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 2dxa_1_A DATA FIRST_RESID 2 DATA SEQUENCE TPAVKLLEKN KISFQIHTYE HDPAETNFGD EVVKKLGLNP DQVYKTLLVA DATA SEQUENCE VNGDXKHLAV AVTPVAGQLD LKKVAKALGA KKVEXADPXV AQRSTGYLVG DATA SEQUENCE GISPLGQKKR LPTIIDAPAQ EFATIYVSGG KRGLDIELAA GDLAKILDAK DATA SEQUENCE FADIARR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.731 174.700 0.052 0.000 1.109 2 T CA 0.000 62.132 62.100 0.053 0.000 1.349 2 T CB 0.000 68.898 68.868 0.050 0.000 0.612 3 P HA 0.070 nan 4.420 nan 0.000 0.220 3 P C 1.675 179.001 177.300 0.044 0.000 1.148 3 P CA 1.595 64.729 63.100 0.057 0.000 0.803 3 P CB -0.265 31.460 31.700 0.043 0.000 0.782 4 A N -0.587 122.279 122.820 0.077 0.000 1.873 4 A HA -0.145 3.695 4.320 -0.799 0.000 0.215 4 A C 2.324 179.819 177.584 -0.148 0.000 1.186 4 A CA 1.747 53.776 52.037 -0.015 0.000 0.616 4 A CB -1.610 17.370 19.000 -0.034 0.000 0.823 4 A HN 0.019 nan 8.150 nan 0.000 0.442 5 V N 0.274 120.093 119.914 -0.158 0.000 2.343 5 V HA -0.270 3.371 4.120 -0.799 0.000 0.247 5 V C 2.448 178.442 176.094 -0.168 0.000 1.051 5 V CA 2.338 64.475 62.300 -0.271 0.000 1.036 5 V CB -0.692 31.068 31.823 -0.105 0.000 0.654 5 V HN 0.536 nan 8.190 nan 0.000 0.451 6 K N -0.415 119.949 120.400 -0.060 0.000 2.103 6 K HA -0.200 3.641 4.320 -0.799 0.000 0.207 6 K C 2.096 178.678 176.600 -0.030 0.000 1.048 6 K CA 1.443 57.719 56.287 -0.019 0.000 0.930 6 K CB -0.379 32.120 32.500 -0.001 0.000 0.716 6 K HN 0.279 nan 8.250 nan 0.000 0.444 7 L N 1.431 122.622 121.223 -0.054 0.000 2.046 7 L HA -0.137 3.724 4.340 -0.799 0.000 0.208 7 L C 1.869 178.706 176.870 -0.055 0.000 1.077 7 L CA 1.489 56.302 54.840 -0.045 0.000 0.747 7 L CB -0.279 41.753 42.059 -0.044 0.000 0.896 7 L HN 0.120 nan 8.230 nan 0.000 0.432 8 L N -0.871 120.274 121.223 -0.130 0.000 2.056 8 L HA -0.194 3.666 4.340 -0.799 0.000 0.207 8 L C 2.492 179.393 176.870 0.052 0.000 1.078 8 L CA 1.452 56.223 54.840 -0.115 0.000 0.749 8 L CB -0.605 41.192 42.059 -0.437 0.000 0.901 8 L HN 0.339 nan 8.230 nan 0.000 0.433 9 E N 0.143 120.391 120.200 0.080 0.000 2.072 9 E HA -0.256 3.614 4.350 -0.799 0.000 0.191 9 E C 2.136 178.786 176.600 0.083 0.000 0.985 9 E CA 1.007 57.504 56.400 0.160 0.000 0.801 9 E CB -0.036 29.760 29.700 0.159 0.000 0.750 9 E HN 0.327 nan 8.360 nan 0.000 0.452 10 K N 0.943 121.370 120.400 0.044 0.000 2.097 10 K HA -0.117 3.723 4.320 -0.799 0.000 0.206 10 K C 1.382 178.000 176.600 0.030 0.000 1.049 10 K CA 1.102 57.407 56.287 0.029 0.000 0.933 10 K CB 0.080 32.588 32.500 0.013 0.000 0.717 10 K HN 0.019 nan 8.250 nan 0.000 0.442 11 N N 1.230 119.948 118.700 0.031 0.000 2.383 11 N HA -0.003 4.258 4.740 -0.799 0.000 0.192 11 N C -0.730 174.807 175.510 0.045 0.000 1.141 11 N CA 0.304 53.372 53.050 0.030 0.000 0.851 11 N CB 0.408 38.906 38.487 0.019 0.000 0.976 11 N HN 0.166 nan 8.380 nan 0.000 0.465 12 K N 0.643 121.080 120.400 0.063 0.000 3.150 12 K HA -0.148 3.693 4.320 -0.799 0.000 0.267 12 K C -0.699 175.948 176.600 0.078 0.000 1.028 12 K CA 0.557 56.883 56.287 0.067 0.000 0.753 12 K CB -1.060 31.465 32.500 0.041 0.000 1.288 12 K HN 0.173 nan 8.250 nan 0.000 0.473 13 I N 0.852 121.495 120.570 0.121 0.000 2.412 13 I HA 0.163 3.854 4.170 -0.799 0.000 0.296 13 I C 0.942 177.199 176.117 0.234 0.000 0.987 13 I CA -0.340 61.045 61.300 0.142 0.000 1.180 13 I CB 1.801 39.876 38.000 0.126 0.000 1.340 13 I HN 0.005 nan 8.210 nan 0.000 0.455 14 S N 6.595 122.383 115.700 0.145 0.000 2.565 14 S HA 0.711 4.702 4.470 -0.799 0.000 0.274 14 S C -0.413 174.295 174.600 0.180 0.000 1.309 14 S CA -0.296 57.945 58.200 0.068 0.000 1.043 14 S CB 0.623 63.820 63.200 -0.005 0.000 0.939 14 S HN 0.476 nan 8.310 nan 0.000 0.504 15 F N -0.019 119.922 119.950 -0.015 0.000 2.817 15 F HA 0.746 4.785 4.527 -0.813 0.000 0.317 15 F C -1.224 174.560 175.800 -0.028 0.000 1.168 15 F CA -1.339 56.649 58.000 -0.020 0.000 0.911 15 F CB 1.409 40.401 39.000 -0.013 0.000 1.337 15 F HN 0.350 nan 8.300 nan 0.000 0.464 16 Q N 1.788 121.654 119.800 0.109 0.000 2.292 16 Q HA 0.600 4.460 4.340 -0.799 0.000 0.270 16 Q C -1.669 174.388 176.000 0.096 0.000 1.024 16 Q CA -0.385 55.391 55.803 -0.044 0.000 0.768 16 Q CB 1.795 30.485 28.738 -0.081 0.000 1.250 16 Q HN 0.750 nan 8.270 nan 0.000 0.447 17 I N 3.874 124.477 120.570 0.054 0.000 2.519 17 I HA 0.288 3.979 4.170 -0.799 0.000 0.287 17 I C -0.049 175.996 176.117 -0.119 0.000 1.047 17 I CA -0.469 60.897 61.300 0.110 0.000 1.381 17 I CB 0.717 38.805 38.000 0.147 0.000 1.417 17 I HN 0.556 nan 8.210 nan 0.000 0.540 18 H N 3.540 122.725 119.070 0.192 0.000 2.658 18 H HA 0.343 4.483 4.556 -0.693 0.000 0.337 18 H C -0.583 174.885 175.328 0.233 0.000 1.009 18 H CA -0.546 55.632 56.048 0.216 0.000 1.231 18 H CB 2.031 31.963 29.762 0.284 0.000 1.508 18 H HN 0.581 nan 8.280 nan 0.000 0.517 19 T N 0.792 115.507 114.554 0.268 0.000 2.940 19 T HA 0.681 4.551 4.350 -0.799 0.000 0.288 19 T C -0.641 174.231 174.700 0.287 0.000 1.033 19 T CA -0.854 61.346 62.100 0.167 0.000 1.033 19 T CB 1.795 70.693 68.868 0.050 0.000 1.079 19 T HN 0.594 nan 8.240 nan 0.000 0.496 20 Y N -1.716 118.631 120.300 0.078 0.000 