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 2i39_1_F DATA FIRST_RESID -2 DATA SEQUENCE GSHMRTLLIR YILWRNDNDQ TYYNDDFKKL MLLDELVDDG DVCTLIKNMR DATA SEQUENCE MTLSDGPLLD RLNQPVNNIE DAKRMIAISA KVARDIGERS EIRWEESFTI DATA SEQUENCE LFRMIETYFD DLMIDLYG 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.937 174.900 0.062 0.000 0.946 -2 G CA 0.000 45.160 45.100 0.100 0.000 0.502 -1 S N 1.056 116.815 115.700 0.099 0.000 2.380 -1 S HA -0.245 4.225 4.470 -0.000 0.000 0.229 -1 S C 1.835 176.349 174.600 -0.144 0.000 1.043 -1 S CA 2.048 60.265 58.200 0.028 0.000 1.038 -1 S CB -0.703 62.509 63.200 0.021 0.000 0.872 -1 S HN 0.447 nan 8.310 nan 0.000 0.456 0 H N 0.709 119.676 119.070 -0.172 0.000 2.543 0 H HA 0.188 4.744 4.556 -0.000 0.000 0.286 0 H C 1.961 177.103 175.328 -0.311 0.000 1.037 0 H CA 1.288 57.212 56.048 -0.206 0.000 1.250 0 H CB -0.297 29.368 29.762 -0.162 0.000 1.373 0 H HN 0.292 nan 8.280 nan 0.000 0.580 1 M N -0.384 118.985 119.600 -0.384 0.000 2.213 1 M HA -0.140 4.339 4.480 -0.000 0.000 0.263 1 M C 2.273 178.129 176.300 -0.740 0.000 1.062 1 M CA 1.192 56.126 55.300 -0.609 0.000 1.105 1 M CB -0.599 31.381 32.600 -1.033 0.000 1.385 1 M HN 0.283 nan 8.290 nan 0.000 0.417 2 R N -0.405 119.548 120.500 -0.911 0.000 2.080 2 R HA -0.149 4.191 4.340 -0.000 0.000 0.236 2 R C 2.015 178.081 176.300 -0.390 0.000 1.137 2 R CA 2.223 57.827 56.100 -0.827 0.000 0.943 2 R CB -0.217 29.702 30.300 -0.636 0.000 0.846 2 R HN 0.274 nan 8.270 nan 0.000 0.431 3 T N 1.536 115.925 114.554 -0.274 0.000 2.777 3 T HA -0.121 4.228 4.350 -0.000 0.000 0.266 3 T C 1.645 176.301 174.700 -0.073 0.000 1.040 3 T CA 1.132 63.145 62.100 -0.146 0.000 1.141 3 T CB -0.209 68.582 68.868 -0.129 0.000 0.868 3 T HN 0.159 nan 8.240 nan 0.000 0.444 4 L N 1.151 122.330 121.223 -0.072 0.000 2.012 4 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 4 L C 2.131 179.056 176.870 0.093 0.000 1.073 4 L CA 1.696 56.559 54.840 0.037 0.000 0.748 4 L CB -0.744 41.310 42.059 -0.008 0.000 0.891 4 L HN 0.243 nan 8.230 nan 0.000 0.431 5 L N -1.040 120.204 121.223 0.036 0.000 2.083 5 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 5 L C 2.533 179.431 176.870 0.047 0.000 1.083 5 L CA 1.421 56.348 54.840 0.145 0.000 0.752 5 L CB -0.461 41.765 42.059 0.279 0.000 0.899 5 L HN 0.315 nan 8.230 nan 0.000 0.433 6 I N -0.535 119.963 120.570 -0.120 0.000 2.179 6 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 6 I C 2.769 178.778 176.117 -0.179 0.000 1.088 6 I CA 1.269 62.265 61.300 -0.507 0.000 1.357 6 I CB -0.260 37.425 38.000 -0.524 0.000 1.051 6 I HN 0.180 nan 8.210 nan 0.000 0.409 7 R N -0.344 120.146 120.500 -0.016 0.000 2.073 7 R HA -0.236 4.104 4.340 -0.000 0.000 0.234 7 R C 2.415 178.755 176.300 0.066 0.000 1.134 7 R CA 1.895 58.072 56.100 0.129 0.000 0.952 7 R CB -0.638 29.839 30.300 0.295 0.000 0.850 7 R HN 0.305 nan 8.270 nan 0.000 0.433 8 Y N 1.508 121.632 120.300 -0.292 0.000 2.053 8 Y HA -0.245 4.305 4.550 -0.000 0.000 0.277 8 Y C 1.913 177.618 175.900 -0.325 0.000 1.159 8 Y CA 1.576 59.183 58.100 -0.821 0.000 1.125 8 Y CB -0.463 37.658 38.460 -0.566 0.000 0.969 8 Y HN -0.050 nan 8.280 nan 0.000 0.492 9 I N -0.277 120.068 120.570 -0.374 0.000 2.226 9 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 9 I C 2.438 178.273 176.117 -0.469 0.000 1.100 9 I CA 1.318 62.363 61.300 -0.426 0.000 1.374 9 I CB -0.471 37.496 38.000 -0.055 0.000 1.057 9 I HN 0.256 nan 8.210 nan 0.000 0.413 10 L N -0.833 120.198 121.223 -0.321 0.000 2.131 10 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 10 L C 2.444 179.168 176.870 -0.244 0.000 1.092 10 L CA 1.328 55.939 54.840 -0.381 0.000 0.759 10 L CB -0.594 41.334 42.059 -0.218 0.000 0.903 10 L HN 0.474 nan 8.230 nan 0.000 0.435 11 W N 1.004 122.140 121.300 -0.273 0.000 2.388 11 W HA -0.133 4.527 4.660 -0.000 0.000 0.294 11 W C 2.554 178.969 176.519 -0.173 0.000 1.212 11 W CA 0.837 58.118 57.345 -0.107 0.000 1.271 11 W CB -0.048 29.459 29.460 0.078 0.000 1.126 11 W HN -0.115 nan 8.180 nan 0.000 0.535 12 R N 0.444 120.581 120.500 -0.605 0.000 2.152 12 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 12 R C 1.673 177.650 176.300 -0.537 0.000 1.117 