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 1oko_1_A DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.719 177.584 0.225 0.000 1.274 1 A CA 0.000 52.117 52.037 0.133 0.000 0.836 1 A CB 0.000 19.049 19.000 0.081 0.000 0.831 2 W N 1.298 122.608 121.300 0.016 0.000 3.479 2 W HA 0.671 5.331 4.660 -0.000 0.000 0.304 2 W C -1.352 175.177 176.519 0.017 0.000 1.243 2 W CA -0.167 57.188 57.345 0.017 0.000 1.202 2 W CB 1.430 30.902 29.460 0.020 0.000 1.346 2 W HN 0.869 nan 8.180 nan 0.000 0.539 3 K N 4.201 124.151 120.400 -0.749 0.000 2.468 3 K HA 0.790 5.111 4.320 0.002 0.000 0.252 3 K C -0.515 175.206 176.600 -1.465 0.000 0.932 3 K CA -0.407 55.413 56.287 -0.779 0.000 0.794 3 K CB 1.816 34.093 32.500 -0.371 0.000 1.241 3 K HN 0.833 nan 8.250 nan 0.000 0.428 4 G N 1.908 109.946 108.800 -1.268 0.000 2.427 4 G HA2 0.231 4.192 3.960 0.002 0.000 0.306 4 G HA3 0.231 4.192 3.960 0.002 0.000 0.306 4 G C -1.716 173.088 174.900 -0.159 0.000 1.280 4 G CA -0.546 44.085 45.100 -0.782 0.000 0.837 4 G HN 0.413 nan 8.290 nan 0.000 0.482 5 E N -0.431 119.794 120.200 0.042 0.000 2.191 5 E HA 0.599 4.950 4.350 0.002 0.000 0.274 5 E C -0.780 175.946 176.600 0.210 0.000 0.948 5 E CA -0.609 55.862 56.400 0.119 0.000 0.802 5 E CB 2.184 31.916 29.700 0.053 0.000 1.137 5 E HN 0.292 nan 8.360 nan 0.000 0.397 6 V N 4.022 124.053 119.914 0.195 0.000 2.350 6 V HA 0.217 4.338 4.120 0.002 0.000 0.285 6 V C -0.206 175.912 176.094 0.040 0.000 1.014 6 V CA -0.783 61.619 62.300 0.171 0.000 0.831 6 V CB 1.003 32.979 31.823 0.255 0.000 1.000 6 V HN 0.458 nan 8.190 nan 0.000 0.433 7 L N 3.681 124.910 121.223 0.009 0.000 2.380 7 L HA 0.422 4.763 4.340 0.002 0.000 0.273 7 L C 1.569 178.358 176.870 -0.135 0.000 1.138 7 L CA 0.770 55.562 54.840 -0.080 0.000 0.832 7 L CB 1.234 43.270 42.059 -0.038 0.000 1.124 7 L HN 0.716 nan 8.230 nan 0.000 0.454 8 A N 3.153 125.754 122.820 -0.365 0.000 1.972 8 A HA -0.170 4.151 4.320 0.002 0.000 0.219 8 A C 1.570 179.069 177.584 -0.142 0.000 1.169 8 A CA 1.635 53.261 52.037 -0.685 0.000 0.635 8 A CB -0.674 17.628 19.000 -1.162 0.000 0.810 8 A HN 0.902 nan 8.150 nan 0.000 0.446 9 N N -0.181 118.496 118.700 -0.037 0.000 2.383 9 N HA -0.034 4.708 4.740 0.002 0.000 0.192 9 N C -0.116 175.477 175.510 0.139 0.000 1.141 9 N CA 0.142 53.264 53.050 0.120 0.000 0.851 9 N CB -0.676 37.838 38.487 0.045 0.000 0.976 9 N HN 0.258 nan 8.380 nan 0.000 0.465 10 N N 1.575 120.333 118.700 0.098 0.000 2.663 10 N HA 0.008 4.749 4.740 0.002 0.000 0.250 10 N C 0.641 176.075 175.510 -0.126 0.000 1.129 10 N CA -0.090 52.965 53.050 0.008 0.000 0.995 10 N CB 0.469 38.966 38.487 0.017 0.000 1.324 10 N HN 0.322 nan 8.380 nan 0.000 0.512 11 E N 2.650 122.636 120.200 -0.356 0.000 2.153 11 E HA -0.161 4.190 4.350 0.002 0.000 0.194 11 E C 1.229 177.570 176.600 -0.432 0.000 0.988 11 E CA 1.120 57.007 56.400 -0.855 0.000 0.811 11 E CB 0.128 29.369 29.700 -0.767 0.000 0.746 11 E HN 0.666 nan 8.360 nan 0.000 0.466 12 A N 0.556 123.245 122.820 -0.220 0.000 2.119 12 A HA 0.232 4.553 4.320 0.002 0.000 0.217 12 A C 1.173 178.703 177.584 -0.090 0.000 1.153 12 A CA 1.087 53.045 52.037 -0.131 0.000 0.692 12 A CB -0.633 18.318 19.000 -0.081 0.000 0.799 12 A HN 0.464 nan 8.150 nan 0.000 0.458 13 G N -1.471 107.287 108.800 -0.070 0.000 2.781 13 G HA2 0.030 3.991 3.960 0.002 0.000 0.683 13 G HA3 0.030 3.991 3.960 0.002 0.000 0.683 13 G C -0.558 174.337 174.900 -0.009 0.000 1.390 13 G CA -0.044 45.046 45.100 -0.017 0.000 0.850 13 G HN 0.845 nan 8.290 nan 0.000 0.557 14 Q N -0.393 119.411 119.800 0.006 0.000 2.340 14 Q HA 0.598 4.940 4.340 0.002 0.000 0.259 14 Q C 0.196 176.142 176.000 -0.090 0.000 0.964 14 Q CA -0.597 55.210 55.803 0.008 0.000 0.900 14 Q CB 1.452 30.246 28.738 0.093 0.000 1.228 14 Q HN 0.965 nan 8.270 nan 0.000 0.449 15 V N 4.062 123.925 119.914 -0.086 0.000 2.686 15 V HA 0.385 4.506 4.120 0.002 0.000 0.295 15 V C 0.697 176.613 176.094 -0.296 0.000 1.055 15 V CA 0.101 62.308 62.300 -0.156 0.000 1.050 15 V CB 0.899 32.671 31.823 -0.085 0.000 0.984 15 V HN 0.990 nan 8.190 nan 0.000 0.482 16 T N 0.246 114.492 114.554 -0.512 