2.581 20 Y HA 0.687 4.770 4.550 -0.779 0.000 0.337 20 Y C -0.521 175.433 175.900 0.089 0.000 1.108 20 Y CA -1.465 56.676 58.100 0.068 0.000 1.033 20 Y CB 1.061 39.552 38.460 0.053 0.000 1.318 20 Y HN 0.865 nan 8.280 nan 0.000 0.459 21 E N 3.095 123.397 120.200 0.170 0.000 2.354 21 E HA 0.218 4.089 4.350 -0.799 0.000 0.269 21 E C -0.913 175.787 176.600 0.167 0.000 1.036 21 E CA -0.442 56.010 56.400 0.087 0.000 0.876 21 E CB 0.587 30.313 29.700 0.043 0.000 1.009 21 E HN 0.820 nan 8.360 nan 0.000 0.416 22 H N 1.747 120.819 119.070 0.004 0.000 2.894 22 H HA 0.327 4.404 4.556 -0.798 0.000 0.368 22 H C -1.362 173.971 175.328 0.009 0.000 1.181 22 H CA -1.132 54.938 56.048 0.038 0.000 1.146 22 H CB 1.555 31.316 29.762 -0.002 0.000 1.839 22 H HN 0.429 nan 8.280 nan 0.000 0.557 23 D N 2.127 122.486 120.400 -0.068 0.000 2.396 23 D HA 0.237 4.398 4.640 -0.799 0.000 0.225 23 D C -1.786 174.493 176.300 -0.036 0.000 1.121 23 D CA -2.458 51.475 54.000 -0.112 0.000 0.853 23 D CB 1.590 42.377 40.800 -0.022 0.000 1.043 23 D HN 0.273 nan 8.370 nan 0.000 0.500 24 P HA -0.087 nan 4.420 nan 0.000 0.219 24 P C 0.897 178.212 177.300 0.026 0.000 1.146 24 P CA 0.931 64.050 63.100 0.031 0.000 0.808 24 P CB 0.306 31.993 31.700 -0.022 0.000 0.779 25 A N -0.655 122.161 122.820 -0.006 0.000 2.014 25 A HA -0.105 3.736 4.320 -0.799 0.000 0.218 25 A C 1.124 178.707 177.584 -0.002 0.000 1.163 25 A CA 0.939 52.973 52.037 -0.004 0.000 0.652 25 A CB -0.648 18.347 19.000 -0.009 0.000 0.808 25 A HN 0.206 nan 8.150 nan 0.000 0.449 26 E N -0.022 120.179 120.200 0.001 0.000 2.319 26 E HA 0.370 4.240 4.350 -0.799 0.000 0.268 26 E C -0.707 175.853 176.600 -0.066 0.000 1.050 26 E CA -0.342 56.048 56.400 -0.017 0.000 0.878 26 E CB 0.792 30.492 29.700 -0.000 0.000 1.066 26 E HN 0.150 nan 8.360 nan 0.000 0.406 27 T N 2.034 116.491 114.554 -0.161 0.000 2.845 27 T HA 0.187 4.058 4.350 -0.799 0.000 0.288 27 T C -0.167 174.222 174.700 -0.517 0.000 0.980 27 T CA -0.594 61.296 62.100 -0.350 0.000 1.071 27 T CB 0.535 69.101 68.868 -0.503 0.000 0.941 27 T HN 0.276 nan 8.240 nan 0.000 0.487 28 N N 1.475 119.906 118.700 -0.449 0.000 2.444 28 N HA 0.313 4.573 4.740 -0.799 0.000 0.262 28 N C -0.452 174.820 175.510 -0.397 0.000 0.974 28 N CA -0.878 51.969 53.050 -0.338 0.000 0.933 28 N CB 0.289 38.700 38.487 -0.127 0.000 1.137 28 N HN 0.393 nan 8.380 nan 0.000 0.498 29 F N 1.647 121.601 119.950 0.007 0.000 2.765 29 F HA 0.359 4.403 4.527 -0.805 0.000 0.302 29 F C 1.917 177.712 175.800 -0.008 0.000 1.111 29 F CA 0.300 58.300 58.000 -0.001 0.000 1.359 29 F CB 0.289 39.286 39.000 -0.004 0.000 1.097 29 F HN 0.731 nan 8.300 nan 0.000 0.577 30 G N 0.144 109.002 108.800 0.097 0.000 2.380 30 G HA2 -0.257 3.224 3.960 -0.799 0.000 0.197 30 G HA3 -0.257 3.224 3.960 -0.799 0.000 0.197 30 G C 0.846 175.751 174.900 0.009 0.000 1.001 30 G CA 0.231 45.361 45.100 0.050 0.000 0.668 30 G HN 0.358 nan 8.290 nan 0.000 0.483 31 D N 1.200 121.615 120.400 0.025 0.000 2.339 31 D HA 0.122 4.283 4.640 -0.799 0.000 0.217 31 D C 1.408 177.672 176.300 -0.060 0.000 1.050 31 D CA 0.821 54.804 54.000 -0.027 0.000 0.856 31 D CB 0.051 40.852 40.800 0.000 0.000 0.922 31 D HN 0.555 nan 8.370 nan 0.000 0.518 32 E N 0.470 120.646 120.200 -0.041 0.000 2.058 32 E HA -0.190 3.680 4.350 -0.799 0.000 0.194 32 E C 1.881 178.347 176.600 -0.223 0.000 0.997 32 E CA 1.076 57.448 56.400 -0.047 0.000 0.801 32 E CB 0.014 29.752 29.700 0.064 0.000 0.746 32 E HN 0.113 nan 8.360 nan 0.000 0.450 33 V N -0.052 119.631 119.914 -0.385 0.000 2.667 33 V HA -0.157 3.483 4.120 -0.799 0.000 0.252 33 V C 2.112 177.916 176.094 -0.482 0.000 1.065 33 V CA 1.217 63.063 62.300 -0.756 0.000 1.083 33 V CB 0.133 31.543 31.823 -0.687 0.000 0.692 33 V HN 0.226 nan 8.190 nan 0.000 0.468 34 V N 0.337 120.061 119.914 -0.316 0.000 2.295 34 V HA -0.273 3.368 4.120 -0.799 0.000 0.246 34 V C 2.516 178.484 176.094 -0.209 0.000 1.049 34 V CA 2.590 64.735 62.300 -0.259 0.000 1.024 34 V CB -0.729 30.985 31.823 -0.181 0.000 0.648 34 V HN 0.554 nan 8.190 nan 0.000 0.447 35 K N -0.177 120.124 120.400 -0.164 0.000 2.025 35 K HA -0.131 3.709 4.320 -0.799 0.000 0.207 35 K C 2.275 178.803 176.600 -0.120 0.000 1.049 35 K CA 1.055 57.274 56.287 -0.112 0.000 0.933 35 K CB -0.242 32.217 32.500 -0.069 0.000 0.714 35 K HN 0.303 nan 8.250 nan 0.000 0.438 36 K N 0.832 121.134 120.400 -0.164 0.000 2.097 36 K HA -0.053 3.787 4.320 -0.799 0.000 0.205 36 K C 1.908 178.427 176.600 -0.135 0.000 1.050 36 K CA 1.109 57.317 56.287 -0.131 0.000 0.938 36 K CB 0.007 32.415 32.500 -0.153 0.000 0.718 36 K HN 0.215 nan 8.250 nan 0.000 0.442 37 L N -0.347 120.743 121.223 -0.221 0.000 2.693 37 L HA 0.217 4.077 4.340 -0.799 0.000 0.235 37 L C 0.594 177.364 176.870 -0.166 0.000 1.127 37 L CA 0.018 54.751 54.840 -0.178 0.000 0.914 37 L CB 0.203 42.115 42.059 -0.244 0.000 1.193 37 L HN 0.256 nan 8.230 nan 0.000 0.502 38 G N 1.758 110.460 108.800 -0.162 0.000 2.295 38 G HA2 -0.262 3.219 3.960 -0.799 0.000 0.287 38 G HA3 -0.262 3.219 3.960 -0.799 0.000 0.287 38 G C -0.003 174.800 174.900 -0.161 0.000 1.055 38 G CA 0.107 45.130 45.100 -0.130 0.000 0.922 38 