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 3q63_1_B DATA FIRST_RESID 8 DATA SEQUENCE NRTVVVERQI SHPPEKLWRA LTQPHLIEEW LXKNDFKPAV GHRFNISADW DATA SEQUENCE GGVLDCEVLA VEPNKTLSYT WNLAHQDPAF DLRSVVTFTL TPTPTGTHLR DATA SEQUENCE XEQSGFRPDQ RRAYGGAKXG WPQFFEKLEQ LLDRTDL 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.522 175.510 0.019 0.000 1.280 8 N CA 0.000 53.063 53.050 0.021 0.000 0.885 8 N CB 0.000 38.504 38.487 0.029 0.000 1.341 9 R N 0.137 120.657 120.500 0.033 0.000 2.700 9 R HA 0.813 5.156 4.340 0.005 0.000 0.253 9 R C -0.333 176.116 176.300 0.249 0.000 1.091 9 R CA -0.804 55.302 56.100 0.010 0.000 1.104 9 R CB 1.663 31.735 30.300 -0.380 0.000 1.202 9 R HN 0.419 nan 8.270 nan 0.000 0.532 10 T N -0.076 114.657 114.554 0.299 0.000 2.952 10 T HA 0.331 4.684 4.350 0.005 0.000 0.305 10 T C -1.113 173.791 174.700 0.339 0.000 1.064 10 T CA -0.590 61.714 62.100 0.340 0.000 1.008 10 T CB 1.387 70.346 68.868 0.151 0.000 1.078 10 T HN 0.186 nan 8.240 nan 0.000 0.459 11 V N 5.343 125.407 119.914 0.249 0.000 2.432 11 V HA 0.586 4.709 4.120 0.005 0.000 0.275 11 V C -0.103 175.958 176.094 -0.054 0.000 1.043 11 V CA -0.466 61.834 62.300 0.001 0.000 0.925 11 V CB 1.414 33.158 31.823 -0.131 0.000 0.985 11 V HN 0.769 nan 8.190 nan 0.000 0.466 12 V N 5.603 125.485 119.914 -0.052 0.000 2.540 12 V HA 0.610 4.733 4.120 0.005 0.000 0.302 12 V C -0.428 175.645 176.094 -0.035 0.000 1.035 12 V CA -0.545 61.719 62.300 -0.059 0.000 0.873 12 V CB 2.047 33.862 31.823 -0.013 0.000 0.992 12 V HN 0.590 nan 8.190 nan 0.000 0.428 13 V N 4.229 124.131 119.914 -0.021 0.000 2.686 13 V HA 0.563 4.686 4.120 0.005 0.000 0.306 13 V C -0.531 175.630 176.094 0.111 0.000 1.065 13 V CA -0.613 61.743 62.300 0.094 0.000 0.894 13 V CB 2.146 34.088 31.823 0.199 0.000 1.004 13 V HN 0.968 nan 8.190 nan 0.000 0.424 14 E N 4.168 124.404 120.200 0.061 0.000 2.288 14 E HA 0.772 5.125 4.350 0.005 0.000 0.268 14 E C -1.218 175.299 176.600 -0.137 0.000 0.885 14 E CA -1.106 55.243 56.400 -0.085 0.000 0.767 14 E CB 2.879 32.572 29.700 -0.012 0.000 1.220 14 E HN 0.404 nan 8.360 nan 0.000 0.427 15 R N 1.600 121.886 120.500 -0.356 0.000 2.604 15 R HA 0.238 4.581 4.340 0.005 0.000 0.270 15 R C -1.353 174.746 176.300 -0.335 0.000 1.052 15 R CA -0.965 54.973 56.100 -0.270 0.000 0.902 15 R CB 2.028 32.161 30.300 -0.279 0.000 1.233 15 R HN 0.447 nan 8.270 nan 0.000 0.455 16 Q N 2.652 122.356 119.800 -0.159 0.000 2.331 16 Q HA 0.456 4.798 4.340 0.005 0.000 0.257 16 Q C -0.938 175.015 176.000 -0.079 0.000 0.957 16 Q CA -0.036 55.714 55.803 -0.088 0.000 0.923 16 Q CB 0.754 29.492 28.738 -0.001 0.000 1.212 16 Q HN 0.561 nan 8.270 nan 0.000 0.443 17 I N 2.895 123.418 120.570 -0.078 0.000 2.354 17 I HA 0.241 4.414 4.170 0.005 0.000 0.292 17 I C 0.080 176.184 176.117 -0.022 0.000 0.989 17 I CA -0.664 60.615 61.300 -0.035 0.000 1.188 17 I CB 1.945 39.916 38.000 -0.048 0.000 1.342 17 I HN 0.569 nan 8.210 nan 0.000 0.457 18 S N 5.471 121.130 115.700 -0.067 0.000 3.227 18 S HA 0.177 4.649 4.470 0.005 0.000 0.249 18 S C -0.185 174.102 174.600 -0.522 0.000 1.322 18 S CA -0.077 57.988 58.200 -0.225 0.000 1.253 18 S CB -1.000 62.054 63.200 -0.244 0.000 1.076 18 S HN 0.429 nan 8.310 nan 0.000 0.471 19 H N 0.946 119.997 119.070 -0.032 0.000 3.012 19 H HA 0.339 4.895 4.556 0.001 0.000 0.367 19 H C -2.882 172.434 175.328 -0.019 0.000 1.211 19 H CA -1.804 54.229 56.048 -0.025 0.000 1.139 19 H CB 1.723 31.463 29.762 -0.036 0.000 1.838 19 H HN 0.074 nan 8.280 nan 0.000 0.550 20 P HA 0.026 nan 4.420 nan 0.000 0.272 20 P C -2.002 175.339 177.300 0.067 0.000 1.223 20 P CA -1.152 61.985 63.100 0.061 0.000 0.784 20 P CB 1.087 32.817 31.700 0.051 0.000 0.923 21 P HA -0.205 nan 4.420 nan 0.000 0.216 21 P C 1.108 178.468 177.300 0.101 0.000 1.153 21 P CA 1.750 64.886 63.100 0.061 0.000 0.858 21 P CB 0.088 31.805 31.700 0.028 0.000 0.789 22 E N 0.395 120.642 120.200 0.078 0.000 2.085 22 E HA -0.197 4.156 4.350 0.005 0.000 0.194 22 E C 2.121 178.808 176.600 0.146 0.000 0.994 22 E CA 1.486 57.954 56.400 0.112 0.000 0.801 22 E CB -0.701 29.038 29.700 0.066 0.000 0.743 22 E HN 0.248 nan 8.360 nan 0.000 0.453 23 K N 0.659 121.114 120.400 0.092 0.000 2.025 23 K HA -0.033 4.290 4.320 0.005 0.000 0.207 23 K C 1.965 178.572 176.600 0.012 0.000 1.049 23 K CA 0.886 57.203 56.287 0.050 0.000 0.933 23 K CB -0.371 32.152 32.500 