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 3flj_1_A DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXHPTI ARXQEVVAKG DESLIHALLA EDVRFXPPTY YKTWTGRDPV DATA SEQUENCE AAVLGHVGQV FSEFRYRRIX GEGKDWALEF QCKVGELDAV GVDLITLNEG DATA SEQUENCE GLIQDFEVVX RPYKTVGALR DAXNARVXTD ARFLKYREAL 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.823 176.870 -0.078 0.000 1.165 -4 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 -4 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 -3 Y N -0.207 120.102 120.300 0.016 0.000 2.333 -3 Y HA -0.039 4.511 4.550 0.001 0.000 0.290 -3 Y C 1.689 177.366 175.900 -0.371 0.000 1.144 -3 Y CA 1.591 59.577 58.100 -0.189 0.000 1.228 -3 Y CB -0.133 38.146 38.460 -0.302 0.000 0.985 -3 Y HN 0.153 nan 8.280 nan 0.000 0.542 -2 F N -0.982 119.065 119.950 0.162 0.000 2.639 -2 F HA 0.174 4.701 4.527 0.000 0.000 0.300 -2 F C 2.094 177.938 175.800 0.073 0.000 1.109 -2 F CA 0.237 58.300 58.000 0.105 0.000 1.335 -2 F CB -0.880 38.167 39.000 0.078 0.000 1.014 -2 F HN 0.041 nan 8.300 nan 0.000 0.537 -1 Q N 1.173 121.066 119.800 0.156 0.000 2.112 -1 Q HA 0.003 4.343 4.340 0.001 0.000 0.206 -1 Q C 1.771 177.843 176.000 0.120 0.000 0.987 -1 Q CA 1.530 57.396 55.803 0.106 0.000 0.858 -1 Q CB -1.396 27.373 28.738 0.051 0.000 0.905 -1 Q HN 0.428 nan 8.270 nan 0.000 0.420 3 P HA -0.123 nan 4.420 nan 0.000 0.216 3 P C 1.321 178.619 177.300 -0.004 0.000 1.153 3 P CA 1.919 64.956 63.100 -0.105 0.000 0.858 3 P CB 0.199 31.808 31.700 -0.152 0.000 0.789 4 T N -0.341 114.323 114.554 0.184 0.000 2.759 4 T HA -0.118 4.232 4.350 0.001 0.000 0.269 4 T C 1.691 176.332 174.700 -0.098 0.000 1.042 4 T CA 0.995 63.134 62.100 0.064 0.000 1.140 4 T CB -0.602 68.305 68.868 0.065 0.000 0.864 4 T HN -0.013 nan 8.240 nan 0.000 0.455 5 I N 1.589 122.029 120.570 -0.218 0.000 2.252 5 I HA -0.056 4.114 4.170 0.001 0.000 0.245 5 I C 2.922 178.853 176.117 -0.309 0.000 1.102 5 I CA 0.948 61.985 61.300 -0.438 0.000 1.385 5 I CB -1.677 35.745 38.000 -0.964 0.000 1.064 5 I HN 0.183 nan 8.210 nan 0.000 0.414 6 A N 1.118 123.804 122.820 -0.223 0.000 1.877 6 A HA -0.156 4.164 4.320 0.001 0.000 0.216 6 A C 1.886 179.400 177.584 -0.117 0.000 1.186 6 A CA 0.815 52.758 52.037 -0.157 0.000 0.620 6 A CB -0.464 18.456 19.000 -0.135 0.000 0.822 6 A HN 0.303 nan 8.150 nan 0.000 0.443 10 E N 1.107 121.351 120.200 0.073 0.000 2.265 10 E HA -0.079 4.271 4.350 0.001 0.000 0.196 10 E C 1.460 178.082 176.600 0.037 0.000 0.996 10 E CA 1.653 58.086 56.400 0.056 0.000 0.832 10 E CB 0.195 29.902 29.700 0.012 0.000 0.756 10 E HN 0.141 nan 8.360 nan 0.000 0.491 11 V N 0.739 120.670 119.914 0.028 0.000 2.788 11 V HA -0.091 4.029 4.120 0.001 0.000 0.241 11 V C 2.299 178.372 176.094 -0.034 0.000 1.083 11 V CA 0.560 62.855 62.300 -0.008 0.000 1.103 11 V CB 0.548 32.363 31.823 -0.014 0.000 0.800 11 V HN 0.115 nan 8.190 nan 0.000 0.476 12 V N 0.928 120.845 119.914 0.005 0.000 2.407 12 V HA -0.258 3.862 4.120 0.001 0.000 0.248 12 V C 2.769 178.699 176.094 -0.273 0.000 1.055 12 V CA 2.075 64.341 62.300 -0.058 0.000 1.049 12 V CB -1.112 30.786 31.823 0.126 0.000 0.662 12 V HN 0.534 nan 8.190 nan 0.000 0.455 13 A N 0.233 122.914 122.820 -0.231 0.000 1.859 13 A HA -0.303 4.017 4.320 0.001 0.000 0.217 13 A C 2.256 179.682 177.584 -0.264 0.000 1.198 13 A CA 2.341 54.146 52.037 -0.385 0.000 0.629 13 A CB -0.554 18.475 19.000 0.048 0.000 0.830 13 A HN 0.556 nan 8.150 nan 0.000 0.446 14 K N -1.538 118.785 120.400 -0.127 0.000 2.280 14 K HA 0.050 4.371 4.320 0.001 0.000 0.202 14 K C 1.147 177.664 176.600 -0.139 0.000 1.047 14 K CA 0.574 56.802 56.287 -0.099 0.000 0.942 14 K CB -0.396 32.067 32.500 -0.061 0.000 0.739 14 K HN 0.834 nan 8.250 nan 0.000 0.457 15 G N 2.781 111.468 108.800 -0.189 0.000 2.249 15 G HA2 -0.255 3.706 3.960 0.001 0.000 0.273 15 G HA3 -0.255 3.706 3.960 0.001 0.000 0.273 15 G C -0.567 174.222 174.900 -0.185 0.000 1.036 15 G CA 0.367 45.337 45.100 -0.217 0.000 0.824 15 G HN 0.367 nan 8.290 nan 0.000 0.504 16 D N 0.087 120.401 120.400 -0.143 0.000 2.352 16 D HA 0.282 4.922 4.640 0.001 0.000 0.245 16 D C 1.336 177.553 176.300 -0.138 0.000 1.224 16 D CA -0.200 53.730 