G HN 0.240 nan 8.290 nan 0.000 0.503 39 L N -0.675 120.403 121.223 -0.242 0.000 2.416 39 L HA 0.425 4.286 4.340 -0.799 0.000 0.262 39 L C 0.881 177.626 176.870 -0.207 0.000 1.093 39 L CA -1.265 53.398 54.840 -0.295 0.000 0.801 39 L CB 0.719 42.448 42.059 -0.549 0.000 1.191 39 L HN 0.206 nan 8.230 nan 0.000 0.459 40 N N 2.558 121.154 118.700 -0.173 0.000 2.431 40 N HA 0.079 4.339 4.740 -0.799 0.000 0.265 40 N C -1.665 173.757 175.510 -0.147 0.000 1.184 40 N CA -1.780 51.206 53.050 -0.106 0.000 0.943 40 N CB 0.959 39.424 38.487 -0.037 0.000 1.080 40 N HN 0.284 nan 8.380 nan 0.000 0.477 41 P HA -0.085 nan 4.420 nan 0.000 0.225 41 P C 0.012 177.217 177.300 -0.158 0.000 1.148 41 P CA 0.905 63.921 63.100 -0.139 0.000 0.779 41 P CB 0.499 32.139 31.700 -0.101 0.000 0.780 42 D N -0.494 119.849 120.400 -0.095 0.000 2.317 42 D HA -0.089 4.072 4.640 -0.799 0.000 0.211 42 D C 1.933 178.124 176.300 -0.182 0.000 0.966 42 D CA 0.791 54.764 54.000 -0.045 0.000 0.876 42 D CB -0.171 40.743 40.800 0.190 0.000 0.927 42 D HN 0.334 nan 8.370 nan 0.000 0.519 43 Q N 0.267 119.857 119.800 -0.350 0.000 2.356 43 Q HA 0.090 3.951 4.340 -0.799 0.000 0.205 43 Q C -0.438 175.500 176.000 -0.104 0.000 0.901 43 Q CA 0.101 55.538 55.803 -0.610 0.000 0.938 43 Q CB 0.864 29.147 28.738 -0.759 0.000 1.081 43 Q HN -0.062 nan 8.270 nan 0.000 0.517 44 V N 1.705 121.512 119.914 -0.178 0.000 2.398 44 V HA 0.320 3.960 4.120 -0.799 0.000 0.286 44 V C -1.026 174.990 176.094 -0.130 0.000 1.026 44 V CA -0.516 61.765 62.300 -0.031 0.000 0.868 44 V CB 0.855 32.583 31.823 -0.158 0.000 0.982 44 V HN 0.127 nan 8.190 nan 0.000 0.443 45 Y N 3.770 124.078 120.300 0.014 0.000 2.393 45 Y HA 0.529 4.558 4.550 -0.867 0.000 0.341 45 Y C 0.511 176.425 175.900 0.023 0.000 0.988 45 Y CA -1.003 57.112 58.100 0.026 0.000 1.078 45 Y CB 1.853 40.340 38.460 0.044 0.000 1.203 45 Y HN 0.576 nan 8.280 nan 0.000 0.453 46 K N 0.522 120.999 120.400 0.129 0.000 2.098 46 K HA 0.656 4.497 4.320 -0.799 0.000 0.258 46 K C -1.012 175.653 176.600 0.109 0.000 0.973 46 K CA -0.804 55.539 56.287 0.094 0.000 0.898 46 K CB 1.383 33.921 32.500 0.063 0.000 1.057 46 K HN 0.443 nan 8.250 nan 0.000 0.447 47 T N 2.952 117.552 114.554 0.077 0.000 2.772 47 T HA 0.377 4.248 4.350 -0.799 0.000 0.288 47 T C -0.535 174.202 174.700 0.061 0.000 0.994 47 T CA -0.719 61.422 62.100 0.068 0.000 0.951 47 T CB 0.271 69.169 68.868 0.050 0.000 0.933 47 T HN 0.387 nan 8.240 nan 0.000 0.447 48 L N 3.869 125.128 121.223 0.059 0.000 2.341 48 L HA 0.577 4.438 4.340 -0.799 0.000 0.278 48 L C -0.805 176.091 176.870 0.044 0.000 1.005 48 L CA -1.132 53.739 54.840 0.053 0.000 0.818 48 L CB 1.628 43.717 42.059 0.050 0.000 1.259 48 L HN 0.337 nan 8.230 nan 0.000 0.418 49 L N 3.854 125.103 121.223 0.043 0.000 2.312 49 L HA 0.560 4.420 4.340 -0.799 0.000 0.281 49 L C -0.053 176.831 176.870 0.023 0.000 1.070 49 L CA -0.204 54.656 54.840 0.034 0.000 0.805 49 L CB 1.807 43.889 42.059 0.039 0.000 1.174 49 L HN 0.378 nan 8.230 nan 0.000 0.434 50 V N 0.484 120.404 119.914 0.010 0.000 2.769 50 V HA 0.969 4.609 4.120 -0.799 0.000 0.312 50 V C -0.141 175.941 176.094 -0.019 0.000 1.061 50 V CA -1.001 61.296 62.300 -0.004 0.000 0.931 50 V CB 1.579 33.394 31.823 -0.013 0.000 1.010 50 V HN 0.827 nan 8.190 nan 0.000 0.433 51 A N 3.236 126.043 122.820 -0.022 0.000 2.290 51 A HA 0.774 4.615 4.320 -0.799 0.000 0.310 51 A C -0.263 177.271 177.584 -0.084 0.000 1.202 51 A CA -0.584 51.434 52.037 -0.032 0.000 0.837 51 A CB 1.001 19.998 19.000 -0.004 0.000 1.139 51 A HN 1.209 nan 8.150 nan 0.000 0.509 52 V N 3.727 123.533 119.914 -0.181 0.000 2.465 52 V HA 0.196 3.836 4.120 -0.799 0.000 0.279 52 V C 0.208 176.197 176.094 -0.174 0.000 1.045 52 V CA -0.558 61.566 62.300 -0.293 0.000 0.938 52 V CB 0.749 32.110 31.823 -0.770 0.000 0.986 52 V HN 1.010 nan 8.190 nan 0.000 0.467 53 N N 3.921 122.561 118.700 -0.101 0.000 2.727 53 N HA -0.219 4.042 4.740 -0.799 0.000 0.249 53 N C 1.141 176.650 175.510 -0.002 0.000 1.048 53 N CA 1.344 54.375 53.050 -0.032 0.000 0.714 53 N CB -1.184 37.303 38.487 -0.000 0.000 0.959 53 N HN 1.502 nan 8.380 nan 0.000 0.544 54 G N -1.362 107.433 108.800 -0.008 0.000 2.168 54 G HA2 -0.343 3.137 3.960 -0.799 0.000 0.263 54 G HA3 -0.343 3.137 3.960 -0.799 0.000 0.263 54 G C -0.118 174.794 174.900 0.020 0.000 0.977 54 G CA 0.752 45.856 45.100 0.006 0.000 0.659 54 G HN 0.701 nan 8.290 nan 0.000 0.533 58 H N 2.263 121.334 119.070 0.001 0.000 2.661 58 H HA 0.424 4.501 4.556 -0.799 0.000 0.290 58 H C -0.947 174.383 175.328 0.002 0.000 1.082 58 H CA -0.517 55.531 56.048 0.001 0.000 1.234 58 H CB 0.340 30.103 29.762 0.001 0.000 1.387 58 H HN -0.051 nan 8.280 nan 0.000 0.476 59 L N 3.965 125.305 121.223 0.194 0.000 2.330 59 L HA 0.782 4.643 4.340 -0.799 0.000 0.271 59 L C -0.304 176.598 176.870 0.054 0.000 1.013 59 L CA -0.878 54.004 54.840 0.070 0.000 0.816 59 L CB 1.906 43.998 42.059 0.055 0.000 1.287 59 L HN 0.608 nan 8.230 nan 0.000 0.435 60 A N 1.383 124.207 122.820 0.006 0.000 2.564 60 A HA 0.891 4.732 4.320 -0.799 0.000 0.288 60 A C -1.403 176.184 177.584 0.006 0.000 1.164 60 A CA -0.545 51.494 52.037 