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 3fz2_1_F DATA FIRST_RESID 2 DATA SEQUENCE SHXKHTELRA AVLDALEKHD TGATFFDGRP AVFDEADFPA VAVYLTGAEY DATA SEQUENCE TGEELDSDTW QAELHIEVFL PAQVPASELD AWXESRIYPV XSDIPALSDL DATA SEQUENCE ITSXVASGYD YRRDDDAGLW SSADLTYVIT YE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.719 174.600 0.198 0.000 1.055 2 S CA 0.000 58.256 58.200 0.093 0.000 1.107 2 S CB 0.000 63.251 63.200 0.085 0.000 0.593 6 H N -0.255 118.704 119.070 -0.184 0.000 2.352 6 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 6 H C 0.842 176.106 175.328 -0.107 0.000 1.097 6 H CA 1.714 57.657 56.048 -0.175 0.000 1.311 6 H CB 0.307 29.994 29.762 -0.126 0.000 1.377 6 H HN 0.168 nan 8.280 nan 0.000 0.504 7 T N 0.563 115.149 114.554 0.053 0.000 2.746 7 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 7 T C 1.735 176.457 174.700 0.037 0.000 1.039 7 T CA 1.298 63.417 62.100 0.032 0.000 1.142 7 T CB -0.117 68.752 68.868 0.002 0.000 0.866 7 T HN 0.483 nan 8.240 nan 0.000 0.444 8 E N 0.738 120.956 120.200 0.030 0.000 2.106 8 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 8 E C 2.212 178.796 176.600 -0.026 0.000 0.984 8 E CA 0.700 57.107 56.400 0.011 0.000 0.806 8 E CB -0.265 29.437 29.700 0.003 0.000 0.750 8 E HN 0.415 nan 8.360 nan 0.000 0.458 9 L N 0.538 121.730 121.223 -0.052 0.000 1.976 9 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 9 L C 2.589 179.420 176.870 -0.065 0.000 1.071 9 L CA 1.368 56.156 54.840 -0.087 0.000 0.746 9 L CB -0.329 41.634 42.059 -0.159 0.000 0.890 9 L HN 0.027 nan 8.230 nan 0.000 0.432 10 R N -0.273 120.202 120.500 -0.042 0.000 2.148 10 R HA -0.089 4.251 4.340 -0.000 0.000 0.227 10 R C 2.311 178.598 176.300 -0.022 0.000 1.103 10 R CA 1.087 57.175 56.100 -0.020 0.000 0.983 10 R CB -0.376 29.931 30.300 0.013 0.000 0.874 10 R HN 0.366 nan 8.270 nan 0.000 0.451 11 A N 1.178 123.986 122.820 -0.020 0.000 1.929 11 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 11 A C 2.351 179.904 177.584 -0.051 0.000 1.176 11 A CA 1.246 53.266 52.037 -0.029 0.000 0.628 11 A CB -0.430 18.565 19.000 -0.007 0.000 0.816 11 A HN 0.343 nan 8.150 nan 0.000 0.444 12 A N -0.359 122.431 122.820 -0.050 0.000 1.908 12 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 12 A C 2.231 179.773 177.584 -0.070 0.000 1.181 12 A CA 1.969 53.971 52.037 -0.058 0.000 0.627 12 A CB -0.893 18.073 19.000 -0.058 0.000 0.818 12 A HN 0.367 nan 8.150 nan 0.000 0.445 13 V N -0.223 119.648 119.914 -0.071 0.000 2.283 13 V HA -0.212 3.908 4.120 -0.000 0.000 0.243 13 V C 2.556 178.594 176.094 -0.094 0.000 1.039 13 V CA 1.824 64.079 62.300 -0.074 0.000 1.016 13 V CB -0.802 30.984 31.823 -0.061 0.000 0.650 13 V HN 0.552 nan 8.190 nan 0.000 0.449 14 L N 0.082 121.244 121.223 -0.102 0.000 2.042 14 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 14 L C 2.337 179.026 176.870 -0.302 0.000 1.076 14 L CA 1.769 56.487 54.840 -0.203 0.000 0.749 14 L CB -0.726 41.248 42.059 -0.143 0.000 0.893 14 L HN 0.361 nan 8.230 nan 0.000 0.432 15 D N -0.134 120.154 120.400 -0.186 0.000 2.117 15 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 15 D C 2.251 178.467 176.300 -0.141 0.000 0.982 15 D CA 1.421 55.323 54.000 -0.163 0.000 0.828 15 D CB -0.194 40.547 40.800 -0.099 0.000 0.967 15 D HN 0.320 nan 8.370 nan 0.000 0.464 16 A N 0.519 123.277 122.820 -0.105 0.000 1.902 16 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 16 A C 2.321 179.884 177.584 -0.035 0.000 1.181 16 A CA 0.994 52.998 52.037 -0.054 0.000 0.623 16 A CB -0.726 18.245 19.000 -0.047 0.000 0.818 16 A HN 0.204 nan 8.150 nan 0.000 0.443 17 L N -1.009 120.150 121.223 -0.106 0.000 2.044 17 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 17 L C 2.740 179.557 176.870 -0.088 0.000 1.075 17 L CA 1.410 56.222 54.840 -0.047 0.000 0.747 17 L CB -0.525 41.519 42.059 -0.026 0.000 0.903 17 L HN 0.404 nan 8.230 nan 0.000 0.435 18 E N 1.011 120.906 120.200 -0.508 0.000 2.153 18 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 18 E C 2.039 178.622 176.600 -0.027 0.000 0.988 18 E CA 1.410 57.583 56.400 -0.378 0.000 0.811 18 E CB 0.140 29.534 29.700 -0.510 0.000 0.746 18 E HN 0.340 nan 8.360 nan 0.000 0.466 19 K N -0.523 119.855 120.400 -0.037 0.000 2.062 19 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 19 K C 2.419 179.056 176.600 0.061 0.000 1.051 19 K CA 0.977 57.271 56.287 0.012 0.000 0.941 19 K CB -0.303 32.193 32.500 -0.007 0.000 0.719 19 K HN 0.204 nan 8.250 nan 0.000 0.440 20 H N 0.842 119.918 119.070 0.010 0.000 2.319 20 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 20 H C -0.493 174.864 175.328 0.048 0.000 1.097 20 H CA 1.854 57.919 56.048 0.028 0.000 1.285 20 H CB 0.223 30.006 29.762 0.036 0.000 1.368 20 H HN 0.341 nan 8.280 nan 0.000 0.495 21 D N 0.203 120.706 120.400 0.171 0.000 2.478 21 D HA 0.102 4.742 4.640 -0.000 0.000 0.240 21 D C -0.720 175.705 176.300 0.209 0.000 1.364 21 D CA -0.462 53.617 54.000 0.132 0.000 0.987 21 D CB 0.965 41.876 40.800 0.184 0.000 1.328 21 D HN -0.048 nan 8.370 nan 0.000 0.584 22 T N 0.449 115.082 114.554 0.133 0.000 2.898 22 T HA 0.514 4.864 4.350 -0.000 0.000 0.301 22 T C 1.471 176.266 174.700 0.158 0.000 1.049 22 T CA 0.898 63.086 62.100 0.147 0.000 1.095 22 T CB 1.123 70.039 68.868 0.080 0.000 0.976 22 T HN 0.838 nan 8.240 nan 0.000 0.539 23 G N 0.326 109.225 108.800 0.165 0.000 2.195 23 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.246 23 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.246 23 G C 0.279 175.251 174.900 0.121 0.000 0.984 23 G CA -0.001 45.175 45.100 0.126 0.000 0.633 23 G HN 1.129 nan 8.290 nan 0.000 0.525 24 A N 0.032 122.956 122.820 0.173 0.000 2.313 24 A HA 0.707 5.027 4.320 -0.000 0.000 0.261 24 A C 0.623 178.002 177.584 -0.341 0.000 1.090 24 A CA 0.957 52.967 52.037 -0.045 0.000 0.807 24 A CB 0.437 19.406 19.000 -0.051 0.000 1.055 24 A HN 0.723 nan 8.150 nan 0.000 0.492 25 T N 1.929 116.181 114.554 -0.503 0.000 2.728 25 T HA 0.519 4.869 4.350 -0.000 0.000 0.296 25 T C -0.862 173.392 174.700 -0.743 0.000 0.940 25 T CA 0.631 62.455 62.100 -0.461 0.000 1.013 25 T CB -0.598 68.165 68.868 -0.176 0.000 0.912 25 T HN 0.330 nan 8.240 nan 0.000 0.484 26 F N 2.301 122.096 119.950 -0.258 0.000 2.561 26 F HA 0.720 5.247 4.527 -0.000 0.000 0.321 26 F C -0.370 175.064 175.800 -0.610 0.000 1.065 26 F CA -1.330 56.539 58.000 -0.218 0.000 0.934 26 F CB 1.616 40.565 39.000 -0.085 0.000 1.215 26 F HN 0.423 nan 8.300 nan 0.000 0.471 27 F N 0.372 120.472 119.950 0.251 0.000 2.561 27 F HA 0.258 4.785 4.527 -0.000 0.000 0.313 27 F C -0.632 175.249 175.800 0.135 0.000 1.126 27 F CA -1.025 57.047 58.000 0.121 0.000 0.918 27 F CB 1.793 40.804 39.000 0.019 0.000 1.199 27 F HN 0.314 nan 8.300 nan 0.000 0.444 28 D N 2.441 122.981 120.400 0.234 0.000 2.499 28 D HA 0.543 5.183 4.640 -0.000 0.000 0.225 28 D C 0.043 176.431 176.300 0.146 0.000 1.124 28 D CA 0.554 54.651 54.000 0.161 0.000 0.938 28 D CB 0.209 41.062 40.800 0.088 0.000 1.014 28 D HN 0.899 nan 8.370 nan 0.000 0.517 29 G N 2.215 111.119 108.800 0.174 0.000 2.428 29 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.681 29 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.681 29 G C -0.946 173.915 174.900 -0.064 0.000 1.340 29 G CA -1.198 43.933 45.100 0.052 0.000 0.915 29 G HN 0.431 nan 8.290 nan 0.000 0.645 30 R N 1.680 121.949 120.500 -0.384 0.000 2.210 30 R HA 0.443 4.783 4.340 -0.000 0.000 0.338 30 R C -1.391 174.657 176.300 -0.420 0.000 1.062 30 R CA -1.129 54.677 56.100 -0.489 0.000 0.902 30 R CB 0.442 30.198 30.300 -0.906 0.000 1.050 30 R HN 0.526 nan 8.270 nan 0.000 0.461 31 P HA 0.169 nan 4.420 nan 0.000 0.276 31 P C -0.671 176.207 177.300 -0.703 0.000 1.252 31 P CA -0.265 62.352 63.100 -0.806 0.000 0.802 31 P CB 1.627 32.435 31.700 -1.488 0.000 1.035 32 A N 0.515 122.994 122.820 -0.568 0.000 2.287 32 A HA 0.377 4.697 4.320 -0.000 0.000 0.214 32 A C 0.450 177.948 177.584 -0.143 0.000 1.228 32 A CA 0.275 52.187 52.037 -0.208 0.000 0.939 32 A CB 0.287 19.238 19.000 -0.083 0.000 0.992 32 A HN 0.341 nan 8.150 nan 0.000 0.502 33 V N 0.264 119.872 119.914 -0.509 0.000 2.789 33 V HA 0.682 4.802 4.120 -0.000 0.000 0.311 33 V C -1.129 174.501 176.094 -0.773 0.000 1.073 33 V CA -0.589 61.513 62.300 -0.329 0.000 0.921 33 V CB 1.622 33.328 31.823 -0.194 0.000 1.009 33 V HN 0.304 nan 8.190 nan 0.000 0.426 34 F N 0.921 120.729 119.950 -0.236 0.000 2.664 