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 1ow4_1_A DATA FIRST_RESID -1 DATA SEQUENCE NSSTQSYKDA MGPLVREcMG SVSATEDDFK TVLNRNPLES RTAQcLLAcA DATA SEQUENCE LDKVGLISPE GAIYTGDDLM PVMNRLYGFN DFKTVMKAKA VNDcANQVNG DATA SEQUENCE AYPDRcDLIK NFTDcVRNSY 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.492 175.510 -0.030 0.000 1.280 -1 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 -1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 0 S N 0.160 115.829 115.700 -0.051 0.000 2.847 0 S HA 0.179 4.823 4.470 0.290 0.000 0.254 0 S C -0.480 174.055 174.600 -0.107 0.000 1.039 0 S CA -0.334 57.820 58.200 -0.077 0.000 1.113 0 S CB 0.242 63.386 63.200 -0.093 0.000 1.092 0 S HN 0.632 nan 8.310 nan 0.000 0.620 1 S N 1.533 117.183 115.700 -0.083 0.000 2.600 1 S HA 0.703 5.348 4.470 0.290 0.000 0.300 1 S C -0.017 174.601 174.600 0.030 0.000 1.087 1 S CA -0.601 57.554 58.200 -0.075 0.000 0.965 1 S CB 1.372 64.491 63.200 -0.135 0.000 1.089 1 S HN 0.222 nan 8.310 nan 0.000 0.496 2 T N -0.539 114.074 114.554 0.100 0.000 2.828 2 T HA 0.278 4.802 4.350 0.290 0.000 0.290 2 T C 0.996 175.781 174.700 0.140 0.000 1.019 2 T CA -0.183 61.990 62.100 0.123 0.000 1.031 2 T CB 0.695 69.675 68.868 0.187 0.000 1.001 2 T HN 0.655 nan 8.240 nan 0.000 0.531 3 Q N 0.622 120.480 119.800 0.096 0.000 2.170 3 Q HA -0.059 4.455 4.340 0.290 0.000 0.203 3 Q C 2.452 178.495 176.000 0.072 0.000 0.976 3 Q CA 1.847 57.694 55.803 0.074 0.000 0.858 3 Q CB -0.897 27.869 28.738 0.047 0.000 0.907 3 Q HN 0.798 nan 8.270 nan 0.000 0.433 4 S N -1.236 114.520 115.700 0.093 0.000 2.368 4 S HA -0.175 4.469 4.470 0.290 0.000 0.225 4 S C 1.640 176.232 174.600 -0.013 0.000 1.030 4 S CA 1.160 59.388 58.200 0.047 0.000 0.999 4 S CB -0.500 62.757 63.200 0.095 0.000 0.844 4 S HN 0.666 nan 8.310 nan 0.000 0.459 5 Y N 1.904 122.151 120.300 -0.088 0.000 2.145 5 Y HA -0.087 4.635 4.550 0.286 0.000 0.286 5 Y C 2.125 177.958 175.900 -0.112 0.000 1.145 5 Y CA 1.867 59.860 58.100 -0.178 0.000 1.148 5 Y CB -0.174 38.250 38.460 -0.061 0.000 0.981 5 Y HN 0.177 nan 8.280 nan 0.000 0.507 6 K N -0.237 120.204 120.400 0.067 0.000 2.097 6 K HA -0.161 4.333 4.320 0.290 0.000 0.205 6 K C 1.578 178.128 176.600 -0.083 0.000 1.050 6 K CA 1.454 57.731 56.287 -0.017 0.000 0.938 6 K CB -0.178 32.353 32.500 0.051 0.000 0.718 6 K HN 0.348 nan 8.250 nan 0.000 0.442 7 D N 0.761 121.124 120.400 -0.062 0.000 2.144 7 D HA -0.113 4.701 4.640 0.290 0.000 0.200 7 D C 1.815 178.053 176.300 -0.105 0.000 0.978 7 D CA 1.233 55.197 54.000 -0.060 0.000 0.833 7 D CB -0.068 40.708 40.800 -0.040 0.000 0.961 7 D HN 0.203 nan 8.370 nan 0.000 0.470 8 A N 0.289 123.005 122.820 -0.174 0.000 1.898 8 A HA -0.049 4.445 4.320 0.290 0.000 0.214 8 A C 2.111 179.551 177.584 -0.239 0.000 1.183 8 A CA 0.954 52.869 52.037 -0.204 0.000 0.622 8 A CB -0.153 18.691 19.000 -0.259 0.000 0.824 8 A HN 0.062 nan 8.150 nan 0.000 0.444 9 M N -0.738 118.644 119.600 -0.362 0.000 2.357 9 M HA 0.055 4.709 4.480 0.290 0.000 0.266 9 M C 2.317 178.488 176.300 -0.215 0.000 1.095 9 M CA 1.084 56.161 55.300 -0.371 0.000 1.156 9 M CB -1.646 30.546 32.600 -0.680 0.000 1.365 9 M HN 0.451 nan 8.290 nan 0.000 0.447 10 G N 2.283 110.985 108.800 -0.164 0.000 2.574 10 G HA2 -0.238 3.896 3.960 0.290 0.000 0.220 10 G HA3 -0.238 3.896 3.960 0.290 0.000 0.220 10 G C -1.038 173.892 174.900 0.049 0.000 1.173 10 G CA 0.860 45.936 45.100 -0.041 0.000 0.772 10 G HN 0.327 nan 8.290 nan 0.000 0.585 11 P HA -0.017 nan 4.420 nan 0.000 0.218 11 P C 2.021 179.334 177.300 0.022 0.000 1.149 11 P CA 0.755 63.871 63.100 0.026 0.000 0.817 11 P CB -0.112 31.586 31.700 -0.004 0.000 0.785 12 L N -1.533 119.681 121.223 -0.015 0.000 2.072 12 L HA -0.097 4.417 4.340 0.290 0.000 0.205 12 L C 2.353 179.229 176.870 0.011 0.000 1.079 12 L CA 1.137 55.967 54.840 -0.017 0.000 0.752 12 L CB -1.274 40.752 42.059 -0.055 0.000 0.906 12 L HN -0.156 nan 8.230 nan 0.000 0.436 13 V N 0.077 119.995 119.914 0.005 0.000 2.343 13 V HA -0.266 4.028 4.120 0.290 0.000 0.247 13 V C 2.662 178.876 176.094 0.201 0.000 1.051 13 V CA 1.683 64.011 62.300 0.046 0.000 1.036 13 V CB -0.712 