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 3duk_1_F DATA FIRST_RESID 0 DATA SEQUENCE GXSVKVSVDD IDGITEVLNV YXNAAESGTG EEXSAAFHKD ATIFGYVGDK DATA SEQUENCE LAFNGPIKDL YDWHNSNGPA KNVQSRITNI DIVGTVAHAR VEAENWTNFK DATA SEQUENCE FSDLFLLLKL DGKWTIVNKV FHLHA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.902 174.900 0.004 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 3 V N 1.207 121.145 119.914 0.040 0.000 3.542 3 V HA 0.519 4.639 4.120 -0.000 0.000 0.296 3 V C 0.639 176.763 176.094 0.049 0.000 1.364 3 V CA 0.272 62.603 62.300 0.053 0.000 1.118 3 V CB -0.571 31.281 31.823 0.048 0.000 0.972 3 V HN 0.764 nan 8.190 nan 0.000 0.430 4 K N 1.753 122.176 120.400 0.040 0.000 2.491 4 K HA 0.170 4.490 4.320 -0.000 0.000 0.279 4 K C -0.260 176.364 176.600 0.041 0.000 1.026 4 K CA -0.019 56.289 56.287 0.034 0.000 1.070 4 K CB 0.749 33.266 32.500 0.027 0.000 0.887 4 K HN 0.369 nan 8.250 nan 0.000 0.481 5 V N 4.910 124.844 119.914 0.033 0.000 2.521 5 V HA 0.015 4.135 4.120 -0.000 0.000 0.286 5 V C 0.387 176.496 176.094 0.025 0.000 1.034 5 V CA -0.051 62.267 62.300 0.030 0.000 1.045 5 V CB 0.659 32.489 31.823 0.013 0.000 0.974 5 V HN 0.917 nan 8.190 nan 0.000 0.480 6 S N 3.777 119.497 115.700 0.034 0.000 2.578 6 S HA 0.482 4.952 4.470 -0.000 0.000 0.301 6 S C 0.575 175.185 174.600 0.016 0.000 1.091 6 S CA -0.763 57.456 58.200 0.030 0.000 1.032 6 S CB 1.849 65.078 63.200 0.048 0.000 1.064 6 S HN 0.250 nan 8.310 nan 0.000 0.508 7 V N 1.467 121.387 119.914 0.010 0.000 2.759 7 V HA -0.104 4.016 4.120 -0.000 0.000 0.256 7 V C 2.232 178.328 176.094 0.005 0.000 1.080 7 V CA 2.255 64.555 62.300 -0.001 0.000 1.101 7 V CB -1.104 30.719 31.823 0.000 0.000 0.698 7 V HN 1.045 nan 8.190 nan 0.000 0.477 8 D N 0.223 120.640 120.400 0.028 0.000 2.097 8 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 8 D C 1.798 178.140 176.300 0.071 0.000 0.984 8 D CA 1.345 55.375 54.000 0.050 0.000 0.826 8 D CB -0.034 40.807 40.800 0.067 0.000 0.973 8 D HN 0.339 nan 8.370 nan 0.000 0.460 9 D N -0.341 120.113 120.400 0.089 0.000 2.144 9 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 9 D C 2.240 178.433 176.300 -0.178 0.000 0.978 9 D CA 0.445 54.500 54.000 0.092 0.000 0.833 9 D CB -0.181 40.725 40.800 0.178 0.000 0.961 9 D HN 0.362 nan 8.370 nan 0.000 0.470 10 I N 1.223 121.717 120.570 -0.126 0.000 2.163 10 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 10 I C 1.734 177.759 176.117 -0.154 0.000 1.085 10 I CA 1.224 62.427 61.300 -0.161 0.000 1.347 10 I CB -0.135 37.811 38.000 -0.091 0.000 1.044 10 I HN -0.104 nan 8.210 nan 0.000 0.408 11 D N 0.760 121.109 120.400 -0.085 0.000 2.178 11 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 11 D C 2.192 178.457 176.300 -0.059 0.000 0.974 11 D CA 1.373 55.338 54.000 -0.059 0.000 0.841 11 D CB -0.556 40.232 40.800 -0.020 0.000 0.953 11 D HN 0.395 nan 8.370 nan 0.000 0.478 12 G N 0.814 109.590 108.800 -0.041 0.000 2.418 12 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 12 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 12 G C 1.756 176.598 174.900 -0.097 0.000 1.158 12 G CA 0.318 45.446 45.100 0.047 0.000 0.771 12 G HN 0.263 nan 8.290 nan 0.000 0.545 13 I N 0.579 120.916 120.570 -0.389 0.000 2.233 13 I HA -0.121 4.049 4.170 -0.000 0.000 0.243 13 I C 2.945 178.910 176.117 -0.253 0.000 1.093 13 I CA 1.297 62.336 61.300 -0.434 0.000 1.380 13 I CB -0.548 37.061 38.000 -0.652 0.000 1.067 13 I HN 0.065 nan 8.210 nan 0.000 0.413 14 T N 0.086 114.518 114.554 -0.203 0.000 2.778 14 T HA -0.261 4.089 4.350 -0.000 0.000 0.269 14 T C 1.774 176.412 174.700 -0.102 0.000 1.050 14 T CA 1.658 63.675 62.100 -0.138 0.000 1.137 14 T CB -0.261 68.547 68.868 -0.100 0.000 0.860 14 T HN 0.435 nan 8.240 nan 0.000 0.468 15 E N 0.124 120.276 120.200 -0.081 0.000 2.047 15 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 15 E C 2.288 178.857 176.600 -0.053 0.000 0.987 15 E CA 0.982 57.354 56.400 -0.046 0.000 0.799 15 E CB -0.182 29.510 29.700 -0.014 0.000 0.752 15 E HN 0.288 nan 8.360 nan 0.000 0.449 16 V N 0.883 120.755 119.914 -0.070 0.000 2.667 16 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 