34 F HA 0.634 5.160 4.527 -0.000 0.000 0.329 34 F C -0.377 175.219 175.800 -0.340 0.000 1.090 34 F CA -1.030 56.717 58.000 -0.422 0.000 0.978 34 F CB 1.595 40.160 39.000 -0.725 0.000 1.378 34 F HN 0.466 nan 8.300 nan 0.000 0.495 35 D N -0.026 120.251 120.400 -0.205 0.000 2.492 35 D HA 0.430 5.070 4.640 -0.000 0.000 0.248 35 D C 0.820 176.954 176.300 -0.278 0.000 1.101 35 D CA 0.278 54.178 54.000 -0.166 0.000 0.840 35 D CB 1.631 42.371 40.800 -0.101 0.000 1.209 35 D HN 0.666 nan 8.370 nan 0.000 0.524 36 E N 2.950 123.061 120.200 -0.147 0.000 2.170 36 E HA -0.353 3.997 4.350 -0.000 0.000 0.229 36 E C 1.971 178.545 176.600 -0.044 0.000 1.074 36 E CA 2.826 59.205 56.400 -0.035 0.000 0.930 36 E CB -1.305 28.430 29.700 0.059 0.000 0.806 36 E HN 0.692 nan 8.360 nan 0.000 0.478 37 A N 1.518 124.317 122.820 -0.036 0.000 1.903 37 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 37 A C 2.146 179.711 177.584 -0.033 0.000 1.191 37 A CA 2.336 54.365 52.037 -0.014 0.000 0.638 37 A CB -0.718 18.274 19.000 -0.013 0.000 0.823 37 A HN 0.596 nan 8.150 nan 0.000 0.451 38 D N -0.776 119.566 120.400 -0.097 0.000 2.158 38 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 38 D C 0.211 176.480 176.300 -0.052 0.000 0.995 38 D CA 0.610 54.560 54.000 -0.084 0.000 0.846 38 D CB -0.473 40.285 40.800 -0.071 0.000 0.941 38 D HN 0.353 nan 8.370 nan 0.000 0.456 39 F N 2.193 122.115 119.950 -0.047 0.000 2.629 39 F HA 0.062 4.589 4.527 -0.000 0.000 0.377 39 F C -1.298 174.366 175.800 -0.226 0.000 1.101 39 F CA -2.109 55.798 58.000 -0.155 0.000 1.301 39 F CB -0.557 38.356 39.000 -0.145 0.000 1.062 39 F HN -0.096 nan 8.300 nan 0.000 0.583 40 P HA 0.352 nan 4.420 nan 0.000 0.281 40 P C -1.250 175.950 177.300 -0.167 0.000 1.252 40 P CA -0.350 62.545 63.100 -0.342 0.000 0.778 40 P CB 1.247 32.234 31.700 -1.188 0.000 0.895 41 A N 3.637 126.512 122.820 0.093 0.000 2.305 41 A HA 0.582 4.902 4.320 -0.000 0.000 0.322 41 A C -0.449 177.287 177.584 0.252 0.000 1.187 41 A CA -0.627 51.528 52.037 0.197 0.000 0.825 41 A CB 0.959 20.209 19.000 0.417 0.000 1.164 41 A HN 0.382 nan 8.150 nan 0.000 0.498 42 V N 1.414 121.454 119.914 0.211 0.000 2.540 42 V HA 0.708 4.827 4.120 -0.000 0.000 0.302 42 V C 0.264 176.655 176.094 0.495 0.000 1.035 42 V CA -0.222 62.274 62.300 0.327 0.000 0.873 42 V CB 1.488 33.482 31.823 0.284 0.000 0.992 42 V HN 1.232 nan 8.190 nan 0.000 0.428 43 A N 4.466 127.605 122.820 0.532 0.000 2.355 43 A HA 0.886 5.206 4.320 -0.000 0.000 0.317 43 A C -1.043 176.795 177.584 0.423 0.000 1.094 43 A CA -0.566 51.794 52.037 0.538 0.000 0.764 43 A CB 1.786 21.150 19.000 0.607 0.000 1.230 43 A HN 0.654 nan 8.150 nan 0.000 0.448 44 V N 3.770 123.896 119.914 0.352 0.000 2.407 44 V HA 0.638 4.758 4.120 -0.000 0.000 0.291 44 V C -0.898 175.339 176.094 0.238 0.000 1.018 44 V CA -0.261 62.155 62.300 0.194 0.000 0.842 44 V CB 0.487 32.384 31.823 0.124 0.000 0.996 44 V HN 0.945 nan 8.190 nan 0.000 0.426 45 Y N 3.456 123.809 120.300 0.087 0.000 2.670 45 Y HA 0.851 5.401 4.550 -0.000 0.000 0.334 45 Y C -1.518 174.401 175.900 0.032 0.000 1.185 45 Y CA -1.636 56.477 58.100 0.022 0.000 1.053 45 Y CB 1.533 39.976 38.460 -0.027 0.000 1.298 45 Y HN 0.363 nan 8.280 nan 0.000 0.459 46 L N 2.140 123.467 121.223 0.174 0.000 2.342 46 L HA 0.848 5.188 4.340 -0.000 0.000 0.271 46 L C -0.430 176.545 176.870 0.174 0.000 1.008 46 L CA -0.765 54.135 54.840 0.100 0.000 0.818 46 L CB 2.475 44.461 42.059 -0.121 0.000 1.296 46 L HN 1.005 nan 8.230 nan 0.000 0.427 47 T N -2.616 112.066 114.554 0.214 0.000 2.896 47 T HA 0.576 4.926 4.350 -0.000 0.000 0.297 47 T C 0.634 175.457 174.700 0.205 0.000 1.108 47 T CA -0.070 62.154 62.100 0.207 0.000 1.004 47 T CB 1.827 70.851 68.868 0.261 0.000 1.159 47 T HN 0.940 nan 8.240 nan 0.000 0.499 48 G N 0.566 109.475 108.800 0.182 0.000 2.186 48 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.266 48 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.266 48 G C 0.532 175.564 174.900 0.220 0.000 0.982 48 G CA 0.220 45.425 45.100 0.175 0.000 0.670 48 G HN 1.760 nan 8.290 nan 0.000 0.533 49 A N 0.238 123.232 122.820 0.290 0.000 2.566 49 A HA 0.503 4.823 4.320 -0.000 0.000 0.245 49 A C 0.653 178.561 