54.000 -0.116 0.000 0.879 16 D CB 0.520 41.275 40.800 -0.074 0.000 1.057 16 D HN 0.492 nan 8.370 nan 0.000 0.491 17 E N 2.219 122.318 120.200 -0.168 0.000 2.058 17 E HA -0.246 4.104 4.350 0.001 0.000 0.194 17 E C 1.537 178.035 176.600 -0.170 0.000 0.997 17 E CA 1.605 57.861 56.400 -0.240 0.000 0.801 17 E CB 0.211 29.772 29.700 -0.231 0.000 0.746 17 E HN 0.530 nan 8.360 nan 0.000 0.450 18 S N 0.619 116.329 115.700 0.018 0.000 2.370 18 S HA -0.171 4.300 4.470 0.001 0.000 0.226 18 S C 2.088 176.751 174.600 0.105 0.000 1.033 18 S CA 1.233 59.538 58.200 0.175 0.000 1.011 18 S CB -0.592 62.651 63.200 0.072 0.000 0.852 18 S HN 0.325 nan 8.310 nan 0.000 0.457 19 L N 0.482 121.711 121.223 0.011 0.000 2.156 19 L HA 0.109 4.449 4.340 0.001 0.000 0.208 19 L C 2.518 179.379 176.870 -0.014 0.000 1.095 19 L CA 0.816 55.655 54.840 -0.002 0.000 0.770 19 L CB -0.566 41.480 42.059 -0.021 0.000 0.914 19 L HN 0.294 nan 8.230 nan 0.000 0.439 20 I N -0.757 119.771 120.570 -0.069 0.000 2.252 20 I HA -0.291 3.879 4.170 0.001 0.000 0.245 20 I C 2.402 178.480 176.117 -0.064 0.000 1.102 20 I CA 1.217 62.459 61.300 -0.096 0.000 1.385 20 I CB -0.430 37.450 38.000 -0.199 0.000 1.064 20 I HN 0.222 nan 8.210 nan 0.000 0.414 21 H N 0.617 119.647 119.070 -0.067 0.000 2.292 21 H HA -0.269 4.287 4.556 0.000 0.000 0.292 21 H C 2.305 177.613 175.328 -0.032 0.000 1.100 21 H CA 1.913 57.925 56.048 -0.059 0.000 1.238 21 H CB -0.203 29.523 29.762 -0.060 0.000 1.355 21 H HN 0.406 nan 8.280 nan 0.000 0.484 22 A N 0.454 123.346 122.820 0.120 0.000 2.070 22 A HA -0.106 4.214 4.320 0.001 0.000 0.220 22 A C 2.104 179.715 177.584 0.045 0.000 1.159 22 A CA 1.212 53.285 52.037 0.060 0.000 0.656 22 A CB -0.442 18.580 19.000 0.036 0.000 0.800 22 A HN 0.371 nan 8.150 nan 0.000 0.453 23 L N -0.781 120.467 121.223 0.042 0.000 2.558 23 L HA 0.205 4.546 4.340 0.001 0.000 0.225 23 L C -0.004 176.897 176.870 0.051 0.000 1.128 23 L CA -0.148 54.715 54.840 0.037 0.000 0.868 23 L CB -0.291 41.784 42.059 0.028 0.000 1.006 23 L HN 0.243 nan 8.230 nan 0.000 0.454 24 L N 0.281 121.539 121.223 0.059 0.000 2.307 24 L HA 0.531 4.871 4.340 0.001 0.000 0.282 24 L C 0.583 177.491 176.870 0.063 0.000 1.051 24 L CA -0.606 54.277 54.840 0.071 0.000 0.804 24 L CB 1.402 43.493 42.059 0.055 0.000 1.197 24 L HN -0.062 nan 8.230 nan 0.000 0.431 25 A N 1.878 124.739 122.820 0.068 0.000 2.425 25 A HA 0.116 4.437 4.320 0.001 0.000 0.242 25 A C 1.305 178.922 177.584 0.055 0.000 1.077 25 A CA -0.115 51.957 52.037 0.058 0.000 0.781 25 A CB 0.202 19.239 19.000 0.061 0.000 1.020 25 A HN 0.978 nan 8.150 nan 0.000 0.494 26 E N 0.984 121.210 120.200 0.044 0.000 2.114 26 E HA -0.271 4.079 4.350 0.001 0.000 0.199 26 E C 0.061 176.687 176.600 0.043 0.000 1.008 26 E CA 1.672 58.095 56.400 0.039 0.000 0.810 26 E CB -0.353 29.365 29.700 0.031 0.000 0.739 26 E HN 0.718 nan 8.360 nan 0.000 0.456 27 D N 1.449 121.879 120.400 0.049 0.000 2.615 27 D HA 0.090 4.730 4.640 0.001 0.000 0.236 27 D C 0.190 176.534 176.300 0.074 0.000 1.233 27 D CA -0.589 53.444 54.000 0.056 0.000 0.829 27 D CB 0.234 41.063 40.800 0.048 0.000 1.024 27 D HN 0.113 nan 8.370 nan 0.000 0.490 28 V N 0.871 120.836 119.914 0.084 0.000 2.814 28 V HA 0.041 4.162 4.120 0.001 0.000 0.307 28 V C 0.083 176.266 176.094 0.148 0.000 1.089 28 V CA 0.112 62.483 62.300 0.119 0.000 1.212 28 V CB 0.223 32.123 31.823 0.129 0.000 0.912 28 V HN 0.187 nan 8.190 nan 0.000 0.497 29 R N 5.944 126.549 120.500 0.173 0.000 2.295 29 R HA 0.448 4.788 4.340 0.001 0.000 0.324 29 R C -0.859 175.606 176.300 0.275 0.000 0.968 29 R CA -0.322 55.889 56.100 0.185 0.000 0.837 29 R CB 1.540 31.910 30.300 0.117 0.000 1.133 29 R HN 0.723 nan 8.270 nan 0.000 0.450 33 P HA -0.061 nan 4.420 nan 0.000 0.236 33 P C 1.091 178.419 177.300 0.047 0.000 1.177 33 P CA 1.151 64.310 63.100 0.098 0.000 0.773 33 P CB 0.154 31.953 31.700 0.166 0.000 0.878 34 T N -2.877 111.665 114.554 -0.020 0.000 2.671 34 T HA -0.043 4.308 4.350 0.001 0.000 0.250 34 T C 0.725 175.301 174.700 -0.207 0.000 1.068 34 T CA 0.703 62.678 62.100 -0.209 0.000 1.177 34 T CB -1.030 67.599 68.868 -0.397 0.000 0.876 34 T HN -0.113 nan 8.240 