16 V C 2.094 178.092 176.094 -0.159 0.000 1.065 16 V CA 1.163 63.407 62.300 -0.093 0.000 1.083 16 V CB -0.204 31.568 31.823 -0.084 0.000 0.692 16 V HN 0.306 nan 8.190 nan 0.000 0.468 17 L N 0.244 121.349 121.223 -0.197 0.000 2.093 17 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 17 L C 2.390 179.229 176.870 -0.052 0.000 1.085 17 L CA 1.599 56.311 54.840 -0.213 0.000 0.755 17 L CB -0.766 41.144 42.059 -0.248 0.000 0.904 17 L HN 0.344 nan 8.230 nan 0.000 0.435 18 N N -0.324 118.345 118.700 -0.053 0.000 2.289 18 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 18 N C 1.813 177.313 175.510 -0.016 0.000 1.016 18 N CA 0.928 53.961 53.050 -0.027 0.000 0.872 18 N CB -0.275 38.192 38.487 -0.033 0.000 0.973 18 N HN 0.097 nan 8.380 nan 0.000 0.433 19 V N 0.258 120.166 119.914 -0.009 0.000 2.358 19 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 19 V C 1.273 177.397 176.094 0.050 0.000 1.047 19 V CA 0.907 63.214 62.300 0.012 0.000 1.035 19 V CB -0.624 31.206 31.823 0.012 0.000 0.658 19 V HN 0.301 nan 8.190 nan 0.000 0.452 23 A N 1.188 123.935 122.820 -0.122 0.000 1.929 23 A HA 0.340 4.660 4.320 -0.000 0.000 0.216 23 A C 2.247 179.749 177.584 -0.136 0.000 1.176 23 A CA 2.019 54.011 52.037 -0.075 0.000 0.628 23 A CB -0.573 18.408 19.000 -0.031 0.000 0.816 23 A HN 0.286 nan 8.150 nan 0.000 0.444 24 A N -0.049 122.520 122.820 -0.417 0.000 1.892 24 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 24 A C 2.073 179.408 177.584 -0.416 0.000 1.188 24 A CA 1.989 53.635 52.037 -0.652 0.000 0.631 24 A CB -0.569 17.714 19.000 -1.196 0.000 0.822 24 A HN 0.675 nan 8.150 nan 0.000 0.447 25 E N -0.390 119.606 120.200 -0.340 0.000 2.028 25 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 25 E C 1.067 177.587 176.600 -0.133 0.000 0.984 25 E CA 1.462 57.717 56.400 -0.242 0.000 0.800 25 E CB 0.024 29.613 29.700 -0.184 0.000 0.758 25 E HN 0.651 nan 8.360 nan 0.000 0.448 26 S N -0.887 114.764 115.700 -0.082 0.000 3.025 26 S HA 0.460 4.930 4.470 -0.000 0.000 0.251 26 S C -0.016 174.577 174.600 -0.012 0.000 0.954 26 S CA -0.372 57.798 58.200 -0.049 0.000 1.092 26 S CB 1.118 64.288 63.200 -0.051 0.000 1.079 26 S HN 0.277 nan 8.310 nan 0.000 0.543 27 G N 1.095 109.921 108.800 0.044 0.000 2.730 27 G HA2 0.695 4.654 3.960 -0.000 0.000 0.289 27 G HA3 0.695 4.654 3.960 -0.000 0.000 0.289 27 G C -0.392 174.610 174.900 0.170 0.000 1.341 27 G CA -0.239 44.909 45.100 0.081 0.000 0.932 27 G HN 0.410 nan 8.290 nan 0.000 0.481 28 T N -2.865 111.774 114.554 0.140 0.000 2.849 28 T HA 0.505 4.855 4.350 -0.000 0.000 0.276 28 T C 1.649 176.538 174.700 0.315 0.000 0.971 28 T CA 0.504 62.708 62.100 0.172 0.000 0.949 28 T CB 1.331 70.246 68.868 0.079 0.000 1.093 28 T HN 0.925 nan 8.240 nan 0.000 0.545 29 G N -0.403 108.596 108.800 0.332 0.000 2.484 29 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.218 29 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.218 29 G C 1.177 176.112 174.900 0.058 0.000 1.130 29 G CA 0.287 45.611 45.100 0.373 0.000 0.784 29 G HN 0.759 nan 8.290 nan 0.000 0.543 30 E N 0.401 120.599 120.200 -0.003 0.000 2.158 30 E HA 0.105 4.455 4.350 -0.000 0.000 0.191 30 E C 1.358 177.916 176.600 -0.070 0.000 0.982 30 E CA 0.210 56.540 56.400 -0.118 0.000 0.823 30 E CB 0.142 29.809 29.700 -0.055 0.000 0.766 30 E HN 0.558 nan 8.360 nan 0.000 0.468 34 A N 1.313 124.215 122.820 0.137 0.000 2.209 34 A HA 0.739 5.059 4.320 -0.000 0.000 0.212 34 A C 1.858 179.500 177.584 0.096 0.000 1.158 34 A CA 1.016 53.108 52.037 0.092 0.000 0.742 34 A CB -0.676 18.353 19.000 0.047 0.000 0.790 34 A HN 1.301 nan 8.150 nan 0.000 0.472 35 A N -1.503 121.401 122.820 0.139 0.000 2.348 35 A HA 0.602 4.922 4.320 -0.000 0.000 0.224 35 A C -0.004 177.384 177.584 -0.327 0.000 1.227 35 A CA -0.115 51.859 52.037 -0.105 0.000 0.885 35 A CB -0.008 18.880 19.000 -0.186 0.000 0.933 35 A HN 0.293 nan 8.150 nan 0.000 0.506 36 F N -1.040 119.004 119.950 0.156 0.000 2.563 36 F HA 0.369 4.896 4.527 -0.000 0.000 0.316 36 F C 0.554 176.465 175.800 0.186 0.000 1.076 36 F CA -0.974 57.143 58.000 0.196 0.000 0.921 36 F CB 0.976 