12 R CA 1.610 57.263 56.100 -0.746 0.000 0.981 12 R CB -1.515 28.402 30.300 -0.638 0.000 0.870 12 R HN 0.369 nan 8.270 nan 0.000 0.451 13 N N 1.119 119.545 118.700 -0.457 0.000 2.250 13 N HA -0.135 4.605 4.740 -0.000 0.000 0.181 13 N C 0.828 176.200 175.510 -0.230 0.000 1.017 13 N CA 1.605 54.467 53.050 -0.313 0.000 0.866 13 N CB 0.087 38.345 38.487 -0.382 0.000 0.985 13 N HN 0.243 nan 8.380 nan 0.000 0.429 14 D N -1.732 118.520 120.400 -0.247 0.000 2.479 14 D HA 0.024 4.664 4.640 -0.000 0.000 0.216 14 D C -0.142 176.067 176.300 -0.151 0.000 1.110 14 D CA -0.136 53.779 54.000 -0.141 0.000 0.841 14 D CB -1.146 39.622 40.800 -0.053 0.000 1.040 14 D HN 0.339 nan 8.370 nan 0.000 0.505 15 N N 0.600 119.086 118.700 -0.358 0.000 2.708 15 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 15 N C -1.075 174.483 175.510 0.080 0.000 1.097 15 N CA 0.490 53.330 53.050 -0.349 0.000 0.710 15 N CB -0.872 37.465 38.487 -0.249 0.000 1.032 15 N HN 0.257 nan 8.380 nan 0.000 0.551 16 D N 1.172 121.722 120.400 0.249 0.000 2.352 16 D HA 0.073 4.712 4.640 -0.000 0.000 0.245 16 D C 1.177 177.767 176.300 0.484 0.000 1.224 16 D CA -0.051 54.160 54.000 0.353 0.000 0.879 16 D CB 1.296 42.359 40.800 0.438 0.000 1.057 16 D HN 0.316 nan 8.370 nan 0.000 0.491 17 Q N 2.111 122.112 119.800 0.335 0.000 2.248 17 Q HA -0.152 4.188 4.340 -0.000 0.000 0.208 17 Q C 1.448 177.534 176.000 0.144 0.000 0.984 17 Q CA 1.695 57.661 55.803 0.272 0.000 0.875 17 Q CB -0.099 28.716 28.738 0.127 0.000 0.910 17 Q HN 0.497 nan 8.270 nan 0.000 0.433 18 T N -0.640 113.929 114.554 0.025 0.000 2.849 18 T HA -0.153 4.197 4.350 -0.000 0.000 0.270 18 T C 0.360 174.814 174.700 -0.412 0.000 1.066 18 T CA 1.358 63.308 62.100 -0.250 0.000 1.130 18 T CB -0.232 68.357 68.868 -0.464 0.000 0.864 18 T HN 0.389 nan 8.240 nan 0.000 0.481 19 Y N -0.976 119.438 120.300 0.189 0.000 2.467 19 Y HA 0.374 4.924 4.550 -0.000 0.000 0.250 19 Y C 0.518 176.458 175.900 0.068 0.000 1.155 19 Y CA -1.821 56.382 58.100 0.172 0.000 1.249 19 Y CB -0.255 38.368 38.460 0.272 0.000 1.146 19 Y HN 0.217 nan 8.280 nan 0.000 0.524 20 Y N 1.800 122.044 120.300 -0.092 0.000 2.379 20 Y HA 0.268 4.818 4.550 -0.000 0.000 0.337 20 Y C -0.387 175.116 175.900 -0.662 0.000 1.238 20 Y CA -0.231 57.534 58.100 -0.558 0.000 1.405 20 Y CB 0.425 38.617 38.460 -0.447 0.000 1.310 20 Y HN 0.052 nan 8.280 nan 0.000 0.569 21 N N 3.523 120.976 118.700 -2.078 0.000 2.235 21 N HA 0.161 4.901 4.740 -0.000 0.000 0.293 21 N C -0.418 174.120 175.510 -1.621 0.000 1.083 21 N CA -0.664 51.459 53.050 -1.545 0.000 0.801 21 N CB 1.560 39.189 38.487 -1.431 0.000 1.559 21 N HN 0.607 nan 8.380 nan 0.000 0.472 22 D N 0.290 120.260 120.400 -0.717 0.000 2.158 22 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 22 D C 0.548 176.672 176.300 -0.293 0.000 0.995 22 D CA 1.390 55.194 54.000 -0.328 0.000 0.846 22 D CB 0.053 40.770 40.800 -0.138 0.000 0.941 22 D HN 0.556 nan 8.370 nan 0.000 0.456 23 D N -0.314 119.869 120.400 -0.361 0.000 2.351 23 D HA -0.121 4.518 4.640 -0.000 0.000 0.216 23 D C 1.618 177.973 176.300 0.091 0.000 0.968 23 D CA 0.249 54.177 54.000 -0.120 0.000 0.899 23 D CB -0.234 40.420 40.800 -0.243 0.000 0.907 23 D HN 0.225 nan 8.370 nan 0.000 0.514 24 F N 1.276 121.045 119.950 -0.303 0.000 2.407 24 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 24 F C 2.011 177.758 175.800 -0.089 0.000 1.097 24 F CA 0.205 58.051 58.000 -0.257 0.000 1.422 24 F CB -0.509 38.225 39.000 -0.443 0.000 1.067 24 F HN -0.031 nan 8.300 nan 0.000 0.539 25 K N 0.278 120.773 120.400 0.158 0.000 2.020 25 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 25 K C 2.078 178.726 176.600 0.080 0.000 1.050 25 K CA 1.311 57.697 56.287 0.163 0.000 0.929 25 K CB -0.167 32.415 32.500 0.137 0.000 0.714 25 K HN 0.016 nan 8.250 nan 0.000 0.443 26 K N 1.100 121.514 120.400 0.023 0.000 2.097 26 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 26 K C 2.190 178.699 176.600 -0.152 0.000 1.049 26 K CA 1.133 57.357 56.287 -0.105 0.000 0.933 26 K CB -0.413 31.905 32.500 -0.303 0.000 0.717 26 K HN 0.186 nan 8.250 nan 0.000 0.442 27 L N 0.285 121.388 121.223 -0.199 0.000 2.083 27 