0.000 2.937 16 T HA 0.334 4.685 4.350 0.002 0.000 0.283 16 T C 0.947 175.371 174.700 -0.460 0.000 1.012 16 T CA 0.027 61.527 62.100 -1.000 0.000 0.997 16 T CB 1.603 69.586 68.868 -1.475 0.000 1.136 16 T HN 0.734 nan 8.240 nan 0.000 0.551 17 S N -0.167 115.334 115.700 -0.333 0.000 2.603 17 S HA 0.181 4.652 4.470 0.002 0.000 0.220 17 S C 0.713 175.297 174.600 -0.027 0.000 0.967 17 S CA -0.520 57.665 58.200 -0.025 0.000 0.920 17 S CB -0.526 62.781 63.200 0.179 0.000 0.773 17 S HN 0.624 nan 8.310 nan 0.000 0.529 18 I N 3.530 124.039 120.570 -0.101 0.000 2.396 18 I HA 0.267 4.438 4.170 0.002 0.000 0.289 18 I C -0.152 175.956 176.117 -0.016 0.000 1.056 18 I CA -0.786 60.499 61.300 -0.025 0.000 1.365 18 I CB 0.222 38.212 38.000 -0.017 0.000 1.407 18 I HN 0.219 nan 8.210 nan 0.000 0.509 19 I N 7.647 128.223 120.570 0.011 0.000 2.330 19 I HA 0.141 4.312 4.170 0.002 0.000 0.289 19 I C -0.166 175.976 176.117 0.041 0.000 1.001 19 I CA -0.897 60.419 61.300 0.027 0.000 1.193 19 I CB 0.652 38.656 38.000 0.007 0.000 1.345 19 I HN 0.418 nan 8.210 nan 0.000 0.461 20 Y N 7.722 128.028 120.300 0.010 0.000 2.480 20 Y HA 0.208 4.760 4.550 0.003 0.000 0.341 20 Y C 0.224 176.139 175.900 0.025 0.000 1.031 20 Y CA 0.194 58.315 58.100 0.036 0.000 1.295 20 Y CB 0.288 38.791 38.460 0.072 0.000 1.162 20 Y HN 0.505 nan 8.280 nan 0.000 0.523 21 N N 7.798 126.185 118.700 -0.521 0.000 2.417 21 N HA 0.311 5.052 4.740 0.002 0.000 0.300 21 N C -2.879 172.391 175.510 -0.401 0.000 1.102 21 N CA -1.891 50.973 53.050 -0.309 0.000 0.886 21 N CB 1.268 39.636 38.487 -0.199 0.000 1.203 21 N HN 0.394 nan 8.380 nan 0.000 0.496 22 P HA 0.011 nan 4.420 nan 0.000 0.260 22 P C 0.875 178.104 177.300 -0.118 0.000 1.172 22 P CA 1.019 64.086 63.100 -0.054 0.000 0.760 22 P CB 0.188 31.881 31.700 -0.013 0.000 0.773 23 G N 2.017 110.770 108.800 -0.078 0.000 2.195 23 G HA2 -0.198 3.763 3.960 0.002 0.000 0.246 23 G HA3 -0.198 3.763 3.960 0.002 0.000 0.246 23 G C 0.032 174.866 174.900 -0.111 0.000 0.984 23 G CA -0.316 44.740 45.100 -0.072 0.000 0.633 23 G HN 0.488 nan 8.290 nan 0.000 0.525 24 D N 0.282 120.513 120.400 -0.282 0.000 2.414 24 D HA 0.442 5.083 4.640 0.002 0.000 0.242 24 D C 0.505 176.807 176.300 0.004 0.000 1.129 24 D CA 0.265 54.101 54.000 -0.274 0.000 0.885 24 D CB 1.649 42.053 40.800 -0.661 0.000 1.198 24 D HN 0.194 nan 8.370 nan 0.000 0.437 25 V N 3.914 123.850 119.914 0.035 0.000 2.384 25 V HA 0.404 4.525 4.120 0.002 0.000 0.287 25 V C 0.396 176.569 176.094 0.131 0.000 1.020 25 V CA -0.726 61.631 62.300 0.095 0.000 0.850 25 V CB 0.959 32.790 31.823 0.013 0.000 0.987 25 V HN 0.363 nan 8.190 nan 0.000 0.436 26 I N 1.615 122.333 120.570 0.246 0.000 2.846 26 I HA 0.875 5.046 4.170 0.002 0.000 0.307 26 I C -0.410 175.779 176.117 0.120 0.000 1.053 26 I CA -0.327 61.094 61.300 0.202 0.000 1.050 26 I CB 2.745 40.922 38.000 0.294 0.000 1.239 26 I HN 0.430 nan 8.210 nan 0.000 0.439 27 T N 5.489 120.074 114.554 0.052 0.000 2.886 27 T HA 0.676 5.027 4.350 0.002 0.000 0.292 27 T C -0.551 174.171 174.700 0.036 0.000 1.012 27 T CA -0.370 61.738 62.100 0.013 0.000 0.982 27 T CB 1.624 70.454 68.868 -0.062 0.000 1.018 27 T HN 0.453 nan 8.240 nan 0.000 0.451 28 I N 2.457 123.044 120.570 0.027 0.000 2.582 28 I HA 0.617 4.788 4.170 0.002 0.000 0.292 28 I C -1.013 175.119 176.117 0.025 0.000 1.066 28 I CA -1.123 60.189 61.300 0.019 0.000 1.053 28 I CB 2.325 40.300 38.000 -0.042 0.000 1.241 28 I HN 0.252 nan 8.210 nan 0.000 0.421 29 V N 4.346 124.279 119.914 0.033 0.000 2.638 29 V HA 0.796 4.917 4.120 0.002 0.000 0.306 29 V C -0.240 175.853 176.094 -0.001 0.000 1.052 29 V CA -0.495 61.813 62.300 0.013 0.000 0.885 29 V CB 1.763 33.602 31.823 0.026 0.000 0.999 29 V HN 0.837 nan 8.190 nan 0.000 0.424 30 A N 3.430 126.218 122.820 -0.053 0.000 2.374 30 A HA 1.049 5.370 4.320 0.002 0.000 0.317 30 A C -0.333 177.164 177.584 -0.145 0.000 1.094 30 A CA -0.140 51.848 52.037 -0.081 0.000 0.765 30 A CB 1.888 20.799 19.000 -0.149 0.000 1.268 30 A HN 1.593 nan 8.150 nan 0.000 0.438 31 A N 0.329 123.087 122.820 -0.104 0.000 2.566 31 A HA 1.031 5.353 4.320 0.002 0.000 