nan 0.000 0.405 35 Y N 0.185 120.541 120.300 0.092 0.000 2.376 35 Y HA 0.490 5.040 4.550 0.001 0.000 0.325 35 Y C -0.229 175.742 175.900 0.118 0.000 1.199 35 Y CA -2.269 55.886 58.100 0.091 0.000 1.206 35 Y CB 0.565 39.055 38.460 0.051 0.000 1.229 35 Y HN 0.248 nan 8.280 nan 0.000 0.480 36 Y N 3.794 124.196 120.300 0.170 0.000 2.735 36 Y HA 0.273 4.823 4.550 0.000 0.000 0.354 36 Y C -0.670 175.253 175.900 0.038 0.000 1.288 36 Y CA -0.410 57.736 58.100 0.076 0.000 1.836 36 Y CB -0.847 37.648 38.460 0.058 0.000 1.920 36 Y HN 0.375 nan 8.280 nan 0.000 0.438 37 K N 0.796 121.152 120.400 -0.074 0.000 2.439 37 K HA 0.608 4.929 4.320 0.001 0.000 0.260 37 K C -0.955 175.533 176.600 -0.187 0.000 1.032 37 K CA -0.883 55.309 56.287 -0.159 0.000 0.882 37 K CB 1.759 34.162 32.500 -0.161 0.000 1.420 37 K HN 0.107 nan 8.250 nan 0.000 0.455 38 T N 0.546 114.980 114.554 -0.200 0.000 2.928 38 T HA 0.391 4.742 4.350 0.001 0.000 0.296 38 T C -1.133 173.512 174.700 -0.091 0.000 1.000 38 T CA -0.610 61.430 62.100 -0.100 0.000 0.989 38 T CB 0.636 69.458 68.868 -0.076 0.000 1.005 38 T HN 0.328 nan 8.240 nan 0.000 0.442 39 W N 2.209 123.567 121.300 0.096 0.000 2.361 39 W HA 0.515 5.176 4.660 0.001 0.000 0.309 39 W C 0.287 176.864 176.519 0.097 0.000 1.122 39 W CA -0.395 57.027 57.345 0.128 0.000 1.208 39 W CB 1.142 30.731 29.460 0.215 0.000 1.246 39 W HN 0.421 nan 8.180 nan 0.000 0.490 40 T N 2.811 117.532 114.554 0.277 0.000 2.807 40 T HA 0.740 5.090 4.350 0.001 0.000 0.279 40 T C -0.077 174.700 174.700 0.129 0.000 0.993 40 T CA -0.411 61.790 62.100 0.168 0.000 0.970 40 T CB 1.348 70.276 68.868 0.101 0.000 0.950 40 T HN 0.848 nan 8.240 nan 0.000 0.441 41 G N 1.857 110.710 108.800 0.088 0.000 2.841 41 G HA2 -0.076 3.885 3.960 0.001 0.000 0.684 41 G HA3 -0.076 3.885 3.960 0.001 0.000 0.684 41 G C 0.276 175.170 174.900 -0.010 0.000 1.273 41 G CA -0.393 44.729 45.100 0.037 0.000 0.811 41 G HN 0.737 nan 8.290 nan 0.000 0.631 42 R N 0.651 121.152 120.500 0.002 0.000 2.096 42 R HA -0.150 4.190 4.340 0.001 0.000 0.240 42 R C 1.919 178.195 176.300 -0.040 0.000 1.139 42 R CA 2.549 58.653 56.100 0.006 0.000 0.952 42 R CB -0.257 30.082 30.300 0.065 0.000 0.854 42 R HN 0.612 nan 8.270 nan 0.000 0.436 43 D N 0.102 120.468 120.400 -0.056 0.000 2.078 43 D HA -0.109 4.532 4.640 0.001 0.000 0.193 43 D C -0.910 175.027 176.300 -0.606 0.000 0.990 43 D CA 1.447 55.365 54.000 -0.138 0.000 0.827 43 D CB -1.418 39.348 40.800 -0.057 0.000 0.975 43 D HN 0.323 nan 8.370 nan 0.000 0.451 44 P HA -0.067 nan 4.420 nan 0.000 0.217 44 P C 1.789 178.718 177.300 -0.619 0.000 1.150 44 P CA 0.779 63.231 63.100 -1.079 0.000 0.832 44 P CB 0.091 31.459 31.700 -0.553 0.000 0.787 45 V N 0.869 120.552 119.914 -0.384 0.000 2.358 45 V HA -0.214 3.907 4.120 0.001 0.000 0.246 45 V C 2.818 178.591 176.094 -0.536 0.000 1.047 45 V CA 2.188 64.251 62.300 -0.396 0.000 1.035 45 V CB -1.724 29.991 31.823 -0.180 0.000 0.658 45 V HN 0.099 nan 8.190 nan 0.000 0.452 46 A N 0.049 122.576 122.820 -0.487 0.000 1.908 46 A HA -0.146 4.175 4.320 0.001 0.000 0.218 46 A C 2.429 179.699 177.584 -0.523 0.000 1.181 46 A CA 2.172 53.860 52.037 -0.581 0.000 0.627 46 A CB -0.784 17.635 19.000 -0.967 0.000 0.818 46 A HN 0.572 nan 8.150 nan 0.000 0.445 47 A N -0.585 121.962 122.820 -0.454 0.000 1.902 47 A HA -0.004 4.316 4.320 0.001 0.000 0.217 47 A C 2.244 179.738 177.584 -0.149 0.000 1.181 47 A CA 1.832 53.714 52.037 -0.260 0.000 0.623 47 A CB -0.955 17.921 19.000 -0.206 0.000 0.818 47 A HN 0.400 nan 8.150 nan 0.000 0.443 48 V N 0.104 119.846 119.914 -0.286 0.000 2.295 48 V HA -0.258 3.862 4.120 0.001 0.000 0.246 48 V C 2.569 178.353 176.094 -0.516 0.000 1.049 48 V CA 1.986 64.030 62.300 -0.427 0.000 1.024 48 V CB -0.815 30.497 31.823 -0.851 0.000 0.648 48 V HN 0.565 nan 8.190 nan 0.000 0.447 49 L N 0.413 121.221 121.223 -0.693 0.000 2.083 49 L HA -0.092 4.248 4.340 0.001 0.000 0.209 49 L C 2.654 179.248 176.870 -0.460 0.000 1.083 49 L CA 1.651 56.092 54.840 -0.664 0.000 0.752 49 L CB -1.162 40.476 42.059 -0.702 0.000 0.899 49 L HN 0.476 nan 8.230 nan 0.000 0.433 50 G N -1.087 107.463 108.800 -0.417 0.000 2.446 50 