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 3i56_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 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 K N 1.505 121.905 120.400 -0.000 0.000 2.356 2 K HA 0.235 4.555 4.320 0.000 0.000 0.195 2 K C 0.041 176.641 176.600 -0.000 0.000 1.037 2 K CA -0.076 56.211 56.287 -0.000 0.000 1.014 2 K CB -0.058 32.442 32.500 0.000 0.000 0.815 2 K HN 0.589 nan 8.250 nan 0.000 0.507 3 Q N 1.981 121.781 119.800 -0.000 0.000 2.293 3 Q HA 0.095 4.435 4.340 0.000 0.000 0.263 3 Q C -2.069 173.930 176.000 -0.001 0.000 1.002 3 Q CA -1.826 53.977 55.803 -0.000 0.000 0.910 3 Q CB 1.148 29.886 28.738 -0.000 0.000 1.185 3 Q HN 0.006 nan 8.270 nan 0.000 0.401 4 P HA -0.210 nan 4.420 nan 0.000 0.216 4 P C 0.364 177.663 177.300 -0.001 0.000 1.150 4 P CA 1.209 64.309 63.100 -0.001 0.000 0.843 4 P CB 0.340 32.040 31.700 -0.000 0.000 0.787 5 D N -0.731 119.668 120.400 -0.001 0.000 2.117 5 D HA -0.136 4.504 4.640 0.000 0.000 0.197 5 D C 1.805 178.104 176.300 -0.002 0.000 0.987 5 D CA 1.179 55.178 54.000 -0.001 0.000 0.829 5 D CB -0.346 40.454 40.800 -0.001 0.000 0.961 5 D HN 0.194 nan 8.370 nan 0.000 0.460 6 K N 0.034 120.433 120.400 -0.002 0.000 2.155 6 K HA -0.035 4.285 4.320 0.000 0.000 0.203 6 K C 2.087 178.685 176.600 -0.003 0.000 1.052 6 K CA 0.525 56.811 56.287 -0.002 0.000 0.948 6 K CB 0.130 32.629 32.500 -0.001 0.000 0.728 6 K HN 0.128 nan 8.250 nan 0.000 0.448 7 Q N 0.662 120.460 119.800 -0.003 0.000 2.046 7 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 7 Q C 2.049 178.046 176.000 -0.005 0.000 0.975 7 Q CA 1.379 57.180 55.803 -0.004 0.000 0.836 7 Q CB -0.069 28.667 28.738 -0.003 0.000 0.896 7 Q HN 0.295 nan 8.270 nan 0.000 0.428 8 R N 0.586 121.084 120.500 -0.004 0.000 2.115 8 R HA -0.073 4.267 4.340 0.000 0.000 0.230 8 R C 2.328 178.625 176.300 -0.006 0.000 1.111 8 R CA 1.067 57.164 56.100 -0.005 0.000 0.976 8 R CB -0.133 30.165 30.300 -0.003 0.000 0.870 8 R HN 0.150 nan 8.270 nan 0.000 0.445 9 K N 1.120 121.517 120.400 -0.005 0.000 2.026 9 K HA -0.142 4.178 4.320 0.000 0.000 0.208 9 K C 2.151 178.747 176.600 -0.007 0.000 1.048 9 K CA 1.984 58.268 56.287 -0.005 0.000 0.929 9 K CB -0.057 32.441 32.500 -0.003 0.000 0.713 9 K HN 0.157 nan 8.250 nan 0.000 0.439 10 S N 0.219 115.914 115.700 -0.008 0.000 2.399 10 S HA -0.174 4.296 4.470 0.000 0.000 0.231 10 S C 1.920 176.510 174.600 -0.017 0.000 1.022 10 S CA 1.043 59.236 58.200 -0.011 0.000 0.983 10 S CB -0.241 62.953 63.200 -0.011 0.000 0.803 10 S HN 0.444 nan 8.310 nan 0.000 0.480 11 Q N 0.490 120.281 119.800 -0.016 0.000 2.137 11 Q HA 0.172 4.512 4.340 0.000 0.000 0.198 11 Q C 2.452 178.441 176.000 -0.020 0.000 0.960 11 Q CA 0.734 56.525 55.803 -0.019 0.000 0.847 11 Q CB -0.057 28.672 28.738 -0.015 0.000 0.915 11 Q HN 0.542 nan 8.270 nan 0.000 0.448 12 R N 0.141 120.633 120.500 -0.014 0.000 2.200 12 R HA 0.076 4.416 4.340 0.000 0.000 0.208 12 R C 1.318 177.610 176.300 -0.013 0.000 1.033 12 R CA 0.579 56.671 56.100 -0.013 0.000 1.000 12 R CB 0.277 30.572 30.300 -0.008 0.000 0.906 12 R HN 0.052 nan 8.270 nan 0.000 0.462 13 R N 0.173 120.665 120.500 -0.013 0.000 2.468 13 R HA 0.272 4.612 4.340 0.000 0.000 0.280 13 R C -0.207 176.085 176.300 -0.013 0.000 0.963 13 R CA -0.247 55.847 56.100 -0.010 0.000 1.083 13 R CB 1.165 31.462 30.300 -0.006 0.000 1.200 13 R HN -0.013 nan 8.270 nan 0.000 0.541 14 A N 2.866 125.672 122.820 -0.024 0.000 2.492 14 A HA 0.262 4.582 4.320 0.000 0.000 0.254 14 A C -2.143 175.420 177.584 -0.034 0.000 1.091 14 A CA -1.074 50.941 52.037 -0.038 0.000 0.768 14 A CB -0.016 18.948 19.000 -0.060 0.000 1.028 14 A HN -0.040 nan 8.150 nan 0.000 0.498 15 P HA 0.080 nan 4.420 nan 0.000 0.269 15 P C 1.137 178.451 177.300 0.024 0.000 1.215 15 P CA -0.348 62.779 63.100 0.046 0.000 0.780 15 P CB 0.446 32.240 31.700 0.157 0.000 0.898 16 L N 1.566 122.807 121.223 0.031 0.000 2.054 16 L HA -0.318 4.022 4.340 0.000 0.000 0.220 16 L C 2.525 179.322 176.870 -0.121 0.000 1.081 16 L CA 1.944 56.759 54.840 -0.042 0.000 0.780 16 L CB -0.913 41.131 