0.002 0.000 0.712 60 A CB 2.052 21.036 19.000 -0.026 0.000 1.303 60 A HN 0.332 nan 8.150 nan 0.000 0.418 61 V N 0.156 120.073 119.914 0.005 0.000 2.604 61 V HA 0.743 4.383 4.120 -0.799 0.000 0.305 61 V C 0.136 176.236 176.094 0.009 0.000 1.043 61 V CA -0.153 62.155 62.300 0.013 0.000 0.888 61 V CB 1.485 33.317 31.823 0.016 0.000 0.995 61 V HN 1.447 nan 8.190 nan 0.000 0.429 62 A N 4.191 127.025 122.820 0.024 0.000 2.343 62 A HA 0.862 4.703 4.320 -0.799 0.000 0.316 62 A C -0.982 176.639 177.584 0.062 0.000 1.104 62 A CA -0.548 51.510 52.037 0.035 0.000 0.768 62 A CB 1.656 20.678 19.000 0.038 0.000 1.213 62 A HN 0.676 nan 8.150 nan 0.000 0.456 63 V N 2.202 122.164 119.914 0.081 0.000 2.378 63 V HA 0.699 4.340 4.120 -0.799 0.000 0.288 63 V C 0.200 176.458 176.094 0.273 0.000 1.016 63 V CA -0.140 62.246 62.300 0.143 0.000 0.840 63 V CB 1.185 33.048 31.823 0.068 0.000 0.994 63 V HN 0.997 nan 8.190 nan 0.000 0.431 64 T N 6.397 121.135 114.554 0.306 0.000 2.900 64 T HA 0.578 4.449 4.350 -0.799 0.000 0.303 64 T C -2.975 171.733 174.700 0.013 0.000 1.142 64 T CA -1.840 60.410 62.100 0.249 0.000 1.007 64 T CB 2.512 71.450 68.868 0.117 0.000 1.156 64 T HN 0.343 nan 8.240 nan 0.000 0.490 65 P HA 0.080 nan 4.420 nan 0.000 0.269 65 P C 1.154 178.313 177.300 -0.234 0.000 1.209 65 P CA -0.283 62.492 63.100 -0.541 0.000 0.776 65 P CB 0.395 31.832 31.700 -0.438 0.000 0.876 66 V N 0.542 120.326 119.914 -0.216 0.000 2.970 66 V HA -0.125 3.516 4.120 -0.799 0.000 0.260 66 V C 1.845 177.885 176.094 -0.091 0.000 1.100 66 V CA 1.679 63.916 62.300 -0.105 0.000 1.122 66 V CB -1.928 29.843 31.823 -0.087 0.000 0.721 66 V HN 0.509 nan 8.190 nan 0.000 0.483 67 A N 0.440 123.190 122.820 -0.116 0.000 2.172 67 A HA 0.461 4.301 4.320 -0.799 0.000 0.216 67 A C 1.338 178.889 177.584 -0.055 0.000 1.154 67 A CA 1.324 53.314 52.037 -0.077 0.000 0.701 67 A CB -0.767 18.190 19.000 -0.071 0.000 0.789 67 A HN 0.917 nan 8.150 nan 0.000 0.465 68 G N -2.160 106.607 108.800 -0.055 0.000 2.911 68 G HA2 0.527 4.008 3.960 -0.799 0.000 0.299 68 G HA3 0.527 4.008 3.960 -0.799 0.000 0.299 68 G C -1.252 173.631 174.900 -0.028 0.000 1.283 68 G CA -0.558 44.521 45.100 -0.036 0.000 0.805 68 G HN 0.185 nan 8.290 nan 0.000 0.548 69 Q N -1.256 118.533 119.800 -0.018 0.000 2.286 69 Q HA 0.715 4.575 4.340 -0.799 0.000 0.250 69 Q C -0.804 175.198 176.000 0.003 0.000 1.021 69 Q CA -0.716 55.080 55.803 -0.012 0.000 0.930 69 Q CB 1.840 30.568 28.738 -0.017 0.000 1.266 69 Q HN 0.426 nan 8.270 nan 0.000 0.491 70 L N 1.226 122.455 121.223 0.009 0.000 2.312 70 L HA 0.326 4.186 4.340 -0.799 0.000 0.281 70 L C -0.893 175.985 176.870 0.013 0.000 1.070 70 L CA -0.045 54.807 54.840 0.019 0.000 0.805 70 L CB 1.162 43.235 42.059 0.024 0.000 1.174 70 L HN 0.523 nan 8.230 nan 0.000 0.434 71 D N 4.486 124.896 120.400 0.018 0.000 2.411 71 D HA 0.121 4.282 4.640 -0.799 0.000 0.225 71 D C 1.109 177.416 176.300 0.012 0.000 1.156 71 D CA -0.065 53.943 54.000 0.013 0.000 0.874 71 D CB 0.702 41.512 40.800 0.016 0.000 1.034 71 D HN 0.617 nan 8.370 nan 0.000 0.502 72 L N 3.263 124.490 121.223 0.007 0.000 2.131 72 L HA -0.169 3.692 4.340 -0.799 0.000 0.210 72 L C 2.346 179.217 176.870 0.001 0.000 1.092 72 L CA 1.008 55.850 54.840 0.003 0.000 0.759 72 L CB -0.151 41.908 42.059 -0.001 0.000 0.903 72 L HN 0.281 nan 8.230 nan 0.000 0.435 73 K N 0.156 120.558 120.400 0.002 0.000 2.097 73 K HA -0.139 3.702 4.320 -0.799 0.000 0.205 73 K C 2.119 178.722 176.600 0.005 0.000 1.050 73 K CA 1.080 57.368 56.287 0.002 0.000 0.938 73 K CB -0.018 32.484 32.500 0.002 0.000 0.718 73 K HN 0.264 nan 8.250 nan 0.000 0.442 74 K N 0.535 120.941 120.400 0.010 0.000 2.097 74 K HA -0.064 3.776 4.320 -0.799 0.000 0.205 74 K C 2.033 178.642 176.600 0.016 0.000 1.050 74 K CA 0.878 57.175 56.287 0.016 0.000 0.938 74 K CB 0.022 32.536 32.500 0.023 0.000 0.718 74 K HN -0.070 nan 8.250 nan 0.000 0.442 75 V N 1.478 121.400 119.914 0.013 0.000 2.295 75 V HA -0.257 3.384 4.120 -0.799 0.000 0.246 75 V C 2.365 178.457 176.094 -0.003 0.000 1.049 75 V CA 2.055 64.361 62.300 0.009 0.000 1.024 75 V CB -0.658 31.169 31.823 0.006 0.000 0.648 75 V HN 0.342 nan 8.190 nan 0.000 0.447 76 A N -0.129 122.687 122.820 -0.008 0.000 1.908 76 A HA -0.299 3.542 4.320 -0.799 0.000 0.218 76 A C 2.343 179.922 177.584 -0.008 0.000 1.181 76 A CA 2.339 54.366 52.037 -0.016 0.000 0.627 76 A CB -0.534 18.456 19.000 -0.016 0.000 0.818 76 A HN 0.539 nan 8.150 nan 0.000 0.445 77 K N -0.363 120.037 120.400 0.000 0.000 2.057 77 K HA -0.095 3.746 4.320 -0.799 0.000 0.207 77 K C 2.067 178.671 176.600 0.007 0.000 1.049 77 K CA 1.273 57.563 56.287 0.005 0.000 0.931 77 K CB -0.323 32.183 32.500 0.009 0.000 0.714 77 K HN 0.373 nan 8.250 nan 0.000 0.440 78 A N 0.760 123.585 122.820 0.009 0.000 1.969 78 A HA -0.048 3.793 4.320 -0.799 0.000 0.218 78 A C 1.907 179.493 177.584 0.003 0.000 1.169 78 A CA 1.017 53.060 52.037 0.011 0.000 0.635 78 A CB -0.294 18.716 19.000 0.017 0.000 0.810 78 A HN 0.328 nan 8.150 nan 0.000 0.445 79 L N -1.457 119.763 121.223 -0.005 0.000 2.558 79 L HA 0.205 4.066 4.340 -0.799 0.000 0.225 79 L C 1.628 178.496 