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 50 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 50 G C 1.400 176.076 174.900 -0.373 0.000 1.168 50 G CA 0.621 45.493 45.100 -0.381 0.000 0.771 50 G HN 0.369 nan 8.290 nan 0.000 0.551 51 H N -0.007 118.906 119.070 -0.261 0.000 2.357 51 H HA -0.018 4.539 4.556 0.001 0.000 0.301 51 H C 2.884 178.015 175.328 -0.329 0.000 1.082 51 H CA 1.261 57.158 56.048 -0.253 0.000 1.342 51 H CB -0.428 29.185 29.762 -0.248 0.000 1.389 51 H HN 0.202 nan 8.280 nan 0.000 0.511 52 V N 0.435 120.166 119.914 -0.307 0.000 2.295 52 V HA -0.200 3.920 4.120 0.001 0.000 0.246 52 V C 2.792 178.500 176.094 -0.643 0.000 1.049 52 V CA 1.863 63.839 62.300 -0.540 0.000 1.024 52 V CB -1.147 30.360 31.823 -0.527 0.000 0.648 52 V HN 0.521 nan 8.190 nan 0.000 0.447 53 G N -1.107 107.426 108.800 -0.444 0.000 2.442 53 G HA2 -0.254 3.707 3.960 0.001 0.000 0.219 53 G HA3 -0.254 3.707 3.960 0.001 0.000 0.219 53 G C 1.509 176.281 174.900 -0.213 0.000 1.141 53 G CA 0.626 45.523 45.100 -0.339 0.000 0.763 53 G HN 0.489 nan 8.290 nan 0.000 0.554 54 Q N -0.003 119.679 119.800 -0.196 0.000 2.079 54 Q HA -0.043 4.297 4.340 0.001 0.000 0.200 54 Q C 2.986 178.939 176.000 -0.079 0.000 0.974 54 Q CA 1.154 56.890 55.803 -0.111 0.000 0.840 54 Q CB -0.485 28.203 28.738 -0.083 0.000 0.898 54 Q HN 0.432 nan 8.270 nan 0.000 0.430 55 V N 0.861 120.688 119.914 -0.146 0.000 2.295 55 V HA -0.180 3.940 4.120 0.001 0.000 0.246 55 V C 1.056 177.175 176.094 0.043 0.000 1.049 55 V CA 1.039 63.275 62.300 -0.106 0.000 1.024 55 V CB -0.497 31.195 31.823 -0.217 0.000 0.648 55 V HN 0.085 nan 8.190 nan 0.000 0.447 56 F N 1.483 121.428 119.950 -0.007 0.000 2.506 56 F HA 0.403 4.931 4.527 0.001 0.000 0.351 56 F C 0.786 176.611 175.800 0.042 0.000 1.136 56 F CA -0.517 57.508 58.000 0.043 0.000 1.298 56 F CB 0.130 39.180 39.000 0.083 0.000 1.145 56 F HN 0.147 nan 8.300 nan 0.000 0.593 57 S N -0.221 115.644 115.700 0.274 0.000 2.599 57 S HA 0.512 4.982 4.470 0.001 0.000 0.287 57 S C -0.565 174.115 174.600 0.134 0.000 1.105 57 S CA -1.020 57.276 58.200 0.160 0.000 0.899 57 S CB 2.040 65.302 63.200 0.105 0.000 1.100 57 S HN 0.676 nan 8.310 nan 0.000 0.482 58 E N -0.513 119.747 120.200 0.100 0.000 2.440 58 E HA -0.232 4.118 4.350 0.001 0.000 0.246 58 E C -0.931 175.700 176.600 0.051 0.000 1.165 58 E CA 0.472 56.908 56.400 0.060 0.000 0.726 58 E CB -1.546 28.168 29.700 0.024 0.000 1.271 58 E HN 0.553 nan 8.360 nan 0.000 0.397 59 F N 2.041 121.963 119.950 -0.047 0.000 2.443 59 F HA 0.293 4.820 4.527 0.001 0.000 0.353 59 F C 0.720 176.456 175.800 -0.107 0.000 1.101 59 F CA -0.101 57.832 58.000 -0.111 0.000 1.226 59 F CB 0.518 39.441 39.000 -0.128 0.000 1.140 59 F HN 0.015 nan 8.300 nan 0.000 0.557 60 R N 4.888 125.003 120.500 -0.642 0.000 2.594 60 R HA 0.231 4.571 4.340 0.001 0.000 0.265 60 R C -2.307 173.671 176.300 -0.536 0.000 1.070 60 R CA -0.820 55.064 56.100 -0.360 0.000 0.909 60 R CB -0.072 30.170 30.300 -0.097 0.000 1.243 60 R HN 0.602 nan 8.270 nan 0.000 0.455 61 Y N 1.559 121.803 120.300 -0.093 0.000 2.336 61 Y HA 0.373 4.923 4.550 0.000 0.000 0.331 61 Y C 1.857 177.754 175.900 -0.006 0.000 1.211 61 Y CA 0.028 58.129 58.100 0.002 0.000 1.346 61 Y CB 1.110 39.639 38.460 0.115 0.000 1.271 61 Y HN 0.479 nan 8.280 nan 0.000 0.538 62 R N 1.079 121.682 120.500 0.172 0.000 2.119 62 R HA 0.294 4.635 4.340 0.001 0.000 0.202 62 R C -0.164 176.200 176.300 0.106 0.000 1.114 62 R CA 0.137 56.288 56.100 0.087 0.000 1.089 62 R CB 0.397 30.710 30.300 0.022 0.000 1.000 62 R HN 0.530 nan 8.270 nan 0.000 0.487 63 R N 0.695 121.271 120.500 0.128 0.000 2.628 63 R HA 0.437 4.778 4.340 0.001 0.000 0.288 63 R C -0.786 175.594 176.300 0.134 0.000 0.980 63 R CA -0.657 55.510 56.100 0.110 0.000 0.891 63 R CB 2.072 32.417 30.300 0.075 0.000 1.188 63 R HN -0.057 nan 8.270 nan 0.000 0.450 67 E N -1.726 117.570 120.200 -1.506 0.000 2.388 67 E HA 0.464 4.815 4.350 0.001 0.000 0.282 67 E C 0.639 176.921 176.600 -0.530 0.000 1.026 67 E CA 0.438 56.335 56.400 -0.839 0.000 0.820 67 E CB 1.270 30.753 29.700 -0.362 0.000 1.226 67 E HN 2.153 nan 8.360 nan 0.000 0.432 68 G N 3.687 112.470 108.800 -0.029 0.000 2.677 68 G HA2 -0.406 3.555 3.960 0.001 0.000 0.321 68 G HA3 -0.406 3.555 3.960 0.001 0.000 0.321 68 G C 0.601 175.646 174.900 0.241 0.000 1.181 68 G CA 0.852 46.035 45.100 0.138 0.000 0.965 68 G HN 0.534 nan 8.290 nan 0.000 0.548 69 K N 1.148 121.586 120.400 0.064 0.000 2.358 69 K HA 0.219 4.540 4.320 0.001 0.000 0.197 69 K C -0.526 176.105 176.600 0.052 0.000 1.025 69 K CA 0.225 56.561 56.287 0.083 0.000 1.104 69 K CB 0.611 33.136 32.500 0.041 0.000 0.855 69 K HN 0.370 nan 8.250 nan 0.000 0.531 70 D N 0.004 120.298 120.400 -0.177 0.000 2.425 70 D HA 0.207 4.847 4.640 0.001 0.000 0.240 70 D C -0.994 175.019 176.300 -0.478 0.000 1.080 70 D CA -0.188 53.692 54.000 -0.200 0.000 0.836 70 D CB 0.912 41.597 40.800 -0.190 0.000 1.125 70 D HN -0.059 nan 8.370 nan 0.000 0.525 71 W N 0.885 122.161 121.300 -0.039 0.000 3.033 71 W HA 0.623 5.284 4.660 0.000 0.000 0.336 71 W C -0.667 175.835 176.519 -0.028 0.000 1.173 71 W CA -1.016 56.306 57.345 -0.038 0.000 1.185 71 W CB 1.789 31.210 29.460 -0.066 0.000 1.425 71 W HN 0.312 nan 8.180 nan 0.000 0.536 72 A N 2.822 125.787 122.820 0.241 0.000 2.375 72 A HA 0.766 5.087 4.320 0.001 0.000 0.291 72 A C -1.798 175.900 177.584 0.190 0.000 1.160 72 A CA -0.600 51.537 52.037 0.167 0.000 0.747 72 A CB 0.326 19.387 19.000 0.102 0.000 1.170 72 A HN 0.532 nan 8.150 nan 0.000 0.458 73 L N 2.294 123.635 121.223 0.197 0.000 2.264 73 L HA 0.393 4.733 4.340 0.001 0.000 0.287 73 L C 0.543 177.665 176.870 0.420 0.000 1.039 73 L CA 0.094 55.060 54.840 0.211 0.000 0.829 73 L CB 1.242 43.291 42.059 -0.016 0.000 1.211 73 L HN 0.801 nan 8.230 nan 0.000 0.427 74 E N 4.081 124.463 120.200 0.303 0.000 2.289 74 E HA 0.416 4.767 4.350 0.001 0.000 0.278 74 E C -1.184 175.579 176.600 0.272 0.000 1.032 74 E CA -0.427 56.078 56.400 0.176 0.000 0.854 74 E CB 0.709 30.445 29.700 0.061 0.000 1.046 74 E HN 0.386 nan 8.360 nan 0.000 0.409 75 F N 1.260 121.204 119.950 -0.009 0.000 2.620 75 F HA 0.510 5.037 4.527 0.000 0.000 0.320 75 F C -0.954 174.614 175.800 -0.386 0.000 1.069 75 F CA -1.132 56.653 58.000 -0.359 0.000 0.953 75 F CB 1.327 39.823 39.000 -0.840 0.000 1.322 75 F HN 0.360 nan 8.300 nan 0.000 0.479 76 Q N 1.330 120.961 119.800 -0.282 0.000 2.375 76 Q HA 0.778 5.118 4.340 0.001 0.000 0.271 76 Q C -1.283 174.533 176.000 -0.307 0.000 1.074 76 Q CA -0.594 55.056 55.803 -0.254 0.000 0.808 76 Q CB 2.529 31.153 28.738 -0.188 0.000 1.327 76 Q HN 1.186 nan 8.270 nan 0.000 0.441 77 C N -0.278 118.890 119.300 -0.219 0.000 3.272 77 C HA 0.718 5.178 4.460 0.001 0.000 0.363 77 C C -1.742 173.188 174.990 -0.101 0.000 1.514 77 C CA -1.014 57.894 59.018 -0.184 0.000 1.185 77 C CB 1.126 28.697 27.740 -0.283 0.000 1.716 77 C HN 0.883 nan 8.230 nan 0.000 0.440 78 K N 0.274 120.664 120.400 -0.016 0.000 2.385 78 K HA 0.755 5.075 4.320 0.001 0.000 0.248 78 K C -1.685 175.001 176.600 0.143 0.000 0.955 78 K CA -0.612 55.700 56.287 0.040 0.000 0.816 78 K CB 2.486 35.010 32.500 0.040 0.000 1.250 78 K HN 0.510 nan 8.250 nan 0.000 0.434 79 V N 2.635 122.636 119.914 0.146 0.000 2.284 79 V HA 0.346 4.466 4.120 0.001 0.000 0.274 79 V C 0.725 176.878 176.094 0.098 0.000 1.023 79 V CA 0.198 62.607 62.300 0.182 0.000 0.808 79 V CB 0.025 31.969 31.823 0.202 0.000 1.035 79 V HN 1.142 nan 8.190 nan 0.000 0.445 80 G N 4.904 113.755 108.800 0.084 0.000 2.565 80 G HA2 -0.251 3.709 3.960 0.001 0.000 0.295 80 G HA3 -0.251 3.709 3.960 0.001 0.000 0.295 80 G C 0.617 175.544 174.900 0.045 0.000 1.165 80 G CA 0.474 45.606 45.100 0.053 0.000 0.977 80 G HN 0.546 nan 8.290 nan 0.000 0.546 81 E N 0.774 120.994 120.200 0.033 0.000 2.489 81 E HA 0.221 4.572 4.350 0.001 0.000 0.193 81 E C 1.125 177.739 176.600 0.024 0.000 1.057 81 E CA 0.156 56.571 56.400 0.025 0.000 0.866 81 E CB 0.102 29.813 29.700 0.019 0.000 0.916 81 E HN 0.480 nan 8.360 nan 0.000 0.500 82 L N 2.121 123.362 121.223 0.030 0.000 2.292 82 L HA 0.197 4.538 4.340 0.001 0.000 0.284 82 L C 0.468 177.352 176.870 0.023 0.000 1.065 82 L CA -0.487 54.369 54.840 0.026 0.000 0.806 82 L CB 0.916 42.993 42.059 0.030 0.000 1.175 82 L HN -0.249 nan 8.230 nan 0.000 0.431 83 D N 2.401 122.806 120.400 0.008 