31.047 31.823 -0.107 0.000 0.654 13 V HN 0.398 nan 8.190 nan 0.000 0.451 14 R N 0.167 120.835 120.500 0.280 0.000 2.096 14 R HA -0.215 4.299 4.340 0.290 0.000 0.240 14 R C 2.328 178.684 176.300 0.092 0.000 1.139 14 R CA 2.048 58.275 56.100 0.212 0.000 0.952 14 R CB -0.393 29.991 30.300 0.140 0.000 0.854 14 R HN 0.672 nan 8.270 nan 0.000 0.436 15 E N -0.054 120.184 120.200 0.063 0.000 2.110 15 E HA -0.191 4.333 4.350 0.290 0.000 0.193 15 E C 2.084 178.705 176.600 0.035 0.000 0.988 15 E CA 1.236 57.656 56.400 0.034 0.000 0.804 15 E CB -0.207 29.504 29.700 0.019 0.000 0.745 15 E HN 0.358 nan 8.360 nan 0.000 0.458 16 c N 1.088 119.715 118.600 0.046 0.000 2.432 16 c HA -0.044 4.700 4.570 0.290 0.000 0.280 16 c C 2.470 176.591 174.090 0.051 0.000 1.353 16 c CA 0.316 56.670 56.329 0.041 0.000 1.766 16 c CB -0.636 41.897 42.510 0.037 0.000 1.924 16 c HN 0.468 nan 8.230 nan 0.000 0.509 17 M N 0.741 120.385 119.600 0.073 0.000 2.346 17 M HA -0.062 4.592 4.480 0.290 0.000 0.263 17 M C 2.188 178.506 176.300 0.030 0.000 1.064 17 M CA 1.552 56.890 55.300 0.063 0.000 1.083 17 M CB -1.499 31.140 32.600 0.065 0.000 1.399 17 M HN 0.559 nan 8.290 nan 0.000 0.435 18 G N -0.672 108.142 108.800 0.023 0.000 2.712 18 G HA2 -0.037 4.097 3.960 0.290 0.000 0.212 18 G HA3 -0.037 4.097 3.960 0.290 0.000 0.212 18 G C 1.385 176.292 174.900 0.011 0.000 1.142 18 G CA 0.891 45.998 45.100 0.012 0.000 0.789 18 G HN 0.593 nan 8.290 nan 0.000 0.535 19 S N -1.300 114.409 115.700 0.015 0.000 2.666 19 S HA 0.469 5.113 4.470 0.290 0.000 0.239 19 S C -0.072 174.536 174.600 0.014 0.000 1.031 19 S CA -0.300 57.908 58.200 0.012 0.000 1.015 19 S CB 0.931 64.136 63.200 0.009 0.000 0.981 19 S HN -0.035 nan 8.310 nan 0.000 0.547 20 V N 1.719 121.645 119.914 0.020 0.000 2.638 20 V HA 0.473 4.767 4.120 0.290 0.000 0.306 20 V C -0.054 176.055 176.094 0.025 0.000 1.052 20 V CA -0.647 61.666 62.300 0.022 0.000 0.885 20 V CB 1.888 33.727 31.823 0.027 0.000 0.999 20 V HN 0.258 nan 8.190 nan 0.000 0.424 21 S N 3.593 119.306 115.700 0.021 0.000 3.811 21 S HA 0.455 5.099 4.470 0.290 0.000 0.205 21 S C 0.484 175.099 174.600 0.025 0.000 1.445 21 S CA 0.037 58.249 58.200 0.019 0.000 1.097 21 S CB -0.292 62.917 63.200 0.014 0.000 1.350 21 S HN 0.902 nan 8.310 nan 0.000 0.471 22 A N 1.767 124.608 122.820 0.035 0.000 2.282 22 A HA 0.712 5.207 4.320 0.290 0.000 0.319 22 A C 0.737 178.350 177.584 0.049 0.000 1.121 22 A CA -0.700 51.365 52.037 0.046 0.000 0.836 22 A CB 0.417 19.456 19.000 0.064 0.000 1.146 22 A HN 0.476 nan 8.150 nan 0.000 0.494 23 T N -1.252 113.333 114.554 0.052 0.000 2.874 23 T HA 0.316 4.840 4.350 0.290 0.000 0.281 23 T C 0.657 175.402 174.700 0.075 0.000 0.994 23 T CA 0.045 62.174 62.100 0.048 0.000 1.015 23 T CB 0.675 69.567 68.868 0.040 0.000 1.028 23 T HN 0.661 nan 8.240 nan 0.000 0.523 24 E N 0.482 120.712 120.200 0.050 0.000 2.153 24 E HA -0.161 4.363 4.350 0.290 0.000 0.194 24 E C 1.374 178.046 176.600 0.120 0.000 0.988 24 E CA 1.147 57.584 56.400 0.062 0.000 0.811 24 E CB -0.130 29.568 29.700 -0.003 0.000 0.746 24 E HN 0.625 nan 8.360 nan 0.000 0.466 25 D N 1.260 121.710 120.400 0.084 0.000 2.144 25 D HA -0.135 4.679 4.640 0.290 0.000 0.199 25 D C 1.538 177.895 176.300 0.096 0.000 0.984 25 D CA 0.914 54.963 54.000 0.081 0.000 0.834 25 D CB -0.252 40.578 40.800 0.050 0.000 0.955 25 D HN 0.106 nan 8.370 nan 0.000 0.465 26 D N -0.139 120.319 120.400 0.095 0.000 2.144 26 D HA -0.153 4.661 4.640 0.290 0.000 0.199 26 D C 1.866 178.233 176.300 0.111 0.000 0.984 26 D CA 0.356 54.407 54.000 0.085 0.000 0.834 26 D CB -0.475 40.370 40.800 0.076 0.000 0.955 26 D HN 0.209 nan 8.370 nan 0.000 0.465 27 F N 1.877 121.838 119.950 0.017 0.000 2.069 27 F HA -0.236 4.466 4.527 0.292 0.000 0.298 27 F C 2.319 178.136 175.800 0.028 0.000 1.113 27 F CA 1.752 59.764 58.000 0.020 0.000 1.214 27 F CB -0.023 38.984 39.000 0.013 0.000 0.978 27 F HN -0.206 nan 8.300 nan 0.000 0.474 28 K N -0.496 120.025 120.400 0.202 0.000 2.063 28 K HA -0.184 4.310 4.320 0.290 0.000 0.208 28 K C 1.986 178.583 176.600 -0.004 0.000 1.048 28 K CA 2.097 58.436 56.287 0.086 0.000 0.928 28 K CB -0.475 32.102 32.500 0.128 0.000 0.713 28 K HN 0.283 nan 8.250 nan 0.000 0.442 29 T N 0.465 115.026 114.554 0.011 0.000 2.665 29 T HA -0.151 4.373 4.350 0.290 0.000 0.268 29 T C 1.815 176.498 174.700 -0.028 0.000 1.035 29 T CA 1.655 63.752 62.100 -0.005 0.000 1.151 29 T CB -0.200 68.672 68.868 0.007 0.000 0.862 29 T HN 0.014 nan 8.240 nan 0.000 0.438 30 V N 0.812 120.693 119.914 -0.055 0.000 2.323 30 V HA -0.060 4.234 4.120 0.290 0.000 0.244 30 V C 2.429 178.506 176.094 -0.030 0.000 1.041 30 V CA 1.169 63.440 62.300 -0.048 0.000 1.025 30 V CB -0.572 31.203 31.823 -0.080 0.000 0.656 30 V HN 0.289 nan 8.190 nan 0.000 0.451 31 L N 0.567 121.685 121.223 -0.175 0.000 2.079 31 L HA -0.141 4.373 4.340 0.290 0.000 0.210 31 L C 1.999 178.903 176.870 0.056 0.000 1.081 31 L CA 1.778 56.552 54.840 -0.109 0.000 0.752 31 L CB -0.720 41.165 42.059 -0.290 0.000 0.896 31 L HN 0.348 nan 8.230 nan 0.000 0.433 32 N N -0.190 118.507 118.700 -0.004 0.000 2.461 32 N HA -0.021 4.893 4.740 0.290 0.000 0.188 32 N C 0.268 175.738 175.510 -0.066 0.000 1.134 32 N CA 0.147 53.190 53.050 -0.012 0.000 0.878 32 N CB -0.060 38.420 38.487 -0.012 0.000 0.972 32 N HN 0.121 nan 8.380 nan 0.000 0.456 33 R N 0.070 120.522 120.500 -0.080 0.000 3.525 33 R HA -0.158 4.356 4.340 0.290 0.000 0.276 33 R C -0.893 175.337 176.300 -0.116 0.000 1.116 33 R CA 0.186 56.182 56.100 -0.173 0.000 0.745 33 R CB -1.546 28.484 30.300 -0.450 0.000 1.185 33 R HN 0.238 nan 8.270 nan 0.000 0.454 34 N N 0.609 119.269 118.700 -0.066 0.000 2.445 34 N HA 0.263 5.177 4.740 0.290 0.000 0.264 34 N C -2.443 173.039 175.510 -0.046 0.000 1.227 34 N CA -1.678 51.341 53.050 -0.051 0.000 0.963 34 N CB 0.328 38.797 38.487 -0.030 0.000 1.188 34 N HN -0.055 nan 8.380 nan 0.000 0.491 35 P HA 0.024 nan 4.420 nan 0.000 0.262 35 P C -0.344 176.941 177.300 -0.024 0.000 1.182 35 P CA 0.379 63.457 63.100 -0.037 0.000 0.761 35 P CB 0.321 32.002 31.700 -0.032 0.000 0.795 36 L N 3.112 124.321 121.223 -0.023 0.000 2.422 36 L HA 0.175 4.689 4.340 0.290 0.000 0.256 36 L C 1.708 178.572 176.870 -0.011 0.000 1.202 36 L CA 0.106 54.939 54.840 -0.012 0.000 1.119 36 L CB -0.436 41.619 42.059 -0.007 0.000 1.383 36 L HN 0.486 nan 8.230 nan 0.000 0.411 37 E N 1.212 121.407 120.200 -0.007 0.000 2.047 37 E HA -0.114 4.410 4.350 0.290 0.000 0.191 37 E C 0.973 177.573 176.600 -0.001 0.000 0.987 37 E CA 0.662 57.059 56.400 -0.005 0.000 0.799 37 E CB 0.359 30.057 29.700 -0.003 0.000 0.752 37 E HN 0.620 nan 8.360 nan 0.000 0.449 38 S N -0.221 115.482 115.700 0.004 0.000 2.565 38 S HA 0.133 4.778 4.470 0.290 0.000 0.274 38 S C 0.726 175.330 174.600 0.007 0.000 1.309 38 S CA -0.625 57.580 58.200 0.008 0.000 1.043 38 S CB 1.817 65.025 63.200 0.013 0.000 0.939 38 S HN 0.296 nan 8.310 nan 0.000 0.504 39 R N 1.645 122.150 120.500 0.008 0.000 2.105 39 R HA -0.132 4.382 4.340 0.290 0.000 0.239 39 R C 2.151 178.458 176.300 0.012 0.000 1.135 39 R CA 2.194 58.299 56.100 0.008 0.000 0.967 39 R CB -1.210 29.096 30.300 0.009 0.000 0.861 39 R HN 0.958 nan 8.270 nan 0.000 0.442 40 T N -1.654 112.909 114.554 0.015 0.000 2.720 40 T HA -0.084 4.440 4.350 0.290 0.000 0.268 40 T C 2.016 176.730 174.700 0.024 0.000 1.037 40 T CA 1.123 63.236 62.100 0.021 0.000 1.144 40 T CB -0.480 68.403 68.868 0.025 0.000 0.864 40 T HN 0.332 nan 8.240 nan 0.000 0.444 41 A N 1.743 124.576 122.820 0.022 0.000 1.933 41 A HA -0.124 4.371 4.320 0.290 0.000 0.218 41 A C 2.469 180.063 177.584 0.017 0.000 1.175 41 A CA 1.611 53.661 52.037 0.021 0.000 0.628 41 A CB -0.812 18.198 19.000 0.016 0.000 0.814 41 A HN 0.662 nan 8.150 nan 0.000 0.444 42 Q N -0.979 118.828 119.800 0.012 0.000 2.050 42 Q HA -0.190 4.324 4.340 0.290 0.000 0.202 42 Q C 2.281 178.288 176.000 0.012 0.000 0.980 42 Q CA 1.787 57.595 55.803 0.009 0.000 0.840 42 Q CB -0.464 28.273 28.738 -0.001 0.000 0.898 42 Q HN 0.749 nan 8.270 nan 0.000 0.424 43 c N 0.134 118.741 118.600 0.012 0.000 2.435 43 c HA -0.060 4.684 4.570 0.290 0.000 0.279 43 c C 2.531 176.631 174.090 0.015 0.000 1.321 43 c CA 0.087 56.423 56.329 0.012 0.000 1.752 43 c CB -0.871 41.647 42.510 0.013 0.000 1.959 43 c HN 0.484 