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 2j1z_1_B DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRDSLEVRVC ACPGRDRRTE EENLR 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.617 174.600 0.029 0.000 1.055 96 S CA 0.000 58.215 58.200 0.026 0.000 1.107 96 S CB 0.000 63.214 63.200 0.024 0.000 0.593 97 V N 3.435 123.361 119.914 0.020 0.000 2.624 97 V HA 0.474 4.594 4.120 0.000 0.000 0.294 97 V C -2.765 173.337 176.094 0.013 0.000 1.077 97 V CA -1.317 60.997 62.300 0.023 0.000 0.905 97 V CB 1.288 33.129 31.823 0.029 0.000 1.025 97 V HN 0.306 nan 8.190 nan 0.000 0.440 98 P HA 0.135 nan 4.420 nan 0.000 0.266 98 P C 0.107 177.414 177.300 0.011 0.000 1.195 98 P CA 0.434 63.537 63.100 0.005 0.000 0.768 98 P CB 0.506 32.208 31.700 0.002 0.000 0.838 99 S N 1.394 117.099 115.700 0.008 0.000 2.572 99 S HA 0.039 4.509 4.470 0.000 0.000 0.279 99 S C 0.751 175.369 174.600 0.030 0.000 1.341 99 S CA -0.229 57.979 58.200 0.013 0.000 1.043 99 S CB 0.192 63.392 63.200 0.000 0.000 0.887 99 S HN 0.579 nan 8.310 nan 0.000 0.516 100 Q N 2.048 121.871 119.800 0.038 0.000 2.139 100 Q HA 0.282 4.622 4.340 0.000 0.000 0.219 100 Q C -0.565 175.476 176.000 0.068 0.000 0.805 100 Q CA -0.691 55.145 55.803 0.054 0.000 1.024 100 Q CB 0.192 28.958 28.738 0.047 0.000 1.163 100 Q HN 0.344 nan 8.270 nan 0.000 0.485 101 K N 2.228 122.665 120.400 0.062 0.000 2.416 101 K HA 0.143 4.463 4.320 0.000 0.000 0.283 101 K C -0.196 176.479 176.600 0.124 0.000 1.037 101 K CA 0.143 56.475 56.287 0.075 0.000 0.995 101 K CB 0.728 33.258 32.500 0.050 0.000 0.938 101 K HN 0.061 nan 8.250 nan 0.000 0.475 102 T N 3.175 117.806 114.554 0.128 0.000 2.902 102 T HA 0.010 4.360 4.350 0.000 0.000 0.301 102 T C -0.427 174.415 174.700 0.238 0.000 1.012 102 T CA 0.424 62.620 62.100 0.160 0.000 1.151 102 T CB -0.156 68.779 68.868 0.112 0.000 0.946 102 T HN 0.410 nan 8.240 nan 0.000 0.542 103 Y N 2.424 122.786 120.300 0.103 0.000 2.317 103 Y HA 0.246 4.796 4.550 0.000 0.000 0.329 103 Y C 0.767 176.755 175.900 0.147 0.000 1.101 103 Y CA -0.868 57.292 58.100 0.100 0.000 1.228 103 Y CB 0.794 39.306 38.460 0.087 0.000 1.123 103 Y HN 0.656 nan 8.280 nan 0.000 0.457 104 Q N 4.019 123.712 119.800 -0.178 0.000 2.224 104 Q HA 0.163 4.503 4.340 0.000 0.000 0.203 104 Q C 1.181 176.961 176.000 -0.367 0.000 0.970 104 Q CA 1.048 56.756 55.803 -0.158 0.000 0.865 104 Q CB 0.107 28.792 28.738 -0.089 0.000 0.922 104 Q HN 1.045 nan 8.270 nan 0.000 0.445 105 G N 0.379 108.617 108.800 -0.938 0.000 2.752 105 G HA2 -0.317 3.643 3.960 0.000 0.000 0.234 105 G HA3 -0.317 3.643 3.960 0.000 0.000 0.234 105 G C 0.496 175.182 174.900 -0.357 0.000 1.367 105 G CA -0.025 44.556 45.100 -0.866 0.000 0.879 105 G HN 0.254 nan 8.290 nan 0.000 0.563 106 S N -0.820 114.693 115.700 -0.311 0.000 2.419 106 S HA -0.083 4.387 4.470 0.000 0.000 0.233 106 S C 1.702 175.971 174.600 -0.550 0.000 1.016 106 S CA 2.395 60.334 58.200 -0.434 0.000 0.974 106 S CB -0.245 62.599 63.200 -0.592 0.000 0.786 106 S HN 0.508 nan 8.310 nan 0.000 0.492 107 Y N 0.673 120.930 120.300 -0.071 0.000 2.457 107 Y HA 0.357 4.907 4.550 0.000 0.000 0.263 107 Y C 1.599 177.500 175.900 0.000 0.000 1.164 107 Y CA -0.325 57.750 58.100 -0.042 0.000 1.274 107 Y CB -0.348 38.068 38.460 -0.073 0.000 1.097 107 Y HN 0.247 nan 8.280 nan 0.000 0.523 108 G N 1.209 110.043 108.800 0.056 0.000 2.333 108 G HA2 -0.345 3.615 3.960 0.000 0.000 0.296 108 G HA3 -0.345 3.615 3.960 0.000 0.000 0.296 108 G C -0.219 174.758 174.900 0.128 0.000 1.059 108 G CA -0.165 44.966 45.100 0.052 0.000 1.050 108 G HN 0.329 nan 8.290 nan 0.000 0.508 109 F N 2.447 122.395 119.950 -0.004 0.000 2.456 109 F HA 0.706 5.233 4.527 0.000 0.000 0.358 109 F C 0.717 176.541 175.800 0.041 0.000 1.095 109 F CA -0.746 57.268 58.000 0.024 0.000 1.216 109 F CB 0.640 39.639 39.000 -0.002 0.000 1.125 109 F HN 0.599 nan 8.300 nan 0.000 0.549 110 R N 6.297 126.343 120.500 -0.758 0.000 2.692 110 R HA 0.453 4.793 4.340 0.000 0.000 0.269 110 R C -2.211 173.765 176.300 -0.541 0.000 1.030 110 R CA -0.874 54.848 56.100 -0.630 0.000 0.882 110 R CB 0.659 30.823 30.300 -0.228 0.000 1.250 110 R HN 0.752 nan 8.270 nan 0.000 0.465 111 L N 0.259 121.261 121.223 -0.369 0.000 2.439 111 L HA 0.791 5.131 4.340 0.000 0.000 0.259 111 L C 0.769 177.520 176.870 -0.198 0.000 1.129 111 L CA -0.577 54.094 54.840 -0.280 0.000 0.803 111 L CB 1.450 43.354 42.059 -0.260 0.000 1.161 111 L HN 0.941 nan 8.230 nan 0.000 0.462 112 G N 0.303 108.879 108.800 -0.373 0.000 2.659 112 G HA2 0.702 4.662 3.960 0.000 0.000 0.296 112 G HA3 0.702 4.662 3.960 0.000 0.000 0.296 112 G C -1.738 172.685 174.900 -0.796 0.000 1.369 112 G CA -0.316 44.633 45.100 -0.252 0.000 0.937 112 G HN 0.248 nan 8.290 nan 0.000 0.485 113 F N 0.006 119.871 119.950 -0.142 0.000 2.576 113 F HA 0.547 5.074 4.527 0.000 0.000 0.313 113 F C 0.489 176.185 175.800 -0.173 0.000 1.078 113 F CA -0.884 56.993 58.000 -0.206 0.000 0.921 113 F CB 2.014 40.701 39.000 -0.522 0.000 1.232 113 F HN 0.208 nan 8.300 nan 0.000 0.459 114 L N 1.621 122.891 121.223 0.078 0.000 2.476 114 L HA 0.201 4.541 4.340 0.000 0.000 0.264 114 L C -0.503 176.320 176.870 -0.078 0.000 1.224 114 L CA -0.325 54.547 54.840 0.053 0.000 0.821 114 L CB 0.244 42.373 42.059 0.115 0.000 1.101 114 L HN 0.573 nan 8.230 nan 0.000 0.488 115 H N -0.314 118.855 119.070 0.166 0.000 2.690 115 H HA 0.206 4.762 4.556 0.000 0.000 0.280 115 H C 0.246 175.642 175.328 0.115 0.000 1.138 115 H CA -0.215 55.922 56.048 0.148 0.000 1.241 115 H CB 0.951 30.783 29.762 0.117 0.000 1.394 115 H HN 0.454 nan 8.280 nan 0.000 0.489 116 S N 2.011 117.809 115.700 0.162 0.000 2.535 116 S HA 0.266 4.736 4.470 0.000 0.000 0.214 116 S C 1.204 175.860 174.600 0.094 0.000 0.980 116 S CA 0.267 58.539 58.200 0.120 0.000 0.907 116 S CB 0.320 63.584 63.200 0.106 0.000 0.790 116 S HN 1.078 nan 8.310 nan 0.000 0.510 117 G N 1.714 110.571 108.800 0.096 0.000 2.741 117 G HA2 -0.224 3.736 3.960 0.000 0.000 0.222 117 G HA3 -0.224 3.736 3.960 0.000 0.000 0.222 117 G C 0.178 175.089 174.900 0.018 0.000 1.364 117 G CA -0.036 45.098 45.100 0.056 0.000 0.866 117 G HN 0.669 nan 8.290 nan 0.000 0.555 118 T N -2.512 112.038 114.554 -0.007 0.000 3.296 118 T HA 0.723 5.073 4.350 0.000 0.000 0.285 118 T C 0.806 175.486 174.700 -0.032 0.000 1.014 118 T CA 1.277 63.352 62.100 -0.042 0.000 0.920 118 T CB 0.419 69.239 68.868 -0.080 0.000 1.143 118 T HN 2.222 nan 8.240 nan 0.000 0.522 119 A N 1.714 124.529 122.820 -0.009 0.000 2.511 119 A HA 0.337 4.657 4.320 0.000 0.000 0.242 119 A C 1.357 178.938 177.584 -0.006 0.000 1.069 119 A CA -0.363 51.671 52.037 -0.005 0.000 0.763 119 A CB 0.231 19.235 19.000 0.007 0.000 1.001 119 A HN 0.511 nan 8.150 nan 0.000 0.498 120 K N 1.389 121.784 120.400 -0.009 0.000 2.442 120 K HA -0.153 4.167 4.320 0.000 0.000 0.200 120 K C 1.747 178.353 176.600 0.009 0.000 1.045 120 K CA 1.588 57.871 56.287 -0.005 0.000 0.937 120 K CB -0.105 32.391 32.500 -0.006 0.000 0.757 120 K HN 0.863 nan 8.250 nan 0.000 0.474 121 S N -0.159 115.549 115.700 0.013 0.000 2.524 121 S HA 0.029 4.499 4.470 0.000 0.000 0.216 121 S C 0.815 175.433 174.600 0.030 0.000 0.987 121 S CA -0.477 57.736 58.200 0.022 0.000 0.909 121 S CB 0.081 63.294 63.200 0.021 0.000 0.781 121 S HN 0.040 nan 8.310 nan 0.000 0.521 122 V N 3.911 123.842 119.914 0.028 0.000 2.673 122 V HA 0.146 4.266 4.120 0.000 0.000 0.303 122 V C 1.710 177.834 176.094 0.051 0.000 1.046 122 V CA 1.180 63.503 62.300 0.039 0.000 1.126 122 V CB 1.024 32.869 31.823 0.037 0.000 0.934 122 V HN 0.728 nan 8.190 nan 0.000 0.487 123 T N 2.126 116.714 114.554 0.058 0.000 3.051 123 T HA 0.123 4.473 4.350 0.000 0.000 0.255 123 T C 0.460 175.212 174.700 0.087 0.000 1.085 123 T CA 0.496 62.637 62.100 0.068 0.000 1.109 123 T CB -0.065 68.836 68.868 0.056 0.000 0.921 123 T HN 0.695 nan 8.240 nan 0.000 0.488 124 C N 1.314 120.670 119.300 0.092 0.000 2.752 124 C HA 0.738 5.198 4.460 0.000 0.000 0.360 124 C C -0.976 174.094 174.990 0.133 0.000 1.081 124 C CA -0.190 58.901 59.018 0.121 0.000 1.272 124 C CB 0.849 28.662 27.740 0.121 0.000 1.754 124 C HN 0.504 nan 8.230 nan 0.000 0.483 125 T N 4.161 118.814 114.554 0.166 0.000 2.993 125 T HA 0.566 4.916 4.350 0.000 0.000 0.312 125 T C -1.925 172.912 174.700 0.228 0.000 1.115 125 T CA -0.194 62.004 62.100 0.163 0.000 1.027 125 T CB 1.232 70.149 68.868 0.082 0.000 1.116 125 T HN 0.764 nan 8.240 nan 0.000 0.464 126 Y N 3.227 123.554 120.300 0.045 0.000 2.360 126 Y HA 0.670 5.220 4.550 0.000 0.000 0.337 126 Y C -0.103 175.795 175.900 -0.004 0.000 1.039 126 Y CA -0.692 57.377 58.100 -0.052 0.000 1.109 126 Y CB 1.811 40.127 38.460 -0.240 0.000 1.201 126 Y HN 0.544 nan 8.280 nan 0.000 0.458 127 S N 7.952 123.191 115.700 -0.767 0.000 2.461 127 S HA 0.383 4.853 4.470 0.000 0.000 0.322 127 S C -2.185 171.889 174.600 -0.876 0.000 1.063 127 S CA -1.688 56.184 58.200 -0.547 0.000 1.120 127 S CB 0.972 64.082 63.200 -0.151 0.000 0.968 127 S HN 0.650 nan 8.310 nan 0.000 0.467 128 P HA 0.006 nan 4.420 nan 0.000 0.217 128 P C 1.384 178.618 177.300 -0.110 0.000 1.150 128 P CA 1.055 64.057 63.100 -0.163 0.000 0.832 128 P CB 0.105 31.869 31.700 0.107 0.000 0.787 129 A N -0.807 121.954 122.820 -0.099 0.000 1.972 129 A HA -0.127 4.193 4.320 0.000 0.000 0.219 129 A C 1.972 179.520 177.584 -0.059 0.000 1.169 129 A CA 1.470 53.475 52.037 -0.052 0.000 0.635 129 A CB -1.450 17.526 19.000 -0.039 0.000 0.810 129 A HN 0.169 nan 8.150 nan 0.000 0.446 130 L N -1.209 119.952 121.223 -0.103 0.000 2.640 130 L HA 0.159 4.499 4.340 0.000 0.000 0.230 130 L C 0.784 177.584 176.870 -0.117 0.000 1.123 130 L CA 0.176 54.969 54.840 -0.078 0.000 0.900 130 L CB -0.292 41.751 42.059 -0.027 0.000 1.146 130 L HN 0.637 nan 8.230 nan 0.000 0.484 131 N N 1.966 120.558 118.700 -0.181 0.000 2.705 131 N HA -0.243 4.497 4.740 0.000 0.000 0.255 131 N C -0.141 175.279 175.510 -0.150 0.000 1.008 131 N CA 0.444 53.437 53.050 -0.095 0.000 0.742 131 N CB -0.303 38.212 38.487 0.046 0.000 0.906 131 N HN 0.345 nan 8.380 nan 0.000 0.541 132 K N 1.434 121.599 120.400 -0.393 0.000 2.535 132 K HA 0.392 4.712 4.320 0.000 0.000 0.250 132 K C -1.241 175.117 176.600 -0.405 0.000 0.948 132 K CA -0.799 55.270 56.287 -0.363 0.000 0.796 132 K CB 1.144 33.412 32.500 -0.386 0.000 1.216 132 K HN 0.156 nan 8.250 nan 0.000 0.432 133 L N 4.763 125.796 121.223 -0.317 0.000 2.289 133 L HA 0.534 4.874 4.340 0.000 0.000 0.285 133 L C -1.622 175.032 176.870 -0.361 0.000 1.049 133 L CA 0.109 54.853 54.840 -0.161 0.000 0.804 133 L CB 0.475 42.468 42.059 -0.110 0.000 1.195 133 L HN 0.507 nan 8.230 nan 0.000 0.428 134 F N 4.618 124.521 119.950 -0.078 0.000 2.467 134 F HA 0.614 5.141 4.527 0.000 0.000 0.336 134 F C 0.219 176.002 175.800 -0.029 0.000 1.123 134 F CA -0.532 57.430 58.000 -0.063 0.000 0.964 134 F CB 1.383 40.354 39.000 -0.048 0.000 1.136 134 F HN 0.705 nan 8.300 nan 0.000 0.447 135 C N 0.966 120.324 119.300 0.096 0.000 3.173 135 C HA 0.695 5.155 4.460 0.000 0.000 0.310 135 C C -0.801 174.252 174.990 0.105 0.000 1.306 135 C CA -1.083 57.991 59.018 0.095 0.000 1.426 135 C CB 1.304 29.082 27.740 0.063 0.000 1.800 135 C HN 0.846 nan 8.230 nan 0.000 0.470 136 Q N 0.648 120.515 119.800 0.111 0.000 2.260 136 Q HA 0.477 4.817 4.340 0.000 0.000 0.238 136 Q C -0.325 175.704 176.000 0.047 0.000 0.948 136 Q CA -0.683 55.194 55.803 0.123 0.000 0.895 136 Q CB 1.111 29.919 28.738 0.118 0.000 1.218 136 Q HN 0.716 nan 8.270 nan 0.000 0.470 137 L N 1.819 123.008 121.223 -0.056 0.000 2.628 137 L HA 0.006 4.346 4.340 0.000 0.000 0.274 137 L C 0.384 177.187 176.870 -0.111 0.000 1.209 137 L CA 1.609 56.286 54.840 -0.272 0.000 0.930 137 L CB -0.304 41.336 42.059 -0.699 0.000 1.183 137 L HN 0.865 nan 8.230 nan 0.000 0.492 138 A N 2.648 125.426 122.820 -0.070 0.000 2.829 138 A HA -0.220 4.100 4.320 0.000 0.000 0.267 138 A C 0.779 178.376 177.584 0.021 0.000 1.370 138 A CA 1.410 53.434 52.037 -0.020 0.000 0.900 138 A CB -2.055 16.914 19.000 -0.052 0.000 1.044 138 A HN 0.646 nan 8.150 nan 0.000 0.691 139 K N 0.441 120.869 120.400 0.046 0.000 2.087 139 K HA 0.468 4.788 4.320 0.000 0.000 0.255 139 K C 0.390 177.028 176.600 0.063 0.000 0.988 139 K CA -0.146 56.170 56.287 0.049 0.000 0.915 139 K CB 0.331 32.864 32.500 0.054 0.000 1.043 139 K HN 0.317 nan 8.250 nan 0.000 0.457 140 T N 1.327 115.892 114.554 0.018 0.000 2.867 140 T HA 0.036 4.386 4.350 0.000 0.000 0.297 140 T C -0.020 174.686 174.700 0.010 0.000 0.989 140 T CA 0.124 62.204 62.100 -0.033 0.000 1.159 140 T CB -0.288 68.473 68.868 -0.177 0.000 0.928 140 T HN 0.404 nan 8.240 nan 0.000 0.538 141 C N 7.680 127.035 119.300 0.092 0.000 2.362 141 C HA 0.396 4.856 4.460 0.000 0.000 0.309 141 C C -2.326 172.788 174.990 0.208 0.000 1.110 141 C CA -1.772 57.364 59.018 0.198 0.000 1.485 141 C CB 0.169 28.133 27.740 0.373 0.000 1.949 141 C HN 0.629 nan 8.230 nan 0.000 0.419 142 P HA 0.356 nan 4.420 nan 0.000 0.281 142 P C -0.723 176.694 177.300 0.194 0.000 1.252 142 P CA 0.044 63.258 63.100 0.190 0.000 0.778 142 P CB 0.863 32.630 31.700 0.111 0.000 0.895 143 V N 4.579 124.582 119.914 0.147 0.000 2.531 143 V HA 0.268 4.388 4.120 0.000 0.000 0.301 143 V C 0.034 176.055 176.094 -0.121 0.000 1.034 143 V CA -0.597 61.692 62.300 -0.018 0.000 0.865 143 V CB 1.620 33.574 31.823 0.218 0.000 0.995 143 V HN 0.462 nan 8.190 nan 0.000 0.424 144 Q N 4.252 123.885 119.800 -0.279 0.000 2.230 144 Q HA 0.684 5.024 4.340 0.000 0.000 0.248 144 Q C -1.143 174.715 176.000 -0.237 0.000 0.915 144 Q CA -0.516 55.133 