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 27 L C 2.530 179.289 176.870 -0.184 0.000 1.083 27 L CA 0.990 55.607 54.840 -0.371 0.000 0.752 27 L CB -0.314 41.153 42.059 -0.987 0.000 0.899 27 L HN 0.158 nan 8.230 nan 0.000 0.433 28 M N -0.763 118.838 119.600 0.001 0.000 2.374 28 M HA -0.180 4.300 4.480 -0.000 0.000 0.264 28 M C 2.022 178.392 176.300 0.117 0.000 1.067 28 M CA 1.309 56.728 55.300 0.199 0.000 1.103 28 M CB -0.147 32.642 32.600 0.314 0.000 1.402 28 M HN 0.280 nan 8.290 nan 0.000 0.444 29 L N -0.461 120.793 121.223 0.050 0.000 2.362 29 L HA -0.174 4.166 4.340 -0.000 0.000 0.219 29 L C 1.863 178.749 176.870 0.027 0.000 1.134 29 L CA 0.257 55.117 54.840 0.033 0.000 0.807 29 L CB -0.435 41.624 42.059 0.000 0.000 0.927 29 L HN 0.274 nan 8.230 nan 0.000 0.447 30 L N -0.426 120.812 121.223 0.025 0.000 2.465 30 L HA -0.137 4.203 4.340 -0.000 0.000 0.224 30 L C 1.820 178.724 176.870 0.056 0.000 1.145 30 L CA 1.276 56.134 54.840 0.030 0.000 0.834 30 L CB -0.754 41.322 42.059 0.028 0.000 0.944 30 L HN 0.148 nan 8.230 nan 0.000 0.451 31 D N 0.066 120.514 120.400 0.079 0.000 2.116 31 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 31 D C 2.050 178.380 176.300 0.051 0.000 0.998 31 D CA 1.476 55.523 54.000 0.077 0.000 0.836 31 D CB -0.034 40.820 40.800 0.090 0.000 0.951 31 D HN 0.578 nan 8.370 nan 0.000 0.449 32 E N 0.570 120.795 120.200 0.043 0.000 2.273 32 E HA -0.189 4.160 4.350 -0.000 0.000 0.198 32 E C 1.906 178.521 176.600 0.025 0.000 1.002 32 E CA 0.679 57.097 56.400 0.031 0.000 0.828 32 E CB -0.525 29.190 29.700 0.026 0.000 0.747 32 E HN 0.335 nan 8.360 nan 0.000 0.491 33 L N 1.066 122.305 121.223 0.026 0.000 2.465 33 L HA 0.042 4.382 4.340 -0.000 0.000 0.224 33 L C 0.381 177.263 176.870 0.020 0.000 1.145 33 L CA 0.129 54.981 54.840 0.020 0.000 0.834 33 L CB 0.264 42.334 42.059 0.019 0.000 0.944 33 L HN 0.012 nan 8.230 nan 0.000 0.451 34 V N -0.795 119.134 119.914 0.026 0.000 2.540 34 V HA 0.209 4.329 4.120 -0.000 0.000 0.302 34 V C -0.573 175.533 176.094 0.019 0.000 1.035 34 V CA -0.976 61.338 62.300 0.022 0.000 0.873 34 V CB 2.164 34.004 31.823 0.028 0.000 0.992 34 V HN -0.080 nan 8.190 nan 0.000 0.428 35 D N 2.959 123.367 120.400 0.014 0.000 2.325 35 D HA 0.116 4.756 4.640 -0.000 0.000 0.251 35 D C 0.905 177.211 176.300 0.010 0.000 1.196 35 D CA -0.021 53.986 54.000 0.011 0.000 0.866 35 D CB 1.324 42.129 40.800 0.008 0.000 1.101 35 D HN 0.508 nan 8.370 nan 0.000 0.476 36 D N 2.956 123.362 120.400 0.010 0.000 2.149 36 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 36 D C 1.983 178.285 176.300 0.004 0.000 1.001 36 D CA 1.487 55.492 54.000 0.007 0.000 0.849 36 D CB -0.274 40.531 40.800 0.007 0.000 0.939 36 D HN 0.678 nan 8.370 nan 0.000 0.449 37 G N 0.416 109.218 108.800 0.003 0.000 2.442 37 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 37 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 37 G C 1.455 176.355 174.900 -0.000 0.000 1.141 37 G CA 1.091 46.192 45.100 0.001 0.000 0.763 37 G HN 0.229 nan 8.290 nan 0.000 0.554 38 D N 0.117 120.518 120.400 0.001 0.000 2.144 38 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 38 D C 2.636 178.935 176.300 -0.001 0.000 0.978 38 D CA 0.721 54.721 54.000 0.000 0.000 0.833 38 D CB -0.183 40.619 40.800 0.002 0.000 0.961 38 D HN 0.186 nan 8.370 nan 0.000 0.470 39 V N 0.001 119.916 119.914 0.001 0.000 2.358 39 V HA -0.208 3.911 4.120 -0.000 0.000 0.246 39 V C 2.882 178.974 176.094 -0.004 0.000 1.047 39 V CA 1.469 63.770 62.300 0.000 0.000 1.035 39 V CB -0.555 31.270 31.823 0.004 0.000 0.658 39 V HN 0.420 nan 8.190 nan 0.000 0.452 40 C N 0.145 119.442 119.300 -0.004 0.000 2.413 40 C HA -0.187 4.273 4.460 -0.000 0.000 0.277 40 C C 3.014 177.999 174.990 -0.009 0.000 1.265 40 C CA 2.065 61.079 59.018 -0.007 0.000 1.752 40 C CB -1.175 26.562 27.740 -0.005 0.000 1.998 40 C HN 0.636 nan 8.230 nan 0.000 0.489 41 T N 0.674 115.223 114.554 -0.008 0.000 2.867 41 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 41 T C 1.531 176.222 174.700 -0.014 0.000 1.057 41 T CA 1.368 63.462 62.100 -0.011 0.000 1.136 41 T CB -0.275 68.588 68.868 -0.009 0.000 0.874 41 T HN 0.464 nan 8.240 nan 0.000 0.466 42 L N 1.141 