42.059 -0.026 0.000 0.893 16 L HN 0.684 nan 8.230 nan 0.000 0.438 17 H N -0.713 118.281 119.070 -0.127 0.000 2.462 17 H HA -0.081 4.475 4.556 0.000 0.000 0.292 17 H C 1.509 176.826 175.328 -0.019 0.000 1.049 17 H CA 1.245 57.255 56.048 -0.064 0.000 1.334 17 H CB -0.346 29.448 29.762 0.054 0.000 1.404 17 H HN 0.490 nan 8.280 nan 0.000 0.544 18 E N 0.600 120.440 120.200 -0.599 0.000 2.489 18 E HA 0.073 4.423 4.350 0.000 0.000 0.193 18 E C 1.574 178.053 176.600 -0.202 0.000 1.057 18 E CA -0.216 55.927 56.400 -0.428 0.000 0.866 18 E CB 0.295 29.744 29.700 -0.419 0.000 0.916 18 E HN 0.452 nan 8.360 nan 0.000 0.500 19 R N -0.360 120.015 120.500 -0.207 0.000 2.317 19 R HA 0.059 4.399 4.340 0.000 0.000 0.208 19 R C 1.454 177.682 176.300 -0.119 0.000 0.914 19 R CA 0.057 56.066 56.100 -0.151 0.000 1.060 19 R CB 0.201 30.409 30.300 -0.153 0.000 1.015 19 R HN 0.213 nan 8.270 nan 0.000 0.498 20 H N 1.911 120.952 119.070 -0.047 0.000 2.357 20 H HA -0.097 4.459 4.556 0.000 0.000 0.301 20 H C 1.759 177.067 175.328 -0.033 0.000 1.082 20 H CA 1.395 57.425 56.048 -0.031 0.000 1.342 20 H CB 0.214 29.962 29.762 -0.024 0.000 1.389 20 H HN 0.240 nan 8.280 nan 0.000 0.511 21 K N 0.878 121.325 120.400 0.078 0.000 2.362 21 K HA -0.103 4.217 4.320 0.000 0.000 0.200 21 K C 1.582 178.190 176.600 0.014 0.000 1.046 21 K CA 1.084 57.389 56.287 0.030 0.000 0.952 21 K CB -0.038 32.464 32.500 0.004 0.000 0.753 21 K HN 0.325 nan 8.250 nan 0.000 0.466 22 Q N 1.062 120.866 119.800 0.007 0.000 2.389 22 Q HA 0.003 4.343 4.340 0.000 0.000 0.204 22 Q C 1.020 177.026 176.000 0.010 0.000 0.944 22 Q CA 0.806 56.609 55.803 -0.000 0.000 0.908 22 Q CB 0.571 29.301 28.738 -0.014 0.000 1.002 22 Q HN 0.313 nan 8.270 nan 0.000 0.493 23 V N -0.979 118.949 119.914 0.024 0.000 3.063 23 V HA 0.311 4.431 4.120 0.000 0.000 0.379 23 V C 0.007 176.117 176.094 0.026 0.000 1.310 23 V CA -0.368 61.950 62.300 0.029 0.000 1.333 23 V CB -0.522 31.325 31.823 0.040 0.000 1.331 23 V HN 0.078 nan 8.190 nan 0.000 0.527 24 R N 1.447 121.958 120.500 0.018 0.000 2.368 24 R HA 0.842 5.182 4.340 0.000 0.000 0.302 24 R C -0.129 176.176 176.300 0.008 0.000 1.002 24 R CA 0.203 56.309 56.100 0.010 0.000 0.929 24 R CB 1.955 32.259 30.300 0.007 0.000 1.073 24 R HN 0.564 nan 8.270 nan 0.000 0.464 25 A N 1.483 124.305 122.820 0.005 0.000 2.454 25 A HA 0.405 4.725 4.320 0.000 0.000 0.302 25 A C -0.408 177.179 177.584 0.006 0.000 1.079 25 A CA -0.618 51.423 52.037 0.007 0.000 0.731 25 A CB 1.892 20.897 19.000 0.008 0.000 1.299 25 A HN 0.566 nan 8.150 nan 0.000 0.413 26 T N 1.394 115.954 114.554 0.010 0.000 2.930 26 T HA 0.433 4.783 4.350 0.000 0.000 0.306 26 T C 0.016 174.726 174.700 0.016 0.000 1.045 26 T CA 0.207 62.314 62.100 0.013 0.000 1.134 26 T CB -0.573 68.304 68.868 0.014 0.000 0.961 26 T HN 0.403 nan 8.240 nan 0.000 0.545 27 L N 4.083 125.319 121.223 0.021 0.000 2.399 27 L HA 0.406 4.746 4.340 0.000 0.000 0.266 27 L C 1.187 178.077 176.870 0.034 0.000 1.114 27 L CA -0.843 54.015 54.840 0.031 0.000 0.804 27 L CB 1.403 43.489 42.059 0.045 0.000 1.146 27 L HN 0.801 nan 8.230 nan 0.000 0.451 28 S N 1.059 116.782 115.700 0.037 0.000 2.606 28 S HA 0.231 4.701 4.470 0.000 0.000 0.257 28 S C 1.149 175.770 174.600 0.034 0.000 1.327 28 S CA -0.120 58.100 58.200 0.032 0.000 0.984 28 S CB 1.121 64.340 63.200 0.032 0.000 0.941 28 S HN 0.705 nan 8.310 nan 0.000 0.576 29 A N 0.840 123.675 122.820 0.025 0.000 1.908 29 A HA -0.133 4.187 4.320 0.000 0.000 0.218 29 A C 1.837 179.434 177.584 0.020 0.000 1.181 29 A CA 1.836 53.885 52.037 0.021 0.000 0.627 29 A CB -1.207 17.802 19.000 0.014 0.000 0.818 29 A HN 0.883 nan 8.150 nan 0.000 0.445 30 D N -0.068 120.344 120.400 0.020 0.000 2.117 30 D HA -0.108 4.532 4.640 0.000 0.000 0.197 30 D C 1.912 178.224 176.300 0.020 0.000 0.987 30 D CA 1.131 55.139 54.000 0.013 0.000 0.829 30 D CB -0.289 40.519 40.800 0.013 0.000 0.961 30 D HN 0.472 nan 8.370 nan 0.000 0.460 31 L N 0.280 121.538 121.223 0.059 0.000 2.179 31 L HA -0.016 4.324 4.340 0.000 0.000 0.208 31 L C 2.552 179.511 176.870 