0.037 0.000 0.714 23 K HN 0.140 nan 8.250 nan 0.000 0.438 24 L N 0.168 121.401 121.223 0.017 0.000 2.012 24 L HA -0.205 4.138 4.340 0.005 0.000 0.210 24 L C 2.248 179.104 176.870 -0.023 0.000 1.073 24 L CA 1.636 56.443 54.840 -0.055 0.000 0.748 24 L CB -0.464 41.571 42.059 -0.040 0.000 0.891 24 L HN 0.563 nan 8.230 nan 0.000 0.431 25 W N 1.151 122.400 121.300 -0.085 0.000 2.321 25 W HA -0.281 4.365 4.660 -0.023 0.000 0.306 25 W C 2.480 178.971 176.519 -0.048 0.000 1.217 25 W CA 1.660 58.968 57.345 -0.061 0.000 1.257 25 W CB -0.238 29.211 29.460 -0.017 0.000 1.145 25 W HN 0.190 nan 8.180 nan 0.000 0.509 26 R N 0.064 120.582 120.500 0.030 0.000 2.081 26 R HA -0.130 4.213 4.340 0.005 0.000 0.235 26 R C 2.516 178.732 176.300 -0.141 0.000 1.131 26 R CA 1.708 57.779 56.100 -0.048 0.000 0.960 26 R CB -0.873 29.457 30.300 0.049 0.000 0.856 26 R HN 0.130 nan 8.270 nan 0.000 0.436 27 A N 0.699 123.441 122.820 -0.129 0.000 2.070 27 A HA -0.090 4.232 4.320 0.005 0.000 0.220 27 A C 1.965 179.536 177.584 -0.023 0.000 1.159 27 A CA 1.103 53.085 52.037 -0.091 0.000 0.656 27 A CB -0.272 18.631 19.000 -0.162 0.000 0.800 27 A HN 0.201 nan 8.150 nan 0.000 0.453 28 L N -0.831 120.237 121.223 -0.257 0.000 2.477 28 L HA 0.014 4.357 4.340 0.005 0.000 0.220 28 L C 2.113 178.614 176.870 -0.615 0.000 1.106 28 L CA 1.335 55.959 54.840 -0.360 0.000 0.851 28 L CB 0.052 41.739 42.059 -0.621 0.000 0.994 28 L HN 0.570 nan 8.230 nan 0.000 0.462 29 T N -5.413 108.780 114.554 -0.601 0.000 3.043 29 T HA 0.164 4.517 4.350 0.005 0.000 0.272 29 T C 0.713 175.338 174.700 -0.125 0.000 0.990 29 T CA -0.354 61.442 62.100 -0.507 0.000 0.897 29 T CB 0.343 68.908 68.868 -0.506 0.000 1.111 29 T HN -0.024 nan 8.240 nan 0.000 0.529 30 Q N 1.900 121.613 119.800 -0.144 0.000 2.340 30 Q HA 0.287 4.630 4.340 0.005 0.000 0.259 30 Q C -2.140 173.826 176.000 -0.056 0.000 0.964 30 Q CA -2.097 53.694 55.803 -0.021 0.000 0.900 30 Q CB 2.103 30.831 28.738 -0.016 0.000 1.228 30 Q HN 0.102 nan 8.270 nan 0.000 0.449 31 P HA -0.267 nan 4.420 nan 0.000 0.217 31 P C 1.214 178.498 177.300 -0.027 0.000 1.162 31 P CA 1.743 64.835 63.100 -0.012 0.000 0.901 31 P CB -0.008 31.706 31.700 0.025 0.000 0.793 32 H N -1.387 117.648 119.070 -0.060 0.000 2.457 32 H HA -0.018 4.542 4.556 0.007 0.000 0.294 32 H C 1.661 176.963 175.328 -0.044 0.000 1.064 32 H CA 1.023 57.041 56.048 -0.050 0.000 1.330 32 H CB -1.047 28.698 29.762 -0.029 0.000 1.395 32 H HN 0.075 nan 8.280 nan 0.000 0.541 33 L N 0.935 121.771 121.223 -0.646 0.000 2.127 33 L HA 0.070 4.413 4.340 0.005 0.000 0.203 33 L C 2.842 179.603 176.870 -0.181 0.000 1.080 33 L CA 0.739 55.325 54.840 -0.423 0.000 0.768 33 L CB -0.684 41.133 42.059 -0.403 0.000 0.924 33 L HN 0.184 nan 8.230 nan 0.000 0.444 34 I N -0.482 119.931 120.570 -0.262 0.000 2.208 34 I HA -0.336 3.836 4.170 0.005 0.000 0.245 34 I C 2.425 178.106 176.117 -0.727 0.000 1.097 34 I CA 1.508 62.465 61.300 -0.572 0.000 1.363 34 I CB -0.304 37.406 38.000 -0.484 0.000 1.051 34 I HN 0.401 nan 8.210 nan 0.000 0.413 35 E N 0.821 120.789 120.200 -0.387 0.000 2.265 35 E HA -0.280 4.073 4.350 0.005 0.000 0.196 35 E C 1.917 178.385 176.600 -0.219 0.000 0.996 35 E CA 1.089 57.318 56.400 -0.284 0.000 0.832 35 E CB 0.147 29.757 29.700 -0.150 0.000 0.756 35 E HN 0.327 nan 8.360 nan 0.000 0.491 36 E N 0.052 120.149 120.200 -0.170 0.000 2.107 36 E HA -0.131 4.222 4.350 0.005 0.000 0.191 36 E C 1.502 178.149 176.600 0.078 0.000 0.982 36 E CA 1.619 58.007 56.400 -0.019 0.000 0.809 36 E CB -0.194 29.530 29.700 0.041 0.000 0.756 36 E HN 0.595 nan 8.360 nan 0.000 0.459 37 W N -0.919 120.378 121.300 -0.004 0.000 2.901 37 W HA 0.336 5.001 4.660 0.009 0.000 0.281 37 W C 0.228 176.800 176.519 0.087 0.000 1.167 37 W CA -0.447 56.937 57.345 0.066 0.000 1.506 37 W CB -0.372 29.134 29.460 0.076 0.000 0.985 37 W HN -0.028 nan 8.180 nan 0.000 0.590 41 N N 0.979 119.624 118.700 -0.091 0.000 3.127 41 N HA 0.241 4.983 4.740 0.005 0.000 0.239 41 N C -1.469 174.039 175.510 -0.003 0.000 1.407 41 N CA -0.553 52.480 53.050 -0.028 0.000 0.891 41 N CB 1.494 39.948 38.487 -0.056 0.000 1.447 41 N HN 0.362 nan 8.380 nan 0.000 0.507 42 D N -0.224 120.217 120.400 0.069 0.000 2.957 42 D HA 0.176 4.819 4.640 0.005 0.000 0.352 42 D C -0.364 175.923 176.300 -0.023 0.000 1.352 42 D CA -0.359 53.667 54.000 0.045 0.000 0.831 42 D CB -0.630 40.222 40.800 