122.356 121.223 -0.014 0.000 2.044 42 L HA 0.076 4.416 4.340 -0.000 0.000 0.205 42 L C 2.050 178.906 176.870 -0.024 0.000 1.075 42 L CA 1.363 56.192 54.840 -0.019 0.000 0.747 42 L CB -0.747 41.303 42.059 -0.016 0.000 0.903 42 L HN 0.131 nan 8.230 nan 0.000 0.435 43 I N -0.020 120.538 120.570 -0.019 0.000 2.151 43 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 43 I C 2.480 178.582 176.117 -0.025 0.000 1.080 43 I CA 1.480 62.767 61.300 -0.022 0.000 1.339 43 I CB -1.102 36.889 38.000 -0.015 0.000 1.039 43 I HN 0.356 nan 8.210 nan 0.000 0.409 44 K N 0.396 120.783 120.400 -0.021 0.000 2.063 44 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 44 K C 1.858 178.443 176.600 -0.025 0.000 1.048 44 K CA 1.308 57.582 56.287 -0.021 0.000 0.928 44 K CB -0.120 32.370 32.500 -0.017 0.000 0.713 44 K HN 0.341 nan 8.250 nan 0.000 0.442 45 N N 0.608 119.292 118.700 -0.027 0.000 2.188 45 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 45 N C 1.747 177.234 175.510 -0.039 0.000 1.018 45 N CA 1.256 54.288 53.050 -0.030 0.000 0.858 45 N CB -0.060 38.409 38.487 -0.029 0.000 0.989 45 N HN 0.220 nan 8.380 nan 0.000 0.426 46 M N 0.441 120.014 119.600 -0.045 0.000 2.117 46 M HA -0.087 4.393 4.480 -0.000 0.000 0.262 46 M C 2.061 178.329 176.300 -0.054 0.000 1.065 46 M CA 1.421 56.685 55.300 -0.059 0.000 1.114 46 M CB -0.139 32.420 32.600 -0.070 0.000 1.361 46 M HN 0.019 nan 8.290 nan 0.000 0.408 47 R N -0.476 119.998 120.500 -0.044 0.000 2.148 47 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 47 R C 2.007 178.286 176.300 -0.034 0.000 1.088 47 R CA 0.919 56.996 56.100 -0.039 0.000 0.985 47 R CB -0.088 30.193 30.300 -0.031 0.000 0.880 47 R HN 0.325 nan 8.270 nan 0.000 0.451 48 M N -0.059 119.522 119.600 -0.032 0.000 2.419 48 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 48 M C 1.911 178.192 176.300 -0.031 0.000 1.082 48 M CA 1.384 56.667 55.300 -0.028 0.000 1.119 48 M CB -0.502 32.083 32.600 -0.024 0.000 1.398 48 M HN 0.146 nan 8.290 nan 0.000 0.453 49 T N -3.369 111.162 114.554 -0.038 0.000 3.060 49 T HA 0.220 4.570 4.350 -0.000 0.000 0.249 49 T C 1.001 175.673 174.700 -0.047 0.000 1.079 49 T CA -0.280 61.796 62.100 -0.040 0.000 1.013 49 T CB 0.079 68.920 68.868 -0.044 0.000 0.975 49 T HN 0.327 nan 8.240 nan 0.000 0.518 50 L N 2.077 123.271 121.223 -0.049 0.000 3.660 50 L HA -0.206 4.134 4.340 -0.000 0.000 0.440 50 L C 0.077 176.905 176.870 -0.070 0.000 1.262 50 L CA 0.681 55.489 54.840 -0.055 0.000 0.837 50 L CB -2.094 39.938 42.059 -0.046 0.000 1.689 50 L HN 0.874 nan 8.230 nan 0.000 0.890 51 S N -2.563 113.087 115.700 -0.083 0.000 2.636 51 S HA 0.460 4.929 4.470 -0.000 0.000 0.266 51 S C 0.235 174.756 174.600 -0.131 0.000 1.147 51 S CA -0.278 57.858 58.200 -0.107 0.000 0.815 51 S CB 1.577 64.722 63.200 -0.092 0.000 1.119 51 S HN 0.215 nan 8.310 nan 0.000 0.470 52 D N 0.152 120.451 120.400 -0.169 0.000 2.340 52 D HA 0.171 4.811 4.640 -0.000 0.000 0.220 52 D C 1.714 177.923 176.300 -0.152 0.000 1.039 52 D CA 0.697 54.575 54.000 -0.203 0.000 0.866 52 D CB -0.952 39.665 40.800 -0.305 0.000 0.913 52 D HN 0.733 nan 8.370 nan 0.000 0.523 53 G N 2.152 110.881 108.800 -0.118 0.000 2.649 53 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 53 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 53 G C -0.529 174.324 174.900 -0.078 0.000 1.189 53 G CA 1.014 46.060 45.100 -0.090 0.000 0.777 53 G HN 0.352 nan 8.290 nan 0.000 0.602 54 P HA -0.082 nan 4.420 nan 0.000 0.216 54 P C 2.049 179.313 177.300 -0.060 0.000 1.150 54 P CA 0.586 63.651 63.100 -0.058 0.000 0.843 54 P CB -0.095 31.574 31.700 -0.053 0.000 0.787 55 L N -0.823 120.351 121.223 -0.082 0.000 2.072 55 L HA -0.093 4.246 4.340 -0.000 0.000 0.205 55 L C 1.954 178.778 176.870 -0.078 0.000 1.079 55 L CA 1.832 56.623 54.840 -0.081 0.000 0.752 55 L CB -1.202 40.784 42.059 -0.122 0.000 0.906 55 L HN -0.000 nan 8.230 nan 0.000 0.436 56 L N -0.207 120.960 121.223 -0.094 0.000 2.131 56 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 56 L C 2.312 179.150 176.870 -0.053 0.000 1.092 56 L CA 1.109 55.901 54.840 -0.081 0.000 0.759 56 L CB -0.679 41.325 42.059 -0.090 0.000 0.903 56 L HN 0.251 nan 8.230 nan 