0.148 0.000 1.096 31 L CA 0.643 55.562 54.840 0.132 0.000 0.779 31 L CB -0.086 42.069 42.059 0.161 0.000 0.922 31 L HN -0.107 nan 8.230 nan 0.000 0.443 32 R N -0.166 120.386 120.500 0.086 0.000 2.115 32 R HA -0.180 4.160 4.340 0.000 0.000 0.230 32 R C 2.138 178.466 176.300 0.047 0.000 1.111 32 R CA 1.209 57.353 56.100 0.074 0.000 0.976 32 R CB -0.102 30.225 30.300 0.046 0.000 0.870 32 R HN 0.222 nan 8.270 nan 0.000 0.445 33 E N 1.188 121.397 120.200 0.016 0.000 2.107 33 E HA -0.167 4.183 4.350 0.000 0.000 0.191 33 E C 1.688 178.250 176.600 -0.063 0.000 0.982 33 E CA 1.280 57.670 56.400 -0.017 0.000 0.809 33 E CB 0.086 29.774 29.700 -0.021 0.000 0.756 33 E HN 0.251 nan 8.360 nan 0.000 0.459 34 E N -1.541 118.591 120.200 -0.114 0.000 2.107 34 E HA -0.130 4.220 4.350 0.000 0.000 0.191 34 E C 0.931 177.249 176.600 -0.471 0.000 0.982 34 E CA 0.896 57.099 56.400 -0.328 0.000 0.809 34 E CB 0.066 29.486 29.700 -0.467 0.000 0.756 34 E HN 0.437 nan 8.360 nan 0.000 0.459 35 Y N -1.632 118.667 120.300 -0.001 0.000 2.430 35 Y HA 0.289 4.839 4.550 0.000 0.000 0.248 35 Y C 1.151 177.050 175.900 -0.002 0.000 1.108 35 Y CA 0.168 58.267 58.100 -0.002 0.000 1.264 35 Y CB 1.592 40.050 38.460 -0.003 0.000 1.172 35 Y HN 0.100 nan 8.280 nan 0.000 0.520 36 G N 1.306 110.175 108.800 0.116 0.000 2.225 36 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 36 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 36 G C -0.311 174.631 174.900 0.070 0.000 1.060 36 G CA 0.008 45.150 45.100 0.071 0.000 0.833 36 G HN 0.385 nan 8.290 nan 0.000 0.498 37 Q N -2.048 117.802 119.800 0.083 0.000 2.421 37 Q HA 0.605 4.945 4.340 0.000 0.000 0.280 37 Q C 0.982 177.011 176.000 0.047 0.000 1.085 37 Q CA -0.987 54.849 55.803 0.055 0.000 0.807 37 Q CB 1.602 30.368 28.738 0.046 0.000 1.405 37 Q HN 0.202 nan 8.270 nan 0.000 0.419 38 R N 0.891 121.409 120.500 0.029 0.000 2.112 38 R HA 0.086 4.426 4.340 0.000 0.000 0.216 38 R C 0.143 176.455 176.300 0.020 0.000 1.080 38 R CA 1.060 57.175 56.100 0.025 0.000 0.996 38 R CB 0.454 30.764 30.300 0.018 0.000 0.902 38 R HN 0.677 nan 8.270 nan 0.000 0.449 39 N N -0.933 117.774 118.700 0.012 0.000 2.629 39 N HA 0.372 5.112 4.740 0.000 0.000 0.279 39 N C -1.668 173.835 175.510 -0.011 0.000 1.344 39 N CA -0.802 52.251 53.050 0.004 0.000 0.789 39 N CB 2.349 40.838 38.487 0.004 0.000 1.508 39 N HN -0.088 nan 8.380 nan 0.000 0.516 40 V N -0.340 119.563 119.914 -0.019 0.000 3.120 40 V HA 0.350 4.470 4.120 0.000 0.000 0.303 40 V C -0.987 175.087 176.094 -0.032 0.000 1.238 40 V CA -0.896 61.379 62.300 -0.041 0.000 1.008 40 V CB 2.360 34.142 31.823 -0.069 0.000 1.064 40 V HN 0.717 nan 8.190 nan 0.000 0.434 41 R N 3.480 123.955 120.500 -0.042 0.000 2.351 41 R HA 0.286 4.627 4.340 0.000 0.000 0.318 41 R C -0.836 175.447 176.300 -0.028 0.000 1.055 41 R CA 0.032 56.116 56.100 -0.026 0.000 0.968 41 R CB 0.469 30.738 30.300 -0.052 0.000 0.974 41 R HN 0.597 nan 8.270 nan 0.000 0.439 42 V N 6.115 126.025 119.914 -0.007 0.000 2.599 42 V HA 0.004 4.124 4.120 0.000 0.000 0.300 42 V C 0.935 177.025 176.094 -0.007 0.000 1.034 42 V CA 0.298 62.594 62.300 -0.008 0.000 1.115 42 V CB 0.343 32.169 31.823 0.004 0.000 0.934 42 V HN 0.709 nan 8.190 nan 0.000 0.485 43 N N 2.631 121.320 118.700 -0.018 0.000 2.362 43 N HA 0.469 5.209 4.740 0.000 0.000 0.299 43 N C 0.558 176.060 175.510 -0.014 0.000 1.170 43 N CA -0.326 52.713 53.050 -0.018 0.000 0.825 43 N CB 2.129 40.597 38.487 -0.032 0.000 1.299 43 N HN 0.691 nan 8.380 nan 0.000 0.502 44 A N 0.354 123.166 122.820 -0.014 0.000 2.215 44 A HA 0.146 4.466 4.320 0.000 0.000 0.208 44 A C 1.277 178.854 177.584 -0.012 0.000 1.296 44 A CA 0.976 53.004 52.037 -0.015 0.000 0.918 44 A CB -0.821 18.166 19.000 -0.022 0.000 0.806 44 A HN 0.757 nan 8.150 nan 0.000 0.490 45 G N -1.356 107.436 108.800 -0.013 0.000 2.695 45 G HA2 0.186 4.146 3.960 0.000 0.000 0.205 45 G HA3 0.186 4.146 3.960 0.000 0.000 0.205 45 G C -0.248 174.647 174.900 -0.008 0.000 1.068 45 G CA -0.129 44.965 45.100 -0.010 0.000 0.842 45 G HN 0.371 nan 8.290 nan 0.000 0.628 