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 1ar0_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPIWEQIGSS FIQHYYQLFD NDRTQLGAIY IDASCLTWKG QQFQGKAAIV DATA SEQUENCE EKLSSLPFQK IQHSITAQDH QPTPDSCIIS MVVGQLKADE DPIMGFHQMF DATA SEQUENCE LLKNINDAWV CTNDMFRLAL H 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.416 176.600 -0.307 0.000 0.988 4 K CA 0.000 56.169 56.287 -0.197 0.000 0.838 4 K CB 0.000 32.397 32.500 -0.172 0.000 1.064 5 P HA 0.089 nan 4.420 nan 0.000 0.270 5 P C 0.659 177.521 177.300 -0.731 0.000 1.227 5 P CA -0.290 62.328 63.100 -0.803 0.000 0.788 5 P CB 0.576 31.327 31.700 -1.582 0.000 0.926 6 I N 0.336 120.580 120.570 -0.544 0.000 2.264 6 I HA -0.228 3.942 4.170 0.001 0.000 0.248 6 I C 1.819 177.808 176.117 -0.212 0.000 1.111 6 I CA 1.359 62.504 61.300 -0.258 0.000 1.382 6 I CB -0.236 37.732 38.000 -0.053 0.000 1.060 6 I HN 0.524 nan 8.210 nan 0.000 0.418 7 W N 0.953 122.184 121.300 -0.115 0.000 2.425 7 W HA -0.043 4.617 4.660 0.001 0.000 0.277 7 W C 1.883 178.283 176.519 -0.199 0.000 1.231 7 W CA 0.835 58.079 57.345 -0.167 0.000 1.248 7 W CB -0.972 28.439 29.460 -0.082 0.000 1.117 7 W HN 0.029 nan 8.180 nan 0.000 0.568 8 E N 0.704 120.682 120.200 -0.371 0.000 2.107 8 E HA -0.190 4.161 4.350 0.001 0.000 0.191 8 E C 2.204 178.593 176.600 -0.352 0.000 0.982 8 E CA 1.409 57.617 56.400 -0.320 0.000 0.809 8 E CB -0.276 29.280 29.700 -0.241 0.000 0.756 8 E HN 0.534 nan 8.360 nan 0.000 0.459 9 Q N 0.495 120.118 119.800 -0.295 0.000 2.050 9 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 9 Q C 2.317 178.178 176.000 -0.232 0.000 0.980 9 Q CA 1.200 56.870 55.803 -0.223 0.000 0.840 9 Q CB -0.160 28.470 28.738 -0.181 0.000 0.898 9 Q HN 0.309 nan 8.270 nan 0.000 0.424 10 I N 0.575 120.974 120.570 -0.285 0.000 2.179 10 I HA -0.210 3.960 4.170 0.001 0.000 0.242 10 I C 2.422 178.364 176.117 -0.292 0.000 1.088 10 I CA 1.270 62.356 61.300 -0.356 0.000 1.357 10 I CB -0.747 36.842 38.000 -0.686 0.000 1.051 10 I HN 0.279 nan 8.210 nan 0.000 0.409 11 G N 0.077 108.659 108.800 -0.364 0.000 2.459 11 G HA2 -0.246 3.714 3.960 0.001 0.000 0.217 11 G HA3 -0.246 3.714 3.960 0.001 0.000 0.217 11 G C 1.762 176.509 174.900 -0.255 0.000 1.183 11 G CA 1.068 45.963 45.100 -0.343 0.000 0.776 11 G HN 0.370 nan 8.290 nan 0.000 0.552 12 S N 0.910 116.357 115.700 -0.421 0.000 2.370 12 S HA -0.137 4.334 4.470 0.001 0.000 0.226 12 S C 2.759 177.346 174.600 -0.021 0.000 1.033 12 S CA 1.561 59.693 58.200 -0.113 0.000 1.011 12 S CB -0.307 62.831 63.200 -0.105 0.000 0.852 12 S HN 0.399 nan 8.310 nan 0.000 0.457 13 S N 1.169 116.839 115.700 -0.050 0.000 2.355 13 S HA -0.049 4.422 4.470 0.001 0.000 0.222 13 S C 1.521 176.137 174.600 0.026 0.000 1.031 13 S CA 1.109 59.302 58.200 -0.013 0.000 0.993 13 S CB -0.506 62.681 63.200 -0.021 0.000 0.859 13 S HN 0.550 nan 8.310 nan 0.000 0.453 14 F N 3.481 123.390 119.950 -0.068 0.000 2.043 14 F HA -0.186 4.341 4.527 0.001 0.000 0.297 14 F C 2.036 177.781 175.800 -0.092 0.000 1.121 14 F CA 1.840 59.797 58.000 -0.072 0.000 1.199 14 F CB -0.600 38.314 39.000 -0.144 0.000 0.968 14 F HN 0.246 nan 8.300 nan 0.000 0.478 15 I N -0.702 119.816 120.570 -0.087 0.000 2.361 15 I HA -0.263 3.907 4.170 0.001 0.000 0.251 15 I C 2.376 178.536 176.117 0.073 0.000 1.133 15 I CA 1.878 63.125 61.300 -0.088 0.000 1.413 15 I CB -1.149 37.011 38.000 0.267 0.000 1.073 15 I HN 0.453 nan 8.210 nan 0.000 0.424 16 Q N 0.997 120.848 119.800 0.085 0.000 2.061 16 Q HA -0.329 4.012 4.340 0.001 0.000 0.204 16 Q C 2.369 178.407 176.000 0.063 0.000 0.984 16 Q CA 2.245 58.108 55.803 0.100 0.000 0.846 16 Q CB -0.435 28.338 28.738 0.057 0.000 0.902 16 Q HN 0.766 nan 8.270 nan 0.000 0.421 17 H N -1.341 117.630 119.070 -0.165 0.000 2.319 17 H HA -0.215 4.341 4.556 0.001 0.000 0.299 17 H C 2.044 177.193 175.328 -0.297 0.000 1.092 17 H CA 1.474 57.389 56.048 -0.220 0.000 1.302 17 H CB -0.138 29.468 29.762 -0.261 0.000 1.373 17 H HN 0.417 nan 8.280 nan 0.000 0.497 18 Y N 0.500 120.419 120.300 -0.636 0.000 2.070 18 Y HA -0.367 4.184 4.550 0.001 0.000 0.280 18 Y C 1.984 177.629 175.900 -0.425 0.000 1.148 18 Y CA 2.127 59.784 58.100 -0.738 0.000 1.125 18 Y CB -0.668 