0.087 0.000 1.147 42 D HN 0.339 nan 8.370 nan 0.000 0.467 43 F N 1.866 121.540 119.950 -0.461 0.000 2.545 43 F HA 0.314 4.846 4.527 0.009 0.000 0.348 43 F C 0.082 175.490 175.800 -0.653 0.000 1.163 43 F CA 0.326 57.748 58.000 -0.963 0.000 1.331 43 F CB 0.621 39.030 39.000 -0.986 0.000 1.138 43 F HN -0.199 nan 8.300 nan 0.000 0.602 44 K N 5.307 124.464 120.400 -2.072 0.000 2.565 44 K HA 0.222 4.545 4.320 0.005 0.000 0.251 44 K C -2.619 173.007 176.600 -1.624 0.000 0.956 44 K CA -1.632 53.727 56.287 -1.548 0.000 0.809 44 K CB 2.028 33.607 32.500 -1.535 0.000 1.267 44 K HN 0.219 nan 8.250 nan 0.000 0.438 45 P HA 0.034 nan 4.420 nan 0.000 0.246 45 P C -1.201 176.024 177.300 -0.125 0.000 1.675 45 P CA 0.243 63.193 63.100 -0.250 0.000 0.908 45 P CB 0.044 31.808 31.700 0.107 0.000 1.890 46 A N 0.158 122.849 122.820 -0.215 0.000 2.359 46 A HA 0.432 4.755 4.320 0.005 0.000 0.303 46 A C -0.243 177.374 177.584 0.056 0.000 1.066 46 A CA -0.671 51.339 52.037 -0.045 0.000 0.730 46 A CB 1.224 20.182 19.000 -0.069 0.000 1.211 46 A HN -0.033 nan 8.150 nan 0.000 0.439 47 V N 2.220 122.194 119.914 0.100 0.000 2.617 47 V HA 0.362 4.484 4.120 0.005 0.000 0.304 47 V C 1.664 177.832 176.094 0.124 0.000 1.040 47 V CA 2.091 64.470 62.300 0.132 0.000 1.149 47 V CB 0.385 32.278 31.823 0.116 0.000 0.914 47 V HN 2.126 nan 8.190 nan 0.000 0.487 48 G N 2.646 111.532 108.800 0.143 0.000 2.199 48 G HA2 -0.264 3.699 3.960 0.005 0.000 0.254 48 G HA3 -0.264 3.699 3.960 0.005 0.000 0.254 48 G C 0.395 175.364 174.900 0.115 0.000 0.982 48 G CA 0.329 45.496 45.100 0.112 0.000 0.632 48 G HN 1.041 nan 8.290 nan 0.000 0.529 49 H N 2.690 121.793 119.070 0.054 0.000 2.929 49 H HA 0.341 4.899 4.556 0.003 0.000 0.317 49 H C 0.690 176.098 175.328 0.134 0.000 1.031 49 H CA 0.379 56.451 56.048 0.039 0.000 1.466 49 H CB 0.383 30.106 29.762 -0.065 0.000 1.482 49 H HN 0.531 nan 8.280 nan 0.000 0.561 50 R N 5.690 125.938 120.500 -0.420 0.000 2.407 50 R HA 0.417 4.760 4.340 0.005 0.000 0.303 50 R C -0.792 175.326 176.300 -0.304 0.000 0.981 50 R CA -0.671 55.274 56.100 -0.259 0.000 0.905 50 R CB 0.974 31.160 30.300 -0.190 0.000 1.099 50 R HN 0.456 nan 8.270 nan 0.000 0.459 51 F N -0.840 118.962 119.950 -0.246 0.000 2.789 51 F HA 0.579 5.105 4.527 -0.002 0.000 0.319 51 F C -1.650 174.080 175.800 -0.117 0.000 1.168 51 F CA -1.377 56.533 58.000 -0.150 0.000 0.934 51 F CB 1.603 40.608 39.000 0.008 0.000 1.375 51 F HN 0.383 nan 8.300 nan 0.000 0.480 52 N N -0.155 118.544 118.700 -0.002 0.000 2.321 52 N HA 0.740 5.483 4.740 0.005 0.000 0.290 52 N C -1.836 173.657 175.510 -0.028 0.000 1.212 52 N CA -0.731 52.224 53.050 -0.158 0.000 0.767 52 N CB 2.840 41.246 38.487 -0.134 0.000 1.494 52 N HN 0.596 nan 8.380 nan 0.000 0.479 53 I N 1.171 121.627 120.570 -0.190 0.000 2.439 53 I HA 0.391 4.563 4.170 0.005 0.000 0.285 53 I C -0.719 175.236 176.117 -0.269 0.000 1.021 53 I CA -0.501 60.677 61.300 -0.204 0.000 1.091 53 I CB 1.417 39.225 38.000 -0.319 0.000 1.242 53 I HN 0.573 nan 8.210 nan 0.000 0.439 54 S N 4.612 120.169 115.700 -0.239 0.000 2.568 54 S HA 0.912 5.385 4.470 0.005 0.000 0.293 54 S C -0.545 173.864 174.600 -0.319 0.000 1.089 54 S CA -0.750 57.276 58.200 -0.290 0.000 0.945 54 S CB 2.360 65.417 63.200 -0.239 0.000 1.077 54 S HN 0.656 nan 8.310 nan 0.000 0.485 55 A N 0.888 123.417 122.820 -0.485 0.000 2.281 55 A HA 0.632 4.955 4.320 0.005 0.000 0.329 55 A C 0.419 177.718 177.584 -0.474 0.000 1.122 55 A CA -0.688 51.019 52.037 -0.550 0.000 0.850 55 A CB 0.263 18.637 19.000 -1.043 0.000 1.207 55 A HN 0.851 nan 8.150 nan 0.000 0.495 56 D N 0.494 120.739 120.400 -0.259 0.000 2.219 56 D HA -0.118 4.524 4.640 0.005 0.000 0.205 56 D C 1.430 177.710 176.300 -0.032 0.000 0.970 56 D CA 1.425 55.366 54.000 -0.099 0.000 0.851 56 D CB -0.059 40.753 40.800 0.020 0.000 0.943 56 D HN 0.843 nan 8.370 nan 0.000 0.488 57 W N -0.182 121.105 121.300 -0.023 0.000 3.180 57 W HA 0.359 5.021 4.660 0.002 0.000 0.254 57 W C 0.812 177.314 176.519 -0.028 0.000 1.318 57 W CA 0.513 57.844 57.345 -0.023 0.000 1.608 57 W CB -0.282 29.166 29.460 -0.021 0.000 1.124 57 W HN 0.094 nan 8.180 nan 0.000 0.694 58 G N 0.320 108.968 108.800 -0.254 0.000 2.278 58 G HA2 -0.198 3.764 3.960 0.005 0.000 0.210 58 G HA3 -0.198 3.764 3.960 0.005 0.000 0.210 58 G C 0.671 175.316 174.900 -0.424 0.000 1.000 58 G CA -0.410 44.560 45.100 -0.216 0.000 