0.292 31 A C 0.110 177.672 177.584 -0.037 0.000 1.112 31 A CA -0.024 51.927 52.037 -0.142 0.000 0.707 31 A CB 1.265 20.211 19.000 -0.091 0.000 1.302 31 A HN 2.861 nan 8.150 nan 0.000 0.409 32 G N -1.590 107.094 108.800 -0.193 0.000 2.343 32 G HA2 0.277 4.238 3.960 0.002 0.000 0.465 32 G HA3 0.277 4.238 3.960 0.002 0.000 0.465 32 G C -1.615 173.158 174.900 -0.211 0.000 1.282 32 G CA -0.452 44.597 45.100 -0.084 0.000 0.996 32 G HN 1.327 nan 8.290 nan 0.000 0.521 33 W N -0.070 121.413 121.300 0.304 0.000 2.839 33 W HA 0.768 5.429 4.660 0.003 0.000 0.334 33 W C 0.188 176.730 176.519 0.038 0.000 1.064 33 W CA -0.052 57.425 57.345 0.220 0.000 1.236 33 W CB 2.557 32.069 29.460 0.087 0.000 1.405 33 W HN 1.321 nan 8.180 nan 0.000 0.478 34 A N 1.806 124.823 122.820 0.327 0.000 2.594 34 A HA 0.850 5.171 4.320 0.002 0.000 0.291 34 A C -1.384 176.385 177.584 0.307 0.000 1.105 34 A CA -0.711 51.343 52.037 0.029 0.000 0.694 34 A CB 2.080 20.759 19.000 -0.534 0.000 1.291 34 A HN 0.378 nan 8.150 nan 0.000 0.410 35 S N -0.875 114.912 115.700 0.145 0.000 2.536 35 S HA 0.546 5.017 4.470 0.002 0.000 0.287 35 S C -0.160 174.565 174.600 0.208 0.000 1.101 35 S CA -0.284 58.080 58.200 0.273 0.000 0.950 35 S CB 0.854 64.110 63.200 0.092 0.000 1.056 35 S HN 1.383 nan 8.310 nan 0.000 0.481 36 Y N 2.450 122.925 120.300 0.293 0.000 2.490 36 Y HA 0.575 5.126 4.550 0.002 0.000 0.281 36 Y C 1.270 177.195 175.900 0.042 0.000 1.174 36 Y CA 0.441 58.630 58.100 0.149 0.000 1.295 36 Y CB -0.110 38.338 38.460 -0.020 0.000 1.062 36 Y HN 0.792 nan 8.280 nan 0.000 0.522 37 G N -0.731 107.952 108.800 -0.195 0.000 4.172 37 G HA2 -0.064 3.897 3.960 0.002 0.000 0.204 37 G HA3 -0.064 3.897 3.960 0.002 0.000 0.204 37 G C -2.230 172.581 174.900 -0.148 0.000 1.256 37 G CA -0.430 44.596 45.100 -0.123 0.000 0.886 37 G HN 0.251 nan 8.290 nan 0.000 0.344 38 P HA 0.219 nan 4.420 nan 0.000 0.269 38 P C 1.319 178.560 177.300 -0.098 0.000 1.217 38 P CA 1.175 64.211 63.100 -0.107 0.000 0.783 38 P CB 0.668 32.359 31.700 -0.015 0.000 0.898 39 T N -2.188 112.309 114.554 -0.094 0.000 2.929 39 T HA -0.147 4.204 4.350 0.002 0.000 0.271 39 T C 0.897 175.474 174.700 -0.205 0.000 1.085 39 T CA 0.724 62.751 62.100 -0.122 0.000 1.125 39 T CB -0.381 68.428 68.868 -0.098 0.000 0.874 39 T HN 0.443 nan 8.240 nan 0.000 0.494 40 Q N 0.983 120.598 119.800 -0.309 0.000 2.443 40 Q HA 0.299 4.640 4.340 0.002 0.000 0.232 40 Q C -0.583 175.011 176.000 -0.677 0.000 1.026 40 Q CA -0.053 55.404 55.803 -0.577 0.000 0.924 40 Q CB 0.538 28.761 28.738 -0.859 0.000 1.256 40 Q HN 0.372 nan 8.270 nan 0.000 0.519 41 K N 0.847 120.826 120.400 -0.701 0.000 2.395 41 K HA 0.479 4.800 4.320 0.002 0.000 0.247 41 K C -1.232 175.189 176.600 -0.299 0.000 0.973 41 K CA -0.775 55.333 56.287 -0.298 0.000 0.828 41 K CB 1.620 34.126 32.500 0.009 0.000 1.272 41 K HN 0.535 nan 8.250 nan 0.000 0.439 42 W N -0.137 121.423 121.300 0.434 0.000 2.902 42 W HA 0.385 5.046 4.660 0.001 0.000 0.346 42 W C 0.271 177.134 176.519 0.573 0.000 1.139 42 W CA -0.986 56.660 57.345 0.503 0.000 1.139 42 W CB 1.715 31.393 29.460 0.363 0.000 1.439 42 W HN 0.762 nan 8.180 nan 0.000 0.558 43 G N 0.997 110.119 108.800 0.536 0.000 2.588 43 G HA2 0.255 4.216 3.960 0.002 0.000 0.278 43 G HA3 0.255 4.216 3.960 0.002 0.000 0.278 43 G C -1.893 173.047 174.900 0.067 0.000 1.307 43 G CA -0.763 44.390 45.100 0.088 0.000 1.016 43 G HN 0.095 nan 8.290 nan 0.000 0.503 44 P HA -0.023 nan 4.420 nan 0.000 0.228 44 P C 1.233 178.381 177.300 -0.253 0.000 1.151 44 P CA 0.973 63.581 63.100 -0.820 0.000 0.770 44 P CB 0.190 31.365 31.700 -0.875 0.000 0.786 45 Q N -1.070 118.691 119.800 -0.064 0.000 2.425 45 Q HA 0.234 4.576 4.340 0.002 0.000 0.204 45 Q C 1.223 177.322 176.000 0.165 0.000 0.933 45 Q CA 0.382 56.221 55.803 0.060 0.000 0.939 45 Q CB -0.144 28.657 28.738 0.106 0.000 1.044 45 Q HN 0.164 nan 8.270 nan 0.000 0.513 46 G N 2.133 111.039 108.800 0.178 0.000 2.598 46 G HA2 -0.281 3.681 3.960 0.002 0.000 0.244 46 G HA3 -0.281 3.681 3.960 0.002 0.000 0.244 46 G C -0.922 173.932 174.900 -0.077 0.000 1.302 46 G CA -0.128 45.037 45.100 