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 3nje_1_B DATA FIRST_RESID 37 DATA SEQUENCE QEQRMRELVR AMGALERDLT QAVERPVRDE LGDNRGAFLS EGENDQIVEF DATA SEQUENCE TRGGWRNPLG QARSRLQRVR WSLSGETLER RYWLVLDRAQ DSKPRVQQVL DATA SEQUENCE DGVTALSWRF LDKEHNWQGH WPTDEGSEEE RLESLPLAVE MTLEHRHYGK DATA SEQUENCE LVRVWRLLDP PLKQ 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 37 Q HA 0.000 nan 4.340 nan 0.000 0.214 37 Q C 0.000 176.024 176.000 0.041 0.000 1.003 37 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 37 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 38 E N 0.877 121.094 120.200 0.028 0.000 2.106 38 E HA -0.230 4.120 4.350 0.001 0.000 0.192 38 E C 1.642 178.264 176.600 0.037 0.000 0.984 38 E CA 1.308 57.726 56.400 0.031 0.000 0.806 38 E CB 0.242 29.954 29.700 0.021 0.000 0.750 38 E HN 0.133 nan 8.360 nan 0.000 0.458 39 Q N 0.996 120.816 119.800 0.034 0.000 2.046 39 Q HA -0.140 4.200 4.340 0.001 0.000 0.200 39 Q C 2.006 178.044 176.000 0.064 0.000 0.975 39 Q CA 1.506 57.333 55.803 0.040 0.000 0.836 39 Q CB 0.094 28.849 28.738 0.029 0.000 0.896 39 Q HN 0.016 nan 8.270 nan 0.000 0.428 40 R N 0.270 120.818 120.500 0.080 0.000 2.092 40 R HA -0.082 4.259 4.340 0.001 0.000 0.231 40 R C 2.367 178.785 176.300 0.197 0.000 1.119 40 R CA 1.744 57.932 56.100 0.145 0.000 0.970 40 R CB -1.034 29.330 30.300 0.108 0.000 0.864 40 R HN 0.639 nan 8.270 nan 0.000 0.440 41 M N -0.355 119.343 119.600 0.163 0.000 2.175 41 M HA -0.017 4.463 4.480 0.001 0.000 0.264 41 M C 2.062 178.356 176.300 -0.011 0.000 1.063 41 M CA 1.629 56.934 55.300 0.007 0.000 1.119 41 M CB -0.443 32.138 32.600 -0.032 0.000 1.377 41 M HN -0.119 nan 8.290 nan 0.000 0.415 42 R N 0.944 121.460 120.500 0.026 0.000 2.081 42 R HA -0.067 4.274 4.340 0.001 0.000 0.235 42 R C 2.164 178.492 176.300 0.046 0.000 1.131 42 R CA 1.929 58.045 56.100 0.027 0.000 0.960 42 R CB -0.412 29.907 30.300 0.032 0.000 0.856 42 R HN 0.597 nan 8.270 nan 0.000 0.436 43 E N 0.649 120.891 120.200 0.069 0.000 2.058 43 E HA -0.227 4.123 4.350 0.001 0.000 0.194 43 E C 1.975 178.636 176.600 0.101 0.000 0.997 43 E CA 1.160 57.616 56.400 0.094 0.000 0.801 43 E CB -0.126 29.645 29.700 0.118 0.000 0.746 43 E HN 0.098 nan 8.360 nan 0.000 0.450 44 L N 0.649 121.918 121.223 0.077 0.000 2.017 44 L HA -0.179 4.161 4.340 0.001 0.000 0.208 44 L C 2.246 179.141 176.870 0.042 0.000 1.073 44 L CA 1.408 56.277 54.840 0.049 0.000 0.745 44 L CB -0.400 41.616 42.059 -0.071 0.000 0.894 44 L HN -0.046 nan 8.230 nan 0.000 0.432 45 V N -0.020 119.902 119.914 0.013 0.000 2.287 45 V HA -0.350 3.771 4.120 0.001 0.000 0.248 45 V C 2.786 178.920 176.094 0.066 0.000 1.053 45 V CA 2.316 64.632 62.300 0.028 0.000 1.027 45 V CB -0.756 31.072 31.823 0.008 0.000 0.646 45 V HN 0.527 nan 8.190 nan 0.000 0.447 46 R N 0.001 120.546 120.500 0.075 0.000 2.083 46 R HA -0.167 4.174 4.340 0.001 0.000 0.237 46 R C 2.298 178.683 176.300 0.142 0.000 1.137 46 R CA 1.772 57.928 56.100 0.095 0.000 0.951 46 R CB -0.563 29.790 30.300 0.088 0.000 0.851 46 R HN 0.504 nan 8.270 nan 0.000 0.434 47 A N 0.410 123.334 122.820 0.174 0.000 1.877 47 A HA -0.159 4.161 4.320 0.001 0.000 0.216 47 A C 2.113 179.828 177.584 0.219 0.000 1.186 47 A CA 1.500 53.704 52.037 0.278 0.000 0.620 47 A CB -0.366 18.808 19.000 0.291 0.000 0.822 47 A HN 0.270 nan 8.150 nan 0.000 0.443 48 M N -0.398 119.290 119.600 0.147 0.000 2.229 48 M HA -0.068 4.412 4.480 0.001 0.000 0.264 48 M C 2.285 178.632 176.300 0.078 0.000 1.063 48 M CA 1.325 56.706 55.300 0.134 0.000 1.114 48 M CB -1.898 30.826 32.600 0.206 0.000 1.387 48 M HN 0.477 nan 8.290 nan 0.000 0.420 49 G N 0.065 108.919 108.800 0.089 0.000 2.418 49 G HA2 -0.079 3.881 3.960 0.001 0.000 0.217 49 G HA3 -0.079 3.881 3.960 0.001 0.000 0.217 49 G C 1.681 176.597 174.900 0.028 0.000 1.158 49 G CA 1.198 46.332 45.100 0.057 0.000 0.771 49 G HN 0.532 nan 8.290 nan 0.000 0.545 50 A N 0.373 123.256 122.820 0.105 0.000 1.902 50 A HA 0.069 4.389 4.320 0.001 0.000 0.217 50 A C 2.347 180.025 177.584 0.156 0.000 1.181 50 A CA 1.700 53.847 52.037 0.185 0.000 0.623 50 A CB -0.442 18.760 19.000 0.336 0.000 0.818 50 A HN 0.451 nan 8.150 nan 0.000 0.443 51 L N 0.209 121.380 121.223 -0.087 0.000 2.046 51 L HA -0.130 4.210 4.340 0.001 0.000 0.208 51 L C 2.235 178.717 176.870 -0.647 0.000 1.077 51 L CA 2.698 57.188 54.840 -0.584 0.000 0.747 51 L CB -0.744 40.676 42.059 -1.066 0.000 0.896 51 L HN 0.622 nan 8.230 nan 0.000 0.432 52 E N -0.618 119.138 120.200 -0.740 0.000 2.051 52 E HA -0.256 4.094 4.350 0.001 0.000 0.192 52 E C 2.348 178.732 176.600 -0.360 0.000 0.991 52 E CA 1.212 57.106 56.400 -0.843 0.000 0.799 52 E CB -0.120 29.321 29.700 -0.431 0.000 0.748 52 E HN 0.464 nan 8.360 nan 0.000 0.449 53 R N 0.376 120.775 120.500 -0.169 0.000 2.091 53 R HA -0.147 4.194 4.340 0.001 0.000 0.238 53 R C 2.076 178.367 176.300 -0.015 0.000 1.136 53 R CA 1.632 57.694 56.100 -0.064 0.000 0.959 53 R CB -0.229 30.058 30.300 -0.021 0.000 0.856 53 R HN 0.290 nan 8.270 nan 0.000 0.437 54 D N 0.721 121.147 120.400 0.043 0.000 2.104 54 D HA -0.150 4.491 4.640 0.001 0.000 0.194 54 D C 2.005 178.486 176.300 0.301 0.000 0.994 54 D CA 1.113 55.235 54.000 0.202 0.000 0.830 54 D CB -0.219 40.788 40.800 0.345 0.000 0.959 54 D HN 0.172 nan 8.370 nan 0.000 0.452 55 L N 0.720 121.997 121.223 0.091 0.000 2.083 55 L HA -0.155 4.186 4.340 0.001 0.000 0.209 55 L C 2.679 179.509 176.870 -0.067 0.000 1.083 55 L CA 1.591 56.377 54.840 -0.090 0.000 0.752 55 L CB -0.835 41.076 42.059 -0.247 0.000 0.899 55 L HN 0.173 nan 8.230 nan 0.000 0.433 56 T N -3.417 111.101 114.554 -0.060 0.000 2.881 56 T HA -0.184 4.166 4.350 0.001 0.000 0.270 56 T C 1.660 176.357 174.700 -0.004 0.000 1.068 56 T CA 