37.105 38.460 -1.144 0.000 0.975 18 Y HN 0.247 nan 8.280 nan 0.000 0.492 19 Y N 0.250 120.570 120.300 0.033 0.000 2.352 19 Y HA -0.207 4.344 4.550 0.001 0.000 0.292 19 Y C 2.752 178.667 175.900 0.025 0.000 1.136 19 Y CA 1.574 59.672 58.100 -0.004 0.000 1.227 19 Y CB -0.885 37.601 38.460 0.043 0.000 0.991 19 Y HN 0.287 nan 8.280 nan 0.000 0.545 20 Q N 0.243 120.126 119.800 0.138 0.000 2.050 20 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 20 Q C 2.087 178.122 176.000 0.059 0.000 0.980 20 Q CA 1.593 57.459 55.803 0.105 0.000 0.840 20 Q CB -0.250 28.544 28.738 0.092 0.000 0.898 20 Q HN 0.501 nan 8.270 nan 0.000 0.424 21 L N -0.532 120.680 121.223 -0.019 0.000 1.994 21 L HA -0.174 4.167 4.340 0.001 0.000 0.208 21 L C 2.293 179.100 176.870 -0.106 0.000 1.071 21 L CA 1.026 55.806 54.840 -0.100 0.000 0.745 21 L CB -0.484 41.425 42.059 -0.251 0.000 0.892 21 L HN 0.288 nan 8.230 nan 0.000 0.431 22 F N 1.334 121.107 119.950 -0.294 0.000 2.091 22 F HA -0.301 4.226 4.527 0.001 0.000 0.299 22 F C 2.209 178.010 175.800 0.002 0.000 1.103 22 F CA 1.984 59.859 58.000 -0.207 0.000 1.228 22 F CB -0.256 38.564 39.000 -0.299 0.000 0.984 22 F HN 0.169 nan 8.300 nan 0.000 0.477 23 D N -0.884 119.724 120.400 0.347 0.000 2.277 23 D HA -0.087 4.553 4.640 0.001 0.000 0.208 23 D C 1.707 178.093 176.300 0.142 0.000 0.962 23 D CA 0.743 54.904 54.000 0.268 0.000 0.865 23 D CB -0.159 40.789 40.800 0.248 0.000 0.939 23 D HN 0.375 nan 8.370 nan 0.000 0.510 24 N N -0.290 118.462 118.700 0.087 0.000 2.652 24 N HA -0.040 4.701 4.740 0.001 0.000 0.226 24 N C -0.161 175.353 175.510 0.008 0.000 1.023 24 N CA 0.275 53.352 53.050 0.044 0.000 1.126 24 N CB 0.443 38.951 38.487 0.036 0.000 1.476 24 N HN -0.052 nan 8.380 nan 0.000 0.537 25 D N 1.007 121.391 120.400 -0.027 0.000 2.438 25 D HA 0.117 4.757 4.640 0.001 0.000 0.257 25 D C 0.481 176.705 176.300 -0.126 0.000 1.148 25 D CA -0.298 53.665 54.000 -0.061 0.000 0.902 25 D CB 0.976 41.747 40.800 -0.049 0.000 1.062 25 D HN 0.200 nan 8.370 nan 0.000 0.518 26 R N 1.672 122.063 120.500 -0.182 0.000 2.319 26 R HA -0.017 4.324 4.340 0.001 0.000 0.204 26 R C 0.835 176.960 176.300 -0.291 0.000 0.954 26 R CA 0.754 56.657 56.100 -0.328 0.000 1.066 26 R CB -0.306 29.675 30.300 -0.533 0.000 0.991 26 R HN 0.221 nan 8.270 nan 0.000 0.486 27 T N -2.878 111.559 114.554 -0.194 0.000 3.067 27 T HA 0.022 4.372 4.350 0.001 0.000 0.261 27 T C 1.501 176.131 174.700 -0.116 0.000 1.110 27 T CA 0.392 62.402 62.100 -0.149 0.000 1.113 27 T CB 0.170 68.971 68.868 -0.111 0.000 0.917 27 T HN 0.348 nan 8.240 nan 0.000 0.499 28 Q N 0.002 119.731 119.800 -0.117 0.000 2.403 28 Q HA 0.373 4.714 4.340 0.001 0.000 0.203 28 Q C 1.769 177.697 176.000 -0.120 0.000 0.932 28 Q CA -0.075 55.672 55.803 -0.094 0.000 0.945 28 Q CB -0.130 28.562 28.738 -0.077 0.000 1.045 28 Q HN 0.499 nan 8.270 nan 0.000 0.511 29 L N -0.351 120.779 121.223 -0.154 0.000 2.362 29 L HA -0.083 4.258 4.340 0.001 0.000 0.219 29 L C 2.102 178.989 176.870 0.029 0.000 1.134 29 L CA 0.614 55.367 54.840 -0.145 0.000 0.807 29 L CB -0.392 41.553 42.059 -0.191 0.000 0.927 29 L HN 0.359 nan 8.230 nan 0.000 0.447 30 G N -0.147 108.694 108.800 0.070 0.000 2.450 30 G HA2 -0.315 3.645 3.960 0.001 0.000 0.220 30 G HA3 -0.315 3.645 3.960 0.001 0.000 0.220 30 G C 1.744 176.701 174.900 0.094 0.000 1.130 30 G CA 0.775 45.952 45.100 0.128 0.000 0.760 30 G HN 0.489 nan 8.290 nan 0.000 0.557 31 A N 0.930 123.758 122.820 0.014 0.000 2.024 31 A HA -0.009 4.311 4.320 0.001 0.000 0.220 31 A C 2.222 179.796 177.584 -0.017 0.000 1.164 31 A CA 1.652 53.689 52.037 0.000 0.000 0.643 31 A CB -0.348 18.638 19.000 -0.023 0.000 0.806 31 A HN 0.863 nan 8.150 nan 0.000 0.451 32 I N -5.503 115.006 120.570 -0.101 0.000 3.883 32 I HA 0.346 4.516 4.170 0.001 0.000 0.326 32 I C 0.048 176.108 176.117 -0.095 0.000 1.283 32 I CA -0.414 60.836 61.300 -0.083 0.000 1.161 32 I CB -0.215 37.690 38.000 -0.158 0.000 1.012 32 I HN 0.093 nan 8.210 nan 0.000 0.421 33 Y N 1.747 122.124 120.300 0.129 0.000 2.567 33 Y HA 0.732 5.282 4.550 0.001 0.000 0.333 33 Y C 0.405 176.352 175.900 0.078 0.000 1.106 33 Y CA -1.631 56.542 58.100 0.121 0.000 1.157 33 Y CB 