0.109 0.000 0.903 46 G HN 0.337 nan 8.290 nan 0.000 0.575 47 D N 0.505 120.643 120.400 -0.438 0.000 2.427 47 D HA 0.404 5.045 4.640 0.002 0.000 0.226 47 D C 1.826 177.749 176.300 -0.628 0.000 1.076 47 D CA -0.239 53.329 54.000 -0.720 0.000 0.849 47 D CB 0.556 40.643 40.800 -1.189 0.000 1.052 47 D HN 0.653 nan 8.370 nan 0.000 0.515 48 R N 2.812 122.875 120.500 -0.729 0.000 2.237 48 R HA -0.018 4.323 4.340 0.002 0.000 0.219 48 R C 0.278 176.202 176.300 -0.627 0.000 1.080 48 R CA 0.755 56.075 56.100 -1.299 0.000 0.995 48 R CB 0.076 29.828 30.300 -0.913 0.000 0.875 48 R HN 0.249 nan 8.270 nan 0.000 0.462 49 E N 0.663 120.688 120.200 -0.292 0.000 2.385 49 E HA -0.039 4.312 4.350 0.002 0.000 0.194 49 E C -0.262 176.310 176.600 -0.046 0.000 1.013 49 E CA 0.376 56.715 56.400 -0.103 0.000 0.866 49 E CB -0.106 29.603 29.700 0.016 0.000 0.832 49 E HN 0.423 nan 8.360 nan 0.000 0.500 50 H N 2.263 121.213 119.070 -0.199 0.000 2.527 50 H HA 0.179 4.736 4.556 0.002 0.000 0.321 50 H C -2.076 173.176 175.328 -0.127 0.000 1.087 50 H CA -1.845 54.105 56.048 -0.163 0.000 1.337 50 H CB 0.848 30.424 29.762 -0.310 0.000 1.440 50 H HN -0.143 nan 8.280 nan 0.000 0.490 51 P HA 0.051 nan 4.420 nan 0.000 0.274 51 P C -0.561 176.604 177.300 -0.225 0.000 1.237 51 P CA -0.413 62.530 63.100 -0.263 0.000 0.793 51 P CB 0.845 32.388 31.700 -0.262 0.000 0.977 52 D N 1.194 121.546 120.400 -0.080 0.000 2.336 52 D HA 0.029 4.671 4.640 0.002 0.000 0.249 52 D C 0.125 176.410 176.300 -0.025 0.000 1.213 52 D CA 0.197 54.183 54.000 -0.024 0.000 0.870 52 D CB 0.405 41.237 40.800 0.052 0.000 1.076 52 D HN 0.223 nan 8.370 nan 0.000 0.483 53 Q N 2.231 122.013 119.800 -0.030 0.000 2.186 53 Q HA 0.367 4.708 4.340 0.002 0.000 0.241 53 Q C 0.546 176.561 176.000 0.026 0.000 0.849 53 Q CA -0.349 55.448 55.803 -0.010 0.000 1.053 53 Q CB 1.025 29.752 28.738 -0.019 0.000 1.146 53 Q HN 0.663 nan 8.270 nan 0.000 0.475 54 G N 1.099 109.935 108.800 0.059 0.000 2.337 54 G HA2 -0.155 3.806 3.960 0.002 0.000 0.134 54 G HA3 -0.155 3.806 3.960 0.002 0.000 0.134 54 G C -0.279 174.612 174.900 -0.015 0.000 1.052 54 G CA -0.707 44.448 45.100 0.091 0.000 0.737 54 G HN 0.204 nan 8.290 nan 0.000 0.485 55 L N 0.441 121.593 121.223 -0.118 0.000 2.467 55 L HA 0.320 4.661 4.340 0.002 0.000 0.270 55 L C 2.492 179.155 176.870 -0.345 0.000 1.205 55 L CA -0.030 54.676 54.840 -0.223 0.000 0.828 55 L CB 0.428 42.344 42.059 -0.238 0.000 1.101 55 L HN 0.406 nan 8.230 nan 0.000 0.479 56 I N -1.107 119.350 120.570 -0.188 0.000 2.614 56 I HA -0.071 4.100 4.170 0.002 0.000 0.258 56 I C 0.850 176.820 176.117 -0.245 0.000 1.189 56 I CA 0.654 61.859 61.300 -0.159 0.000 1.462 56 I CB -0.079 37.909 38.000 -0.020 0.000 1.092 56 I HN 0.442 nan 8.210 nan 0.000 0.442 57 C N 2.387 121.518 119.300 -0.282 0.000 2.344 57 C HA 0.433 4.894 4.460 0.002 0.000 0.326 57 C C 1.399 176.216 174.990 -0.288 0.000 1.201 57 C CA -0.593 58.278 59.018 -0.244 0.000 1.410 57 C CB 0.167 27.818 27.740 -0.148 0.000 2.070 57 C HN 0.393 nan 8.230 nan 0.000 0.445 58 H N 1.638 120.666 119.070 -0.070 0.000 2.555 58 H HA 0.037 4.594 4.556 0.002 0.000 0.269 58 H C 0.603 175.862 175.328 -0.115 0.000 0.988 58 H CA 0.874 56.873 56.048 -0.081 0.000 1.178 58 H CB 0.339 30.065 29.762 -0.059 0.000 1.373 58 H HN 0.723 nan 8.280 nan 0.000 0.588 59 D N 0.380 120.755 120.400 -0.042 0.000 2.342 59 D HA 0.322 4.963 4.640 0.002 0.000 0.221 59 D C 0.473 176.644 176.300 -0.215 0.000 1.101 59 D CA 0.111 54.046 54.000 -0.107 0.000 0.837 59 D CB 0.709 41.468 40.800 -0.069 0.000 0.938 59 D HN 0.237 nan 8.370 nan 0.000 0.508 60 A N -0.038 122.633 122.820 -0.249 0.000 2.556 60 A HA 0.568 4.889 4.320 0.002 0.000 0.294 60 A C -0.867 176.520 177.584 -0.328 0.000 1.091 60 A CA -0.682 51.151 52.037 -0.342 0.000 0.704 60 A CB 1.086 19.957 19.000 -0.215 0.000 1.300 60 A HN -0.115 nan 8.150 nan 0.000 0.406 61 F N 0.035 119.911 119.950 -0.123 0.000 2.444 61 F HA 0.342 4.870 4.527 0.002 0.000 0.331 61 F C 1.406 177.054 175.800 -0.253 0.000 1.167 61 F CA -0.540 57.362 58.000 -0.164 0.000 1.262 61 F CB 0.407 39.316 39.000 -0.152 0.000 1.196 61 F HN 