55.803 -0.256 0.000 0.900 144 Q CB 2.158 30.773 28.738 -0.205 0.000 1.229 144 Q HN 0.577 nan 8.270 nan 0.000 0.439 145 L N 2.053 123.122 121.223 -0.257 0.000 2.319 145 L HA 0.466 4.806 4.340 0.000 0.000 0.281 145 L C -1.204 175.540 176.870 -0.210 0.000 1.005 145 L CA -0.601 54.200 54.840 -0.065 0.000 0.828 145 L CB 0.701 42.882 42.059 0.202 0.000 1.227 145 L HN 0.543 nan 8.230 nan 0.000 0.415 146 W N 3.851 125.109 121.300 -0.070 0.000 2.573 146 W HA 0.665 5.325 4.660 0.000 0.000 0.326 146 W C -0.401 176.128 176.519 0.016 0.000 1.049 146 W CA -0.690 56.637 57.345 -0.031 0.000 1.220 146 W CB 2.077 31.482 29.460 -0.092 0.000 1.373 146 W HN 0.197 nan 8.180 nan 0.000 0.507 147 V N -0.732 119.357 119.914 0.292 0.000 2.925 147 V HA 0.468 4.588 4.120 0.000 0.000 0.311 147 V C -0.098 176.117 176.094 0.201 0.000 1.104 147 V CA -0.852 61.585 62.300 0.228 0.000 0.954 147 V CB 2.369 34.290 31.823 0.163 0.000 1.022 147 V HN 0.554 nan 8.190 nan 0.000 0.427 148 D N 1.766 122.261 120.400 0.159 0.000 2.194 148 D HA 0.084 4.724 4.640 0.000 0.000 0.204 148 D C 0.921 177.292 176.300 0.118 0.000 0.964 148 D CA 1.746 55.817 54.000 0.118 0.000 0.846 148 D CB 0.458 41.300 40.800 0.070 0.000 0.962 148 D HN 0.894 nan 8.370 nan 0.000 0.490 149 S N -1.033 114.759 115.700 0.153 0.000 2.540 149 S HA 0.407 4.877 4.470 0.000 0.000 0.275 149 S C -0.405 174.312 174.600 0.195 0.000 1.123 149 S CA -0.898 57.401 58.200 0.166 0.000 0.907 149 S CB 2.073 65.367 63.200 0.157 0.000 1.081 149 S HN -0.174 nan 8.310 nan 0.000 0.476 150 T N 5.027 119.653 114.554 0.120 0.000 2.817 150 T HA 0.323 4.673 4.350 0.000 0.000 0.295 150 T C -1.932 172.695 174.700 -0.122 0.000 0.958 150 T CA -0.354 61.764 62.100 0.031 0.000 1.157 150 T CB -0.100 68.810 68.868 0.069 0.000 0.898 150 T HN 0.566 nan 8.240 nan 0.000 0.536 151 P HA 0.307 nan 4.420 nan 0.000 0.274 151 P C -2.737 174.318 177.300 -0.409 0.000 1.256 151 P CA -1.748 60.755 63.100 -0.994 0.000 0.795 151 P CB -0.290 30.637 31.700 -1.287 0.000 1.038 152 P HA 0.228 nan 4.420 nan 0.000 0.269 152 P C -2.345 174.910 177.300 -0.074 0.000 1.215 152 P CA -0.984 62.045 63.100 -0.118 0.000 0.780 152 P CB -1.243 30.413 31.700 -0.072 0.000 0.898 153 P HA 0.127 nan 4.420 nan 0.000 0.268 153 P C 0.902 178.189 177.300 -0.022 0.000 1.204 153 P CA 1.128 64.222 63.100 -0.011 0.000 0.768 153 P CB 0.178 31.871 31.700 -0.011 0.000 0.842 154 G N 1.302 110.092 108.800 -0.017 0.000 2.218 154 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 154 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 154 G C 0.390 175.268 174.900 -0.036 0.000 0.994 154 G CA -0.162 44.922 45.100 -0.026 0.000 0.637 154 G HN 0.584 nan 8.290 nan 0.000 0.505 155 T N 2.466 116.991 114.554 -0.049 0.000 2.926 155 T HA 0.543 4.893 4.350 0.000 0.000 0.307 155 T C 0.630 175.313 174.700 -0.028 0.000 1.059 155 T CA 0.308 62.353 62.100 -0.091 0.000 1.122 155 T CB 0.893 69.629 68.868 -0.220 0.000 0.972 155 T HN 0.438 nan 8.240 nan 0.000 0.545 156 R N 0.855 121.320 120.500 -0.058 0.000 2.888 156 R HA 0.731 5.071 4.340 0.000 0.000 0.266 156 R C -1.471 174.799 176.300 -0.051 0.000 1.020 156 R CA -0.931 55.150 56.100 -0.032 0.000 0.963 156 R CB 1.975 32.251 30.300 -0.041 0.000 1.197 156 R HN 0.340 nan 8.270 nan 0.000 0.481 157 V N 1.742 121.647 119.914 -0.015 0.000 2.483 157 V HA 0.444 4.564 4.120 0.000 0.000 0.297 157 V C -0.330 175.782 176.094 0.030 0.000 1.027 157 V CA -0.792 61.509 62.300 0.002 0.000 0.855 157 V CB 1.692 33.564 31.823 0.082 0.000 0.995 157 V HN 0.609 nan 8.190 nan 0.000 0.424 158 R N 3.199 123.714 120.500 0.025 0.000 2.589 158 R HA 0.863 5.203 4.340 0.000 0.000 0.293 158 R C -0.666 175.667 176.300 0.056 0.000 0.963 158 R CA -0.360 55.759 56.100 0.031 0.000 0.905 158 R CB 1.901 32.200 30.300 -0.000 0.000 1.144 158 R HN 0.824 nan 8.270 nan 0.000 0.459 159 A N 4.840 127.682 122.820 0.036 0.000 2.355 159 A HA 0.652 4.972 4.320 0.000 0.000 0.317 159 A C -1.068 176.487 177.584 -0.049 0.000 1.094 159 A CA -0.776 51.231 52.037 -0.049 0.000 0.764 159 A CB 1.572 20.415 19.000 -0.262 0.000 1.230 159 A HN 0.800 nan 8.150 nan 0.000 0.448 160 M N 2.257 121.828 119.600 -0.049 0.000 2.421 160 M HA 0.678 5.158 4.480 0.000 0.000 0.287 160 M C -1.197 175.074 176.300 -0.048 0.000 1.183 160 M CA -0.497 54.779 55.300 -0.040 0.000 0.916 160 M CB 2.051 34.638 32.600 -0.022 0.000 1.701 160 M HN 0.962 nan 8.290 nan 0.000 0.470 161 A N 4.691 127.469 122.820 -0.069 0.000 2.324 161 A HA 0.892 5.212 4.320 0.000 0.000 0.330 161 A C -0.935 176.559 177.584 -0.150 0.000 1.165 161 A CA -0.749 51.235 52.037 -0.088 0.000 0.813 161 A CB 0.688 19.636 19.000 -0.086 0.000 1.197 161 A HN 0.930 nan 8.150 nan 0.000 0.484 162 I N -2.046 118.432 120.570 -0.153 0.000 2.969 162 I HA 0.634 4.804 4.170 0.000 0.000 0.307 162 I C -1.396 174.610 176.117 -0.185 0.000 1.149 162 I CA -1.111 60.091 61.300 -0.163 0.000 1.008 162 I CB 1.573 39.548 38.000 -0.041 0.000 1.232 162 I HN 0.534 nan 8.210 nan 0.000 0.435 163 Y N 2.568 122.884 120.300 0.027 0.000 2.411 163 Y HA 0.187 4.737 4.550 0.000 0.000 0.333 163 Y C 1.500 177.428 175.900 0.047 0.000 1.186 163 Y CA 0.006 58.131 58.100 0.042 0.000 1.381 163 Y CB 0.990 39.501 38.460 0.084 0.000 1.273 163 Y HN 0.663 nan 8.280 nan 0.000 0.546 164 K N 1.560 122.089 120.400 0.214 0.000 2.062 164 K HA -0.096 4.224 4.320 0.000 0.000 0.205 164 K C -0.144 176.527 176.600 0.119 0.000 1.051 164 K CA 0.864 57.224 56.287 0.122 0.000 0.941 164 K CB 0.097 32.646 32.500 0.083 0.000 0.719 164 K HN 0.736 nan 8.250 nan 0.000 0.440 165 Q N 0.961 120.855 119.800 0.156 0.000 2.313 165 Q HA -0.007 4.333 4.340 0.000 0.000 0.266 165 Q C 1.058 177.088 176.000 0.051 0.000 0.989 165 Q CA 0.034 55.895 55.803 0.096 0.000 0.890 165 Q CB 1.481 30.292 28.738 0.120 0.000 1.200 165 Q HN 0.344 nan 8.270 nan 0.000 0.396 166 S N 2.069 117.772 115.700 0.006 0.000 2.402 166 S HA -0.323 4.147 4.470 0.000 0.000 0.233 166 S C 1.584 176.146 174.600 -0.065 0.000 1.030 166 S CA 1.722 59.915 58.200 -0.011 0.000 1.003 166 S CB -0.284 62.906 63.200 -0.016 0.000 0.813 166 S HN 0.794 nan 8.310 nan 0.000 0.477 167 Q N -0.023 119.673 119.800 -0.174 0.000 2.369 167 Q HA -0.051 4.289 4.340 0.000 0.000 0.206 167 Q C 1.270 177.031 176.000 -0.397 0.000 0.963 167 Q CA 1.309 56.920 55.803 -0.319 0.000 0.894 167 Q CB -0.446 28.009 28.738 -0.471 0.000 0.965 167 Q HN 0.707 nan 8.270 nan 0.000 0.475 168 H N 0.301 119.357 119.070 -0.023 0.000 2.986 168 H HA 0.201 4.757 4.556 0.000 0.000 0.267 168 H C 1.947 177.339 175.328 0.106 0.000 1.072 168 H CA 0.663 56.678 56.048 -0.055 0.000 1.202 168 H CB 0.182 29.785 29.762 -0.265 0.000 1.535 168 H HN 0.458 nan 8.280 nan 0.000 0.522 169 M N 0.624 120.344 119.600 0.200 0.000 2.260 169 M HA -0.100 4.380 4.480 0.000 0.000 