nan 8.230 nan 0.000 0.500 44 L N 0.689 121.925 121.223 0.021 0.000 2.027 44 L HA -0.043 4.471 4.340 0.290 0.000 0.206 44 L C 2.241 179.122 176.870 0.017 0.000 1.074 44 L CA 1.719 56.575 54.840 0.026 0.000 0.745 44 L CB -0.872 41.211 42.059 0.039 0.000 0.898 44 L HN 0.240 nan 8.230 nan 0.000 0.433 45 L N -0.103 121.132 121.223 0.019 0.000 2.093 45 L HA -0.043 4.471 4.340 0.290 0.000 0.208 45 L C 2.510 179.394 176.870 0.023 0.000 1.085 45 L CA 1.955 56.811 54.840 0.028 0.000 0.755 45 L CB -1.097 40.995 42.059 0.054 0.000 0.904 45 L HN 0.297 nan 8.230 nan 0.000 0.435 46 A N -1.158 121.671 122.820 0.015 0.000 1.908 46 A HA -0.320 4.174 4.320 0.290 0.000 0.218 46 A C 2.573 180.151 177.584 -0.010 0.000 1.181 46 A CA 1.911 53.947 52.037 -0.001 0.000 0.627 46 A CB -1.669 17.328 19.000 -0.006 0.000 0.818 46 A HN 0.694 nan 8.150 nan 0.000 0.445 47 c N -0.728 117.870 118.600 -0.003 0.000 2.432 47 c HA 0.095 4.839 4.570 0.290 0.000 0.277 47 c C 3.130 177.214 174.090 -0.009 0.000 1.249 47 c CA 1.401 57.727 56.329 -0.005 0.000 1.725 47 c CB -1.331 41.182 42.510 0.005 0.000 2.028 47 c HN 0.680 nan 8.230 nan 0.000 0.477 48 A N 0.086 122.900 122.820 -0.009 0.000 1.969 48 A HA 0.042 4.537 4.320 0.290 0.000 0.218 48 A C 2.204 179.770 177.584 -0.029 0.000 1.169 48 A CA 1.517 53.539 52.037 -0.025 0.000 0.635 48 A CB -0.632 18.344 19.000 -0.041 0.000 0.810 48 A HN 0.690 nan 8.150 nan 0.000 0.445 49 L N -0.679 120.535 121.223 -0.015 0.000 2.141 49 L HA -0.141 4.373 4.340 0.290 0.000 0.209 49 L C 2.302 179.156 176.870 -0.025 0.000 1.094 49 L CA 1.276 56.108 54.840 -0.013 0.000 0.763 49 L CB -0.426 41.630 42.059 -0.005 0.000 0.908 49 L HN 0.356 nan 8.230 nan 0.000 0.437 50 D N 0.686 121.067 120.400 -0.031 0.000 2.117 50 D HA -0.183 4.631 4.640 0.290 0.000 0.197 50 D C 2.106 178.399 176.300 -0.012 0.000 0.987 50 D CA 1.332 55.314 54.000 -0.031 0.000 0.829 50 D CB 0.191 40.970 40.800 -0.034 0.000 0.961 50 D HN 0.175 nan 8.370 nan 0.000 0.460 51 K N -0.149 120.242 120.400 -0.015 0.000 2.148 51 K HA -0.050 4.444 4.320 0.290 0.000 0.204 51 K C 1.971 178.563 176.600 -0.014 0.000 1.050 51 K CA 0.367 56.647 56.287 -0.012 0.000 0.942 51 K CB 0.029 32.518 32.500 -0.018 0.000 0.724 51 K HN 0.019 nan 8.250 nan 0.000 0.446 52 V N 0.129 120.030 119.914 -0.022 0.000 3.217 52 V HA 0.004 4.298 4.120 0.290 0.000 0.264 52 V C 0.906 177.005 176.094 0.008 0.000 1.135 52 V CA 1.537 63.821 62.300 -0.027 0.000 1.142 52 V CB 0.092 31.880 31.823 -0.060 0.000 0.754 52 V HN 0.651 nan 8.190 nan 0.000 0.484 53 G N -0.422 108.401 108.800 0.039 0.000 2.138 53 G HA2 -0.197 3.937 3.960 0.290 0.000 0.193 53 G HA3 -0.197 3.937 3.960 0.290 0.000 0.193 53 G C 0.377 175.400 174.900 0.206 0.000 0.998 53 G CA 0.259 45.421 45.100 0.103 0.000 0.668 53 G HN 0.448 nan 8.290 nan 0.000 0.516 54 L N 0.460 121.755 121.223 0.120 0.000 2.529 54 L HA 0.510 5.024 4.340 0.290 0.000 0.223 54 L C 0.667 177.496 176.870 -0.067 0.000 1.113 54 L CA 0.403 55.313 54.840 0.116 0.000 0.861 54 L CB 0.090 42.156 42.059 0.013 0.000 1.012 54 L HN 0.247 nan 8.230 nan 0.000 0.461 55 I N -0.154 120.312 120.570 -0.173 0.000 2.433 55 I HA 0.300 4.644 4.170 0.290 0.000 0.292 55 I C 0.507 176.299 176.117 -0.541 0.000 1.001 55 I CA -0.497 60.574 61.300 -0.381 0.000 1.119 55 I CB 1.288 39.166 38.000 -0.203 0.000 1.289 55 I HN 0.103 nan 8.210 nan 0.000 0.438 56 S N 6.707 121.917 115.700 -0.816 0.000 2.600 56 S HA 0.346 4.990 4.470 0.290 0.000 0.265 56 S C -1.755 172.715 174.600 -0.217 0.000 1.325 56 S CA -0.740 57.095 58.200 -0.608 0.000 1.002 56 S CB 0.849 63.729 63.200 -0.534 0.000 0.921 56 S HN 0.451 nan 8.310 nan 0.000 0.554 57 P HA -0.064 nan 4.420 nan 0.000 0.217 57 P C 0.566 177.833 177.300 -0.055 0.000 1.148 57 P CA 1.229 64.304 63.100 -0.041 0.000 0.828 57 P CB -0.058 31.642 31.700 -0.000 0.000 0.783 58 E N -1.835 118.323 120.200 -0.070 0.000 2.489 58 E HA 0.252 4.776 4.350 0.290 0.000 0.193 58 E C 1.378 177.932 176.600 -0.076 0.000 1.057 58 E CA 0.649 57.014 56.400 -0.059 0.000 0.866 58 E CB -0.768 28.905 29.700 -0.046 0.000 0.916 58 E HN 0.182 nan 8.360 nan 0.000 0.500 59 G N -0.216 108.516 