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 2wh2_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 N N 0.996 119.699 118.700 0.004 0.000 2.019 2 N HA -0.163 4.577 4.740 -0.000 0.000 0.198 2 N C 0.195 175.708 175.510 0.005 0.000 1.065 2 N CA 1.703 54.755 53.050 0.004 0.000 0.881 2 N CB -0.373 38.116 38.487 0.004 0.000 1.079 2 N HN 0.388 nan 8.380 nan 0.000 0.460 3 R N 0.892 121.395 120.500 0.005 0.000 2.396 3 R HA 0.263 4.603 4.340 -0.000 0.000 0.292 3 R C 0.843 177.148 176.300 0.008 0.000 1.240 3 R CA -0.231 55.873 56.100 0.007 0.000 1.270 3 R CB 0.246 30.550 30.300 0.007 0.000 1.108 3 R HN 0.247 nan 8.270 nan 0.000 0.573 4 G N 1.786 110.591 108.800 0.008 0.000 2.568 4 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 4 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 4 G C 0.915 175.822 174.900 0.013 0.000 1.104 4 G CA 0.994 46.100 45.100 0.010 0.000 0.738 4 G HN 0.619 nan 8.290 nan 0.000 0.574 5 A N -0.172 122.656 122.820 0.013 0.000 1.993 5 A HA 0.382 4.702 4.320 -0.000 0.000 0.207 5 A C 2.133 179.727 177.584 0.016 0.000 1.224 5 A CA 0.610 52.657 52.037 0.016 0.000 0.749 5 A CB -0.220 18.789 19.000 0.015 0.000 0.884 5 A HN 0.327 nan 8.150 nan 0.000 0.467 6 L N 0.247 121.478 121.223 0.012 0.000 2.043 6 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 6 L C 2.231 179.107 176.870 0.010 0.000 1.075 6 L CA 1.650 56.495 54.840 0.010 0.000 0.752 6 L CB -0.303 41.760 42.059 0.006 0.000 0.891 6 L HN 0.429 nan 8.230 nan 0.000 0.432 7 I N -0.046 120.531 120.570 0.012 0.000 2.099 7 I HA -0.375 3.795 4.170 -0.000 0.000 0.239 7 I C 2.598 178.727 176.117 0.019 0.000 1.066 7 I CA 1.731 63.038 61.300 0.013 0.000 1.324 7 I CB -0.557 37.452 38.000 0.014 0.000 1.037 7 I HN 0.294 nan 8.210 nan 0.000 0.401 8 K N 0.858 121.273 120.400 0.025 0.000 2.059 8 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 8 K C 2.079 178.700 176.600 0.036 0.000 1.050 8 K CA 1.492 57.802 56.287 0.038 0.000 0.927 8 K CB -0.459 32.068 32.500 0.046 0.000 0.714 8 K HN 0.308 nan 8.250 nan 0.000 0.447 9 L N 0.798 122.036 121.223 0.025 0.000 2.189 9 L HA -0.223 4.117 4.340 -0.000 0.000 0.214 9 L C 2.342 179.202 176.870 -0.016 0.000 1.097 9 L CA 0.776 55.620 54.840 0.007 0.000 0.764 9 L CB -0.491 41.572 42.059 0.007 0.000 0.900 9 L HN 0.031 nan 8.230 nan 0.000 0.436 10 V N -0.490 119.423 119.914 -0.003 0.000 2.283 10 V HA -0.224 3.896 4.120 -0.000 0.000 0.243 10 V C 2.338 178.432 176.094 0.002 0.000 1.039 10 V CA 1.649 63.945 62.300 -0.007 0.000 1.016 10 V CB -0.331 31.493 31.823 0.001 0.000 0.650 10 V HN 0.368 nan 8.190 nan 0.000 0.449 11 E N 0.617 120.834 120.200 0.029 0.000 2.219 11 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 11 E C 1.433 178.092 176.600 0.099 0.000 0.998 11 E CA 0.889 57.332 56.400 0.073 0.000 0.818 11 E CB -0.427 29.322 29.700 0.082 0.000 0.741 11 E HN 0.446 nan 8.360 nan 0.000 0.477 12 S N 1.335 117.032 115.700 -0.005 0.000 3.944 12 S HA 0.061 4.531 4.470 -0.000 0.000 0.215 12 S C 0.996 175.504 174.600 -0.154 0.000 1.220 12 S CA -0.062 58.011 58.200 -0.212 0.000 0.950 12 S CB 0.032 63.009 63.200 -0.372 0.000 1.615 12 S HN 0.047 nan 8.310 nan 0.000 0.466 13 R N 1.078 121.601 120.500 0.038 0.000 2.334 13 R HA 0.188 4.528 4.340 -0.000 0.000 0.216 13 R C -0.295 175.863 176.300 -0.237 0.000 0.905 13 R CA 0.228 56.244 56.100 -0.139 0.000 1.064 13 R CB -0.207 29.955 30.300 -0.229 0.000 1.046 13 R HN 0.487 nan 8.270 nan 0.000 0.508 14 Y N 0.044 120.223 120.300 -0.202 0.000 2.583 14 Y HA 0.208 4.758 4.550 -0.000 0.000 0.294 14 Y C 0.557 176.396 175.900 -0.101 0.000 1.170 14 Y CA -1.361 56.684 58.100 -0.092 0.000 1.265 14 Y CB -0.785 37.681 38.460 0.010 0.000 1.119 14 Y HN -0.213 nan 8.280 nan 0.000 0.522 15 V N -0.392 119.479 119.914 -0.072 0.000 2.928 15 V HA 0.186 4.306 4.120 -0.000 0.000 0.307 15 V C 0.378 176.555 176.094 0.137 0.000 1.105 15 V CA -0.645 61.643 62.300 -0.020 0.000 1.223 15 V CB 0.919 32.702 31.823 -0.067 0.000 0.930 15 V HN 0.296 nan 8.190 nan 0.000 0.499 16 R N 2.083 122.716 120.500 0.221 0.000 2.574 16 R HA 0.659 4.999 4.340 -0.000 0.000 0.288 16 R C -0.879 175.398 176.300 -0.039 0.000 1.004 16 R CA -0.082 56.043 56.100 0.042 0.000 0.895 16 R CB 1.904 32.155 30.300 -0.082 0.000 1.191 16 R HN 1.103 nan 8.270 nan 0.000 0.444 17 T N 2.111 116.646 114.554 -0.033 0.000 3.109 17 T HA 0.399 4.749 4.350 -0.000 0.000 0.311 17 T C -0.549 174.132 174.700 -0.032 0.000 1.011 17 T CA -0.214 61.864 62.100 -0.036 0.000 1.026 17 T CB 0.511 69.369 68.868 -0.016 0.000 1.047 17 T HN 0.747 nan 8.240 nan 0.000 0.448 18 D N 3.703 124.081 120.400 -0.037 0.000 4.213 18 D HA -0.059 4.581 4.640 -0.000 0.000 0.267 18 D C -0.504 175.783 176.300 -0.021 0.000 0.455 18 D CA -0.257 53.730 54.000 -0.023 0.000 0.695 