0.635 58 G HN 0.599 nan 8.290 nan 0.000 0.495 59 G N -0.421 107.752 108.800 -1.046 0.000 2.491 59 G HA2 0.593 4.555 3.960 0.005 0.000 0.238 59 G HA3 0.593 4.555 3.960 0.005 0.000 0.238 59 G C -0.307 174.256 174.900 -0.562 0.000 1.277 59 G CA 0.710 45.288 45.100 -0.870 0.000 0.851 59 G HN 1.423 nan 8.290 nan 0.000 0.573 60 V N 3.023 122.743 119.914 -0.325 0.000 3.048 60 V HA 0.691 4.814 4.120 0.005 0.000 0.303 60 V C -1.012 174.940 176.094 -0.236 0.000 1.214 60 V CA -0.915 61.219 62.300 -0.277 0.000 0.984 60 V CB 1.976 33.669 31.823 -0.218 0.000 1.054 60 V HN 0.681 nan 8.190 nan 0.000 0.430 61 L N 4.000 125.042 121.223 -0.301 0.000 2.354 61 L HA 0.693 5.036 4.340 0.005 0.000 0.269 61 L C -1.226 175.446 176.870 -0.329 0.000 1.005 61 L CA -0.791 53.843 54.840 -0.344 0.000 0.819 61 L CB 2.286 43.981 42.059 -0.608 0.000 1.311 61 L HN 0.588 nan 8.230 nan 0.000 0.423 62 D N 1.411 121.647 120.400 -0.274 0.000 2.233 62 D HA 0.462 5.105 4.640 0.005 0.000 0.240 62 D C -0.883 175.217 176.300 -0.334 0.000 1.074 62 D CA -0.097 53.740 54.000 -0.273 0.000 0.838 62 D CB 1.715 42.416 40.800 -0.166 0.000 1.124 62 D HN 0.336 nan 8.370 nan 0.000 0.475 63 C N 1.207 120.170 119.300 -0.561 0.000 2.889 63 C HA 0.694 5.157 4.460 0.005 0.000 0.307 63 C C -0.093 174.576 174.990 -0.535 0.000 1.251 63 C CA -0.827 57.803 59.018 -0.647 0.000 1.593 63 C CB 2.385 29.351 27.740 -1.289 0.000 2.104 63 C HN 0.618 nan 8.230 nan 0.000 0.476 64 E N 0.588 120.710 120.200 -0.130 0.000 2.290 64 E HA 0.476 4.828 4.350 0.005 0.000 0.274 64 E C -1.519 175.293 176.600 0.353 0.000 0.889 64 E CA -0.270 56.187 56.400 0.096 0.000 0.760 64 E CB 1.941 31.677 29.700 0.060 0.000 1.206 64 E HN 0.520 nan 8.360 nan 0.000 0.419 65 V N 6.105 126.288 119.914 0.448 0.000 2.572 65 V HA 0.037 4.160 4.120 0.005 0.000 0.291 65 V C 1.178 177.467 176.094 0.326 0.000 1.039 65 V CA 0.500 63.087 62.300 0.479 0.000 1.055 65 V CB 0.835 32.867 31.823 0.347 0.000 0.969 65 V HN 0.762 nan 8.190 nan 0.000 0.482 66 L N 3.620 125.042 121.223 0.331 0.000 2.467 66 L HA 0.553 4.895 4.340 0.005 0.000 0.213 66 L C 0.837 177.827 176.870 0.199 0.000 1.053 66 L CA 0.700 55.674 54.840 0.223 0.000 0.847 66 L CB 0.214 42.387 42.059 0.191 0.000 1.075 66 L HN 0.727 nan 8.230 nan 0.000 0.479 67 A N -0.139 122.826 122.820 0.241 0.000 2.549 67 A HA 0.720 5.043 4.320 0.005 0.000 0.297 67 A C -1.420 176.336 177.584 0.286 0.000 1.061 67 A CA -0.354 51.812 52.037 0.215 0.000 0.690 67 A CB 2.031 21.133 19.000 0.169 0.000 1.287 67 A HN -0.177 nan 8.150 nan 0.000 0.402 68 V N 1.447 121.517 119.914 0.261 0.000 2.567 68 V HA 0.529 4.652 4.120 0.005 0.000 0.298 68 V C -0.576 175.660 176.094 0.238 0.000 1.047 68 V CA -0.267 62.242 62.300 0.347 0.000 0.880 68 V CB 1.607 33.639 31.823 0.349 0.000 1.009 68 V HN 0.964 nan 8.190 nan 0.000 0.429 69 E N 6.050 126.375 120.200 0.208 0.000 2.518 69 E HA 0.425 4.778 4.350 0.005 0.000 0.240 69 E C -2.811 173.585 176.600 -0.341 0.000 0.996 69 E CA -2.097 54.298 56.400 -0.009 0.000 0.768 69 E CB 2.065 31.771 29.700 0.011 0.000 1.329 69 E HN 0.403 nan 8.360 nan 0.000 0.408 70 P HA -0.164 nan 4.420 nan 0.000 0.258 70 P C -0.557 176.027 177.300 -1.194 0.000 1.136 70 P CA 0.779 63.219 63.100 -1.100 0.000 0.761 70 P CB 0.224 31.638 31.700 -0.477 0.000 0.724 71 N N 1.182 118.712 118.700 -1.950 0.000 2.815 71 N HA -0.225 4.518 4.740 0.005 0.000 0.247 71 N C 0.556 175.864 175.510 -0.337 0.000 1.030 71 N CA 1.666 54.262 53.050 -0.756 0.000 0.881 71 N CB -0.931 37.309 38.487 -0.412 0.000 1.134 71 N HN 0.580 nan 8.380 nan 0.000 0.582 72 K N -1.242 118.934 120.400 -0.373 0.000 2.509 72 K HA 0.189 4.512 4.320 0.005 0.000 0.205 72 K C 0.039 176.700 176.600 0.102 0.000 1.336 72 K CA 0.760 57.001 56.287 -0.077 0.000 0.912 72 K CB 0.636 33.079 32.500 -0.095 0.000 1.568 72 K HN 0.009 nan 8.250 nan 0.000 0.475 73 T N 1.449 116.097 114.554 0.158 0.000 2.909 73 T HA 0.559 4.912 4.350 0.005 0.000 0.299 73 T C -1.841 173.158 174.700 0.499 0.000 1.073 73 T CA -0.625 61.650 62.100 0.291 0.000 0.999 73 T CB 2.229 71.198 68.868 0.169 0.000 1.098 73 T HN -0.002 nan 8.240 nan 0.000 0.477 74 L N 1.988 123.492 121.223 0.469 0.000 2.505 74 L HA 0.815 5.158 4.340 0.005 0.000 0.266 74 L C -1.073 176.012 176.870 0.359 0.000 0.954 74 L CA -0.104 55.027 54.840 0.485 0.000 0.852 74 L CB 2.071 44.380 42.059 0.416 0.000 1.282 74 L HN 0.693 nan 