40.147 39.000 0.286 0.000 1.209 36 F HN 0.166 nan 8.300 nan 0.000 0.462 37 H N 2.802 122.048 119.070 0.293 0.000 2.771 37 H HA 0.047 4.603 4.556 -0.000 0.000 0.364 37 H C 0.868 176.323 175.328 0.212 0.000 1.133 37 H CA 0.493 56.660 56.048 0.197 0.000 1.423 37 H CB 1.367 31.223 29.762 0.156 0.000 1.425 37 H HN 0.804 nan 8.280 nan 0.000 0.606 38 K N 2.360 122.635 120.400 -0.209 0.000 2.152 38 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 38 K C 0.121 176.814 176.600 0.156 0.000 1.048 38 K CA 1.867 58.141 56.287 -0.022 0.000 0.933 38 K CB 0.277 32.700 32.500 -0.128 0.000 0.721 38 K HN 0.398 nan 8.250 nan 0.000 0.447 39 D N 1.095 121.718 120.400 0.370 0.000 2.615 39 D HA 0.236 4.876 4.640 -0.000 0.000 0.236 39 D C -0.314 176.164 176.300 0.296 0.000 1.233 39 D CA -0.057 54.141 54.000 0.329 0.000 0.829 39 D CB 0.618 41.615 40.800 0.328 0.000 1.024 39 D HN 0.391 nan 8.370 nan 0.000 0.490 40 A N 0.664 123.668 122.820 0.307 0.000 2.346 40 A HA 0.553 4.873 4.320 -0.000 0.000 0.252 40 A C 0.830 178.495 177.584 0.135 0.000 1.089 40 A CA -0.130 52.062 52.037 0.259 0.000 0.797 40 A CB 0.422 19.654 19.000 0.386 0.000 1.047 40 A HN 0.204 nan 8.150 nan 0.000 0.494 41 T N -1.516 113.111 114.554 0.123 0.000 2.906 41 T HA 0.676 5.026 4.350 -0.000 0.000 0.295 41 T C -0.630 174.077 174.700 0.010 0.000 1.075 41 T CA -0.511 61.617 62.100 0.047 0.000 1.005 41 T CB 1.249 70.213 68.868 0.161 0.000 1.136 41 T HN 1.011 nan 8.240 nan 0.000 0.498 42 I N 1.436 121.917 120.570 -0.148 0.000 2.607 42 I HA 0.679 4.849 4.170 -0.000 0.000 0.290 42 I C -2.057 173.869 176.117 -0.318 0.000 1.129 42 I CA -1.275 59.940 61.300 -0.142 0.000 1.042 42 I CB 1.427 39.297 38.000 -0.217 0.000 1.242 42 I HN 0.722 nan 8.210 nan 0.000 0.421 43 F N 4.973 124.838 119.950 -0.142 0.000 2.551 43 F HA 0.895 5.422 4.527 -0.000 0.000 0.316 43 F C 0.404 175.917 175.800 -0.479 0.000 1.089 43 F CA -0.575 57.299 58.000 -0.209 0.000 0.915 43 F CB 2.394 41.280 39.000 -0.191 0.000 1.186 43 F HN 0.491 nan 8.300 nan 0.000 0.456 44 G N 1.387 109.934 108.800 -0.422 0.000 2.473 44 G HA2 0.388 4.348 3.960 -0.000 0.000 0.298 44 G HA3 0.388 4.348 3.960 -0.000 0.000 0.298 44 G C -2.496 172.089 174.900 -0.525 0.000 1.575 44 G CA -0.765 43.697 45.100 -1.064 0.000 0.846 44 G HN 0.351 nan 8.290 nan 0.000 0.585 45 Y N 0.093 120.179 120.300 -0.357 0.000 2.310 45 Y HA 0.519 5.068 4.550 -0.000 0.000 0.326 45 Y C 0.534 176.443 175.900 0.014 0.000 1.151 45 Y CA -0.368 57.673 58.100 -0.098 0.000 1.195 45 Y CB 2.317 40.728 38.460 -0.081 0.000 1.210 45 Y HN 0.307 nan 8.280 nan 0.000 0.483 46 V N 4.200 124.233 119.914 0.199 0.000 2.266 46 V HA 0.554 4.674 4.120 -0.000 0.000 0.271 46 V C 0.521 176.675 176.094 0.100 0.000 1.032 46 V CA 0.118 62.489 62.300 0.118 0.000 0.806 46 V CB 0.139 31.998 31.823 0.060 0.000 1.052 46 V HN 1.140 nan 8.190 nan 0.000 0.449 47 G N 4.140 112.985 108.800 0.074 0.000 2.527 47 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.262 47 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.262 47 G C 0.500 175.435 174.900 0.057 0.000 1.153 47 G CA 0.840 45.967 45.100 0.046 0.000 0.954 47 G HN 0.816 nan 8.290 nan 0.000 0.552 48 D N 0.663 121.101 120.400 0.064 0.000 2.349 48 D HA 0.649 5.288 4.640 -0.000 0.000 0.214 48 D C 1.134 177.569 176.300 0.225 0.000 1.063 48 D CA 2.145 56.183 54.000 0.063 0.000 0.847 48 D CB -0.265 40.548 40.800 0.022 0.000 0.933 48 D HN 1.298 nan 8.370 nan 0.000 0.513 49 K N 0.068 120.607 120.400 0.232 0.000 2.138 49 K HA 0.732 5.052 4.320 -0.000 0.000 0.263 49 K C -0.183 176.462 176.600 0.074 0.000 0.965 49 K CA -0.696 55.681 56.287 0.150 0.000 0.868 49 K CB 1.347 33.874 32.500 0.044 0.000 1.083 49 K HN 0.348 nan 8.250 nan 0.000 0.443 50 L N 3.111 124.232 121.223 -0.170 0.000 2.423 50 L HA 0.406 4.746 4.340 -0.000 0.000 0.249 50 L C 1.736 178.440 176.870 -0.276 0.000 1.276 50 L CA 0.238 54.793 54.840 -0.475 0.000 1.199 50 L CB -0.289 41.471 42.059 -0.499 0.000 1.407 50 L HN 0.849 nan 8.230 nan 0.000 0.410 51 A N 3.105 125.801 122.820 -0.207 0.000 2.024 51 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 51 A C 0.560 177.778 