0.600 nan 8.300 nan 0.000 0.583 62 C N 2.592 121.829 119.300 -0.105 0.000 2.590 62 C HA 0.389 4.850 4.460 0.002 0.000 0.411 62 C C 1.321 176.028 174.990 -0.472 0.000 1.420 62 C CA 0.961 59.735 59.018 -0.407 0.000 1.643 62 C CB -1.351 26.008 27.740 -0.635 0.000 2.528 62 C HN 1.164 nan 8.230 nan 0.000 0.606 63 G N 4.035 112.505 108.800 -0.551 0.000 2.175 63 G HA2 0.023 3.984 3.960 0.002 0.000 0.244 63 G HA3 0.023 3.984 3.960 0.002 0.000 0.244 63 G C 0.213 175.001 174.900 -0.185 0.000 0.982 63 G CA 0.243 45.045 45.100 -0.496 0.000 0.641 63 G HN 1.679 nan 8.290 nan 0.000 0.527 64 A N -0.303 122.413 122.820 -0.173 0.000 2.332 64 A HA 0.757 5.078 4.320 0.002 0.000 0.258 64 A C 0.370 177.966 177.584 0.020 0.000 1.087 64 A CA -0.028 51.992 52.037 -0.028 0.000 0.802 64 A CB 0.797 19.764 19.000 -0.054 0.000 1.042 64 A HN 1.427 nan 8.150 nan 0.000 0.489 65 L N 2.366 123.617 121.223 0.046 0.000 2.367 65 L HA 0.514 4.855 4.340 0.002 0.000 0.275 65 L C 0.144 177.004 176.870 -0.016 0.000 1.129 65 L CA 0.410 55.309 54.840 0.097 0.000 0.839 65 L CB 0.860 42.922 42.059 0.004 0.000 1.133 65 L HN 0.792 nan 8.230 nan 0.000 0.453 66 V N 3.539 123.454 119.914 0.002 0.000 3.158 66 V HA 0.787 4.908 4.120 0.002 0.000 0.311 66 V C -0.453 175.608 176.094 -0.054 0.000 1.181 66 V CA -0.800 61.466 62.300 -0.057 0.000 1.054 66 V CB 1.951 33.734 31.823 -0.066 0.000 1.085 66 V HN 1.022 nan 8.190 nan 0.000 0.446 67 M N 0.318 119.861 119.600 -0.095 0.000 2.664 67 M HA 0.753 5.234 4.480 0.002 0.000 0.279 67 M C -1.473 174.775 176.300 -0.088 0.000 1.275 67 M CA -0.833 54.408 55.300 -0.098 0.000 0.829 67 M CB 2.619 35.129 32.600 -0.150 0.000 1.727 67 M HN 0.621 nan 8.290 nan 0.000 0.459 68 K N 1.051 121.404 120.400 -0.077 0.000 2.328 68 K HA 0.764 5.086 4.320 0.002 0.000 0.246 68 K C -1.593 174.971 176.600 -0.059 0.000 0.955 68 K CA -0.615 55.637 56.287 -0.058 0.000 0.817 68 K CB 2.932 35.407 32.500 -0.042 0.000 1.208 68 K HN 0.651 nan 8.250 nan 0.000 0.432 69 I N 2.261 122.809 120.570 -0.037 0.000 2.382 69 I HA 0.253 4.424 4.170 0.002 0.000 0.286 69 I C 0.797 176.920 176.117 0.010 0.000 1.002 69 I CA 0.002 61.295 61.300 -0.012 0.000 1.135 69 I CB 1.397 39.388 38.000 -0.014 0.000 1.288 69 I HN 0.953 nan 8.210 nan 0.000 0.448 70 G N 6.298 115.106 108.800 0.014 0.000 2.611 70 G HA2 -0.317 3.644 3.960 0.002 0.000 0.301 70 G HA3 -0.317 3.644 3.960 0.002 0.000 0.301 70 G C 0.409 175.308 174.900 -0.002 0.000 1.233 70 G CA 0.189 45.296 45.100 0.011 0.000 0.993 70 G HN 0.670 nan 8.290 nan 0.000 0.553 71 N N 1.712 120.413 118.700 0.002 0.000 2.380 71 N HA 0.288 5.029 4.740 0.002 0.000 0.255 71 N C 0.913 176.423 175.510 -0.000 0.000 1.158 71 N CA 0.707 53.756 53.050 -0.002 0.000 0.878 71 N CB 0.659 39.146 38.487 -0.001 0.000 1.138 71 N HN 0.901 nan 8.380 nan 0.000 0.509 72 S N -0.583 115.117 115.700 0.000 0.000 2.580 72 S HA 0.310 4.781 4.470 0.002 0.000 0.266 72 S C 1.103 175.700 174.600 -0.004 0.000 1.354 72 S CA -0.484 57.717 58.200 0.001 0.000 1.008 72 S CB 0.986 64.188 63.200 0.003 0.000 0.898 72 S HN 0.212 nan 8.310 nan 0.000 0.555 73 G N 0.622 109.422 108.800 0.000 0.000 2.716 73 G HA2 0.417 4.378 3.960 0.002 0.000 0.251 73 G HA3 0.417 4.378 3.960 0.002 0.000 0.251 73 G C 0.238 175.130 174.900 -0.014 0.000 1.224 73 G CA -0.178 44.921 45.100 -0.003 0.000 0.891 73 G HN 1.173 nan 8.290 nan 0.000 0.561 74 T N -1.649 112.891 114.554 -0.024 0.000 2.901 74 T HA 0.481 4.832 4.350 0.002 0.000 0.301 74 T C 0.094 174.766 174.700 -0.046 0.000 1.012 74 T CA -0.178 61.896 62.100 -0.043 0.000 1.135 74 T CB 0.760 69.593 68.868 -0.058 0.000 0.936 74 T HN 0.296 nan 8.240 nan 0.000 0.539 75 I N 4.065 124.594 120.570 -0.069 0.000 2.436 75 I HA 0.358 4.530 4.170 0.002 0.000 0.289 75 I C -2.459 173.579 176.117 -0.131 0.000 1.010 75 I CA -3.061 58.191 61.300 -0.081 0.000 1.098 75 I CB 2.324 40.268 38.000 -0.092 0.000 1.266 75 I HN 0.406 nan 8.210 nan 0.000 0.434 76 P HA 0.049 nan 4.420 nan 0.000 0.268 76 P C 0.369 177.549 177.300 -0.200 0.000 1.204 76 P CA 0.006 63.017 63.100 -0.147 0.000 0.768 76 P CB 1.058 32.677 31.700 -0.134 0.000 0.842 77 V N 1.929 