108.800 -0.113 0.000 2.141 59 G HA2 -0.249 3.885 3.960 0.290 0.000 0.242 59 G HA3 -0.249 3.885 3.960 0.290 0.000 0.242 59 G C 0.357 175.174 174.900 -0.139 0.000 0.982 59 G CA -0.025 45.008 45.100 -0.112 0.000 0.662 59 G HN 0.516 nan 8.290 nan 0.000 0.527 60 A N -0.138 122.572 122.820 -0.184 0.000 2.316 60 A HA 0.783 5.277 4.320 0.290 0.000 0.284 60 A C 0.551 177.953 177.584 -0.304 0.000 1.115 60 A CA -0.469 51.455 52.037 -0.190 0.000 0.812 60 A CB 0.521 19.432 19.000 -0.148 0.000 1.064 60 A HN 0.737 nan 8.150 nan 0.000 0.489 61 I N 2.160 122.576 120.570 -0.256 0.000 2.496 61 I HA 0.079 4.423 4.170 0.290 0.000 0.285 61 I C -0.392 175.611 176.117 -0.190 0.000 1.080 61 I CA -0.116 60.998 61.300 -0.310 0.000 1.404 61 I CB 0.216 37.975 38.000 -0.402 0.000 1.403 61 I HN 0.551 nan 8.210 nan 0.000 0.539 62 Y N 4.578 124.818 120.300 -0.099 0.000 2.457 62 Y HA 0.191 4.915 4.550 0.291 0.000 0.341 62 Y C 1.081 176.964 175.900 -0.029 0.000 1.240 62 Y CA -0.374 57.696 58.100 -0.050 0.000 1.437 62 Y CB 0.656 39.094 38.460 -0.036 0.000 1.328 62 Y HN 0.598 nan 8.280 nan 0.000 0.588 63 T N -1.449 113.227 114.554 0.203 0.000 2.865 63 T HA 0.711 5.235 4.350 0.290 0.000 0.294 63 T C 0.419 175.166 174.700 0.078 0.000 1.119 63 T CA -0.415 61.754 62.100 0.115 0.000 1.007 63 T CB 1.514 70.436 68.868 0.089 0.000 1.225 63 T HN 1.199 nan 8.240 nan 0.000 0.515 64 G N 1.446 110.279 108.800 0.056 0.000 2.611 64 G HA2 -0.324 3.810 3.960 0.290 0.000 0.301 64 G HA3 -0.324 3.810 3.960 0.290 0.000 0.301 64 G C 0.502 175.408 174.900 0.009 0.000 1.233 64 G CA 0.841 45.959 45.100 0.029 0.000 0.993 64 G HN 0.828 nan 8.290 nan 0.000 0.553 65 D N 0.893 121.285 120.400 -0.012 0.000 2.190 65 D HA -0.037 4.777 4.640 0.290 0.000 0.200 65 D C 1.975 178.232 176.300 -0.071 0.000 0.992 65 D CA 1.533 55.512 54.000 -0.035 0.000 0.854 65 D CB -0.295 40.480 40.800 -0.043 0.000 0.936 65 D HN 0.449 nan 8.370 nan 0.000 0.462 66 D N -0.254 120.079 120.400 -0.112 0.000 2.312 66 D HA -0.073 4.741 4.640 0.290 0.000 0.211 66 D C 1.966 178.175 176.300 -0.151 0.000 0.964 66 D CA 0.058 53.898 54.000 -0.268 0.000 0.877 66 D CB 0.127 40.602 40.800 -0.542 0.000 0.924 66 D HN 0.136 nan 8.370 nan 0.000 0.515 67 L N 0.697 121.911 121.223 -0.014 0.000 2.217 67 L HA -0.044 4.470 4.340 0.290 0.000 0.211 67 L C 2.139 179.034 176.870 0.042 0.000 1.107 67 L CA 0.947 55.818 54.840 0.052 0.000 0.783 67 L CB -0.504 41.602 42.059 0.079 0.000 0.919 67 L HN -0.011 nan 8.230 nan 0.000 0.442 68 M N -0.376 119.232 119.600 0.014 0.000 2.117 68 M HA -0.090 4.564 4.480 0.290 0.000 0.262 68 M C -0.046 176.276 176.300 0.035 0.000 1.065 68 M CA 1.640 56.958 55.300 0.030 0.000 1.114 68 M CB -2.391 30.215 32.600 0.010 0.000 1.361 68 M HN 0.091 nan 8.290 nan 0.000 0.408 69 P HA -0.068 nan 4.420 nan 0.000 0.216 69 P C 1.991 179.304 177.300 0.023 0.000 1.150 69 P CA 1.038 64.143 63.100 0.009 0.000 0.837 69 P CB -0.158 31.527 31.700 -0.026 0.000 0.786 70 V N -0.446 119.485 119.914 0.030 0.000 2.307 70 V HA -0.241 4.053 4.120 0.290 0.000 0.245 70 V C 2.547 178.674 176.094 0.056 0.000 1.045 70 V CA 2.008 64.332 62.300 0.040 0.000 1.024 70 V CB -1.117 30.748 31.823 0.069 0.000 0.651 70 V HN 0.115 nan 8.190 nan 0.000 0.449 71 M N 0.356 120.020 119.600 0.107 0.000 2.108 71 M HA -0.239 4.415 4.480 0.290 0.000 0.261 71 M C 2.194 178.588 176.300 0.156 0.000 1.066 71 M CA 2.235 57.642 55.300 0.179 0.000 1.107 71 M CB -0.549 32.159 32.600 0.181 0.000 1.356 71 M HN 0.477 nan 8.290 nan 0.000 0.406 72 N N 0.052 118.825 118.700 0.123 0.000 2.120 72 N HA -0.263 4.651 4.740 0.290 0.000 0.188 72 N C 1.928 177.468 175.510 0.049 0.000 1.024 72 N CA 1.706 54.833 53.050 0.127 0.000 0.852 72 N CB -0.093 38.479 38.487 0.142 0.000 1.003 72 N HN 0.378 nan 8.380 nan 0.000 0.424 73 R N 0.915 121.418 120.500 0.006 0.000 2.073 73 R HA -0.020 4.494 4.340 0.290 0.000 0.234 73 R C 2.353 178.578 176.300 -0.125 0.000 1.134 73 R CA 1.111 57.182 56.100 -0.049 0.000 0.952 73 R CB -0.376 29.892 30.300 -0.053 0.000 0.850 73 R HN 0.246 nan 8.270 nan 0.000 0.433 74 L N -1.368 119.735 121.223 -0.201 0.000 2.072 74 L HA -0.085 4.429 4.340 0.290 