177.584 0.539 0.000 1.056 49 A CA 1.292 53.621 52.037 0.487 0.000 0.757 49 A CB -0.010 19.326 19.000 0.560 0.000 0.979 49 A HN 1.430 nan 8.150 nan 0.000 0.508 50 E N 1.725 122.152 120.200 0.379 0.000 2.413 50 E HA 0.452 4.802 4.350 -0.000 0.000 0.277 50 E C -1.435 174.627 176.600 -0.896 0.000 0.958 50 E CA -0.900 55.396 56.400 -0.174 0.000 0.779 50 E CB 0.861 30.500 29.700 -0.102 0.000 1.278 50 E HN 0.560 nan 8.360 nan 0.000 0.456 51 Y N 1.694 121.011 120.300 -1.640 0.000 2.365 51 Y HA 0.310 4.860 4.550 -0.000 0.000 0.340 51 Y C 0.344 175.822 175.900 -0.703 0.000 1.016 51 Y CA 0.355 57.463 58.100 -1.654 0.000 1.196 51 Y CB 1.382 39.058 38.460 -1.308 0.000 1.167 51 Y HN 0.689 nan 8.280 nan 0.000 0.509 52 T N 0.753 114.646 114.554 -1.101 0.000 3.252 52 T HA 0.267 4.617 4.350 -0.000 0.000 0.286 52 T C 1.023 175.241 174.700 -0.803 0.000 1.013 52 T CA 0.130 61.771 62.100 -0.764 0.000 0.914 52 T CB -0.101 68.521 68.868 -0.409 0.000 1.131 52 T HN 0.766 nan 8.240 nan 0.000 0.529 53 G N 0.828 108.789 108.800 -1.399 0.000 3.233 53 G HA2 0.163 4.123 3.960 -0.000 0.000 0.234 53 G HA3 0.163 4.123 3.960 -0.000 0.000 0.234 53 G C 0.936 175.658 174.900 -0.298 0.000 1.137 53 G CA 0.099 44.792 45.100 -0.678 0.000 0.763 53 G HN 0.588 nan 8.290 nan 0.000 0.549 54 E N 0.716 120.763 120.200 -0.255 0.000 2.028 54 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 54 E C 2.306 178.896 176.600 -0.016 0.000 0.984 54 E CA 1.304 57.726 56.400 0.037 0.000 0.800 54 E CB -0.071 29.698 29.700 0.115 0.000 0.758 54 E HN 0.349 nan 8.360 nan 0.000 0.448 55 E N 0.756 120.918 120.200 -0.063 0.000 2.510 55 E HA -0.057 4.293 4.350 -0.000 0.000 0.202 55 E C 1.489 178.065 176.600 -0.041 0.000 1.072 55 E CA 1.227 57.599 56.400 -0.046 0.000 0.883 55 E CB -0.513 29.152 29.700 -0.059 0.000 0.818 55 E HN 0.413 nan 8.360 nan 0.000 0.548 56 L N -1.928 119.269 121.223 -0.044 0.000 3.902 56 L HA 0.218 4.558 4.340 -0.000 0.000 0.375 56 L C -0.470 176.391 176.870 -0.015 0.000 1.252 56 L CA 0.375 55.196 54.840 -0.032 0.000 1.221 56 L CB 0.786 42.817 42.059 -0.048 0.000 1.484 56 L HN 0.109 nan 8.230 nan 0.000 0.620 57 D N 0.989 121.391 120.400 0.004 0.000 3.082 57 D HA -0.194 4.446 4.640 -0.000 0.000 0.234 57 D C -0.485 175.839 176.300 0.040 0.000 1.159 57 D CA 1.335 55.359 54.000 0.040 0.000 0.875 57 D CB -0.487 40.333 40.800 0.034 0.000 0.946 57 D HN 0.412 nan 8.370 nan 0.000 0.411 58 S N 0.316 116.040 115.700 0.039 0.000 2.704 58 S HA 0.520 4.990 4.470 -0.000 0.000 0.296 58 S C -0.115 174.561 174.600 0.127 0.000 1.138 58 S CA -0.692 57.529 58.200 0.036 0.000 0.875 58 S CB 1.400 64.577 63.200 -0.038 0.000 1.151 58 S HN 0.149 nan 8.310 nan 0.000 0.500 59 D N 1.584 122.066 120.400 0.137 0.000 2.368 59 D HA 0.212 4.852 4.640 -0.000 0.000 0.218 59 D C 0.545 176.995 176.300 0.250 0.000 1.112 59 D CA 0.272 54.428 54.000 0.260 0.000 0.834 59 D CB -0.016 40.897 40.800 0.189 0.000 0.953 59 D HN 0.763 nan 8.370 nan 0.000 0.505 60 T N -0.001 114.579 114.554 0.044 0.000 2.916 60 T HA 0.238 4.588 4.350 -0.000 0.000 0.303 60 T C -0.326 174.280 174.700 -0.156 0.000 1.025 60 T CA 0.244 62.315 62.100 -0.049 0.000 1.142 60 T CB 0.419 69.212 68.868 -0.125 0.000 0.947 60 T HN -0.066 nan 8.240 nan 0.000 0.544 61 W N 0.476 121.561 121.300 -0.358 0.000 2.820 61 W HA 0.631 5.291 4.660 -0.000 0.000 0.350 61 W C 0.085 176.294 176.519 -0.517 0.000 1.116 61 W CA -0.393 56.690 57.345 -0.437 0.000 1.146 61 W CB 1.987 31.072 29.460 -0.625 0.000 1.433 61 W HN 0.804 nan 8.180 nan 0.000 0.561 62 Q N 1.446 121.215 119.800 -0.052 0.000 2.315 62 Q HA 0.737 5.077 4.340 -0.000 0.000 0.273 62 Q C -1.507 174.642 176.000 0.249 0.000 1.053 62 Q CA -0.608 55.224 55.803 0.048 0.000 0.817 62 Q CB 2.193 30.927 28.738 -0.006 0.000 1.326 62 Q HN 0.577 nan 8.270 nan 0.000 0.423 63 A N 2.711 125.730 122.820 0.331 0.000 2.606 63 A HA 0.526 4.846 4.320 -0.000 0.000 0.293 63 A C -1.738 175.971 177.584 0.207 0.000 1.082 63 A CA -0.687 51.533 52.037 0.306 0.000 0.685 63 A CB 1.981 21.213 19.000 0.387 0.000 1.284 63 A HN 0.761 nan 8.150 nan 0.000 0.408 64 E N 0.488 120.789 120.200 0.169 0.000 2.146 64 E HA 0.469 4.819 4.350 -0.000 0.000 0.282 64 E C -1.294 175.377 176.600 