1.215 39.739 38.460 0.108 0.000 1.277 33 Y HN -0.008 nan 8.280 nan 0.000 0.490 34 I N -2.432 118.296 120.570 0.264 0.000 3.217 34 I HA 0.474 4.645 4.170 0.001 0.000 0.308 34 I C 0.392 176.581 176.117 0.120 0.000 1.091 34 I CA -0.847 60.540 61.300 0.145 0.000 1.013 34 I CB 1.418 39.477 38.000 0.099 0.000 1.250 34 I HN 0.495 nan 8.210 nan 0.000 0.496 35 D N 1.779 122.223 120.400 0.074 0.000 2.144 35 D HA -0.132 4.508 4.640 0.001 0.000 0.199 35 D C 1.609 177.934 176.300 0.042 0.000 0.984 35 D CA 1.850 55.879 54.000 0.049 0.000 0.834 35 D CB 0.139 40.958 40.800 0.033 0.000 0.955 35 D HN 0.712 nan 8.370 nan 0.000 0.465 36 A N 0.751 123.600 122.820 0.049 0.000 2.370 36 A HA 0.181 4.501 4.320 0.001 0.000 0.238 36 A C 0.916 178.536 177.584 0.061 0.000 1.289 36 A CA -0.193 51.871 52.037 0.045 0.000 0.885 36 A CB 0.160 19.183 19.000 0.038 0.000 0.961 36 A HN -0.074 nan 8.150 nan 0.000 0.499 37 S N -0.751 114.997 115.700 0.081 0.000 2.576 37 S HA 0.267 4.738 4.470 0.001 0.000 0.272 37 S C -0.033 174.605 174.600 0.063 0.000 1.352 37 S CA 0.036 58.304 58.200 0.113 0.000 1.021 37 S CB 0.714 64.028 63.200 0.189 0.000 0.887 37 S HN 0.575 nan 8.310 nan 0.000 0.542 38 C N 3.424 122.780 119.300 0.093 0.000 2.547 38 C HA 0.782 5.243 4.460 0.001 0.000 0.313 38 C C -1.036 174.031 174.990 0.127 0.000 1.191 38 C CA -0.737 58.333 59.018 0.087 0.000 1.474 38 C CB 0.411 28.201 27.740 0.082 0.000 2.081 38 C HN 0.798 nan 8.230 nan 0.000 0.476 39 L N 5.335 126.647 121.223 0.150 0.000 2.381 39 L HA 0.679 5.019 4.340 0.001 0.000 0.274 39 L C -0.210 176.847 176.870 0.311 0.000 0.988 39 L CA 0.381 55.367 54.840 0.244 0.000 0.824 39 L CB 2.111 44.308 42.059 0.230 0.000 1.263 39 L HN 0.756 nan 8.230 nan 0.000 0.410 40 T N 5.011 119.749 114.554 0.306 0.000 2.770 40 T HA 0.251 4.601 4.350 0.001 0.000 0.297 40 T C -1.121 173.850 174.700 0.451 0.000 0.997 40 T CA 0.006 62.288 62.100 0.304 0.000 0.949 40 T CB 0.445 69.417 68.868 0.174 0.000 0.941 40 T HN 0.585 nan 8.240 nan 0.000 0.457 41 W N 4.752 126.264 121.300 0.354 0.000 2.322 41 W HA 0.287 4.947 4.660 0.001 0.000 0.321 41 W C -0.292 176.455 176.519 0.379 0.000 0.991 41 W CA -0.933 56.660 57.345 0.413 0.000 1.448 41 W CB 0.094 29.776 29.460 0.369 0.000 1.239 41 W HN 0.794 nan 8.180 nan 0.000 0.399 42 K N 3.562 124.024 120.400 0.103 0.000 3.125 42 K HA -0.212 4.108 4.320 0.001 0.000 0.268 42 K C 0.858 177.528 176.600 0.117 0.000 1.078 42 K CA 0.953 57.269 56.287 0.049 0.000 0.775 42 K CB -1.495 31.053 32.500 0.081 0.000 1.253 42 K HN 0.951 nan 8.250 nan 0.000 0.486 43 G N -0.001 108.867 108.800 0.113 0.000 2.184 43 G HA2 -0.371 3.590 3.960 0.001 0.000 0.264 43 G HA3 -0.371 3.590 3.960 0.001 0.000 0.264 43 G C -0.105 174.856 174.900 0.101 0.000 0.975 43 G CA 0.740 45.894 45.100 0.090 0.000 0.642 43 G HN 0.446 nan 8.290 nan 0.000 0.536 44 Q N 0.227 120.128 119.800 0.168 0.000 2.307 44 Q HA 0.517 4.858 4.340 0.001 0.000 0.262 44 Q C -0.144 175.834 176.000 -0.036 0.000 0.961 44 Q CA -0.487 55.347 55.803 0.051 0.000 0.882 44 Q CB 0.883 29.691 28.738 0.116 0.000 1.264 44 Q HN 0.442 nan 8.270 nan 0.000 0.446 45 Q N 3.228 122.899 119.800 -0.214 0.000 2.274 45 Q HA 0.312 4.652 4.340 0.001 0.000 0.256 45 Q C -1.517 174.210 176.000 -0.455 0.000 0.927 45 Q CA -0.273 55.427 55.803 -0.171 0.000 0.939 45 Q CB 0.643 29.332 28.738 -0.082 0.000 1.201 45 Q HN 0.473 nan 8.270 nan 0.000 0.426 46 F N 2.818 122.801 119.950 0.054 0.000 2.403 46 F HA 0.315 4.843 4.527 0.001 0.000 0.355 46 F C -0.213 175.579 175.800 -0.013 0.000 1.119 46 F CA -0.642 57.364 58.000 0.009 0.000 1.007 46 F CB 1.602 40.590 39.000 -0.019 0.000 1.194 46 F HN 0.381 nan 8.300 nan 0.000 0.443 47 Q N 2.396 122.247 119.800 0.086 0.000 2.325 47 Q HA 0.664 5.004 4.340 0.001 0.000 0.262 47 Q C 0.115 176.134 176.000 0.033 0.000 0.968 47 Q CA -0.839 54.990 55.803 0.044 0.000 0.877 47 Q CB 2.149 30.896 28.738 0.015 0.000 1.253 47 Q HN 0.952 nan 8.270 nan 0.000 0.448 48 G N 1.657 110.466 108.800 0.015 0.000 2.692 48 G HA2 -0.236 3.725 3.960 0.001 0.000 0.686 48 G HA3 -0.236 3.725 3.960 0.001 0.000 0.686 48 G C 0.105 174.984 174.900 -0.035 0.000 1.243 48 G CA -0.271 44.830 45.100 0.001 0.000 0.782 