0.823 62.902 62.100 -0.034 0.000 1.131 56 T CB -0.108 68.740 68.868 -0.034 0.000 0.871 56 T HN 0.238 nan 8.240 nan 0.000 0.479 57 Q N 0.964 120.784 119.800 0.034 0.000 2.320 57 Q HA 0.498 4.839 4.340 0.001 0.000 0.201 57 Q C 0.903 176.960 176.000 0.096 0.000 0.910 57 Q CA 0.164 55.995 55.803 0.048 0.000 0.946 57 Q CB -0.080 28.679 28.738 0.036 0.000 1.062 57 Q HN 0.759 nan 8.270 nan 0.000 0.503 58 A N 0.831 123.727 122.820 0.128 0.000 2.531 58 A HA 0.301 4.622 4.320 0.001 0.000 0.236 58 A C 0.022 177.660 177.584 0.089 0.000 1.062 58 A CA 0.093 52.230 52.037 0.168 0.000 0.760 58 A CB 0.424 19.436 19.000 0.020 0.000 0.995 58 A HN 0.062 nan 8.150 nan 0.000 0.501 59 V N 2.214 122.197 119.914 0.115 0.000 2.876 59 V HA 0.244 4.365 4.120 0.001 0.000 0.312 59 V C 0.153 176.295 176.094 0.079 0.000 1.085 59 V CA -0.619 61.723 62.300 0.070 0.000 0.945 59 V CB 2.036 33.893 31.823 0.056 0.000 1.017 59 V HN 0.999 nan 8.190 nan 0.000 0.428 60 E N 2.303 122.536 120.200 0.055 0.000 2.773 60 E HA 0.157 4.508 4.350 0.001 0.000 0.302 60 E C -0.010 176.626 176.600 0.061 0.000 1.574 60 E CA -0.113 56.323 56.400 0.061 0.000 1.775 60 E CB 0.022 29.746 29.700 0.040 0.000 1.413 60 E HN 0.317 nan 8.360 nan 0.000 0.471 61 R N 2.066 122.607 120.500 0.070 0.000 2.388 61 R HA 0.257 4.598 4.340 0.001 0.000 0.314 61 R C -2.659 173.681 176.300 0.066 0.000 0.959 61 R CA -2.432 53.702 56.100 0.058 0.000 0.851 61 R CB 0.779 31.107 30.300 0.046 0.000 1.168 61 R HN 0.000 nan 8.270 nan 0.000 0.472 62 P HA 0.150 nan 4.420 nan 0.000 0.274 62 P C -0.747 176.588 177.300 0.058 0.000 1.246 62 P CA -0.354 62.785 63.100 0.066 0.000 0.795 62 P CB 1.114 32.849 31.700 0.058 0.000 1.006 63 V N -1.592 118.361 119.914 0.065 0.000 3.158 63 V HA 0.689 4.810 4.120 0.001 0.000 0.311 63 V C -0.410 175.724 176.094 0.067 0.000 1.181 63 V CA -1.296 61.046 62.300 0.069 0.000 1.054 63 V CB 1.998 33.874 31.823 0.089 0.000 1.085 63 V HN 0.353 nan 8.190 nan 0.000 0.446 64 R N 1.229 121.768 120.500 0.066 0.000 2.514 64 R HA 0.535 4.875 4.340 0.001 0.000 0.301 64 R C -1.103 175.233 176.300 0.060 0.000 0.962 64 R CA -0.596 55.536 56.100 0.054 0.000 0.882 64 R CB 1.598 31.921 30.300 0.039 0.000 1.143 64 R HN 1.032 nan 8.270 nan 0.000 0.452 65 D N 0.663 121.092 120.400 0.047 0.000 2.451 65 D HA -0.011 4.630 4.640 0.001 0.000 0.259 65 D C 0.361 176.666 176.300 0.008 0.000 1.201 65 D CA -0.492 53.529 54.000 0.034 0.000 1.028 65 D CB 0.554 41.371 40.800 0.029 0.000 1.095 65 D HN 0.445 nan 8.370 nan 0.000 0.539 66 E N -1.285 118.905 120.200 -0.017 0.000 2.463 66 E HA -0.047 4.304 4.350 0.001 0.000 0.201 66 E C 1.293 177.882 176.600 -0.018 0.000 1.045 66 E CA 0.457 56.840 56.400 -0.028 0.000 0.872 66 E CB -0.155 29.512 29.700 -0.054 0.000 0.797 66 E HN 0.410 nan 8.360 nan 0.000 0.538 67 L N -1.654 119.564 121.223 -0.008 0.000 2.616 67 L HA 0.271 4.611 4.340 0.001 0.000 0.229 67 L C 1.483 178.354 176.870 0.002 0.000 1.110 67 L CA 0.324 55.161 54.840 -0.004 0.000 0.884 67 L CB 0.445 42.502 42.059 -0.003 0.000 1.115 67 L HN 0.222 nan 8.230 nan 0.000 0.481 68 G N -0.240 108.564 108.800 0.007 0.000 2.176 68 G HA2 -0.211 3.750 3.960 0.001 0.000 0.232 68 G HA3 -0.211 3.750 3.960 0.001 0.000 0.232 68 G C -0.148 174.761 174.900 0.016 0.000 0.986 68 G CA -0.223 44.884 45.100 0.011 0.000 0.643 68 G HN 0.314 nan 8.290 nan 0.000 0.522 69 D N 1.290 121.700 120.400 0.017 0.000 2.304 69 D HA 0.331 4.971 4.640 0.001 0.000 0.247 69 D C 0.538 176.856 176.300 0.029 0.000 1.089 69 D CA -0.404 53.608 54.000 0.020 0.000 0.910 69 D CB 0.425 41.236 40.800 0.019 0.000 1.199 69 D HN 0.146 nan 8.370 nan 0.000 0.426 70 N N 1.993 120.710 118.700 0.029 0.000 2.454 70 N HA 0.039 4.780 4.740 0.001 0.000 0.260 70 N C 0.008 175.543 175.510 0.043 0.000 1.218 70 N CA 0.246 53.317 53.050 0.035 0.000 0.904 70 N CB 0.658 39.163 38.487 0.030 0.000 1.065 70 N HN 0.110 nan 8.380 nan 0.000 0.462 71 R N 0.864 121.397 120.500 0.055 0.000 2.480 71 R HA 0.398 4.739 4.340 0.001 0.000 0.306 71 R C 0.451 176.795 176.300 0.073 0.000 0.958 71 R CA -0.797 55.343 56.100 0.066 0.000 0.861 71 R CB 1.560 31.910 30.300 0.083 0.000 1.171 71 R HN 0.591 nan 8.270 nan 0.000 0.445 72 G N 0.742 109.589 108.800 0.079 0.000 2.554 72 G HA2 0.200 4.160 3.960 0.001 0.000 0.238 72 G HA3 0.200 4.160 3.960 0.001 0.000 0.238 72 G C 1.050 176.027 174.900 0.129 0.000 1.259 72 G CA 0.217 45.379 45.100 0.103 0.000 0.843 72 G HN 0.664 nan 8.290 nan 0.000 0.582 73 A N 1.363 124.273 122.820 0.150 0.000 1.986 73 A HA 0.066 4.386 4.320 0.001 0.000 0.220 73 A C 0.663 178.401 177.584 0.257 0.000 1.171 73 A CA 1.206 53.346 52.037 0.173 0.000 0.640 73 A CB -0.214 18.885 19.000 0.164 0.000 0.811 73 A HN 0.848 nan 8.150 nan 0.000 0.451 74 F N -1.000 119.025 119.950 0.126 0.000 2.588 74 F HA 0.539 5.066 4.527 0.001 0.000 0.314 74 F C -1.270 174.621 175.800 0.151 0.000 1.134 74 F CA -1.779 56.275 58.000 0.090 0.000 0.961 74 F CB 1.823 40.741 39.000 -0.136 0.000 1.239 74 F HN 0.196 nan 8.300 nan 0.000 0.448 75 L N 2.848 124.064 121.223 -0.012 0.000 2.518 75 L HA 0.887 5.227 4.340 0.001 0.000 0.257 75 L C -1.027 175.785 176.870 -0.097 0.000 0.980 75 L CA -0.831 54.056 54.840 0.079 0.000 0.837 75 L CB 1.723 43.826 42.059 0.074 0.000 1.410 75 L HN 0.485 nan 8.230 nan 0.000 0.410 76 S N -0.278 115.424 115.700 0.004 0.000 2.537 76 S HA 0.975 5.445 4.470 0.001 0.000 0.301 76 S C -0.604 174.072 174.600 0.125 0.000 1.092 76 S CA -0.052 58.182 58.200 0.057 0.000 1.048 76 S CB 1.620 64.938 63.200 0.195 0.000 1.053 76 S HN 1.055 nan 8.310 nan 0.000 0.501 77 E N 0.604 120.887 120.200 0.138 0.000 2.343 77 E HA 0.681 5.032 4.350 0.001 0.000 0.257 77 E C -0.136 176.556 176.600 0.152 0.000 1.079 77 E CA -1.215 55.266 