176.870 -0.004 0.000 1.128 79 L CA 0.535 55.370 54.840 -0.009 0.000 0.868 79 L CB -0.059 41.984 42.059 -0.027 0.000 1.006 79 L HN 0.549 nan 8.230 nan 0.000 0.454 80 G N 0.401 109.200 108.800 -0.001 0.000 2.147 80 G HA2 -0.250 3.231 3.960 -0.799 0.000 0.244 80 G HA3 -0.250 3.231 3.960 -0.799 0.000 0.244 80 G C 0.259 175.160 174.900 0.000 0.000 1.005 80 G CA 0.150 45.252 45.100 0.004 0.000 0.713 80 G HN 0.493 nan 8.290 nan 0.000 0.515 81 A N -0.767 122.046 122.820 -0.013 0.000 2.282 81 A HA 0.829 4.669 4.320 -0.799 0.000 0.319 81 A C 1.203 178.778 177.584 -0.016 0.000 1.121 81 A CA 0.427 52.450 52.037 -0.024 0.000 0.836 81 A CB 0.701 19.664 19.000 -0.062 0.000 1.146 81 A HN 0.248 nan 8.150 nan 0.000 0.494 82 K N -0.182 120.209 120.400 -0.013 0.000 2.097 82 K HA -0.059 3.781 4.320 -0.799 0.000 0.205 82 K C -0.042 176.551 176.600 -0.012 0.000 1.050 82 K CA 1.861 58.144 56.287 -0.008 0.000 0.938 82 K CB -0.159 32.340 32.500 -0.002 0.000 0.718 82 K HN 0.745 nan 8.250 nan 0.000 0.442 83 K N -1.414 118.973 120.400 -0.022 0.000 2.625 83 K HA 0.391 4.232 4.320 -0.799 0.000 0.284 83 K C -1.117 175.460 176.600 -0.038 0.000 0.984 83 K CA -1.060 55.214 56.287 -0.022 0.000 0.865 83 K CB 1.602 34.094 32.500 -0.015 0.000 1.468 83 K HN -0.118 nan 8.250 nan 0.000 0.407 84 V N -2.213 117.682 119.914 -0.032 0.000 3.130 84 V HA 0.866 4.507 4.120 -0.799 0.000 0.310 84 V C -1.104 174.976 176.094 -0.023 0.000 1.158 84 V CA -0.461 61.815 62.300 -0.040 0.000 1.029 84 V CB 1.706 33.503 31.823 -0.043 0.000 1.057 84 V HN 1.134 nan 8.190 nan 0.000 0.436 88 D N 1.829 122.244 120.400 0.025 0.000 2.372 88 D HA 0.430 4.590 4.640 -0.799 0.000 0.243 88 D C -2.074 174.244 176.300 0.030 0.000 1.121 88 D CA -0.352 53.663 54.000 0.026 0.000 0.898 88 D CB 0.466 41.279 40.800 0.022 0.000 1.202 88 D HN 0.231 nan 8.370 nan 0.000 0.428 92 A N -0.065 122.772 122.820 0.029 0.000 1.902 92 A HA -0.258 3.582 4.320 -0.799 0.000 0.217 92 A C 1.868 179.475 177.584 0.039 0.000 1.181 92 A CA 2.445 54.504 52.037 0.037 0.000 0.623 92 A CB -0.410 18.617 19.000 0.045 0.000 0.818 92 A HN 0.674 nan 8.150 nan 0.000 0.443 93 Q N -1.154 118.667 119.800 0.036 0.000 2.079 93 Q HA -0.158 3.703 4.340 -0.799 0.000 0.200 93 Q C 2.395 178.398 176.000 0.005 0.000 0.974 93 Q CA 1.463 57.287 55.803 0.035 0.000 0.840 93 Q CB -0.183 28.575 28.738 0.033 0.000 0.898 93 Q HN 0.694 nan 8.270 nan 0.000 0.430 94 R N 0.116 120.616 120.500 0.001 0.000 2.075 94 R HA -0.127 3.734 4.340 -0.799 0.000 0.232 94 R C 2.447 178.730 176.300 -0.029 0.000 1.126 94 R CA 1.576 57.667 56.100 -0.014 0.000 0.963 94 R CB -0.264 30.032 30.300 -0.006 0.000 0.858 94 R HN 0.091 nan 8.270 nan 0.000 0.435 95 S N -0.597 115.092 115.700 -0.017 0.000 2.368 95 S HA -0.124 3.867 4.470 -0.799 0.000 0.224 95 S C 1.917 176.484 174.600 -0.054 0.000 1.029 95 S CA 1.941 60.127 58.200 -0.024 0.000 0.988 95 S CB -0.282 62.918 63.200 -0.000 0.000 0.838 95 S HN 0.705 nan 8.310 nan 0.000 0.462 96 T N -2.749 111.773 114.554 -0.053 0.000 3.014 96 T HA 0.331 4.202 4.350 -0.799 0.000 0.263 96 T C 1.674 176.162 174.700 -0.353 0.000 1.078 96 T CA 1.193 63.220 62.100 -0.123 0.000 1.135 96 T CB -0.456 68.438 68.868 0.044 0.000 0.895 96 T HN 0.980 nan 8.240 nan 0.000 0.480 97 G N 0.342 108.999 108.800 -0.239 0.000 2.159 97 G HA2 -0.207 3.274 3.960 -0.799 0.000 0.256 97 G HA3 -0.207 3.274 3.960 -0.799 0.000 0.256 97 G C -0.158 174.571 174.900 -0.284 0.000 0.977 97 G CA 0.356 45.282 45.100 -0.290 0.000 0.652 97 G HN 0.601 nan 8.290 nan 0.000 0.531 98 Y N -1.016 119.276 120.300 -0.013 0.000 2.675 98 Y HA 0.820 4.897 4.550 -0.789 0.000 0.328 98 Y C 0.783 176.673 175.900 -0.016 0.000 1.092 98 Y CA -1.546 56.543 58.100 -0.018 0.000 1.190 98 Y CB 0.944 39.393 38.460 -0.018 0.000 1.350 98 Y HN 0.088 nan 8.280 nan 0.000 0.525 99 L N 0.618 121.946 121.223 0.175 0.000 2.334 99 L HA 0.504 4.365 4.340 -0.799 0.000 0.273 99 L C -0.664 176.230 176.870 0.040 0.000 1.013 99 L CA -1.246 53.637 54.840 0.072 0.000 0.816 99 L CB 1.776 43.855 42.059 0.033 0.000 1.278 99 L HN 0.237 nan 8.230 nan 0.000 0.431 100 V N 2.333 122.262 119.914 0.025 0.000 2.694 100 V HA 0.127 3.767 4.120 -0.799 0.000 0.306 100 V C 1.179 177.251 176.094 -0.037 0.000 1.054 100 V CA 1.947 64.251 62.300 0.006 0.000 1.161 100 V CB 0.634 32.462 31.823 0.010 0.000 0.916 100 V HN 1.121 nan 8.190 nan 0.000 0.490 101 G N 3.938 112.708 108.800 -0.051 0.000 2.232 101 G HA2 -0.123 3.358 3.960 -0.799 0.000 0.226 101 G HA3 -0.123 3.358 3.960 -0.799 0.000 0.226 101 G C 0.651 175.495 174.900 -0.094 0.000 0.996 101 G CA 0.005 45.052 45.100 -0.089 0.000 0.626 101 G HN 1.676 nan 8.290 nan 0.000 0.509 102 G N 0.012 108.753 108.800 -0.099 0.000 4.921 102 G HA2 0.536 4.016 3.960 -0.799 0.000 0.248 102 G HA3 0.536 4.016 3.960 -0.799 0.000 0.248 102 G C -0.051 174.692 174.900 -0.261 0.000 1.026 102 G CA -0.312 44.688 45.100 -0.166 0.000 0.825 102 G HN 0.507 nan 8.290 nan 0.000 0.538 103 I N 2.030 122.502 120.570 -0.163 0.000 2.322 103 I HA 0.248 3.938 4.170 -0.799 0.000 0.292 103 I C 0.562 176.541 176.117 -0.229 0.000 1.060 103 I CA -0.170 61.036 61.300 -0.156 0.000 