121.731 119.914 -0.186 0.000 2.908 77 V HA -0.022 4.099 4.120 0.002 0.000 0.240 77 V C 0.999 176.993 176.094 -0.167 0.000 1.117 77 V CA 0.853 63.027 62.300 -0.211 0.000 1.133 77 V CB -1.450 30.262 31.823 -0.185 0.000 0.857 77 V HN 0.682 nan 8.190 nan 0.000 0.478 78 N N 0.386 118.996 118.700 -0.149 0.000 1.222 78 N HA -0.334 4.407 4.740 0.002 0.000 0.134 78 N C 1.278 176.676 175.510 -0.186 0.000 0.787 78 N CA 2.016 54.978 53.050 -0.147 0.000 0.929 78 N CB -1.224 37.201 38.487 -0.102 0.000 1.170 78 N HN 0.532 nan 8.380 nan 0.000 0.541 79 T N -1.877 112.587 114.554 -0.150 0.000 3.072 79 T HA 0.410 4.761 4.350 0.002 0.000 0.266 79 T C 0.876 175.511 174.700 -0.109 0.000 1.127 79 T CA 1.221 63.229 62.100 -0.152 0.000 1.107 79 T CB -0.265 68.538 68.868 -0.107 0.000 0.910 79 T HN 1.169 nan 8.240 nan 0.000 0.513 80 G N 0.125 108.866 108.800 -0.099 0.000 2.359 80 G HA2 0.354 4.315 3.960 0.002 0.000 0.303 80 G HA3 0.354 4.315 3.960 0.002 0.000 0.303 80 G C -2.176 172.686 174.900 -0.065 0.000 1.293 80 G CA -0.987 44.068 45.100 -0.075 0.000 0.964 80 G HN 0.423 nan 8.290 nan 0.000 0.531 81 L N -0.545 120.656 121.223 -0.037 0.000 2.431 81 L HA 0.709 5.050 4.340 0.002 0.000 0.266 81 L C -1.309 175.653 176.870 0.153 0.000 0.978 81 L CA -0.724 54.111 54.840 -0.008 0.000 0.822 81 L CB 2.514 44.424 42.059 -0.248 0.000 1.310 81 L HN 0.577 nan 8.230 nan 0.000 0.409 82 F N 3.306 123.306 119.950 0.082 0.000 2.403 82 F HA 0.482 5.011 4.527 0.003 0.000 0.355 82 F C 0.489 176.376 175.800 0.144 0.000 1.119 82 F CA -0.511 57.544 58.000 0.092 0.000 1.007 82 F CB 0.619 39.657 39.000 0.062 0.000 1.194 82 F HN 0.470 nan 8.300 nan 0.000 0.443 83 R N 3.359 123.694 120.500 -0.276 0.000 3.205 83 R HA -0.271 4.070 4.340 0.002 0.000 0.249 83 R C -1.346 175.011 176.300 0.095 0.000 0.937 83 R CA 0.700 56.702 56.100 -0.163 0.000 0.641 83 R CB -1.489 28.610 30.300 -0.335 0.000 1.114 83 R HN 0.692 nan 8.270 nan 0.000 0.451 84 W N 0.808 122.093 121.300 -0.026 0.000 2.438 84 W HA 0.513 5.173 4.660 -0.000 0.000 0.324 84 W C -0.411 176.135 176.519 0.044 0.000 1.119 84 W CA -0.516 56.836 57.345 0.012 0.000 1.221 84 W CB 1.123 30.584 29.460 0.002 0.000 1.253 84 W HN -0.037 nan 8.180 nan 0.000 0.555 85 V N 5.716 125.284 119.914 -0.577 0.000 2.680 85 V HA 0.708 4.829 4.120 0.002 0.000 0.309 85 V C 0.290 175.588 176.094 -1.327 0.000 1.052 85 V CA -1.145 60.819 62.300 -0.560 0.000 0.908 85 V CB 1.011 32.681 31.823 -0.256 0.000 1.001 85 V HN 0.755 nan 8.190 nan 0.000 0.431 86 A N 5.671 127.878 122.820 -1.021 0.000 2.304 86 A HA 0.804 5.125 4.320 0.002 0.000 0.271 86 A C -2.263 175.058 177.584 -0.438 0.000 1.091 86 A CA -1.199 50.255 52.037 -0.972 0.000 0.812 86 A CB -0.199 18.400 19.000 -0.668 0.000 1.056 86 A HN 0.708 nan 8.150 nan 0.000 0.489 87 P HA 0.076 nan 4.420 nan 0.000 0.271 87 P C -0.379 176.876 177.300 -0.075 0.000 1.233 87 P CA -0.458 62.557 63.100 -0.143 0.000 0.789 87 P CB 0.249 31.900 31.700 -0.082 0.000 0.951 88 N N 1.179 119.851 118.700 -0.047 0.000 2.345 88 N HA -0.072 4.669 4.740 0.002 0.000 0.243 88 N C 0.345 175.854 175.510 -0.002 0.000 1.246 88 N CA 0.598 53.638 53.050 -0.017 0.000 0.863 88 N CB -0.891 37.585 38.487 -0.017 0.000 1.096 88 N HN 0.426 nan 8.380 nan 0.000 0.446 89 N N -1.954 116.755 118.700 0.016 0.000 2.741 89 N HA -0.176 4.565 4.740 0.002 0.000 0.251 89 N C -1.461 174.067 175.510 0.029 0.000 1.112 89 N CA 0.360 53.422 53.050 0.021 0.000 0.750 89 N CB -0.758 37.735 38.487 0.010 0.000 1.119 89 N HN 0.161 nan 8.380 nan 0.000 0.561 90 V N 1.196 121.135 119.914 0.042 0.000 2.378 90 V HA 0.587 4.708 4.120 0.002 0.000 0.288 90 V C -0.010 176.162 176.094 0.131 0.000 1.016 90 V CA -0.331 61.997 62.300 0.046 0.000 0.840 90 V CB 1.553 33.374 31.823 -0.004 0.000 0.994 90 V HN 0.205 nan 8.190 nan 0.000 0.431 91 Q N 3.946 123.827 119.800 0.134 0.000 2.578 91 Q HA 0.776 5.117 4.340 0.002 0.000 0.284 91 Q C -0.308 175.772 176.000 0.133 0.000 0.960 91 Q CA -0.125 55.804 55.803 0.210 0.000 0.809 91 Q CB 2.100 30.928 28.738 0.149 0.000 1.462 91 Q HN 1.357 nan 8.270 nan 0.000 0.392 92 G N -0.071 108.812 108.800 0.138 0.000 