56.400 0.136 0.000 0.891 77 E CB 0.516 30.276 29.700 0.099 0.000 1.732 77 E HN 1.703 nan 8.360 nan 0.000 0.465 78 G N 0.230 109.103 108.800 0.123 0.000 2.733 78 G HA2 -0.259 3.702 3.960 0.001 0.000 0.686 78 G HA3 -0.259 3.702 3.960 0.001 0.000 0.686 78 G C 0.255 175.224 174.900 0.116 0.000 1.373 78 G CA 0.155 45.327 45.100 0.121 0.000 0.838 78 G HN 0.735 nan 8.290 nan 0.000 0.588 79 E N -0.010 120.247 120.200 0.095 0.000 2.171 79 E HA -0.160 4.190 4.350 0.001 0.000 0.197 79 E C 1.517 178.172 176.600 0.093 0.000 0.997 79 E CA 1.430 57.878 56.400 0.079 0.000 0.810 79 E CB -0.018 29.720 29.700 0.064 0.000 0.738 79 E HN 0.410 nan 8.360 nan 0.000 0.467 80 N N 0.739 119.512 118.700 0.122 0.000 2.234 80 N HA 0.005 4.746 4.740 0.001 0.000 0.227 80 N C -0.909 174.728 175.510 0.212 0.000 1.151 80 N CA 0.164 53.298 53.050 0.141 0.000 0.865 80 N CB 0.837 39.398 38.487 0.124 0.000 1.066 80 N HN 0.090 nan 8.380 nan 0.000 0.515 81 D N 1.326 121.866 120.400 0.233 0.000 2.751 81 D HA -0.173 4.467 4.640 0.001 0.000 0.233 81 D C 1.241 177.807 176.300 0.442 0.000 1.149 81 D CA 0.457 54.653 54.000 0.327 0.000 0.682 81 D CB -0.483 40.556 40.800 0.398 0.000 1.068 81 D HN 0.535 nan 8.370 nan 0.000 0.429 82 Q N -0.183 119.846 119.800 0.381 0.000 2.432 82 Q HA -0.001 4.340 4.340 0.001 0.000 0.205 82 Q C 0.986 177.334 176.000 0.580 0.000 0.945 82 Q CA 0.595 56.688 55.803 0.483 0.000 0.924 82 Q CB 0.369 29.289 28.738 0.303 0.000 1.016 82 Q HN 0.489 nan 8.270 nan 0.000 0.503 83 I N 1.401 122.192 120.570 0.368 0.000 2.412 83 I HA 0.345 4.516 4.170 0.001 0.000 0.296 83 I C -0.697 175.467 176.117 0.077 0.000 0.987 83 I CA -1.142 60.317 61.300 0.265 0.000 1.180 83 I CB 2.154 40.267 38.000 0.188 0.000 1.340 83 I HN -0.233 nan 8.210 nan 0.000 0.455 84 V N 5.265 125.146 119.914 -0.055 0.000 2.680 84 V HA 0.488 4.608 4.120 0.001 0.000 0.309 84 V C -0.437 175.581 176.094 -0.128 0.000 1.052 84 V CA -0.540 61.597 62.300 -0.272 0.000 0.908 84 V CB 2.017 33.428 31.823 -0.685 0.000 1.001 84 V HN 0.780 nan 8.190 nan 0.000 0.431 85 E N 3.855 123.926 120.200 -0.214 0.000 2.308 85 E HA 0.706 5.056 4.350 0.001 0.000 0.275 85 E C -1.909 174.572 176.600 -0.199 0.000 0.890 85 E CA -0.521 55.774 56.400 -0.175 0.000 0.754 85 E CB 2.258 31.931 29.700 -0.045 0.000 1.207 85 E HN 0.577 nan 8.360 nan 0.000 0.426 86 F N -0.744 118.991 119.950 -0.357 0.000 2.693 86 F HA 0.500 5.028 4.527 0.001 0.000 0.309 86 F C -0.889 174.797 175.800 -0.190 0.000 1.129 86 F CA -1.040 56.784 58.000 -0.292 0.000 0.948 86 F CB 1.176 39.952 39.000 -0.372 0.000 1.315 86 F HN 0.091 nan 8.300 nan 0.000 0.447 87 T N 2.137 116.752 114.554 0.102 0.000 2.897 87 T HA 0.616 4.967 4.350 0.001 0.000 0.294 87 T C -0.304 174.473 174.700 0.128 0.000 1.004 87 T CA -0.578 61.529 62.100 0.013 0.000 1.106 87 T CB 0.803 69.698 68.868 0.045 0.000 0.949 87 T HN 0.855 nan 8.240 nan 0.000 0.520 88 R N 0.541 121.049 120.500 0.014 0.000 2.855 88 R HA 0.776 5.117 4.340 0.001 0.000 0.266 88 R C 0.190 176.502 176.300 0.021 0.000 1.034 88 R CA -1.304 54.838 56.100 0.070 0.000 0.944 88 R CB 0.571 30.917 30.300 0.076 0.000 1.219 88 R HN 0.643 nan 8.270 nan 0.000 0.474 89 G N -0.192 108.626 108.800 0.031 0.000 2.614 89 G HA2 0.359 4.319 3.960 0.001 0.000 0.239 89 G HA3 0.359 4.319 3.960 0.001 0.000 0.239 89 G C 0.111 175.020 174.900 0.015 0.000 1.240 89 G CA -0.280 44.829 45.100 0.016 0.000 0.842 89 G HN 0.719 nan 8.290 nan 0.000 0.584 90 G N -0.871 107.946 108.800 0.029 0.000 2.667 90 G HA2 0.314 4.274 3.960 0.001 0.000 0.250 90 G HA3 0.314 4.274 3.960 0.001 0.000 0.250 90 G C -0.207 174.747 174.900 0.091 0.000 1.212 90 G CA -0.622 44.521 45.100 0.072 0.000 0.874 90 G HN 0.762 nan 8.290 nan 0.000 0.561 91 W N 0.883 122.158 121.300 -0.042 0.000 2.193 91 W HA 0.425 5.085 4.660 0.000 0.000 0.338 91 W C 0.536 177.036 176.519 -0.032 0.000 1.310 91 W CA -0.246 57.066 57.345 -0.055 0.000 1.243 91 W CB 0.460 29.882 29.460 -0.062 0.000 1.165 91 W HN 0.406 nan 8.180 nan 0.000 0.566 92 R N 4.206 124.154 120.500 -0.921 0.000 2.778 92 R HA 0.275 4.615 4.340 0.001 0.000 0.277 92 R C 0.072 175.550 176.300 -1.371 0.000 0.977 92 R CA -1.150 54.463 56.100 -0.812 0.000 0.950 92 R CB 1.006 31.027 30.300 -0.465 0.000 1.165 92 R HN 0.627 nan 8.270 nan 0.000 0.474 93 N N 1.436 119.667 118.700 -0.781 0.000 2.326 93 N HA 0.064 4.804 4.740 0.001 0.000 0.239 93 N C -2.045 173.239 175.510 -0.377 0.000 1.301 93 N CA -1.331 51.396 53.050 -0.537 0.000 0.909 93 N CB -0.048 38.315 38.487 -0.207 0.000 1.156 93 N HN 0.193 nan 8.380 nan 0.000 0.462 94 P HA -0.040 nan 4.420 nan 0.000 0.219 94 P C 1.205 178.434 177.300 -0.119 0.000 1.146 94 P CA 0.975 63.990 63.100 -0.142 0.000 0.808 94 P CB 0.136 31.797 31.700 -0.067 0.000 0.779 95 L N -2.491 118.666 121.223 -0.109 0.000 2.275 95 L HA 0.021 4.362 4.340 0.001 0.000 0.215 95 L C 1.664 178.475 176.870 -0.097 0.000 1.119 95 L CA 1.291 56.081 54.840 -0.084 0.000 0.790 95 L CB -0.760 41.261 42.059 -0.063 0.000 0.919 95 L HN 0.167 nan 8.230 nan 0.000 0.443 96 G N -1.011 107.703 108.800 -0.143 0.000 2.184 96 G HA2 -0.206 3.754 3.960 0.001 0.000 0.206 96 G HA3 -0.206 3.754 3.960 0.001 0.000 0.206 96 G C 0.079 174.899 174.900 -0.134 0.000 0.995 96 G CA -0.516 44.498 45.100 -0.143 0.000 0.651 96 G HN 0.359 nan 8.290 nan 0.000 0.511 97 Q N 0.672 120.394 119.800 -0.130 0.000 2.286 97 Q HA 0.634 4.974 4.340 0.001 0.000 0.257 97 Q C 0.676 176.606 176.000 -0.117 0.000 0.941 97 Q CA 0.172 55.917 55.803 -0.096 0.000 0.912 97 Q CB 1.507 30.205 28.738 -0.066 0.000 1.192 97 Q HN 0.736 nan 8.270 nan 0.000 0.410 98 A N 3.012 125.787 122.820 -0.075 0.000 2.546 98 A HA 0.019 4.339 4.320 0.001 0.000 0.243 98 A C 0.495 178.080 177.584 0.002 0.000 1.063 98 A