177.584 -0.610 0.000 1.164 51 A CA 1.224 53.063 52.037 -0.330 0.000 0.643 51 A CB -0.550 18.289 19.000 -0.269 0.000 0.806 51 A HN 0.474 nan 8.150 nan 0.000 0.451 52 F N 0.082 119.884 119.950 -0.247 0.000 2.460 52 F HA 0.386 4.913 4.527 -0.000 0.000 0.341 52 F C 0.185 175.727 175.800 -0.431 0.000 1.130 52 F CA -1.100 56.721 58.000 -0.299 0.000 0.962 52 F CB 1.433 40.300 39.000 -0.223 0.000 1.171 52 F HN 0.256 nan 8.300 nan 0.000 0.436 53 N N 1.068 119.534 118.700 -0.391 0.000 2.517 53 N HA 0.477 5.217 4.740 -0.000 0.000 0.285 53 N C 0.533 175.513 175.510 -0.884 0.000 1.528 53 N CA 0.023 52.747 53.050 -0.543 0.000 0.892 53 N CB 1.033 39.396 38.487 -0.207 0.000 1.356 53 N HN 0.740 nan 8.380 nan 0.000 0.495 54 G N 0.114 108.193 108.800 -1.202 0.000 3.736 54 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.196 54 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.196 54 G C -2.660 172.014 174.900 -0.378 0.000 1.811 54 G CA -0.555 44.024 45.100 -0.869 0.000 1.175 54 G HN 0.353 nan 8.290 nan 0.000 0.429 55 P HA 0.385 nan 4.420 nan 0.000 0.266 55 P C 0.663 177.876 177.300 -0.144 0.000 1.215 55 P CA -0.153 62.868 63.100 -0.132 0.000 0.763 55 P CB 1.031 32.672 31.700 -0.098 0.000 0.806 56 I N 4.303 124.787 120.570 -0.144 0.000 2.830 56 I HA -0.127 4.043 4.170 -0.000 0.000 0.263 56 I C 1.914 177.788 176.117 -0.405 0.000 1.230 56 I CA 1.240 62.354 61.300 -0.310 0.000 1.480 56 I CB -0.466 37.363 38.000 -0.285 0.000 1.095 56 I HN 0.250 nan 8.210 nan 0.000 0.455 57 K N 0.392 120.732 120.400 -0.099 0.000 2.103 57 K HA -0.225 4.094 4.320 -0.000 0.000 0.207 57 K C 1.385 177.992 176.600 0.013 0.000 1.048 57 K CA 1.876 58.198 56.287 0.057 0.000 0.930 57 K CB -0.119 32.434 32.500 0.089 0.000 0.716 57 K HN 0.288 nan 8.250 nan 0.000 0.444 58 D N 0.824 121.208 120.400 -0.026 0.000 2.218 58 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 58 D C 1.682 178.114 176.300 0.219 0.000 0.976 58 D CA 0.556 54.581 54.000 0.043 0.000 0.853 58 D CB -0.034 40.727 40.800 -0.064 0.000 0.939 58 D HN 0.180 nan 8.370 nan 0.000 0.481 59 L N -0.251 120.982 121.223 0.017 0.000 2.072 59 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 59 L C 1.713 178.664 176.870 0.135 0.000 1.079 59 L CA 1.615 56.436 54.840 -0.032 0.000 0.752 59 L CB -0.717 41.040 42.059 -0.503 0.000 0.906 59 L HN -0.017 nan 8.230 nan 0.000 0.436 60 Y N -0.369 120.051 120.300 0.200 0.000 2.263 60 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 60 Y C 2.455 178.495 175.900 0.233 0.000 1.130 60 Y CA 0.886 59.113 58.100 0.212 0.000 1.179 60 Y CB -1.091 37.443 38.460 0.123 0.000 0.998 60 Y HN 0.223 nan 8.280 nan 0.000 0.532 61 D N -0.907 119.691 120.400 0.330 0.000 2.097 61 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 61 D C 1.928 178.384 176.300 0.260 0.000 0.989 61 D CA 1.239 55.382 54.000 0.238 0.000 0.827 61 D CB -0.736 40.167 40.800 0.171 0.000 0.966 61 D HN 0.498 nan 8.370 nan 0.000 0.456 62 W N 0.768 122.161 121.300 0.155 0.000 2.388 62 W HA -0.176 4.484 4.660 -0.000 0.000 0.294 62 W C 2.270 178.916 176.519 0.211 0.000 1.212 62 W CA 1.440 58.886 57.345 0.167 0.000 1.271 62 W CB -0.435 29.167 29.460 0.237 0.000 1.126 62 W HN 0.098 nan 8.180 nan 0.000 0.535 63 H N 0.033 119.231 119.070 0.212 0.000 2.524 63 H HA -0.029 4.527 4.556 -0.000 0.000 0.282 63 H C 1.763 177.065 175.328 -0.043 0.000 1.016 63 H CA 1.861 57.919 56.048 0.017 0.000 1.270 63 H CB -0.329 29.625 29.762 0.320 0.000 1.394 63 H HN 0.044 nan 8.280 nan 0.000 0.568 64 N N -0.861 117.834 118.700 -0.007 0.000 2.290 64 N HA -0.056 4.683 4.740 -0.000 0.000 0.179 64 N C 1.846 177.278 175.510 -0.130 0.000 1.016 64 N CA 1.103 54.115 53.050 -0.063 0.000 0.871 64 N CB -0.019 38.492 38.487 0.041 0.000 0.987 64 N HN 0.210 nan 8.380 nan 0.000 0.431 65 S N 0.964 116.585 115.700 -0.132 0.000 2.355 65 S HA -0.084 4.386 4.470 -0.000 0.000 0.222 65 S C 1.724 176.190 174.600 -0.222 0.000 1.031 65 S CA 0.959 59.076 58.200 -0.137 0.000 0.993 65 S CB -0.294 62.854 63.200 -0.086 0.000 0.859 65 S HN 0.368 nan 8.310 nan 0.000 0.453 66 N N 0.733 119.179 118.700 -0.422 0.000 2.270 66 N HA 0.102 4.842 4.740 -0.000 0.000 0.181 66 N C 0.733 176.058 175.510 -0.309 0.000 1.016 66 N CA 1.009 53.802 53.050 -0.429 0.000 0.870 66 N CB -0.247 37.728 38.487 -0.853 0.000 0.979 66 N HN 0.447 nan 8.380 nan 0.000 0.431 67 G N -0.770 107.802 108.800 -0.379 0.000 2.828 67 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.463 67 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.463 67 G C -2.639 172.031 174.900 -0.383 0.000 1.394 67 G CA -0.563 44.337 45.100 -0.334 0.000 0.862 67 G HN 0.214 nan 8.290 nan 0.000 0.540 68 P HA 0.454 nan 4.420 nan 0.000 0.267 68 P C 0.084 177.305 177.300 -0.131 0.000 1.205 68 P CA 0.791 63.781 63.100 -0.184 0.000 0.765 68 P CB 0.992 32.622 31.700 -0.117 0.000 0.828 69 A N 3.126 125.845 122.820 -0.169 0.000 3.004 69 A HA 0.386 4.706 4.320 -0.000 0.000 0.286 69 A C 1.707 179.197 177.584 -0.155 0.000 1.632 69 A CA -0.096 51.843 52.037 -0.163 0.000 1.339 69 A CB -1.071 17.708 19.000 -0.369 0.000 1.136 69 A HN 0.475 nan 8.150 nan 0.000 0.577 70 K N 1.002 121.343 120.400 -0.098 0.000 2.281 70 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 70 K C 0.910 177.470 176.600 -0.067 0.000 1.046 70 K CA 1.836 58.074 56.287 -0.082 0.000 0.938 70 K CB -0.536 31.928 32.500 -0.060 0.000 0.737 70 K HN 0.678 nan 8.250 nan 0.000 0.458 71 N N 0.046 118.714 118.700 -0.054 0.000 2.235 71 N HA 0.081 4.821 4.740 -0.000 0.000 0.209 71 N C -0.312 175.186 175.510 -0.020 0.000 1.122 71 N CA -0.061 52.971 53.050 -0.030 0.000 0.845 71 N CB 0.696 39.173 38.487 -0.016 0.000 1.004 71 N HN 0.265 nan 8.380 nan 0.000 0.499 72 V N 1.865 121.747 119.914 -0.054 0.000 2.614 72 V HA 0.076 4.196 4.120 -0.000 0.000 0.291 72 V C -0.437 175.644 176.094 -0.023 0.000 1.049 72 V CA 0.004 62.283 62.300 -0.034 0.000 1.038 72 V CB 1.119 32.836 31.823 -0.177 0.000 0.980 72 V HN 0.121 nan 8.190 nan 0.000 0.481 73 Q N 4.633 124.452 119.800 0.031 0.000 2.333 73 Q HA 0.500 4.840 4.340 -0.000 0.000 0.268 73 Q C -0.879 175.163 176.000 0.070 0.000 1.007 73 Q CA -0.189 55.633 55.803 0.032 0.000 0.810 73 Q CB 1.932 30.690 28.738 0.034 0.000 1.264 73 Q HN 0.752 nan 8.270 nan 0.000 0.452 74 S N 2.671 118.404 115.700 0.055 0.000 2.503 74 S HA 0.684 5.154 4.470 -0.000 0.000 0.301 74 S C -0.544 174.107 174.600 0.085 0.000 1.087 74 S CA -0.853 57.407 58.200 0.101 0.000 1.042 74 S CB 1.375 64.628 63.200 0.088 0.000 1.043 74 S HN 0.298 nan 8.310 nan 0.000 0.489 75 R N 1.867 122.434 120.500 0.111 0.000 2.574 75 R HA 0.442 4.782 4.340 -0.000 0.000 0.288 75 R C -0.996 175.363 176.300 0.098 0.000 1.004 75 R CA -0.513 55.637 56.100 0.083 0.000 0.895 75 R CB 1.171 31.512 30.300 0.069 0.000 1.191 75 R HN 0.597 nan 8.270 nan 0.000 0.444 76 I N 2.052 122.661 120.570 0.065 0.000 2.556 76 I HA 0.012 4.182 4.170 -0.000 0.000 0.284 76 I C 1.549 177.693 176.117 0.045 0.000 1.114 76 I CA 0.481 61.812 61.300 0.051 0.000 1.418 76 I CB 0.990 38.990 38.000 0.000 0.000 1.394 76 I HN 0.740 nan 8.210 nan 0.000 0.552 77 T N 0.396 114.983 114.554 0.055 0.000 2.958 77 T HA 0.213 4.563 4.350 -0.000 0.000 0.256 77 T C 0.325 175.050 174.700 0.042 0.000 0.983 77 T CA -0.245 61.886 62.100 0.052 0.000 0.924 77 T CB 0.149 69.062 68.868 0.076 0.000 1.136 77 T HN 0.497 nan 8.240 nan 0.000 0.506 78 N N 0.108 118.822 118.700 0.025 0.000 2.367 78 N HA 0.562 5.302 4.740 -0.000 0.000 0.278 78 N C -2.124 173.359 175.510 -0.046 0.000 1.117 78 N CA -0.820 52.241 53.050 0.018 0.000 0.867 78 N CB 1.910 40.450 38.487 0.087 0.000 1.649 78 N HN 0.279 nan 8.380 nan 0.000 0.479 79 I N 1.720 122.267 120.570 -0.038 0.000 2.576 79 I HA 0.169 4.339 4.170 -0.000 0.000 0.279 79 I C -1.289 174.801 176.117 -0.046 0.000 1.114 79 I CA -0.551 60.694 61.300 -0.092 0.000 1.076 79 I CB 1.626 39.546 38.000 -0.134 0.000 1.212 79 I HN 0.411 nan 8.210 nan 0.000 0.472 80 D N 7.546 127.952 120.400 0.009 0.000 2.454 80 D HA 0.514 5.154 4.640 -0.000 0.000 0.225 80 D C -0.603 175.710 176.300 0.021 0.000 1.081 80 D CA -0.064 53.964 54.000 0.046 0.000 0.864 80 D CB 0.874 41.749 40.800 0.126 0.000 1.040 80 D HN 0.291 nan 8.370 nan 0.000 0.517 81 I N 2.897 123.461 120.570 -0.010 0.000 2.412 81 I HA 0.391 4.561 4.170 -0.000 