1.309 103 I CB 1.539 39.566 38.000 0.046 0.000 1.415 103 I HN 0.153 nan 8.210 nan 0.000 0.492 104 S N 8.305 123.705 115.700 -0.501 0.000 2.616 104 S HA 0.418 4.409 4.470 -0.799 0.000 0.277 104 S C -1.403 173.204 174.600 0.012 0.000 1.234 104 S CA -1.558 56.495 58.200 -0.245 0.000 1.028 104 S CB 1.193 64.187 63.200 -0.344 0.000 0.988 104 S HN 0.434 nan 8.310 nan 0.000 0.522 105 P HA 0.130 nan 4.420 nan 0.000 0.231 105 P C -0.203 177.125 177.300 0.047 0.000 1.168 105 P CA 0.472 63.594 63.100 0.037 0.000 0.779 105 P CB 0.080 31.783 31.700 0.004 0.000 0.844 106 L N -1.044 120.208 121.223 0.048 0.000 2.334 106 L HA 0.588 4.449 4.340 -0.799 0.000 0.275 106 L C 1.363 178.311 176.870 0.130 0.000 1.036 106 L CA -0.106 54.760 54.840 0.043 0.000 0.807 106 L CB 0.851 42.897 42.059 -0.023 0.000 1.231 106 L HN 0.044 nan 8.230 nan 0.000 0.438 107 G N 1.076 109.919 108.800 0.072 0.000 2.153 107 G HA2 -0.263 3.218 3.960 -0.799 0.000 0.252 107 G HA3 -0.263 3.218 3.960 -0.799 0.000 0.252 107 G C 0.237 175.132 174.900 -0.009 0.000 0.994 107 G CA -0.118 45.019 45.100 0.062 0.000 0.698 107 G HN 0.630 nan 8.290 nan 0.000 0.521 108 Q N -0.498 119.303 119.800 0.002 0.000 2.392 108 Q HA 0.303 4.164 4.340 -0.799 0.000 0.262 108 Q C 1.598 177.502 176.000 -0.160 0.000 1.003 108 Q CA 0.455 56.176 55.803 -0.137 0.000 0.888 108 Q CB 0.830 29.559 28.738 -0.014 0.000 1.260 108 Q HN 0.402 nan 8.270 nan 0.000 0.435 109 K N 1.589 121.853 120.400 -0.227 0.000 2.044 109 K HA -0.144 3.697 4.320 -0.799 0.000 0.210 109 K C -0.102 176.444 176.600 -0.089 0.000 1.049 109 K CA 1.337 57.531 56.287 -0.154 0.000 0.927 109 K CB 0.342 32.748 32.500 -0.158 0.000 0.713 109 K HN 0.255 nan 8.250 nan 0.000 0.443 110 K N 1.697 122.054 120.400 -0.072 0.000 2.265 110 K HA 0.229 4.069 4.320 -0.799 0.000 0.267 110 K C -0.791 175.792 176.600 -0.029 0.000 0.994 110 K CA -0.388 55.874 56.287 -0.041 0.000 0.860 110 K CB 1.762 34.245 32.500 -0.029 0.000 1.099 110 K HN 0.113 nan 8.250 nan 0.000 0.448 111 R N 2.778 123.265 120.500 -0.022 0.000 2.298 111 R HA 0.408 4.268 4.340 -0.799 0.000 0.310 111 R C -0.030 176.268 176.300 -0.004 0.000 1.068 111 R CA -0.208 55.884 56.100 -0.013 0.000 0.957 111 R CB 0.488 30.779 30.300 -0.016 0.000 1.003 111 R HN 0.376 nan 8.270 nan 0.000 0.454 112 L N 3.908 125.132 121.223 0.002 0.000 2.323 112 L HA 0.546 4.406 4.340 -0.799 0.000 0.265 112 L C -2.197 174.676 176.870 0.005 0.000 1.012 112 L CA -2.736 52.112 54.840 0.012 0.000 0.820 112 L CB 1.891 43.962 42.059 0.021 0.000 1.334 112 L HN 0.344 nan 8.230 nan 0.000 0.427 113 P HA 0.104 nan 4.420 nan 0.000 0.264 113 P C -1.023 176.268 177.300 -0.015 0.000 1.193 113 P CA 0.138 63.237 63.100 -0.002 0.000 0.763 113 P CB 0.495 32.202 31.700 0.012 0.000 0.810 114 T N 4.218 118.750 114.554 -0.037 0.000 2.824 114 T HA 0.525 4.396 4.350 -0.799 0.000 0.282 114 T C -0.212 174.439 174.700 -0.081 0.000 0.993 114 T CA -0.400 61.669 62.100 -0.052 0.000 0.967 114 T CB 0.704 69.533 68.868 -0.065 0.000 0.960 114 T HN 0.121 nan 8.240 nan 0.000 0.441 115 I N 3.808 124.342 120.570 -0.061 0.000 2.404 115 I HA 0.504 4.195 4.170 -0.799 0.000 0.293 115 I C -0.254 175.829 176.117 -0.058 0.000 0.992 115 I CA -0.925 60.336 61.300 -0.065 0.000 1.149 115 I CB 1.515 39.506 38.000 -0.016 0.000 1.315 115 I HN 0.600 nan 8.210 nan 0.000 0.446 116 I N 3.974 124.480 120.570 -0.107 0.000 2.433 116 I HA 0.202 3.893 4.170 -0.799 0.000 0.292 116 I C 0.025 176.243 176.117 0.169 0.000 1.001 116 I CA -0.810 60.475 61.300 -0.024 0.000 1.119 116 I CB 1.896 39.776 38.000 -0.198 0.000 1.289 116 I HN 0.448 nan 8.210 nan 0.000 0.438 117 D N 4.478 125.025 120.400 0.244 0.000 2.520 117 D HA 0.058 4.219 4.640 -0.799 0.000 0.243 117 D C 1.144 177.648 176.300 0.340 0.000 1.160 117 D CA 0.509 54.681 54.000 0.286 0.000 0.877 117 D CB 1.349 42.356 40.800 0.344 0.000 1.150 117 D HN 0.647 nan 8.370 nan 0.000 0.494 118 A N 5.813 128.794 122.820 0.269 0.000 1.927 118 A HA -0.157 3.684 4.320 -0.799 0.000 0.220 118 A C -0.363 177.259 177.584 0.064 0.000 1.185 118 A CA 1.216 53.371 52.037 0.198 0.000 0.639 118 A CB -1.380 17.690 19.000 0.116 0.000 0.820 118 A HN 0.619 nan 8.150 nan 0.000 0.451 119 P HA -0.058 nan 4.420 nan 0.000 0.226 119 P C 1.437 178.811 177.300 0.122 0.000 1.146 119 P CA 1.267 64.399 63.100 0.054 0.000 0.773 119 P CB -0.091 31.658 31.700 0.081 0.000 0.772 120 A N -0.052 122.927 122.820 0.264 0.000 2.024 120 A HA -0.281 3.560 4.320 -0.799 0.000 0.220 120 A C 2.110 179.756 177.584 0.105 0.000 1.164 120 A CA 1.512 53.731 52.037 0.303 0.000 0.643 120 A CB -1.125 17.902 19.000 0.046 0.000 0.806 120 A HN 0.260 nan 8.150 nan 0.000 0.451 121 Q N -0.669 119.022 119.800 -0.181 0.000 2.291 121 Q HA -0.130 3.731 4.340 -0.799 0.000 0.206 121 Q C 1.103 177.005 176.000 -0.164 0.000 0.976 121 Q CA 1.092 56.707 55.803 -0.315 0.000 0.875 121 Q CB -0.033 28.362 28.738 -0.571 0.000 0.927 121 Q HN 0.574 nan 8.270 nan 0.000 0.450 122 E N -0.310 119.789 120.200 -0.168 0.000 2.489 122 E HA 0.043 3.914 4.350 -0.799 0.000 0.193 122 E C -0.342 176.113 176.600 -0.243 0.000 1.057 122 E CA 0.274 56.539 56.400 -0.226 0.000 0.866 122 