CA 0.116 52.126 52.037 -0.046 0.000 0.757 98 A CB 0.252 19.245 19.000 -0.013 0.000 0.991 98 A HN 0.713 nan 8.150 nan 0.000 0.503 99 R N 0.703 121.241 120.500 0.063 0.000 2.509 99 R HA 0.154 4.494 4.340 0.001 0.000 0.297 99 R C 0.100 176.519 176.300 0.198 0.000 0.951 99 R CA 0.863 57.057 56.100 0.157 0.000 1.103 99 R CB 0.069 30.529 30.300 0.267 0.000 1.283 99 R HN 0.896 nan 8.270 nan 0.000 0.534 100 S N -0.654 115.151 115.700 0.175 0.000 2.661 100 S HA 0.580 5.051 4.470 0.001 0.000 0.285 100 S C -0.067 174.589 174.600 0.092 0.000 1.138 100 S CA -0.922 57.362 58.200 0.140 0.000 0.855 100 S CB 2.313 65.618 63.200 0.174 0.000 1.136 100 S HN 0.001 nan 8.310 nan 0.000 0.484 101 R N 0.003 120.548 120.500 0.074 0.000 2.893 101 R HA 0.345 4.685 4.340 0.001 0.000 0.279 101 R C -0.086 176.244 176.300 0.050 0.000 1.076 101 R CA -0.384 55.748 56.100 0.055 0.000 1.203 101 R CB -0.134 30.196 30.300 0.050 0.000 1.137 101 R HN 0.558 nan 8.270 nan 0.000 0.541 102 L N 1.342 122.584 121.223 0.032 0.000 2.483 102 L HA -0.022 4.318 4.340 0.001 0.000 0.275 102 L C 0.474 177.338 176.870 -0.011 0.000 1.220 102 L CA 0.566 55.413 54.840 0.012 0.000 0.833 102 L CB 0.050 42.114 42.059 0.007 0.000 1.102 102 L HN 0.463 nan 8.230 nan 0.000 0.490 103 Q N 1.868 121.634 119.800 -0.057 0.000 2.359 103 Q HA 0.563 4.903 4.340 0.001 0.000 0.275 103 Q C -1.004 174.801 176.000 -0.325 0.000 1.082 103 Q CA -1.113 54.602 55.803 -0.146 0.000 0.849 103 Q CB 2.266 30.950 28.738 -0.089 0.000 1.377 103 Q HN 0.381 nan 8.270 nan 0.000 0.452 104 R N 0.841 120.932 120.500 -0.682 0.000 2.532 104 R HA 0.585 4.925 4.340 0.001 0.000 0.295 104 R C -0.703 174.959 176.300 -1.063 0.000 0.968 104 R CA -0.512 55.021 56.100 -0.945 0.000 0.916 104 R CB 1.658 31.117 30.300 -1.402 0.000 1.124 104 R HN 0.587 nan 8.270 nan 0.000 0.463 105 V N -0.532 118.854 119.914 -0.880 0.000 2.914 105 V HA 0.738 4.858 4.120 0.001 0.000 0.314 105 V C -0.374 175.350 176.094 -0.617 0.000 1.084 105 V CA -1.136 60.730 62.300 -0.722 0.000 0.963 105 V CB 2.538 33.992 31.823 -0.614 0.000 1.025 105 V HN 0.780 nan 8.190 nan 0.000 0.432 106 R N 2.177 122.460 120.500 -0.362 0.000 2.533 106 R HA 0.519 4.859 4.340 0.001 0.000 0.288 106 R C -2.445 173.799 176.300 -0.094 0.000 1.039 106 R CA -0.436 55.598 56.100 -0.110 0.000 0.909 106 R CB 1.834 32.194 30.300 0.100 0.000 1.195 106 R HN 0.846 nan 8.270 nan 0.000 0.438 107 W N 2.862 124.171 121.300 0.014 0.000 2.587 107 W HA 0.553 5.214 4.660 0.001 0.000 0.324 107 W C -0.294 176.362 176.519 0.228 0.000 1.040 107 W CA -0.050 57.385 57.345 0.150 0.000 1.222 107 W CB 2.280 31.889 29.460 0.250 0.000 1.381 107 W HN 0.697 nan 8.180 nan 0.000 0.483 108 S N 1.715 117.672 115.700 0.428 0.000 2.611 108 S HA 0.737 5.208 4.470 0.001 0.000 0.268 108 S C -2.139 172.630 174.600 0.281 0.000 1.156 108 S CA -0.973 57.434 58.200 0.345 0.000 0.817 108 S CB 1.570 64.904 63.200 0.224 0.000 1.122 108 S HN 0.393 nan 8.310 nan 0.000 0.466 109 L N 1.603 122.963 121.223 0.229 0.000 2.322 109 L HA 0.832 5.172 4.340 0.001 0.000 0.281 109 L C -0.471 176.472 176.870 0.121 0.000 1.014 109 L CA 0.026 54.969 54.840 0.171 0.000 0.815 109 L CB 1.886 44.039 42.059 0.157 0.000 1.247 109 L HN 0.940 nan 8.230 nan 0.000 0.421 110 S N 3.954 119.711 115.700 0.096 0.000 2.707 110 S HA 0.708 5.178 4.470 0.001 0.000 0.312 110 S C 0.455 175.087 174.600 0.054 0.000 1.116 110 S CA 0.245 58.486 58.200 0.067 0.000 1.078 110 S CB 0.333 63.566 63.200 0.055 0.000 0.997 110 S HN 1.476 nan 8.310 nan 0.000 0.477 111 G N 4.837 113.664 108.800 0.045 0.000 2.602 111 G HA2 -0.275 3.685 3.960 0.001 0.000 0.310 111 G HA3 -0.275 3.685 3.960 0.001 0.000 0.310 111 G C 0.230 175.151 174.900 0.034 0.000 1.183 111 G CA 0.702 45.822 45.100 0.033 0.000 0.979 111 G HN 0.711 nan 8.290 nan 0.000 0.545 112 E N 0.775 120.992 120.200 0.028 0.000 2.558 112 E HA 0.294 4.645 4.350 0.001 0.000 0.205 112 E C -0.288 176.341 176.600 0.048 0.000 1.006 112 E CA 0.215 56.629 56.400 0.023 0.000 0.961 112 E CB 0.742 30.435 29.700 -0.012 0.000 1.044 112 E HN 0.305 nan 8.360 nan 0.000 0.465 113 T N 1.703 116.297 114.554 0.066 0.000 2.756 113 T HA 0.244 4.594 4.350 0.001 0.000 0.290 113 T C -0.398 174.374 174.700 0.120 0.000 0.985 113 T CA -0.585 61.567 62.100 0.087 0.000 0.955 113 T CB 1.113 70.021 68.868 0.068 0.000 0.930 113 T HN 0.011 nan 8.240 nan 0.000 0.451 114 L N 4.283 125.603 121.223 0.162 0.000 2.360 114 L HA 0.346 4.687 4.340 0.001 0.000 0.276 114 L C 0.046 177.024 176.870 0.180 0.000 1.121 114 L CA 0.505 55.480 54.840 0.226 0.000 0.845 114 L CB 0.067 42.307 42.059 0.302 0.000 1.143 114 L HN 0.592 nan 8.230 nan 0.000 0.452 115 E N 5.059 125.350 120.200 0.151 0.000 2.248 115 E HA 0.433 4.783 4.350 0.001 0.000 0.267 115 E C -1.125 175.368 176.600 -0.179 0.000 0.877 115 E CA -0.934 55.472 56.400 0.010 0.000 0.759 115 E CB 2.290 32.005 29.700 0.025 0.000 1.182 115 E HN 0.473 nan 8.360 nan 0.000 0.418 116 R N 2.925 123.176 120.500 -0.415 0.000 2.437 116 R HA 0.422 4.763 4.340 0.001 0.000 0.310 116 R C -0.809 175.287 176.300 -0.340 0.000 0.955 116 R CA -0.503 55.114 56.100 -0.807 0.000 0.851 116 R CB 0.996 30.566 30.300 -1.217 0.000 1.161 116 R HN 0.489 nan 8.270 nan 0.000 0.446 117 R N 2.999 123.356 120.500 -0.237 0.000 2.711 117 R HA 0.395 4.736 4.340 0.001 0.000 0.284 117 R C -1.429 174.910 176.300 0.065 0.000 0.968 117 R CA -0.748 55.354 56.100 0.004 0.000 0.924 117 R CB 1.804 32.187 30.300 0.137 0.000 1.162 117 R HN 0.611 nan 8.270 nan 0.000 0.465 118 Y N -0.717 119.596 120.300 0.021 0.000 2.571 118 Y HA 0.748 5.299 4.550 0.001 0.000 0.341 118 Y C -1.773 174.241 175.900 0.190 0.000 1.076 118 Y CA -1.658 56.384 58.100 -0.097 0.000 1.029 118 Y CB 1.199 39.547 38.460 -0.187 0.000 1.308 118 Y HN 0.815 nan 8.280 nan 0.000 0.461 119 W N 1.907 123.161 121.300 -0.078 0.000 3.146 119 W HA 0.734 5.394 4.660 0.001 0.000 0.319 119 W C -2.570 173.950 176.519 0.002 0.000 1.258 119 W CA -1.662 55.604 57.345 -0.132 0.000 1.189 119 W CB 0.750 30.121 29.460 -0.149 0.000 1.412 119 W HN 0.699 nan 8.180 nan 0.000 0.567 120 L N 2.494 123.833 121.223 0.192 0.000 2.395 120 L HA 0.425 4.766 4.340 0.001 0.000 0.269 120 L C 0.172 177.133 176.870 0.152 0.000 1.133 120 L CA -1.294 53.614 54.840 0.114 0.000 0.812 120 L CB 0.964 43.084 42.059 0.101 0.000 1.125 120 L HN 0.349 nan 8.230 nan 0.000 0.452 121 V N 4.606 124.565 119.914 0.074 0.000 2.356 121 V HA 0.102 4.222 4.120 0.001 0.000 0.258 121 V C 0.516 176.661 176.094 0.085 0.000 1.065 121 V CA -0.169 62.187 62.300 0.093 0.000 0.935 121 V CB 0.598 32.446 31.823 0.042 0.000 1.061 121 V HN 0.385 nan 8.190 nan 0.000 0.484 122 L N 3.354 124.636 121.223 0.098 0.000 2.874 122 L HA 0.504 4.844 4.340 0.001 0.000 0.229 122 L C 1.550 178.451 176.870 0.052 0.000 1.200 122 L CA 0.076 54.956 54.840 0.066 0.000 0.976 122 L CB 0.391 42.485 42.059 0.058 0.000 1.887 122 L HN 0.423 nan 8.230 nan 0.000 0.543 123 D N -0.315 120.107 120.400 0.037 0.000 2.144 123 D HA -0.068 4.572 4.640 0.001 0.000 0.199 123 D C 0.534 176.851 176.300 0.029 0.000 0.984 123 D CA 1.100 55.117 54.000 0.029 0.000 0.834 123 D CB 0.215 41.027 40.800 0.020 0.000 0.955 123 D HN 0.404 nan 8.370 nan 0.000 0.465 124 R N -1.805 118.712 120.500 0.028 0.000 2.774 124 R HA 0.732 5.073 4.340 0.001 0.000 0.272 124 R C 0.437 176.752 176.300 0.025 0.000 1.000 124 R CA -0.520 55.593 56.100 0.023 0.000 0.906 124 R CB 1.161 31.466 30.300 0.008 0.000 1.227 124 R HN -0.208 nan 8.270 nan 0.000 0.468 125 A N 1.060 123.891 122.820 0.018 0.000 1.978 125 A HA -0.189 4.131 4.320 0.001 0.000 0.220 125 A C 1.865 179.413 177.584 -0.059 0.000 1.170 125 A CA 1.633 53.668 52.037 -0.003 0.000 0.636 125 A CB -0.659 18.332 19.000 -0.014 0.000 0.810 125 A HN 0.848 nan 8.150 nan 0.000 0.448 126 Q N -0.395 119.375 119.800 -0.049 0.000 2.170 126 Q HA -0.171 4.169 4.340 0.001 0.000 0.203 126 Q C 1.273 177.238 176.000 -0.058 0.000 0.976 126 Q CA 1.426 57.191 55.803 -0.064 0.000 0.858 126 Q CB -0.160 28.550 28.738 -0.046 0.000 0.907 126 Q HN 0.567 nan 8.270 nan 0.000 0.433 127 D N 0.409 120.790 120.400 -0.031 0.000 2.218 127 D HA -0.073 4.567 4.640 0.001 0.000 0.204 127 D C 0.350 176.635 176.300 -0.024 0.000 0.976 127 D CA 0.855 54.843 54.000 -0.019 0.000 0.853 127 D CB -0.040 40.762 40.800 0.003 0.000 0.939 127 D HN 0.211 nan 8.370 nan 0.000 0.481 128 S N -0.396 115.283 115.700 -0.035 0.000 2.525 128 S HA 0.610 5.080 4.470 0.001 0.000 0.290 128 S C -0.267 174.253 174.600 -0.135 0.000 1.152 128 S CA -0.883 57.298 58.200 -0.031 0.000 1.072 128 S CB 2.469 65.718 63.200 0.081 0.000 1.027 128 S HN -0.179 nan 8.310 nan 0.000 0.500 129 K N 2.129 122.459 120.400 -0.117 0.000 2.502 129 K HA 0.500 4.820 4.320 0.001 0.000 0.254 129 K C -2.948 173.546 176.600 -0.176 0.000 0.947 129 K CA -1.704 54.480 56.287 -0.173 0.000 0.834 129 K CB 1.554 33.977 32.500 -0.129 0.000 1.112 129 K HN 0.428 nan 8.250 nan 0.000 0.427 130 P HA 0.103 nan 4.420 nan 0.000 0.268 130 P C -0.814 176.371 177.300 -0.191 0.000 1.204 130 P CA -0.344 62.658 63.100 -0.163 0.000 0.768 130 P CB 0.620 32.164 31.700 -0.260 0.000 0.842 131 R N 2.019 122.334 120.500 -0.308 0.000 2.312 131 R HA 0.414 4.755 4.340 0.001 0.000 0.311 131 R C -0.760 175.449 176.300 -0.153 0.000 1.004 131 R CA -0.785 55.138 56.100 -0.295 0.000 0.902 131 R CB 1.081 31.065 30.300 -0.526 0.000 1.073 131 R HN 0.246 nan 8.270 nan 0.000 0.457 132 V N 4.189 124.057 119.914 -0.078 0.000 2.398 132 V HA 0.259 4.380 4.120 0.001 0.000 0.286 132 V C 0.042 176.126 176.094 -0.017 0.000 1.026 132 V CA -0.704 61.572 62.300 -0.040 0.000 0.868 132 V CB 1.538 33.339 31.823 -0.037 0.000 0.982 132 V HN 0.605 nan 8.190 nan 0.000 0.443 133 Q N 3.897 123.683 119.800 -0.023 0.000 2.333 133 Q HA 0.452 4.792 4.340 0.001 0.000 0.265 133 Q C -0.827 175.155 176.000 -0.029 0.000 0.989 133 Q CA -0.381 55.413 55.803 -0.015 0.000 0.842 133 Q CB 2.250 30.980 28.738 -0.014 0.000 1.262 133 Q HN 0.659 nan 8.270 nan 0.000 0.451 134 Q N 1.733 121.536 119.800 0.005 0.000 2.349 134 Q HA 0.121 4.462 4.340 0.001 0.000 0.254 134 Q C 0.730 176.761 176.000 0.052 0.000 0.980 134 Q CA -0.191 55.629 55.803 0.028 0.000 0.924 134 Q CB 1.092 29.850 28.738 0.033 0.000 1.209 134 Q HN 0.675 nan 8.270 nan 0.000 0.445 135 V N 1.123 121.085 119.914 0.080 0.000 3.565 135 V HA 0.333 4.453 4.120 0.001 0.000 0.260 135 V C 0.043 176.230 176.094 0.155 0.000 1.231 135 V CA 0.072 62.444 62.300 0.120 0.000 1.100 135 V CB 0.377 32.296 31.823 0.159 0.000 0.807 135 V HN 0.475 nan 8.190 nan 0.000 0.454 136 L N 0.830 122.151 121.223 0.165 0.000 2.611 136 L HA 0.708 5.048 4.340 0.001 0.000 0.260 136 L C -1.798 175.178 176.870 0.177 0.000 0.924 136 L CA -0.155 54.799 54.840 0.190 0.000 0.901 136 L CB 2.109 44.311 42.059 0.238 0.000 1.369 136 L HN 0.085 nan 8.230 nan 0.000 0.415 137 D N 2.403 122.906 120.400 0.172 0.000 2.440 137 D HA 0.708 5.348 4.640 0.001 0.000 0.258 137 D C 0.821 177.181 176.300 0.101 0.000 1.092 137 D CA 0.764 54.835 54.000 0.118 0.000 1.016 137 D CB 1.648 42.495 40.800 0.079 0.000 1.141 137 D HN 0.942 nan 8.370 nan 0.000 0.552 138 G N -0.659 108.116 108.800 -0.042 0.000 2.153 138 G HA2 -0.231 3.730 3.960 0.001 0.000 0.252 138 G HA3 -0.231 3.730 3.960 0.001 0.000 0.252 138 G C 0.095 174.751 174.900 -0.407 0.000 0.994 138 G CA 0.184 45.110 45.100 -0.291 0.000 0.698 138 G HN 0.382 nan 8.290 nan 0.000 0.521 139 V N 1.541 121.398 119.914 -0.096 0.000 2.432 139 V HA 0.468 4.588 4.120 0.001 