0.261 169 M C 1.853 178.245 176.300 0.153 0.000 1.066 169 M CA 2.107 57.521 55.300 0.190 0.000 1.082 169 M CB -0.939 31.727 32.600 0.109 0.000 1.388 169 M HN -0.005 nan 8.290 nan 0.000 0.419 170 T N -2.068 112.558 114.554 0.120 0.000 3.113 170 T HA 0.078 4.428 4.350 0.000 0.000 0.256 170 T C 0.564 175.336 174.700 0.119 0.000 1.131 170 T CA 0.128 62.285 62.100 0.096 0.000 1.074 170 T CB -0.225 68.682 68.868 0.065 0.000 0.944 170 T HN 0.637 nan 8.240 nan 0.000 0.516 171 E N 1.492 121.801 120.200 0.182 0.000 2.259 171 E HA 0.360 4.710 4.350 0.000 0.000 0.281 171 E C -0.698 176.026 176.600 0.207 0.000 1.027 171 E CA -0.646 55.870 56.400 0.193 0.000 0.838 171 E CB 1.154 30.976 29.700 0.204 0.000 1.066 171 E HN 0.081 nan 8.360 nan 0.000 0.401 172 V N 4.884 124.855 119.914 0.095 0.000 2.599 172 V HA -0.037 4.083 4.120 0.000 0.000 0.300 172 V C 0.191 176.260 176.094 -0.042 0.000 1.034 172 V CA -0.141 62.145 62.300 -0.024 0.000 1.115 172 V CB 1.018 32.782 31.823 -0.097 0.000 0.934 172 V HN 0.475 nan 8.190 nan 0.000 0.485 173 V N 7.794 127.581 119.914 -0.212 0.000 2.470 173 V HA 0.411 4.531 4.120 0.000 0.000 0.276 173 V C 0.471 176.453 176.094 -0.186 0.000 1.040 173 V CA -0.068 62.050 62.300 -0.304 0.000 1.008 173 V CB 0.403 31.927 31.823 -0.499 0.000 0.990 173 V HN 1.070 nan 8.190 nan 0.000 0.477 174 R N 4.042 124.521 120.500 -0.036 0.000 2.831 174 R HA 0.699 5.039 4.340 0.000 0.000 0.266 174 R C -0.700 175.667 176.300 0.111 0.000 1.051 174 R CA -1.213 54.920 56.100 0.054 0.000 0.943 174 R CB 1.720 32.072 30.300 0.085 0.000 1.228 174 R HN 0.407 nan 8.270 nan 0.000 0.467 175 R N 0.257 120.844 120.500 0.144 0.000 2.641 175 R HA 0.180 4.520 4.340 0.000 0.000 0.269 175 R C 0.423 176.811 176.300 0.148 0.000 1.074 175 R CA -0.163 56.020 56.100 0.138 0.000 1.133 175 R CB 0.436 30.812 30.300 0.127 0.000 1.029 175 R HN 0.802 nan 8.270 nan 0.000 0.488 176 C N 1.119 120.526 119.300 0.179 0.000 2.705 176 C HA 0.209 4.669 4.460 0.000 0.000 0.365 176 C C -1.154 173.915 174.990 0.132 0.000 1.353 176 C CA -1.510 57.607 59.018 0.164 0.000 2.339 176 C CB 0.260 28.124 27.740 0.206 0.000 2.576 176 C HN 0.613 nan 8.230 nan 0.000 0.716 177 P HA -0.159 nan 4.420 nan 0.000 0.219 177 P C 1.489 178.840 177.300 0.084 0.000 1.146 177 P CA 1.830 64.979 63.100 0.082 0.000 0.808 177 P CB -0.422 31.319 31.700 0.069 0.000 0.779 178 H N -1.217 117.845 119.070 -0.013 0.000 2.306 178 H HA -0.052 4.504 4.556 0.000 0.000 0.307 178 H C 1.708 176.980 175.328 -0.094 0.000 1.061 178 H CA 1.343 57.337 56.048 -0.091 0.000 1.359 178 H CB -0.316 29.326 29.762 -0.200 0.000 1.407 178 H HN 0.176 nan 8.280 nan 0.000 0.517 179 H N 0.411 119.365 119.070 -0.194 0.000 2.421 179 H HA -0.104 4.452 4.556 0.000 0.000 0.298 179 H C 2.213 177.453 175.328 -0.146 0.000 1.087 179 H CA 1.452 57.351 56.048 -0.248 0.000 1.330 179 H CB 0.157 29.881 29.762 -0.063 0.000 1.388 179 H HN 0.676 nan 8.280 nan 0.000 0.526 180 E N 1.160 121.384 120.200 0.039 0.000 2.409 180 E HA -0.115 4.235 4.350 0.000 0.000 0.198 180 E C 1.240 177.830 176.600 -0.017 0.000 1.024 180 E CA 0.648 57.064 56.400 0.027 0.000 0.861 180 E CB 0.148 29.881 29.700 0.055 0.000 0.788 180 E HN 0.411 nan 8.360 nan 0.000 0.521 181 R N -0.434 120.029 120.500 -0.061 0.000 2.509 181 R HA 0.259 4.599 4.340 0.000 0.000 0.300 181 R C 0.595 176.837 176.300 -0.097 0.000 0.985 181 R CA -0.186 55.877 56.100 -0.062 0.000 1.092 181 R CB 0.345 30.624 30.300 -0.035 0.000 1.237 181 R HN 0.182 nan 8.270 nan 0.000 0.546 182 C N 0.452 119.669 119.300 -0.139 0.000 2.576 182 C HA 0.100 4.560 4.460 0.000 0.000 0.267 182 C C 1.250 176.209 174.990 -0.052 0.000 1.364 182 C CA 0.211 59.154 59.018 -0.123 0.000 1.723 182 C CB -0.898 26.756 27.740 -0.143 0.000 1.778 182 C HN 0.612 nan 8.230 nan 0.000 0.572 183 S N 1.638 117.311 115.700 -0.045 0.000 3.631 183 S HA -0.201 4.269 4.470 0.000 0.000 0.366 183 S C 0.309 174.890 174.600 -0.032 0.000 0.993 183 S CA 1.037 59.216 58.200 -0.035 0.000 1.167 183 S CB -1.019 62.166 63.200 -0.025 0.000 0.909 183 S HN 0.893 nan 8.310 nan 0.000 0.478 184 D N -0.287 120.093 120.400 -0.035 0.000 2.501 184 D HA 0.344 4.984 4.640 0.000 0.000 0.226 184 D C 0.423 176.692 176.300 -0.050 0.000 1.198 184 D CA 0.185 54.167 54.000 -0.030 0.000 0.830 184 D CB 0.229 41.021 40.800 -0.013 0.000 1.014 184 D HN 0.303 nan 8.370 nan 0.000 0.496 185 S N 0.525 116.183 115.700 -0.069 0.000 2.589 185 S HA 0.097 4.567 4.470 0.000 0.000 0.265 185 S C 0.711 175.259 174.600 -0.087 0.000 1.342 185 S CA -0.010 58.129 58.200 -0.103 0.000 1.005 185 S CB 0.709 63.835 63.200 -0.124 0.000 0.909 185 S HN 0.347 nan 8.310 nan 0.000 0.555 186 D N 0.063 120.399 120.400 -0.107 0.000 2.440 186 D HA 0.251 4.891 4.640 0.000 0.000 0.216 186 D C 1.156 177.411 176.300 -0.076 0.000 1.150 186 D CA 0.582 54.538 54.000 -0.074 0.000 0.832 186 D CB -0.336 40.430 40.800 -0.058 0.000 0.992 186 D HN 0.856 nan 8.370 nan 0.000 0.502 187 G N 0.253 108.993 108.800 -0.100 0.000 2.317 187 G HA2 -0.318 3.642 3.960 0.000 0.000 0.227 187 G HA3 -0.318 3.642 3.960 0.000 0.000 0.227 187 G C 0.715 175.546 174.900 -0.114 0.000 1.042 187 G CA 0.381 45.428 45.100 -0.088 0.000 0.623 187 G HN 0.303 nan 8.290 nan 0.000 0.509 188 L N 1.430 122.567 121.223 -0.144 0.000 2.349 188 L HA 0.733 5.073 4.340 0.000 0.000 0.200 188 L C 2.077 178.647 176.870 -0.500 0.000 1.064 188 L CA 1.538 56.282 54.840 -0.160 0.000 0.821 188 L CB -0.739 41.331 42.059 0.018 0.000 1.027 188 L HN 0.634 nan 8.230 nan 0.000 0.476 189 A N 0.728 123.069 122.820 -0.798 0.000 2.409 189 A HA 0.471 4.791 4.320 0.000 0.000 0.267 189 A C -2.254 174.880 177.584 -0.750 0.000 1.127 189 A CA -0.953 50.253 52.037 -1.386 0.000 0.795 189 A CB -0.597 17.776 19.000 -1.046 0.000 1.061 189 A HN 0.013 nan 8.150 nan 0.000 0.502 190 P HA 0.117 nan 4.420 nan 0.000 0.271 190 P C -1.787 175.344 177.300 -0.281 0.000 1.218 190 P CA -1.134 61.700 63.100 -0.444 0.000 0.780 190 P CB 0.394 31.794 31.700 -0.501 0.000 0.901 191 P HA -0.150 nan 4.420 nan 0.000 0.225 191 P C 0.735 178.031 177.300 -0.007 0.000 1.148 191 P CA 1.435 64.487 63.100 -0.080 0.000 0.779 191 P CB 0.211 31.875 31.700 -0.060 0.000 0.780 192 Q N -1.460 118.355 119.800 0.025 0.000 2.331 192 Q HA 0.003 4.343 4.340 0.000 0.000 0.203 192 Q C 0.918 177.024 176.000 0.177 0.000 0.944 192 Q CA 0.412 56.283 55.803 0.113 0.000 0.892 192 Q CB -0.567 28.253 28.738 0.137 0.000 0.983 192 Q HN 0.551 nan 8.270 nan 0.000 0.482 193 H N 0.395 119.407 119.070 -0.097 0.000 2.848 193 H HA -0.022 4.534 4.556 0.000 0.000 0.317 193 H C 0.783 176.148 175.328 0.062 0.000 1.046 193 H CA -0.451 55.607 56.048 0.017 0.000 1.470 193 H CB 1.241 30.988 29.762 -0.025 0.000 1.483 193 H HN 0.120 nan 8.280 nan 0.000 0.548 194 L N 5.198 126.516 121.223 