176.300 0.331 0.000 1.117 93 R CA 1.754 58.076 56.100 0.369 0.000 0.981 93 R CB -0.329 30.191 30.300 0.367 0.000 0.870 93 R HN 0.332 nan 8.270 nan 0.000 0.451 94 D N 0.090 120.569 120.400 0.131 0.000 2.369 94 D HA 0.054 4.695 4.640 0.000 0.000 0.211 94 D C 0.954 177.203 176.300 -0.085 0.000 1.077 94 D CA 0.339 54.340 54.000 0.002 0.000 0.842 94 D CB 0.578 41.364 40.800 -0.023 0.000 0.947 94 D HN 0.166 nan 8.370 nan 0.000 0.509 95 T N 0.382 114.930 114.554 -0.009 0.000 2.699 95 T HA -0.219 4.131 4.350 0.000 0.000 0.268 95 T C 1.742 176.499 174.700 0.094 0.000 1.036 95 T CA 1.751 63.857 62.100 0.011 0.000 1.147 95 T CB -0.428 68.407 68.868 -0.054 0.000 0.862 95 T HN 0.557 nan 8.240 nan 0.000 0.446 96 H N 1.042 120.165 119.070 0.089 0.000 2.489 96 H HA 0.114 4.670 4.556 0.000 0.000 0.295 96 H C 1.959 177.380 175.328 0.155 0.000 1.082 96 H CA 1.136 57.277 56.048 0.154 0.000 1.295 96 H CB -0.268 29.573 29.762 0.132 0.000 1.380 96 H HN 0.242 nan 8.280 nan 0.000 0.548 97 K N 0.309 120.446 120.400 -0.439 0.000 2.362 97 K HA -0.094 4.226 4.320 0.000 0.000 0.200 97 K C 1.792 178.283 176.600 -0.182 0.000 1.046 97 K CA 1.215 57.318 56.287 -0.308 0.000 0.952 97 K CB 0.062 32.367 32.500 -0.326 0.000 0.753 97 K HN 0.565 nan 8.250 nan 0.000 0.466 98 Q N -0.611 119.054 119.800 -0.224 0.000 2.451 98 Q HA 0.040 4.380 4.340 0.000 0.000 0.206 98 Q C -0.485 175.001 176.000 -0.856 0.000 0.947 98 Q CA 0.475 55.953 55.803 -0.541 0.000 0.937 98 Q CB 0.310 28.598 28.738 -0.751 0.000 1.025 98 Q HN 0.110 nan 8.270 nan 0.000 0.511 99 F N -1.606 118.336 119.950 -0.014 0.000 2.588 99 F HA 0.325 4.852 4.527 0.000 0.000 0.314 99 F C 0.770 176.587 175.800 0.027 0.000 1.069 99 F CA -0.930 57.075 58.000 0.008 0.000 0.931 99 F CB 1.659 40.669 39.000 0.016 0.000 1.260 99 F HN -0.390 nan 8.300 nan 0.000 0.465 100 K N -0.577 119.940 120.400 0.196 0.000 2.313 100 K HA 0.073 4.393 4.320 0.000 0.000 0.197 100 K C 0.346 177.020 176.600 0.123 0.000 1.061 100 K CA 0.160 56.522 56.287 0.126 0.000 0.980 100 K CB 0.400 32.946 32.500 0.077 0.000 0.888 100 K HN 0.396 nan 8.250 nan 0.000 0.502 101 E N 1.168 121.444 120.200 0.126 0.000 2.313 101 E HA 0.008 4.358 4.350 0.000 0.000 0.276 101 E C 0.575 177.225 176.600 0.083 0.000 1.031 101 E CA 0.066 56.518 56.400 0.087 0.000 0.857 101 E CB 1.470 31.209 29.700 0.066 0.000 1.040 101 E HN 0.172 nan 8.360 nan 0.000 0.408 102 S N 3.069 118.812 115.700 0.071 0.000 2.356 102 S HA -0.193 4.277 4.470 0.000 0.000 0.223 102 S C 1.992 176.623 174.600 0.051 0.000 1.032 102 S CA 1.410 59.651 58.200 0.068 0.000 1.005 102 S CB -0.601 62.638 63.200 0.066 0.000 0.867 102 S HN 0.684 nan 8.310 nan 0.000 0.449 103 c N 1.811 120.434 118.600 0.039 0.000 2.429 103 c HA 0.031 4.602 4.570 0.000 0.000 0.277 103 c C 2.861 176.944 174.090 -0.012 0.000 1.262 103 c CA 1.007 57.346 56.329 0.017 0.000 1.733 103 c CB -1.458 41.054 42.510 0.004 0.000 2.010 103 c HN 0.798 nan 8.230 