0.000 0.271 139 V C 1.641 177.721 176.094 -0.023 0.000 1.046 139 V CA 0.814 63.113 62.300 -0.001 0.000 0.945 139 V CB 1.102 32.991 31.823 0.110 0.000 0.992 139 V HN 0.663 nan 8.190 nan 0.000 0.471 140 T N 1.148 115.679 114.554 -0.037 0.000 3.014 140 T HA 0.545 4.896 4.350 0.001 0.000 0.250 140 T C 0.444 175.139 174.700 -0.008 0.000 1.060 140 T CA 0.503 62.584 62.100 -0.032 0.000 1.040 140 T CB 0.472 69.308 68.868 -0.053 0.000 0.971 140 T HN 0.954 nan 8.240 nan 0.000 0.497 141 A N 0.562 123.381 122.820 -0.002 0.000 2.589 141 A HA 0.750 5.071 4.320 0.001 0.000 0.296 141 A C -2.101 175.469 177.584 -0.024 0.000 1.062 141 A CA -0.875 51.159 52.037 -0.006 0.000 0.686 141 A CB 1.651 20.640 19.000 -0.019 0.000 1.282 141 A HN 0.432 nan 8.150 nan 0.000 0.404 142 L N 1.709 122.912 121.223 -0.033 0.000 2.470 142 L HA 0.842 5.182 4.340 0.001 0.000 0.268 142 L C -0.342 176.431 176.870 -0.163 0.000 0.964 142 L CA 0.372 55.135 54.840 -0.128 0.000 0.839 142 L CB 2.105 44.142 42.059 -0.038 0.000 1.276 142 L HN 1.329 nan 8.230 nan 0.000 0.403 143 S N 1.893 117.376 115.700 -0.362 0.000 2.607 143 S HA 0.868 5.338 4.470 0.001 0.000 0.273 143 S C -1.746 172.565 174.600 -0.481 0.000 1.148 143 S CA -0.764 57.288 58.200 -0.247 0.000 0.833 143 S CB 1.187 64.340 63.200 -0.078 0.000 1.130 143 S HN 0.561 nan 8.310 nan 0.000 0.470 144 W N -0.020 121.252 121.300 -0.047 0.000 3.033 144 W HA 0.744 5.405 4.660 0.001 0.000 0.336 144 W C -0.026 176.230 176.519 -0.439 0.000 1.173 144 W CA -0.752 56.440 57.345 -0.255 0.000 1.185 144 W CB 1.813 31.131 29.460 -0.237 0.000 1.425 144 W HN 0.618 nan 8.180 nan 0.000 0.536 145 R N 1.038 121.310 120.500 -0.380 0.000 2.837 145 R HA 0.757 5.098 4.340 0.001 0.000 0.271 145 R C -1.711 174.365 176.300 -0.373 0.000 0.993 145 R CA -1.216 54.691 56.100 -0.321 0.000 0.931 145 R CB 2.202 32.410 30.300 -0.153 0.000 1.206 145 R HN 0.365 nan 8.270 nan 0.000 0.474 146 F N 1.214 121.500 119.950 0.559 0.000 2.539 146 F HA 0.351 4.879 4.527 0.001 0.000 0.318 146 F C -0.472 175.416 175.800 0.148 0.000 1.135 146 F CA -1.037 57.126 58.000 0.271 0.000 0.915 146 F CB 1.510 40.558 39.000 0.079 0.000 1.176 146 F HN 0.133 nan 8.300 nan 0.000 0.440 147 L N 4.591 125.709 121.223 -0.176 0.000 2.265 147 L HA 0.378 4.718 4.340 0.001 0.000 0.288 147 L C -0.164 176.530 176.870 -0.294 0.000 1.058 147 L CA -0.194 54.283 54.840 -0.605 0.000 0.809 147 L CB 0.002 41.388 42.059 -1.122 0.000 1.179 147 L HN 0.677 nan 8.230 nan 0.000 0.429 148 D N 3.445 123.785 120.400 -0.100 0.000 2.451 148 D HA 0.151 4.791 4.640 0.001 0.000 0.259 148 D C 0.564 176.760 176.300 -0.174 0.000 1.201 148 D CA -0.305 53.737 54.000 0.070 0.000 1.028 148 D CB 0.647 41.527 40.800 0.132 0.000 1.095 148 D HN 0.312 nan 8.370 nan 0.000 0.539 149 K N -0.721 119.625 120.400 -0.091 0.000 2.209 149 K HA -0.081 4.240 4.320 0.001 0.000 0.204 149 K C 1.029 177.556 176.600 -0.122 0.000 1.048 149 K CA 0.862 57.060 56.287 -0.149 0.000 0.940 149 K CB 0.024 32.493 32.500 -0.050 0.000 0.729 149 K HN 0.493 nan 8.250 nan 0.000 0.451 150 E N 0.051 120.214 120.200 -0.061 0.000 2.502 150 E HA -0.050 4.300 4.350 0.001 0.000 0.194 150 E C -0.438 176.215 176.600 0.088 0.000 1.062 150 E CA 0.120 56.540 56.400 0.032 0.000 0.867 150 E CB -0.337 29.374 29.700 0.019 0.000 0.888 150 E HN 0.339 nan 8.360 nan 0.000 0.510 151 H N -0.103 118.900 119.070 -0.111 0.000 2.839 151 H HA -0.122 4.434 4.556 0.001 0.000 0.298 151 H C -0.458 174.742 175.328 -0.213 0.000 1.224 151 H CA 0.684 56.617 56.048 -0.191 0.000 1.144 151 H CB -1.758 27.917 29.762 -0.145 0.000 1.372 151 H HN 0.075 nan 8.280 nan 0.000 0.408 152 N N -0.041 118.585 118.700 -0.123 0.000 2.362 152 N HA 0.179 4.919 4.740 0.001 0.000 0.298 152 N C -0.246 175.215 175.510 -0.083 0.000 1.048 152 N CA -0.539 52.478 53.050 -0.056 0.000 0.858 152 N CB 0.839 39.349 38.487 0.038 0.000 1.218 152 N HN 0.207 nan 8.380 nan 0.000 0.488 153 W N 1.204 122.558 121.300 0.089 0.000 2.266 153 W HA 0.213 4.874 4.660 0.001 0.000 0.317 153 W C 0.622 177.230 176.519 0.149 0.000 1.310 153 W CA -0.422 56.983 57.345 0.101 0.000 1.207 153 W CB 0.729 30.224 29.460 0.060 0.000 1.199 153 W HN 0.071 nan 8.180 nan 0.000 0.544 154 Q N 1.687 121.785 119.800 0.497 0.000 2.306 154 Q HA 0.302 4.643 4.340 0.001 0.000 0.265 154 Q C 0.825 177.149 176.000 0.541 0.000 1.022 154 Q CA -0.424 55.652 55.803 0.455 0.000 0.853 154 Q CB 1.811 30.796 28.738 0.411 0.000 1.327 154 Q HN 0.795 nan 8.270 nan 0.000 0.449 155 G N 0.932 110.038 108.800 0.511 0.000 2.985 155 G HA2 -0.026 3.935 3.960 0.001 0.000 0.209 155 G HA3 -0.026 3.935 3.960 0.001 0.000 0.209 155 G C 0.373 175.713 174.900 0.734 0.000 1.165 155 G CA 0.455 45.850 45.100 0.492 0.000 0.776 155 G HN 0.652 nan 8.290 nan 0.000 0.541 156 H N -3.099 116.339 119.070 0.613 0.000 3.017 156 H HA 0.462 5.018 4.556 0.001 0.000 0.346 156 H C -2.120 173.427 175.328 0.365 0.000 1.286 156 H CA -1.910 54.450 56.048 0.521 0.000 1.120 156 H CB 0.675 30.606 29.762 0.281 0.000 1.860 156 H HN 0.046 nan 8.280 nan 0.000 0.542 157 W N 2.453 123.547 121.300 -0.344 0.000 3.022 157 W HA 0.342 5.002 4.660 0.001 0.000 0.335 157 W C -2.883 173.523 176.519 -0.188 0.000 1.133 157 W CA -1.729 55.353 57.345 -0.440 0.000 1.219 157 W CB 2.960 32.015 29.460 -0.675 0.000 1.409 157 W HN 0.482 nan 8.180 nan 0.000 0.507 158 P HA 0.144 nan 4.420 nan 0.000 0.277 158 P C 0.081 176.875 177.300 -0.843 0.000 1.271 158 P CA 0.139 62.536 63.100 -1.172 0.000 0.795 158 P CB 1.255 32.520 31.700 -0.725 0.000 1.101 159 T N -2.731 111.297 114.554 -0.878 0.000 2.816 159 T HA 0.145 4.496 4.350 0.001 0.000 0.282 159 T C 0.888 175.441 174.700 -0.244 0.000 0.993 159 T CA -0.449 61.360 62.100 -0.485 0.000 0.994 159 T CB -0.048 