46 D N 1.829 122.223 120.400 -0.010 0.000 2.443 46 D HA 0.320 4.960 4.640 0.000 0.000 0.239 46 D C 0.177 176.477 176.300 -0.000 0.000 1.136 46 D CA 0.741 54.736 54.000 -0.008 0.000 0.879 46 D CB 1.078 41.870 40.800 -0.013 0.000 1.195 46 D HN -0.071 nan 8.370 nan 0.000 0.443 47 T N 1.051 115.608 114.554 0.004 0.000 2.837 47 T HA 0.499 4.849 4.350 0.000 0.000 0.285 47 T C -0.014 174.692 174.700 0.010 0.000 0.984 47 T CA -0.570 61.535 62.100 0.008 0.000 1.049 47 T CB 1.279 70.154 68.868 0.012 0.000 0.947 47 T HN 0.008 nan 8.240 nan 0.000 0.472 48 V N 3.001 122.922 119.914 0.010 0.000 2.925 48 V HA 0.490 4.610 4.120 0.000 0.000 0.311 48 V C -0.744 175.360 176.094 0.016 0.000 1.104 48 V CA -1.052 61.255 62.300 0.012 0.000 0.954 48 V CB 2.380 34.209 31.823 0.009 0.000 1.022 48 V HN 1.016 nan 8.190 nan 0.000 0.427 49 E N 3.236 123.448 120.200 0.020 0.000 2.183 49 E HA 0.703 5.053 4.350 0.000 0.000 0.271 49 E C -1.357 175.260 176.600 0.029 0.000 0.919 49 E CA -0.788 55.627 56.400 0.026 0.000 0.781 49 E CB 2.087 31.802 29.700 0.026 0.000 1.140 49 E HN 0.304 nan 8.360 nan 0.000 0.402 50 V N 4.763 124.701 119.914 0.040 0.000 2.488 50 V HA 0.055 4.175 4.120 0.000 0.000 0.277 50 V C 0.846 176.969 176.094 0.048 0.000 1.046 50 V CA -0.226 62.105 62.300 0.050 0.000 0.986 50 V CB 0.579 32.452 31.823 0.083 0.000 0.989 50 V HN 0.817 nan 8.190 nan 0.000 0.475 51 L N 3.398 124.645 121.223 0.040 0.000 2.515 51 L HA 0.244 4.584 4.340 0.000 0.000 0.223 51 L C 2.081 178.970 176.870 0.032 0.000 1.079 51 L CA 0.263 55.122 54.840 0.032 0.000 0.857 51 L CB -0.024 42.050 42.059 0.025 0.000 1.050 51 L HN 0.578 nan 8.230 nan 0.000 0.476 52 R N -0.221 120.302 120.500 0.039 0.000 2.243 52 R HA 0.270 4.610 4.340 0.000 0.000 0.193 52 R C 1.178 177.503 176.300 0.042 0.000 0.933 52 R CA 0.680 56.800 56.100 0.035 0.000 1.105 52 R CB -0.489 29.828 30.300 0.029 0.000 1.169 52 R HN 0.179 nan 8.270 nan 0.000 0.599 53 G N 1.301 110.143 108.800 0.070 0.000 2.418 53 G HA2 -0.118 3.842 3.960 0.000 0.000 0.276 53 G HA3 -0.118 3.842 3.960 0.000 0.000 0.276 53 G C 0.349 175.276 174.900 0.044 0.000 1.442 53 G CA 0.008 45.161 45.100 0.088 0.000 1.066 53 G HN 0.057 nan 8.290 nan 0.000 0.553 54 D N -0.822 119.582 120.400 0.007 0.000 2.224 54 D HA -0.021 4.619 4.640 0.000 0.000 0.205 54 D C 1.791 177.904 176.300 -0.312 0.000 0.965 54 D CA 0.750 54.634 54.000 -0.193 0.000 0.852 54 D CB -0.016 40.576 40.800 -0.346 0.000 0.947 54 D HN 0.261 nan 8.370 nan 0.000 0.494 55 F N 1.037 120.982 119.950 -0.008 0.000 2.693 55 F HA 0.276 4.803 4.527 0.000 0.000 0.303 55 F C 1.162 176.960 175.800 -0.004 0.000 1.143 55 F CA -0.522 57.474 58.000 -0.007 0.000 1.389 55 F CB -0.252 38.742 39.000 -0.010 0.000 1.060 55 F HN -0.236 nan 8.300 nan 0.000 0.535 56 A N 0.191 123.071 122.820 0.100 0.000 2.511 56 A HA 0.423 4.743 4.320 0.000 0.000 0.242 56 A C 1.537 179.151 177.584 0.051 0.000 1.069 56 A CA 0.840 52.917 52.037 0.067 0.000 0.763 56 A CB -0.481 18.539 19.000 0.034 0.000 1.001 56 A HN 0.863 nan 8.150 nan 0.000 0.498 57 G N 1.102 109.932 108.800 0.049 0.000 2.317 57 G HA2 -0.195 3.765 3.960 0.000 0.000 0.227 57 G HA3 -0.195 3.765 3.960 0.000 0.000 0.227 57 G C 0.219 175.147 174.900 0.047 0.000 1.042 57 G CA 0.328 45.451 45.100 0.038 0.000 0.623 57 G HN 0.851 nan 8.290 nan 0.000 0.509 58 E N 1.214 121.456 120.200 0.070 0.000 2.383 58 E HA 0.455 4.805 4.350 0.000 0.000 0.264 58 E C -0.007 176.627 176.600 0.056 0.000 1.050 58 E CA 0.118 56.562 56.400 0.074 0.000 0.896 58 E CB 1.104 30.877 29.700 0.123 0.000 0.982 58 E HN 0.514 nan 8.360 nan 0.000 0.424 59 E N 0.104 120.330 120.200 0.042 0.000 2.244 59 E HA 0.652 5.002 4.350 0.000 0.000 0.266 59 E C -0.784 175.829 176.600 0.023 0.000 0.914 59 E CA -0.695 55.722 56.400 0.029 0.000 0.794 59 E CB 1.771 31.485 29.700 0.025 0.000 1.210 59 E HN 0.565 nan 8.360 nan 0.000 0.414 60 G N 1.621 110.430 108.800 0.014 0.000 2.451 60 G HA2 0.115 4.075 3.960 0.000 0.000 0.292 60 G HA3 0.115 4.075 3.960 0.000 0.000 0.292 60 G C -1.507 173.396 174.900 0.005 0.000 1.427 60 G CA -0.776 44.329 45.100 0.008 0.000 0.792 60 G HN 0.471 nan 8.290 nan 0.000 0.498 61 E N -0.247 119.955 120.200 0.004 0.000 2.259 61 E HA 0.400 4.750 4.350 0.000 0.000 0.281 61 E C -0.080 176.522 176.600 0.003 0.000 1.027 61 E CA -0.418 55.984 56.400 0.003 0.000 0.838 61 E CB 1.654 31.355 29.700 0.003 0.000 1.066 61 E HN 0.201 nan 8.360 nan 0.000 0.401 62 V N 6.773 126.690 119.914 0.004 0.000 2.421 62 V HA -0.059 4.061 4.120 0.000 0.000 0.271 62 V C 1.362 177.460 176.094 0.006 0.000 1.031 62 V CA 0.027 62.332 62.300 0.008 0.000 1.032 62 V CB 0.237 32.063 31.823 0.005 0.000 1.009 62 V HN 0.693 nan 8.190 nan 0.000 0.477 63 I N 3.335 123.915 120.570 0.016 0.000 2.480 63 I HA 0.083 4.253 4.170 0.000 0.000 0.251 63 I C 0.945 177.042 176.117 -0.032 0.000 1.124 63 I CA 1.016 62.318 61.300 0.004 0.000 1.444 63 I CB -0.720 37.295 38.000 0.026 0.000 1.098 63 I HN 0.729 nan 8.210 nan 0.000 0.428 64 N N -0.589 118.078 118.700 -0.055 0.000 2.396 64 N HA 0.489 5.229 4.740 0.000 0.000 0.275 64 N C -1.568 173.864 175.510 -0.130 0.000 1.218 64 N CA -0.339 52.613 53.050 -0.165 0.000 0.812 64 N CB 2.534 40.773 38.487 -0.413 0.000 1.592 64 N HN -0.244 nan 8.380 nan 0.000 0.480 65 V N 1.787 121.635 119.914 -0.110 0.000 2.447 65 V HA 0.365 4.485 4.120 0.000 0.000 0.292 65 V C -1.132 174.924 176.094 -0.063 0.000 1.021 65 V CA -0.763 61.508 62.300 -0.049 0.000 0.850 65 V CB 1.371 33.190 31.823 -0.006 0.000 1.005 65 V HN 0.678 nan 8.190 nan 0.000 0.426 66 D N 3.788 124.158 120.400 -0.051 0.000 2.329 66 D HA 0.412 5.052 4.640 0.000 0.000 0.232 66 D C 0.776 177.063 176.300 -0.022 0.000 1.088 66 D CA -0.200 53.774 54.000 -0.042 0.000 0.835 66 D CB 1.949 42.734 40.800 -0.025 0.000 1.078 66 D HN 0.389 nan 8.370 nan 0.000 0.495 67 L N 2.866 124.068 121.223 -0.036 0.000 2.072 67 L HA -0.084 4.256 4.340 0.000 0.000 0.205 67 L C 1.892 178.732 176.870 -0.050 0.000 1.079 67 L CA 0.853 55.659 54.840 -0.057 0.000 0.752 67 L CB -0.137 41.858 42.059 -0.106 0.000 0.906 67 L HN 0.466 nan 8.230 nan 0.000 0.436 68 D N 0.448 120.825 120.400 -0.039 0.000 2.104 68 D HA -0.243 4.397 4.640 0.000 0.000 0.194 68 D C 1.995 178.284 176.300 -0.017 0.000 0.994 68 D CA 1.650 55.633 54.000 -0.029 0.000 0.830 68 D CB 0.120 40.908 40.800 -0.021 0.000 0.959 68 D HN 0.093 nan 8.370 nan 0.000 0.452 69 K N -0.758 119.638 120.400 -0.007 0.000 2.400 69 K HA 0.329 4.649 4.320 0.000 0.000 0.194 69 K C 0.519 177.122 176.600 0.005 0.000 1.033 69 K CA 0.549 56.838 56.287 0.004 0.000 1.021 69 K CB 0.398 32.910 32.500 0.020 0.000 0.808 69 K HN 0.221 nan 8.250 nan 0.000 0.505 70 A N 0.960 123.779 122.820 -0.002 0.000 2.667 70 A HA -0.134 4.186 4.320 0.000 0.000 0.298 70 A C -0.175 177.419 177.584 0.017 0.000 1.483 70 A CA 0.537 52.574 52.037 0.000 0.000 0.738 70 A CB -2.125 16.871 19.000 -0.007 0.000 1.067 70 A HN 0.060 nan 8.150 nan 0.000 0.451 71 V N 0.233 120.166 119.914 0.033 0.000 3.007 71 V HA 0.812 4.932 4.120 0.000 0.000 0.311 71 V C 0.239 176.390 176.094 0.095 0.000 1.120 71 V CA -0.225 62.109 62.300 0.057 0.000 0.980 71 V CB 2.256 34.120 31.823 0.067 0.000 1.033 71 V HN 1.031 nan 8.190 nan 0.000 0.429 72 I N -0.588 120.047 120.570 0.109 0.000 2.693 72 I HA 0.746 4.916 4.170 0.000 0.000 0.303 72 I C -1.067 175.199 176.117 0.249 0.000 1.025 72 I CA -0.687 60.701 61.300 0.147 0.000 1.086 72 I CB 2.135 40.173 38.000 0.063 0.000 1.268 72 I HN 0.553 nan 8.210 nan 0.000 0.440 73 H N 4.030 123.074 119.070 -0.043 0.000 2.541 73 H HA 0.631 5.187 4.556 0.000 0.000 0.316 73 H C -0.523 174.769 175.328 -0.061 0.000 1.043 73 H CA -0.764 55.247 56.048 -0.060 0.000 1.232 73 H CB 1.716 31.447 29.762 -0.051 0.000 1.406 73 H HN 0.417 nan 8.280 nan 0.000 0.469 74 V N 2.483 122.398 119.914 0.001 0.000 2.713 74 V HA 0.149 4.269 4.120 0.000 0.000 0.307 74 V C 0.641 176.707 176.094 -0.047 0.000 1.052 74 V CA -1.018 61.268 62.300 -0.023 0.000 0.967 74 V CB 2.009 33.805 31.823 -0.044 0.000 1.019 74 V HN 0.737 nan 8.190 nan 0.000 0.459 75 E N 1.896 122.081 120.200 -0.025 0.000 2.376 75 E HA 0.094 4.444 4.350 0.000 0.000 0.266 75 