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 3d0a_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQRMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCNSSCMGG DATA SEQUENCE MNRSPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EENLRK 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 0.000 174.589 174.600 -0.018 0.000 1.055 96 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 96 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 97 V N 4.745 124.655 119.914 -0.007 0.000 2.585 97 V HA 0.362 4.498 4.120 0.027 0.000 0.296 97 V C -2.159 173.932 176.094 -0.006 0.000 1.035 97 V CA -0.834 61.464 62.300 -0.004 0.000 1.084 97 V CB 0.521 32.347 31.823 0.007 0.000 0.953 97 V HN 0.421 nan 8.190 nan 0.000 0.483 98 P HA 0.124 nan 4.420 nan 0.000 0.269 98 P C -0.096 177.210 177.300 0.009 0.000 1.215 98 P CA -0.026 63.072 63.100 -0.004 0.000 0.780 98 P CB 0.434 32.127 31.700 -0.011 0.000 0.898 99 S N 0.908 116.623 115.700 0.024 0.000 2.562 99 S HA 0.026 4.513 4.470 0.027 0.000 0.281 99 S C 0.706 175.337 174.600 0.052 0.000 1.333 99 S CA -0.220 58.003 58.200 0.039 0.000 1.052 99 S CB 0.014 63.246 63.200 0.053 0.000 0.884 99 S HN 0.531 nan 8.310 nan 0.000 0.506 100 Q N 1.605 121.436 119.800 0.053 0.000 2.155 100 Q HA 0.258 4.614 4.340 0.027 0.000 0.220 100 Q C -0.152 175.906 176.000 0.097 0.000 0.819 100 Q CA -0.555 55.286 55.803 0.064 0.000 1.032 100 Q CB 0.035 28.794 28.738 0.035 0.000 1.151 100 Q HN 0.333 nan 8.270 nan 0.000 0.487 101 K N 1.729 122.197 120.400 0.113 0.000 2.402 101 K HA 0.100 4.437 4.320 0.027 0.000 0.285 101 K C -0.523 176.213 176.600 0.226 0.000 1.054 101 K CA 0.154 56.520 56.287 0.132 0.000 1.001 101 K CB 0.070 32.623 32.500 0.089 0.000 0.946 101 K HN 0.357 nan 8.250 nan 0.000 0.473 102 T N 5.642 120.310 114.554 0.190 0.000 2.871 102 T HA 0.144 4.510 4.350 0.027 0.000 0.296 102 T C -0.301 174.596 174.700 0.327 0.000 0.998 102 T CA 0.643 62.872 62.100 0.214 0.000 1.162 102 T CB -0.537 68.420 68.868 0.148 0.000 0.947 102 T HN 0.704 nan 8.240 nan 0.000 0.536 103 Y N 0.504 120.876 120.300 0.121 0.000 2.401 103 Y HA 0.429 4.996 4.550 0.028 0.000 0.330 103 Y C 0.587 176.587 175.900 0.167 0.000 1.071 103 Y CA -1.141 57.027 58.100 0.113 0.000 1.049 103 Y CB 1.183 39.691 38.460 0.080 0.000 1.239 103 Y HN 0.416 nan 8.280 nan 0.000 0.437 104 Q N 3.503 123.408 119.800 0.175 0.000 2.311 104 Q HA 0.206 4.563 4.340 0.027 0.000 0.203 104 Q C 1.127 177.204 176.000 0.128 0.000 0.954 104 Q CA 0.981 56.864 55.803 0.133 0.000 0.885 104 Q CB 0.135 28.936 28.738 0.106 0.000 0.963 104 Q HN 1.160 nan 8.270 nan 0.000 0.471 105 G N 1.023 109.927 108.800 0.172 0.000 2.692 105 G HA2 -0.363 3.614 3.960 0.027 0.000 0.248 105 G HA3 -0.363 3.614 3.960 0.027 0.000 0.248 105 G C 0.595 175.520 174.900 0.042 0.000 1.340 105 G CA 0.354 45.556 45.100 0.169 0.000 0.896 105 G HN 0.412 nan 8.290 nan 0.000 0.570 106 S N -1.679 113.964 115.700 -0.094 0.000 2.489 106 S HA 0.059 4.545 4.470 0.027 0.000 0.228 106 S C 1.684 175.998 174.600 -0.476 0.000 0.995 106 S CA 1.936 59.947 58.200 -0.314 0.000 0.934 106 S CB -0.113 62.817 63.200 -0.451 0.000 0.771 106 S HN 0.715 nan 8.310 nan 0.000 0.522 107 Y N 1.871 122.183 120.300 0.020 0.000 2.457 107 Y HA 0.439 5.005 4.550 0.028 0.000 0.263 107 Y C 1.703 177.641 175.900 0.065 0.000 1.164 107 Y CA -0.640 57.469 58.100 0.016 0.000 1.274 107 Y CB -0.404 38.026 38.460 -0.049 0.000 1.097 107 Y HN 0.359 nan 8.280 nan 0.000 0.523 108 G N 1.136 110.025 108.800 0.148 0.000 2.314 108 G HA2 -0.350 3.627 3.960 0.027 0.000 0.292 108 G HA3 -0.350 3.627 3.960 0.027 0.000 0.292 108 G C -0.182 174.838 174.900 0.200 0.000 1.059 108 G CA -0.151 45.034 45.100 0.142 0.000 0.982 108 G HN 0.325 nan 8.290 nan 0.000 0.505 109 F N 2.534 122.514 119.950 0.051 0.000 2.467 109 F HA 0.650 5.193 4.527 0.027 0.000 0.362 109 F C 0.810 176.637 175.800 0.045 0.000 1.090 109 F CA -0.838 57.185 58.000 0.039 0.000 1.202 109 F CB 0.547 39.530 39.000 -0.028 0.000 1.113 109 F HN 0.583 nan 8.300 nan 0.000 0.541 110 R N 6.118 126.302 120.500 -0.525 0.000 2.766 110 R HA 0.579 4.935 4.340 0.027 0.000 0.270 110 R C -2.200 173.775 176.300 -0.542 0.000 1.035 110 R CA -0.936 54.825 56.100 -0.565 0.000 0.911 110 R CB 0.975 31.138 30.300 -0.229 0.000 1.243 110 R HN 0.709 nan 8.270 nan 0.000 0.460 111 L N 0.073 121.048 121.223 -0.414 0.000 2.344 111 L HA 0.771 5.127 4.340 0.027 0.000 0.272 111 L C 0.575 177.183 176.870 -0.438 0.000 1.035 111 L CA -0.874 53.716 54.840 -0.416 0.000 0.807 111 L CB 1.991 43.758 42.059 -0.487 0.000 1.237 111 L HN 0.936 nan 8.230 nan 0.000 0.442 112 G N 0.643 109.163 108.800 -0.467 0.000 2.569 112 G HA2 0.774 