8.230 nan 0.000 0.403 75 S N 3.886 119.782 115.700 0.327 0.000 2.549 75 S HA 0.928 5.401 4.470 0.005 0.000 0.280 75 S C -1.665 173.149 174.600 0.356 0.000 1.109 75 S CA -0.296 58.003 58.200 0.165 0.000 0.905 75 S CB 1.081 64.344 63.200 0.106 0.000 1.081 75 S HN 0.735 nan 8.310 nan 0.000 0.477 76 Y N -0.689 119.797 120.300 0.310 0.000 2.592 76 Y HA 0.616 5.185 4.550 0.031 0.000 0.334 76 Y C -0.086 175.979 175.900 0.276 0.000 1.136 76 Y CA -1.145 57.167 58.100 0.353 0.000 1.042 76 Y CB 0.266 39.078 38.460 0.586 0.000 1.325 76 Y HN 0.617 nan 8.280 nan 0.000 0.457 77 T N -1.195 113.608 114.554 0.414 0.000 2.860 77 T HA 0.140 4.492 4.350 0.005 0.000 0.299 77 T C -0.904 174.043 174.700 0.411 0.000 1.045 77 T CA -0.245 62.025 62.100 0.283 0.000 1.071 77 T CB 1.189 70.143 68.868 0.143 0.000 0.985 77 T HN 0.890 nan 8.240 nan 0.000 0.537 78 W N 3.436 124.793 121.300 0.095 0.000 2.451 78 W HA 0.350 5.026 4.660 0.026 0.000 0.285 78 W C -1.685 174.853 176.519 0.031 0.000 1.024 78 W CA -0.827 56.581 57.345 0.105 0.000 1.421 78 W CB 0.570 30.133 29.460 0.172 0.000 1.319 78 W HN 0.719 nan 8.180 nan 0.000 0.366 79 N N 3.616 122.366 118.700 0.084 0.000 2.381 79 N HA 0.672 5.414 4.740 0.005 0.000 0.294 79 N C -1.601 173.908 175.510 -0.000 0.000 1.216 79 N CA -0.656 52.431 53.050 0.061 0.000 0.803 79 N CB 2.583 41.089 38.487 0.032 0.000 1.372 79 N HN 0.463 nan 8.380 nan 0.000 0.500 80 L N 0.508 121.764 121.223 0.055 0.000 2.596 80 L HA 0.579 4.922 4.340 0.005 0.000 0.265 80 L C -1.081 175.852 176.870 0.105 0.000 0.962 80 L CA -0.556 54.319 54.840 0.058 0.000 0.891 80 L CB 1.203 43.316 42.059 0.091 0.000 1.248 80 L HN 0.689 nan 8.230 nan 0.000 0.410 81 A N 3.952 126.816 122.820 0.073 0.000 2.404 81 A HA 0.499 4.822 4.320 0.005 0.000 0.273 81 A C -0.873 176.796 177.584 0.142 0.000 1.144 81 A CA 0.081 52.170 52.037 0.087 0.000 0.806 81 A CB -0.001 19.018 19.000 0.033 0.000 1.080 81 A HN 0.766 nan 8.150 nan 0.000 0.509 82 H N 1.637 120.751 119.070 0.073 0.000 2.894 82 H HA 0.234 4.793 4.556 0.005 0.000 0.367 82 H C 0.483 175.867 175.328 0.093 0.000 1.144 82 H CA -0.345 55.757 56.048 0.091 0.000 1.180 82 H CB 1.785 31.642 29.762 0.158 0.000 1.758 82 H HN 0.864 nan 8.280 nan 0.000 0.541 83 Q N 1.372 121.171 119.800 -0.002 0.000 2.135 83 Q HA -0.126 4.217 4.340 0.005 0.000 0.204 83 Q C -0.096 176.055 176.000 0.252 0.000 0.981 83 Q CA 1.278 57.131 55.803 0.084 0.000 0.856 83 Q CB 0.228 28.951 28.738 -0.024 0.000 0.902 83 Q HN 0.463 nan 8.270 nan 0.000 0.425 84 D N 0.112 120.851 120.400 0.564 0.000 2.325 84 D HA 0.028 4.671 4.640 0.005 0.000 0.251 84 D C -1.747 174.703 176.300 0.250 0.000 1.196 84 D CA -2.227 52.000 54.000 0.380 0.000 0.866 84 D CB 1.335 42.399 40.800 0.440 0.000 1.101 84 D HN 0.058 nan 8.370 nan 0.000 0.476 85 P HA -0.176 nan 4.420 nan 0.000 0.220 85 P C 0.934 178.238 177.300 0.007 0.000 1.144 85 P CA 0.812 63.957 63.100 0.075 0.000 0.800 85 P CB 0.209 31.939 31.700 0.049 0.000 0.772 86 A N -1.307 121.459 122.820 -0.090 0.000 2.015 86 A HA -0.065 4.258 4.320 0.005 0.000 0.219 86 A C 1.639 178.946 177.584 -0.462 0.000 1.163 86 A CA 1.097 52.947 52.037 -0.312 0.000 0.646 86 A CB -1.188 17.515 19.000 -0.497 0.000 0.806 86 A HN 0.135 nan 8.150 nan 0.000 0.448 87 F N -0.944 118.976 119.950 -0.050 0.000 2.727 87 F HA 0.194 4.723 4.527 0.003 0.000 0.302 87 F C 0.433 176.247 175.800 0.024 0.000 1.107 87 F CA -0.731 57.211 58.000 -0.096 0.000 1.277 87 F CB 0.074 38.797 39.000 -0.463 0.000 1.079 87 F HN 0.086 nan 8.300 nan 0.000 0.594 88 D N 2.093 122.627 120.400 0.223 0.000 2.429 88 D HA 0.072 4.715 4.640 0.005 0.000 0.253 88 D C -0.434 175.956 176.300 0.150 0.000 1.294 88 D CA 0.214 54.336 54.000 0.203 0.000 1.063 88 D CB -0.077 40.823 40.800 0.167 0.000 1.096 88 D HN -0.072 nan 8.370 nan 0.000 0.516 89 L N 3.810 125.132 121.223 0.166 0.000 2.305 89 L HA 0.466 4.809 4.340 0.005 0.000 0.281 89 L C -0.435 176.490 176.870 0.092 0.000 1.085 89 L CA -0.146 54.778 54.840 0.140 0.000 0.813 89 L CB 0.995 43.185 42.059 0.218 0.000 1.157 89 L HN 0.341 nan 8.230 nan 0.000 0.436 90 R N 3.526 124.045 120.500 0.031 0.000 2.507 90 R HA 0.657 4.999 4.340 0.005 0.000 0.298 90 R C -1.528 174.737 176.300 -0.059 0.000 1.087 90 R CA 0.011 56.120 56.100 0.015 0.000 0.917 90 R CB 1.041 31.350 30.300 0.016 0.000 1.173 90 R HN 0.902 nan 8.270 nan 0.000 0.472 91 S N 1.231 116.916 