68.589 68.868 -0.385 0.000 1.025 159 T HN 0.487 nan 8.240 nan 0.000 0.529 160 D N -0.947 119.407 120.400 -0.076 0.000 2.325 160 D HA 0.074 4.714 4.640 0.001 0.000 0.234 160 D C 0.121 176.382 176.300 -0.064 0.000 1.122 160 D CA -0.240 53.732 54.000 -0.046 0.000 0.850 160 D CB -0.183 40.625 40.800 0.013 0.000 0.921 160 D HN 0.739 nan 8.370 nan 0.000 0.513 161 E N 0.078 120.217 120.200 -0.102 0.000 2.280 161 E HA 0.519 4.869 4.350 0.001 0.000 0.261 161 E C 0.939 177.481 176.600 -0.096 0.000 1.088 161 E CA -0.389 55.959 56.400 -0.086 0.000 0.915 161 E CB 0.913 30.560 29.700 -0.088 0.000 1.141 161 E HN 0.194 nan 8.360 nan 0.000 0.433 162 G N 0.675 109.434 108.800 -0.069 0.000 2.645 162 G HA2 -0.249 3.711 3.960 0.001 0.000 0.239 162 G HA3 -0.249 3.711 3.960 0.001 0.000 0.239 162 G C -0.152 174.718 174.900 -0.050 0.000 1.331 162 G CA -0.239 44.825 45.100 -0.061 0.000 0.890 162 G HN 0.795 nan 8.290 nan 0.000 0.572 163 S N -0.825 114.849 115.700 -0.043 0.000 2.687 163 S HA 0.622 5.092 4.470 0.001 0.000 0.283 163 S C 1.042 175.620 174.600 -0.036 0.000 1.170 163 S CA 0.732 58.913 58.200 -0.032 0.000 1.008 163 S CB 2.040 65.227 63.200 -0.022 0.000 1.026 163 S HN 1.199 nan 8.310 nan 0.000 0.541 164 E N 0.720 120.905 120.200 -0.025 0.000 2.118 164 E HA -0.214 4.136 4.350 0.001 0.000 0.195 164 E C 1.795 178.386 176.600 -0.015 0.000 0.992 164 E CA 1.920 58.307 56.400 -0.021 0.000 0.804 164 E CB -0.293 29.401 29.700 -0.011 0.000 0.741 164 E HN 0.827 nan 8.360 nan 0.000 0.458 165 E N 0.058 120.252 120.200 -0.010 0.000 2.058 165 E HA -0.258 4.092 4.350 0.001 0.000 0.194 165 E C 1.961 178.558 176.600 -0.004 0.000 0.997 165 E CA 1.438 57.836 56.400 -0.002 0.000 0.801 165 E CB -0.065 29.635 29.700 -0.000 0.000 0.746 165 E HN 0.385 nan 8.360 nan 0.000 0.450 166 E N -0.014 120.176 120.200 -0.017 0.000 2.058 166 E HA -0.223 4.128 4.350 0.001 0.000 0.194 166 E C 2.295 178.872 176.600 -0.039 0.000 0.997 166 E CA 1.163 57.548 56.400 -0.026 0.000 0.801 166 E CB -0.045 29.626 29.700 -0.048 0.000 0.746 166 E HN 0.192 nan 8.360 nan 0.000 0.450 167 R N 0.203 120.662 120.500 -0.068 0.000 2.092 167 R HA -0.068 4.272 4.340 0.001 0.000 0.231 167 R C 2.429 178.712 176.300 -0.028 0.000 1.119 167 R CA 0.806 56.842 56.100 -0.107 0.000 0.970 167 R CB -0.177 30.053 30.300 -0.117 0.000 0.864 167 R HN 0.209 nan 8.270 nan 0.000 0.440 168 L N 0.136 121.362 121.223 0.005 0.000 2.240 168 L HA -0.089 4.252 4.340 0.001 0.000 0.211 168 L C 1.574 178.488 176.870 0.073 0.000 1.106 168 L CA 1.222 56.087 54.840 0.042 0.000 0.793 168 L CB -0.037 42.041 42.059 0.031 0.000 0.927 168 L HN 0.226 nan 8.230 nan 0.000 0.446 169 E N -1.390 118.850 120.200 0.066 0.000 2.413 169 E HA 0.101 4.452 4.350 0.001 0.000 0.203 169 E C 0.401 177.064 176.600 0.105 0.000 0.957 169 E CA -0.176 56.270 56.400 0.077 0.000 0.950 169 E CB 0.675 30.404 29.700 0.048 0.000 0.957 169 E HN 0.178 nan 8.360 nan 0.000 0.497 170 S N 1.423 117.203 115.700 0.134 0.000 2.548 170 S HA 0.287 4.757 4.470 0.001 0.000 0.277 170 S C 0.005 174.786 174.600 0.301 0.000 1.315 170 S CA -0.240 58.070 58.200 0.184 0.000 1.050 170 S CB 0.696 64.004 63.200 0.180 0.000 0.918 170 S HN 0.111 nan 8.310 nan 0.000 0.497 171 L N 4.082 125.352 121.223 0.077 0.000 2.334 171 L HA 0.535 4.876 4.340 0.001 0.000 0.270 171 L C -2.092 174.433 176.870 -0.575 0.000 1.018 171 L CA -2.548 52.121 54.840 -0.285 0.000 0.811 171 L CB 0.972 42.854 42.059 -0.296 0.000 1.271 171 L HN 0.371 nan 8.230 nan 0.000 0.443 172 P HA 0.091 nan 4.420 nan 0.000 0.272 172 P C 0.612 177.512 177.300 -0.666 0.000 1.223 172 P CA -0.277 61.996 63.100 -1.378 0.000 0.784 172 P CB 0.985 31.701 31.700 -1.639 0.000 0.923 173 L N 0.098 121.038 121.223 -0.471 0.000 2.201 173 L HA 0.036 4.377 4.340 0.001 0.000 0.212 173 L C 1.205 177.911 176.870 -0.273 0.000 1.105 173 L CA 1.320 55.959 54.840 -0.334 0.000 0.775 173 L CB -0.382 41.461 42.059 -0.361 0.000 0.913 173 L HN 0.500 nan 8.230 nan 0.000 0.440 174 A N -1.176 121.469 122.820 -0.292 0.000 2.604 174 A HA 0.642 4.962 4.320 0.001 0.000 0.295 174 A C -1.409 176.194 177.584 0.031 0.000 1.067 174 A CA -0.428 51.554 52.037 -0.093 0.000 0.683 174 A CB 1.611 20.590 19.000 -0.034 0.000 1.281 174 A HN -0.227 nan 8.150 nan 0.000 0.407 175 V N 1.280 121.318 119.914 0.207 0.000 2.540 175 V HA 0.539 4.659 4.120 0.001 0.000 0.302 175 V C -0.171 176.118 176.094 0.325 0.000 1.035 175 V CA -0.439 62.039 62.300 0.296 0.000 0.873 175 V CB 1.685 33.700 31.823 0.320 0.000 0.992 175 V HN 0.908 nan 8.190 nan 0.000 0.428 176 E N 5.282 125.570 120.200 0.147 0.000 2.129 176 E HA 0.465 4.815 4.350 0.001 0.000 0.268 176 E C -0.943 175.598 176.600 -0.098 0.000 0.900 176 E CA -0.569 55.748 56.400 -0.139 0.000 0.755 176 E CB 1.384 30.714 29.700 -0.617 0.000 1.117 176 E HN 0.714 nan 8.360 nan 0.000 0.410 177 M N 4.182 123.711 119.600 -0.119 0.000 2.238 177 M HA 0.323 4.803 4.480 0.001 0.000 0.350 177 M C -1.291 174.784 176.300 -0.374 0.000 1.138 177 M CA -0.172 54.921 55.300 -0.344 0.000 1.040 177 M CB 1.533 33.989 32.600 -0.240 0.000 1.639 177 M HN 0.357 nan 8.290 nan 0.000 0.451 178 T N 6.397 120.694 114.554 -0.429 0.000 2.786 178 T HA 0.581 4.931 4.350 0.001 0.000 0.283 178 T C -0.950 173.584 174.700 -0.277 0.000 0.992 178 T CA -0.604 61.317 62.100 -0.298 0.000 0.954 178 T CB 1.278 70.002 68.868 -0.241 0.000 0.934 178 T HN 0.747 nan 8.240 nan 0.000 0.440 179 L N 2.837 123.955 121.223 -0.175 0.000 2.408 179 L HA 0.633 4.973 4.340 0.001 0.000 0.268 179 L C -0.906 175.953 176.870 -0.019 0.000 0.986 179 L CA -0.614 54.169 54.840 -0.096 0.000 0.820 179 L CB 1.838 43.864 42.059 -0.055 0.000 1.303 179 L HN 0.555 nan 8.230 nan 0.000 0.411 180 E N 3.750 123.954 120.200 0.008 0.000 