48 G HN 0.650 nan 8.290 nan 0.000 0.625 49 K N 0.664 121.045 120.400 -0.031 0.000 2.020 49 K HA -0.128 4.193 4.320 0.001 0.000 0.212 49 K C 2.995 179.558 176.600 -0.062 0.000 1.050 49 K CA 2.638 58.895 56.287 -0.050 0.000 0.929 49 K CB -0.380 32.132 32.500 0.020 0.000 0.714 49 K HN 1.104 nan 8.250 nan 0.000 0.443 50 A N 0.841 123.640 122.820 -0.034 0.000 1.908 50 A HA -0.165 4.155 4.320 0.001 0.000 0.218 50 A C 2.301 179.855 177.584 -0.049 0.000 1.181 50 A CA 2.176 54.190 52.037 -0.037 0.000 0.627 50 A CB -0.776 18.212 19.000 -0.019 0.000 0.818 50 A HN 0.517 nan 8.150 nan 0.000 0.445 51 A N -0.334 122.471 122.820 -0.024 0.000 1.898 51 A HA 0.001 4.321 4.320 0.001 0.000 0.216 51 A C 2.127 179.663 177.584 -0.080 0.000 1.181 51 A CA 1.363 53.408 52.037 0.012 0.000 0.620 51 A CB -0.552 18.523 19.000 0.125 0.000 0.819 51 A HN 0.492 nan 8.150 nan 0.000 0.442 52 I N -0.400 120.093 120.570 -0.128 0.000 2.142 52 I HA -0.227 3.943 4.170 0.001 0.000 0.240 52 I C 2.364 178.297 176.117 -0.307 0.000 1.078 52 I CA 1.343 62.482 61.300 -0.268 0.000 1.343 52 I CB -0.406 37.332 38.000 -0.436 0.000 1.046 52 I HN 0.149 nan 8.210 nan 0.000 0.405 53 V N 0.779 120.559 119.914 -0.222 0.000 2.343 53 V HA -0.291 3.830 4.120 0.001 0.000 0.247 53 V C 2.505 178.463 176.094 -0.225 0.000 1.051 53 V CA 2.205 64.391 62.300 -0.188 0.000 1.036 53 V CB -0.709 31.050 31.823 -0.107 0.000 0.654 53 V HN 0.462 nan 8.190 nan 0.000 0.451 54 E N 1.129 121.208 120.200 -0.203 0.000 2.038 54 E HA -0.284 4.067 4.350 0.001 0.000 0.195 54 E C 2.093 178.510 176.600 -0.305 0.000 1.000 54 E CA 2.019 58.297 56.400 -0.203 0.000 0.803 54 E CB -0.361 29.257 29.700 -0.137 0.000 0.750 54 E HN 0.446 nan 8.360 nan 0.000 0.448 55 K N 0.373 120.511 120.400 -0.438 0.000 2.009 55 K HA -0.102 4.218 4.320 0.001 0.000 0.210 55 K C 2.135 178.346 176.600 -0.649 0.000 1.049 55 K CA 1.948 57.835 56.287 -0.666 0.000 0.929 55 K CB -0.651 31.108 32.500 -1.236 0.000 0.714 55 K HN 0.314 nan 8.250 nan 0.000 0.440 56 L N 0.222 121.070 121.223 -0.625 0.000 2.093 56 L HA -0.109 4.231 4.340 0.001 0.000 0.208 56 L C 2.260 178.825 176.870 -0.509 0.000 1.085 56 L CA 1.322 55.782 54.840 -0.634 0.000 0.755 56 L CB -0.437 41.261 42.059 -0.602 0.000 0.904 56 L HN 0.139 nan 8.230 nan 0.000 0.435 57 S N -0.288 115.178 115.700 -0.390 0.000 2.402 57 S HA -0.129 4.341 4.470 0.001 0.000 0.229 57 S C 2.077 176.510 174.600 -0.279 0.000 1.021 57 S CA 1.410 59.430 58.200 -0.300 0.000 0.974 57 S CB -0.160 62.905 63.200 -0.225 0.000 0.800 57 S HN 0.596 nan 8.310 nan 0.000 0.484 58 S N 1.049 116.570 115.700 -0.299 0.000 2.558 58 S HA 0.210 4.681 4.470 0.001 0.000 0.217 58 S C 0.521 174.922 174.600 -0.331 0.000 0.975 58 S CA -0.321 57.719 58.200 -0.267 0.000 0.912 58 S CB -0.662 62.401 63.200 -0.228 0.000 0.776 58 S HN 0.322 nan 8.310 nan 0.000 0.526 59 L N 2.471 123.425 121.223 -0.448 0.000 2.543 59 L HA 0.135 4.476 4.340 0.001 0.000 0.285 59 L C -1.204 175.253 176.870 -0.688 0.000 1.236 59 L CA -1.056 53.411 54.840 -0.622 0.000 0.871 59 L CB -0.074 41.488 42.059 -0.828 0.000 1.121 59 L HN 0.152 nan 8.230 nan 0.000 0.501 60 P HA 0.008 nan 4.420 nan 0.000 0.256 60 P C -0.553 176.589 177.300 -0.262 0.000 1.335 60 P CA 0.315 63.196 63.100 -0.366 0.000 0.808 60 P CB -0.254 31.343 31.700 -0.171 0.000 1.305 61 F N -1.539 118.425 119.950 0.022 0.000 2.497 61 F HA 0.535 5.062 4.527 0.001 0.000 0.331 61 F C 1.738 177.546 175.800 0.014 0.000 1.060 61 F CA -1.115 56.901 58.000 0.028 0.000 0.989 61 F CB 0.351 39.380 39.000 0.048 0.000 1.245 61 F HN -0.341 nan 8.300 nan 0.000 0.486 62 Q N 0.130 120.080 119.800 0.249 0.000 2.287 62 Q HA 0.223 4.563 4.340 0.001 0.000 0.201 62 Q C -0.410 175.684 176.000 0.157 0.000 0.946 62 Q CA 0.475 56.363 55.803 0.142 0.000 0.868 62 Q CB 0.321 29.109 28.738 0.084 0.000 0.967 62 Q HN 0.498 nan 8.270 nan 0.000 0.516 63 K N 0.872 121.359 120.400 0.145 0.000 2.292 63 K HA 0.564 4.885 4.320 0.001 0.000 0.257 63 K C -1.171 175.448 176.600 0.032 0.000 0.940 63 K CA -0.437 55.904 56.287 0.089 0.000 0.811 63 K CB 2.747 35.274 32.500 0.046 0.000 1.120 63 K HN 0.026 nan 8.250 nan 0.000 0.428 64 I N 1.340 121.924 120.570 0.022 0.000 2.769 64 