18 D CB -0.986 39.804 40.800 -0.016 0.000 1.627 18 D HN 0.534 nan 8.370 nan 0.000 0.123 19 L N 2.239 123.443 121.223 -0.032 0.000 2.305 19 L HA 0.509 4.849 4.340 -0.000 0.000 0.281 19 L C -2.059 174.815 176.870 0.008 0.000 1.085 19 L CA -1.646 53.187 54.840 -0.011 0.000 0.813 19 L CB 0.351 42.396 42.059 -0.024 0.000 1.157 19 L HN -0.285 nan 8.230 nan 0.000 0.436 20 P HA -0.052 nan 4.420 nan 0.000 0.258 20 P C -0.420 176.947 177.300 0.112 0.000 1.172 20 P CA 0.106 63.247 63.100 0.068 0.000 0.762 20 P CB 0.314 32.059 31.700 0.075 0.000 0.764 21 E N 3.185 123.388 120.200 0.005 0.000 2.376 21 E HA 0.289 4.639 4.350 -0.000 0.000 0.266 21 E C -0.425 176.165 176.600 -0.017 0.000 1.009 21 E CA -0.176 56.154 56.400 -0.115 0.000 0.902 21 E CB 0.109 29.739 29.700 -0.116 0.000 0.972 21 E HN 0.359 nan 8.360 nan 0.000 0.439 22 F N 1.819 121.712 119.950 -0.095 0.000 2.894 22 F HA 0.693 5.220 4.527 0.000 0.000 0.332 22 F C -1.047 174.715 175.800 -0.063 0.000 1.192 22 F CA -1.273 56.681 58.000 -0.077 0.000 0.980 22 F CB 0.991 39.933 39.000 -0.097 0.000 1.448 22 F HN 0.418 nan 8.300 nan 0.000 0.514 23 R N -1.622 119.076 120.500 0.330 0.000 2.687 23 R HA 0.339 4.679 4.340 -0.000 0.000 0.265 23 R C -3.098 173.336 176.300 0.223 0.000 1.048 23 R CA -1.679 54.540 56.100 0.199 0.000 0.884 23 R CB 0.670 31.000 30.300 0.051 0.000 1.258 23 R HN 0.336 nan 8.270 nan 0.000 0.469 24 P HA -0.274 nan 4.420 nan 0.000 0.150 24 P C 0.507 177.856 177.300 0.081 0.000 1.188 24 P CA 2.176 65.344 63.100 0.113 0.000 0.922 24 P CB -0.406 31.339 31.700 0.075 0.000 1.554 25 G N -1.058 107.795 108.800 0.090 0.000 2.618 25 G HA2 0.050 4.010 3.960 -0.000 0.000 0.222 25 G HA3 0.050 4.010 3.960 -0.000 0.000 0.222 25 G C -0.092 174.825 174.900 0.028 0.000 1.520 25 G CA 0.521 45.654 45.100 0.055 0.000 0.930 25 G HN 0.293 nan 8.290 nan 0.000 0.547 26 D N -1.275 119.130 120.400 0.009 0.000 2.492 26 D HA 0.181 4.821 4.640 -0.000 0.000 0.229 26 D C 0.419 176.675 176.300 -0.074 0.000 1.345 26 D CA -0.162 53.823 54.000 -0.026 0.000 0.912 26 D CB 0.365 41.152 40.800 -0.021 0.000 1.526 26 D HN 0.187 nan 8.370 nan 0.000 0.505 27 T N 0.677 115.136 114.554 -0.158 0.000 5.766 27 T HA 0.562 4.912 4.350 -0.000 0.000 0.333 27 T C -0.002 174.608 174.700 -0.150 0.000 0.879 27 T CA 0.853 62.787 62.100 -0.277 0.000 1.262 27 T CB 0.110 68.563 68.868 -0.691 0.000 1.367 27 T HN 0.596 nan 8.240 nan 0.000 0.321 28 V N 0.739 120.572 119.914 -0.135 0.000 2.861 28 V HA 0.332 4.452 4.120 -0.000 0.000 0.418 28 V C -1.105 174.952 176.094 -0.062 0.000 0.751 28 V CA -0.669 61.600 62.300 -0.051 0.000 1.927 28 V CB 0.300 32.087 31.823 -0.060 0.000 2.426 28 V HN 1.191 nan 8.190 nan 0.000 0.482 29 R N 2.056 122.540 120.500 -0.026 0.000 5.364 29 R HA 0.532 4.872 4.340 -0.000 0.000 0.246 29 R C -0.381 175.881 176.300 -0.064 0.000 0.927 29 R CA 0.633 56.706 56.100 -0.044 0.000 1.276 29 R CB 0.238 30.503 30.300 -0.059 0.000 1.275 29 R HN 2.428 nan 8.270 nan 0.000 0.685 30 V N 0.613 120.501 119.914 -0.043 0.000 2.716 30 V HA -0.139 3.981 4.120 -0.000 0.000 0.156 30 V C 0.237 176.270 176.094 -0.101 0.000 2.614 30 V CA 1.871 64.142 62.300 -0.048 0.000 2.203 30 V CB -0.500 31.309 31.823 -0.023 0.000 1.074 30 V HN 1.853 nan 8.190 nan 0.000 0.480 31 S N 1.085 116.710 115.700 -0.125 0.000 4.344 31 S HA 0.890 5.360 4.470 -0.000 0.000 0.236 31 S C 0.092 174.555 174.600 -0.228 0.000 1.105 31 S CA 0.630 58.593 58.200 -0.395 0.000 1.634 31 S CB 1.308 64.246 63.200 -0.436 0.000 1.220 31 S HN 2.504 nan 8.310 nan 0.000 0.740 32 Y N -2.380 117.959 120.300 0.064 0.000 3.246 32 Y HA 0.419 4.969 4.550 0.000 0.000 0.355 32 Y C -0.460 175.474 175.900 0.056 0.000 0.957 32 Y CA -0.964 57.170 58.100 0.056 0.000 1.023 32 Y CB -1.242 37.256 38.460 0.064 0.000 1.353 32 Y HN 0.319 nan 8.280 nan 0.000 0.493 33 K N 2.927 123.303 120.400 -0.040 0.000 2.378 33 K HA -0.018 4.302 4.320 -0.000 0.000 0.250 33 K C 0.045 176.716 176.600 0.118 0.000 1.125 33 K CA 0.676 56.995 56.287 0.053 0.000 1.192 33 K CB 0.206 32.689 32.500 -0.028 0.000 0.751 33 K HN 0.276 nan 8.250 nan 0.000 0.502 34 V N 4.344 124.349 119.914 0.151 0.000 2.539 34 V HA 0.505 4.625 4.120 -0.000 0.000 0.292 34 V C 0.548 176.685 176.094 0.071 0.000 1.045 34 V CA -0.203 62.160 62.300 0.106 0.000 0.945 34 V CB 1.309 33.194 31.823 0.105 0.000 0.993 34 V HN 0.929 nan 8.190 nan 0.000 0.464 35 K N 1.951 122.382 120.400 0.052 0.000 4.871 35 K HA 0.146 4.466 4.320 -0.000 0.000 0.634 35 K C 0.175 176.793 176.600 0.031 0.000 0.978 35 K CA -0.192 56.118 56.287 0.038 0.000 0.948 35 K CB 0.140 32.660 32.500 0.034 0.000 1.812 35 K HN 0.423 nan 8.250 nan 0.000 0.841 36 E N -0.504 119.711 120.200 0.024 0.000 3.313 36 E HA -0.341 4.009 4.350 -0.000 0.000 0.283 36 E C 0.860 177.472 176.600 