0.000 0.435 57 D N -0.051 120.320 120.400 -0.048 0.000 2.117 57 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 57 D C 2.252 178.537 176.300 -0.026 0.000 0.982 57 D CA 0.937 54.917 54.000 -0.034 0.000 0.828 57 D CB -0.080 40.700 40.800 -0.032 0.000 0.967 57 D HN 0.072 nan 8.370 nan 0.000 0.464 58 R N 0.835 121.319 120.500 -0.027 0.000 2.148 58 R HA 0.017 4.357 4.340 -0.000 0.000 0.227 58 R C 2.104 178.397 176.300 -0.012 0.000 1.103 58 R CA 0.752 56.841 56.100 -0.018 0.000 0.983 58 R CB -0.575 29.715 30.300 -0.016 0.000 0.874 58 R HN 0.197 nan 8.270 nan 0.000 0.451 59 L N -0.516 120.697 121.223 -0.017 0.000 2.341 59 L HA 0.087 4.426 4.340 -0.000 0.000 0.214 59 L C 1.070 177.936 176.870 -0.006 0.000 1.115 59 L CA 0.776 55.610 54.840 -0.009 0.000 0.820 59 L CB -0.231 41.818 42.059 -0.018 0.000 0.944 59 L HN 0.169 nan 8.230 nan 0.000 0.452 60 N N -0.429 118.265 118.700 -0.011 0.000 2.521 60 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 60 N C 0.152 175.661 175.510 -0.001 0.000 1.146 60 N CA 0.137 53.184 53.050 -0.005 0.000 0.893 60 N CB 0.183 38.664 38.487 -0.010 0.000 0.975 60 N HN 0.345 nan 8.380 nan 0.000 0.451 61 Q N 1.251 121.050 119.800 -0.002 0.000 2.340 61 Q HA 0.171 4.511 4.340 -0.000 0.000 0.249 61 Q C -2.175 173.827 176.000 0.003 0.000 0.957 61 Q CA -1.725 54.077 55.803 -0.001 0.000 0.882 61 Q CB 0.443 29.179 28.738 -0.003 0.000 1.235 61 Q HN 0.182 nan 8.270 nan 0.000 0.439 62 P HA -0.021 nan 4.420 nan 0.000 0.266 62 P C -0.914 176.389 177.300 0.003 0.000 1.195 62 P CA 0.186 63.293 63.100 0.012 0.000 0.768 62 P CB 0.607 32.315 31.700 0.014 0.000 0.838 63 V N 4.079 123.999 119.914 0.010 0.000 2.409 63 V HA 0.226 4.346 4.120 -0.000 0.000 0.290 63 V C 0.704 176.815 176.094 0.029 0.000 1.017 63 V CA -0.161 62.122 62.300 -0.028 0.000 0.841 63 V CB 0.858 32.640 31.823 -0.068 0.000 1.003 63 V HN 0.528 nan 8.190 nan 0.000 0.426 64 N N 2.611 121.326 118.700 0.025 0.000 2.360 64 N HA 0.124 4.864 4.740 -0.000 0.000 0.211 64 N C 0.495 176.096 175.510 0.151 0.000 1.147 64 N CA -0.185 52.931 53.050 0.111 0.000 0.866 64 N CB 0.500 39.028 38.487 0.068 0.000 1.206 64 N HN 0.535 nan 8.380 nan 0.000 0.478 65 N N 0.879 119.592 118.700 0.023 0.000 2.443 65 N HA 0.238 4.978 4.740 -0.000 0.000 0.293 65 N C 0.358 175.778 175.510 -0.151 0.000 1.159 65 N CA -0.329 52.740 53.050 0.032 0.000 0.904 65 N CB 1.868 40.360 38.487 0.008 0.000 1.214 65 N HN 0.001 nan 8.380 nan 0.000 0.513 66 I N 1.382 121.953 120.570 0.002 0.000 2.614 66 I HA -0.122 4.048 4.170 -0.000 0.000 0.258 66 I C 1.229 177.271 176.117 -0.125 0.000 1.189 66 I CA 1.106 62.347 61.300 -0.098 0.000 1.462 66 I CB 0.301 38.411 38.000 0.183 0.000 1.092 66 I HN 0.490 nan 8.210 nan 0.000 0.442 67 E N 0.790 120.949 120.200 -0.068 0.000 2.152 67 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 67 E C 1.580 178.136 176.600 -0.074 0.000 0.983 67 E CA 0.853 57.225 56.400 -0.047 0.000 0.818 67 E CB -0.212 29.477 29.700 -0.018 0.000 0.758 67 E HN 0.576 nan 8.360 nan 0.000 0.467 68 D N 0.882 121.211 120.400 -0.117 0.000 2.144 68 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 68 D C 1.855 178.074 176.300 -0.135 0.000 0.978 68 D CA 1.271 55.205 54.000 -0.111 0.000 0.833 68 D CB -0.179 40.550 40.800 -0.119 0.000 0.961 68 D HN 0.120 nan 8.370 nan 0.000 0.470 69 A N 1.478 124.148 122.820 -0.250 0.000 1.865 69 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 69 A C 2.061 179.619 177.584 -0.044 0.000 1.191 69 A CA 1.677 53.596 52.037 -0.196 0.000 0.623 69 A CB -0.478 18.321 19.000 -0.335 0.000 0.826 69 A HN 0.149 nan 8.150 nan 0.000 0.444 70 K N -1.007 119.370 120.400 -0.038 0.000 2.074 70 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 70 K C 2.357 178.971 176.600 0.023 0.000 1.048 70 K CA 1.750 58.042 56.287 0.009 0.000 0.926 70 K CB -0.181 32.318 32.500 -0.003 0.000 0.713 70 K HN 0.369 nan 8.250 nan 0.000 0.444 71 R N 0.820 121.321 120.500 0.002 0.000 2.073 71 R HA -0.020 4.320 4.340 -0.000 0.000 0.234 71 R C 2.251 178.568 176.300 0.028 0.000 1.134 71 R CA 1.447 57.555 56.100 0.013 0.000 0.952 71 R CB -0.131 30.166 30.300 -0.004 0.000 0.850 71 R HN 0.136 nan 8.270 nan 0.000 0.433 72 M N -0.354 