0.158 0.000 2.027 194 L HA 0.025 4.365 4.340 0.000 0.000 0.206 194 L C 0.562 177.434 176.870 0.003 0.000 1.074 194 L CA 1.595 56.480 54.840 0.076 0.000 0.745 194 L CB 0.143 42.241 42.059 0.064 0.000 0.898 194 L HN 0.485 nan 8.230 nan 0.000 0.433 195 I N 0.915 121.479 120.570 -0.009 0.000 2.331 195 I HA 0.278 4.448 4.170 0.000 0.000 0.292 195 I C 0.009 176.196 176.117 0.118 0.000 0.998 195 I CA -0.347 60.866 61.300 -0.144 0.000 1.267 195 I CB 0.944 38.793 38.000 -0.252 0.000 1.386 195 I HN 0.119 nan 8.210 nan 0.000 0.476 196 R N 4.245 124.804 120.500 0.099 0.000 2.832 196 R HA 0.746 5.086 4.340 0.000 0.000 0.271 196 R C -1.208 175.223 176.300 0.218 0.000 0.996 196 R CA -0.981 55.282 56.100 0.272 0.000 0.977 196 R CB 2.664 33.063 30.300 0.165 0.000 1.168 196 R HN 0.302 nan 8.270 nan 0.000 0.482 197 V N 1.332 121.355 119.914 0.182 0.000 2.435 197 V HA 0.190 4.310 4.120 0.000 0.000 0.290 197 V C -0.070 176.038 176.094 0.023 0.000 1.030 197 V CA -0.542 61.757 62.300 -0.002 0.000 0.881 197 V CB 1.489 33.239 31.823 -0.122 0.000 0.983 197 V HN 0.687 nan 8.190 nan 0.000 0.445 198 E N 3.318 123.515 120.200 -0.004 0.000 2.249 198 E HA 0.488 4.838 4.350 0.000 0.000 0.280 198 E C 0.821 177.420 176.600 -0.002 0.000 1.016 198 E CA 0.338 56.755 56.400 0.029 0.000 0.830 198 E CB 1.159 30.902 29.700 0.072 0.000 1.081 198 E HN 1.028 nan 8.360 nan 0.000 0.395 199 G N 4.270 113.070 108.800 -0.001 0.000 2.314 199 G HA2 -0.263 3.697 3.960 0.000 0.000 0.292 199 G HA3 -0.263 3.697 3.960 0.000 0.000 0.292 199 G C -0.348 174.513 174.900 -0.064 0.000 1.059 199 G CA 0.521 45.606 45.100 -0.025 0.000 0.982 199 G HN 0.523 nan 8.290 nan 0.000 0.505 200 N N -0.385 118.282 118.700 -0.055 0.000 2.594 200 N HA 0.259 4.999 4.740 0.000 0.000 0.280 200 N C 1.225 176.709 175.510 -0.043 0.000 1.156 200 N CA -0.697 52.308 53.050 -0.075 0.000 0.831 200 N CB 0.929 39.348 38.487 -0.113 0.000 1.379 200 N HN 0.049 nan 8.380 nan 0.000 0.536 201 L N 1.986 123.185 121.223 -0.039 0.000 2.456 201 L HA 0.049 4.389 4.340 0.000 0.000 0.224 201 L C 1.681 178.537 176.870 -0.023 0.000 1.148 201 L CA 0.781 55.608 54.840 -0.022 0.000 0.825 201 L CB 0.046 42.090 42.059 -0.025 0.000 0.937 201 L HN 0.290 nan 8.230 nan 0.000 0.450 202 R N 0.099 120.574 120.500 -0.042 0.000 2.359 202 R HA 0.257 4.597 4.340 0.000 0.000 0.231 202 R C 0.688 176.954 176.300 -0.056 0.000 0.913 202 R CA -0.168 55.904 56.100 -0.046 0.000 1.075 202 R CB 0.255 30.520 30.300 -0.058 0.000 1.087 202 R HN 0.134 nan 8.270 nan 0.000 0.515 203 A N 1.957 124.744 122.820 -0.055 0.000 2.477 203 A HA 0.080 4.400 4.320 0.000 0.000 0.246 203 A C -0.203 177.324 177.584 -0.095 0.000 1.078 203 A CA 0.267 52.238 52.037 -0.109 0.000 0.770 203 A CB 0.251 19.196 19.000 -0.093 0.000 1.011 203 A HN 0.220 nan 8.150 nan 0.000 0.494 204 E N 0.539 120.624 120.200 -0.192 0.000 2.238 204 E HA 0.463 4.813 4.350 0.000 0.000 0.267 204 E C -1.815 174.621 176.600 -0.273 0.000 0.887 204 E CA -0.324 56.012 56.400 -0.108 0.000 0.769 204 E CB 1.839 31.506 29.700 -0.055 0.000 1.187 204 E HN 0.661 nan 8.360 nan 0.000 0.416 205 Y N 1.542 121.820 120.300 -0.038 0.000 2.335 205 Y HA 0.357 4.907 4.550 0.000 0.000 0.338 205 Y C -0.417 175.497 175.900 0.024 0.000 0.977 205 Y CA -0.948 57.132 58.100 -0.034 0.000 1.114 205 Y CB 1.226 39.527 38.460 -0.265 0.000 1.182 205 Y HN 0.341 nan 8.280 nan 0.000 0.463 206 L N 3.599 124.964 121.223 0.238 0.000 2.322 206 L HA 0.539 4.879 4.340 0.000 0.000 0.281 206 L C -1.277 175.765 176.870 0.288 0.000 1.014 206 L CA -0.432 54.525 54.840 0.195 0.000 0.815 206 L CB 1.415 43.538 42.059 0.107 0.000 1.247 206 L HN 0.548 nan 8.230 nan 0.000 0.421 207 D N 3.346 123.879 120.400 0.221 0.000 2.441 207 D HA 0.189 4.829 4.640 0.000 0.000 0.231 207 D C -0.933 175.449 176.300 0.138 0.000 1.073 207 D CA -0.167 53.988 54.000 0.257 0.000 0.850 207 D CB 0.855 41.808 40.800 0.256 0.000 1.062 207 D HN 0.457 nan 8.370 nan 0.000 0.524 208 D N 1.981 122.435 120.400 0.090 0.000 2.412 208 D HA -0.053 4.587 4.640 0.000 0.000 0.257 208 D C 1.433 177.643 176.300 -0.150 0.000 1.217 208 D CA 0.033 54.017 54.000 -0.027 0.000 0.897 208 D CB 0.783 41.552 40.800 -0.052 0.000 1.132 208 D HN 0.518 nan 8.370 nan 0.000 0.493 209 R N 3.173 123.589 120.500 -0.140 0.000 2.193 209 R HA -0.133 4.207 4.340 0.000 0.000 0.229 209 R C 0.694 176.722 176.300 -0.454 0.000 1.110 209 R CA 1.207 57.182 56.100 -0.207 0.000 0.988 209 R CB -0.142 30.105 30.300 -0.089 0.000 0.871 209 R HN 0.404 nan 8.270 nan 0.000 0.458 210 N N 0.021 118.467 118.700 -0.423 0.000 2.508 210 N HA -0.059 4.681 4.740 0.000 0.000 0.186 210 N C 1.314 176.471 175.510 -0.588 0.000 1.034 210 N CA 1.141 53.927 53.050 -0.440 0.000 0.885 210 N CB 0.374 38.737 38.487 -0.206 0.000 1.135 210 N HN 0.336 nan 8.380 nan 0.000 0.435 211 T N -2.361 111.949 114.554 -0.408 0.000 3.057 211 T HA 0.118 4.468 4.350 0.000 0.000 0.254 211 T C 0.419 175.067 174.700 -0.086 0.000 1.094 211 T CA 0.062 62.040 62.100 -0.203 0.000 1.088 211 T CB -0.230 68.593 68.868 -0.074 0.000 0.934 211 T HN 0.203 nan 8.240 nan 0.000 0.497 212 F N 0.265 120.230 119.950 0.025 0.000 2.748 212 F HA -0.180 4.347 4.527 0.000 0.000 0.370 212 F C 0.706 176.502 175.800 -0.006 0.000 0.620 212 F CA 0.032 58.053 58.000 0.034 0.000 1.233 212 F CB -2.096 36.916 39.000 0.022 0.000 1.708 212 F HN 0.235 nan 8.300 nan 0.000 0.298 213 R N 0.168 120.707 120.500 0.065 0.000 2.582 213 R HA 0.440 4.780 4.340 0.000 0.000 0.271 213 R C 0.111 176.435 176.300 0.041 0.000 1.078 213 R CA -0.269 55.806 56.100 -0.041 0.000 1.127 213 R CB 0.453 30.729 30.300 -0.039 0.000 1.038 213 R HN 0.372 nan 8.270 nan 0.000 0.500 214 H N -0.357 118.638 119.070 -0.126 0.000 2.479 214 H HA 0.369 4.925 4.556 0.000 0.000 0.335 214 H C -0.190 175.053 175.328 -0.141 0.000 1.142 214 H CA -0.750 55.127 56.048 -0.285 0.000 1.234 214 H CB 1.732 30.986 29.762 -0.847 0.000 1.503 214 H HN 0.655 nan 8.280 nan 0.000 0.510 215 S N 1.252 117.037 115.700 0.141 0.000 2.588 215 S HA 0.473 4.943 4.470 0.000 0.000 0.269 215 S C -1.446 173.220 174.600 0.111 0.000 1.157 215 S CA -0.931 57.326 58.200 0.095 0.000 0.824 215 S CB 1.833 65.059 63.200 0.043 0.000 1.126 215 S HN 0.435 nan 8.310 nan 0.000 0.464 216 V N 1.062 120.966 119.914 -0.018 0.000 2.656 216 V HA 0.903 5.023 4.120 0.000 0.000 0.307 216 V C -1.084 174.919 176.094 -0.152 0.000 1.051 216 V CA -0.469 61.670 62.300 -0.269 0.000 0.893 216 V CB 1.475 33.048 31.823 -0.416 0.000 0.999 216 V HN 1.228 nan 8.190 nan 0.000 0.426 217 V N 7.334 127.128 119.914 -0.200 0.000 2.789 217 V HA 0.898 5.018 4.120 0.000 0.000 0.311 217 V C -0.880 175.144 176.094 -0.116 0.000 1.073 217 V CA 0.212 62.453 62.300 -0.099 0.000 0.921 217 V CB 2.275 34.059 31.823 -0.065 0.000 1.009 217 V HN 