0.020 0.000 0.941 36 E CA 2.249 58.661 56.400 0.020 0.000 0.907 36 E CB -1.605 28.107 29.700 0.020 0.000 1.458 36 E HN 1.349 nan 8.360 nan 0.000 0.463 37 G N -0.006 108.808 108.800 0.022 0.000 2.253 37 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.251 37 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.251 37 G C -0.112 174.802 174.900 0.024 0.000 0.998 37 G CA 0.366 45.479 45.100 0.021 0.000 0.621 37 G HN 0.657 nan 8.290 nan 0.000 0.524 38 N N 0.270 118.986 118.700 0.027 0.000 2.444 38 N HA 0.424 5.164 4.740 -0.000 0.000 0.262 38 N C 1.128 176.662 175.510 0.039 0.000 0.974 38 N CA -0.493 52.575 53.050 0.030 0.000 0.933 38 N CB 1.187 39.690 38.487 0.027 0.000 1.137 38 N HN 0.335 nan 8.380 nan 0.000 0.498 39 R N 0.189 120.715 120.500 0.043 0.000 2.133 39 R HA -0.150 4.190 4.340 -0.000 0.000 0.247 39 R C 0.959 177.299 176.300 0.067 0.000 1.151 39 R CA 1.883 58.017 56.100 0.056 0.000 0.971 39 R CB -0.698 29.634 30.300 0.053 0.000 0.866 39 R HN 0.799 nan 8.270 nan 0.000 0.447 40 T N -0.628 113.959 114.554 0.054 0.000 2.625 40 T HA 0.058 4.408 4.350 -0.000 0.000 0.357 40 T C 0.321 175.052 174.700 0.052 0.000 1.053 40 T CA -0.464 61.668 62.100 0.053 0.000 1.037 40 T CB 0.464 69.356 68.868 0.039 0.000 1.123 40 T HN 0.248 nan 8.240 nan 0.000 0.520 41 R N -0.924 119.601 120.500 0.042 0.000 7.896 41 R HA -0.076 4.264 4.340 -0.000 0.000 0.237 41 R C -1.653 174.663 176.300 0.027 0.000 0.839 41 R CA -0.032 56.087 56.100 0.031 0.000 1.875 41 R CB -1.217 29.102 30.300 0.031 0.000 1.277 41 R HN 0.950 nan 8.270 nan 0.000 0.929 42 I N -0.637 119.938 120.570 0.010 0.000 2.796 42 I HA 0.273 4.443 4.170 -0.000 0.000 0.277 42 I C 0.482 176.584 176.117 -0.024 0.000 1.331 42 I CA -0.518 60.779 61.300 -0.006 0.000 0.983 42 I CB 1.204 39.209 38.000 0.009 0.000 1.410 42 I HN 0.490 nan 8.210 nan 0.000 0.561 43 Q N 1.918 121.691 119.800 -0.044 0.000 2.540 43 Q HA 0.201 4.541 4.340 -0.000 0.000 0.256 43 Q C -0.984 175.003 176.000 -0.023 0.000 1.084 43 Q CA 0.592 56.380 55.803 -0.025 0.000 0.956 43 Q CB 0.791 29.516 28.738 -0.022 0.000 1.303 43 Q HN 0.602 nan 8.270 nan 0.000 0.509 44 D N 1.085 121.493 120.400 0.012 0.000 2.649 44 D HA 0.301 4.941 4.640 -0.000 0.000 0.249 44 D C -1.732 174.617 176.300 0.081 0.000 1.112 44 D CA -0.288 53.725 54.000 0.022 0.000 0.850 44 D CB 0.906 41.700 40.800 -0.011 0.000 1.399 44 D HN 0.343 nan 8.370 nan 0.000 0.503 45 F N 1.942 121.873 119.950 -0.031 0.000 2.332 45 F HA 0.260 4.787 4.527 0.000 0.000 0.368 45 F C 0.167 175.968 175.800 0.001 0.000 1.110 45 F CA -0.616 57.399 58.000 0.025 0.000 1.087 45 F CB 1.004 40.091 39.000 0.145 0.000 1.235 45 F HN 0.221 nan 8.300 nan 0.000 0.470 46 E N 4.585 124.593 120.200 -0.321 0.000 2.261 46 E HA 0.507 4.857 4.350 -0.000 0.000 0.239 46 E C -0.231 176.222 176.600 -0.245 0.000 0.991 46 E CA -0.322 55.954 56.400 -0.206 0.000 0.847 46 E CB 0.147 29.748 29.700 -0.164 0.000 1.223 46 E HN 0.816 nan 8.360 nan 0.000 0.446 47 G N 2.301 111.028 108.800 -0.122 0.000 2.798 47 G HA2 0.458 4.418 3.960 -0.000 0.000 0.286 47 G HA3 0.458 4.418 3.960 -0.000 0.000 0.286 47 G C -0.846 174.062 174.900 0.013 0.000 1.389 47 G CA -0.899 44.161 45.100 -0.066 0.000 0.894 47 G HN 0.299 nan 8.290 nan 0.000 0.488 48 I N 0.196 120.771 120.570 0.008 0.000 2.575 48 I HA 0.267 4.437 4.170 -0.000 0.000 0.285 48 I C 0.692 176.838 176.117 0.049 0.000 1.085 48 I CA -0.356 60.949 61.300 0.007 0.000 1.403 48 I CB 1.616 39.605 38.000 -0.018 0.000 1.409 48 I HN 0.142 nan 8.210 nan 0.000 0.557 49 V N 7.240 127.183 119.914 0.048 0.000 2.432 49 V HA 0.214 4.334 4.120 -0.000 0.000 0.271 49 V C 0.679 176.811 176.094 0.064 0.000 1.046 49 V CA 0.103 62.469 62.300 0.109 0.000 0.945 49 V CB 0.706 32.612 31.823 0.138 0.000 0.992 49 V HN 0.678 nan 8.190 nan 0.000 0.471 50 I N 6.087 126.676 120.570 0.032 0.000 2.628 50 I HA 0.286 4.456 4.170 -0.000 0.000 0.255 50 I C 1.082 177.126 176.117 -0.123 0.000 1.119 50 I CA 0.768 62.015 61.300 -0.088 0.000 1.448 50 I CB -0.269 37.633 38.000 -0.164 0.000 1.133 50 I HN 0.789 nan 8.210 nan 0.000 0.438 51 R N 0.798 121.275 120.500 -0.038 0.000 2.604 51 R HA 0.638 4.978 4.340 -0.000 0.000 0.270 51 R C -1.863 174.520 176.300 0.140 0.000 1.052 51 R CA -0.581 55.506 56.100 -0.022 0.000 0.902 51 R CB 1.248 31.433 30.300 -0.192 0.000 1.233 51 R HN -0.001 nan 8.270 nan 0.000 0.455 52 I N 3.510 124.163 120.570 0.139 0.000 2.382 52 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 52 I C -0.090 176.094 176.117 0.110 0.000 1.007 52 I CA -0.772 60.636 61.300 0.181 0.000 1.142 52 I CB 1.695 39.761 38.000 0.109 0.000 1.289 52 I HN 0.550 nan 8.210 nan 0.000 0.453 53 R N 7.672 128.246 120.500 0.123 0.000 2.287 53 R HA 0.404 4.744 4.340 -0.000 0.000 0.327 53 R C -0.479 175.866 