E CB 0.198 29.718 29.700 -0.301 0.000 0.916 122 E HN 0.171 nan 8.360 nan 0.000 0.500 123 F N 0.052 120.003 119.950 0.003 0.000 2.399 123 F HA 0.363 4.498 4.527 -0.654 0.000 0.328 123 F C 1.547 177.349 175.800 0.003 0.000 1.084 123 F CA -0.433 57.583 58.000 0.027 0.000 1.053 123 F CB 1.091 40.135 39.000 0.073 0.000 1.209 123 F HN -0.154 nan 8.300 nan 0.000 0.502 124 A N 0.770 123.725 122.820 0.225 0.000 1.930 124 A HA 0.083 3.924 4.320 -0.799 0.000 0.217 124 A C 0.826 178.463 177.584 0.089 0.000 1.175 124 A CA 1.766 53.870 52.037 0.113 0.000 0.627 124 A CB -0.706 18.345 19.000 0.085 0.000 0.815 124 A HN 0.742 nan 8.150 nan 0.000 0.443 125 T N -2.743 111.864 114.554 0.089 0.000 2.864 125 T HA 0.645 4.515 4.350 -0.799 0.000 0.299 125 T C -0.519 174.139 174.700 -0.069 0.000 1.166 125 T CA -0.218 61.872 62.100 -0.017 0.000 1.007 125 T CB 1.403 70.203 68.868 -0.112 0.000 1.219 125 T HN 0.777 nan 8.240 nan 0.000 0.506 126 I N -1.661 118.827 120.570 -0.137 0.000 3.145 126 I HA 0.789 4.479 4.170 -0.799 0.000 0.313 126 I C -1.715 174.296 176.117 -0.176 0.000 1.122 126 I CA -1.908 59.324 61.300 -0.113 0.000 0.987 126 I CB 2.000 39.934 38.000 -0.109 0.000 1.236 126 I HN 0.689 nan 8.210 nan 0.000 0.453 127 Y N 2.552 122.861 120.300 0.015 0.000 2.352 127 Y HA 0.702 5.142 4.550 -0.184 0.000 0.339 127 Y C 0.087 176.031 175.900 0.072 0.000 0.992 127 Y CA -0.804 57.307 58.100 0.018 0.000 1.100 127 Y CB 2.102 40.527 38.460 -0.058 0.000 1.192 127 Y HN 0.537 nan 8.280 nan 0.000 0.458 128 V N -0.848 119.176 119.914 0.183 0.000 3.102 128 V HA 0.633 4.274 4.120 -0.799 0.000 0.312 128 V C -0.110 176.038 176.094 0.090 0.000 1.135 128 V CA -1.168 61.208 62.300 0.125 0.000 1.022 128 V CB 1.656 33.511 31.823 0.053 0.000 1.056 128 V HN 0.695 nan 8.190 nan 0.000 0.436 129 S N 1.029 116.752 115.700 0.039 0.000 2.560 129 S HA 0.363 4.353 4.470 -0.799 0.000 0.284 129 S C 1.292 175.847 174.600 -0.075 0.000 1.327 129 S CA 0.412 58.603 58.200 -0.016 0.000 1.055 129 S CB 0.645 63.793 63.200 -0.086 0.000 0.868 129 S HN 1.728 nan 8.310 nan 0.000 0.506 130 G N 1.716 110.471 108.800 -0.074 0.000 3.042 130 G HA2 0.423 3.903 3.960 -0.799 0.000 0.212 130 G HA3 0.423 3.903 3.960 -0.799 0.000 0.212 130 G C 0.988 175.759 174.900 -0.215 0.000 1.166 130 G CA 0.210 45.246 45.100 -0.106 0.000 0.767 130 G HN 1.712 nan 8.290 nan 0.000 0.546 131 G N -0.138 108.429 108.800 -0.389 0.000 2.179 131 G HA2 -0.168 3.313 3.960 -0.799 0.000 0.220 131 G HA3 -0.168 3.313 3.960 -0.799 0.000 0.220 131 G C 0.145 174.820 174.900 -0.375 0.000 0.990 131 G CA 0.371 45.038 45.100 -0.721 0.000 0.646 131 G HN 1.117 nan 8.290 nan 0.000 0.517 132 K N -0.724 119.534 120.400 -0.237 0.000 2.568 132 K HA 0.707 4.548 4.320 -0.799 0.000 0.273 132 K C -0.315 176.141 176.600 -0.240 0.000 0.951 132 K CA -1.321 54.860 56.287 -0.177 0.000 0.854 132 K CB 1.339 33.774 32.500 -0.108 0.000 1.424 132 K HN -0.002 nan 8.250 nan 0.000 0.427 133 R N 0.487 120.792 120.500 -0.324 0.000 2.585 133 R HA 0.118 3.979 4.340 -0.799 0.000 0.275 133 R C 0.961 176.880 176.300 -0.634 0.000 1.018 133 R CA 1.564 57.331 56.100 -0.554 0.000 1.072 133 R CB 0.017 29.714 30.300 -1.006 0.000 0.953 133 R HN 1.111 nan 8.270 nan 0.000 0.419 134 G N 1.331 109.672 108.800 -0.765 0.000 2.162 134 G HA2 -0.280 3.200 3.960 -0.799 0.000 0.260 134 G HA3 -0.280 3.200 3.960 -0.799 0.000 0.260 134 G C -0.078 174.320 174.900 -0.836 0.000 0.976 134 G CA 0.315 44.713 45.100 -1.171 0.000 0.655 134 G HN 0.499 nan 8.290 nan 0.000 0.533 135 L N 0.861 121.845 121.223 -0.399 0.000 2.446 135 L HA 0.635 4.496 4.340 -0.799 0.000 0.268 135 L C -1.462 175.440 176.870 0.054 0.000 0.975 135 L CA -0.877 53.902 54.840 -0.101 0.000 0.848 135 L CB 1.354 43.362 42.059 -0.085 0.000 1.225 135 L HN 0.011 nan 8.230 nan 0.000 0.410 136 D N 4.902 125.442 120.400 0.234 0.000 2.423 136 D HA 0.601 4.761 4.640 -0.799 0.000 0.235 136 D C -0.625 175.839 176.300 0.273 0.000 1.011 136 D CA -0.178 53.975 54.000 0.256 0.000 0.963 136 D CB 2.977 43.985 40.800 0.347 0.000 1.349 136 D HN 0.352 nan 8.370 nan 0.000 0.508 137 I N 0.635 121.334 120.570 0.216 0.000 2.465 137 I HA 0.197 3.888 4.170 -0.799 0.000 0.291 137 I C -0.028 176.181 176.117 0.153 0.000 1.014 137 I CA -0.681 60.738 61.300 0.197 0.000 1.093 137 I CB 2.203 40.227 38.000 0.040 0.000 1.267 137 I HN 0.164 nan 8.210 nan 0.000 0.431 138 E N 8.189 128.477 120.200 0.147 0.000 2.133 138 E HA 0.708 4.579 4.350 -0.799 0.000 0.274 138 E C -1.524 175.059 176.600 -0.028 0.000 0.930 138 E CA -0.577 55.718 56.400 -0.175 0.000 0.770 138 E CB 1.477 31.002 29.700 -0.293 0.000 1.104 138 E HN 0.623 nan 8.360 nan 0.000 0.403 139 L N 0.816 121.997 121.223 -0.070 0.000 2.671 139 L HA 0.821 4.681 4.340 -0.799 0.000 0.259 139 L C -1.116 175.745 176.870 -0.015 0.000 1.021 139 L CA -1.226 53.620 54.840 0.011 0.000 0.871 139 L CB 1.328 43.424 42.059 0.063 0.000 1.472 139 L HN 0.501 nan 8.230 nan 0.000 0.410 140 A N 0.786 123.618 122.820 0.020 0.000 2.477 140 A HA 0.591 4.431 4.320 -0.799 0.000 0.246 140 A C 1.273 178.883 177.584 0.044 0.000 1.078 140 A CA 0.325 52.380 52.037 0.030 0.000 0.770 140 A CB 