119.260 119.600 0.023 0.000 2.279 72 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 72 M C 1.736 178.084 176.300 0.080 0.000 1.062 72 M CA 1.413 56.737 55.300 0.040 0.000 1.099 72 M CB 0.058 32.676 32.600 0.029 0.000 1.394 72 M HN 0.225 nan 8.290 nan 0.000 0.426 73 I N -0.637 119.995 120.570 0.104 0.000 2.233 73 I HA -0.210 3.959 4.170 -0.000 0.000 0.243 73 I C 2.466 178.681 176.117 0.163 0.000 1.093 73 I CA 1.131 62.527 61.300 0.160 0.000 1.380 73 I CB -0.420 37.684 38.000 0.172 0.000 1.067 73 I HN 0.252 nan 8.210 nan 0.000 0.413 74 A N 0.415 123.310 122.820 0.124 0.000 1.969 74 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 74 A C 2.223 179.858 177.584 0.084 0.000 1.169 74 A CA 1.312 53.420 52.037 0.118 0.000 0.635 74 A CB -0.586 18.465 19.000 0.085 0.000 0.810 74 A HN 0.391 nan 8.150 nan 0.000 0.445 75 I N -0.468 120.142 120.570 0.067 0.000 2.353 75 I HA -0.114 4.056 4.170 -0.000 0.000 0.248 75 I C 2.411 178.562 176.117 0.055 0.000 1.119 75 I CA 1.744 63.073 61.300 0.048 0.000 1.417 75 I CB -0.206 37.814 38.000 0.034 0.000 1.078 75 I HN 0.196 nan 8.210 nan 0.000 0.421 76 S N 0.761 116.508 115.700 0.077 0.000 2.355 76 S HA -0.115 4.355 4.470 -0.000 0.000 0.222 76 S C 2.203 176.838 174.600 0.058 0.000 1.031 76 S CA 1.227 59.486 58.200 0.097 0.000 0.993 76 S CB -0.663 62.616 63.200 0.132 0.000 0.859 76 S HN 0.639 nan 8.310 nan 0.000 0.453 77 A N 1.992 124.830 122.820 0.029 0.000 1.902 77 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 77 A C 2.086 179.622 177.584 -0.079 0.000 1.181 77 A CA 1.260 53.238 52.037 -0.098 0.000 0.623 77 A CB -0.354 18.634 19.000 -0.020 0.000 0.818 77 A HN 0.256 nan 8.150 nan 0.000 0.443 78 K N -0.323 120.073 120.400 -0.006 0.000 2.057 78 K HA -0.043 4.276 4.320 -0.000 0.000 0.206 78 K C 2.019 178.615 176.600 -0.006 0.000 1.050 78 K CA 1.273 57.556 56.287 -0.007 0.000 0.935 78 K CB -0.711 31.798 32.500 0.016 0.000 0.715 78 K HN 0.348 nan 8.250 nan 0.000 0.439 79 V N 1.629 121.556 119.914 0.021 0.000 2.358 79 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 79 V C 2.483 178.624 176.094 0.079 0.000 1.047 79 V CA 1.872 64.198 62.300 0.043 0.000 1.035 79 V CB -0.719 31.139 31.823 0.057 0.000 0.658 79 V HN 0.287 nan 8.190 nan 0.000 0.452 80 A N -0.001 122.878 122.820 0.098 0.000 1.917 80 A HA -0.300 4.019 4.320 -0.000 0.000 0.219 80 A C 2.415 179.973 177.584 -0.043 0.000 1.182 80 A CA 2.304 54.388 52.037 0.080 0.000 0.633 80 A CB -0.607 18.258 19.000 -0.225 0.000 0.819 80 A HN 0.503 nan 8.150 nan 0.000 0.448 81 R N -0.480 119.958 120.500 -0.103 0.000 2.070 81 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 81 R C 1.226 177.486 176.300 -0.067 0.000 1.137 81 R CA 1.901 57.924 56.100 -0.128 0.000 0.945 81 R CB -0.354 29.865 30.300 -0.135 0.000 0.845 81 R HN 0.468 nan 8.270 nan 0.000 0.430 82 D N 0.329 120.709 120.400 -0.034 0.000 2.234 82 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 82 D C 1.747 178.043 176.300 -0.006 0.000 0.962 82 D CA 0.519 54.507 54.000 -0.020 0.000 0.855 82 D CB -0.059 40.733 40.800 -0.014 0.000 0.951 82 D HN 0.227 nan 8.370 nan 0.000 0.500 83 I N 0.594 121.173 120.570 0.015 0.000 2.493 83 I HA 0.023 4.193 4.170 -0.000 0.000 0.254 83 I C 0.836 176.967 176.117 0.022 0.000 1.160 83 I CA 0.929 62.242 61.300 0.022 0.000 1.445 83 I CB -0.273 37.757 38.000 0.049 0.000 1.086 83 I HN 0.100 nan 8.210 nan 0.000 0.433 84 G N 0.436 109.249 108.800 0.022 0.000 2.719 84 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 84 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 84 G C 0.497 175.421 174.900 0.041 0.000 1.201 84 G CA 0.011 45.118 45.100 0.012 0.000 0.768 84 G HN 0.550 nan 8.290 nan 0.000 0.629 85 E N 0.658 120.870 120.200 0.019 0.000 2.268 85 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 85 E C 2.108 178.743 176.600 0.057 0.000 0.995 85 E CA 0.996 57.419 56.400 0.038 0.000 0.836 85 E CB 0.043 29.745 29.700 0.003 0.000 0.763 85 E HN 0.591 nan 8.360 nan 0.000 0.491 86 R N 1.010 121.532 120.500 0.036 0.000 2.280 86 R HA 0.101 4.441 4.340 -0.000 0.000 0.207 86 R C 0.285 176.602 176.300 0.028 0.000 1.043 86 R CA 0.311 56.428 56.100 0.029 0.000 1.006 86 R CB 0.085 