nan 0.000 0.483 104 E N 0.699 120.875 120.200 -0.041 0.000 2.077 104 E HA -0.202 4.148 4.350 0.000 0.000 0.193 104 E C 2.346 178.826 176.600 -0.200 0.000 0.989 104 E CA 1.101 57.422 56.400 -0.131 0.000 0.800 104 E CB -0.093 29.524 29.700 -0.138 0.000 0.746 104 E HN 0.516 nan 8.360 nan 0.000 0.452 105 R N -0.177 120.289 120.500 -0.057 0.000 2.096 105 R HA -0.169 4.172 4.340 0.000 0.000 0.240 105 R C 2.424 178.691 176.300 -0.055 0.000 1.139 105 R CA 1.759 57.870 56.100 0.018 0.000 0.952 105 R CB -0.375 30.012 30.300 0.145 0.000 0.854 105 R HN 0.137 nan 8.270 nan 0.000 0.436 106 V N -0.154 119.740 119.914 -0.034 0.000 2.307 106 V HA -0.256 3.864 4.120 0.000 0.000 0.245 106 V C 1.920 177.906 176.094 -0.181 0.000 1.045 106 V CA 1.731 63.994 62.300 -0.061 0.000 1.024 106 V CB -0.681 31.160 31.823 0.029 0.000 0.651 106 V HN 0.314 nan 8.190 nan 0.000 0.449 107 Y N 1.135 121.293 120.300 -0.237 0.000 2.114 107 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 107 Y C 2.715 178.390 175.900 -0.375 0.000 1.165 107 Y CA 2.046 59.977 58.100 -0.281 0.000 1.148 107 Y CB -0.209 38.105 38.460 -0.242 0.000 0.972 107 Y HN 0.209 nan 8.280 nan 0.000 0.504 108 Q N -0.590 118.956 119.800 -0.425 0.000 2.167 108 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 108 Q C 2.222 177.883 176.000 -0.564 0.000 0.970 108 Q CA 1.910 57.394 55.803 -0.532 0.000 0.855 108 Q CB -0.660 27.682 28.738 -0.660 0.000 0.911 108 Q HN 0.516 nan 8.270 nan 0.000 0.438 109 T N 1.379 115.603 114.554 -0.551 0.000 2.708 109 T HA -0.107 4.243 4.350 0.000 0.000 0.266 109 T C 1.901 175.887 174.700 -1.190 0.000 1.037 109 T CA 1.457 63.102 62.100 -0.759 0.000 1.146 109 T CB -0.239 68.195 68.868 -0.723 0.000 0.865 109 T HN 0.407 nan 8.240 nan 0.000 0.435 110 A N 1.683 123.860 122.820 -1.072 0.000 1.902 110 A HA -0.143 4.177 4.320 0.000 0.000 0.217 110 A C 2.223 178.978 177.584 -1.382 0.000 1.181 110 A CA 2.057 53.410 52.037 -1.139 0.000 0.623 110 A CB -0.591 17.726 19.000 -1.139 0.000 0.818 110 A HN 0.498 nan 8.150 nan 0.000 0.443 111 K N -0.551 118.992 120.400 -1.429 0.000 2.032 111 K HA -0.219 4.101 4.320 0.000 0.000 0.209 111 K C 2.168 178.262 176.600 -0.843 0.000 1.048 111 K CA 1.723 57.216 56.287 -1.323 0.000 0.927 111 K CB -0.593 31.364 32.500 -0.906 0.000 0.712 111 K HN 0.529 nan 8.250 nan 0.000 0.441 112 c N 0.709 118.910 118.600 -0.666 0.000 2.413 112 c HA -0.140 4.430 4.570 0.000 0.000 0.276 112 c C 2.464 176.330 174.090 -0.373 0.000 1.236 112 c CA 0.597 56.667 56.329 -0.431 0.000 1.735 112 c CB -1.385 40.915 42.510 -0.351 0.000 2.031 112 c HN 0.552 nan 8.230 nan 0.000 0.474 113 F N 2.217 121.791 119.950 -0.626 0.000 2.126 113 F HA -0.102 4.425 4.527 0.000 0.000 0.299 113 F C 2.953 178.117 175.800 -1.060 0.000 1.096 113 F CA 1.835 59.406 58.000 -0.715 0.000 1.255 113 F CB -1.584 36.999 39.000 -0.696 0.000 0.997 113 F HN 0.459 nan 8.300 nan 0.000 0.479 114 S N -0.398 114.659 115.700 -1.073 