4.751 3.960 0.027 0.000 0.300 112 G HA3 0.774 4.751 3.960 0.027 0.000 0.300 112 G C -1.649 172.711 174.900 -0.900 0.000 1.269 112 G CA -0.336 44.493 45.100 -0.452 0.000 0.959 112 G HN 0.277 nan 8.290 nan 0.000 0.478 113 F N -0.817 118.937 119.950 -0.327 0.000 2.613 113 F HA 0.515 5.058 4.527 0.026 0.000 0.314 113 F C 0.376 175.916 175.800 -0.432 0.000 1.075 113 F CA -0.899 56.838 58.000 -0.439 0.000 0.945 113 F CB 1.863 40.392 39.000 -0.784 0.000 1.310 113 F HN 0.188 nan 8.300 nan 0.000 0.467 114 L N 2.369 123.541 121.223 -0.086 0.000 2.467 114 L HA 0.175 4.531 4.340 0.027 0.000 0.270 114 L C -0.064 176.661 176.870 -0.242 0.000 1.205 114 L CA -0.279 54.510 54.840 -0.084 0.000 0.828 114 L CB 0.194 42.265 42.059 0.021 0.000 1.101 114 L HN 0.525 nan 8.230 nan 0.000 0.479 115 H N 1.474 120.621 119.070 0.129 0.000 2.690 115 H HA 0.120 4.693 4.556 0.028 0.000 0.280 115 H C 0.403 175.781 175.328 0.084 0.000 1.138 115 H CA -0.162 55.959 56.048 0.122 0.000 1.241 115 H CB 0.970 30.799 29.762 0.111 0.000 1.394 115 H HN 0.638 nan 8.280 nan 0.000 0.489 116 S N 1.401 117.176 115.700 0.125 0.000 2.556 116 S HA 0.264 4.751 4.470 0.027 0.000 0.216 116 S C 1.248 175.885 174.600 0.061 0.000 0.970 116 S CA 0.042 58.291 58.200 0.082 0.000 0.912 116 S CB 0.598 63.834 63.200 0.062 0.000 0.790 116 S HN 0.894 nan 8.310 nan 0.000 0.504 117 G N 1.499 110.337 108.800 0.063 0.000 2.782 117 G HA2 -0.166 3.811 3.960 0.027 0.000 0.228 117 G HA3 -0.166 3.811 3.960 0.027 0.000 0.228 117 G C 0.093 174.986 174.900 -0.012 0.000 1.372 117 G CA -0.008 45.107 45.100 0.024 0.000 0.862 117 G HN 1.177 nan 8.290 nan 0.000 0.547 118 T N -2.330 112.203 114.554 -0.034 0.000 3.331 118 T HA 0.736 5.102 4.350 0.027 0.000 0.282 118 T C 0.878 175.548 174.700 -0.050 0.000 1.010 118 T CA 1.238 63.297 62.100 -0.068 0.000 0.928 118 T CB 0.373 69.176 68.868 -0.108 0.000 1.154 118 T HN 2.255 nan 8.240 nan 0.000 0.516 119 A N 1.777 124.582 122.820 -0.026 0.000 2.561 119 A HA 0.248 4.584 4.320 0.027 0.000 0.234 119 A C 1.751 179.322 177.584 -0.022 0.000 1.055 119 A CA -0.052 51.974 52.037 -0.018 0.000 0.756 119 A CB 0.182 19.180 19.000 -0.005 0.000 0.986 119 A HN 0.538 nan 8.150 nan 0.000 0.505 120 K N 0.758 121.146 120.400 -0.019 0.000 2.052 120 K HA -0.167 4.169 4.320 0.027 0.000 0.215 120 K C 0.722 177.317 176.600 -0.009 0.000 1.053 120 K CA 2.145 58.421 56.287 -0.018 0.000 0.934 120 K CB -0.117 32.378 32.500 -0.009 0.000 0.717 120 K HN 0.635 nan 8.250 nan 0.000 0.450 121 S N 0.398 116.099 115.700 0.002 0.000 2.624 121 S HA 0.112 4.598 4.470 0.027 0.000 0.246 121 S C -0.499 174.113 174.600 0.020 0.000 1.072 121 S CA -0.489 57.720 58.200 0.015 0.000 1.045 121 S CB 1.007 64.219 63.200 0.019 0.000 0.851 121 S HN 0.209 nan 8.310 nan 0.000 0.480 122 V N 3.598 123.521 119.914 0.015 0.000 2.814 122 V HA -0.009 4.127 4.120 0.027 0.000 0.307 122 V C 1.713 177.829 176.094 0.038 0.000 1.089 122 V CA 1.405 63.719 62.300 0.022 0.000 1.212 122 V CB 1.014 32.846 31.823 0.016 0.000 0.912 122 V HN 0.726 nan 8.190 nan 0.000 0.497 123 T N 2.751 117.330 114.554 0.041 0.000 2.951 123 T HA 0.016 4.382 4.350 0.027 0.000 0.268 123 T C 0.605 175.348 174.700 0.072 0.000 1.073 123 T CA 0.798 62.929 62.100 0.052 0.000 1.134 123 T CB -0.200 68.693 68.868 0.042 0.000 0.884 123 T HN 0.822 nan 8.240 nan 0.000 0.479 124 C N 0.392 119.737 119.300 0.074 0.000 3.090 124 C HA 0.737 5.214 4.460 0.027 0.000 0.347 124 C C -0.699 174.349 174.990 0.097 0.000 1.147 124 C CA -0.026 59.052 59.018 0.100 0.000 1.305 124 C CB 1.113 28.915 27.740 0.103 0.000 1.692 124 C HN 0.629 nan 8.230 nan 0.000 0.506 125 T N 2.430 117.061 114.554 0.129 0.000 2.739 125 T HA 0.690 5.057 4.350 0.027 0.000 0.303 125 T C -2.310 172.502 174.700 0.187 0.000 1.389 125 T CA -0.220 61.953 62.100 0.122 0.000 1.001 125 T CB 1.639 70.544 68.868 0.063 0.000 1.436 125 T HN 1.065 nan 8.240 nan 0.000 0.500 126 Y N 0.817 121.108 120.300 -0.014 0.000 2.470 126 Y HA 0.650 5.216 4.550 0.026 0.000 0.341 126 Y C -0.798 175.094 175.900 -0.014 0.000 1.021 126 Y CA -0.691 57.344 58.100 -0.107 0.000 1.025 126 Y CB 2.154 40.383 38.460 -0.384 0.000 1.266 126 Y HN 0.524 nan 8.280 nan 0.000 0.448 127 S N 7.954 123.255 115.700 -0.665 0.000 2.423 127 S HA 0.392 4.879 4.470 0.027 0.000 0.317 127 S C -2.189 171.926 174.600 -0.808 0.000 1.065 127 S CA -1.682 56.232 58.200 -0.477 0.000 1.111 127 S CB 0.993 64.109 63.200 -0.140 0.000 0.968 127 S HN 0.642 nan 8.310 nan 0.000 0.474 128 P HA -0.063 nan 4.420 nan 0.000 0.215 128 P C 1.385 178.613 177.300 -0.121 0.000 1.153 128 P CA 1.310 64.303 63.100 -0.178 0.000 0.853 128 P CB 0.092 31.836 31.700 0.073 0.000 0.788 129 A N -0.910 