2.373 92 G HA2 0.449 4.410 3.960 0.002 0.000 0.634 92 G HA3 0.449 4.410 3.960 0.002 0.000 0.634 92 G C -0.972 173.969 174.900 0.068 0.000 1.267 92 G CA -0.016 45.129 45.100 0.075 0.000 1.008 92 G HN 1.332 nan 8.290 nan 0.000 0.497 93 A N -0.454 122.378 122.820 0.020 0.000 2.498 93 A HA 0.545 4.866 4.320 0.002 0.000 0.239 93 A C 0.779 178.344 177.584 -0.033 0.000 1.068 93 A CA 0.306 52.334 52.037 -0.016 0.000 0.766 93 A CB -0.157 18.819 19.000 -0.040 0.000 1.003 93 A HN 1.076 nan 8.150 nan 0.000 0.497 94 I N 2.244 122.771 120.570 -0.071 0.000 2.371 94 I HA 0.195 4.366 4.170 0.002 0.000 0.290 94 I C 0.154 176.164 176.117 -0.177 0.000 1.028 94 I CA 0.202 61.434 61.300 -0.112 0.000 1.345 94 I CB 1.101 39.025 38.000 -0.126 0.000 1.407 94 I HN 0.540 nan 8.210 nan 0.000 0.501 95 T N 7.509 121.981 114.554 -0.137 0.000 2.779 95 T HA 0.528 4.879 4.350 0.002 0.000 0.280 95 T C -0.158 174.474 174.700 -0.113 0.000 0.987 95 T CA -0.506 61.513 62.100 -0.135 0.000 0.966 95 T CB 1.220 70.036 68.868 -0.087 0.000 0.933 95 T HN 0.284 nan 8.240 nan 0.000 0.442 96 L N 4.543 125.701 121.223 -0.109 0.000 2.289 96 L HA 0.657 4.998 4.340 0.002 0.000 0.285 96 L C -0.557 176.337 176.870 0.041 0.000 1.049 96 L CA -0.734 54.087 54.840 -0.032 0.000 0.804 96 L CB 0.918 42.971 42.059 -0.009 0.000 1.195 96 L HN 0.528 nan 8.230 nan 0.000 0.428 97 I N 1.975 122.594 120.570 0.083 0.000 2.619 97 I HA 0.254 4.425 4.170 0.002 0.000 0.292 97 I C -0.922 175.347 176.117 0.254 0.000 1.100 97 I CA -0.808 60.579 61.300 0.145 0.000 1.043 97 I CB 2.003 40.054 38.000 0.084 0.000 1.239 97 I HN 0.309 nan 8.210 nan 0.000 0.420 98 Y N 4.417 124.840 120.300 0.205 0.000 2.442 98 Y HA 0.151 4.702 4.550 0.001 0.000 0.330 98 Y C 0.496 176.522 175.900 0.210 0.000 1.129 98 Y CA 0.045 58.282 58.100 0.229 0.000 1.365 98 Y CB 0.449 39.033 38.460 0.207 0.000 1.233 98 Y HN 0.530 nan 8.280 nan 0.000 0.529 99 N N 5.021 123.537 118.700 -0.307 0.000 2.402 99 N HA 0.125 4.866 4.740 0.002 0.000 0.252 99 N C -1.375 173.875 175.510 -0.435 0.000 1.118 99 N CA 0.206 53.096 53.050 -0.268 0.000 0.945 99 N CB 0.035 38.368 38.487 -0.256 0.000 1.147 99 N HN 0.716 nan 8.380 nan 0.000 0.495 100 D N 1.162 121.377 120.400 -0.307 0.000 2.664 100 D HA 0.363 5.004 4.640 0.002 0.000 0.292 100 D C -1.042 175.132 176.300 -0.210 0.000 1.214 100 D CA -0.489 53.249 54.000 -0.437 0.000 0.932 100 D CB 1.684 41.992 40.800 -0.819 0.000 1.420 100 D HN 0.051 nan 8.370 nan 0.000 0.471 101 V N 2.364 122.185 119.914 -0.155 0.000 2.530 101 V HA 0.316 4.437 4.120 0.002 0.000 0.282 101 V C -1.926 174.245 176.094 0.128 0.000 1.048 101 V CA -1.236 61.059 62.300 -0.008 0.000 0.997 101 V CB 1.084 32.906 31.823 -0.001 0.000 0.987 101 V HN 0.467 nan 8.190 nan 0.000 0.477 102 P HA 0.131 nan 4.420 nan 0.000 0.264 102 P C 0.935 178.340 177.300 0.176 0.000 1.183 102 P CA 1.443 64.672 63.100 0.215 0.000 0.763 102 P CB 0.417 32.183 31.700 0.111 0.000 0.807 103 G N 2.196 111.120 108.800 0.207 0.000 2.179 103 G HA2 -0.259 3.702 3.960 0.002 0.000 0.260 103 G HA3 -0.259 3.702 3.960 0.002 0.000 0.260 103 G C 0.582 175.580 174.900 0.162 0.000 0.977 103 G CA 0.564 45.755 45.100 0.150 0.000 0.641 103 G HN 0.736 nan 8.290 nan 0.000 0.533 104 T N -3.438 111.241 114.554 0.208 0.000 3.200 104 T HA 0.430 4.781 4.350 0.002 0.000 0.284 104 T C 1.328 176.097 174.700 0.114 0.000 1.009 104 T CA 0.429 62.603 62.100 0.123 0.000 0.907 104 T CB -0.043 68.859 68.868 0.057 0.000 1.120 104 T HN 0.223 nan 8.240 nan 0.000 0.534 105 Y N 1.583 121.930 120.300 0.078 0.000 2.519 105 Y HA 0.329 4.880 4.550 0.002 0.000 0.287 105 Y C 2.537 178.471 175.900 0.057 0.000 1.128 105 Y CA 0.408 58.560 58.100 0.088 0.000 1.282 105 Y CB -0.389 38.118 38.460 0.078 0.000 1.027 105 Y HN 0.442 nan 8.280 nan 0.000 0.551 106 G N 0.798 109.705 108.800 0.178 0.000 2.448 106 G HA2 -0.293 3.668 3.960 0.002 0.000 0.219 106 G HA3 -0.293 3.668 3.960 0.002 0.000 0.219 106 G C 1.343 176.283 174.900 0.067 0.000 1.127 106 G CA 1.145 46.309 45.100 0.105 0.000 0.766 106 G HN 0.473 nan 8.290 nan 0.000 0.552 107 N N 0.499 119.236 118.700 0.061 0.000 2.268 107 N HA 