0.887 19.910 19.000 0.040 0.000 1.011 140 A HN 1.269 nan 8.150 nan 0.000 0.494 141 A N 2.815 125.670 122.820 0.059 0.000 1.978 141 A HA 0.045 3.885 4.320 -0.799 0.000 0.220 141 A C 2.162 179.895 177.584 0.249 0.000 1.170 141 A CA 2.187 54.299 52.037 0.124 0.000 0.636 141 A CB -0.993 18.098 19.000 0.151 0.000 0.810 141 A HN 1.354 nan 8.150 nan 0.000 0.448 142 G N -0.586 108.326 108.800 0.187 0.000 2.422 142 G HA2 -0.187 3.293 3.960 -0.799 0.000 0.218 142 G HA3 -0.187 3.293 3.960 -0.799 0.000 0.218 142 G C 1.158 176.135 174.900 0.128 0.000 1.140 142 G CA 1.103 46.326 45.100 0.205 0.000 0.775 142 G HN 0.461 nan 8.290 nan 0.000 0.545 143 D N 0.062 120.512 120.400 0.083 0.000 2.123 143 D HA -0.060 4.100 4.640 -0.799 0.000 0.200 143 D C 2.427 178.746 176.300 0.031 0.000 0.976 143 D CA 0.434 54.467 54.000 0.054 0.000 0.831 143 D CB -0.212 40.620 40.800 0.054 0.000 0.974 143 D HN 0.243 nan 8.370 nan 0.000 0.469 144 L N 1.142 122.380 121.223 0.024 0.000 2.012 144 L HA -0.121 3.739 4.340 -0.799 0.000 0.210 144 L C 2.127 178.969 176.870 -0.046 0.000 1.073 144 L CA 1.963 56.793 54.840 -0.017 0.000 0.748 144 L CB -0.692 41.347 42.059 -0.033 0.000 0.891 144 L HN -0.040 nan 8.230 nan 0.000 0.431 145 A N 0.298 123.091 122.820 -0.044 0.000 1.902 145 A HA -0.239 3.602 4.320 -0.799 0.000 0.217 145 A C 2.298 179.837 177.584 -0.076 0.000 1.181 145 A CA 2.002 53.949 52.037 -0.151 0.000 0.623 145 A CB -0.694 18.148 19.000 -0.264 0.000 0.818 145 A HN 0.670 nan 8.150 nan 0.000 0.443 146 K N -0.671 119.725 120.400 -0.008 0.000 2.148 146 K HA -0.030 3.811 4.320 -0.799 0.000 0.204 146 K C 1.583 178.176 176.600 -0.013 0.000 1.050 146 K CA 1.407 57.693 56.287 -0.001 0.000 0.942 146 K CB -0.339 32.176 32.500 0.025 0.000 0.724 146 K HN 0.327 nan 8.250 nan 0.000 0.446 147 I N 1.613 122.174 120.570 -0.015 0.000 2.394 147 I HA -0.141 3.550 4.170 -0.799 0.000 0.251 147 I C 1.974 178.074 176.117 -0.028 0.000 1.136 147 I CA 1.190 62.479 61.300 -0.018 0.000 1.425 147 I CB -0.465 37.523 38.000 -0.019 0.000 1.079 147 I HN 0.243 nan 8.210 nan 0.000 0.425 148 L N -0.258 120.939 121.223 -0.044 0.000 2.640 148 L HA 0.093 3.954 4.340 -0.799 0.000 0.230 148 L C 0.380 177.217 176.870 -0.055 0.000 1.123 148 L CA -0.040 54.770 54.840 -0.049 0.000 0.900 148 L CB -0.151 41.869 42.059 -0.064 0.000 1.146 148 L HN 0.153 nan 8.230 nan 0.000 0.484 149 D N 1.365 121.733 120.400 -0.053 0.000 2.708 149 D HA -0.193 3.968 4.640 -0.799 0.000 0.236 149 D C 0.339 176.591 176.300 -0.081 0.000 1.146 149 D CA 0.730 54.700 54.000 -0.051 0.000 0.662 149 D CB -0.335 40.446 40.800 -0.031 0.000 1.059 149 D HN 0.389 nan 8.370 nan 0.000 0.428 150 A N 0.644 123.381 122.820 -0.138 0.000 2.287 150 A HA 0.620 4.460 4.320 -0.799 0.000 0.273 150 A C 0.452 177.881 177.584 -0.258 0.000 1.091 150 A CA -0.222 51.691 52.037 -0.206 0.000 0.817 150 A CB 0.777 19.600 19.000 -0.295 0.000 1.069 150 A HN 0.240 nan 8.150 nan 0.000 0.492 151 K N 0.084 120.339 120.400 -0.243 0.000 2.221 151 K HA 0.520 4.361 4.320 -0.799 0.000 0.258 151 K C -1.644 174.804 176.600 -0.254 0.000 0.944 151 K CA -0.163 56.016 56.287 -0.179 0.000 0.823 151 K CB 1.487 33.950 32.500 -0.062 0.000 1.113 151 K HN 0.516 nan 8.250 nan 0.000 0.431 152 F N 1.585 121.541 119.950 0.009 0.000 2.394 152 F HA 0.553 4.594 4.527 -0.809 0.000 0.340 152 F C 0.426 176.237 175.800 0.019 0.000 1.105 152 F CA -0.156 57.852 58.000 0.014 0.000 1.124 152 F CB 1.634 40.641 39.000 0.011 0.000 1.145 152 F HN 0.532 nan 8.300 nan 0.000 0.505 153 A N 1.930 124.875 122.820 0.208 0.000 2.608 153 A HA 0.452 4.292 4.320 -0.799 0.000 0.292 153 A C -1.668 175.989 177.584 0.122 0.000 1.066 153 A CA -0.934 51.180 52.037 0.128 0.000 0.676 153 A CB 1.070 20.116 19.000 0.076 0.000 1.277 153 A HN 0.585 nan 8.150 nan 0.000 0.413 154 D N 1.145 121.598 120.400 0.089 0.000 2.342 154 D HA 0.352 4.513 4.640 -0.799 0.000 0.260 154 D C 0.763 177.104 176.300 0.068 0.000 1.278 154 D CA 0.513 54.560 54.000 0.078 0.000 0.910 154 D CB -0.021 40.812 40.800 0.054 0.000 1.079 154 D HN 0.587 nan 8.370 nan 0.000 0.496 155 I N 0.693 121.311 120.570 0.080 0.000 4.557 155 I HA 0.468 4.159 4.170 -0.799 0.000 0.333 155 I C 0.567 176.719 176.117 0.058 0.000 1.332 155 I CA -0.707 60.631 61.300 0.063 0.000 1.240 155 I CB 0.278 38.318 38.000 0.066 0.000 1.312 155 I HN 0.266 nan 8.210 nan 0.000 0.457 156 A N 2.223 125.083 122.820 0.067 0.000 2.351 156 A HA 0.599 4.439 4.320 -0.799 0.000 0.257 156 A C 0.118 177.720 177.584 0.029 0.000 1.087 156 A CA -0.268 51.799 52.037 0.049 0.000 0.798 156 A CB 0.440 19.473 19.000 0.055 0.000 1.033 156 A HN 0.504 nan 8.150 nan 0.000 0.488 157 R N 1.258 121.767 120.500 0.016 0.000 2.467 157 R HA 0.366 4.227 4.340 -0.799 0.000 0.299 157 R C -0.155 176.144 176.300 -0.002 0.000 1.120 157 R CA -0.358 55.746 56.100 0.007 0.000 0.940 157 R CB 0.605 30.907 30.300 0.003 0.000 1.161 157 R HN 0.913 nan 8.270 nan 0.000 0.506 158 R N 0.000 120.499 120.500 -0.002 0.000 2.786 158 R HA 0.000 3.861 4.340 -0.799 0.000 0.208 158 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 158 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535