121.849 122.820 -0.102 0.000 1.972 129 A HA -0.128 4.209 4.320 0.027 0.000 0.219 129 A C 2.010 179.562 177.584 -0.053 0.000 1.169 129 A CA 1.433 53.438 52.037 -0.054 0.000 0.635 129 A CB -1.452 17.521 19.000 -0.044 0.000 0.810 129 A HN 0.169 nan 8.150 nan 0.000 0.446 130 L N -1.549 119.619 121.223 -0.093 0.000 2.585 130 L HA 0.107 4.464 4.340 0.027 0.000 0.226 130 L C 0.719 177.543 176.870 -0.077 0.000 1.113 130 L CA 0.250 55.056 54.840 -0.056 0.000 0.876 130 L CB -0.306 41.755 42.059 0.004 0.000 1.072 130 L HN 0.499 nan 8.230 nan 0.000 0.468 131 N N 2.071 120.684 118.700 -0.146 0.000 2.686 131 N HA -0.267 4.489 4.740 0.027 0.000 0.261 131 N C -0.263 175.222 175.510 -0.042 0.000 1.001 131 N CA 0.804 53.822 53.050 -0.054 0.000 0.764 131 N CB -0.660 37.905 38.487 0.129 0.000 0.898 131 N HN 0.440 nan 8.380 nan 0.000 0.544 132 K N 0.838 121.056 120.400 -0.305 0.000 2.513 132 K HA 0.411 4.748 4.320 0.027 0.000 0.251 132 K C -0.685 175.800 176.600 -0.191 0.000 0.939 132 K CA -0.931 55.244 56.287 -0.186 0.000 0.793 132 K CB 0.787 33.137 32.500 -0.250 0.000 1.241 132 K HN 0.170 nan 8.250 nan 0.000 0.431 133 M N 4.083 123.640 119.600 -0.071 0.000 2.235 133 M HA 0.402 4.898 4.480 0.027 0.000 0.351 133 M C -1.699 174.439 176.300 -0.270 0.000 1.178 133 M CA 0.030 55.310 55.300 -0.033 0.000 1.143 133 M CB 0.202 32.853 32.600 0.085 0.000 1.530 133 M HN 0.476 nan 8.290 nan 0.000 0.461 134 F N 4.847 124.768 119.950 -0.048 0.000 2.507 134 F HA 0.633 5.175 4.527 0.026 0.000 0.328 134 F C -0.209 175.574 175.800 -0.028 0.000 1.136 134 F CA -0.619 57.351 58.000 -0.050 0.000 0.930 134 F CB 1.421 40.393 39.000 -0.046 0.000 1.166 134 F HN 0.894 nan 8.300 nan 0.000 0.436 135 C N 0.845 120.203 119.300 0.097 0.000 3.239 135 C HA 0.663 5.139 4.460 0.027 0.000 0.317 135 C C -0.961 174.074 174.990 0.074 0.000 1.310 135 C CA -1.069 58.002 59.018 0.088 0.000 1.371 135 C CB 1.391 29.180 27.740 0.082 0.000 1.714 135 C HN 0.834 nan 8.230 nan 0.000 0.473 136 Q N 0.816 120.667 119.800 0.086 0.000 2.259 136 Q HA 0.442 4.798 4.340 0.027 0.000 0.246 136 Q C -0.252 175.801 176.000 0.088 0.000 0.920 136 Q CA -0.450 55.400 55.803 0.078 0.000 0.895 136 Q CB 1.496 30.276 28.738 0.070 0.000 1.220 136 Q HN 0.769 nan 8.270 nan 0.000 0.439 137 L N 1.821 123.086 121.223 0.070 0.000 2.559 137 L HA -0.050 4.306 4.340 0.027 0.000 0.274 137 L C 0.507 177.414 176.870 0.062 0.000 1.205 137 L CA 0.997 55.870 54.840 0.056 0.000 0.907 137 L CB 0.083 42.144 42.059 0.004 0.000 1.153 137 L HN 1.023 nan 8.230 nan 0.000 0.490 138 A N 2.652 125.518 122.820 0.076 0.000 3.153 138 A HA -0.193 4.144 4.320 0.027 0.000 0.265 138 A C 0.511 178.140 177.584 0.074 0.000 1.212 138 A CA 1.189 53.266 52.037 0.067 0.000 1.018 138 A CB -1.688 17.336 19.000 0.040 0.000 1.130 138 A HN 0.625 nan 8.150 nan 0.000 0.873 139 K N 0.876 121.330 120.400 0.090 0.000 2.098 139 K HA 0.476 4.813 4.320 0.027 0.000 0.261 139 K C 0.311 176.960 176.600 0.083 0.000 0.987 139 K CA -0.067 56.263 56.287 0.072 0.000 0.916 139 K CB 0.552 33.093 32.500 0.069 0.000 1.039 139 K HN 0.336 nan 8.250 nan 0.000 0.455 140 T N 1.189 115.759 114.554 0.026 0.000 2.867 140 T HA -0.038 4.328 4.350 0.027 0.000 0.297 140 T C 0.151 174.865 174.700 0.024 0.000 0.989 140 T CA 0.077 62.160 62.100 -0.028 0.000 1.159 140 T CB -0.138 68.610 68.868 -0.201 0.000 0.928 140 T HN 0.523 nan 8.240 nan 0.000 0.538 141 C N 8.522 127.893 119.300 0.118 0.000 2.409 141 C HA 0.498 4.974 4.460 0.027 0.000 0.297 141 C C -2.674 172.448 174.990 0.220 0.000 1.083 141 C CA -2.514 56.633 59.018 0.215 0.000 1.515 141 C CB -0.555 27.431 27.740 0.410 0.000 1.869 141 C HN 0.565 nan 8.230 nan 0.000 0.413 142 P HA 0.269 nan 4.420 nan 0.000 0.276 142 P C -0.705 176.682 177.300 0.144 0.000 1.243 142 P CA 0.212 63.395 63.100 0.137 0.000 0.768 142 P CB 0.933 32.672 31.700 0.066 0.000 0.856 143 V N 5.020 125.020 119.914 0.144 0.000 2.487 143 V HA 0.270 4.406 4.120 0.027 0.000 0.298 143 V C 0.156 176.203 176.094 -0.078 0.000 1.028 143 V CA -0.546 61.753 62.300 -0.002 0.000 0.860 143 V CB 1.560 33.534 31.823 0.251 0.000 0.991 143 V HN 0.447 nan 8.190 nan 0.000 0.427 144 Q N 4.656 124.320 119.800 -0.227 0.000 2.241 144 Q HA 0.659 5.015 4.340 0.027 0.000 0.254 144 Q C -1.174 174.773 176.000 -0.090 0.000 0.917 144 Q CA -0.511 55.209 55.803 -0.138 0.000 0.919 144 Q CB 2.237 30.957 28.738 -0.031 0.000 1.237 144 Q HN 0.596 nan 8.270 nan 0.000 0.434 145 L N 2.183 123.366 121.223 -0.067 0.000 2.272 145 L HA 0.464 4.820 4.340 0.027 0.000 0.289 145 L C -1.037 175.816 176.870 -0.028 0.000 1.032 145 L CA -0.616 54.267 54.840 0.072 0.000 0.810 145 L CB 0.518 42.761 42.059 0.307 0.000 1.205 