30.394 30.300 0.014 0.000 0.885 86 R HN 0.001 nan 8.270 nan 0.000 0.467 87 S N 1.891 117.614 115.700 0.038 0.000 2.546 87 S HA -0.022 4.447 4.470 -0.000 0.000 0.290 87 S C -0.024 174.572 174.600 -0.007 0.000 1.262 87 S CA 0.232 58.435 58.200 0.006 0.000 1.083 87 S CB 0.541 63.745 63.200 0.005 0.000 0.859 87 S HN 0.202 nan 8.310 nan 0.000 0.495 88 E N 2.825 122.993 120.200 -0.054 0.000 1.979 88 E HA 0.181 4.530 4.350 -0.000 0.000 0.285 88 E C -0.508 175.988 176.600 -0.174 0.000 1.188 88 E CA 0.050 56.407 56.400 -0.072 0.000 1.214 88 E CB -0.041 29.626 29.700 -0.055 0.000 1.210 88 E HN 0.515 nan 8.360 nan 0.000 0.477 89 I N 1.598 121.989 120.570 -0.298 0.000 2.412 89 I HA 0.227 4.397 4.170 -0.000 0.000 0.296 89 I C 0.690 176.440 176.117 -0.612 0.000 0.987 89 I CA -0.777 60.156 61.300 -0.612 0.000 1.180 89 I CB 1.360 38.641 38.000 -1.199 0.000 1.340 89 I HN 0.121 nan 8.210 nan 0.000 0.455 90 R N 5.242 125.468 120.500 -0.456 0.000 3.268 90 R HA 0.058 4.398 4.340 -0.000 0.000 0.217 90 R C 0.191 176.285 176.300 -0.344 0.000 1.568 90 R CA -0.013 55.921 56.100 -0.277 0.000 1.322 90 R CB -0.040 30.155 30.300 -0.176 0.000 1.280 90 R HN 0.694 nan 8.270 nan 0.000 0.667 91 W N 1.683 122.825 121.300 -0.263 0.000 2.308 91 W HA -0.274 4.386 4.660 -0.000 0.000 0.301 91 W C 2.284 178.353 176.519 -0.749 0.000 1.220 91 W CA 1.158 58.169 57.345 -0.558 0.000 1.240 91 W CB 0.060 29.220 29.460 -0.499 0.000 1.142 91 W HN 0.494 nan 8.180 nan 0.000 0.521 92 E N 1.093 121.261 120.200 -0.054 0.000 2.265 92 E HA -0.211 4.138 4.350 -0.000 0.000 0.196 92 E C 1.260 177.877 176.600 0.027 0.000 0.996 92 E CA 1.632 58.111 56.400 0.130 0.000 0.832 92 E CB -0.814 29.008 29.700 0.204 0.000 0.756 92 E HN 0.498 nan 8.360 nan 0.000 0.491 93 E N 0.782 120.928 120.200 -0.090 0.000 2.216 93 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 93 E C 1.998 178.526 176.600 -0.119 0.000 0.988 93 E CA 0.781 57.132 56.400 -0.082 0.000 0.834 93 E CB 0.081 29.717 29.700 -0.107 0.000 0.772 93 E HN 0.179 nan 8.360 nan 0.000 0.479 94 S N 0.535 116.095 115.700 -0.233 0.000 2.395 94 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 94 S C 1.538 176.048 174.600 -0.150 0.000 1.027 94 S CA 0.536 58.606 58.200 -0.216 0.000 0.965 94 S CB -0.102 62.929 63.200 -0.280 0.000 0.812 94 S HN 0.155 nan 8.310 nan 0.000 0.482 95 F N 2.344 122.218 119.950 -0.126 0.000 2.171 95 F HA -0.052 4.474 4.527 -0.000 0.000 0.300 95 F C 2.706 178.303 175.800 -0.339 0.000 1.090 95 F CA 0.645 58.397 58.000 -0.414 0.000 1.293 95 F CB -1.706 37.170 39.000 -0.207 0.000 1.013 95 F HN 0.121 nan 8.300 nan 0.000 0.486 96 T N 0.892 115.509 114.554 0.104 0.000 2.652 96 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 96 T C 2.264 177.012 174.700 0.080 0.000 1.039 96 T CA 1.654 63.833 62.100 0.131 0.000 1.153 96 T CB -0.491 68.435 68.868 0.097 0.000 0.863 96 T HN 0.142 nan 8.240 nan 0.000 0.428 97 I N 0.575 121.156 120.570 0.018 0.000 2.179 97 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 97 I C 2.359 178.487 176.117 0.018 0.000 1.088 97 I CA 0.807 62.115 61.300 0.014 0.000 1.357 97 I CB -0.415 37.576 38.000 -0.015 0.000 1.051 97 I HN 0.172 nan 8.210 nan 0.000 0.409 98 L N 0.743 121.942 121.223 -0.040 0.000 1.990 98 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 98 L C 2.224 179.156 176.870 0.103 0.000 1.072 98 L CA 2.151 56.973 54.840 -0.030 0.000 0.755 98 L CB -0.738 41.237 42.059 -0.139 0.000 0.889 98 L HN 0.037 nan 8.230 nan 0.000 0.432 99 F N -0.042 120.014 119.950 0.177 0.000 2.234 99 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 99 F C 2.728 178.537 175.800 0.014 0.000 1.087 99 F CA 1.275 59.350 58.000 0.125 0.000 1.340 99 F CB -1.037 38.084 39.000 0.202 0.000 1.031 99 F HN 0.182 nan 8.300 nan 0.000 0.500 100 R N -0.267 120.356 120.500 0.205 0.000 2.120 100 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 100 R C 1.828 178.175 176.300 0.078 0.000 1.123 100 R CA 1.280 57.446 56.100 0.110 0.000 0.975 100 R CB -0.032 30.320 30.300 0.085 0.000 0.866 100 R HN 0.063 nan 8.270 nan 0.000 0.446 101 M N 0.173 119.827 119.600 0.089 0.000 2.394 101 M HA 0.077 4.557 4.480 -0.000 0.000 0.266 101 M C 1.956 178.314 