176.300 0.076 0.000 1.109 53 R CA -0.595 55.557 56.100 0.087 0.000 1.013 53 R CB 0.472 30.820 30.300 0.081 0.000 1.126 53 R HN 0.608 nan 8.270 nan 0.000 0.503 54 R N 2.508 123.042 120.500 0.056 0.000 2.543 54 R HA 0.056 4.396 4.340 -0.000 0.000 0.277 54 R C 0.244 176.568 176.300 0.040 0.000 1.074 54 R CA 0.014 56.142 56.100 0.046 0.000 1.076 54 R CB 0.530 30.847 30.300 0.029 0.000 0.993 54 R HN 0.627 nan 8.270 nan 0.000 0.459 55 N N -0.452 118.274 118.700 0.044 0.000 2.002 55 N HA 0.092 4.832 4.740 -0.000 0.000 0.222 55 N C 0.317 175.863 175.510 0.061 0.000 1.396 55 N CA 0.789 53.861 53.050 0.036 0.000 0.725 55 N CB 1.089 39.583 38.487 0.011 0.000 1.183 55 N HN 0.776 nan 8.380 nan 0.000 0.540 56 G N 1.116 109.964 108.800 0.079 0.000 4.951 56 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.295 56 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.295 56 G C 0.195 175.211 174.900 0.192 0.000 1.540 56 G CA 0.217 45.385 45.100 0.113 0.000 1.044 56 G HN 0.322 nan 8.290 nan 0.000 0.731 57 F N 3.586 123.521 119.950 -0.026 0.000 2.251 57 F HA 0.390 4.917 4.527 -0.000 0.000 0.302 57 F C 1.862 177.587 175.800 -0.126 0.000 1.143 57 F CA 0.247 58.171 58.000 -0.126 0.000 1.104 57 F CB 0.367 39.292 39.000 -0.126 0.000 1.516 57 F HN 0.847 nan 8.300 nan 0.000 0.511 58 N N 1.007 119.166 118.700 -0.901 0.000 2.664 58 N HA -0.295 4.445 4.740 -0.000 0.000 0.253 58 N C -0.420 174.968 175.510 -0.204 0.000 0.998 58 N CA 0.333 52.979 53.050 -0.674 0.000 0.796 58 N CB -1.816 36.191 38.487 -0.800 0.000 0.955 58 N HN 0.580 nan 8.380 nan 0.000 0.545 59 T N -0.845 113.695 114.554 -0.024 0.000 2.889 59 T HA 0.395 4.745 4.350 -0.000 0.000 0.291 59 T C 0.594 175.391 174.700 0.162 0.000 0.995 59 T CA 0.204 62.344 62.100 0.068 0.000 1.092 59 T CB 1.754 70.683 68.868 0.101 0.000 0.954 59 T HN 0.349 nan 8.240 nan 0.000 0.506 60 T N 1.113 115.764 114.554 0.162 0.000 2.919 60 T HA 0.834 5.184 4.350 -0.000 0.000 0.282 60 T C -0.566 174.364 174.700 0.383 0.000 1.020 60 T CA -0.990 61.256 62.100 0.242 0.000 0.994 60 T CB 1.229 70.139 68.868 0.071 0.000 1.180 60 T HN 0.992 nan 8.240 nan 0.000 0.566 61 F N -1.571 118.476 119.950 0.163 0.000 2.665 61 F HA 0.700 5.227 4.527 -0.000 0.000 0.308 61 F C -0.844 175.063 175.800 0.178 0.000 1.112 61 F CA -1.029 57.087 58.000 0.194 0.000 0.972 61 F CB 1.370 40.578 39.000 0.346 0.000 1.295 61 F HN 0.916 nan 8.300 nan 0.000 0.440 62 T N 0.299 114.880 114.554 0.045 0.000 2.893 62 T HA 0.801 5.151 4.350 -0.000 0.000 0.291 62 T C -1.053 173.686 174.700 0.066 0.000 1.028 62 T CA -0.673 61.368 62.100 -0.100 0.000 0.995 62 T CB 1.613 70.426 68.868 -0.092 0.000 1.051 62 T HN 1.430 nan 8.240 nan 0.000 0.470 63 V N 0.299 120.262 119.914 0.081 0.000 2.540 63 V HA 0.753 4.873 4.120 -0.000 0.000 0.302 63 V C -0.211 176.059 176.094 0.294 0.000 1.035 63 V CA -1.253 61.191 62.300 0.239 0.000 0.873 63 V CB 1.419 33.495 31.823 0.422 0.000 0.992 63 V HN 1.118 nan 8.190 nan 0.000 0.428 64 R N 2.900 123.512 120.500 0.187 0.000 2.295 64 R HA 0.668 5.008 4.340 -0.000 0.000 0.324 64 R C -0.686 175.667 176.300 0.089 0.000 0.968 64 R CA -0.595 55.595 56.100 0.150 0.000 0.837 64 R CB 1.213 31.547 30.300 0.056 0.000 1.133 64 R HN 0.850 nan 8.270 nan 0.000 0.450 65 K N 3.095 123.539 120.400 0.073 0.000 2.270 65 K HA 0.287 4.607 4.320 -0.000 0.000 0.255 65 K C -1.500 175.070 176.600 -0.049 0.000 0.936 65 K CA -0.669 55.562 56.287 -0.095 0.000 0.809 65 K CB 2.070 34.327 32.500 -0.404 0.000 1.131 65 K HN 0.323 nan 8.250 nan 0.000 0.427 66 V N 3.824 123.697 119.914 -0.070 0.000 2.304 66 V HA 0.230 4.350 4.120 -0.000 0.000 0.262 66 V C -0.378 175.675 176.094 -0.068 0.000 1.061 66 V CA -0.358 61.916 62.300 -0.042 0.000 0.872 66 V CB 0.621 32.419 31.823 -0.041 0.000 1.077 66 V HN 0.800 nan 8.190 nan 0.000 0.480 67 S N 4.705 120.396 115.700 -0.016 0.000 2.399 67 S HA 0.484 4.954 4.470 -0.000 0.000 0.301 67 S C 0.328 175.026 174.600 0.163 0.000 1.093 67 S CA -0.092 58.119 58.200 0.017 0.000 1.077 67 S CB -0.337 62.945 63.200 0.136 0.000 0.980 67 S HN 0.684 nan 8.310 nan 0.000 0.494 68 Y N 2.519 122.800 120.300 -0.031 0.000 2.765 68 Y HA -0.411 4.139 4.550 -0.000 0.000 0.475 68 Y C 1.828 177.718 175.900 -0.016 0.000 1.123 68 Y CA 1.976 60.063 58.100 -0.021 0.000 2.832 68 Y CB -1.672 36.779 38.460 -0.015 0.000 1.104 68 Y HN 0.645 nan 8.280 nan 0.000 0.602 69 G N -1.627 107.281 108.800 0.181 0.000 2.633 69 G HA2 0.373 4.333 3.960 -0.000 0.000 0.198 69 G HA3 0.373 4.333 3.960 -0.000 0.000 0.198 69 G C -0.478 174.463 174.900 0.068 0.000 1.198 69 G CA 0.445 45.598 45.100 0.089 0.000 0.685 69 G HN 0.302 nan 8.290 nan 0.000 0.868 70 V N 2.429 122.395 119.914 0.086 0.000 2.508 70 V HA 0.532 4.652 4.120 -0.000 0.000 0.281 70 V C 1.222 177.354 176.094 