0.000 2.402 114 S HA -0.176 4.294 4.470 0.000 0.000 0.229 114 S C 1.701 176.059 174.600 -0.403 0.000 1.021 114 S CA 1.387 59.035 58.200 -0.920 0.000 0.974 114 S CB -0.558 62.237 63.200 -0.676 0.000 0.800 114 S HN 0.536 nan 8.310 nan 0.000 0.484 115 E N 1.065 121.056 120.200 -0.349 0.000 2.170 115 E HA 0.039 4.389 4.350 0.000 0.000 0.191 115 E C 1.984 178.495 176.600 -0.148 0.000 0.981 115 E CA 0.522 56.810 56.400 -0.188 0.000 0.830 115 E CB -0.158 29.440 29.700 -0.171 0.000 0.775 115 E HN 0.643 nan 8.360 nan 0.000 0.470 116 N N 1.275 119.868 118.700 -0.179 0.000 2.424 116 N HA -0.017 4.723 4.740 0.000 0.000 0.178 116 N C 0.083 175.530 175.510 -0.106 0.000 1.060 116 N CA 0.093 53.073 53.050 -0.118 0.000 0.901 116 N CB 0.273 38.700 38.487 -0.099 0.000 0.979 116 N HN -0.056 nan 8.380 nan 0.000 0.451 117 A N 1.931 124.662 122.820 -0.148 0.000 2.545 117 A HA -0.036 4.284 4.320 0.000 0.000 0.253 117 A C 0.385 177.959 177.584 -0.018 0.000 1.074 117 A CA 0.095 52.086 52.037 -0.076 0.000 0.760 117 A CB -0.016 18.957 19.000 -0.045 0.000 1.005 117 A HN 0.491 nan 8.150 nan 0.000 0.506 118 D N 1.673 122.071 120.400 -0.004 0.000 2.325 118 D HA 0.362 5.002 4.640 0.000 0.000 0.225 118 D C 0.579 176.893 176.300 0.025 0.000 1.096 118 D CA 0.654 54.657 54.000 0.006 0.000 0.844 118 D CB 0.043 40.841 40.800 -0.003 0.000 0.925 118 D HN 0.622 nan 8.370 nan 0.000 0.513 119 G N -0.926 107.903 108.800 0.049 0.000 2.782 119 G HA2 0.344 4.304 3.960 0.000 0.000 0.304 119 G HA3 0.344 4.304 3.960 0.000 0.000 0.304 119 G C -1.281 173.687 174.900 0.113 0.000 1.315 119 G CA -0.973 44.166 45.100 0.065 0.000 0.791 119 G HN 0.066 nan 8.290 nan 0.000 0.519 120 Q N -0.310 119.562 119.800 0.119 0.000 2.337 120 Q HA 0.385 4.726 4.340 0.000 0.000 0.270 120 Q C -1.270 174.882 176.000 0.253 0.000 1.002 120 Q CA 0.253 56.156 55.803 0.166 0.000 0.888 120 Q CB 1.473 30.287 28.738 0.126 0.000 1.222 120 Q HN 0.380 nan 8.270 nan 0.000 0.400 121 F N 2.776 122.806 119.950 0.133 0.000 2.495 121 F HA 0.546 5.073 4.527 0.000 0.000 0.327 121 F C -0.927 175.029 175.800 0.261 0.000 1.103 121 F CA -0.880 57.229 58.000 0.182 0.000 0.949 121 F CB 1.156 40.261 39.000 0.174 0.000 1.142 121 F HN 0.412 nan 8.300 nan 0.000 0.457 122 M N 6.297 125.661 119.600 -0.393 0.000 2.326 122 M HA 0.227 4.707 4.480 0.000 0.000 0.306 122 M C -1.531 174.615 176.300 -0.257 0.000 1.054 122 M CA -0.473 54.735 55.300 -0.152 0.000 0.922 122 M CB 2.373 34.998 32.600 0.043 0.000 1.632 122 M HN 0.621 nan 8.290 nan 0.000 0.436 123 W N 4.682 125.886 121.300 -0.160 0.000 2.606 123 W HA 0.493 5.153 4.660 0.000 0.000 0.332 123 W C -2.848 173.683 176.519 0.019 0.000 1.052 123 W CA -1.639 55.694 57.345 -0.019 0.000 1.223 123 W CB 1.866 31.468 29.460 0.236 0.000 1.383 123 W HN 0.357 nan 8.180 nan 0.000 0.524 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.965 63.100 -0.224 0.000 0.800 124 P CB 0.000 31.461 31.700 -0.398 0.000 0.726