0.052 4.793 4.740 0.002 0.000 0.204 107 N C -0.200 175.320 175.510 0.016 0.000 1.124 107 N CA -0.402 52.668 53.050 0.032 0.000 0.838 107 N CB -0.291 38.214 38.487 0.031 0.000 0.994 107 N HN 0.039 nan 8.380 nan 0.000 0.489 108 N N 0.518 119.231 118.700 0.022 0.000 2.493 108 N HA 0.353 5.095 4.740 0.002 0.000 0.275 108 N C -0.198 175.270 175.510 -0.071 0.000 1.186 108 N CA -0.204 52.833 53.050 -0.022 0.000 0.978 108 N CB 1.409 39.877 38.487 -0.031 0.000 1.184 108 N HN 0.418 nan 8.380 nan 0.000 0.487 109 S N -1.846 113.777 115.700 -0.128 0.000 2.625 109 S HA 0.853 5.324 4.470 0.002 0.000 0.271 109 S C 0.017 174.506 174.600 -0.185 0.000 1.161 109 S CA -0.234 57.891 58.200 -0.125 0.000 0.820 109 S CB 1.385 64.540 63.200 -0.074 0.000 1.137 109 S HN 0.985 nan 8.310 nan 0.000 0.470 110 G N 0.453 109.166 108.800 -0.146 0.000 2.760 110 G HA2 0.366 4.327 3.960 0.002 0.000 0.246 110 G HA3 0.366 4.327 3.960 0.002 0.000 0.246 110 G C -0.263 174.477 174.900 -0.267 0.000 1.359 110 G CA 0.166 45.174 45.100 -0.153 0.000 0.861 110 G HN 2.468 nan 8.290 nan 0.000 0.541 111 S N -1.586 113.948 115.700 -0.278 0.000 2.615 111 S HA 0.814 5.285 4.470 0.002 0.000 0.269 111 S C -1.331 173.087 174.600 -0.302 0.000 1.161 111 S CA -0.876 57.132 58.200 -0.319 0.000 0.817 111 S CB 1.947 65.080 63.200 -0.111 0.000 1.131 111 S HN 1.472 nan 8.310 nan 0.000 0.467 112 F N 1.198 121.178 119.950 0.051 0.000 2.495 112 F HA 0.731 5.259 4.527 0.002 0.000 0.327 112 F C 0.773 176.602 175.800 0.048 0.000 1.103 112 F CA -0.985 57.042 58.000 0.045 0.000 0.949 112 F CB 2.097 41.141 39.000 0.074 0.000 1.142 112 F HN 0.700 nan 8.300 nan 0.000 0.457 113 S N 1.883 117.717 115.700 0.223 0.000 2.537 113 S HA 0.741 5.212 4.470 0.002 0.000 0.275 113 S C -0.896 173.779 174.600 0.125 0.000 1.272 113 S CA -0.339 57.932 58.200 0.118 0.000 1.050 113 S CB 0.383 63.615 63.200 0.053 0.000 0.961 113 S HN 0.401 nan 8.310 nan 0.000 0.496 114 V N 5.977 125.969 119.914 0.130 0.000 2.686 114 V HA 0.513 4.634 4.120 0.002 0.000 0.306 114 V C -0.517 175.671 176.094 0.157 0.000 1.065 114 V CA -1.073 61.336 62.300 0.181 0.000 0.894 114 V CB 2.169 34.186 31.823 0.323 0.000 1.004 114 V HN 0.849 nan 8.190 nan 0.000 0.424 115 N N 3.801 122.577 118.700 0.127 0.000 2.321 115 N HA 0.707 5.449 4.740 0.002 0.000 0.299 115 N C -1.325 174.285 175.510 0.167 0.000 1.048 115 N CA -0.378 52.744 53.050 0.119 0.000 0.836 115 N CB 2.698 41.217 38.487 0.053 0.000 1.269 115 N HN 0.560 nan 8.380 nan 0.000 0.486 116 I N 0.633 121.335 120.570 0.220 0.000 2.498 116 I HA 0.502 4.673 4.170 0.002 0.000 0.290 116 I C 0.359 176.562 176.117 0.142 0.000 1.032 116 I CA -0.847 60.558 61.300 0.175 0.000 1.073 116 I CB 2.289 40.409 38.000 0.199 0.000 1.251 116 I HN 0.395 nan 8.210 nan 0.000 0.426 117 G N 4.425 113.282 108.800 0.095 0.000 2.574 117 G HA2 0.574 4.535 3.960 0.002 0.000 0.299 117 G HA3 0.574 4.535 3.960 0.002 0.000 0.299 117 G C -1.353 173.583 174.900 0.060 0.000 1.298 117 G CA -0.704 44.440 45.100 0.072 0.000 0.952 117 G HN 0.452 nan 8.290 nan 0.000 0.477 118 K N 1.176 121.603 120.400 0.045 0.000 2.156 118 K HA 0.321 4.642 4.320 0.002 0.000 0.271 118 K C -0.797 175.806 176.600 0.004 0.000 0.995 118 K CA -0.670 55.634 56.287 0.028 0.000 0.890 118 K CB 1.547 34.054 32.500 0.011 0.000 1.073 118 K HN 0.445 nan 8.250 nan 0.000 0.454 119 D N 1.698 122.091 120.400 -0.011 0.000 2.388 119 D HA 0.015 4.656 4.640 0.002 0.000 0.254 119 D C 0.013 176.297 176.300 -0.028 0.000 1.111 119 D CA -0.322 53.657 54.000 -0.034 0.000 0.993 119 D CB 0.947 41.704 40.800 -0.072 0.000 1.118 119 D HN 0.387 nan 8.370 nan 0.000 0.502 120 Q N 0.351 120.134 119.800 -0.028 0.000 2.364 120 Q HA 0.223 4.565 4.340 0.002 0.000 0.267 120 Q C -0.587 175.399 176.000 -0.024 0.000 0.999 120 Q CA 0.122 55.912 55.803 -0.022 0.000 0.886 120 Q CB 0.519 29.248 28.738 -0.016 0.000 1.243 120 Q HN 0.546 nan 8.270 nan 0.000 0.415 121 S N 0.000 115.687 115.700 -0.022 0.000 2.498 121 S HA 0.000 4.471 4.470 0.002 0.000 0.327 121 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 121 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517