0.063 0.000 1.041 70 V CA -0.170 62.168 62.300 0.064 0.000 1.016 70 V CB 0.813 32.671 31.823 0.059 0.000 0.984 70 V HN 0.273 nan 8.190 nan 0.000 0.478 71 G N 3.956 112.784 108.800 0.046 0.000 2.527 71 G HA2 0.482 4.442 3.960 -0.000 0.000 0.248 71 G HA3 0.482 4.442 3.960 -0.000 0.000 0.248 71 G C -0.785 174.155 174.900 0.067 0.000 1.231 71 G CA -0.185 44.942 45.100 0.045 0.000 0.838 71 G HN 0.677 nan 8.290 nan 0.000 0.570 72 V N 1.584 121.554 119.914 0.094 0.000 2.777 72 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 72 V C -0.708 175.515 176.094 0.215 0.000 1.112 72 V CA -0.892 61.498 62.300 0.150 0.000 0.917 72 V CB 1.823 33.778 31.823 0.221 0.000 1.018 72 V HN 0.929 nan 8.190 nan 0.000 0.426 73 E N 4.170 124.441 120.200 0.118 0.000 2.238 73 E HA 0.717 5.067 4.350 -0.000 0.000 0.267 73 E C -1.227 175.279 176.600 -0.156 0.000 0.887 73 E CA -1.155 55.283 56.400 0.062 0.000 0.769 73 E CB 2.861 32.574 29.700 0.021 0.000 1.187 73 E HN 0.317 nan 8.360 nan 0.000 0.416 74 R N 1.891 122.164 120.500 -0.379 0.000 2.637 74 R HA 0.547 4.887 4.340 -0.000 0.000 0.291 74 R C -0.683 175.129 176.300 -0.813 0.000 0.963 74 R CA -0.809 54.779 56.100 -0.853 0.000 0.901 74 R CB 1.537 30.864 30.300 -1.621 0.000 1.160 74 R HN 0.631 nan 8.270 nan 0.000 0.457 75 I N 4.243 124.287 120.570 -0.878 0.000 2.382 75 I HA 0.348 4.518 4.170 -0.000 0.000 0.286 75 I C -0.704 174.929 176.117 -0.806 0.000 1.002 75 I CA -0.497 60.409 61.300 -0.657 0.000 1.135 75 I CB 0.930 38.719 38.000 -0.352 0.000 1.288 75 I HN 0.307 nan 8.210 nan 0.000 0.448 76 F N 6.704 126.331 119.950 -0.538 0.000 2.508 76 F HA 0.421 4.948 4.527 -0.000 0.000 0.325 76 F C -1.713 173.996 175.800 -0.152 0.000 1.090 76 F CA -1.917 55.851 58.000 -0.386 0.000 0.945 76 F CB 1.291 39.992 39.000 -0.498 0.000 1.156 76 F HN 0.262 nan 8.300 nan 0.000 0.463 77 P HA -0.054 nan 4.420 nan 0.000 0.223 77 P C 0.869 178.431 177.300 0.437 0.000 1.151 77 P CA 1.069 64.293 63.100 0.207 0.000 0.787 77 P CB 0.460 32.227 31.700 0.112 0.000 0.788 78 L N -4.151 117.420 121.223 0.581 0.000 4.800 78 L HA -0.224 4.116 4.340 -0.000 0.000 0.412 78 L C -1.129 175.893 176.870 0.252 0.000 1.063 78 L CA 0.508 55.676 54.840 0.548 0.000 1.114 78 L CB -1.605 40.765 42.059 0.519 0.000 2.089 78 L HN 0.208 nan 8.230 nan 0.000 0.686 79 H N -1.959 117.243 119.070 0.220 0.000 2.996 79 H HA 0.712 5.268 4.556 0.000 0.000 0.368 79 H C 0.280 175.687 175.328 0.131 0.000 1.185 79 H CA 0.318 56.482 56.048 0.193 0.000 1.160 79 H CB 1.800 31.732 29.762 0.284 0.000 1.820 79 H HN 0.200 nan 8.280 nan 0.000 0.547 80 S N 0.787 116.616 115.700 0.215 0.000 4.120 80 S HA -0.163 4.307 4.470 -0.000 0.000 0.625 80 S C -2.239 172.402 174.600 0.067 0.000 1.925 80 S CA 0.275 58.554 58.200 0.131 0.000 4.213 80 S CB -1.761 61.512 63.200 0.122 0.000 0.206 80 S HN 0.694 nan 8.310 nan 0.000 0.523 81 P HA 0.308 nan 4.420 nan 0.000 0.235 81 P C -0.972 176.443 177.300 0.191 0.000 1.080 81 P CA 0.988 64.072 63.100 -0.026 0.000 1.096 81 P CB -0.610 30.808 31.700 -0.470 0.000 1.085 82 L N 2.866 124.202 121.223 0.187 0.000 2.346 82 L HA 0.115 4.455 4.340 -0.000 0.000 0.260 82 L C 1.389 178.316 176.870 0.094 0.000 1.382 82 L CA 0.079 55.019 54.840 0.166 0.000 0.807 82 L CB -0.255 41.872 42.059 0.113 0.000 0.957 82 L HN 0.183 nan 8.230 nan 0.000 0.524 83 I N -1.084 119.542 120.570 0.094 0.000 2.576 83 I HA -0.262 3.908 4.170 -0.000 0.000 0.263 83 I C 0.826 176.964 176.117 0.036 0.000 1.183 83 I CA 1.671 63.006 61.300 0.059 0.000 1.432 83 I CB -0.357 37.674 38.000 0.053 0.000 1.100 83 I HN 0.793 nan 8.210 nan 0.000 0.452 84 Q N 0.200 120.018 119.800 0.030 0.000 2.988 84 Q HA 0.372 4.712 4.340 -0.000 0.000 0.332 84 Q C -0.556 175.443 176.000 -0.002 0.000 0.800 84 Q CA -1.066 54.743 55.803 0.011 0.000 0.912 84 Q CB 0.493 29.233 28.738 0.005 0.000 1.405 84 Q HN 0.117 nan 8.270 nan 0.000 0.485 85 K N 0.431 120.822 120.400 -0.015 0.000 3.541 85 K HA 0.210 4.530 4.320 -0.000 0.000 0.139 85 K C -1.284 175.290 176.600 -0.044 0.000 1.045 85 K CA -0.111 56.154 56.287 -0.037 0.000 0.839 85 K CB 0.469 32.945 32.500 -0.040 0.000 0.764 85 K HN 0.732 nan 8.250 nan 0.000 0.401 86 I N 3.211 123.761 120.570 -0.032 0.000 2.872 86 I HA -0.113 4.057 4.170 -0.000 0.000 0.287 86 I C 0.172 176.258 176.117 -0.052 0.000 1.197 86 I CA 0.488 61.770 61.300 -0.031 0.000 1.390 86 I CB 0.129 38.115 38.000 -0.023 0.000 1.400 86 I HN 0.354 nan 8.210 nan 0.000 0.544 87 D N 6.436 126.800 120.400 -0.059 0.000 2.382 87 D HA 0.108 4.748 4.640 -0.000 0.000 0.240 87 D C 0.755 177.019 176.300 -0.061 0.000 1.146 87 D CA -0.293 53.650 54.000 -0.094 0.000 0.897 87 D CB 1.117 41.855 40.800 -0.102 0.000 1.197 87 D HN 0.470 nan 8.370 nan 0.000 0.432 88 I N 0.621 121.151 120.570 -0.067 0.000 3.158 88 