0.119 0.000 0.989 64 E CA -0.533 55.926 56.400 0.100 0.000 0.799 64 E CB 0.956 30.713 29.700 0.094 0.000 1.088 64 E HN 0.561 nan 8.360 nan 0.000 0.397 65 L N 6.256 127.505 121.223 0.044 0.000 2.264 65 L HA 0.305 4.645 4.340 -0.000 0.000 0.289 65 L C -1.214 175.618 176.870 -0.064 0.000 1.044 65 L CA -0.194 54.668 54.840 0.037 0.000 0.807 65 L CB 0.781 42.865 42.059 0.042 0.000 1.192 65 L HN 0.612 nan 8.230 nan 0.000 0.425 66 H N 5.806 124.679 119.070 -0.330 0.000 2.492 66 H HA 0.526 5.082 4.556 -0.000 0.000 0.345 66 H C -1.041 174.061 175.328 -0.377 0.000 1.136 66 H CA -0.743 55.009 56.048 -0.493 0.000 1.202 66 H CB 2.221 31.281 29.762 -1.169 0.000 1.524 66 H HN 0.452 nan 8.280 nan 0.000 0.506 67 I N 2.251 122.759 120.570 -0.103 0.000 2.493 67 I HA 0.091 4.261 4.170 -0.000 0.000 0.279 67 I C -0.163 175.922 176.117 -0.053 0.000 1.045 67 I CA -0.079 61.209 61.300 -0.020 0.000 1.106 67 I CB 1.834 39.844 38.000 0.017 0.000 1.216 67 I HN 0.542 nan 8.210 nan 0.000 0.459 68 E N 5.187 125.400 120.200 0.021 0.000 2.171 68 E HA 0.717 5.067 4.350 -0.000 0.000 0.271 68 E C -1.384 175.139 176.600 -0.128 0.000 0.916 68 E CA -0.714 55.619 56.400 -0.113 0.000 0.774 68 E CB 1.759 31.422 29.700 -0.061 0.000 1.128 68 E HN 0.331 nan 8.360 nan 0.000 0.403 69 V N 4.896 124.627 119.914 -0.304 0.000 2.435 69 V HA 0.428 4.548 4.120 -0.000 0.000 0.290 69 V C -0.656 175.141 176.094 -0.494 0.000 1.030 69 V CA -0.569 61.609 62.300 -0.203 0.000 0.881 69 V CB 0.702 32.481 31.823 -0.074 0.000 0.983 69 V HN 0.541 nan 8.190 nan 0.000 0.445 70 F N 4.564 124.350 119.950 -0.273 0.000 2.492 70 F HA 0.825 5.352 4.527 -0.000 0.000 0.327 70 F C 0.057 175.462 175.800 -0.657 0.000 1.079 70 F CA -0.677 57.037 58.000 -0.476 0.000 0.967 70 F CB 1.586 40.104 39.000 -0.803 0.000 1.169 70 F HN 0.196 nan 8.300 nan 0.000 0.472 71 L N 1.353 122.124 121.223 -0.752 0.000 2.630 71 L HA 0.495 4.835 4.340 -0.000 0.000 0.258 71 L C -2.662 173.530 176.870 -1.130 0.000 1.072 71 L CA -2.363 51.810 54.840 -1.112 0.000 0.885 71 L CB 2.797 44.558 42.059 -0.496 0.000 1.502 71 L HN 0.278 nan 8.230 nan 0.000 0.406 72 P HA -0.041 nan 4.420 nan 0.000 0.269 72 P C -0.091 177.115 177.300 -0.156 0.000 1.211 72 P CA 0.270 63.167 63.100 -0.338 0.000 0.781 72 P CB 0.580 32.198 31.700 -0.136 0.000 0.877 73 A N 1.671 124.471 122.820 -0.033 0.000 2.067 73 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 73 A C 2.076 179.637 177.584 -0.039 0.000 1.158 73 A CA 2.167 54.186 52.037 -0.029 0.000 0.661 73 A CB -1.409 17.567 19.000 -0.040 0.000 0.801 73 A HN 0.588 nan 8.150 nan 0.000 0.452 74 Q N -0.499 119.279 119.800 -0.037 0.000 2.247 74 Q HA 0.518 4.858 4.340 -0.000 0.000 0.211 74 Q C 0.747 176.728 176.000 -0.032 0.000 0.861 74 Q CA 0.440 56.224 55.803 -0.031 0.000 0.949 74 Q CB -1.243 27.482 28.738 -0.021 0.000 1.115 74 Q HN 1.107 nan 8.270 nan 0.000 0.507 75 V N -0.186 119.702 119.914 -0.044 0.000 2.901 75 V HA 0.342 4.462 4.120 -0.000 0.000 0.307 75 V C -2.080 174.000 176.094 -0.022 0.000 1.084 75 V CA -1.677 60.602 62.300 -0.035 0.000 1.184 75 V CB 0.350 32.140 31.823 -0.056 0.000 0.941 75 V HN 0.412 nan 8.190 nan 0.000 0.493 76 P HA 0.220 nan 4.420 nan 0.000 0.271 76 P C 0.683 177.981 177.300 -0.003 0.000 1.216 76 P CA 0.267 63.357 63.100 -0.015 0.000 0.776 76 P CB 1.409 33.105 31.700 -0.007 0.000 0.881 77 A N 3.202 126.002 122.820 -0.034 0.000 2.032 77 A HA -0.183 4.137 4.320 -0.000 0.000 0.221 77 A C 2.299 179.933 177.584 0.083 0.000 1.165 77 A CA 2.003 54.030 52.037 -0.017 0.000 0.645 77 A CB -1.421 17.423 19.000 -0.260 0.000 0.807 77 A HN 0.591 nan 8.150 nan 0.000 0.453 78 S N -1.068 114.660 115.700 0.048 0.000 2.447 78 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 78 S C 1.800 176.470 174.600 0.118 0.000 1.006 78 S CA 1.216 59.467 58.200 0.084 0.000 0.957 78 S CB -0.158 63.069 63.200 0.045 0.000 0.773 78 S HN 0.772 nan 8.310 nan 0.000 0.507 79 E N 0.914 121.175 120.200 0.102 0.000 2.106 79 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 79 E C 1.818 178.523 176.600 0.175 0.000 0.984 79 E CA 0.730 57.203 56.400 0.122 0.000 0.806 79 E CB -0.058 29.683 29.700 0.068 0.000 0.750 79 E HN 0.434 nan 8.360 nan 0.000 0.458 80 L N 0.877 