145 L HN 0.525 nan 8.230 nan 0.000 0.422 146 W N 3.927 125.188 121.300 -0.065 0.000 2.475 146 W HA 0.617 5.293 4.660 0.027 0.000 0.317 146 W C -0.341 176.207 176.519 0.049 0.000 1.046 146 W CA -0.675 56.659 57.345 -0.017 0.000 1.215 146 W CB 1.931 31.341 29.460 -0.083 0.000 1.335 146 W HN 0.216 nan 8.180 nan 0.000 0.471 147 V N -0.278 119.802 119.914 0.277 0.000 2.914 147 V HA 0.521 4.657 4.120 0.027 0.000 0.314 147 V C 0.144 176.364 176.094 0.209 0.000 1.084 147 V CA -0.790 61.657 62.300 0.246 0.000 0.963 147 V CB 2.411 34.350 31.823 0.193 0.000 1.025 147 V HN 0.513 nan 8.190 nan 0.000 0.432 148 D N 1.684 122.197 120.400 0.188 0.000 2.234 148 D HA 0.105 4.761 4.640 0.027 0.000 0.205 148 D C 0.895 177.279 176.300 0.141 0.000 0.962 148 D CA 1.669 55.757 54.000 0.148 0.000 0.855 148 D CB 0.389 41.257 40.800 0.113 0.000 0.951 148 D HN 0.905 nan 8.370 nan 0.000 0.500 149 S N -1.463 114.346 115.700 0.182 0.000 2.556 149 S HA 0.406 4.892 4.470 0.027 0.000 0.271 149 S C -0.518 174.189 174.600 0.179 0.000 1.135 149 S CA -0.937 57.373 58.200 0.184 0.000 0.858 149 S CB 1.931 65.253 63.200 0.204 0.000 1.114 149 S HN -0.162 nan 8.310 nan 0.000 0.468 150 T N 4.355 118.966 114.554 0.094 0.000 2.799 150 T HA 0.382 4.748 4.350 0.027 0.000 0.296 150 T C -2.147 172.401 174.700 -0.253 0.000 0.947 150 T CA -0.432 61.657 62.100 -0.018 0.000 1.141 150 T CB -0.035 68.856 68.868 0.039 0.000 0.891 150 T HN 0.528 nan 8.240 nan 0.000 0.533 151 P HA 0.274 nan 4.420 nan 0.000 0.272 151 P C -2.591 174.423 177.300 -0.477 0.000 1.240 151 P CA -1.614 60.817 63.100 -1.116 0.000 0.791 151 P CB -0.403 30.558 31.700 -1.231 0.000 0.978 152 P HA 0.169 nan 4.420 nan 0.000 0.271 152 P C -2.300 174.943 177.300 -0.096 0.000 1.238 152 P CA -0.783 62.233 63.100 -0.142 0.000 0.794 152 P CB -1.399 30.251 31.700 -0.083 0.000 0.959 153 P HA 0.093 nan 4.420 nan 0.000 0.266 153 P C 0.870 178.152 177.300 -0.031 0.000 1.195 153 P CA 1.236 64.320 63.100 -0.025 0.000 0.768 153 P CB 0.036 31.725 31.700 -0.018 0.000 0.838 154 G N 1.150 109.937 108.800 -0.021 0.000 2.195 154 G HA2 -0.223 3.753 3.960 0.027 0.000 0.246 154 G HA3 -0.223 3.753 3.960 0.027 0.000 0.246 154 G C 0.392 175.272 174.900 -0.033 0.000 0.984 154 G CA 0.054 45.139 45.100 -0.025 0.000 0.633 154 G HN 0.615 nan 8.290 nan 0.000 0.525 155 T N 2.307 116.834 114.554 -0.045 0.000 2.946 155 T HA 0.479 4.845 4.350 0.027 0.000 0.311 155 T C 0.735 175.426 174.700 -0.016 0.000 1.063 155 T CA 0.408 62.460 62.100 -0.079 0.000 1.139 155 T CB 0.706 69.456 68.868 -0.196 0.000 0.994 155 T HN 0.522 nan 8.240 nan 0.000 0.547 156 R N 0.989 121.460 120.500 -0.049 0.000 2.888 156 R HA 0.738 5.094 4.340 0.027 0.000 0.266 156 R C -1.498 174.776 176.300 -0.042 0.000 1.020 156 R CA -1.000 55.086 56.100 -0.022 0.000 0.963 156 R CB 1.832 32.113 30.300 -0.032 0.000 1.197 156 R HN 0.340 nan 8.270 nan 0.000 0.481 157 V N 1.626 121.538 119.914 -0.004 0.000 2.443 157 V HA 0.438 4.575 4.120 0.027 0.000 0.293 157 V C -0.288 175.834 176.094 0.047 0.000 1.021 157 V CA -0.797 61.514 62.300 0.017 0.000 0.848 157 V CB 1.651 33.536 31.823 0.103 0.000 0.998 157 V HN 0.607 nan 8.190 nan 0.000 0.424 158 R N 3.076 123.599 120.500 0.039 0.000 2.589 158 R HA 0.863 5.219 4.340 0.027 0.000 0.293 158 R C -0.606 175.738 176.300 0.074 0.000 0.963 158 R CA -0.350 55.777 56.100 0.046 0.000 0.905 158 R CB 1.868 32.175 30.300 0.011 0.000 1.144 158 R HN 0.831 nan 8.270 nan 0.000 0.459 159 A N 4.784 127.637 122.820 0.055 0.000 2.355 159 A HA 0.634 4.971 4.320 0.027 0.000 0.317 159 A C -1.085 176.463 177.584 -0.059 0.000 1.094 159 A CA -0.760 51.251 52.037 -0.044 0.000 0.764 159 A CB 1.536 20.401 19.000 -0.225 0.000 1.230 159 A HN 0.796 nan 8.150 nan 0.000 0.448 160 M N 2.360 121.907 119.600 -0.088 0.000 2.484 160 M HA 0.695 5.191 4.480 0.027 0.000 0.289 160 M C -1.117 175.106 176.300 -0.128 0.000 1.206 160 M CA -0.532 54.717 55.300 -0.084 0.000 0.892 160 M CB 2.060 34.626 32.600 -0.057 0.000 1.712 160 M HN 0.947 nan 8.290 nan 0.000 0.462 161 A N 4.585 127.322 122.820 -0.138 0.000 2.312 161 A HA 0.832 5.168 4.320 0.027 0.000 0.326 161 A C -0.841 176.613 177.584 -0.217 0.000 1.172 161 A CA -0.758 51.173 52.037 -0.176 0.000 0.821 161 A CB 0.500 19.404 19.000 -0.160 0.000 1.166 161 A HN 0.918 nan 8.150 nan 0.000 0.493 162 I N -1.740 118.697 120.570 -0.221 0.000 2.892 162 I HA 0.678 4.864 4.170 0.027 0.000 0.306 162 I C -1.252 174.716 176.117 -0.248 0.000 1.078 162 I CA -1.141 60.027 61.300 -0.220 0.000 1.032 162 I CB 1.495 39.435 38.000 -0.100 0.000 1.229 162 I HN 0.548 nan 8.210 nan 0.000 0.435 163 Y N 2.541 122.814 120.300 -0.044 0.000 2.411 163 Y HA 0.180 4.746 4.550 