176.300 0.096 0.000 1.098 101 M CA 1.035 56.381 55.300 0.077 0.000 1.149 101 M CB 0.005 32.638 32.600 0.054 0.000 1.369 101 M HN 0.363 nan 8.290 nan 0.000 0.450 102 I N -3.782 116.849 120.570 0.101 0.000 4.154 102 I HA 0.227 4.397 4.170 -0.000 0.000 0.334 102 I C 1.607 177.633 176.117 -0.152 0.000 1.371 102 I CA 0.080 61.443 61.300 0.106 0.000 1.110 102 I CB -0.100 37.997 38.000 0.161 0.000 1.085 102 I HN 0.104 nan 8.210 nan 0.000 0.398 103 E N 2.335 122.293 120.200 -0.403 0.000 2.097 103 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 103 E C 2.025 178.204 176.600 -0.702 0.000 1.000 103 E CA 2.760 58.527 56.400 -1.054 0.000 0.804 103 E CB -0.005 29.402 29.700 -0.488 0.000 0.740 103 E HN 0.717 nan 8.360 nan 0.000 0.454 104 T N -1.889 112.505 114.554 -0.266 0.000 2.929 104 T HA -0.170 4.180 4.350 -0.000 0.000 0.271 104 T C 1.274 175.828 174.700 -0.243 0.000 1.085 104 T CA 1.070 63.029 62.100 -0.235 0.000 1.125 104 T CB -0.422 68.282 68.868 -0.272 0.000 0.874 104 T HN 0.249 nan 8.240 nan 0.000 0.494 105 Y N -0.289 119.953 120.300 -0.096 0.000 2.466 105 Y HA 0.383 4.933 4.550 -0.000 0.000 0.272 105 Y C 1.658 177.665 175.900 0.180 0.000 1.169 105 Y CA -1.499 56.623 58.100 0.037 0.000 1.285 105 Y CB -0.458 38.036 38.460 0.056 0.000 1.078 105 Y HN 0.048 nan 8.280 nan 0.000 0.523 106 F N 0.985 121.025 119.950 0.149 0.000 2.043 106 F HA -0.281 4.246 4.527 -0.000 0.000 0.297 106 F C 1.972 177.819 175.800 0.078 0.000 1.121 106 F CA 1.231 59.287 58.000 0.094 0.000 1.199 106 F CB -1.066 37.955 39.000 0.034 0.000 0.968 106 F HN 0.123 nan 8.300 nan 0.000 0.478 107 D N 0.213 120.767 120.400 0.258 0.000 2.116 107 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 107 D C 1.930 178.308 176.300 0.130 0.000 0.998 107 D CA 1.644 55.732 54.000 0.146 0.000 0.836 107 D CB -0.554 40.298 40.800 0.088 0.000 0.951 107 D HN 0.217 nan 8.370 nan 0.000 0.449 108 D N 0.174 120.656 120.400 0.136 0.000 2.092 108 D HA -0.100 4.540 4.640 -0.000 0.000 0.193 108 D C 2.412 178.795 176.300 0.137 0.000 0.994 108 D CA 0.401 54.478 54.000 0.128 0.000 0.828 108 D CB -0.486 40.405 40.800 0.153 0.000 0.963 108 D HN 0.193 nan 8.370 nan 0.000 0.450 109 L N 0.127 121.463 121.223 0.188 0.000 2.043 109 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 109 L C 2.591 179.522 176.870 0.101 0.000 1.075 109 L CA 1.024 55.952 54.840 0.145 0.000 0.752 109 L CB -0.319 41.863 42.059 0.205 0.000 0.891 109 L HN 0.084 nan 8.230 nan 0.000 0.432 110 M N -0.311 119.376 119.600 0.146 0.000 2.108 110 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 110 M C 2.176 178.571 176.300 0.159 0.000 1.066 110 M CA 1.912 57.331 55.300 0.198 0.000 1.107 110 M CB -0.063 32.626 32.600 0.148 0.000 1.356 110 M HN 0.147 nan 8.290 nan 0.000 0.406 111 I N -0.333 120.295 120.570 0.096 0.000 2.286 111 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 111 I C 2.138 178.271 176.117 0.026 0.000 1.104 111 I CA 1.142 62.480 61.300 0.064 0.000 1.397 111 I CB -0.712 37.318 38.000 0.050 0.000 1.072 111 I HN 0.343 nan 8.210 nan 0.000 0.417 112 D N 1.333 121.742 120.400 0.014 0.000 2.104 112 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 112 D C 2.210 178.452 176.300 -0.097 0.000 0.994 112 D CA 1.689 55.676 54.000 -0.021 0.000 0.830 112 D CB -0.014 40.785 40.800 -0.001 0.000 0.959 112 D HN 0.246 nan 8.370 nan 0.000 0.452 113 L N -1.283 119.822 121.223 -0.197 0.000 2.127 113 L HA -0.047 4.293 4.340 -0.000 0.000 0.203 113 L C 0.541 177.061 176.870 -0.584 0.000 1.080 113 L CA 0.480 55.040 54.840 -0.466 0.000 0.768 113 L CB -0.079 41.529 42.059 -0.753 0.000 0.924 113 L HN 0.005 nan 8.230 nan 0.000 0.444 114 Y N 0.370 120.657 120.300 -0.020 0.000 2.902 114 Y HA 0.623 5.172 4.550 -0.000 0.000 0.353 114 Y C 0.587 176.474 175.900 -0.022 0.000 1.116 114 Y CA -0.659 57.424 58.100 -0.029 0.000 1.222 114 Y CB 0.500 38.934 38.460 -0.043 0.000 1.302 114 Y HN 0.028 nan 8.280 nan 0.000 0.590 115 G N 0.000 108.833 108.800 0.055 0.000 5.446 115 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 115 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 115 G CA 0.000 45.122 45.100 0.037 0.000 0.502 115 G HN 0.000 nan 8.290 nan 0.000 0.925