0.000 2.341 83 D HA 0.523 5.163 4.640 0.001 0.000 0.245 83 D C -0.285 176.004 176.300 -0.018 0.000 1.106 83 D CA 0.100 54.093 54.000 -0.011 0.000 0.905 83 D CB 2.062 42.850 40.800 -0.020 0.000 1.202 83 D HN 0.586 nan 8.370 nan 0.000 0.426 84 A N 1.242 124.031 122.820 -0.052 0.000 2.515 84 A HA 0.591 4.911 4.320 0.001 0.000 0.298 84 A C -1.112 176.381 177.584 -0.151 0.000 1.059 84 A CA -0.638 51.355 52.037 -0.073 0.000 0.698 84 A CB 1.654 20.626 19.000 -0.047 0.000 1.289 84 A HN 0.295 nan 8.150 nan 0.000 0.404 85 V N 0.766 120.564 119.914 -0.193 0.000 2.656 85 V HA 0.886 5.006 4.120 0.001 0.000 0.307 85 V C 0.566 176.366 176.094 -0.489 0.000 1.051 85 V CA 0.304 62.404 62.300 -0.333 0.000 0.893 85 V CB 1.893 33.582 31.823 -0.222 0.000 0.999 85 V HN 1.556 nan 8.190 nan 0.000 0.426 86 G N 2.187 110.367 108.800 -1.033 0.000 2.727 86 G HA2 0.716 4.676 3.960 0.001 0.000 0.289 86 G HA3 0.716 4.676 3.960 0.001 0.000 0.289 86 G C -1.987 172.341 174.900 -0.953 0.000 1.418 86 G CA -0.579 43.883 45.100 -1.063 0.000 0.818 86 G HN 0.577 nan 8.290 nan 0.000 0.486 87 V N 0.754 120.501 119.914 -0.279 0.000 2.638 87 V HA 0.382 4.502 4.120 0.001 0.000 0.306 87 V C -1.394 174.940 176.094 0.401 0.000 1.052 87 V CA -0.977 61.381 62.300 0.096 0.000 0.885 87 V CB 2.029 33.894 31.823 0.070 0.000 0.999 87 V HN 0.674 nan 8.190 nan 0.000 0.424 88 D N 4.889 125.620 120.400 0.552 0.000 2.347 88 D HA 0.383 5.023 4.640 0.001 0.000 0.235 88 D C -0.272 176.149 176.300 0.201 0.000 1.149 88 D CA 0.053 54.328 54.000 0.458 0.000 0.850 88 D CB 1.677 42.719 40.800 0.403 0.000 1.061 88 D HN 0.334 nan 8.370 nan 0.000 0.487 89 L N 3.890 125.223 121.223 0.184 0.000 2.261 89 L HA 0.299 4.639 4.340 0.001 0.000 0.289 89 L C -0.056 176.846 176.870 0.053 0.000 1.059 89 L CA -0.426 54.484 54.840 0.117 0.000 0.816 89 L CB 0.672 42.806 42.059 0.124 0.000 1.191 89 L HN 0.131 nan 8.230 nan 0.000 0.431 90 I N 2.643 123.228 120.570 0.025 0.000 2.404 90 I HA 0.355 4.526 4.170 0.001 0.000 0.293 90 I C 0.076 176.237 176.117 0.073 0.000 0.992 90 I CA -0.251 61.037 61.300 -0.019 0.000 1.149 90 I CB 1.900 39.835 38.000 -0.109 0.000 1.315 90 I HN 0.441 nan 8.210 nan 0.000 0.446 91 T N 7.038 121.628 114.554 0.061 0.000 2.786 91 T HA 0.599 4.950 4.350 0.001 0.000 0.283 91 T C 0.103 174.832 174.700 0.047 0.000 0.992 91 T CA -0.487 61.651 62.100 0.063 0.000 0.954 91 T CB 1.324 70.225 68.868 0.056 0.000 0.934 91 T HN 0.241 nan 8.240 nan 0.000 0.440 92 L N 3.743 124.987 121.223 0.036 0.000 2.379 92 L HA 0.516 4.856 4.340 0.001 0.000 0.269 92 L C 0.812 177.688 176.870 0.011 0.000 1.084 92 L CA -1.142 53.690 54.840 -0.014 0.000 0.802 92 L CB 0.738 42.723 42.059 -0.124 0.000 1.175 92 L HN 0.656 nan 8.230 nan 0.000 0.448 93 N N -0.054 118.656 118.700 0.017 0.000 2.448 93 N HA 0.037 4.777 4.740 0.001 0.000 0.274 93 N C 0.466 176.001 175.510 0.042 0.000 1.239 93 N CA -0.634 52.435 53.050 0.033 0.000 0.982 93 N CB 0.426 38.935 38.487 0.038 0.000 1.199 93 N HN 0.529 nan 8.380 nan 0.000 0.576 94 E N -0.829 119.399 120.200 0.046 0.000 2.153 94 E HA -0.023 4.328 4.350 0.001 0.000 0.194 94 E C 1.591 178.232 176.600 0.069 0.000 0.988 94 E CA 1.616 58.050 56.400 0.057 0.000 0.811 94 E CB -0.899 28.828 29.700 0.046 0.000 0.746 94 E HN 0.805 nan 8.360 nan 0.000 0.466 95 G N -1.197 107.639 108.800 0.061 0.000 2.848 95 G HA2 0.130 4.090 3.960 0.001 0.000 0.208 95 G HA3 0.130 4.090 3.960 0.001 0.000 0.208 95 G C 1.114 176.069 174.900 0.092 0.000 1.152 95 G CA 0.360 45.500 45.100 0.066 0.000 0.789 95 G HN 0.585 nan 8.290 nan 0.000 0.531 96 G N -0.809 108.053 108.800 0.103 0.000 2.179 96 G HA2 -0.262 3.699 3.960 0.001 0.000 0.260 96 G HA3 -0.262 3.699 3.960 0.001 0.000 0.260 96 G C 0.395 175.320 174.900 0.040 0.000 0.977 96 G CA 0.379 45.556 45.100 0.128 0.000 0.641 96 G HN 0.484 nan 8.290 nan 0.000 0.533 97 L N 0.485 121.728 121.223 0.033 0.000 2.421 97 L HA 0.546 4.886 4.340 0.001 0.000 0.263 97 L C 1.248 178.126 176.870 0.014 0.000 1.122 97 L CA -1.155 53.702 54.840 0.027 0.000 0.804 97 L CB 0.962 43.047 42.059 0.043 0.000 1.150 97 L HN 0.015 nan 8.230 nan 0.000 0.457 98 I N 1.622 122.210 120.570 0.031 0.000 2.494 98 