122.200 121.223 0.165 0.000 2.056 80 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 80 L C 2.047 179.093 176.870 0.292 0.000 1.078 80 L CA 0.966 55.921 54.840 0.192 0.000 0.749 80 L CB -0.318 41.849 42.059 0.180 0.000 0.901 80 L HN 0.106 nan 8.230 nan 0.000 0.433 81 D N 0.308 120.900 120.400 0.321 0.000 2.178 81 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 81 D C 2.212 178.663 176.300 0.253 0.000 0.980 81 D CA 1.433 55.626 54.000 0.322 0.000 0.842 81 D CB 0.003 40.950 40.800 0.246 0.000 0.948 81 D HN 0.324 nan 8.370 nan 0.000 0.472 82 A N 0.719 123.674 122.820 0.224 0.000 1.902 82 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 82 A C 1.343 179.042 177.584 0.191 0.000 1.181 82 A CA 0.523 52.667 52.037 0.178 0.000 0.623 82 A CB -0.612 18.490 19.000 0.170 0.000 0.818 82 A HN 0.275 nan 8.150 nan 0.000 0.443 86 S N -0.659 115.034 115.700 -0.013 0.000 2.540 86 S HA 0.387 4.857 4.470 -0.000 0.000 0.218 86 S C 1.472 176.011 174.600 -0.102 0.000 0.977 86 S CA -0.024 58.136 58.200 -0.066 0.000 0.918 86 S CB 0.637 63.757 63.200 -0.133 0.000 0.806 86 S HN 0.096 nan 8.310 nan 0.000 0.496 87 R N 0.210 120.613 120.500 -0.162 0.000 2.493 87 R HA 0.507 4.847 4.340 -0.000 0.000 0.177 87 R C 1.747 177.915 176.300 -0.220 0.000 0.861 87 R CA 0.500 56.464 56.100 -0.226 0.000 1.083 87 R CB -0.474 29.704 30.300 -0.204 0.000 1.328 87 R HN 0.243 nan 8.270 nan 0.000 0.615 88 I N -0.031 120.514 120.570 -0.042 0.000 2.206 88 I HA -0.108 4.062 4.170 -0.000 0.000 0.239 88 I C 1.809 177.883 176.117 -0.071 0.000 1.078 88 I CA 1.583 62.856 61.300 -0.045 0.000 1.367 88 I CB -1.191 36.791 38.000 -0.029 0.000 1.078 88 I HN 0.098 nan 8.210 nan 0.000 0.413 89 Y N 1.313 121.618 120.300 0.009 0.000 2.165 89 Y HA -0.141 4.409 4.550 -0.000 0.000 0.286 89 Y C 0.053 175.940 175.900 -0.021 0.000 1.155 89 Y CA 1.844 59.958 58.100 0.022 0.000 1.164 89 Y CB -2.179 36.297 38.460 0.027 0.000 0.978 89 Y HN 0.211 nan 8.280 nan 0.000 0.513 90 P HA -0.133 nan 4.420 nan 0.000 0.216 90 P C 0.566 177.851 177.300 -0.026 0.000 1.150 90 P CA 1.164 64.277 63.100 0.021 0.000 0.837 90 P CB 0.063 31.755 31.700 -0.014 0.000 0.786 94 D N 0.822 121.220 120.400 -0.003 0.000 2.319 94 D HA 0.413 5.053 4.640 -0.000 0.000 0.237 94 D C -1.496 174.791 176.300 -0.023 0.000 1.353 94 D CA -0.071 53.923 54.000 -0.011 0.000 0.992 94 D CB 1.030 41.833 40.800 0.005 0.000 1.368 94 D HN 0.476 nan 8.370 nan 0.000 0.564 95 I N 5.014 125.558 120.570 -0.044 0.000 2.537 95 I HA 0.203 4.373 4.170 -0.000 0.000 0.276 95 I C -1.697 174.394 176.117 -0.044 0.000 1.063 95 I CA -2.029 59.242 61.300 -0.049 0.000 1.144 95 I CB 1.957 39.912 38.000 -0.075 0.000 1.252 95 I HN 0.018 nan 8.210 nan 0.000 0.480 96 P HA -0.186 nan 4.420 nan 0.000 0.215 96 P C 1.677 178.961 177.300 -0.027 0.000 1.157 96 P CA 1.240 64.326 63.100 -0.024 0.000 0.868 96 P CB 0.393 32.083 31.700 -0.016 0.000 0.788 97 A N -0.712 122.089 122.820 -0.031 0.000 1.940 97 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 97 A C 2.128 179.689 177.584 -0.039 0.000 1.176 97 A CA 1.669 53.686 52.037 -0.033 0.000 0.631 97 A CB -1.604 17.373 19.000 -0.037 0.000 0.814 97 A HN 0.188 nan 8.150 nan 0.000 0.446 98 L N -0.502 120.690 121.223 -0.051 0.000 2.072 98 L HA -0.026 4.314 4.340 -0.000 0.000 0.205 98 L C 2.531 179.372 176.870 -0.048 0.000 1.079 98 L CA 2.545 57.347 54.840 -0.063 0.000 0.752 98 L CB -0.906 41.096 42.059 -0.095 0.000 0.906 98 L HN 0.324 nan 8.230 nan 0.000 0.436 99 S N -0.469 115.206 115.700 -0.042 0.000 2.359 99 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 99 S C 1.675 176.270 174.600 -0.007 0.000 1.035 99 S CA 1.698 59.883 58.200 -0.025 0.000 1.018 99 S CB -0.577 62.610 63.200 -0.022 0.000 0.876 99 S HN 0.636 nan 8.310 nan 0.000 0.448 100 D N 0.811 121.206 120.400 -0.009 0.000 2.309 100 D HA -0.040 4.600 4.640 -0.000 0.000 0.212 100 D C 1.598 177.903 176.300 0.008 0.000 0.968 100 D CA 0.772 54.771 54.000 -0.000 0.000 0.882 100 D CB -0.141 40.656 40.800 -0.006 0.000 0.918 100 D HN 0.436 nan 8.370 nan 0.000 0.503 101 L N 0.365 121.590 121.223 0.002 0.000 2.529 101 L HA 0.203 4.543 4.340 -0.000 0.000 0.223 101 L C 1.301 178.199 176.870 0.047 0.000 1.113 101 