I HA -0.002 4.168 4.170 -0.000 0.000 0.224 88 I C 0.340 176.437 176.117 -0.034 0.000 1.041 88 I CA -0.085 61.187 61.300 -0.047 0.000 1.433 88 I CB -0.010 37.959 38.000 -0.051 0.000 1.288 88 I HN 0.273 nan 8.210 nan 0.000 0.424 89 V N 1.924 121.819 119.914 -0.032 0.000 2.350 89 V HA 0.227 4.347 4.120 -0.000 0.000 0.285 89 V C -0.433 175.656 176.094 -0.008 0.000 1.014 89 V CA -0.612 61.677 62.300 -0.017 0.000 0.831 89 V CB 0.900 32.714 31.823 -0.016 0.000 1.000 89 V HN 0.352 nan 8.190 nan 0.000 0.433 90 Q N 5.278 125.080 119.800 0.004 0.000 2.431 90 Q HA 0.363 4.703 4.340 -0.000 0.000 0.234 90 Q C 0.068 176.080 176.000 0.020 0.000 1.203 90 Q CA 0.176 55.991 55.803 0.020 0.000 0.902 90 Q CB 0.531 29.287 28.738 0.031 0.000 1.455 90 Q HN 0.705 nan 8.270 nan 0.000 0.515 91 R N -0.300 120.213 120.500 0.021 0.000 3.404 91 R HA 0.644 4.984 4.340 -0.000 0.000 0.243 91 R C 0.778 177.097 176.300 0.031 0.000 1.474 91 R CA -0.509 55.604 56.100 0.022 0.000 1.018 91 R CB -0.022 30.287 30.300 0.015 0.000 1.568 91 R HN 0.497 nan 8.270 nan 0.000 0.498 92 G N 0.567 109.386 108.800 0.032 0.000 4.039 92 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.220 92 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.220 92 G C 0.589 175.518 174.900 0.049 0.000 1.391 92 G CA 0.585 45.712 45.100 0.044 0.000 0.920 92 G HN 0.465 nan 8.290 nan 0.000 0.599 93 R N 0.490 121.018 120.500 0.046 0.000 3.627 93 R HA -0.143 4.197 4.340 -0.000 0.000 0.281 93 R C 0.929 177.261 176.300 0.054 0.000 1.140 93 R CA 1.858 57.984 56.100 0.044 0.000 0.761 93 R CB -2.109 28.211 30.300 0.034 0.000 1.181 93 R HN 2.291 nan 8.270 nan 0.000 0.472 94 A N 1.921 124.782 122.820 0.069 0.000 2.567 94 A HA -0.091 4.229 4.320 -0.000 0.000 0.263 94 A C 1.481 179.114 177.584 0.082 0.000 1.030 94 A CA 0.531 52.625 52.037 0.096 0.000 0.833 94 A CB 0.172 19.240 19.000 0.114 0.000 0.924 94 A HN 0.373 nan 8.150 nan 0.000 0.518 95 R N 1.459 122.003 120.500 0.072 0.000 2.276 95 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 95 R C 0.666 176.997 176.300 0.052 0.000 1.161 95 R CA 1.842 57.971 56.100 0.048 0.000 1.007 95 R CB -0.716 29.599 30.300 0.025 0.000 0.867 95 R HN 0.913 nan 8.270 nan 0.000 0.472 96 R N -2.244 118.304 120.500 0.080 0.000 2.795 96 R HA 0.669 5.009 4.340 -0.000 0.000 0.275 96 R C 0.522 176.874 176.300 0.086 0.000 0.981 96 R CA -0.056 56.093 56.100 0.082 0.000 0.917 96 R CB 1.176 31.534 30.300 0.096 0.000 1.202 96 R HN -0.196 nan 8.270 nan 0.000 0.469 97 A N 1.581 124.443 122.820 0.070 0.000 1.877 97 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 97 A C 0.290 177.897 177.584 0.037 0.000 1.186 97 A CA 1.258 53.328 52.037 0.056 0.000 0.620 97 A CB -0.221 18.810 19.000 0.052 0.000 0.822 97 A HN 0.505 nan 8.150 nan 0.000 0.443 98 K N 0.081 120.512 120.400 0.052 0.000 2.265 98 K HA 0.519 4.839 4.320 -0.000 0.000 0.267 98 K C -1.269 175.354 176.600 0.038 0.000 0.994 98 K CA -0.247 56.017 56.287 -0.039 0.000 0.860 98 K CB 1.379 33.933 32.500 0.089 0.000 1.099 98 K HN 0.255 nan 8.250 nan 0.000 0.448 99 L N 1.370 122.535 121.223 -0.097 0.000 2.556 99 L HA 0.415 4.755 4.340 -0.000 0.000 0.243 99 L C -0.439 176.328 176.870 -0.173 0.000 1.331 99 L CA -0.374 54.498 54.840 0.053 0.000 0.927 99 L CB -0.296 41.795 42.059 0.053 0.000 1.219 99 L HN 0.482 nan 8.230 nan 0.000 0.490 100 Y N 0.184 120.500 120.300 0.027 0.000 2.395 100 Y HA -0.035 4.515 4.550 -0.000 0.000 0.293 100 Y C 2.151 178.011 175.900 -0.067 0.000 1.123 100 Y CA 0.869 58.952 58.100 -0.028 0.000 1.227 100 Y CB -0.607 37.873 38.460 0.032 0.000 1.012 100 Y HN 0.563 nan 8.280 nan 0.000 0.552 101 F N -0.137 119.931 119.950 0.197 0.000 2.304 101 F HA -0.262 4.265 4.527 -0.000 0.000 0.301 101 F C 1.432 177.281 175.800 0.082 0.000 1.052 101 F CA 0.826 58.895 58.000 0.115 0.000 1.389 101 F CB -1.401 37.651 39.000 0.087 0.000 1.081 101 F HN 0.022 nan 8.300 nan 0.000 0.538 102 I N 1.054 121.255 120.570 -0.615 0.000 2.179 102 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 102 I C 2.572 178.626 176.117 -0.105 0.000 1.088 102 I CA 1.496 62.546 61.300 -0.417 0.000 1.357 102 I CB -0.742 37.013 38.000 -0.409 0.000 1.051 102 I HN 0.059 nan 8.210 nan 0.000 0.409 103 R N 1.047 121.517 120.500 -0.050 0.000 2.228 103 R HA -0.223 4.117 4.340 -0.000 0.000 0.264 103 R C 1.553 177.869 176.300 0.027 0.000 1.179 103 R CA 1.700 57.805 56.100 0.008 0.000 0.998 103 R CB -0.754 29.571 30.300 0.042 0.000 0.885 103 R HN 0.579 nan 8.270 nan 0.000 0.466 104 N N 0.669 119.399 118.700 0.051 0.000 2.269 104 N HA 0.068 4.808 4.740 -0.000 0.000 0.236 104 N C 0.611 176.163 175.510 0.071 0.000 1.101 104 N CA -0.128 52.960 53.050 0.062 0.000 1.155 104 N CB -0.486 38.049 38.487 0.080 0.000 1.526 104 N HN -0.030 nan 8.380 nan 0.000 