I HA -0.065 4.105 4.170 0.001 0.000 0.289 98 I C 0.726 176.900 176.117 0.094 0.000 1.106 98 I CA 0.242 61.575 61.300 0.054 0.000 1.369 98 I CB 1.041 39.101 38.000 0.100 0.000 1.410 98 I HN 0.697 nan 8.210 nan 0.000 0.523 99 Q N 4.320 124.170 119.800 0.084 0.000 2.200 99 Q HA 0.098 4.439 4.340 0.001 0.000 0.197 99 Q C -0.289 175.788 176.000 0.128 0.000 0.953 99 Q CA 1.301 57.159 55.803 0.092 0.000 0.851 99 Q CB 0.654 29.432 28.738 0.066 0.000 0.938 99 Q HN 0.551 nan 8.270 nan 0.000 0.488 100 D N -0.311 120.172 120.400 0.138 0.000 2.649 100 D HA 0.245 4.886 4.640 0.001 0.000 0.249 100 D C -1.481 174.971 176.300 0.252 0.000 1.112 100 D CA -0.411 53.695 54.000 0.176 0.000 0.850 100 D CB 1.587 42.458 40.800 0.118 0.000 1.399 100 D HN 0.043 nan 8.370 nan 0.000 0.503 101 F N 2.189 122.233 119.950 0.158 0.000 2.716 101 F HA 0.231 4.759 4.527 0.000 0.000 0.354 101 F C -0.626 175.259 175.800 0.141 0.000 1.168 101 F CA -0.841 57.294 58.000 0.225 0.000 1.045 101 F CB 1.242 40.455 39.000 0.356 0.000 1.311 101 F HN 0.196 nan 8.300 nan 0.000 0.477 102 E N 4.821 125.267 120.200 0.409 0.000 2.176 102 E HA 0.637 4.988 4.350 0.001 0.000 0.267 102 E C -1.736 175.029 176.600 0.276 0.000 0.893 102 E CA -0.677 55.838 56.400 0.192 0.000 0.761 102 E CB 1.828 31.599 29.700 0.118 0.000 1.133 102 E HN 0.373 nan 8.360 nan 0.000 0.409 103 V N 5.564 125.593 119.914 0.193 0.000 2.417 103 V HA 0.381 4.501 4.120 0.001 0.000 0.291 103 V C 0.253 176.477 176.094 0.217 0.000 1.024 103 V CA -0.585 61.907 62.300 0.320 0.000 0.861 103 V CB 1.065 33.141 31.823 0.422 0.000 0.985 103 V HN 0.590 nan 8.190 nan 0.000 0.436 107 P HA 0.071 nan 4.420 nan 0.000 0.280 107 P C -0.006 177.355 177.300 0.103 0.000 1.272 107 P CA -0.599 62.538 63.100 0.062 0.000 0.819 107 P CB 0.709 32.442 31.700 0.054 0.000 1.122 108 Y N 1.515 121.818 120.300 0.005 0.000 2.069 108 Y HA -0.286 4.264 4.550 0.000 0.000 0.278 108 Y C 2.631 178.539 175.900 0.012 0.000 1.175 108 Y CA 2.602 60.707 58.100 0.008 0.000 1.134 108 Y CB -0.454 38.007 38.460 0.003 0.000 0.965 108 Y HN 0.309 nan 8.280 nan 0.000 0.498 109 K N -0.946 119.468 120.400 0.022 0.000 2.103 109 K HA -0.173 4.147 4.320 0.001 0.000 0.207 109 K C 1.852 178.403 176.600 -0.081 0.000 1.048 109 K CA 2.006 58.251 56.287 -0.070 0.000 0.930 109 K CB -0.258 32.265 32.500 0.040 0.000 0.716 109 K HN 0.408 nan 8.250 nan 0.000 0.444 110 T N 0.452 114.993 114.554 -0.023 0.000 2.857 110 T HA -0.076 4.275 4.350 0.001 0.000 0.266 110 T C 1.859 176.565 174.700 0.009 0.000 1.048 110 T CA 1.142 63.247 62.100 0.009 0.000 1.139 110 T CB -0.063 68.828 68.868 0.038 0.000 0.874 110 T HN -0.009 nan 8.240 nan 0.000 0.455 111 V N 1.683 121.582 119.914 -0.024 0.000 2.343 111 V HA -0.108 4.013 4.120 0.001 0.000 0.247 111 V C 2.888 178.908 176.094 -0.123 0.000 1.051 111 V CA 1.943 64.223 62.300 -0.033 0.000 1.036 111 V CB -1.410 30.395 31.823 -0.029 0.000 0.654 111 V HN 0.590 nan 8.190 nan 0.000 0.451 112 G N -0.270 108.388 108.800 -0.236 0.000 2.440 112 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 112 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 112 G C 1.777 176.600 174.900 -0.129 0.000 1.154 112 G CA 1.134 46.088 45.100 -0.244 0.000 0.767 112 G HN 0.614 nan 8.290 nan 0.000 0.552 113 A N 0.403 123.174 122.820 -0.081 0.000 1.902 113 A HA 0.046 4.366 4.320 0.001 0.000 0.217 113 A C 2.366 179.940 177.584 -0.016 0.000 1.181 113 A CA 1.750 53.768 52.037 -0.032 0.000 0.623 113 A CB -0.488 18.512 19.000 -0.000 0.000 0.818 113 A HN 0.467 nan 8.150 nan 0.000 0.443 114 L N 0.028 121.255 121.223 0.007 0.000 2.012 114 L HA -0.156 4.184 4.340 0.001 0.000 0.210 114 L C 2.450 179.288 176.870 -0.054 0.000 1.073 114 L CA 2.507 57.354 54.840 0.011 0.000 0.748 114 L CB -0.702 41.413 42.059 0.093 0.000 0.891 114 L HN 0.482 nan 8.230 nan 0.000 0.431 115 R N -0.605 119.838 120.500 -0.095 0.000 2.083 115 R HA -0.195 4.146 4.340 0.001 0.000 0.237 115 R C 1.908 178.160 176.300 -0.080 0.000 1.137 115 R CA 2.057 58.065 56.100 -0.153 0.000 0.951 115 R CB -0.407 29.738 30.300 -0.258 0.000 0.851 115 R HN 0.459 nan 8.270 nan 0.000 0.434 116 D N 0.583 120.946 120.400 -0.062 0.000 2.097 