E C -0.085 176.493 176.600 -0.036 0.000 1.009 75 E CA 0.256 56.642 56.400 -0.024 0.000 0.902 75 E CB 0.240 29.936 29.700 -0.006 0.000 0.972 75 E HN 0.746 nan 8.360 nan 0.000 0.439 76 D N 1.485 121.861 120.400 -0.039 0.000 2.946 76 D HA -0.167 4.473 4.640 0.000 0.000 0.202 76 D C -0.613 175.642 176.300 -0.074 0.000 1.068 76 D CA 0.861 54.846 54.000 -0.025 0.000 1.011 76 D CB -1.005 39.805 40.800 0.016 0.000 1.105 76 D HN 0.208 nan 8.370 nan 0.000 0.425 77 V N 1.743 121.524 119.914 -0.221 0.000 2.162 77 V HA 0.353 4.473 4.120 0.000 0.000 0.255 77 V C 0.808 176.545 176.094 -0.594 0.000 1.304 77 V CA 0.642 62.565 62.300 -0.628 0.000 1.198 77 V CB 0.355 31.822 31.823 -0.594 0.000 1.333 77 V HN 0.311 nan 8.190 nan 0.000 0.493 78 T N 1.579 115.914 114.554 -0.364 0.000 2.924 78 T HA 0.802 5.152 4.350 0.000 0.000 0.291 78 T C -0.758 173.952 174.700 0.018 0.000 1.045 78 T CA -0.809 61.195 62.100 -0.160 0.000 1.015 78 T CB 2.239 71.076 68.868 -0.052 0.000 1.103 78 T HN 0.149 nan 8.240 nan 0.000 0.496 79 L N 1.140 122.375 121.223 0.019 0.000 2.329 79 L HA 0.508 4.848 4.340 0.000 0.000 0.279 79 L C 0.262 177.161 176.870 0.048 0.000 1.014 79 L CA -0.860 54.030 54.840 0.083 0.000 0.814 79 L CB 1.929 44.023 42.059 0.058 0.000 1.257 79 L HN 0.798 nan 8.230 nan 0.000 0.424 80 E N 4.128 124.362 120.200 0.056 0.000 2.152 80 E HA 0.180 4.530 4.350 0.000 0.000 0.285 80 E C -0.609 176.006 176.600 0.025 0.000 1.043 80 E CA -0.407 56.014 56.400 0.036 0.000 0.839 80 E CB 0.865 30.587 29.700 0.036 0.000 1.069 80 E HN 0.408 nan 8.360 nan 0.000 0.399 81 K N 1.626 122.037 120.400 0.018 0.000 2.140 81 K HA 0.118 4.438 4.320 0.000 0.000 0.237 81 K C 1.284 177.892 176.600 0.012 0.000 1.045 81 K CA -0.083 56.212 56.287 0.013 0.000 0.896 81 K CB 0.533 33.039 32.500 0.010 0.000 1.122 81 K HN 0.483 nan 8.250 nan 0.000 0.503 82 T N 0.611 115.171 114.554 0.010 0.000 2.857 82 T HA -0.135 4.215 4.350 0.000 0.000 0.266 82 T C 1.131 175.835 174.700 0.007 0.000 1.048 82 T CA 1.511 63.616 62.100 0.008 0.000 1.139 82 T CB -0.256 68.616 68.868 0.007 0.000 0.874 82 T HN 0.697 nan 8.240 nan 0.000 0.455 83 D N 1.193 121.597 120.400 0.007 0.000 2.352 83 D HA 0.144 4.784 4.640 0.000 0.000 0.232 83 D C 1.582 177.886 176.300 0.007 0.000 1.055 83 D CA 0.713 54.717 54.000 0.007 0.000 0.891 83 D CB -0.642 40.162 40.800 0.006 0.000 0.897 83 D HN 0.536 nan 8.370 nan 0.000 0.529 84 G N 0.607 109.412 108.800 0.009 0.000 2.176 84 G HA2 -0.320 3.640 3.960 0.000 0.000 0.253 84 G HA3 -0.320 3.640 3.960 0.000 0.000 0.253 84 G C 0.068 174.974 174.900 0.011 0.000 0.979 84 G CA 0.245 45.351 45.100 0.010 0.000 0.641 84 G HN 0.561 nan 8.290 nan 0.000 0.530 85 E N 0.589 120.795 120.200 0.010 0.000 2.373 85 E HA 0.446 4.796 4.350 0.000 0.000 0.263 85 E C -0.310 176.296 176.600 0.011 0.000 1.073 85 E CA -0.282 56.124 56.400 0.010 0.000 0.894 85 E CB 0.396 30.101 29.700 0.008 0.000 1.008 85 E HN 0.373 nan 8.360 nan 0.000 0.420 86 E N 2.575 122.781 120.200 0.010 0.000 2.141 86 E HA 0.220 4.570 4.350 0.000 0.000 0.259 86 E C -0.994 175.605 176.600 -0.000 0.000 0.883 86 E CA -0.656 55.750 56.400 0.009 0.000 0.744 86 E CB 1.421 31.129 29.700 0.013 0.000 1.150 86 E HN 0.355 nan 8.360 nan 0.000 0.420 87 V N 1.807 121.717 119.914 -0.007 0.000 2.612 87 V HA 0.641 4.761 4.120 0.000 0.000 0.301 87 V C -2.313 173.746 176.094 -0.059 0.000 1.046 87 V CA -2.493 59.795 62.300 -0.019 0.000 0.946 87 V CB 1.141 32.956 31.823 -0.013 0.000 1.003 87 V HN 0.490 nan 8.190 nan 0.000 0.459 88 P HA 0.208 nan 4.420 nan 0.000 0.271 88 P C -0.916 176.215 177.300 -0.280 0.000 1.216 88 P CA -0.205 62.779 63.100 -0.193 0.000 0.776 88 P CB 0.817 32.405 31.700 -0.186 0.000 0.881 89 R N 4.567 124.867 120.500 -0.334 0.000 2.229 89 R HA 0.445 4.785 4.340 0.000 0.000 0.332 89 R C -2.533 173.558 176.300 -0.348 0.000 0.989 89 R CA -2.385 53.534 56.100 -0.301 0.000 0.842 89 R CB -0.476 29.628 30.300 -0.326 0.000 1.119 89 R HN 0.280 nan 8.270 nan 0.000 0.456 90 P HA 0.063 nan 4.420 nan 0.000 0.266 90 P C -0.992 176.234 177.300 -0.123 0.000 1.195 90 P