0.582 105 L N 2.738 124.030 121.223 0.114 0.000 3.036 105 L HA -0.046 4.294 4.340 -0.000 0.000 0.304 105 L C 0.177 177.113 176.870 0.110 0.000 1.203 105 L CA 0.018 54.934 54.840 0.128 0.000 1.194 105 L CB -1.444 40.732 42.059 0.196 0.000 1.517 105 L HN 0.336 nan 8.230 nan 0.000 0.423 106 S N 0.263 115.999 115.700 0.061 0.000 2.579 106 S HA 0.845 5.315 4.470 -0.000 0.000 0.272 106 S C -0.571 174.044 174.600 0.024 0.000 1.141 106 S CA -0.167 58.053 58.200 0.032 0.000 0.843 106 S CB 3.363 66.564 63.200 0.002 0.000 1.122 106 S HN 0.621 nan 8.310 nan 0.000 0.468 107 D N 2.066 122.474 120.400 0.015 0.000 4.721 107 D HA -0.182 4.458 4.640 -0.000 0.000 0.206 107 D C 1.038 177.343 176.300 0.008 0.000 0.951 107 D CA 0.393 54.398 54.000 0.009 0.000 1.009 107 D CB -1.104 39.704 40.800 0.013 0.000 2.145 107 D HN 0.683 nan 8.370 nan 0.000 0.528 108 R N 1.456 121.964 120.500 0.014 0.000 2.156 108 R HA 0.322 4.662 4.340 -0.000 0.000 0.207 108 R C 1.966 178.281 176.300 0.025 0.000 1.040 108 R CA 1.226 57.334 56.100 0.014 0.000 1.013 108 R CB -0.301 30.006 30.300 0.012 0.000 0.931 108 R HN 0.304 nan 8.270 nan 0.000 0.465 109 E N 1.398 121.619 120.200 0.035 0.000 2.130 109 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 109 E C 1.894 178.536 176.600 0.070 0.000 0.998 109 E CA 1.811 58.244 56.400 0.056 0.000 0.806 109 E CB -0.249 29.494 29.700 0.070 0.000 0.738 109 E HN 0.405 nan 8.360 nan 0.000 0.459 110 I N 0.826 121.426 120.570 0.049 0.000 2.127 110 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 110 I C 2.552 178.692 176.117 0.038 0.000 1.075 110 I CA 1.371 62.693 61.300 0.037 0.000 1.334 110 I CB -0.387 37.611 38.000 -0.004 0.000 1.040 110 I HN 0.080 nan 8.210 nan 0.000 0.405 111 R N 0.565 121.080 120.500 0.024 0.000 2.091 111 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 111 R C 2.436 178.756 176.300 0.033 0.000 1.136 111 R CA 1.314 57.426 56.100 0.020 0.000 0.959 111 R CB -0.421 29.886 30.300 0.010 0.000 0.856 111 R HN 0.422 nan 8.270 nan 0.000 0.437 112 R N 0.584 121.107 120.500 0.039 0.000 2.105 112 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 112 R C 1.851 178.186 176.300 0.058 0.000 1.135 112 R CA 1.274 57.400 56.100 0.042 0.000 0.967 112 R CB -0.121 30.204 30.300 0.042 0.000 0.861 112 R HN -0.037 nan 8.270 nan 0.000 0.442 113 K N 0.067 120.521 120.400 0.089 0.000 2.426 113 K HA 0.181 4.501 4.320 -0.000 0.000 0.193 113 K C 0.249 176.921 176.600 0.119 0.000 1.028 113 K CA 0.427 56.789 56.287 0.126 0.000 1.047 113 K CB 0.653 33.297 32.500 0.239 0.000 0.821 113 K HN 0.043 nan 8.250 nan 0.000 0.513 114 L N 1.958 123.228 121.223 0.080 0.000 2.732 114 L HA 0.311 4.651 4.340 -0.000 0.000 0.246 114 L C -0.320 176.574 176.870 0.039 0.000 1.407 114 L CA -0.618 54.258 54.840 0.060 0.000 0.861 114 L CB 0.432 42.516 42.059 0.042 0.000 1.161 114 L HN -0.032 nan 8.230 nan 0.000 0.510 115 R N 0.889 121.412 120.500 0.038 0.000 2.801 115 R HA 0.357 4.697 4.340 -0.000 0.000 0.273 115 R C 0.470 176.783 176.300 0.023 0.000 1.080 115 R CA -0.077 56.039 56.100 0.026 0.000 1.197 115 R CB 0.690 31.005 30.300 0.025 0.000 1.109 115 R HN 0.358 nan 8.270 nan 0.000 0.535 116 A N 1.119 123.949 122.820 0.016 0.000 2.498 116 A HA -0.013 4.307 4.320 -0.000 0.000 0.239 116 A C -0.063 177.531 177.584 0.016 0.000 1.068 116 A CA -0.093 51.952 52.037 0.013 0.000 0.766 116 A CB 0.029 19.034 19.000 0.009 0.000 1.003 116 A HN 0.569 nan 8.150 nan 0.000 0.497 117 D N 1.456 121.866 120.400 0.017 0.000 2.473 117 D HA 0.422 5.062 4.640 -0.000 0.000 0.226 117 D C 1.109 177.418 176.300 0.014 0.000 1.089 117 D CA -0.490 53.520 54.000 0.018 0.000 0.883 117 D CB 0.502 41.315 40.800 0.023 0.000 1.029 117 D HN 0.417 nan 8.370 nan 0.000 0.517 118 R N 2.723 123.229 120.500 0.012 0.000 2.109 118 R HA -0.133 4.207 4.340 -0.000 0.000 0.227 118 R C 1.944 178.250 176.300 0.010 0.000 1.132 118 R CA 1.634 57.739 56.100 0.009 0.000 0.907 118 R CB -0.684 29.621 30.300 0.008 0.000 0.825 118 R HN 0.436 nan 8.270 nan 0.000 0.432 119 K N 0.504 120.910 120.400 0.010 0.000 2.163 119 K HA -0.372 3.948 4.320 -0.000 0.000 0.222 119 K C 2.068 178.674 176.600 0.010 0.000 0.990 119 K CA 2.642 58.935 56.287 0.010 0.000 0.959 119 K CB -0.234 32.272 32.500 0.011 0.000 0.882 119 K HN 0.168 nan 8.250 nan 0.000 0.472 120 R N -0.309 120.199 120.500 0.013 0.000 2.090 120 R HA -0.018 4.322 4.340 -0.000 0.000 0.228 120 R C 2.497 178.804 176.300 0.013 0.000 1.110 120 R CA 1.066 57.175 56.100 0.014 0.000 0.973 120 R CB -0.242 30.070 30.300 0.021 0.000 0.869 120 R HN 0.325 nan 8.270 nan 0.000 0.440 121 I N 2.124 122.701 120.570 0.012 0.000 2.099 121 I HA -0.285 3.885 4.170 -0.000 0.000 0.239 121 I C 1.570 177.691 176.117 0.006 0.000 1.066 121 I CA 1.716 63.021 61.300 0.009 0.000 