115.700 -0.026 0.000 2.625 91 S HA 0.596 5.068 4.470 0.005 0.000 0.271 91 S C -1.327 173.269 174.600 -0.007 0.000 1.161 91 S CA -0.759 57.370 58.200 -0.119 0.000 0.820 91 S CB 2.185 65.169 63.200 -0.360 0.000 1.137 91 S HN 0.163 nan 8.310 nan 0.000 0.470 92 V N 1.354 121.227 119.914 -0.068 0.000 2.487 92 V HA 0.602 4.725 4.120 0.005 0.000 0.298 92 V C -0.800 175.202 176.094 -0.154 0.000 1.028 92 V CA -0.632 61.646 62.300 -0.037 0.000 0.860 92 V CB 1.640 33.446 31.823 -0.028 0.000 0.991 92 V HN 0.818 nan 8.190 nan 0.000 0.427 93 V N 4.007 123.795 119.914 -0.211 0.000 2.370 93 V HA 0.553 4.675 4.120 0.005 0.000 0.283 93 V C 0.153 175.896 176.094 -0.585 0.000 1.023 93 V CA -0.100 61.897 62.300 -0.505 0.000 0.857 93 V CB 1.933 33.405 31.823 -0.584 0.000 0.985 93 V HN 0.970 nan 8.190 nan 0.000 0.443 94 T N 5.798 119.993 114.554 -0.599 0.000 2.841 94 T HA 0.625 4.978 4.350 0.005 0.000 0.285 94 T C -0.772 173.625 174.700 -0.506 0.000 0.991 94 T CA -0.184 61.676 62.100 -0.401 0.000 0.966 94 T CB 0.774 69.539 68.868 -0.171 0.000 0.962 94 T HN 0.257 nan 8.240 nan 0.000 0.438 95 F N 1.725 121.624 119.950 -0.085 0.000 2.421 95 F HA 0.558 5.082 4.527 -0.005 0.000 0.337 95 F C 0.966 176.781 175.800 0.024 0.000 1.105 95 F CA -0.685 57.286 58.000 -0.049 0.000 1.049 95 F CB 1.726 40.715 39.000 -0.018 0.000 1.139 95 F HN 0.325 nan 8.300 nan 0.000 0.479 96 T N 4.704 119.365 114.554 0.177 0.000 2.840 96 T HA 0.561 4.914 4.350 0.005 0.000 0.287 96 T C -0.843 173.938 174.700 0.135 0.000 0.991 96 T CA -0.533 61.652 62.100 0.142 0.000 0.964 96 T CB 0.877 69.797 68.868 0.086 0.000 0.954 96 T HN 0.133 nan 8.240 nan 0.000 0.438 97 L N 3.382 124.688 121.223 0.138 0.000 2.282 97 L HA 0.561 4.904 4.340 0.005 0.000 0.288 97 L C 0.464 177.383 176.870 0.082 0.000 1.033 97 L CA -0.158 54.746 54.840 0.106 0.000 0.807 97 L CB 1.445 43.579 42.059 0.125 0.000 1.209 97 L HN 0.604 nan 8.230 nan 0.000 0.423 98 T N 4.139 118.750 114.554 0.095 0.000 2.864 98 T HA 0.420 4.773 4.350 0.005 0.000 0.299 98 T C -2.582 172.149 174.700 0.051 0.000 1.011 98 T CA -1.328 60.809 62.100 0.061 0.000 0.975 98 T CB 1.557 70.453 68.868 0.047 0.000 0.962 98 T HN 0.200 nan 8.240 nan 0.000 0.448 99 P HA 0.201 nan 4.420 nan 0.000 0.265 99 P C -0.064 177.243 177.300 0.011 0.000 1.193 99 P CA -0.012 63.097 63.100 0.014 0.000 0.765 99 P CB 0.416 32.116 31.700 -0.001 0.000 0.823 100 T N 0.012 114.574 114.554 0.014 0.000 2.887 100 T HA 0.489 4.841 4.350 0.005 0.000 0.292 100 T C -2.156 172.543 174.700 -0.002 0.000 1.087 100 T CA -2.152 59.952 62.100 0.007 0.000 1.009 100 T CB 1.099 69.979 68.868 0.021 0.000 1.203 100 T HN -0.011 nan 8.240 nan 0.000 0.518 101 P HA -0.061 nan 4.420 nan 0.000 0.216 101 P C 1.488 178.779 177.300 -0.015 0.000 1.150 101 P CA 1.528 64.622 63.100 -0.011 0.000 0.837 101 P CB -0.087 31.606 31.700 -0.011 0.000 0.786 102 T N -5.827 108.717 114.554 -0.018 0.000 3.086 102 T HA 0.518 4.871 4.350 0.005 0.000 0.250 102 T C 0.945 175.620 174.700 -0.043 0.000 1.074 102 T CA 0.463 62.544 62.100 -0.032 0.000 0.988 102 T CB 0.282 69.130 68.868 -0.034 0.000 0.988 102 T HN 0.226 nan 8.240 nan 0.000 0.530 103 G N 0.592 109.378 108.800 -0.023 0.000 2.492 103 G HA2 0.395 4.357 3.960 0.005 0.000 0.065 103 G HA3 0.395 4.357 3.960 0.005 0.000 0.065 103 G C -1.276 173.629 174.900 0.008 0.000 0.956 103 G CA -0.048 45.041 45.100 -0.017 0.000 1.223 103 G HN 0.476 nan 8.290 nan 0.000 0.511 104 T N 0.768 115.330 114.554 0.013 0.000 3.032 104 T HA 0.518 4.871 4.350 0.005 0.000 0.312 104 T C -1.495 173.220 174.700 0.025 0.000 1.078 104 T CA -0.525 61.591 62.100 0.027 0.000 1.028 104 T CB 1.770 70.650 68.868 0.018 0.000 1.091 104 T HN 0.727 nan 8.240 nan 0.000 0.457 105 H N 3.256 122.303 119.070 -0.037 0.000 2.604 105 H HA 0.562 5.089 4.556 -0.048 0.000 0.306 105 H C -1.324 173.968 175.328 -0.061 0.000 1.075 105 H CA -0.652 55.366 56.048 -0.049 0.000 1.357 105 H CB 0.962 30.703 29.762 -0.035 0.000 1.426 105 H HN 0.413 nan 8.280 nan 0.000 0.470 106 L N 6.082 127.029 121.223 -0.461 0.000 2.322 106 L HA 0.444 4.786 4.340 0.005 0.000 0.281 106 L C -0.328 176.315 176.870 -0.379 0.000 1.014 106 L CA -0.422 54.221 54.840 -0.329 0.000 0.815 106 L CB 1.174 42.989 42.059 -0.407 0.000 1.247 106 L HN 0.736 nan 8.230 nan 0.000 0.421 110 Q N 2.719 122.358 119.800 -0.268 0.000 2.363 110 Q HA 0.492 4.835 4.340 0.005 0.000 0.265 