0.027 0.000 0.333 163 Y C 1.432 177.310 175.900 -0.037 0.000 1.186 163 Y CA 0.024 58.101 58.100 -0.039 0.000 1.381 163 Y CB 0.872 39.315 38.460 -0.029 0.000 1.273 163 Y HN 0.640 nan 8.280 nan 0.000 0.546 164 K N 1.384 121.868 120.400 0.139 0.000 2.137 164 K HA -0.034 4.303 4.320 0.027 0.000 0.202 164 K C -0.195 176.436 176.600 0.053 0.000 1.052 164 K CA 0.633 56.955 56.287 0.058 0.000 0.961 164 K CB 0.194 32.709 32.500 0.025 0.000 0.741 164 K HN 0.744 nan 8.250 nan 0.000 0.452 165 Q N 0.631 120.467 119.800 0.059 0.000 2.314 165 Q HA 0.018 4.374 4.340 0.027 0.000 0.258 165 Q C 1.036 177.049 176.000 0.020 0.000 0.954 165 Q CA -0.080 55.737 55.803 0.024 0.000 0.890 165 Q CB 1.647 30.385 28.738 -0.001 0.000 1.210 165 Q HN 0.264 nan 8.270 nan 0.000 0.410 166 S N 1.839 117.545 115.700 0.010 0.000 2.400 166 S HA -0.265 4.221 4.470 0.027 0.000 0.232 166 S C 1.594 176.194 174.600 -0.000 0.000 1.025 166 S CA 1.464 59.670 58.200 0.009 0.000 0.993 166 S CB -0.169 63.034 63.200 0.005 0.000 0.808 166 S HN 0.781 nan 8.310 nan 0.000 0.478 167 Q N 1.156 120.946 119.800 -0.017 0.000 2.364 167 Q HA 0.030 4.386 4.340 0.027 0.000 0.207 167 Q C 1.534 177.501 176.000 -0.054 0.000 0.970 167 Q CA 0.954 56.737 55.803 -0.033 0.000 0.888 167 Q CB -0.317 28.396 28.738 -0.041 0.000 0.951 167 Q HN 0.621 nan 8.270 nan 0.000 0.469 168 R N 0.168 120.630 120.500 -0.063 0.000 2.509 168 R HA 0.274 4.631 4.340 0.027 0.000 0.297 168 R C 2.180 178.512 176.300 0.053 0.000 0.951 168 R CA 0.319 56.354 56.100 -0.108 0.000 1.103 168 R CB 0.151 30.210 30.300 -0.402 0.000 1.283 168 R HN 0.353 nan 8.270 nan 0.000 0.534 169 M N -0.315 119.329 119.600 0.074 0.000 2.267 169 M HA -0.072 4.425 4.480 0.027 0.000 0.263 169 M C 1.638 177.995 176.300 0.095 0.000 1.063 169 M CA 2.154 57.519 55.300 0.107 0.000 1.090 169 M CB -0.647 31.988 32.600 0.059 0.000 1.392 169 M HN -0.140 nan 8.290 nan 0.000 0.422 170 T N -2.154 112.442 114.554 0.070 0.000 3.129 170 T HA 0.216 4.582 4.350 0.027 0.000 0.251 170 T C 0.343 175.093 174.700 0.083 0.000 1.117 170 T CA -0.220 61.916 62.100 0.059 0.000 1.034 170 T CB -0.264 68.628 68.868 0.039 0.000 0.968 170 T HN 0.540 nan 8.240 nan 0.000 0.526 171 E N 1.292 121.571 120.200 0.131 0.000 2.331 171 E HA 0.375 4.742 4.350 0.027 0.000 0.272 171 E C -0.553 176.156 176.600 0.181 0.000 1.036 171 E CA -0.622 55.873 56.400 0.159 0.000 0.864 171 E CB 1.787 31.584 29.700 0.162 0.000 1.035 171 E HN 0.087 nan 8.360 nan 0.000 0.408 172 V N 3.467 123.437 119.914 0.095 0.000 2.585 172 V HA -0.031 4.105 4.120 0.027 0.000 0.296 172 V C 0.225 176.295 176.094 -0.039 0.000 1.035 172 V CA -0.159 62.120 62.300 -0.034 0.000 1.084 172 V CB 1.044 32.807 31.823 -0.100 0.000 0.953 172 V HN 0.400 nan 8.190 nan 0.000 0.483 173 V N 7.726 127.496 119.914 -0.240 0.000 2.455 173 V HA 0.408 4.545 4.120 0.027 0.000 0.273 173 V C 0.429 176.397 176.094 -0.210 0.000 1.045 173 V CA -0.131 61.968 62.300 -0.334 0.000 0.976 173 V CB 0.311 31.814 31.823 -0.534 0.000 0.993 173 V HN 1.048 nan 8.190 nan 0.000 0.475 174 R N 3.824 124.297 120.500 -0.046 0.000 2.799 174 R HA 0.719 5.075 4.340 0.027 0.000 0.270 174 R C -0.758 175.611 176.300 0.116 0.000 1.010 174 R CA -1.235 54.900 56.100 0.058 0.000 0.916 174 R CB 1.803 32.161 30.300 0.097 0.000 1.228 174 R HN 0.432 nan 8.270 nan 0.000 0.469 175 R N 0.294 120.884 120.500 0.151 0.000 2.694 175 R HA 0.170 4.526 4.340 0.027 0.000 0.268 175 R C 0.416 176.808 176.300 0.155 0.000 1.061 175 R CA -0.254 55.935 56.100 0.148 0.000 1.133 175 R CB 0.259 30.643 30.300 0.140 0.000 1.020 175 R HN 0.804 nan 8.270 nan 0.000 0.475 176 C N 0.866 120.278 119.300 0.186 0.000 2.649 176 C HA 0.241 4.717 4.460 0.027 0.000 0.377 176 C C -1.181 173.887 174.990 0.130 0.000 1.321 176 C CA -1.592 57.523 59.018 0.161 0.000 2.368 176 C CB 0.520 28.371 27.740 0.185 0.000 2.597 176 C HN 0.609 nan 8.230 nan 0.000 0.678 177 P HA -0.169 nan 4.420 nan 0.000 0.216 177 P C 1.456 178.799 177.300 0.071 0.000 1.150 177 P CA 2.164 65.309 63.100 0.075 0.000 0.843 177 P CB -0.298 31.440 31.700 0.063 0.000 0.787 178 H N -0.781 118.271 119.070 -0.031 0.000 2.270 178 H HA -0.157 4.410 4.556 0.020 0.000 0.299 178 H C 1.909 177.180 175.328 -0.095 0.000 1.077 178 H CA 2.042 58.026 56.048 -0.108 0.000 1.294 178 H CB -1.017 28.606 29.762 -0.230 0.000 1.371 178 H HN 0.232 nan 8.280 nan 0.000 0.491 179 H N -0.531 118.407 119.070 -0.221 0.000 2.423 179 H HA -0.044 4.523 4.556 0.018 0.000 0.297 179 H C 2.308 177.549 175.328 -0.146 0.000 1.075 179 H CA 0.947 56.837 56.048 -0.263 0.000 1.342 179 H CB 0.142 29.862 29.762 -0.069 0.000 1.395 179 H HN 0.560 nan 8.280 nan 0.000 0.530 180 E N 1.294 121.524 120.200 