0.000 0.296 81 I C -0.336 175.825 176.117 0.074 0.000 0.987 81 I CA -1.226 60.077 61.300 0.005 0.000 1.180 81 I CB 2.138 40.103 38.000 -0.059 0.000 1.340 81 I HN 0.101 nan 8.210 nan 0.000 0.455 82 V N 6.560 126.553 119.914 0.131 0.000 2.558 82 V HA 0.588 4.708 4.120 -0.000 0.000 0.261 82 V C 0.487 176.670 176.094 0.147 0.000 0.958 82 V CA 0.785 63.155 62.300 0.115 0.000 0.852 82 V CB 0.080 31.952 31.823 0.082 0.000 1.067 82 V HN 1.138 nan 8.190 nan 0.000 0.468 83 G N 5.159 114.056 108.800 0.162 0.000 3.274 83 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.313 83 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.313 83 G C 1.057 176.047 174.900 0.149 0.000 1.295 83 G CA 1.223 46.403 45.100 0.132 0.000 1.004 83 G HN 1.744 nan 8.290 nan 0.000 0.614 84 T N -0.815 113.783 114.554 0.073 0.000 3.023 84 T HA 0.557 4.907 4.350 -0.000 0.000 0.253 84 T C 0.823 175.518 174.700 -0.009 0.000 1.038 84 T CA 1.305 63.357 62.100 -0.080 0.000 0.962 84 T CB 0.194 69.007 68.868 -0.091 0.000 1.018 84 T HN 2.008 nan 8.240 nan 0.000 0.521 85 V N -2.060 117.992 119.914 0.230 0.000 3.102 85 V HA 1.032 5.152 4.120 -0.000 0.000 0.312 85 V C -0.794 175.538 176.094 0.397 0.000 1.135 85 V CA -1.188 61.308 62.300 0.326 0.000 1.022 85 V CB 1.346 33.268 31.823 0.165 0.000 1.056 85 V HN 0.549 nan 8.190 nan 0.000 0.436 86 A N 0.880 123.889 122.820 0.314 0.000 2.599 86 A HA 0.874 5.194 4.320 -0.000 0.000 0.290 86 A C -1.435 176.238 177.584 0.148 0.000 1.101 86 A CA -0.339 51.777 52.037 0.132 0.000 0.674 86 A CB 1.590 20.499 19.000 -0.152 0.000 1.277 86 A HN 1.919 nan 8.150 nan 0.000 0.419 87 H N -0.144 118.934 119.070 0.015 0.000 2.731 87 H HA 0.873 5.429 4.556 -0.000 0.000 0.368 87 H C -0.647 174.700 175.328 0.031 0.000 1.168 87 H CA -0.030 56.044 56.048 0.044 0.000 1.181 87 H CB 1.925 31.710 29.762 0.039 0.000 1.743 87 H HN 1.427 nan 8.280 nan 0.000 0.547 88 A N 3.738 126.055 122.820 -0.838 0.000 2.540 88 A HA 0.538 4.858 4.320 -0.000 0.000 0.297 88 A C -1.265 176.085 177.584 -0.390 0.000 1.056 88 A CA -0.813 50.917 52.037 -0.511 0.000 0.700 88 A CB 1.434 20.313 19.000 -0.200 0.000 1.280 88 A HN 0.800 nan 8.150 nan 0.000 0.398 89 R N 1.201 121.599 120.500 -0.170 0.000 2.589 89 R HA 0.777 5.116 4.340 -0.000 0.000 0.293 89 R C -1.691 174.711 176.300 0.169 0.000 0.963 89 R CA -0.348 55.786 56.100 0.057 0.000 0.905 89 R CB 1.702 32.068 30.300 0.110 0.000 1.144 89 R HN 0.554 nan 8.270 nan 0.000 0.459 90 V N 3.703 123.779 119.914 0.271 0.000 2.686 90 V HA 0.330 4.450 4.120 -0.000 0.000 0.306 90 V C -0.889 175.383 176.094 0.297 0.000 1.065 90 V CA -0.911 61.574 62.300 0.309 0.000 0.894 90 V CB 1.956 34.070 31.823 0.485 0.000 1.004 90 V HN 0.775 nan 8.190 nan 0.000 0.424 91 E N 2.932 123.279 120.200 0.245 0.000 2.191 91 E HA 0.782 5.132 4.350 -0.000 0.000 0.278 91 E C -0.333 176.428 176.600 0.268 0.000 0.972 91 E CA -0.373 56.173 56.400 0.243 0.000 0.804 91 E CB 2.507 32.306 29.700 0.165 0.000 1.110 91 E HN 0.811 nan 8.360 nan 0.000 0.394 92 A N 2.965 125.986 122.820 0.335 0.000 2.401 92 A HA 0.651 4.971 4.320 -0.000 0.000 0.310 92 A C -0.586 177.172 177.584 0.290 0.000 1.075 92 A CA -0.623 51.641 52.037 0.379 0.000 0.746 92 A CB 1.424 20.824 19.000 0.666 0.000 1.277 92 A HN 0.581 nan 8.150 nan 0.000 0.425 93 E N 0.780 121.117 120.200 0.230 0.000 2.314 93 E HA 0.353 4.703 4.350 -0.000 0.000 0.272 93 E C -0.834 175.862 176.600 0.161 0.000 0.884 93 E CA -0.899 55.591 56.400 0.150 0.000 0.753 93 E CB 1.574 31.318 29.700 0.074 0.000 1.213 93 E HN 0.709 nan 8.360 nan 0.000 0.432 94 N N 1.715 120.497 118.700 0.137 0.000 2.747 94 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 94 N C -1.166 174.470 175.510 0.211 0.000 1.107 94 N CA 0.319 53.437 53.050 0.113 0.000 0.707 94 N CB -0.613 37.907 38.487 0.055 0.000 1.054 94 N HN 0.598 nan 8.380 nan 0.000 0.555 95 W N 2.389 123.776 121.300 0.146 0.000 2.160 95 W HA 0.284 4.944 4.660 -0.000 0.000 0.464 95 W C 0.474 177.112 176.519 0.197 0.000 0.914 95 W CA 1.381 58.884 57.345 0.262 0.000 1.742 95 W CB -1.559 28.227 29.460 0.542 0.000 1.780 95 W HN 0.477 nan 8.180 nan 0.000 0.307 96 T N 1.557 