2.183 180 E HA 0.351 4.702 4.350 0.001 0.000 0.271 180 E C -1.478 175.178 176.600 0.093 0.000 0.919 180 E CA -0.693 55.731 56.400 0.041 0.000 0.781 180 E CB 1.966 31.665 29.700 -0.001 0.000 1.140 180 E HN 0.476 nan 8.360 nan 0.000 0.402 181 H N 2.255 121.344 119.070 0.031 0.000 2.637 181 H HA 0.200 4.756 4.556 0.001 0.000 0.363 181 H C 0.621 175.934 175.328 -0.026 0.000 1.131 181 H CA -0.562 55.507 56.048 0.034 0.000 1.183 181 H CB 1.700 31.534 29.762 0.119 0.000 1.637 181 H HN 0.432 nan 8.280 nan 0.000 0.531 182 R N 1.964 122.224 120.500 -0.400 0.000 2.117 182 R HA -0.150 4.190 4.340 0.001 0.000 0.243 182 R C 0.754 176.877 176.300 -0.295 0.000 1.143 182 R CA 2.141 58.055 56.100 -0.310 0.000 0.968 182 R CB -0.177 29.905 30.300 -0.364 0.000 0.863 182 R HN 0.674 nan 8.270 nan 0.000 0.444 183 H N -2.870 116.180 119.070 -0.034 0.000 2.506 183 H HA 0.151 4.707 4.556 0.001 0.000 0.289 183 H C 0.766 176.094 175.328 0.000 0.000 1.009 183 H CA 1.099 57.094 56.048 -0.089 0.000 1.303 183 H CB 0.137 29.727 29.762 -0.286 0.000 1.453 183 H HN 0.143 nan 8.280 nan 0.000 0.526 184 Y N 0.238 120.755 120.300 0.362 0.000 2.517 184 Y HA 0.284 4.835 4.550 0.001 0.000 0.281 184 Y C 1.736 177.682 175.900 0.078 0.000 1.125 184 Y CA 0.395 58.565 58.100 0.115 0.000 1.283 184 Y CB -0.098 38.325 38.460 -0.060 0.000 1.042 184 Y HN 0.349 nan 8.280 nan 0.000 0.547 185 G N 0.534 109.461 108.800 0.212 0.000 2.499 185 G HA2 -0.287 3.673 3.960 0.001 0.000 0.232 185 G HA3 -0.287 3.673 3.960 0.001 0.000 0.232 185 G C -0.427 174.531 174.900 0.096 0.000 1.251 185 G CA -0.292 44.874 45.100 0.110 0.000 0.917 185 G HN 0.212 nan 8.290 nan 0.000 0.580 186 K N -0.013 120.411 120.400 0.041 0.000 2.213 186 K HA 0.653 4.974 4.320 0.001 0.000 0.270 186 K C -0.992 175.598 176.600 -0.017 0.000 1.002 186 K CA -0.792 55.498 56.287 0.005 0.000 0.868 186 K CB 1.146 33.630 32.500 -0.027 0.000 1.093 186 K HN 0.732 nan 8.250 nan 0.000 0.454 187 L N 5.025 126.228 121.223 -0.034 0.000 2.341 187 L HA 0.452 4.793 4.340 0.001 0.000 0.278 187 L C -1.597 175.193 176.870 -0.133 0.000 1.005 187 L CA -0.539 54.257 54.840 -0.074 0.000 0.818 187 L CB 1.911 43.938 42.059 -0.053 0.000 1.259 187 L HN 0.363 nan 8.230 nan 0.000 0.418 188 V N 5.408 125.220 119.914 -0.169 0.000 2.444 188 V HA 0.697 4.818 4.120 0.001 0.000 0.294 188 V C -0.303 175.612 176.094 -0.297 0.000 1.022 188 V CA -0.705 61.456 62.300 -0.232 0.000 0.850 188 V CB 1.448 33.136 31.823 -0.225 0.000 0.992 188 V HN 0.672 nan 8.190 nan 0.000 0.426 189 R N 3.097 123.353 120.500 -0.408 0.000 2.599 189 R HA 0.772 5.113 4.340 0.001 0.000 0.295 189 R C -1.329 174.539 176.300 -0.720 0.000 0.963 189 R CA -0.690 55.003 56.100 -0.678 0.000 0.883 189 R CB 2.412 32.080 30.300 -1.053 0.000 1.171 189 R HN 0.478 nan 8.270 nan 0.000 0.450 190 V N 2.963 122.470 119.914 -0.677 0.000 2.540 190 V HA 0.506 4.626 4.120 0.001 0.000 0.302 190 V C -0.710 175.124 176.094 -0.434 0.000 1.035 190 V CA -0.816 61.258 62.300 -0.377 0.000 0.873 190 V CB 2.247 34.002 31.823 -0.113 0.000 0.992 190 V HN 0.556 nan 8.190 nan 0.000 0.428 191 W N 3.924 125.250 121.300 0.043 0.000 2.600 191 W HA 0.550 5.211 4.660 0.001 0.000 0.325 191 W C -0.201 176.320 176.519 0.002 0.000 1.034 191 W CA -0.951 56.403 57.345 0.015 0.000 1.226 191 W CB 2.079 31.539 29.460 0.000 0.000 1.379 191 W HN 0.356 nan 8.180 nan 0.000 0.466 192 R N 2.744 123.357 120.500 0.189 0.000 2.340 192 R HA 0.357 4.697 4.340 0.001 0.000 0.300 192 R C -0.124 176.205 176.300 0.047 0.000 1.069 192 R CA -0.983 55.162 56.100 0.076 0.000 0.984 192 R CB 0.731 31.058 30.300 0.044 0.000 1.003 192 R HN 0.304 nan 8.270 nan 0.000 0.459 193 L N 2.502 123.703 121.223 -0.037 0.000 2.453 193 L HA 0.205 4.545 4.340 0.001 0.000 0.261 193 L C 0.772 177.610 176.870 -0.053 0.000 1.179 193 L CA -0.006 54.788 54.840 -0.075 0.000 0.813 193 L CB 0.268 42.224 42.059 -0.171 0.000 1.110 193 L HN 0.337 nan 8.230 nan 0.000 0.466 194 L N 1.415 122.610 121.223 -0.047 0.000 2.485 194 L HA 0.037 4.378 4.340 0.001 0.000 0.275 194 L C -0.193 176.654 176.870 -0.039 0.000 1.207 194 L CA 0.185 55.006 54.840 -0.032 0.000 0.855 194 L CB 0.123 42.167 42.059 -0.025 0.000 1.114 194 L HN 0.574 nan 8.230 nan 0.000 0.485 195 D N 4.322 124.705 120.400 -0.027 0.000 2.461 195 D HA 0.372 5.013 4.640 0.001 0.000 0.240 195 D C -1.970 174.320 176.300 -0.018 0.000 1.094 195 D CA -1.206 52.778 54.000 -0.026 0.000 0.868 195 D CB 0.906 41.694 40.800 -0.020 0.000 1.062 195 D HN 0.261 nan 8.370 nan 0.000 0.530 196 P HA 0.520 nan 4.420 nan 0.000 0.280 196 P C -2.782 174.503 177.300 -0.025 0.000 1.272 196 P CA -1.569 61.518 63.100 -0.023 0.000 0.819 196 P CB 0.239 31.930 31.700 -0.015 0.000 1.122 197 P HA 0.024 nan 4.420 nan 0.000 0.268 197 P C -0.087 177.206 177.300 -0.012 0.000 1.208 197 P CA -0.403 62.681 63.100 -0.028 0.000 0.777 197 P CB 0.127 31.808 31.700 -0.032 0.000 0.875 198 L N 2.686 123.904 121.223 -0.008 0.000 2.615 198 L HA -0.048 4.293 4.340 0.001 0.000 0.284 198 L C 0.040 176.912 176.870 0.005 0.000 1.237 198 L CA 1.146 55.985 54.840 -0.002 0.000 0.905 198 L CB -0.523 41.537 42.059 0.002 0.000 1.149 198 L HN 0.255 nan 8.230 nan 0.000 0.499 199 K N 4.711 125.113 120.400 0.003 0.000 2.182 199 K HA 0.265 4.585 4.320 0.001 0.000 0.262 199 K C -0.290 176.315 176.600 0.007 0.000 0.957 199 K CA -0.861 55.430 56.287 0.007 0.000 0.842 199 K CB 1.342 33.845 32.500 0.005 0.000 1.099 199 K HN 0.742 nan 8.250 nan 0.000 0.438 200 Q N 0.000 119.807 119.800 0.012 0.000 2.315 200 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 200 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 200 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 200 Q HN 0.000 nan 8.270 nan 0.000 0.481