I HA 0.221 4.392 4.170 0.001 0.000 0.298 64 I C -1.709 174.376 176.117 -0.053 0.000 1.128 64 I CA -0.534 60.691 61.300 -0.125 0.000 1.031 64 I CB 2.511 40.404 38.000 -0.179 0.000 1.235 64 I HN 0.707 nan 8.210 nan 0.000 0.423 65 Q N 4.602 124.307 119.800 -0.158 0.000 2.289 65 Q HA 0.483 4.823 4.340 0.001 0.000 0.270 65 Q C -1.952 173.946 176.000 -0.170 0.000 1.038 65 Q CA -0.591 55.175 55.803 -0.061 0.000 0.812 65 Q CB 1.590 30.310 28.738 -0.030 0.000 1.300 65 Q HN 0.757 nan 8.270 nan 0.000 0.427 66 H N 0.611 119.671 119.070 -0.018 0.000 2.616 66 H HA 0.740 5.297 4.556 0.001 0.000 0.353 66 H C -1.147 174.173 175.328 -0.013 0.000 1.170 66 H CA -0.545 55.485 56.048 -0.029 0.000 1.212 66 H CB 2.371 32.031 29.762 -0.170 0.000 1.653 66 H HN 0.486 nan 8.280 nan 0.000 0.537 67 S N 1.302 117.089 115.700 0.146 0.000 2.575 67 S HA 0.483 4.953 4.470 0.001 0.000 0.278 67 S C -1.092 173.504 174.600 -0.007 0.000 1.139 67 S CA -0.671 57.556 58.200 0.045 0.000 0.954 67 S CB 0.390 63.599 63.200 0.015 0.000 1.054 67 S HN 0.476 nan 8.310 nan 0.000 0.483 68 I N 3.930 124.473 120.570 -0.046 0.000 2.365 68 I HA 0.292 4.462 4.170 0.001 0.000 0.291 68 I C 1.248 177.312 176.117 -0.087 0.000 1.004 68 I CA -0.142 61.101 61.300 -0.096 0.000 1.311 68 I CB 1.807 39.784 38.000 -0.037 0.000 1.401 68 I HN 0.640 nan 8.210 nan 0.000 0.491 69 T N 4.492 118.961 114.554 -0.142 0.000 3.010 69 T HA 0.339 4.690 4.350 0.001 0.000 0.252 69 T C 0.328 174.979 174.700 -0.081 0.000 1.047 69 T CA 0.451 62.484 62.100 -0.112 0.000 1.140 69 T CB 0.276 69.049 68.868 -0.158 0.000 0.885 69 T HN 0.703 nan 8.240 nan 0.000 0.464 70 A N 1.508 124.275 122.820 -0.088 0.000 2.566 70 A HA 0.678 4.998 4.320 0.001 0.000 0.297 70 A C -1.742 175.820 177.584 -0.037 0.000 1.059 70 A CA -0.973 51.033 52.037 -0.050 0.000 0.691 70 A CB 1.266 20.235 19.000 -0.053 0.000 1.282 70 A HN 0.299 nan 8.150 nan 0.000 0.401 71 Q N 1.531 121.321 119.800 -0.017 0.000 2.263 71 Q HA 0.647 4.987 4.340 0.001 0.000 0.266 71 Q C -1.933 173.970 176.000 -0.163 0.000 1.002 71 Q CA -0.802 54.974 55.803 -0.045 0.000 0.790 71 Q CB 2.470 31.259 28.738 0.085 0.000 1.272 71 Q HN 0.474 nan 8.270 nan 0.000 0.435 72 D N 2.429 122.657 120.400 -0.288 0.000 2.505 72 D HA 0.385 5.025 4.640 0.001 0.000 0.249 72 D C -1.052 174.981 176.300 -0.445 0.000 1.082 72 D CA -0.368 53.482 54.000 -0.249 0.000 0.839 72 D CB 1.451 42.198 40.800 -0.088 0.000 1.317 72 D HN 0.560 nan 8.370 nan 0.000 0.497 73 H N 0.482 119.646 119.070 0.157 0.000 2.572 73 H HA 0.511 5.067 4.556 0.001 0.000 0.359 73 H C -0.391 175.054 175.328 0.195 0.000 1.134 73 H CA -0.567 55.597 56.048 0.194 0.000 1.187 73 H CB 2.011 31.931 29.762 0.263 0.000 1.597 73 H HN 0.056 nan 8.280 nan 0.000 0.524 74 Q N 2.248 122.125 119.800 0.129 0.000 2.379 74 Q HA 0.346 4.687 4.340 0.001 0.000 0.278 74 Q C -2.874 172.951 176.000 -0.293 0.000 1.068 74 Q CA -2.280 53.399 55.803 -0.207 0.000 0.816 74 Q CB 3.401 32.035 28.738 -0.173 0.000 1.387 74 Q HN 0.424 nan 8.270 nan 0.000 0.413 75 P HA 0.106 nan 4.420 nan 0.000 0.286 75 P C -0.755 176.407 177.300 -0.230 0.000 1.261 75 P CA -0.217 62.663 63.100 -0.368 0.000 0.821 75 P CB 1.278 32.647 31.700 -0.552 0.000 1.013 76 T N -0.923 113.575 114.554 -0.094 0.000 2.948 76 T HA 0.477 4.827 4.350 0.001 0.000 0.285 76 T C -1.789 172.885 174.700 -0.044 0.000 1.019 76 T CA -1.954 60.109 62.100 -0.062 0.000 1.013 76 T CB 0.290 69.150 68.868 -0.012 0.000 1.117 76 T HN 0.103 nan 8.240 nan 0.000 0.533 77 P HA 0.066 nan 4.420 nan 0.000 0.219 77 P C 0.317 177.619 177.300 0.002 0.000 1.150 77 P CA 0.801 63.889 63.100 -0.019 0.000 0.814 77 P CB 0.027 31.716 31.700 -0.019 0.000 0.787 78 D N -0.979 119.428 120.400 0.011 0.000 2.561 78 D HA 0.126 4.767 4.640 0.001 0.000 0.232 78 D C -0.057 176.266 176.300 0.039 0.000 1.198 78 D CA -0.051 53.961 54.000 0.020 0.000 0.826 78 D CB -0.252 40.557 40.800 0.015 0.000 0.992 78 D HN -0.097 nan 8.370 nan 0.000 0.490 79 S N -0.758 114.980 115.700 0.063 0.000 3.593 79 S HA -0.163 4.307 4.470 0.001 0.000 0.301 79 S C 0.438 175.161 174.600 0.205 0.000 1.209 79 S CA 0.198 58.471 58.200 0.121 0.000 0.878 79 S CB -2.032 61.214 63.200 0.077 0.000 1.000 79 