0.000 0.205 74 L C 1.371 177.904 176.870 -0.562 0.000 1.079 74 L CA 1.375 55.919 54.840 -0.492 0.000 0.752 74 L CB -0.103 41.517 42.059 -0.731 0.000 0.906 74 L HN 0.317 nan 8.230 nan 0.000 0.436 75 Y N -1.756 118.566 120.300 0.038 0.000 2.476 75 Y HA 0.340 5.065 4.550 0.292 0.000 0.261 75 Y C 1.411 177.294 175.900 -0.028 0.000 1.077 75 Y CA -0.034 58.079 58.100 0.021 0.000 1.240 75 Y CB 0.595 39.077 38.460 0.038 0.000 1.317 75 Y HN 0.163 nan 8.280 nan 0.000 0.540 76 G N 2.011 110.862 108.800 0.084 0.000 2.692 76 G HA2 -0.348 3.786 3.960 0.290 0.000 0.248 76 G HA3 -0.348 3.786 3.960 0.290 0.000 0.248 76 G C -0.175 174.746 174.900 0.035 0.000 1.340 76 G CA 0.343 45.404 45.100 -0.065 0.000 0.896 76 G HN 0.542 nan 8.290 nan 0.000 0.570 77 F N -1.547 118.446 119.950 0.071 0.000 2.791 77 F HA 0.528 5.193 4.527 0.231 0.000 0.316 77 F C 1.065 176.899 175.800 0.057 0.000 1.134 77 F CA -0.556 57.479 58.000 0.059 0.000 1.222 77 F CB -0.061 38.966 39.000 0.046 0.000 1.034 77 F HN 0.185 nan 8.300 nan 0.000 0.516 78 N N 0.264 118.959 118.700 -0.010 0.000 2.373 78 N HA -0.030 4.884 4.740 0.290 0.000 0.181 78 N C -0.394 175.164 175.510 0.081 0.000 1.082 78 N CA 0.447 53.522 53.050 0.042 0.000 0.885 78 N CB 0.167 38.611 38.487 -0.072 0.000 0.977 78 N HN 0.443 nan 8.380 nan 0.000 0.462 79 D N 0.006 120.448 120.400 0.070 0.000 2.392 79 D HA 0.027 4.841 4.640 0.290 0.000 0.228 79 D C 0.458 176.816 176.300 0.096 0.000 1.074 79 D CA -0.508 53.532 54.000 0.067 0.000 0.838 79 D CB 0.853 41.655 40.800 0.003 0.000 1.067 79 D HN -0.108 nan 8.370 nan 0.000 0.511 80 F N 4.827 124.775 119.950 -0.004 0.000 2.091 80 F HA -0.206 4.355 4.527 0.056 0.000 0.299 80 F C 2.086 177.863 175.800 -0.039 0.000 1.103 80 F CA 1.629 59.625 58.000 -0.008 0.000 1.228 80 F CB 0.175 39.172 39.000 -0.005 0.000 0.984 80 F HN 0.328 nan 8.300 nan 0.000 0.477 81 K N -0.767 119.621 120.400 -0.020 0.000 2.097 81 K HA -0.127 4.367 4.320 0.290 0.000 0.206 81 K C 2.024 178.468 176.600 -0.261 0.000 1.049 81 K CA 1.913 58.097 56.287 -0.171 0.000 0.933 81 K CB -0.362 32.093 32.500 -0.074 0.000 0.717 81 K HN 0.259 nan 8.250 nan 0.000 0.442 82 T N 0.145 114.562 114.554 -0.228 0.000 2.770 82 T HA -0.076 4.448 4.350 0.290 0.000 0.263 82 T C 1.833 176.385 174.700 -0.247 0.000 1.039 82 T CA 1.107 63.019 62.100 -0.312 0.000 1.142 82 T CB -0.082 68.553 68.868 -0.388 0.000 0.868 82 T HN -0.076 nan 8.240 nan 0.000 0.435 83 V N 2.162 121.972 119.914 -0.173 0.000 2.287 83 V HA -0.190 4.104 4.120 0.290 0.000 0.248 83 V C 2.589 178.570 176.094 -0.188 0.000 1.053 83 V CA 1.408 63.638 62.300 -0.116 0.000 1.027 83 V CB -0.579 31.216 31.823 -0.047 0.000 0.646 83 V HN 0.447 nan 8.190 nan 0.000 0.447 84 M N -0.778 118.613 119.600 -0.349 0.000 2.279 84 M HA -0.110 4.544 4.480 0.290 0.000 0.264 84 M C 2.063 178.226 176.300 -0.228 0.000 1.062 84 M CA 1.357 56.442 55.300 -0.358 0.000 1.099 84 M CB -1.131 31.112 32.600 -0.596 0.000 1.394 84 M HN 0.244 nan 8.290 nan 0.000 0.426 85 K N 0.353 120.622 120.400 -0.219 0.000 2.280 85 K HA 0.024 4.519 4.320 0.290 0.000 0.202 85 K C 1.898 178.443 176.600 -0.092 0.000 1.047 85 K CA 1.048 57.234 56.287 -0.168 0.000 0.942 85 K CB -0.394 31.986 32.500 -0.201 0.000 0.739 85 K HN 0.338 nan 8.250 nan 0.000 0.457 86 A N 1.549 124.330 122.820 -0.065 0.000 2.042 86 A HA -0.238 4.256 4.320 0.290 0.000 0.222 86 A C 2.139 179.726 177.584 0.006 0.000 1.167 86 A CA 1.800 53.838 52.037 0.002 0.000 0.649 86 A CB -0.376 18.634 19.000 0.017 0.000 0.809 86 A HN 0.299 nan 8.150 nan 0.000 0.457 87 K N -0.445 119.939 120.400 -0.027 0.000 2.025 87 K HA -0.066 4.429 4.320 0.290 0.000 0.207 87 K C 2.227 178.830 176.600 0.005 0.000 1.049 87 K CA 1.147 57.427 56.287 -0.010 0.000 0.933 87 K CB -0.338 32.146 32.500 -0.027 0.000 0.714 87 K HN 0.380 nan 8.250 nan 0.000 0.438 88 A N 0.767 123.576 122.820 -0.018 0.000 1.933 88 A HA -0.112 4.382 4.320 0.290 0.000 0.218 88 A C 2.234 179.826 177.584 0.013 0.000 1.175 88 A CA 1.589 53.616 52.037 -0.017 0.000 0.628 88 A CB -0.626 18.340 19.000 -0.058 0.000 0.814 88 A HN 0.182 nan 8.150 nan 0.000 0.444 89 V N 1.252 121.188 119.914 0.037 