0.050 0.000 2.097 180 E HA -0.228 4.139 4.350 0.027 0.000 0.196 180 E C 1.556 178.145 176.600 -0.018 0.000 1.000 180 E CA 1.221 57.636 56.400 0.026 0.000 0.804 180 E CB 0.118 29.844 29.700 0.043 0.000 0.740 180 E HN 0.483 nan 8.360 nan 0.000 0.454 181 R N -0.619 119.851 120.500 -0.050 0.000 2.300 181 R HA 0.174 4.530 4.340 0.027 0.000 0.199 181 R C 0.589 176.846 176.300 -0.073 0.000 0.920 181 R CA -0.370 55.702 56.100 -0.047 0.000 1.046 181 R CB 0.143 30.431 30.300 -0.020 0.000 0.984 181 R HN 0.109 nan 8.270 nan 0.000 0.493 182 C N 1.161 120.379 119.300 -0.137 0.000 2.703 182 C HA 0.015 4.491 4.460 0.027 0.000 0.411 182 C C 1.499 176.464 174.990 -0.043 0.000 1.290 182 C CA 0.165 59.114 59.018 -0.115 0.000 2.054 182 C CB 0.722 28.384 27.740 -0.130 0.000 2.732 182 C HN 0.396 nan 8.230 nan 0.000 0.650 183 S N 1.311 117.000 115.700 -0.018 0.000 2.667 183 S HA 0.013 4.499 4.470 0.027 0.000 0.251 183 S C 0.665 175.261 174.600 -0.006 0.000 1.075 183 S CA -0.024 58.170 58.200 -0.011 0.000 1.130 183 S CB -0.572 62.627 63.200 -0.002 0.000 0.795 183 S HN 0.893 nan 8.310 nan 0.000 0.462 184 D N 0.238 120.634 120.400 -0.007 0.000 2.395 184 D HA 0.088 4.744 4.640 0.027 0.000 0.226 184 D C 0.424 176.715 176.300 -0.015 0.000 1.146 184 D CA -0.206 53.793 54.000 -0.001 0.000 0.830 184 D CB -0.165 40.642 40.800 0.011 0.000 0.958 184 D HN 0.111 nan 8.370 nan 0.000 0.501 185 S N 0.677 116.361 115.700 -0.027 0.000 2.558 185 S HA 0.015 4.502 4.470 0.027 0.000 0.288 185 S C 0.804 175.384 174.600 -0.034 0.000 1.318 185 S CA -0.071 58.102 58.200 -0.045 0.000 1.056 185 S CB 0.578 63.746 63.200 -0.053 0.000 0.853 185 S HN 0.388 nan 8.310 nan 0.000 0.505 186 D N 2.140 122.514 120.400 -0.043 0.000 2.369 186 D HA 0.193 4.849 4.640 0.027 0.000 0.211 186 D C 1.234 177.516 176.300 -0.029 0.000 1.077 186 D CA 0.607 54.593 54.000 -0.023 0.000 0.842 186 D CB -0.565 40.233 40.800 -0.005 0.000 0.947 186 D HN 0.878 nan 8.370 nan 0.000 0.509 187 G N 0.402 109.171 108.800 -0.052 0.000 2.179 187 G HA2 -0.313 3.663 3.960 0.027 0.000 0.260 187 G HA3 -0.313 3.663 3.960 0.027 0.000 0.260 187 G C 0.798 175.662 174.900 -0.060 0.000 0.977 187 G CA 0.725 45.794 45.100 -0.051 0.000 0.641 187 G HN 0.440 nan 8.290 nan 0.000 0.533 188 L N -0.634 120.544 121.223 -0.075 0.000 2.600 188 L HA 0.591 4.948 4.340 0.027 0.000 0.213 188 L C 1.785 178.479 176.870 -0.294 0.000 1.045 188 L CA 0.534 55.338 54.840 -0.059 0.000 0.863 188 L CB -0.214 41.896 42.059 0.085 0.000 1.189 188 L HN 0.356 nan 8.230 nan 0.000 0.484 189 A N 1.120 123.645 122.820 -0.491 0.000 2.388 189 A HA 0.486 4.823 4.320 0.027 0.000 0.257 189 A C -2.320 174.833 177.584 -0.718 0.000 1.095 189 A CA -1.060 50.297 52.037 -1.133 0.000 0.791 189 A CB -0.436 18.107 19.000 -0.762 0.000 1.029 189 A HN -0.058 nan 8.150 nan 0.000 0.489 190 P HA 0.115 nan 4.420 nan 0.000 0.268 190 P C -1.867 175.233 177.300 -0.334 0.000 1.205 190 P CA -0.984 61.795 63.100 -0.536 0.000 0.771 190 P CB 0.217 31.489 31.700 -0.713 0.000 0.858 191 P HA -0.146 nan 4.420 nan 0.000 0.225 191 P C 0.759 178.046 177.300 -0.021 0.000 1.148 191 P CA 1.429 64.474 63.100 -0.090 0.000 0.779 191 P CB 0.144 31.807 31.700 -0.062 0.000 0.780 192 Q N -1.730 118.071 119.800 0.001 0.000 2.424 192 Q HA 0.020 4.376 4.340 0.027 0.000 0.204 192 Q C 0.784 176.901 176.000 0.195 0.000 0.933 192 Q CA 0.363 56.230 55.803 0.107 0.000 0.929 192 Q CB -0.609 28.212 28.738 0.138 0.000 1.037 192 Q HN 0.539 nan 8.270 nan 0.000 0.511 193 H N 0.305 119.318 119.070 -0.095 0.000 2.767 193 H HA 0.008 4.580 4.556 0.027 0.000 0.316 193 H C 0.738 176.099 175.328 0.056 0.000 1.059 193 H CA -0.501 55.547 56.048 0.001 0.000 1.461 193 H CB 1.336 31.041 29.762 -0.096 0.000 1.475 193 H HN 0.107 nan 8.280 nan 0.000 0.531 194 L N 5.080 126.407 121.223 0.173 0.000 2.056 194 L HA 0.018 4.374 4.340 0.027 0.000 0.207 194 L C 0.464 177.358 176.870 0.040 0.000 1.078 194 L CA 1.667 56.566 54.840 0.099 0.000 0.749 194 L CB 0.157 42.263 42.059 0.078 0.000 0.901 194 L HN 0.489 nan 8.230 nan 0.000 0.433 195 I N 0.917 121.504 120.570 0.027 0.000 2.321 195 I HA 0.298 4.485 4.170 0.027 0.000 0.291 195 I C -0.057 176.156 176.117 0.159 0.000 0.998 195 I CA -0.462 60.777 61.300 -0.102 0.000 1.227 195 I CB 1.058 38.924 38.000 -0.224 0.000 1.368 195 I HN 0.111 nan 8.210 nan 0.000 0.466 196 R N 4.401 124.984 120.500 0.139 0.000 2.856 196 R HA 0.788 5.145 4.340 0.027 0.000 0.258 196 R C -1.149 175.299 176.300 0.247 0.000 1.066 196 R CA -1.028 55.248 56.100 0.294 0.000 1.045 196 R CB 2.414 32.827 30.300 0.188 0.000 1.178 196 R HN 0.289 nan 8.270 nan 0.000 0.499 197 V N 1.595 121.628 119.914 0.198 0.000 2.459 197 V HA 