1.328 nan 8.190 nan 0.000 0.426 218 V N 3.417 123.285 119.914 -0.077 0.000 3.102 218 V HA 0.816 4.936 4.120 0.000 0.000 0.312 218 V C -2.951 173.106 176.094 -0.062 0.000 1.135 218 V CA -2.755 59.492 62.300 -0.088 0.000 1.022 218 V CB 1.873 33.627 31.823 -0.116 0.000 1.056 218 V HN 0.732 nan 8.190 nan 0.000 0.436 219 P HA 0.245 nan 4.420 nan 0.000 0.275 219 P C -1.372 175.897 177.300 -0.053 0.000 1.227 219 P CA 0.112 63.182 63.100 -0.050 0.000 0.781 219 P CB 0.111 31.771 31.700 -0.066 0.000 0.906 220 Y N 3.052 123.285 120.300 -0.111 0.000 2.377 220 Y HA 0.207 4.757 4.550 0.000 0.000 0.330 220 Y C 0.098 175.930 175.900 -0.113 0.000 1.108 220 Y CA 0.376 58.406 58.100 -0.117 0.000 1.308 220 Y CB 0.481 38.857 38.460 -0.140 0.000 1.216 220 Y HN 0.297 nan 8.280 nan 0.000 0.518 221 E N 8.015 127.644 120.200 -0.950 0.000 2.222 221 E HA 0.357 4.707 4.350 0.000 0.000 0.267 221 E C -2.633 173.366 176.600 -1.002 0.000 0.884 221 E CA -2.410 53.567 56.400 -0.705 0.000 0.764 221 E CB 1.677 31.134 29.700 -0.404 0.000 1.169 221 E HN 0.517 nan 8.360 nan 0.000 0.413 222 P HA 0.162 nan 4.420 nan 0.000 0.270 222 P C -2.431 174.718 177.300 -0.251 0.000 1.223 222 P CA -1.029 61.909 63.100 -0.269 0.000 0.785 222 P CB -0.218 31.446 31.700 -0.060 0.000 0.923 223 P HA 0.039 nan 4.420 nan 0.000 0.267 223 P C -0.319 176.901 177.300 -0.133 0.000 1.200 223 P CA 0.367 63.364 63.100 -0.172 0.000 0.772 223 P CB 0.357 31.970 31.700 -0.145 0.000 0.855 224 E N 0.312 120.433 120.200 -0.132 0.000 2.345 224 E HA 0.215 4.565 4.350 0.000 0.000 0.259 224 E C -0.251 176.307 176.600 -0.070 0.000 1.117 224 E CA -1.033 55.308 56.400 -0.099 0.000 0.913 224 E CB 0.507 30.147 29.700 -0.100 0.000 1.057 224 E HN 0.114 nan 8.360 nan 0.000 0.432 225 V N 1.623 121.506 119.914 -0.052 0.000 2.720 225 V HA 0.073 4.193 4.120 0.000 0.000 0.307 225 V C 1.370 177.445 176.094 -0.031 0.000 1.071 225 V CA 2.025 64.305 62.300 -0.034 0.000 1.199 225 V CB 0.259 32.066 31.823 -0.027 0.000 0.900 225 V HN 1.068 nan 8.190 nan 0.000 0.494 226 G N 3.602 112.390 108.800 -0.020 0.000 2.175 226 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 226 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 226 G C 0.265 175.156 174.900 -0.015 0.000 0.982 226 G CA 0.275 45.368 45.100 -0.012 0.000 0.641 226 G HN 1.111 nan 8.290 nan 0.000 0.527 227 S N -0.719 114.960 115.700 -0.036 0.000 2.568 227 S HA 0.636 5.106 4.470 0.000 0.000 0.293 227 S C 0.059 174.617 174.600 -0.070 0.000 1.089 227 S CA -0.054 58.111 58.200 -0.059 0.000 0.945 227 S CB 1.600 64.738 63.200 -0.103 0.000 1.077 227 S HN 0.078 nan 8.310 nan 0.000 0.485 228 D N 1.115 121.461 120.400 -0.090 0.000 2.398 228 D HA 0.213 4.853 4.640 0.000 0.000 0.210 228 D C 0.508 176.571 176.300 -0.395 0.000 1.094 228 D CA 0.377 54.331 54.000 -0.077 0.000 0.839 228 D CB 0.253 41.163 40.800 0.183 0.000 0.963 228 D HN 0.614 nan 8.370 nan 0.000 0.506 229 C N -1.400 117.536 119.300 -0.607 0.000 3.236 229 C HA 0.757 5.217 4.460 0.000 0.000 0.312 229 C C -0.110 174.582 174.990 -0.497 0.000 1.374 229 C CA -0.682 57.819 59.018 -0.861 0.000 1.455 229 C CB 1.474 28.094 27.740 -1.867 0.000 1.834 229 C HN -0.049 nan 8.230 nan 0.000 0.460 230 T N 1.877 116.178 114.554 -0.422 0.000 2.867 230 T HA 0.680 5.030 4.350 0.000 0.000 0.282 230 T C -0.205 174.325 174.700 -0.284 0.000 1.000 230 T CA 0.039 61.950 62.100 -0.314 0.000 1.042 230 T CB 1.396 70.083 68.868 -0.302 0.000 0.973 230 T HN 0.885 nan 8.240 nan 0.000 0.465 231 T N 3.198 117.600 114.554 -0.253 0.000 2.841 231 T HA 0.621 4.971 4.350 0.000 0.000 0.283 231 T C -0.272 174.278 174.700 -0.250 0.000 1.000 231 T CA -0.515 61.463 62.100 -0.203 0.000 0.977 231 T CB 0.767 69.549 68.868 -0.143 0.000 0.979 231 T HN 0.403 nan 8.240 nan 0.000 0.446 232 I N 2.192 122.643 120.570 -0.198 0.000 2.530 232 I HA 0.360 4.530 4.170 0.000 0.000 0.297 232 I C -0.115 175.868 176.117 -0.223 0.000 1.011 232 I CA -0.899 60.204 61.300 -0.329 0.000 1.107 232 I CB 1.707 39.454 38.000 -0.421 0.000 1.285 232 I HN 0.613 nan 8.210 nan 0.000 0.436 233 H N 5.237 124.103 119.070 -0.340 0.000 2.541 233 H HA 0.384 4.940 4.556 0.000 0.000 0.316 233 H C -1.305 173.862 175.328 -0.268 0.000 1.043 233 H CA -0.623 55.307 56.048 -0.196 0.000 1.232 233 H CB 1.153 30.854 29.762 -0.102 0.000 1.406 233 H HN 0.384 nan 8.280 nan 0.000 0.469 234 Y N 1.594 121.978 120.300 0.140 0.000 2.496 234 Y HA 0.255 4.805 4.550 0.000 0.000 0.331 234 Y C 0.314 176.230 175.900 0.028 0.000 1.140 234 Y CA -0.884 57.239 58.100 0.038 0.000 1.166 234 Y CB 1.253 39.713 38.460 0.000 0.000 1.249 234 Y HN 0.618 nan 8.280 nan 0.000 0.479 235 N N 0.856 119.623 118.700 0.112 0.000 2.249 235 N HA 0.256 4.996 4.740 0.000 0.000 0.296 235 N C -1.921 173.533 175.510 -0.092 0.000 1.051 235 N CA -0.809 52.283 53.050 0.069 0.000 0.815 235 N CB 1.593 40.108 38.487 0.046 0.000 1.487 235 N HN 0.487 nan 8.380 nan 0.000 0.475 236 Y N 1.287 121.605 120.300 0.031 0.000 2.331 236 Y HA 0.308 4.858 4.550 0.000 0.000 0.338 236 Y C 1.209 177.056 175.900 -0.089 0.000 0.992 236 Y CA -0.656 57.436 58.100 -0.013 0.000 1.121 236 Y CB 1.362 39.807 38.460 -0.026 0.000 1.184 236 Y HN 0.365 nan 8.280 nan 0.000 0.469 237 M N 2.002 121.595 119.600 -0.012 0.000 2.453 237 M HA 0.209 4.689 4.480 0.000 0.000 0.239 237 M C -0.643 175.472 176.300 -0.307 0.000 1.151 237 M CA 0.228 55.441 55.300 -0.144 0.000 0.989 237 M CB -0.755 31.786 32.600 -0.097 0.000 1.548 237 M HN 0.504 nan 8.290 nan 0.000 0.479 238 C N -0.639 118.529 119.300 -0.220 0.000 3.086 238 C HA 0.550 5.010 4.460 0.000 0.000 0.311 238 C C -0.487 174.431 174.990 -0.121 0.000 1.260 238 C CA -1.009 57.877 59.018 -0.220 0.000 1.426 238 C CB 1.658 29.410 27.740 0.020 0.000 1.826 238 C HN 0.388 nan 8.230 nan 0.000 0.474 239 Y N 1.087 121.419 120.300 0.055 0.000 2.326 239 Y HA 0.159 4.709 4.550 0.000 0.000 0.333 239 Y C 1.769 177.709 175.900 0.067 0.000 1.240 239 Y CA 0.433 58.572 58.100 0.066 0.000 1.365 239 Y CB 0.801 39.317 38.460 0.092 0.000 1.289 239 Y HN 0.739 nan 8.280 nan 0.000 0.548 240 S N 0.171 116.006 115.700 0.226 0.000 2.419 240 S HA -0.174 4.296 4.470 0.000 0.000 0.233 240 S C 1.844 176.525 174.600 0.134 0.000 1.016 240 S CA 1.484 59.765 58.200 0.134 0.000 0.974 240 S CB -0.371 62.873 63.200 0.074 0.000 0.786 240 S HN 0.767 nan 8.310 nan 0.000 0.492 241 S N -0.304 115.488 115.700 0.154 0.000 2.593 241 S HA 0.099 4.569 4.470 0.000 0.000 0.217 241 S C 0.649 175.323 174.600 0.122 0.000 0.966 241 S CA -0.370 57.889 58.200 0.098 0.000 0.914 241 S CB -0.811 62.411 63.200 0.036 0.000 0.776 241 S HN 0.382 nan 8.310 nan 0.000 0.523 242 C N 4.681 124.102 119.300 0.201 0.000 2.517 242 C HA 0.197 4.657 4.460 0.000 0.000 0.403 242 C C 0.912 175.981 174.990 0.132 0.000 1.467 242 C CA -0.364 