S HN 0.504 nan 8.310 nan 0.000 0.578 80 C N 0.566 119.970 119.300 0.173 0.000 2.423 80 C HA 0.847 5.308 4.460 0.001 0.000 0.378 80 C C 0.660 175.770 174.990 0.200 0.000 1.244 80 C CA -0.782 58.382 59.018 0.243 0.000 1.978 80 C CB 0.761 28.582 27.740 0.135 0.000 2.252 80 C HN 0.608 nan 8.230 nan 0.000 0.526 81 I N 1.167 121.840 120.570 0.172 0.000 2.545 81 I HA 0.474 4.644 4.170 0.001 0.000 0.292 81 I C -0.846 175.309 176.117 0.063 0.000 1.040 81 I CA -0.144 61.183 61.300 0.044 0.000 1.068 81 I CB 1.289 39.226 38.000 -0.106 0.000 1.251 81 I HN 0.430 nan 8.210 nan 0.000 0.424 82 I N 4.762 125.371 120.570 0.064 0.000 2.354 82 I HA 0.354 4.524 4.170 0.001 0.000 0.292 82 I C -0.341 175.863 176.117 0.145 0.000 0.989 82 I CA -0.052 61.299 61.300 0.085 0.000 1.188 82 I CB 1.529 39.554 38.000 0.042 0.000 1.342 82 I HN 0.423 nan 8.210 nan 0.000 0.457 83 S N 7.338 123.165 115.700 0.212 0.000 2.478 83 S HA 0.637 5.107 4.470 0.001 0.000 0.312 83 S C -0.580 174.141 174.600 0.203 0.000 1.094 83 S CA -0.610 57.752 58.200 0.270 0.000 1.081 83 S CB 1.501 65.002 63.200 0.502 0.000 1.007 83 S HN 0.579 nan 8.310 nan 0.000 0.475 84 M N 4.276 123.904 119.600 0.046 0.000 2.253 84 M HA 0.612 5.093 4.480 0.001 0.000 0.314 84 M C -1.814 174.511 176.300 0.041 0.000 1.019 84 M CA -0.424 54.903 55.300 0.044 0.000 0.932 84 M CB 1.136 33.734 32.600 -0.004 0.000 1.606 84 M HN 0.418 nan 8.290 nan 0.000 0.430 85 V N 4.818 124.795 119.914 0.105 0.000 2.680 85 V HA 0.703 4.824 4.120 0.001 0.000 0.309 85 V C -1.212 174.840 176.094 -0.071 0.000 1.052 85 V CA -0.782 61.570 62.300 0.086 0.000 0.908 85 V CB 2.104 34.114 31.823 0.310 0.000 1.001 85 V HN 0.659 nan 8.190 nan 0.000 0.431 86 V N 4.027 123.818 119.914 -0.206 0.000 2.604 86 V HA 1.041 5.161 4.120 0.001 0.000 0.305 86 V C 0.119 175.843 176.094 -0.618 0.000 1.043 86 V CA 0.727 62.773 62.300 -0.423 0.000 0.888 86 V CB 1.400 33.073 31.823 -0.251 0.000 0.995 86 V HN 1.082 nan 8.190 nan 0.000 0.429 87 G N 4.839 112.987 108.800 -1.087 0.000 2.753 87 G HA2 0.581 4.542 3.960 0.001 0.000 0.303 87 G HA3 0.581 4.542 3.960 0.001 0.000 0.303 87 G C -1.620 172.919 174.900 -0.603 0.000 1.242 87 G CA -0.531 44.047 45.100 -0.871 0.000 0.810 87 G HN 0.688 nan 8.290 nan 0.000 0.515 88 Q N -0.758 118.939 119.800 -0.171 0.000 2.345 88 Q HA 0.576 4.917 4.340 0.001 0.000 0.275 88 Q C -1.432 174.687 176.000 0.198 0.000 1.063 88 Q CA -0.754 55.071 55.803 0.036 0.000 0.819 88 Q CB 2.978 31.698 28.738 -0.029 0.000 1.356 88 Q HN 0.648 nan 8.270 nan 0.000 0.418 89 L N -1.290 120.003 121.223 0.117 0.000 2.327 89 L HA 0.801 5.141 4.340 0.001 0.000 0.258 89 L C -1.198 175.589 176.870 -0.139 0.000 1.024 89 L CA -0.819 53.953 54.840 -0.113 0.000 0.825 89 L CB 1.981 43.811 42.059 -0.383 0.000 1.386 89 L HN 0.464 nan 8.230 nan 0.000 0.417 90 K N 1.257 121.532 120.400 -0.208 0.000 2.578 90 K HA 0.864 5.184 4.320 0.001 0.000 0.250 90 K C -1.572 174.888 176.600 -0.232 0.000 0.955 90 K CA -0.488 55.702 56.287 -0.163 0.000 0.825 90 K CB 1.877 34.322 32.500 -0.092 0.000 1.151 90 K HN 1.047 nan 8.250 nan 0.000 0.432 91 A N 4.404 127.073 122.820 -0.252 0.000 2.271 91 A HA 0.454 4.774 4.320 0.001 0.000 0.317 91 A C -0.080 177.444 177.584 -0.099 0.000 1.245 91 A CA -0.315 51.534 52.037 -0.314 0.000 0.857 91 A CB 0.426 19.062 19.000 -0.607 0.000 1.175 91 A HN 1.036 nan 8.150 nan 0.000 0.512 92 D N 0.955 121.333 120.400 -0.036 0.000 4.049 92 D HA -0.200 4.440 4.640 0.001 0.000 0.154 92 D C 0.448 176.753 176.300 0.007 0.000 0.764 92 D CA 2.093 56.106 54.000 0.021 0.000 1.058 92 D CB -0.249 40.597 40.800 0.076 0.000 0.472 92 D HN 0.652 nan 8.370 nan 0.000 0.449 93 E N 1.460 121.672 120.200 0.020 0.000 2.538 93 E HA 0.189 4.539 4.350 0.001 0.000 0.207 93 E C -0.511 176.097 176.600 0.014 0.000 1.002 93 E CA 0.043 56.452 56.400 0.015 0.000 0.952 93 E CB 0.015 29.728 29.700 0.021 0.000 1.031 93 E HN 0.400 nan 8.360 nan 0.000 0.476 94 D N 2.081 122.490 120.400 0.014 0.000 2.360 94 D HA 0.118 4.759 4.640 0.001 0.000 0.242 94 D C -2.172 174.128 176.300 -0.001 0.000 1.184 94 D CA -1.096 52.914 54.000 0.017 0.000 0.930 94 D CB 0.423 41.240 40.800 0.029 0.000 1.161 94 D HN -0.053 nan 8.370 