116.309 114.554 0.330 0.000 3.882 96 T HA -0.389 3.961 4.350 -0.000 0.000 0.366 96 T C 0.726 175.248 174.700 -0.297 0.000 0.760 96 T CA 1.242 63.368 62.100 0.044 0.000 1.931 96 T CB -2.160 66.772 68.868 0.106 0.000 1.807 96 T HN 0.811 nan 8.240 nan 0.000 0.790 97 N N -1.552 117.055 118.700 -0.154 0.000 2.936 97 N HA -0.147 4.593 4.740 -0.000 0.000 0.236 97 N C -0.475 174.907 175.510 -0.214 0.000 0.930 97 N CA 1.677 54.600 53.050 -0.211 0.000 0.966 97 N CB -1.582 36.736 38.487 -0.282 0.000 1.090 97 N HN 0.754 nan 8.380 nan 0.000 0.592 98 F N 1.010 120.981 119.950 0.036 0.000 2.399 98 F HA 0.533 5.060 4.527 -0.000 0.000 0.328 98 F C 0.986 176.600 175.800 -0.309 0.000 1.084 98 F CA -0.573 57.287 58.000 -0.233 0.000 1.053 98 F CB 1.228 39.970 39.000 -0.430 0.000 1.209 98 F HN -0.121 nan 8.300 nan 0.000 0.502 99 K N 2.479 122.712 120.400 -0.279 0.000 2.502 99 K HA 0.533 4.853 4.320 -0.000 0.000 0.254 99 K C -1.924 174.538 176.600 -0.229 0.000 0.947 99 K CA -0.311 55.874 56.287 -0.171 0.000 0.834 99 K CB 0.822 33.268 32.500 -0.089 0.000 1.112 99 K HN 0.425 nan 8.250 nan 0.000 0.427 100 F N 0.380 120.488 119.950 0.263 0.000 2.556 100 F HA 0.429 4.956 4.527 -0.000 0.000 0.327 100 F C 0.228 176.232 175.800 0.340 0.000 1.059 100 F CA -0.800 57.356 58.000 0.260 0.000 0.953 100 F CB 2.375 41.411 39.000 0.060 0.000 1.227 100 F HN 0.227 nan 8.300 nan 0.000 0.478 101 S N 1.136 117.175 115.700 0.564 0.000 2.596 101 S HA 0.380 4.850 4.470 -0.000 0.000 0.318 101 S C -1.436 173.328 174.600 0.272 0.000 1.097 101 S CA -0.774 57.672 58.200 0.409 0.000 1.080 101 S CB 0.714 64.158 63.200 0.408 0.000 0.991 101 S HN 0.362 nan 8.310 nan 0.000 0.471 102 D N 2.568 123.072 120.400 0.174 0.000 2.177 102 D HA 0.493 5.132 4.640 -0.000 0.000 0.247 102 D C -0.555 175.598 176.300 -0.245 0.000 1.063 102 D CA -0.188 53.741 54.000 -0.118 0.000 0.867 102 D CB 1.282 41.988 40.800 -0.158 0.000 1.168 102 D HN 0.338 nan 8.370 nan 0.000 0.445 103 L N 2.503 123.469 121.223 -0.428 0.000 2.376 103 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 103 L C -0.856 175.768 176.870 -0.411 0.000 0.987 103 L CA -0.788 53.926 54.840 -0.210 0.000 0.828 103 L CB 0.977 43.054 42.059 0.031 0.000 1.249 103 L HN 0.166 nan 8.230 nan 0.000 0.409 104 F N 3.083 123.028 119.950 -0.008 0.000 2.522 104 F HA 0.627 5.154 4.527 -0.000 0.000 0.324 104 F C -0.158 175.677 175.800 0.058 0.000 1.077 104 F CA -0.709 57.282 58.000 -0.014 0.000 0.944 104 F CB 1.857 40.782 39.000 -0.125 0.000 1.175 104 F HN 0.150 nan 8.300 nan 0.000 0.468 105 L N 3.851 125.235 121.223 0.269 0.000 2.333 105 L HA 0.581 4.921 4.340 -0.000 0.000 0.280 105 L C -1.055 175.929 176.870 0.190 0.000 1.004 105 L CA -0.735 54.232 54.840 0.212 0.000 0.820 105 L CB 1.630 43.788 42.059 0.164 0.000 1.247 105 L HN 0.456 nan 8.230 nan 0.000 0.416 106 L N 3.516 124.852 121.223 0.189 0.000 2.313 106 L HA 0.662 5.002 4.340 -0.000 0.000 0.268 106 L C -0.773 176.281 176.870 0.308 0.000 1.010 106 L CA -0.530 54.449 54.840 0.233 0.000 0.814 106 L CB 2.007 44.206 42.059 0.234 0.000 1.304 106 L HN 0.359 nan 8.230 nan 0.000 0.441 107 L N 0.857 122.243 121.223 0.272 0.000 2.436 107 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 107 L C -0.472 176.306 176.870 -0.154 0.000 0.974 107 L CA -0.439 54.450 54.840 0.081 0.000 0.826 107 L CB 1.619 43.677 42.059 -0.001 0.000 1.291 107 L HN 0.502 nan 8.230 nan 0.000 0.406 108 K N 4.657 124.648 120.400 -0.682 0.000 2.155 108 K HA 0.226 4.546 4.320 -0.000 0.000 0.240 108 K C -0.581 175.739 176.600 -0.466 0.000 1.193 108 K CA -0.511 55.139 56.287 -1.061 0.000 1.104 108 K CB -0.064 31.497 32.500 -1.565 0.000 1.558 108 K HN 0.610 nan 8.250 nan 0.000 0.313 109 L N 4.401 125.476 121.223 -0.247 0.000 2.536 109 L HA 0.022 4.362 4.340 -0.000 0.000 0.282 109 L C -0.335 176.471 176.870 -0.108 0.000 1.147 109 L CA 0.983 55.760 54.840 -0.106 0.000 0.936 109 L CB -0.326 41.747 42.059 0.024 0.000 1.279 109 L HN 0.708 nan 8.230 nan 0.000 0.461 110 D N 3.783 124.114 120.400 -0.115 0.000 2.746 110 D HA -0.173 4.467 4.640 -0.000 0.000 0.236 110 D C 1.079 177.312 176.300 -0.112 0.000 1.129 