0.000 2.295 89 V HA -0.292 4.003 4.120 0.290 0.000 0.246 89 V C 2.552 178.780 176.094 0.223 0.000 1.049 89 V CA 2.187 64.578 62.300 0.152 0.000 1.024 89 V CB -0.976 30.963 31.823 0.193 0.000 0.648 89 V HN 0.786 nan 8.190 nan 0.000 0.447 90 N N 0.271 119.053 118.700 0.136 0.000 2.069 90 N HA -0.221 4.693 4.740 0.290 0.000 0.191 90 N C 1.524 177.100 175.510 0.110 0.000 1.031 90 N CA 2.058 55.178 53.050 0.116 0.000 0.852 90 N CB -0.139 38.393 38.487 0.074 0.000 1.018 90 N HN 0.457 nan 8.380 nan 0.000 0.423 91 D N 0.459 120.909 120.400 0.085 0.000 2.117 91 D HA -0.078 4.736 4.640 0.290 0.000 0.197 91 D C 2.142 178.501 176.300 0.098 0.000 0.987 91 D CA 0.694 54.738 54.000 0.073 0.000 0.829 91 D CB -0.684 40.144 40.800 0.047 0.000 0.961 91 D HN 0.342 nan 8.370 nan 0.000 0.460 92 c N 0.942 119.614 118.600 0.120 0.000 2.446 92 c HA 0.020 4.764 4.570 0.290 0.000 0.277 92 c C 2.901 177.156 174.090 0.274 0.000 1.275 92 c CA 0.638 57.062 56.329 0.158 0.000 1.727 92 c CB -0.971 41.582 42.510 0.072 0.000 2.010 92 c HN 0.367 nan 8.230 nan 0.000 0.486 93 A N 1.328 124.341 122.820 0.322 0.000 1.908 93 A HA -0.210 4.285 4.320 0.290 0.000 0.218 93 A C 1.920 179.575 177.584 0.119 0.000 1.181 93 A CA 2.033 54.188 52.037 0.196 0.000 0.627 93 A CB -0.637 18.425 19.000 0.104 0.000 0.818 93 A HN 0.654 nan 8.150 nan 0.000 0.445 94 N N -0.504 118.260 118.700 0.107 0.000 2.166 94 N HA -0.186 4.728 4.740 0.290 0.000 0.186 94 N C 1.925 177.483 175.510 0.080 0.000 1.019 94 N CA 1.595 54.691 53.050 0.077 0.000 0.856 94 N CB -0.405 38.120 38.487 0.064 0.000 0.993 94 N HN 0.830 nan 8.380 nan 0.000 0.426 95 Q N 0.886 120.747 119.800 0.102 0.000 2.079 95 Q HA -0.081 4.433 4.340 0.290 0.000 0.200 95 Q C 1.822 177.904 176.000 0.136 0.000 0.974 95 Q CA 1.598 57.462 55.803 0.102 0.000 0.840 95 Q CB 0.192 28.991 28.738 0.100 0.000 0.898 95 Q HN 0.274 nan 8.270 nan 0.000 0.430 96 V N -2.112 117.914 119.914 0.187 0.000 3.052 96 V HA 0.138 4.432 4.120 0.290 0.000 0.254 96 V C 0.426 176.649 176.094 0.215 0.000 1.100 96 V CA 0.288 62.757 62.300 0.282 0.000 1.112 96 V CB -0.753 31.254 31.823 0.307 0.000 0.738 96 V HN 0.189 nan 8.190 nan 0.000 0.469 97 N N 1.326 120.094 118.700 0.115 0.000 2.458 97 N HA 0.404 5.318 4.740 0.290 0.000 0.258 97 N C 1.268 176.801 175.510 0.038 0.000 1.219 97 N CA 1.012 54.097 53.050 0.058 0.000 0.902 97 N CB 0.687 39.186 38.487 0.020 0.000 1.076 97 N HN 0.606 nan 8.380 nan 0.000 0.455 98 G N 1.245 110.059 108.800 0.023 0.000 2.320 98 G HA2 -0.378 3.756 3.960 0.290 0.000 0.242 98 G HA3 -0.378 3.756 3.960 0.290 0.000 0.242 98 G C 0.877 175.747 174.900 -0.049 0.000 1.033 98 G CA 0.368 45.462 45.100 -0.009 0.000 0.620 98 G HN 0.713 nan 8.290 nan 0.000 0.517 99 A N -0.902 121.867 122.820 -0.085 0.000 2.169 99 A HA 0.582 5.076 4.320 0.290 0.000 0.212 99 A C 0.520 177.717 177.584 -0.644 0.000 1.153 99 A CA 1.084 52.906 52.037 -0.359 0.000 0.756 99 A CB -0.003 18.717 19.000 -0.466 0.000 0.813 99 A HN 0.829 nan 8.150 nan 0.000 0.471 100 Y N -0.505 119.798 120.300 0.003 0.000 2.488 100 Y HA 0.328 5.052 4.550 0.290 0.000 0.330 100 Y C -1.738 174.160 175.900 -0.003 0.000 1.013 100 Y CA -2.249 55.854 58.100 0.004 0.000 1.304 100 Y CB 1.198 39.665 38.460 0.012 0.000 1.098 100 Y HN 0.084 nan 8.280 nan 0.000 0.498 101 P HA -0.185 nan 4.420 nan 0.000 0.218 101 P C 0.163 177.500 177.300 0.061 0.000 1.148 101 P CA 1.265 64.394 63.100 0.049 0.000 0.822 101 P CB 0.508 32.222 31.700 0.024 0.000 0.784 102 D N -0.218 120.235 120.400 0.087 0.000 2.312 102 D HA 0.048 4.862 4.640 0.290 0.000 0.252 102 D C 1.042 177.377 176.300 0.057 0.000 1.150 102 D CA -0.257 53.780 54.000 0.062 0.000 0.870 102 D CB 1.040 41.877 40.800 0.061 0.000 1.153 102 D HN -0.099 nan 8.370 nan 0.000 0.457 103 R N 2.185 122.702 120.500 0.028 0.000 2.127 103 R HA -0.114 4.400 4.340 0.290 0.000 0.238 103 R C 2.117 178.417 176.300 -0.000 0.000 1.134 103 R CA 1.433 57.539 56.100 0.009 0.000 0.975 103 R CB -0.157 30.141 30.300 -0.004 0.000 0.865 103 R HN 0.527 nan 8.270 nan 0.000 0.447 104 c N 0.407 119.009 118.600 0.003 0.000 2.475 104 c HA 0.008 4.752 4.570 0.290 0.000 0.279 104 