CA 0.129 63.086 63.100 -0.238 0.000 0.768 90 P CB 0.598 32.218 31.700 -0.134 0.000 0.838 91 L N 2.184 123.363 121.223 -0.074 0.000 2.386 91 L HA 0.386 4.726 4.340 0.000 0.000 0.271 91 L C 0.208 177.078 176.870 0.000 0.000 0.993 91 L CA -0.844 53.976 54.840 -0.033 0.000 0.819 91 L CB 2.091 44.126 42.059 -0.040 0.000 1.294 91 L HN 0.315 nan 8.230 nan 0.000 0.414 92 D N 1.103 121.508 120.400 0.008 0.000 2.350 92 D HA 0.022 4.662 4.640 0.000 0.000 0.249 92 D C 1.095 177.404 176.300 0.015 0.000 1.119 92 D CA -0.050 53.958 54.000 0.013 0.000 0.886 92 D CB 1.996 42.804 40.800 0.013 0.000 1.195 92 D HN 0.740 nan 8.370 nan 0.000 0.437 93 T N 0.076 114.639 114.554 0.016 0.000 3.007 93 T HA -0.149 4.202 4.350 0.000 0.000 0.270 93 T C 1.786 176.494 174.700 0.014 0.000 1.107 93 T CA 1.043 63.152 62.100 0.015 0.000 1.118 93 T CB 0.082 68.959 68.868 0.016 0.000 0.889 93 T HN 0.222 nan 8.240 nan 0.000 0.506 94 S N 1.704 117.412 115.700 0.013 0.000 2.406 94 S HA -0.016 4.454 4.470 0.000 0.000 0.228 94 S C 1.582 176.191 174.600 0.015 0.000 1.020 94 S CA 0.501 58.709 58.200 0.013 0.000 0.965 94 S CB -0.542 62.664 63.200 0.011 0.000 0.798 94 S HN 0.544 nan 8.310 nan 0.000 0.488 95 N N 1.048 119.758 118.700 0.018 0.000 2.362 95 N HA 0.206 4.946 4.740 0.000 0.000 0.211 95 N C -0.649 174.876 175.510 0.025 0.000 1.170 95 N CA 0.132 53.196 53.050 0.023 0.000 0.828 95 N CB 0.800 39.304 38.487 0.028 0.000 1.034 95 N HN 0.187 nan 8.380 nan 0.000 0.475 96 V N 0.046 119.972 119.914 0.020 0.000 3.078 96 V HA 0.456 4.576 4.120 0.000 0.000 0.311 96 V C -0.605 175.499 176.094 0.017 0.000 1.138 96 V CA -0.935 61.377 62.300 0.020 0.000 1.007 96 V CB 3.563 35.396 31.823 0.017 0.000 1.045 96 V HN 0.010 nan 8.190 nan 0.000 0.432 97 R N 2.076 122.587 120.500 0.018 0.000 2.628 97 R HA 0.714 5.054 4.340 0.000 0.000 0.288 97 R C -1.800 174.510 176.300 0.017 0.000 0.980 97 R CA -0.434 55.676 56.100 0.017 0.000 0.891 97 R CB 2.189 32.501 30.300 0.019 0.000 1.188 97 R HN 0.519 nan 8.270 nan 0.000 0.450 98 V N 3.382 123.306 119.914 0.015 0.000 2.498 98 V HA 0.181 4.301 4.120 0.000 0.000 0.279 98 V C 1.314 177.422 176.094 0.022 0.000 1.048 98 V CA -0.100 62.208 62.300 0.015 0.000 0.967 98 V CB 1.211 33.038 31.823 0.007 0.000 0.988 98 V HN 1.049 nan 8.190 nan 0.000 0.473 99 T N -0.477 114.090 114.554 0.022 0.000 2.999 99 T HA 0.225 4.575 4.350 0.000 0.000 0.247 99 T C 0.146 174.865 174.700 0.032 0.000 1.012 99 T CA 0.310 62.426 62.100 0.027 0.000 1.048 99 T CB 0.292 69.174 68.868 0.023 0.000 1.020 99 T HN 0.618 nan 8.240 nan 0.000 0.478 100 D N -0.458 119.959 120.400 0.027 0.000 2.837 100 D HA 0.584 5.224 4.640 0.000 0.000 0.220 100 D C -1.295 175.016 176.300 0.018 0.000 1.236 100 D CA -0.648 53.371 54.000 0.031 0.000 0.838 100 D CB 1.786 42.602 40.800 0.026 0.000 1.647 100 D HN 0.153 nan 8.370 nan 0.000 0.486 101 L N 1.413 122.647 121.223 0.018 0.000 2.365 101 L HA 0.570 4.910 4.340 0.000 0.000 0.267 101 L C -0.431 176.434 176.870 -0.010 0.000 1.033 101 L CA -0.873 53.959 54.840 -0.013 0.000 0.802 101 L CB 1.302 43.330 42.059 -0.053 0.000 1.267 101 L HN 0.381 nan 8.230 nan 0.000 0.457 102 D N 1.086 121.470 120.400 -0.026 0.000 2.461 102 D HA 0.314 4.954 4.640 0.000 0.000 0.240 102 D C -0.259 176.023 176.300 -0.030 0.000 1.094 102 D CA -0.204 53.785 54.000 -0.019 0.000 0.868 102 D CB 0.896 41.686 40.800 -0.018 0.000 1.062 102 D HN 0.316 nan 8.370 nan 0.000 0.530 103 L N 3.068 124.280 121.223 -0.019 0.000 2.851 103 L HA 0.290 4.630 4.340 0.000 0.000 0.237 103 L C 1.569 178.432 176.870 -0.012 0.000 1.257 103 L CA -0.150 54.677 54.840 -0.022 0.000 1.061 103 L CB 0.087 42.144 42.059 -0.003 0.000 1.372 103 L HN 0.317 nan 8.230 nan 0.000 0.493 104 E N 0.241 120.434 120.200 -0.013 0.000 2.268 104 E HA -0.138 4.212 4.350 0.000 0.000 0.195 104 E C 0.412 177.005 176.600 -0.012 0.000 0.995 104 E CA 0.539 56.934 56.400 -0.009 0.000 0.836 104 E CB 0.251 29.946 29.700 -0.009 0.000 0.763 104 E HN 0.382 nan 8.360 nan 0.000 0.491 105 D N 0.253 120.642 120.400 -0.019 0.000 2.264 105 D HA 0.019 4.659 4.640 