110 D CA 1.531 55.477 54.000 -0.090 0.000 0.691 110 D CB -1.082 39.689 40.800 -0.048 0.000 1.077 110 D HN 1.166 nan 8.370 nan 0.000 0.432 111 G N -1.873 106.817 108.800 -0.183 0.000 2.225 111 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.254 111 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.254 111 G C 0.419 175.194 174.900 -0.208 0.000 0.988 111 G CA 0.925 45.913 45.100 -0.186 0.000 0.625 111 G HN 1.218 nan 8.290 nan 0.000 0.527 112 K N -0.228 120.059 120.400 -0.189 0.000 2.307 112 K HA 0.594 4.914 4.320 -0.000 0.000 0.263 112 K C -0.225 176.293 176.600 -0.136 0.000 0.973 112 K CA -0.573 55.650 56.287 -0.107 0.000 0.846 112 K CB 0.497 32.981 32.500 -0.027 0.000 1.100 112 K HN 0.471 nan 8.250 nan 0.000 0.438 113 W N 1.303 122.595 121.300 -0.013 0.000 2.216 113 W HA 0.455 5.115 4.660 -0.000 0.000 0.326 113 W C 1.009 177.507 176.519 -0.036 0.000 1.319 113 W CA 0.676 58.006 57.345 -0.025 0.000 1.213 113 W CB 1.475 30.909 29.460 -0.044 0.000 1.171 113 W HN 0.629 nan 8.180 nan 0.000 0.557 114 T N 4.117 118.805 114.554 0.223 0.000 2.923 114 T HA 0.471 4.821 4.350 -0.000 0.000 0.311 114 T C -0.878 173.876 174.700 0.090 0.000 1.183 114 T CA -0.812 61.355 62.100 0.111 0.000 1.020 114 T CB 0.560 69.506 68.868 0.130 0.000 1.165 114 T HN 0.221 nan 8.240 nan 0.000 0.482 115 I N 4.872 125.407 120.570 -0.058 0.000 2.379 115 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 115 I C 1.692 177.923 176.117 0.190 0.000 1.063 115 I CA -0.282 60.986 61.300 -0.053 0.000 1.351 115 I CB 1.328 39.045 38.000 -0.471 0.000 1.410 115 I HN 0.560 nan 8.210 nan 0.000 0.505 116 V N 1.894 121.930 119.914 0.203 0.000 3.125 116 V HA 0.263 4.382 4.120 -0.000 0.000 0.249 116 V C 0.522 176.757 176.094 0.235 0.000 1.113 116 V CA 0.441 62.864 62.300 0.204 0.000 1.106 116 V CB -0.746 31.109 31.823 0.052 0.000 0.768 116 V HN 0.811 nan 8.190 nan 0.000 0.468 117 N N 0.022 118.870 118.700 0.247 0.000 2.329 117 N HA 0.654 5.394 4.740 -0.000 0.000 0.282 117 N C -1.357 174.300 175.510 0.245 0.000 1.198 117 N CA -0.763 52.422 53.050 0.224 0.000 0.790 117 N CB 2.190 40.772 38.487 0.157 0.000 1.579 117 N HN 0.049 nan 8.380 nan 0.000 0.475 118 K N 1.685 122.179 120.400 0.156 0.000 2.589 118 K HA 0.384 4.704 4.320 -0.000 0.000 0.253 118 K C -1.901 174.674 176.600 -0.042 0.000 0.974 118 K CA -0.470 55.821 56.287 0.006 0.000 0.835 118 K CB 1.504 34.074 32.500 0.117 0.000 1.272 118 K HN 0.482 nan 8.250 nan 0.000 0.444 119 V N 1.145 120.980 119.914 -0.132 0.000 2.823 119 V HA 0.846 4.966 4.120 -0.000 0.000 0.312 119 V C -0.852 175.170 176.094 -0.119 0.000 1.072 119 V CA -0.941 61.289 62.300 -0.116 0.000 0.937 119 V CB 1.460 33.233 31.823 -0.084 0.000 1.013 119 V HN 0.619 nan 8.190 nan 0.000 0.430 120 F N 0.988 120.844 119.950 -0.156 0.000 2.599 120 F HA 0.876 5.403 4.527 -0.000 0.000 0.311 120 F C -0.928 174.890 175.800 0.030 0.000 1.076 120 F CA -1.117 56.814 58.000 -0.116 0.000 0.937 120 F CB 1.645 40.480 39.000 -0.276 0.000 1.282 120 F HN 0.878 nan 8.300 nan 0.000 0.460 121 H N 2.672 121.882 119.070 0.234 0.000 2.505 121 H HA 0.616 5.172 4.556 -0.000 0.000 0.338 121 H C -1.726 173.786 175.328 0.308 0.000 1.057 121 H CA -0.940 55.185 56.048 0.128 0.000 1.202 121 H CB 1.701 31.419 29.762 -0.073 0.000 1.466 121 H HN 0.931 nan 8.280 nan 0.000 0.499 122 L N 6.290 127.382 121.223 -0.218 0.000 2.265 122 L HA 0.260 4.600 4.340 -0.000 0.000 0.288 122 L C -0.614 175.938 176.870 -0.531 0.000 1.058 122 L CA -0.141 54.568 54.840 -0.219 0.000 0.809 122 L CB 0.218 42.226 42.059 -0.086 0.000 1.179 122 L HN 0.738 nan 8.230 nan 0.000 0.429 123 H N 4.192 123.109 119.070 -0.255 0.000 2.683 123 H HA 0.340 4.896 4.556 -0.000 0.000 0.339 123 H C 0.334 175.630 175.328 -0.053 0.000 1.081 123 H CA 0.036 56.039 56.048 -0.074 0.000 1.432 123 H CB 1.236 31.020 29.762 0.037 0.000 1.462 123 H HN 0.915 nan 8.280 nan 0.000 0.557 124 A N 0.000 122.879 122.820 0.099 0.000 2.254 124 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 124 A CA 0.000 52.078 52.037 0.068 0.000 0.836 124 A CB 0.000 19.038 19.000 0.063 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486