1.324 121 I CB -1.014 36.991 38.000 0.007 0.000 1.037 121 I HN 0.164 nan 8.210 nan 0.000 0.401 122 D N 0.465 120.868 120.400 0.006 0.000 2.228 122 D HA -0.237 4.403 4.640 -0.000 0.000 0.203 122 D C 1.958 178.260 176.300 0.004 0.000 0.988 122 D CA 1.071 55.073 54.000 0.004 0.000 0.864 122 D CB -0.249 40.553 40.800 0.004 0.000 0.928 122 D HN 0.659 nan 8.370 nan 0.000 0.469 123 Q N 0.057 119.860 119.800 0.005 0.000 2.365 123 Q HA 0.015 4.355 4.340 -0.000 0.000 0.203 123 Q C 0.554 176.556 176.000 0.004 0.000 0.929 123 Q CA 0.445 56.251 55.803 0.004 0.000 0.948 123 Q CB 0.370 29.110 28.738 0.004 0.000 1.043 123 Q HN 0.187 nan 8.270 nan 0.000 0.505 124 D N 0.921 121.324 120.400 0.004 0.000 2.566 124 D HA 0.032 4.672 4.640 -0.000 0.000 0.253 124 D C 1.722 178.023 176.300 0.002 0.000 0.992 124 D CA 0.109 54.112 54.000 0.004 0.000 0.940 124 D CB 0.205 41.009 40.800 0.005 0.000 1.095 124 D HN 0.150 nan 8.370 nan 0.000 0.480 125 R N 1.354 121.855 120.500 0.001 0.000 2.193 125 R HA 0.017 4.357 4.340 -0.000 0.000 0.229 125 R C 1.820 178.120 176.300 0.000 0.000 1.110 125 R CA 0.592 56.692 56.100 0.000 0.000 0.988 125 R CB -0.518 29.782 30.300 0.000 0.000 0.871 125 R HN 0.132 nan 8.270 nan 0.000 0.458 126 A N 0.365 123.185 122.820 0.001 0.000 2.095 126 A HA 0.284 4.604 4.320 -0.000 0.000 0.212 126 A C 1.730 179.314 177.584 -0.000 0.000 1.162 126 A CA 0.670 52.708 52.037 0.000 0.000 0.753 126 A CB 0.165 19.166 19.000 0.001 0.000 0.840 126 A HN 0.209 nan 8.150 nan 0.000 0.468 127 A N 0.737 123.557 122.820 0.000 0.000 2.411 127 A HA 0.329 4.649 4.320 -0.000 0.000 0.251 127 A C 1.165 178.748 177.584 -0.001 0.000 1.317 127 A CA 0.643 52.680 52.037 -0.000 0.000 0.904 127 A CB -0.522 18.479 19.000 0.000 0.000 0.993 127 A HN 0.512 nan 8.150 nan 0.000 0.504 128 E N -0.351 119.848 120.200 -0.001 0.000 2.333 128 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 128 E C 1.083 177.682 176.600 -0.002 0.000 1.007 128 E CA 0.529 56.928 56.400 -0.001 0.000 0.845 128 E CB -0.615 29.084 29.700 -0.002 0.000 0.766 128 E HN 0.309 nan 8.360 nan 0.000 0.507 129 R N 1.187 121.686 120.500 -0.002 0.000 2.333 129 R HA -0.251 4.089 4.340 -0.000 0.000 0.213 129 R C -0.006 176.293 176.300 -0.002 0.000 0.711 129 R CA 0.617 56.716 56.100 -0.002 0.000 0.476 129 R CB -1.815 28.484 30.300 -0.002 0.000 1.300 129 R HN 0.383 nan 8.270 nan 0.000 0.536 130 A N 1.451 124.270 122.820 -0.002 0.000 2.476 130 A HA 0.513 4.833 4.320 -0.000 0.000 0.263 130 A C 0.852 178.435 177.584 -0.002 0.000 1.342 130 A CA 0.216 52.251 52.037 -0.002 0.000 0.926 130 A CB -0.085 18.914 19.000 -0.002 0.000 1.019 130 A HN 0.776 nan 8.150 nan 0.000 0.515 131 A N 0.998 123.817 122.820 -0.002 0.000 2.513 131 A HA 0.166 4.486 4.320 -0.000 0.000 0.274 131 A C 0.784 178.367 177.584 -0.002 0.000 1.115 131 A CA 0.071 52.107 52.037 -0.002 0.000 0.792 131 A CB -0.398 18.601 19.000 -0.002 0.000 1.053 131 A HN 0.483 nan 8.150 nan 0.000 0.515 132 K N 2.406 122.805 120.400 -0.002 0.000 3.120 132 K HA -0.017 4.303 4.320 -0.000 0.000 0.275 132 K C -0.053 176.546 176.600 -0.002 0.000 0.914 132 K CA 0.133 56.419 56.287 -0.002 0.000 1.125 132 K CB 0.142 32.641 32.500 -0.002 0.000 1.053 132 K HN 0.621 nan 8.250 nan 0.000 0.450 133 E N 1.728 121.926 120.200 -0.002 0.000 2.441 133 E HA -0.063 4.287 4.350 -0.000 0.000 0.210 133 E C -0.331 176.268 176.600 -0.002 0.000 1.306 133 E CA 0.511 56.910 56.400 -0.002 0.000 1.307 133 E CB -0.206 29.493 29.700 -0.002 0.000 1.297 133 E HN 0.245 nan 8.360 nan 0.000 0.440 134 E N -0.310 119.889 120.200 -0.002 0.000 2.272 134 E HA 0.487 4.837 4.350 -0.000 0.000 0.269 134 E C -0.741 175.857 176.600 -0.002 0.000 0.877 134 E CA -0.428 55.971 56.400 -0.002 0.000 0.755 134 E CB 1.351 31.049 29.700 -0.002 0.000 1.192 134 E HN 0.047 nan 8.360 nan 0.000 0.422 135 A N 3.846 126.665 122.820 -0.002 0.000 2.914 135 A HA -0.176 4.144 4.320 -0.000 0.000 0.280 135 A C 0.603 178.187 177.584 -0.001 0.000 1.447 135 A CA 1.735 53.771 52.037 -0.002 0.000 0.759 135 A CB -1.930 17.069 19.000 -0.001 0.000 1.034 135 A HN 0.532 nan 8.150 nan 0.000 0.529 136 Q N -1.873 117.926 119.800 -0.001 0.000 1.288 136 Q HA 0.107 4.447 4.340 -0.000 0.000 0.128 136 Q C 0.104 176.103 176.000 -0.001 0.000 0.693 136 Q CA 0.758 56.560 55.803 -0.001 0.000 0.614 136 Q CB 0.181 28.918 28.738 -0.001 0.000 1.089 136 Q HN 0.349 nan 8.270 nan 0.000 0.323 137 K N 1.199 121.598 120.400 -0.002 0.000 2.805 137 K HA 0.819 5.139 4.320 -0.000 0.000 0.227 137 K C -1.119 175.480 176.600 -0.002 0.000 1.207 137 K CA 0.397 56.683 56.287 -0.002 0.000 1.153 137 K CB 0.336 32.835 32.500 -0.002 0.000 1.688 137 K HN 0.345 nan 8.250 nan 0.000 0.467 138 A N 0.000 122.819 122.820 -0.002 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486