c C 1.923 175.996 174.090 -0.027 0.000 1.322 104 c CA 0.120 56.445 56.329 -0.006 0.000 1.734 104 c CB -0.545 41.966 42.510 0.001 0.000 2.005 104 c HN 0.447 nan 8.230 nan 0.000 0.495 105 D N 1.154 121.539 120.400 -0.024 0.000 2.149 105 D HA -0.118 4.696 4.640 0.290 0.000 0.198 105 D C 1.929 178.075 176.300 -0.257 0.000 0.990 105 D CA 0.883 54.827 54.000 -0.093 0.000 0.839 105 D CB -0.562 40.251 40.800 0.022 0.000 0.948 105 D HN 0.334 nan 8.370 nan 0.000 0.460 106 L N 0.729 121.883 121.223 -0.114 0.000 2.012 106 L HA -0.173 4.341 4.340 0.290 0.000 0.210 106 L C 1.959 178.779 176.870 -0.084 0.000 1.073 106 L CA 1.460 56.238 54.840 -0.103 0.000 0.748 106 L CB -0.375 41.698 42.059 0.025 0.000 0.891 106 L HN -0.040 nan 8.230 nan 0.000 0.431 107 I N -0.401 120.150 120.570 -0.031 0.000 2.353 107 I HA -0.197 4.147 4.170 0.290 0.000 0.248 107 I C 2.449 178.596 176.117 0.051 0.000 1.119 107 I CA 1.116 62.452 61.300 0.060 0.000 1.417 107 I CB -1.389 36.637 38.000 0.043 0.000 1.078 107 I HN 0.333 nan 8.210 nan 0.000 0.421 108 K N 1.884 122.257 120.400 -0.045 0.000 2.032 108 K HA -0.156 4.338 4.320 0.290 0.000 0.209 108 K C 1.758 178.296 176.600 -0.103 0.000 1.048 108 K CA 1.671 57.917 56.287 -0.069 0.000 0.927 108 K CB -0.360 32.083 32.500 -0.095 0.000 0.712 108 K HN 0.285 nan 8.250 nan 0.000 0.441 109 N N -0.400 118.171 118.700 -0.215 0.000 2.142 109 N HA -0.145 4.769 4.740 0.290 0.000 0.186 109 N C 1.720 177.194 175.510 -0.060 0.000 1.023 109 N CA 1.297 54.210 53.050 -0.228 0.000 0.852 109 N CB -0.318 37.815 38.487 -0.590 0.000 0.998 109 N HN 0.205 nan 8.380 nan 0.000 0.424 110 F N 2.678 122.548 119.950 -0.134 0.000 2.065 110 F HA -0.244 4.455 4.527 0.287 0.000 0.298 110 F C 2.668 178.443 175.800 -0.043 0.000 1.112 110 F CA 2.153 60.119 58.000 -0.056 0.000 1.212 110 F CB -0.953 38.025 39.000 -0.038 0.000 0.975 110 F HN 0.047 nan 8.300 nan 0.000 0.476 111 T N -2.417 112.016 114.554 -0.201 0.000 2.821 111 T HA -0.153 4.371 4.350 0.290 0.000 0.267 111 T C 1.651 176.207 174.700 -0.241 0.000 1.046 111 T CA 1.391 63.310 62.100 -0.301 0.000 1.139 111 T CB -0.704 68.110 68.868 -0.091 0.000 0.871 111 T HN 0.229 nan 8.240 nan 0.000 0.454 112 D N 0.609 120.917 120.400 -0.154 0.000 2.117 112 D HA -0.059 4.756 4.640 0.290 0.000 0.197 112 D C 2.356 178.579 176.300 -0.128 0.000 0.987 112 D CA 0.957 54.887 54.000 -0.117 0.000 0.829 112 D CB -0.936 39.816 40.800 -0.079 0.000 0.961 112 D HN 0.498 nan 8.370 nan 0.000 0.460 113 c N 0.306 118.822 118.600 -0.140 0.000 2.432 113 c HA -0.107 4.637 4.570 0.290 0.000 0.277 113 c C 2.783 176.774 174.090 -0.166 0.000 1.249 113 c CA 0.628 56.889 56.329 -0.113 0.000 1.725 113 c CB -0.914 41.555 42.510 -0.068 0.000 2.028 113 c HN 0.119 nan 8.230 nan 0.000 0.477 114 V N 0.952 120.684 119.914 -0.304 0.000 2.343 114 V HA -0.178 4.117 4.120 0.290 0.000 0.247 114 V C 2.799 178.771 176.094 -0.202 0.000 1.051 114 V CA 2.316 64.434 62.300 -0.303 0.000 1.036 114 V CB -0.930 30.592 31.823 -0.501 0.000 0.654 114 V HN 0.559 nan 8.190 nan 0.000 0.451 115 R N 0.364 120.753 120.500 -0.186 0.000 2.096 115 R HA -0.142 4.372 4.340 0.290 0.000 0.235 115 R C 1.990 178.240 176.300 -0.084 0.000 1.127 115 R CA 1.954 57.975 56.100 -0.131 0.000 0.968 115 R CB -0.273 29.958 30.300 -0.116 0.000 0.861 115 R HN 0.673 nan 8.270 nan 0.000 0.440 116 N N -0.350 118.307 118.700 -0.072 0.000 2.457 116 N HA -0.026 4.888 4.740 0.290 0.000 0.180 116 N C -0.304 175.200 175.510 -0.010 0.000 1.050 116 N CA -0.010 53.021 53.050 -0.033 0.000 0.906 116 N CB 0.268 38.738 38.487 -0.028 0.000 0.968 116 N HN -0.003 nan 8.380 nan 0.000 0.445 117 S N 0.780 116.461 115.700 -0.032 0.000 2.528 117 S HA 0.037 4.681 4.470 0.290 0.000 0.277 117 S C -0.196 174.416 174.600 0.020 0.000 1.297 117 S CA -0.468 57.729 58.200 -0.005 0.000 1.052 117 S CB 0.484 63.657 63.200 -0.045 0.000 0.917 117 S HN 0.166 nan 8.310 nan 0.000 0.492 118 Y N 0.000 120.272 120.300 -0.046 0.000 2.660 118 Y HA 0.000 4.728 4.550 0.297 0.000 0.201 118 Y CA 0.000 58.075 58.100 -0.043 0.000 1.940 118 Y CB 0.000 38.443 38.460 -0.028 0.000 1.050 118 Y HN 0.000 nan 8.280 nan 0.000 0.758