nan 0.000 0.447 95 P HA 0.083 nan 4.420 nan 0.000 0.272 95 P C -0.182 177.110 177.300 -0.013 0.000 1.230 95 P CA -0.397 62.701 63.100 -0.003 0.000 0.788 95 P CB 0.525 32.227 31.700 0.004 0.000 0.949 96 I N 1.827 122.387 120.570 -0.018 0.000 2.683 96 I HA 0.041 4.212 4.170 0.001 0.000 0.286 96 I C 0.925 177.033 176.117 -0.014 0.000 1.175 96 I CA 0.918 62.203 61.300 -0.024 0.000 1.429 96 I CB -0.875 37.111 38.000 -0.024 0.000 1.371 96 I HN 0.355 nan 8.210 nan 0.000 0.569 97 M N 4.050 123.645 119.600 -0.007 0.000 2.465 97 M HA 0.477 4.957 4.480 0.001 0.000 0.316 97 M C 0.359 176.672 176.300 0.021 0.000 1.121 97 M CA -0.379 54.926 55.300 0.008 0.000 0.934 97 M CB 2.360 34.977 32.600 0.028 0.000 1.692 97 M HN 0.689 nan 8.290 nan 0.000 0.444 98 G N 1.657 110.439 108.800 -0.028 0.000 2.539 98 G HA2 0.582 4.543 3.960 0.001 0.000 0.258 98 G HA3 0.582 4.543 3.960 0.001 0.000 0.258 98 G C -1.225 173.626 174.900 -0.081 0.000 1.202 98 G CA -0.230 44.804 45.100 -0.109 0.000 0.851 98 G HN 0.704 nan 8.290 nan 0.000 0.556 99 F N -1.095 118.655 119.950 -0.334 0.000 2.645 99 F HA 0.718 5.245 4.527 0.001 0.000 0.310 99 F C -1.293 174.136 175.800 -0.618 0.000 1.102 99 F CA -1.585 56.156 58.000 -0.432 0.000 0.952 99 F CB 1.439 40.328 39.000 -0.184 0.000 1.326 99 F HN 0.484 nan 8.300 nan 0.000 0.456 100 H N 0.755 119.755 119.070 -0.116 0.000 2.589 100 H HA 0.618 5.174 4.556 0.001 0.000 0.351 100 H C -1.239 174.104 175.328 0.024 0.000 1.074 100 H CA -0.671 55.304 56.048 -0.121 0.000 1.203 100 H CB 2.016 31.681 29.762 -0.161 0.000 1.558 100 H HN 0.781 nan 8.280 nan 0.000 0.522 101 Q N 2.549 122.480 119.800 0.218 0.000 2.379 101 Q HA 0.513 4.853 4.340 0.001 0.000 0.278 101 Q C -1.643 174.297 176.000 -0.101 0.000 1.068 101 Q CA -1.041 54.830 55.803 0.113 0.000 0.816 101 Q CB 2.646 31.555 28.738 0.285 0.000 1.387 101 Q HN 0.564 nan 8.270 nan 0.000 0.413 102 M N 3.768 123.180 119.600 -0.313 0.000 2.326 102 M HA 0.513 4.993 4.480 0.001 0.000 0.292 102 M C -2.112 173.926 176.300 -0.436 0.000 1.081 102 M CA -0.412 54.733 55.300 -0.259 0.000 0.919 102 M CB 1.340 33.891 32.600 -0.082 0.000 1.634 102 M HN 0.683 nan 8.290 nan 0.000 0.451 103 F N 4.678 124.673 119.950 0.075 0.000 2.529 103 F HA 0.582 5.110 4.527 0.001 0.000 0.320 103 F C -0.685 175.110 175.800 -0.009 0.000 1.118 103 F CA -0.896 57.121 58.000 0.028 0.000 0.915 103 F CB 1.634 40.624 39.000 -0.017 0.000 1.161 103 F HN 0.441 nan 8.300 nan 0.000 0.445 104 L N 4.923 126.242 121.223 0.160 0.000 2.298 104 L HA 0.629 4.970 4.340 0.001 0.000 0.284 104 L C -1.264 175.635 176.870 0.048 0.000 1.013 104 L CA -0.356 54.541 54.840 0.094 0.000 0.824 104 L CB 0.769 42.879 42.059 0.085 0.000 1.221 104 L HN 0.523 nan 8.230 nan 0.000 0.418 105 L N 4.927 126.169 121.223 0.033 0.000 2.331 105 L HA 0.636 4.976 4.340 0.001 0.000 0.275 105 L C -0.368 176.658 176.870 0.261 0.000 1.022 105 L CA -0.783 54.083 54.840 0.043 0.000 0.812 105 L CB 1.728 43.756 42.059 -0.051 0.000 1.257 105 L HN 0.587 nan 8.230 nan 0.000 0.435 106 K N 1.880 122.406 120.400 0.210 0.000 2.501 106 K HA 0.241 4.561 4.320 0.001 0.000 0.252 106 K C -1.095 175.316 176.600 -0.315 0.000 0.934 106 K CA -0.718 55.588 56.287 0.033 0.000 0.797 106 K CB 1.914 34.411 32.500 -0.006 0.000 1.270 106 K HN 0.514 nan 8.250 nan 0.000 0.431 107 N N 4.838 123.036 118.700 -0.838 0.000 2.402 107 N HA 0.187 4.928 4.740 0.001 0.000 0.252 107 N C -1.203 174.024 175.510 -0.472 0.000 1.118 107 N CA 0.091 52.503 53.050 -1.062 0.000 0.945 107 N CB 0.162 37.780 38.487 -1.448 0.000 1.147 107 N HN 0.478 nan 8.380 nan 0.000 0.495 108 I N 2.751 123.134 120.570 -0.311 0.000 2.447 108 I HA 0.201 4.372 4.170 0.001 0.000 0.287 108 I C 0.337 176.375 176.117 -0.131 0.000 1.023 108 I CA -0.406 60.795 61.300 -0.165 0.000 1.083 108 I CB 1.015 38.960 38.000 -0.090 0.000 1.245 108 I HN 0.571 nan 8.210 nan 0.000 0.434 109 N N 4.240 122.876 118.700 -0.106 0.000 2.776 109 N HA -0.215 4.525 4.740 0.001 0.000 0.249 109 N C -0.191 175.274 175.510 -0.075 0.000 1.111 109 N CA 0.556 53.564 53.050 -0.071 0.000 0.711 109 N CB -0.604 37.859 38.487 -0.041 0.000 1.065 109 N HN 0.781 nan 8.380 nan 0.000 0.556 110 D N -2.683 117.648 