0.185 4.322 4.120 0.027 0.000 0.295 197 V C -0.095 176.025 176.094 0.044 0.000 1.029 197 V CA -0.642 61.676 62.300 0.030 0.000 0.874 197 V CB 1.533 33.291 31.823 -0.109 0.000 0.985 197 V HN 0.816 nan 8.190 nan 0.000 0.438 198 E N 3.232 123.451 120.200 0.030 0.000 2.227 198 E HA 0.643 5.010 4.350 0.027 0.000 0.268 198 E C 0.708 177.312 176.600 0.006 0.000 0.990 198 E CA -0.122 56.306 56.400 0.046 0.000 0.856 198 E CB 1.615 31.363 29.700 0.081 0.000 1.159 198 E HN 1.003 nan 8.360 nan 0.000 0.401 199 G N 2.002 110.802 108.800 0.001 0.000 2.160 199 G HA2 -0.269 3.707 3.960 0.027 0.000 0.251 199 G HA3 -0.269 3.707 3.960 0.027 0.000 0.251 199 G C -0.356 174.491 174.900 -0.088 0.000 1.008 199 G CA 0.333 45.409 45.100 -0.040 0.000 0.724 199 G HN 0.621 nan 8.290 nan 0.000 0.514 200 N N -0.185 118.472 118.700 -0.072 0.000 2.581 200 N HA 0.350 5.106 4.740 0.027 0.000 0.279 200 N C 1.355 176.832 175.510 -0.055 0.000 1.124 200 N CA -0.617 52.380 53.050 -0.088 0.000 0.833 200 N CB 0.905 39.318 38.487 -0.123 0.000 1.338 200 N HN 0.051 nan 8.380 nan 0.000 0.533 201 L N 1.952 123.145 121.223 -0.048 0.000 2.353 201 L HA 0.029 4.385 4.340 0.027 0.000 0.220 201 L C 1.722 178.574 176.870 -0.031 0.000 1.133 201 L CA 0.849 55.670 54.840 -0.031 0.000 0.798 201 L CB -0.018 42.023 42.059 -0.031 0.000 0.922 201 L HN 0.266 nan 8.230 nan 0.000 0.445 202 R N -0.416 120.054 120.500 -0.050 0.000 2.359 202 R HA 0.155 4.512 4.340 0.027 0.000 0.231 202 R C 0.394 176.655 176.300 -0.066 0.000 0.913 202 R CA -0.255 55.813 56.100 -0.053 0.000 1.075 202 R CB 0.384 30.646 30.300 -0.063 0.000 1.087 202 R HN 0.077 nan 8.270 nan 0.000 0.515 203 V N 2.073 121.943 119.914 -0.074 0.000 2.788 203 V HA -0.056 4.081 4.120 0.027 0.000 0.307 203 V C 0.051 176.068 176.094 -0.129 0.000 1.069 203 V CA 0.537 62.756 62.300 -0.135 0.000 1.173 203 V CB 0.985 32.722 31.823 -0.143 0.000 0.925 203 V HN 0.273 nan 8.190 nan 0.000 0.492 204 E N 5.056 125.119 120.200 -0.229 0.000 2.266 204 E HA 0.458 4.824 4.350 0.027 0.000 0.268 204 E C -1.969 174.444 176.600 -0.313 0.000 0.879 204 E CA -0.710 55.602 56.400 -0.146 0.000 0.762 204 E CB 1.803 31.462 29.700 -0.069 0.000 1.199 204 E HN 0.704 nan 8.360 nan 0.000 0.422 205 Y N 2.208 122.504 120.300 -0.007 0.000 2.429 205 Y HA 0.516 5.084 4.550 0.029 0.000 0.342 205 Y C -0.520 175.414 175.900 0.057 0.000 1.004 205 Y CA -0.959 57.151 58.100 0.016 0.000 1.075 205 Y CB 1.850 40.212 38.460 -0.162 0.000 1.214 205 Y HN 0.435 nan 8.280 nan 0.000 0.455 206 L N 3.013 124.418 121.223 0.302 0.000 2.386 206 L HA 0.599 4.956 4.340 0.027 0.000 0.271 206 L C -1.613 175.440 176.870 0.304 0.000 0.993 206 L CA -0.575 54.400 54.840 0.225 0.000 0.819 206 L CB 1.644 43.784 42.059 0.135 0.000 1.294 206 L HN 0.516 nan 8.230 nan 0.000 0.414 207 D N 2.914 123.464 120.400 0.251 0.000 2.303 207 D HA 0.226 4.883 4.640 0.027 0.000 0.236 207 D C -0.917 175.500 176.300 0.196 0.000 1.068 207 D CA -0.012 54.159 54.000 0.285 0.000 0.830 207 D CB 1.510 42.487 40.800 0.296 0.000 1.109 207 D HN 0.562 nan 8.370 nan 0.000 0.496 208 D N 0.739 121.229 120.400 0.150 0.000 2.425 208 D HA -0.023 4.634 4.640 0.027 0.000 0.247 208 D C 1.580 177.890 176.300 0.017 0.000 1.147 208 D CA -0.113 53.916 54.000 0.050 0.000 0.879 208 D CB 0.953 41.742 40.800 -0.020 0.000 1.179 208 D HN 0.286 nan 8.370 nan 0.000 0.456 209 R N 3.459 123.962 120.500 0.004 0.000 2.134 209 R HA -0.273 4.084 4.340 0.027 0.000 0.248 209 R C 0.721 176.927 176.300 -0.157 0.000 1.143 209 R CA 1.957 58.054 56.100 -0.005 0.000 0.957 209 R CB -0.133 30.165 30.300 -0.004 0.000 0.867 209 R HN 0.543 nan 8.270 nan 0.000 0.441 210 N N -1.061 117.469 118.700 -0.283 0.000 2.436 210 N HA -0.060 4.696 4.740 0.027 0.000 0.178 210 N C 1.684 176.650 175.510 -0.906 0.000 1.026 210 N CA 1.712 54.490 53.050 -0.453 0.000 0.880 210 N CB 0.159 38.505 38.487 -0.235 0.000 1.061 210 N HN 0.480 nan 8.380 nan 0.000 0.434 211 T N -2.375 111.782 114.554 -0.661 0.000 3.037 211 T HA 0.129 4.495 4.350 0.027 0.000 0.251 211 T C 0.433 174.885 174.700 -0.414 0.000 1.079 211 T CA -0.057 61.735 62.100 -0.513 0.000 1.067 211 T CB -0.185 68.564 68.868 -0.199 0.000 0.948 211 T HN 0.082 nan 8.240 nan 0.000 0.496 212 F N 0.255 120.220 119.950 0.026 0.000 2.914 212 F HA -0.176 4.367 4.527 0.027 0.000 0.304 212 F C 0.562 176.369 175.800 0.013 0.000 0.712 212 F CA -0.263 57.764 58.000 0.044 0.000 1.211 212 F CB -2.520 36.500 39.000 0.034 0.000 1.515 212 F HN 0.250 nan 8.300 nan 0.000 0.350 213 R N 0.138 120.672 120.500 0.056 0.000 2.582 213 R HA 0.444 4.801 4.340 0.027 0.000 0.271 213 R C 0.195 176.525 176.300 0.049 0.000 1.078 213 R CA -0.310 55.758 56.100 -0.054 