110 Q C -1.244 174.755 176.000 -0.001 0.000 1.032 110 Q CA -0.387 55.292 55.803 -0.206 0.000 0.746 110 Q CB 1.250 29.877 28.738 -0.185 0.000 1.237 110 Q HN 0.558 nan 8.270 nan 0.000 0.475 111 S N 1.624 117.276 115.700 -0.080 0.000 2.664 111 S HA 0.926 5.399 4.470 0.005 0.000 0.304 111 S C 0.654 175.160 174.600 -0.157 0.000 1.099 111 S CA 0.017 58.206 58.200 -0.020 0.000 1.003 111 S CB 1.860 65.055 63.200 -0.008 0.000 1.092 111 S HN 1.071 nan 8.310 nan 0.000 0.525 112 G N -0.423 108.317 108.800 -0.100 0.000 2.227 112 G HA2 -0.117 3.846 3.960 0.005 0.000 0.168 112 G HA3 -0.117 3.846 3.960 0.005 0.000 0.168 112 G C -0.306 174.508 174.900 -0.144 0.000 1.006 112 G CA -0.731 44.283 45.100 -0.144 0.000 0.684 112 G HN 0.581 nan 8.290 nan 0.000 0.489 113 F N 2.794 122.788 119.950 0.074 0.000 2.541 113 F HA 0.548 5.070 4.527 -0.007 0.000 0.378 113 F C 1.442 177.257 175.800 0.025 0.000 1.068 113 F CA -0.031 58.019 58.000 0.084 0.000 1.199 113 F CB 0.510 39.612 39.000 0.170 0.000 1.091 113 F HN 0.012 nan 8.300 nan 0.000 0.555 114 R N 5.273 125.882 120.500 0.182 0.000 2.560 114 R HA 0.184 4.527 4.340 0.005 0.000 0.270 114 R C -1.355 174.979 176.300 0.056 0.000 1.074 114 R CA -1.377 54.775 56.100 0.086 0.000 1.140 114 R CB 0.143 30.479 30.300 0.060 0.000 1.073 114 R HN 0.348 nan 8.270 nan 0.000 0.527 115 P HA -0.130 nan 4.420 nan 0.000 0.230 115 P C -0.449 176.838 177.300 -0.022 0.000 1.158 115 P CA 1.197 64.281 63.100 -0.028 0.000 0.769 115 P CB 0.105 31.787 31.700 -0.031 0.000 0.807 116 D N -1.710 118.688 120.400 -0.003 0.000 2.368 116 D HA 0.007 4.650 4.640 0.005 0.000 0.218 116 D C 0.633 176.922 176.300 -0.018 0.000 1.112 116 D CA -0.092 53.900 54.000 -0.013 0.000 0.834 116 D CB -0.269 40.526 40.800 -0.009 0.000 0.953 116 D HN 0.124 nan 8.370 nan 0.000 0.505 117 Q N 0.464 120.272 119.800 0.013 0.000 2.628 117 Q HA 0.293 4.636 4.340 0.005 0.000 0.397 117 Q C 0.790 176.814 176.000 0.041 0.000 0.916 117 Q CA -0.563 55.259 55.803 0.032 0.000 1.071 117 Q CB 0.849 29.672 28.738 0.143 0.000 1.367 117 Q HN 0.056 nan 8.270 nan 0.000 0.404 118 R N 0.539 121.034 120.500 -0.009 0.000 2.091 118 R HA -0.073 4.270 4.340 0.005 0.000 0.238 118 R C 1.578 177.885 176.300 0.012 0.000 1.136 118 R CA 1.127 57.227 56.100 -0.000 0.000 0.959 118 R CB 0.007 30.294 30.300 -0.022 0.000 0.856 118 R HN 0.301 nan 8.270 nan 0.000 0.437 119 R N 0.568 121.053 120.500 -0.026 0.000 2.115 119 R HA 0.030 4.372 4.340 0.005 0.000 0.230 119 R C 2.110 178.413 176.300 0.005 0.000 1.111 119 R CA 1.265 57.351 56.100 -0.024 0.000 0.976 119 R CB -0.792 29.473 30.300 -0.059 0.000 0.870 119 R HN 0.247 nan 8.270 nan 0.000 0.445 120 A N 0.200 123.045 122.820 0.043 0.000 1.897 120 A HA -0.168 4.154 4.320 0.005 0.000 0.215 120 A C 2.070 179.577 177.584 -0.128 0.000 1.181 120 A CA 0.917 53.039 52.037 0.142 0.000 0.620 120 A CB -0.657 18.562 19.000 0.365 0.000 0.821 120 A HN 0.329 nan 8.150 nan 0.000 0.443 121 Y N 0.857 120.886 120.300 -0.452 0.000 2.114 121 Y HA -0.077 4.475 4.550 0.002 0.000 0.284 121 Y C 2.482 178.102 175.900 -0.466 0.000 1.143 121 Y CA 1.657 59.247 58.100 -0.849 0.000 1.135 121 Y CB -0.826 37.339 38.460 -0.492 0.000 0.980 121 Y HN 0.219 nan 8.280 nan 0.000 0.499 122 G N -0.823 107.838 108.800 -0.231 0.000 2.422 122 G HA2 -0.204 3.759 3.960 0.005 0.000 0.218 122 G HA3 -0.204 3.759 3.960 0.005 0.000 0.218 122 G C 1.884 176.662 174.900 -0.204 0.000 1.146 122 G CA 0.701 45.669 45.100 -0.219 0.000 0.769 122 G HN 0.630 nan 8.290 nan 0.000 0.547 123 G N 1.020 109.736 108.800 -0.140 0.000 2.422 123 G HA2 0.059 4.022 3.960 0.005 0.000 0.218 123 G HA3 0.059 4.022 3.960 0.005 0.000 0.218 123 G C 1.985 176.818 174.900 -0.112 0.000 1.146 123 G CA 1.441 46.491 45.100 -0.085 0.000 0.769 123 G HN 0.613 nan 8.290 nan 0.000 0.547 124 A N 0.244 122.981 122.820 -0.139 0.000 1.968 124 A HA 0.188 4.511 4.320 0.005 0.000 0.217 124 A C 1.648 179.207 177.584 -0.041 0.000 1.169 124 A CA 0.831 52.845 52.037 -0.038 0.000 0.638 124 A CB -0.115 18.928 19.000 0.070 0.000 0.812 124 A HN 0.370 nan 8.150 nan 0.000 0.446 128 W N 1.807 122.971 121.300 -0.227 0.000 2.388 128 W HA 0.152 4.865 4.660 0.089 0.000 0.294 128 W C -0.531 175.756 176.519 -0.387 0.000 1.212 128 W CA 1.905 59.080 57.345 -0.283 0.000 1.271 128 W CB -0.652 28.584 29.460 -0.374 0.000 1.126 128 W HN 0.280 nan 8.180 nan 0.000 0.535 129 P HA -0.209 