L CA 0.063 54.910 54.840 0.012 0.000 0.861 101 L CB 0.086 42.135 42.059 -0.018 0.000 1.012 101 L HN 0.013 nan 8.230 nan 0.000 0.461 102 I N -4.962 115.641 120.570 0.054 0.000 3.264 102 I HA 0.408 4.578 4.170 -0.000 0.000 0.309 102 I C 0.979 177.156 176.117 0.099 0.000 1.099 102 I CA -0.490 60.879 61.300 0.114 0.000 0.989 102 I CB 1.772 39.833 38.000 0.102 0.000 1.250 102 I HN -0.103 nan 8.210 nan 0.000 0.478 103 T N -1.897 112.729 114.554 0.121 0.000 2.990 103 T HA 0.331 4.681 4.350 -0.000 0.000 0.249 103 T C 0.607 175.346 174.700 0.065 0.000 1.039 103 T CA 0.492 62.641 62.100 0.081 0.000 1.036 103 T CB -0.341 68.574 68.868 0.078 0.000 0.994 103 T HN 0.980 nan 8.240 nan 0.000 0.489 107 A N 3.539 126.452 122.820 0.156 0.000 2.466 107 A HA 0.656 4.976 4.320 -0.000 0.000 0.238 107 A C 1.123 178.655 177.584 -0.086 0.000 1.074 107 A CA 0.970 52.974 52.037 -0.055 0.000 0.774 107 A CB 0.996 19.967 19.000 -0.048 0.000 1.015 107 A HN 1.770 nan 8.150 nan 0.000 0.498 108 S N 0.414 115.996 115.700 -0.197 0.000 3.313 108 S HA 0.533 5.003 4.470 -0.000 0.000 0.247 108 S C 0.629 175.162 174.600 -0.112 0.000 1.058 108 S CA 0.906 59.033 58.200 -0.122 0.000 0.794 108 S CB 0.061 63.189 63.200 -0.119 0.000 0.842 108 S HN 1.831 nan 8.310 nan 0.000 0.526 109 G N -0.362 108.341 108.800 -0.161 0.000 2.660 109 G HA2 0.564 4.524 3.960 -0.000 0.000 0.290 109 G HA3 0.564 4.524 3.960 -0.000 0.000 0.290 109 G C -2.391 172.464 174.900 -0.075 0.000 1.432 109 G CA -0.481 44.565 45.100 -0.089 0.000 0.807 109 G HN 0.289 nan 8.290 nan 0.000 0.485 110 Y N 1.182 121.386 120.300 -0.160 0.000 2.344 110 Y HA 0.427 4.977 4.550 -0.000 0.000 0.328 110 Y C -1.064 174.695 175.900 -0.235 0.000 1.067 110 Y CA -0.761 57.214 58.100 -0.207 0.000 1.247 110 Y CB 1.387 39.755 38.460 -0.153 0.000 1.113 110 Y HN 0.439 nan 8.280 nan 0.000 0.465 111 D N 4.277 124.449 120.400 -0.380 0.000 2.252 111 D HA 0.224 4.864 4.640 -0.000 0.000 0.245 111 D C -1.296 174.740 176.300 -0.441 0.000 1.009 111 D CA -0.360 53.489 54.000 -0.252 0.000 0.870 111 D CB 1.911 42.651 40.800 -0.101 0.000 1.251 111 D HN 0.451 nan 8.370 nan 0.000 0.460 112 Y N 0.968 121.262 120.300 -0.010 0.000 2.342 112 Y HA 0.377 4.927 4.550 -0.000 0.000 0.338 112 Y C 0.631 176.539 175.900 0.014 0.000 0.965 112 Y CA -0.519 57.577 58.100 -0.006 0.000 1.159 112 Y CB 1.236 39.719 38.460 0.039 0.000 1.157 112 Y HN -0.030 nan 8.280 nan 0.000 0.486 113 R N 2.905 123.486 120.500 0.135 0.000 2.854 113 R HA 0.723 5.063 4.340 -0.000 0.000 0.271 113 R C -0.616 175.809 176.300 0.207 0.000 0.994 113 R CA -1.276 54.922 56.100 0.163 0.000 0.945 113 R CB 2.527 32.938 30.300 0.185 0.000 1.194 113 R HN 0.688 nan 8.270 nan 0.000 0.476 114 R N -0.388 120.148 120.500 0.061 0.000 2.922 114 R HA 0.401 4.741 4.340 -0.000 0.000 0.256 114 R C -1.119 174.714 176.300 -0.779 0.000 1.138 114 R CA -0.989 54.970 56.100 -0.235 0.000 0.995 114 R CB 0.662 30.857 30.300 -0.175 0.000 1.226 114 R HN 0.355 nan 8.270 nan 0.000 0.481 115 D N 0.180 119.833 120.400 -1.246 0.000 2.352 115 D HA 0.137 4.777 4.640 -0.000 0.000 0.245 115 D C 0.469 176.467 176.300 -0.504 0.000 1.224 115 D CA 0.481 53.716 54.000 -1.276 0.000 0.879 115 D CB 1.062 41.038 40.800 -1.372 0.000 1.057 115 D HN 0.631 nan 8.370 nan 0.000 0.491 116 D N 2.290 122.517 120.400 -0.289 0.000 2.137 116 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 116 D C 1.570 177.807 176.300 -0.104 0.000 0.970 116 D CA 1.372 55.286 54.000 -0.143 0.000 0.837 116 D CB -0.738 40.024 40.800 -0.063 0.000 0.981 116 D HN 0.579 nan 8.370 nan 0.000 0.475 117 D N -0.832 119.519 120.400 -0.082 0.000 2.224 117 D HA 0.429 5.069 4.640 -0.000 0.000 0.205 117 D C 2.043 178.309 176.300 -0.057 0.000 0.965 117 D CA 2.083 56.054 54.000 -0.047 0.000 0.852 117 D CB -0.126 40.667 40.800 -0.012 0.000 0.947 117 D HN 0.724 nan 8.370 nan 0.000 0.494 118 A N -1.936 120.827 122.820 -0.094 0.000 1.933 118 A HA 0.560 4.880 4.320 -0.000 0.000 0.198 118 A C 2.166 179.682 177.584 -0.114 0.000 1.617 118 A CA 1.248 53.239 52.037 -0.077 0.000 1.039 118 A CB 0.339 19.320 19.000 -0.032 0.000 1.066 118 A HN 1.609 nan 8.150 nan 0.000 0.484 119 G N -0.217 108.452 108.800 -0.217 0.000 2.203 119 