120.400 -0.115 0.000 3.028 110 D HA -0.177 4.464 4.640 0.001 0.000 0.207 110 D C -0.141 176.092 176.300 -0.112 0.000 1.100 110 D CA 1.634 55.569 54.000 -0.108 0.000 0.995 110 D CB -1.153 39.620 40.800 -0.044 0.000 1.108 110 D HN 0.685 nan 8.370 nan 0.000 0.421 111 A N -0.603 122.131 122.820 -0.144 0.000 2.401 111 A HA 0.616 4.937 4.320 0.001 0.000 0.310 111 A C -0.929 176.561 177.584 -0.156 0.000 1.075 111 A CA -0.607 51.395 52.037 -0.058 0.000 0.746 111 A CB 0.912 19.928 19.000 0.027 0.000 1.277 111 A HN 0.099 nan 8.150 nan 0.000 0.425 112 W N 1.725 123.054 121.300 0.048 0.000 2.322 112 W HA 0.477 5.137 4.660 0.001 0.000 0.307 112 W C 0.238 176.773 176.519 0.027 0.000 1.220 112 W CA 0.083 57.442 57.345 0.023 0.000 1.210 112 W CB 1.484 30.959 29.460 0.025 0.000 1.223 112 W HN 0.653 nan 8.180 nan 0.000 0.511 113 V N 1.060 121.059 119.914 0.142 0.000 3.074 113 V HA 0.572 4.693 4.120 0.001 0.000 0.314 113 V C -0.610 175.474 176.094 -0.016 0.000 1.117 113 V CA -1.688 60.666 62.300 0.091 0.000 1.014 113 V CB 1.314 33.181 31.823 0.074 0.000 1.057 113 V HN 0.569 nan 8.190 nan 0.000 0.438 114 C N 2.645 121.927 119.300 -0.029 0.000 2.347 114 C HA 0.650 5.110 4.460 0.001 0.000 0.353 114 C C 1.794 176.889 174.990 0.174 0.000 1.273 114 C CA 0.671 59.668 59.018 -0.035 0.000 1.861 114 C CB 0.222 27.974 27.740 0.021 0.000 2.420 114 C HN 1.211 nan 8.230 nan 0.000 0.542 115 T N 1.945 116.589 114.554 0.150 0.000 3.033 115 T HA 0.201 4.552 4.350 0.001 0.000 0.248 115 T C 0.440 175.261 174.700 0.203 0.000 1.040 115 T CA 0.369 62.571 62.100 0.171 0.000 1.133 115 T CB -0.070 68.861 68.868 0.105 0.000 0.895 115 T HN 0.723 nan 8.240 nan 0.000 0.465 116 N N 1.812 120.630 118.700 0.197 0.000 2.296 116 N HA 0.451 5.192 4.740 0.001 0.000 0.294 116 N C -2.183 173.459 175.510 0.220 0.000 1.033 116 N CA -0.333 52.825 53.050 0.180 0.000 0.839 116 N CB 2.386 40.943 38.487 0.117 0.000 1.395 116 N HN 0.248 nan 8.380 nan 0.000 0.479 117 D N 2.649 123.188 120.400 0.232 0.000 2.788 117 D HA 0.403 5.043 4.640 0.001 0.000 0.247 117 D C -1.159 175.244 176.300 0.171 0.000 1.236 117 D CA -0.187 53.941 54.000 0.213 0.000 0.898 117 D CB 1.318 42.388 40.800 0.450 0.000 1.401 117 D HN 0.348 nan 8.370 nan 0.000 0.549 118 M N 3.475 123.112 119.600 0.061 0.000 2.321 118 M HA 0.447 4.927 4.480 0.001 0.000 0.315 118 M C -1.315 175.057 176.300 0.121 0.000 1.052 118 M CA -1.033 54.331 55.300 0.106 0.000 0.936 118 M CB 2.461 35.088 32.600 0.046 0.000 1.639 118 M HN 0.374 nan 8.290 nan 0.000 0.433 119 F N 3.474 123.423 119.950 -0.002 0.000 2.556 119 F HA 0.707 5.235 4.527 0.001 0.000 0.314 119 F C -1.204 174.490 175.800 -0.176 0.000 1.106 119 F CA -0.495 57.434 58.000 -0.118 0.000 0.911 119 F CB 1.238 40.060 39.000 -0.296 0.000 1.190 119 F HN 0.433 nan 8.300 nan 0.000 0.448 120 R N 5.987 125.966 120.500 -0.868 0.000 2.651 120 R HA 0.492 4.833 4.340 0.001 0.000 0.278 120 R C -1.577 174.245 176.300 -0.797 0.000 1.010 120 R CA -0.935 54.776 56.100 -0.649 0.000 0.896 120 R CB 2.407 32.565 30.300 -0.236 0.000 1.211 120 R HN 0.747 nan 8.270 nan 0.000 0.456 121 L N 1.611 122.521 121.223 -0.521 0.000 2.395 121 L HA 0.463 4.803 4.340 0.001 0.000 0.269 121 L C 0.793 177.602 176.870 -0.102 0.000 1.133 121 L CA -0.560 54.112 54.840 -0.280 0.000 0.812 121 L CB 1.217 43.211 42.059 -0.107 0.000 1.125 121 L HN 0.628 nan 8.230 nan 0.000 0.452 122 A N 3.933 126.707 122.820 -0.077 0.000 2.388 122 A HA 0.574 4.895 4.320 0.001 0.000 0.257 122 A C -0.456 177.125 177.584 -0.003 0.000 1.095 122 A CA -0.353 51.687 52.037 0.006 0.000 0.791 122 A CB 0.269 19.235 19.000 -0.058 0.000 1.029 122 A HN 0.622 nan 8.150 nan 0.000 0.489 123 L N 1.611 122.840 121.223 0.010 0.000 2.325 123 L HA 0.563 4.904 4.340 0.001 0.000 0.278 123 L C 1.231 178.102 176.870 0.000 0.000 1.023 123 L CA -0.759 54.083 54.840 0.002 0.000 0.811 123 L CB 1.085 43.145 42.059 0.001 0.000 1.249 123 L HN 1.082 nan 8.230 nan 0.000 0.431 124 H N 0.000 119.070 119.070 0.001 0.000 2.539 124 H HA 0.000 4.557 4.556 0.001 0.000 0.296 124 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 124 H CB 0.000 nan 29.762 nan 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496