nan 4.420 nan 0.000 0.218 129 P C 1.086 178.419 177.300 0.054 0.000 1.149 129 P CA 1.940 65.086 63.100 0.076 0.000 0.817 129 P CB -0.088 31.641 31.700 0.049 0.000 0.785 130 Q N -1.991 117.756 119.800 -0.088 0.000 2.079 130 Q HA -0.120 4.223 4.340 0.005 0.000 0.200 130 Q C 1.839 177.854 176.000 0.026 0.000 0.974 130 Q CA 1.215 56.957 55.803 -0.103 0.000 0.840 130 Q CB -0.560 28.009 28.738 -0.281 0.000 0.898 130 Q HN 0.225 nan 8.270 nan 0.000 0.430 131 F N -0.273 119.703 119.950 0.042 0.000 2.134 131 F HA -0.160 4.365 4.527 -0.002 0.000 0.299 131 F C 1.914 177.933 175.800 0.364 0.000 1.097 131 F CA 0.769 58.898 58.000 0.215 0.000 1.264 131 F CB -0.542 38.556 39.000 0.163 0.000 1.001 131 F HN 0.036 nan 8.300 nan 0.000 0.479 132 F N 0.444 120.636 119.950 0.403 0.000 2.293 132 F HA -0.112 4.406 4.527 -0.016 0.000 0.300 132 F C 2.340 178.192 175.800 0.085 0.000 1.086 132 F CA 0.620 58.714 58.000 0.157 0.000 1.375 132 F CB -1.132 37.951 39.000 0.139 0.000 1.045 132 F HN 0.033 nan 8.300 nan 0.000 0.516 133 E N 0.603 120.983 120.200 0.300 0.000 2.077 133 E HA -0.179 4.174 4.350 0.005 0.000 0.193 133 E C 2.082 178.783 176.600 0.168 0.000 0.989 133 E CA 1.023 57.532 56.400 0.180 0.000 0.800 133 E CB -0.249 29.529 29.700 0.130 0.000 0.746 133 E HN 0.414 nan 8.360 nan 0.000 0.452 134 K N 0.455 120.994 120.400 0.231 0.000 2.217 134 K HA -0.097 4.225 4.320 0.005 0.000 0.202 134 K C 2.145 178.879 176.600 0.224 0.000 1.051 134 K CA 0.348 56.779 56.287 0.241 0.000 0.952 134 K CB -0.060 32.636 32.500 0.328 0.000 0.736 134 K HN -0.005 nan 8.250 nan 0.000 0.453 135 L N 1.779 123.102 121.223 0.166 0.000 2.044 135 L HA -0.112 4.231 4.340 0.005 0.000 0.205 135 L C 1.765 178.561 176.870 -0.124 0.000 1.075 135 L CA 1.812 56.563 54.840 -0.148 0.000 0.747 135 L CB -0.209 41.550 42.059 -0.499 0.000 0.903 135 L HN 0.081 nan 8.230 nan 0.000 0.435 136 E N -0.831 119.345 120.200 -0.041 0.000 2.150 136 E HA -0.279 4.073 4.350 0.005 0.000 0.193 136 E C 2.050 178.653 176.600 0.005 0.000 0.985 136 E CA 1.166 57.552 56.400 -0.022 0.000 0.814 136 E CB -0.110 29.607 29.700 0.029 0.000 0.752 136 E HN 0.675 nan 8.360 nan 0.000 0.466 137 Q N 0.861 120.683 119.800 0.037 0.000 2.079 137 Q HA -0.197 4.146 4.340 0.005 0.000 0.200 137 Q C 2.327 178.341 176.000 0.024 0.000 0.974 137 Q CA 1.018 56.849 55.803 0.047 0.000 0.840 137 Q CB -0.045 28.735 28.738 0.071 0.000 0.898 137 Q HN 0.234 nan 8.270 nan 0.000 0.430 138 L N 0.732 121.966 121.223 0.018 0.000 2.017 138 L HA -0.163 4.180 4.340 0.005 0.000 0.208 138 L C 2.114 178.937 176.870 -0.080 0.000 1.073 138 L CA 1.667 56.507 54.840 0.001 0.000 0.745 138 L CB -0.543 41.542 42.059 0.043 0.000 0.894 138 L HN 0.331 nan 8.230 nan 0.000 0.432 139 L N -0.536 120.573 121.223 -0.190 0.000 2.127 139 L HA -0.213 4.130 4.340 0.005 0.000 0.211 139 L C 2.144 178.813 176.870 -0.335 0.000 1.089 139 L CA 1.237 55.819 54.840 -0.429 0.000 0.757 139 L CB -0.815 40.759 42.059 -0.809 0.000 0.899 139 L HN 0.351 nan 8.230 nan 0.000 0.434 140 D N -0.018 120.333 120.400 -0.082 0.000 2.137 140 D HA -0.122 4.521 4.640 0.005 0.000 0.202 140 D C 2.185 178.515 176.300 0.049 0.000 0.970 140 D CA 1.020 55.070 54.000 0.083 0.000 0.837 140 D CB -0.033 40.834 40.800 0.110 0.000 0.981 140 D HN 0.410 nan 8.370 nan 0.000 0.475 141 R N 0.746 121.260 120.500 0.023 0.000 2.236 141 R HA -0.001 4.341 4.340 0.005 0.000 0.208 141 R C 1.394 177.707 176.300 0.022 0.000 1.036 141 R CA 1.361 57.477 56.100 0.027 0.000 1.001 141 R CB -0.558 29.760 30.300 0.029 0.000 0.896 141 R HN 0.087 nan 8.270 nan 0.000 0.464 142 T N -2.848 111.708 114.554 0.004 0.000 3.145 142 T HA 0.093 4.446 4.350 0.005 0.000 0.255 142 T C -0.198 174.513 174.700 0.017 0.000 1.039 142 T CA -0.467 61.637 62.100 0.006 0.000 0.928 142 T CB 0.081 68.942 68.868 -0.011 0.000 1.029 142 T HN 0.228 nan 8.240 nan 0.000 0.554 143 D N 0.411 120.833 120.400 0.038 0.000 2.229 143 D HA 0.488 5.131 4.640 0.005 0.000 0.249 143 D C 0.311 176.646 176.300 0.058 0.000 1.027 143 D CA -0.801 53.242 54.000 0.073 0.000 0.923 143 D CB 0.971 41.865 40.800 0.156 0.000 1.174 143 D HN 0.100 nan 8.370 nan 0.000 0.443 144 L N 0.000 121.255 121.223 0.054 0.000 2.949 144 L HA 0.000 4.343 4.340 0.005 0.000 0.249 144 L CA 0.000 54.864 54.840 0.039 0.000 0.813 144 L CB 0.000 42.079 42.059 0.034 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502