58.780 59.018 0.210 0.000 1.542 242 C CB -1.412 26.508 27.740 0.299 0.000 2.482 242 C HN 0.546 nan 8.230 nan 0.000 0.610 243 M N 3.263 122.920 119.600 0.095 0.000 2.245 243 M HA 0.226 4.706 4.480 0.000 0.000 0.344 243 M C 1.457 177.796 176.300 0.066 0.000 1.170 243 M CA 0.984 56.318 55.300 0.057 0.000 1.135 243 M CB -0.514 32.105 32.600 0.032 0.000 1.574 243 M HN 1.075 nan 8.290 nan 0.000 0.452 244 G N 2.132 110.959 108.800 0.044 0.000 2.245 244 G HA2 -0.225 3.735 3.960 0.000 0.000 0.264 244 G HA3 -0.225 3.735 3.960 0.000 0.000 0.264 244 G C 0.503 175.443 174.900 0.068 0.000 0.985 244 G CA 0.534 45.662 45.100 0.047 0.000 0.625 244 G HN 1.033 nan 8.290 nan 0.000 0.536 245 G N -1.007 107.849 108.800 0.093 0.000 3.414 245 G HA2 0.547 4.507 3.960 0.000 0.000 0.189 245 G HA3 0.547 4.507 3.960 0.000 0.000 0.189 245 G C 1.342 176.327 174.900 0.142 0.000 1.329 245 G CA 0.397 45.575 45.100 0.130 0.000 0.851 245 G HN 0.233 nan 8.290 nan 0.000 0.671 246 M N 0.121 119.833 119.600 0.187 0.000 2.202 246 M HA -0.048 4.432 4.480 0.000 0.000 0.262 246 M C 1.013 177.356 176.300 0.072 0.000 1.063 246 M CA 0.981 56.422 55.300 0.235 0.000 1.097 246 M CB -0.282 32.453 32.600 0.226 0.000 1.382 246 M HN 0.542 nan 8.290 nan 0.000 0.413 247 N N 1.394 120.128 118.700 0.056 0.000 2.725 247 N HA -0.222 4.518 4.740 0.000 0.000 0.251 247 N C -0.555 174.941 175.510 -0.024 0.000 1.031 247 N CA 1.054 54.104 53.050 -0.000 0.000 0.720 247 N CB -0.442 38.010 38.487 -0.058 0.000 0.930 247 N HN 0.551 nan 8.380 nan 0.000 0.543 248 R N -2.800 117.710 120.500 0.018 0.000 3.954 248 R HA -0.216 4.124 4.340 0.000 0.000 0.422 248 R C -0.270 176.030 176.300 0.001 0.000 1.091 248 R CA 1.481 57.589 56.100 0.014 0.000 1.168 248 R CB -1.305 28.997 30.300 0.003 0.000 1.752 248 R HN 0.442 nan 8.270 nan 0.000 0.547 249 R N 2.012 122.498 120.500 -0.022 0.000 2.308 249 R HA 0.243 4.583 4.340 0.000 0.000 0.305 249 R C -2.010 174.359 176.300 0.115 0.000 1.053 249 R CA -1.603 54.477 56.100 -0.033 0.000 0.957 249 R CB 0.619 30.722 30.300 -0.329 0.000 1.022 249 R HN -0.043 nan 8.270 nan 0.000 0.461 250 P HA 0.070 nan 4.420 nan 0.000 0.271 250 P C -0.524 176.859 177.300 0.140 0.000 1.218 250 P CA 0.050 63.198 63.100 0.080 0.000 0.780 250 P CB 0.701 32.424 31.700 0.038 0.000 0.901 251 I N -0.506 120.084 120.570 0.034 0.000 2.957 251 I HA 0.606 4.776 4.170 0.000 0.000 0.310 251 I C -0.858 175.230 176.117 -0.049 0.000 1.063 251 I CA -1.591 59.695 61.300 -0.025 0.000 1.033 251 I CB 1.941 39.867 38.000 -0.124 0.000 1.230 251 I HN 0.099 nan 8.210 nan 0.000 0.447 252 L N 2.032 123.228 121.223 -0.044 0.000 2.342 252 L HA 0.593 4.933 4.340 0.000 0.000 0.271 252 L C -0.427 176.432 176.870 -0.019 0.000 1.008 252 L CA -0.609 54.216 54.840 -0.026 0.000 0.818 252 L CB 2.261 44.321 42.059 0.001 0.000 1.296 252 L HN 0.663 nan 8.230 nan 0.000 0.427 253 T N 2.961 117.520 114.554 0.008 0.000 2.779 253 T HA 0.593 4.943 4.350 0.000 0.000 0.280 253 T C -0.240 174.481 174.700 0.036 0.000 0.987 253 T CA -0.254 61.862 62.100 0.027 0.000 0.966 253 T CB 1.059 69.969 68.868 0.071 0.000 0.933 253 T HN 0.245 nan 8.240 nan 0.000 0.442 254 I N 4.370 124.955 120.570 0.026 0.000 2.354 254 I HA 0.413 4.583 4.170 0.000 0.000 0.292 254 I C -0.470 175.688 176.117 0.067 0.000 0.989 254 I CA -0.869 60.466 61.300 0.058 0.000 1.188 254 I CB 1.233 39.261 38.000 0.047 0.000 1.342 254 I HN 0.328 nan 8.210 nan 0.000 0.457 255 I N 4.966 125.616 120.570 0.133 0.000 2.362 255 I HA 0.313 4.483 4.170 0.000 0.000 0.289 255 I C 0.194 176.450 176.117 0.232 0.000 0.994 255 I CA -0.225 61.183 61.300 0.180 0.000 1.158 255 I CB 1.491 39.651 38.000 0.266 0.000 1.315 255 I HN 0.481 nan 8.210 nan 0.000 0.451 256 T N 6.847 121.467 114.554 0.110 0.000 2.856 256 T HA 0.607 4.957 4.350 0.000 0.000 0.283 256 T C -0.997 173.585 174.700 -0.196 0.000 1.008 256 T CA -0.489 61.617 62.100 0.009 0.000 0.997 256 T CB 1.324 70.199 68.868 0.013 0.000 0.992 256 T HN 0.362 nan 8.240 nan 0.000 0.454 257 L N 5.270 126.219 121.223 -0.456 0.000 2.282 257 L HA 0.629 4.969 4.340 0.000 0.000 0.288 257 L C -0.243 176.463 176.870 -0.273 0.000 1.033 257 L CA -0.027 54.462 54.840 -0.586 0.000 0.807 257 L CB 0.830 42.229 42.059 -1.100 0.000 1.209 257 L HN 0.821 nan 8.230 nan 0.000 0.423 258 E N 1.805 121.891 120.200 -0.190 0.000 2.369 258 E HA 0.520 4.870 4.350 0.000 0.000 0.270 258 E C -1.481 175.060 176.600 -0.099 0.000 0.909 258 E CA -1.031 55.306 56.400 -0.104 0.000 0.775 258 E CB 1.468 31.130 29.700 -0.064 0.000 1.270 258 E HN 0.556 nan 8.360 nan 0.000 0.445 259 D N 0.337 120.702 120.400 -0.059 0.000 2.447 259 D HA 0.004 4.644 4.640 0.000 0.000 0.265 259 D C 1.076 177.350 176.300 -0.044 0.000 1.250 259 D CA -0.145 53.823 54.000 -0.054 0.000 1.046 259 D CB 0.552 41.339 40.800 -0.021 0.000 1.095 259 D HN 0.433 nan 8.370 nan 0.000 0.555 260 S N -1.100 114.578 115.700 -0.036 0.000 2.440 260 S HA -0.162 4.308 4.470 0.000 0.000 0.238 260 S C 1.574 176.161 174.600 -0.023 0.000 1.010 260 S CA 0.931 59.114 58.200 -0.029 0.000 0.972 260 S CB -0.617 62.568 63.200 -0.024 0.000 0.774 260 S HN 0.381 nan 8.310 nan 0.000 0.501 261 S N 0.330 116.019 115.700 -0.019 0.000 2.528 261 S HA 0.451 4.921 4.470 0.000 0.000 0.219 261 S C 1.471 176.061 174.600 -0.017 0.000 0.985 261 S CA 0.388 58.578 58.200 -0.015 0.000 0.914 261 S CB 0.113 63.306 63.200 -0.011 0.000 0.776 261 S HN 1.058 nan 8.310 nan 0.000 0.526 262 G N 2.044 110.831 108.800 -0.022 0.000 2.159 262 G HA2 -0.201 3.759 3.960 0.000 0.000 0.227 262 G HA3 -0.201 3.759 3.960 0.000 0.000 0.227 262 G C -0.241 174.648 174.900 -0.019 0.000 0.986 262 G CA -0.542 44.545 45.100 -0.022 0.000 0.651 262 G HN 0.425 nan 8.290 nan 0.000 0.523 263 N N 0.293 118.985 118.700 -0.013 0.000 2.518 263 N HA 0.354 5.094 4.740 0.000 0.000 0.266 263 N C 0.377 175.888 175.510 0.002 0.000 1.196 263 N CA -0.316 52.731 53.050 -0.005 0.000 0.947 263 N CB 1.515 40.005 38.487 0.004 0.000 1.098 263 N HN 0.355 nan 8.380 nan 0.000 0.450 264 L N 2.228 123.458 121.223 0.011 0.000 2.455 264 L HA 0.040 4.380 4.340 0.000 0.000 0.272 264 L C 0.707 177.643 176.870 0.110 0.000 1.174 264 L CA 0.598 55.462 54.840 0.040 0.000 0.869 264 L CB 0.162 42.236 42.059 0.025 0.000 1.130 264 L HN 0.560 nan 8.230 nan 0.000 0.474 265 L N 4.343 125.627 121.223 0.102 0.000 2.685 265 L HA 0.515 4.855 4.340 0.000 0.000 0.235 265 L C 0.798 177.758 176.870 0.151 0.000 1.070 265 L CA 0.273 55.200 54.840 0.146 0.000 0.888 265 L CB 0.314 42.401 42.059 0.046 0.000 1.203 265 L HN 0.794 nan 8.230 nan 0.000 0.499 266 G N 0.096 108.957 108.800 0.103 0.000 2.579 266 G HA2 0.542 4.502 3.960 0.000 0.000 0.292 266 G HA3 0.542 4.502 3.960 0.000 0.000 0.292 266 G C -1.955 173.098 174.900 0.256 0.000 1.484 266 G CA -0.479 