0.000 0.000 0.250 105 D C 0.507 176.796 176.300 -0.019 0.000 1.113 105 D CA 0.113 54.101 54.000 -0.021 0.000 0.871 105 D CB 1.182 41.964 40.800 -0.031 0.000 1.167 105 D HN -0.094 nan 8.370 nan 0.000 0.447 106 E N 2.046 122.238 120.200 -0.013 0.000 2.072 106 E HA -0.143 4.207 4.350 0.000 0.000 0.191 106 E C 1.441 178.033 176.600 -0.013 0.000 0.985 106 E CA 0.975 57.370 56.400 -0.009 0.000 0.801 106 E CB 0.303 30.000 29.700 -0.006 0.000 0.750 106 E HN 0.465 nan 8.360 nan 0.000 0.452 107 K N 0.434 120.822 120.400 -0.019 0.000 2.097 107 K HA -0.105 4.215 4.320 0.000 0.000 0.205 107 K C 2.249 178.826 176.600 -0.037 0.000 1.050 107 K CA 0.735 57.007 56.287 -0.025 0.000 0.938 107 K CB -0.062 32.422 32.500 -0.026 0.000 0.718 107 K HN -0.036 nan 8.250 nan 0.000 0.442 108 R N 1.476 121.947 120.500 -0.049 0.000 2.075 108 R HA -0.149 4.191 4.340 0.000 0.000 0.232 108 R C 2.127 178.379 176.300 -0.080 0.000 1.126 108 R CA 1.507 57.563 56.100 -0.073 0.000 0.963 108 R CB 0.050 30.300 30.300 -0.082 0.000 0.858 108 R HN 0.221 nan 8.270 nan 0.000 0.435 109 E N -0.345 119.822 120.200 -0.054 0.000 2.106 109 E HA -0.139 4.211 4.350 0.000 0.000 0.192 109 E C 1.619 178.219 176.600 -0.001 0.000 0.984 109 E CA 1.004 57.384 56.400 -0.033 0.000 0.806 109 E CB -0.008 29.695 29.700 0.006 0.000 0.750 109 E HN 0.447 nan 8.360 nan 0.000 0.458 110 A N 0.767 123.585 122.820 -0.004 0.000 2.014 110 A HA -0.085 4.235 4.320 0.000 0.000 0.218 110 A C 2.108 179.692 177.584 0.001 0.000 1.163 110 A CA 0.929 52.970 52.037 0.007 0.000 0.652 110 A CB -0.246 18.755 19.000 0.001 0.000 0.808 110 A HN 0.111 nan 8.150 nan 0.000 0.449 111 R N -1.030 119.458 120.500 -0.020 0.000 2.140 111 R HA 0.229 4.569 4.340 0.000 0.000 0.213 111 R C 1.812 178.095 176.300 -0.029 0.000 1.059 111 R CA 0.468 56.552 56.100 -0.027 0.000 1.000 111 R CB -0.162 30.110 30.300 -0.047 0.000 0.910 111 R HN 0.504 nan 8.270 nan 0.000 0.455 112 L N 0.279 121.467 121.223 -0.058 0.000 2.217 112 L HA -0.083 4.257 4.340 0.000 0.000 0.211 112 L C 1.587 178.515 176.870 0.096 0.000 1.107 112 L CA 1.282 56.066 54.840 -0.094 0.000 0.783 112 L CB 0.025 41.867 42.059 -0.362 0.000 0.919 112 L HN 0.234 nan 8.230 nan 0.000 0.442 113 E N -0.804 119.473 120.200 0.129 0.000 2.318 113 E HA -0.019 4.331 4.350 0.000 0.000 0.193 113 E C 0.754 177.410 176.600 0.092 0.000 0.998 113 E CA 0.186 56.690 56.400 0.172 0.000 0.859 113 E CB 0.325 30.115 29.700 0.151 0.000 0.812 113 E HN 0.344 nan 8.360 nan 0.000 0.492 114 S N 1.396 117.130 115.700 0.057 0.000 2.481 114 S HA 0.041 4.511 4.470 0.000 0.000 0.276 114 S C 0.769 175.390 174.600 0.036 0.000 1.247 114 S CA -0.491 57.731 58.200 0.036 0.000 1.053 114 S CB 1.169 64.382 63.200 0.022 0.000 0.925 114 S HN 0.216 nan 8.310 nan 0.000 0.491 115 E N 1.661 121.880 120.200 0.032 0.000 2.347 115 E HA -0.117 4.233 4.350 0.000 0.000 0.196 115 E C 0.327 176.939 176.600 0.020 0.000 1.008 115 E CA 0.874 57.291 56.400 0.028 0.000 0.852 115 E CB -0.158 29.556 29.700 0.023 0.000 0.783 115 E HN 0.612 nan 8.360 nan 0.000 0.505 116 D N 0.402 120.812 120.400 0.016 0.000 2.323 116 D HA 0.040 4.680 4.640 0.000 0.000 0.209 116 D C -0.076 176.230 176.300 0.010 0.000 0.973 116 D CA 0.658 54.666 54.000 0.012 0.000 0.874 116 D CB 0.147 40.953 40.800 0.010 0.000 0.930 116 D HN 0.185 nan 8.370 nan 0.000 0.521 117 D N -0.548 119.858 120.400 0.010 0.000 2.547 117 D HA 0.283 4.923 4.640 0.000 0.000 0.231 117 D C -0.892 175.409 176.300 0.001 0.000 1.099 117 D CA -0.437 53.565 54.000 0.004 0.000 0.901 117 D CB 2.262 43.062 40.800 -0.000 0.000 1.478 117 D HN -0.076 nan 8.370 nan 0.000 0.471 118 S N 0.244 115.940 115.700 -0.006 0.000 2.513 118 S HA 0.878 5.348 4.470 0.000 0.000 0.299 118 S C -0.438 174.142 174.600 -0.033 0.000 1.087 118 S CA -0.747 57.445 58.200 -0.014 0.000 1.012 118 S CB 2.005 65.201 63.200 -0.007 0.000 1.044 118 S HN 0.555 nan 8.310 nan 0.000 0.485 119 A N 0.000 122.789 122.820 -0.052 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.990 52.037 -0.078 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