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.231 119 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.231 119 G C 0.491 175.297 174.900 -0.156 0.000 1.058 119 G CA 0.383 45.349 45.100 -0.223 0.000 0.781 119 G HN 0.494 nan 8.290 nan 0.000 0.496 120 L N -1.249 119.881 121.223 -0.156 0.000 2.513 120 L HA 0.345 4.685 4.340 -0.000 0.000 0.222 120 L C 1.489 178.474 176.870 0.192 0.000 1.096 120 L CA 0.224 55.096 54.840 0.054 0.000 0.857 120 L CB -0.115 42.053 42.059 0.182 0.000 1.026 120 L HN 0.631 nan 8.230 nan 0.000 0.469 121 W N -0.491 120.869 121.300 0.100 0.000 3.047 121 W HA 0.639 5.299 4.660 0.000 0.000 0.341 121 W C -0.889 175.618 176.519 -0.019 0.000 1.225 121 W CA -0.985 56.365 57.345 0.010 0.000 1.150 121 W CB 0.943 30.458 29.460 0.093 0.000 1.470 121 W HN -0.193 nan 8.180 nan 0.000 0.578 122 S N 0.881 116.815 115.700 0.389 0.000 2.569 122 S HA 0.824 5.294 4.470 -0.000 0.000 0.280 122 S C -0.684 174.063 174.600 0.245 0.000 1.111 122 S CA -0.385 57.990 58.200 0.291 0.000 0.887 122 S CB 1.947 65.188 63.200 0.069 0.000 1.095 122 S HN 1.022 nan 8.310 nan 0.000 0.476 123 S N 0.224 116.020 115.700 0.159 0.000 2.671 123 S HA 0.896 5.366 4.470 -0.000 0.000 0.277 123 S C -1.157 173.340 174.600 -0.172 0.000 1.165 123 S CA -0.694 57.398 58.200 -0.180 0.000 0.822 123 S CB 1.174 63.991 63.200 -0.638 0.000 1.150 123 S HN 2.011 nan 8.310 nan 0.000 0.479 124 A N 0.972 123.575 122.820 -0.362 0.000 2.375 124 A HA 0.661 4.981 4.320 -0.000 0.000 0.291 124 A C -1.384 175.844 177.584 -0.593 0.000 1.160 124 A CA -0.434 51.281 52.037 -0.537 0.000 0.747 124 A CB 0.854 19.587 19.000 -0.446 0.000 1.170 124 A HN 0.765 nan 8.150 nan 0.000 0.458 125 D N 2.735 122.787 120.400 -0.580 0.000 2.373 125 D HA 0.419 5.059 4.640 -0.000 0.000 0.227 125 D C -0.829 175.166 176.300 -0.507 0.000 1.091 125 D CA -0.103 53.659 54.000 -0.398 0.000 0.840 125 D CB 0.977 41.689 40.800 -0.148 0.000 1.060 125 D HN 0.344 nan 8.370 nan 0.000 0.502 126 L N 4.445 125.401 121.223 -0.446 0.000 2.276 126 L HA 0.549 4.889 4.340 -0.000 0.000 0.286 126 L C -0.338 176.310 176.870 -0.371 0.000 1.061 126 L CA -0.051 54.545 54.840 -0.407 0.000 0.807 126 L CB 1.071 42.938 42.059 -0.321 0.000 1.177 126 L HN 0.479 nan 8.230 nan 0.000 0.429 127 T N 1.532 115.816 114.554 -0.450 0.000 2.876 127 T HA 0.649 4.999 4.350 -0.000 0.000 0.289 127 T C -0.809 173.609 174.700 -0.470 0.000 1.014 127 T CA -0.558 61.270 62.100 -0.453 0.000 0.986 127 T CB 1.062 69.616 68.868 -0.524 0.000 1.021 127 T HN 0.362 nan 8.240 nan 0.000 0.458 128 Y N 0.540 120.736 120.300 -0.172 0.000 2.446 128 Y HA 0.601 5.151 4.550 -0.000 0.000 0.345 128 Y C -0.162 175.703 175.900 -0.059 0.000 0.984 128 Y CA -1.300 56.748 58.100 -0.088 0.000 1.058 128 Y CB 2.077 40.500 38.460 -0.062 0.000 1.220 128 Y HN 0.543 nan 8.280 nan 0.000 0.455 129 V N 5.331 125.326 119.914 0.135 0.000 2.407 129 V HA 0.448 4.568 4.120 -0.000 0.000 0.278 129 V C -0.050 176.125 176.094 0.134 0.000 1.037 129 V CA -0.527 61.834 62.300 0.102 0.000 0.900 129 V CB 0.621 32.482 31.823 0.064 0.000 0.983 129 V HN 0.628 nan 8.190 nan 0.000 0.459 130 I N 2.556 123.221 120.570 0.158 0.000 2.785 130 I HA 0.932 5.102 4.170 -0.000 0.000 0.302 130 I C -0.249 176.019 176.117 0.252 0.000 1.069 130 I CA -0.510 60.904 61.300 0.190 0.000 1.045 130 I CB 2.789 40.904 38.000 0.191 0.000 1.236 130 I HN 0.597 nan 8.210 nan 0.000 0.429 131 T N 1.373 116.062 114.554 0.225 0.000 2.893 131 T HA 0.809 5.159 4.350 -0.000 0.000 0.291 131 T C -0.864 173.976 174.700 0.234 0.000 1.028 131 T CA -0.569 61.605 62.100 0.124 0.000 0.995 131 T CB 1.660 70.549 68.868 0.035 0.000 1.051 131 T HN 0.929 nan 8.240 nan 0.000 0.470 132 Y N -1.156 119.237 120.300 0.155 0.000 2.788 132 Y HA 0.814 5.364 4.550 -0.000 0.000 0.335 132 Y C -0.901 175.108 175.900 0.181 0.000 1.287 132 Y CA -1.380 56.801 58.100 0.135 0.000 1.068 132 Y CB 0.731 39.260 38.460 0.115 0.000 1.340 132 Y HN 0.691 nan 8.280 nan 0.000 0.449 133 E N 0.000 120.378 120.200 0.297 0.000 2.725 133 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 133 E CA 0.000 56.530 56.400 0.217 0.000 0.976 133 E CB 0.000 29.793 29.700 0.156 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440