44.716 45.100 0.159 0.000 0.813 266 G HN -0.109 nan 8.290 nan 0.000 0.515 267 R N 0.458 121.238 120.500 0.466 0.000 2.626 267 R HA 0.603 4.943 4.340 0.000 0.000 0.274 267 R C -2.263 174.265 176.300 0.380 0.000 1.031 267 R CA -0.632 55.710 56.100 0.403 0.000 0.898 267 R CB 2.574 33.044 30.300 0.283 0.000 1.222 267 R HN 0.592 nan 8.270 nan 0.000 0.455 268 D N 0.318 120.913 120.400 0.324 0.000 2.596 268 D HA 0.521 5.161 4.640 0.000 0.000 0.262 268 D C -1.684 174.716 176.300 0.167 0.000 1.210 268 D CA 0.030 54.139 54.000 0.183 0.000 0.873 268 D CB 2.454 43.288 40.800 0.056 0.000 1.408 268 D HN 0.602 nan 8.370 nan 0.000 0.441 269 S N -0.196 115.587 115.700 0.138 0.000 2.615 269 S HA 0.820 5.290 4.470 0.000 0.000 0.269 269 S C -1.281 173.394 174.600 0.126 0.000 1.161 269 S CA -0.848 57.426 58.200 0.123 0.000 0.817 269 S CB 1.253 64.509 63.200 0.093 0.000 1.131 269 S HN 0.756 nan 8.310 nan 0.000 0.467 270 L N -1.810 119.471 121.223 0.097 0.000 2.622 270 L HA 0.777 5.117 4.340 0.000 0.000 0.258 270 L C -0.853 176.015 176.870 -0.003 0.000 0.996 270 L CA -1.005 53.877 54.840 0.070 0.000 0.858 270 L CB 1.594 43.706 42.059 0.089 0.000 1.449 270 L HN 0.896 nan 8.230 nan 0.000 0.411 271 E N 0.774 120.938 120.200 -0.059 0.000 2.319 271 E HA 0.677 5.027 4.350 0.000 0.000 0.268 271 E C -1.552 174.913 176.600 -0.224 0.000 1.050 271 E CA -0.732 55.594 56.400 -0.124 0.000 0.878 271 E CB 1.928 31.544 29.700 -0.141 0.000 1.066 271 E HN 0.542 nan 8.360 nan 0.000 0.406 272 V N 3.807 123.561 119.914 -0.267 0.000 2.760 272 V HA 0.438 4.558 4.120 0.000 0.000 0.309 272 V C -0.614 175.244 176.094 -0.393 0.000 1.077 272 V CA -0.798 61.263 62.300 -0.398 0.000 0.910 272 V CB 1.891 33.408 31.823 -0.508 0.000 1.008 272 V HN 0.689 nan 8.190 nan 0.000 0.424 273 R N 3.082 123.300 120.500 -0.471 0.000 2.476 273 R HA 0.746 5.086 4.340 0.000 0.000 0.305 273 R C -1.875 174.315 176.300 -0.184 0.000 0.965 273 R CA -0.403 55.514 56.100 -0.304 0.000 0.867 273 R CB 1.987 32.075 30.300 -0.353 0.000 1.176 273 R HN 0.534 nan 8.270 nan 0.000 0.447 274 V N 5.444 125.315 119.914 -0.072 0.000 2.350 274 V HA 0.408 4.528 4.120 0.000 0.000 0.276 274 V C 0.136 176.365 176.094 0.224 0.000 1.028 274 V CA -0.451 61.865 62.300 0.028 0.000 0.860 274 V CB 0.556 32.383 31.823 0.007 0.000 0.990 274 V HN 0.988 nan 8.190 nan 0.000 0.453 275 C N 2.532 121.992 119.300 0.266 0.000 3.323 275 C HA 0.882 5.342 4.460 0.000 0.000 0.324 275 C C 1.450 176.605 174.990 0.275 0.000 1.428 275 C CA -0.189 58.994 59.018 0.275 0.000 1.368 275 C CB 1.336 29.178 27.740 0.169 0.000 1.731 275 C HN 0.849 nan 8.230 nan 0.000 0.455 276 A N -0.617 122.273 122.820 0.117 0.000 1.930 276 A HA 0.132 4.452 4.320 0.000 0.000 0.217 276 A C 1.106 178.746 177.584 0.092 0.000 1.175 276 A CA 1.798 53.897 52.037 0.103 0.000 0.627 276 A CB -0.523 18.460 19.000 -0.029 0.000 0.815 276 A HN 1.351 nan 8.150 nan 0.000 0.443 277 C N -0.021 119.319 119.300 0.067 0.000 2.814 277 C HA 0.566 5.026 4.460 0.000 0.000 0.269 277 C C -1.822 173.193 174.990 0.042 0.000 1.090 277 C CA -1.606 57.440 59.018 0.045 0.000 1.492 277 C CB 0.247 27.995 27.740 0.013 0.000 1.825 277 C HN 0.312 nan 8.230 nan 0.000 0.442 278 P HA -0.057 nan 4.420 nan 0.000 0.215 278 P C 1.613 178.858 177.300 -0.091 0.000 1.153 278 P CA 1.896 65.046 63.100 0.084 0.000 0.853 278 P CB 0.173 31.957 31.700 0.140 0.000 0.788 279 G N -0.138 108.624 108.800 -0.063 0.000 2.421 279 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 279 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 279 G C 1.753 176.559 174.900 -0.156 0.000 1.171 279 G CA 0.679 45.714 45.100 -0.108 0.000 0.775 279 G HN 0.213 nan 8.290 nan 0.000 0.543 280 R N 0.249 120.684 120.500 -0.108 0.000 2.075 280 R HA -0.069 4.271 4.340 0.000 0.000 0.232 280 R C 1.969 178.177 176.300 -0.154 0.000 1.126 280 R CA 1.661 57.699 56.100 -0.104 0.000 0.963 280 R CB -0.259 30.008 30.300 -0.056 0.000 0.858 280 R HN 0.184 nan 8.270 nan 0.000 0.435 281 D N -0.039 120.260 120.400 -0.170 0.000 2.144 281 D HA -0.154 4.486 4.640 0.000 0.000 0.200 281 D C 1.890 177.871 176.300 -0.532 0.000 0.978 281 D CA 0.926 54.813 54.000 -0.188 0.000 0.833 281 D CB -0.193 40.625 40.800 0.030 0.000 0.961 281 D HN 0.262 nan 8.370 nan 0.000 0.470 282 R N 0.878 120.789 120.500 -0.981 0.000 2.070 282 R HA -0.063 4.277 4.340 0.000 0.000 0.233 282 R C 2.198 178.194 176.300 -0.506 0.000 1.137 282 R CA 1.038 56.382 56.100 -1.259 0.000 0.945 282 R CB 0.089 29.761 30.300 -1.048 0.000 0.845 282 R HN 0.061 nan 8.270 nan 0.000 0.430 283 R N -0.381 119.923 120.500 -0.326 0.000 2.096 283 R HA -0.127 4.213 4.340 0.000 0.000 0.240 283 R C 2.321 178.537 176.300 -0.139 0.000 1.139 283 R CA 2.215 58.206 56.100 -0.182 0.000 0.952 283 R CB -0.681 29.542 30.300 -0.128 0.000 0.854 283 R HN 0.333 nan 8.270 nan 0.000 0.436 284 T N 0.966 115.440 114.554 -0.134 0.000 2.674 284 T HA -0.152 4.198 4.350 0.000 0.000 0.265 284 T C 1.656 176.321 174.700 -0.057 0.000 1.039 284 T CA 1.431 63.484 62.100 -0.078 0.000 1.150 284 T CB -0.162 68.672 68.868 -0.057 0.000 0.864 284 T HN 0.391 nan 8.240 nan 0.000 0.427 285 E N 0.693 120.857 120.200 -0.061 0.000 2.153 285 E HA -0.131 4.219 4.350 0.000 0.000 0.194 285 E C 2.373 178.965 176.600 -0.013 0.000 0.988 285 E CA 0.893 57.296 56.400 0.005 0.000 0.811 285 E CB -0.061 29.711 29.700 0.119 0.000 0.746 285 E HN 0.597 nan 8.360 nan 0.000 0.466 286 E N 0.517 120.681 120.200 -0.059 0.000 2.107 286 E HA -0.194 4.156 4.350 0.000 0.000 0.191 286 E C 2.012 178.590 176.600 -0.037 0.000 0.982 286 E CA 0.755 57.126 56.400 -0.049 0.000 0.809 286 E CB 0.047 29.701 29.700 -0.076 0.000 0.756 286 E HN 0.071 nan 8.360 nan 0.000 0.459 287 E N 1.647 121.821 120.200 -0.043 0.000 2.085 287 E HA -0.192 4.158 4.350 0.000 0.000 0.194 287 E C 1.460 178.048 176.600 -0.020 0.000 0.994 287 E CA 1.601 57.982 56.400 -0.032 0.000 0.801 287 E CB -0.256 29.423 29.700 -0.034 0.000 0.743 287 E HN 0.250 nan 8.360 nan 0.000 0.453 288 N N -0.141 118.550 118.700 -0.016 0.000 2.069 288 N HA -0.154 4.586 4.740 0.000 0.000 0.191 288 N C 1.939 177.446 175.510 -0.005 0.000 1.031 288 N CA 0.997 54.042 53.050 -0.007 0.000 0.852 288 N CB -0.239 38.248 38.487 0.000 0.000 1.018 288 N HN 0.168 nan 8.380 nan 0.000 0.423 289 L N 1.569 122.790 121.223 -0.005 0.000 2.137 289 L HA -0.175 4.165 4.340 0.000 0.000 0.213 289 L C 1.644 178.510 176.870 -0.006 0.000 1.085 289 L CA 0.950 55.788 54.840 -0.003 0.000 0.760 289 L CB -0.167 41.888 42.059 -0.006 0.000 0.893 289 L HN 0.245 nan 8.230 nan 0.000 0.434 290 R N 0.000 120.495 120.500 -0.009 0.000 2.786 290 R HA 0.000 4.340 4.340 0.000 0.000 0.208 290 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 290 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535