116 D HA -0.059 4.582 4.640 0.001 0.000 0.195 116 D C 0.921 177.198 176.300 -0.038 0.000 0.989 116 D CA 1.243 55.222 54.000 -0.035 0.000 0.827 116 D CB -0.512 40.270 40.800 -0.031 0.000 0.966 116 D HN 0.372 nan 8.370 nan 0.000 0.456 120 A N 1.764 124.536 122.820 -0.080 0.000 1.877 120 A HA -0.068 4.252 4.320 0.001 0.000 0.216 120 A C 2.118 179.614 177.584 -0.147 0.000 1.186 120 A CA 1.605 53.590 52.037 -0.087 0.000 0.620 120 A CB -0.422 18.540 19.000 -0.063 0.000 0.822 120 A HN 0.271 nan 8.150 nan 0.000 0.443 121 R N -0.631 119.730 120.500 -0.231 0.000 2.073 121 R HA 0.009 4.349 4.340 0.001 0.000 0.234 121 R C 0.933 176.889 176.300 -0.574 0.000 1.134 121 R CA 0.933 56.789 56.100 -0.406 0.000 0.952 121 R CB -0.628 29.335 30.300 -0.561 0.000 0.850 121 R HN 0.382 nan 8.270 nan 0.000 0.433 125 D N 2.722 123.147 120.400 0.042 0.000 2.348 125 D HA 0.463 5.103 4.640 0.001 0.000 0.259 125 D C 1.341 177.766 176.300 0.209 0.000 1.296 125 D CA 0.406 54.514 54.000 0.181 0.000 0.931 125 D CB 1.082 42.101 40.800 0.364 0.000 1.067 125 D HN 0.399 nan 8.370 nan 0.000 0.503 126 A N 5.249 128.134 122.820 0.109 0.000 2.076 126 A HA -0.209 4.111 4.320 0.001 0.000 0.220 126 A C 2.099 179.684 177.584 0.002 0.000 1.160 126 A CA 1.036 53.106 52.037 0.055 0.000 0.653 126 A CB -0.197 18.814 19.000 0.018 0.000 0.801 126 A HN 0.660 nan 8.150 nan 0.000 0.455 127 R N -1.693 118.785 120.500 -0.037 0.000 2.152 127 R HA -0.109 4.231 4.340 0.001 0.000 0.232 127 R C 1.308 177.293 176.300 -0.525 0.000 1.117 127 R CA 1.393 57.299 56.100 -0.324 0.000 0.981 127 R CB -0.452 29.622 30.300 -0.378 0.000 0.870 127 R HN 0.575 nan 8.270 nan 0.000 0.451 128 F N 0.457 120.343 119.950 -0.107 0.000 2.546 128 F HA -0.112 4.415 4.527 0.000 0.000 0.298 128 F C 1.999 177.820 175.800 0.035 0.000 1.120 128 F CA 0.389 58.418 58.000 0.047 0.000 1.456 128 F CB -0.185 38.908 39.000 0.155 0.000 1.088 128 F HN 0.001 nan 8.300 nan 0.000 0.572 129 L N 1.303 122.568 121.223 0.069 0.000 2.012 129 L HA -0.228 4.113 4.340 0.001 0.000 0.210 129 L C 2.581 179.454 176.870 0.006 0.000 1.073 129 L CA 2.656 57.519 54.840 0.039 0.000 0.748 129 L CB -1.098 40.959 42.059 -0.004 0.000 0.891 129 L HN 0.094 nan 8.230 nan 0.000 0.431 130 K N -1.514 118.817 120.400 -0.115 0.000 2.025 130 K HA -0.175 4.145 4.320 0.001 0.000 0.207 130 K C 1.860 178.483 176.600 0.038 0.000 1.049 130 K CA 1.844 58.065 56.287 -0.110 0.000 0.933 130 K CB -1.648 30.697 32.500 -0.258 0.000 0.714 130 K HN 0.510 nan 8.250 nan 0.000 0.438 131 Y N 1.322 121.627 120.300 0.008 0.000 2.497 131 Y HA 0.018 4.568 4.550 0.000 0.000 0.292 131 Y C 2.299 178.404 175.900 0.342 0.000 1.137 131 Y CA 0.203 58.358 58.100 0.092 0.000 1.285 131 Y CB -0.445 37.888 38.460 -0.212 0.000 0.991 131 Y HN 0.239 nan 8.280 nan 0.000 0.556 132 R N 0.324 121.073 120.500 0.415 0.000 2.119 132 R HA -0.248 4.093 4.340 0.001 0.000 0.246 132 R C 2.432 178.808 176.300 0.128 0.000 1.146 132 R CA 1.905 58.165 56.100 0.267 0.000 0.962 132 R CB -0.817 29.574 30.300 0.152 0.000 0.863 132 R HN 0.521 nan 8.270 nan 0.000 0.442 133 E N 1.091 121.369 120.200 0.129 0.000 2.209 133 E HA -0.101 4.250 4.350 0.001 0.000 0.196 133 E C 1.853 178.497 176.600 0.074 0.000 0.993 133 E CA 1.333 57.779 56.400 0.076 0.000 0.819 133 E CB -0.504 29.243 29.700 0.078 0.000 0.745 133 E HN 0.565 nan 8.360 nan 0.000 0.477 134 A N -0.754 122.159 122.820 0.156 0.000 2.168 134 A HA 0.404 4.725 4.320 0.001 0.000 0.215 134 A C 1.192 178.799 177.584 0.039 0.000 1.152 134 A CA 0.490 52.628 52.037 0.167 0.000 0.716 134 A CB -0.129 19.057 19.000 0.310 0.000 0.794 134 A HN 0.462 nan 8.150 nan 0.000 0.465 135 L N 1.088 122.189 121.223 -0.203 0.000 2.292 135 L HA 0.565 4.905 4.340 0.001 0.000 0.284 135 L C 0.199 176.884 176.870 -0.309 0.000 1.065 135 L CA 0.432 54.936 54.840 -0.560 0.000 0.806 135 L CB 1.306 42.778 42.059 -0.979 0.000 1.175 135 L HN 0.298 nan 8.230 nan 0.000 0.431 136 S N 0.000 115.538 115.700 -0.271 0.000 2.498 136 S HA 0.000 4.470 4.470 0.001 0.000 0.327 136 S CA 0.000 58.098 58.200 -0.170 0.000 1.107 136 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 136 S HN 0.000 nan 8.310 nan 0.000 0.517