0.000 1.127 213 R CB 0.451 30.710 30.300 -0.069 0.000 1.038 213 R HN 0.387 nan 8.270 nan 0.000 0.500 214 H N -0.324 118.661 119.070 -0.143 0.000 2.472 214 H HA 0.347 4.920 4.556 0.027 0.000 0.335 214 H C -0.112 175.116 175.328 -0.166 0.000 1.136 214 H CA -0.692 55.166 56.048 -0.316 0.000 1.264 214 H CB 1.643 30.862 29.762 -0.906 0.000 1.486 214 H HN 0.657 nan 8.280 nan 0.000 0.517 215 S N 1.409 117.187 115.700 0.130 0.000 2.625 215 S HA 0.513 4.999 4.470 0.027 0.000 0.271 215 S C -1.382 173.329 174.600 0.186 0.000 1.161 215 S CA -0.923 57.346 58.200 0.115 0.000 0.820 215 S CB 1.924 65.159 63.200 0.058 0.000 1.137 215 S HN 0.423 nan 8.310 nan 0.000 0.470 216 V N 0.888 120.840 119.914 0.063 0.000 2.638 216 V HA 0.887 5.023 4.120 0.027 0.000 0.306 216 V C -1.210 174.825 176.094 -0.099 0.000 1.052 216 V CA -0.458 61.756 62.300 -0.145 0.000 0.885 216 V CB 1.439 33.155 31.823 -0.179 0.000 0.999 216 V HN 1.200 nan 8.190 nan 0.000 0.424 217 V N 7.411 127.218 119.914 -0.177 0.000 2.841 217 V HA 0.881 5.017 4.120 0.027 0.000 0.310 217 V C -0.972 175.054 176.094 -0.113 0.000 1.090 217 V CA 0.127 62.376 62.300 -0.085 0.000 0.930 217 V CB 2.289 34.082 31.823 -0.051 0.000 1.014 217 V HN 1.326 nan 8.190 nan 0.000 0.425 218 V N 3.725 123.597 119.914 -0.069 0.000 2.962 218 V HA 0.796 4.932 4.120 0.027 0.000 0.313 218 V C -2.880 173.183 176.094 -0.051 0.000 1.099 218 V CA -2.792 59.460 62.300 -0.081 0.000 0.971 218 V CB 1.785 33.545 31.823 -0.106 0.000 1.028 218 V HN 0.735 nan 8.190 nan 0.000 0.430 219 P HA 0.118 nan 4.420 nan 0.000 0.265 219 P C -1.031 176.248 177.300 -0.036 0.000 1.193 219 P CA 0.309 63.384 63.100 -0.041 0.000 0.765 219 P CB -0.035 31.627 31.700 -0.063 0.000 0.823 220 Y N 3.180 123.418 120.300 -0.102 0.000 2.526 220 Y HA 0.097 4.664 4.550 0.028 0.000 0.330 220 Y C 0.281 176.119 175.900 -0.104 0.000 1.156 220 Y CA 0.505 58.541 58.100 -0.107 0.000 1.419 220 Y CB 0.400 38.780 38.460 -0.133 0.000 1.250 220 Y HN 0.390 nan 8.280 nan 0.000 0.540 221 E N 8.050 127.674 120.200 -0.960 0.000 2.222 221 E HA 0.338 4.705 4.350 0.027 0.000 0.267 221 E C -2.615 173.371 176.600 -1.023 0.000 0.884 221 E CA -2.447 53.514 56.400 -0.732 0.000 0.764 221 E CB 1.614 31.065 29.700 -0.414 0.000 1.169 221 E HN 0.465 nan 8.360 nan 0.000 0.413 222 P HA 0.103 nan 4.420 nan 0.000 0.272 222 P C -2.515 174.621 177.300 -0.273 0.000 1.230 222 P CA -1.220 61.691 63.100 -0.316 0.000 0.788 222 P CB -0.340 31.302 31.700 -0.096 0.000 0.949 223 P HA 0.082 nan 4.420 nan 0.000 0.266 223 P C 0.238 177.444 177.300 -0.157 0.000 1.193 223 P CA 0.596 63.577 63.100 -0.198 0.000 0.770 223 P CB -0.148 31.437 31.700 -0.191 0.000 0.836 224 E N 1.524 121.633 120.200 -0.152 0.000 2.408 224 E HA 0.400 4.767 4.350 0.027 0.000 0.259 224 E C 0.638 177.184 176.600 -0.091 0.000 1.110 224 E CA -0.121 56.210 56.400 -0.116 0.000 0.929 224 E CB -0.452 29.182 29.700 -0.110 0.000 0.971 224 E HN 0.635 nan 8.360 nan 0.000 0.438 225 V N 0.248 120.120 119.914 -0.070 0.000 2.644 225 V HA 0.418 4.554 4.120 0.027 0.000 0.305 225 V C 1.874 177.938 176.094 -0.049 0.000 1.053 225 V CA 1.685 63.954 62.300 -0.052 0.000 1.186 225 V CB -0.402 31.397 31.823 -0.040 0.000 0.895 225 V HN 2.076 nan 8.190 nan 0.000 0.490 226 G N 2.842 111.617 108.800 -0.041 0.000 2.175 226 G HA2 -0.040 3.936 3.960 0.027 0.000 0.244 226 G HA3 -0.040 3.936 3.960 0.027 0.000 0.244 226 G C 0.486 175.360 174.900 -0.043 0.000 0.982 226 G CA 0.851 45.931 45.100 -0.032 0.000 0.641 226 G HN 2.196 nan 8.290 nan 0.000 0.527 227 S N -0.622 115.034 115.700 -0.073 0.000 2.568 227 S HA 0.652 5.139 4.470 0.027 0.000 0.302 227 S C 0.149 174.655 174.600 -0.156 0.000 1.082 227 S CA -0.014 58.117 58.200 -0.116 0.000 1.009 227 S CB 1.599 64.711 63.200 -0.147 0.000 1.069 227 S HN 0.124 nan 8.310 nan 0.000 0.500 228 D N 1.073 121.322 120.400 -0.252 0.000 2.433 228 D HA 0.210 4.867 4.640 0.027 0.000 0.211 228 D C 0.295 176.187 176.300 -0.680 0.000 1.114 228 D CA 0.225 54.041 54.000 -0.308 0.000 0.837 228 D CB 0.443 41.178 40.800 -0.109 0.000 0.984 228 D HN 0.622 nan 8.370 nan 0.000 0.505 229 C N -1.050 117.768 119.300 -0.804 0.000 3.236 229 C HA 0.759 5.235 4.460 0.027 0.000 0.312 229 C C -0.169 174.527 174.990 -0.491 0.000 1.374 229 C CA -0.604 57.847 59.018 -0.945 0.000 1.455 229 C CB 1.538 28.200 27.740 -1.796 0.000 1.834 229 C HN -0.088 nan 8.230 nan 0.000 0.460 230 T N 1.985 116.318 114.554 -0.368 0.000 2.779 230 T HA 0.603 4.969 4.350 0.027 0.000 0.280 230 T C -0.193 174.379 174.700 -0.212 0.000 0.987 230 T CA 0.126 62.068 62.100 -0.264 0.000 0.966 230 T CB 1.320 70.041 68.868 -0.244 0.000 0.933 230 T HN 0.861 nan 8.240 nan 0.000 0.442 231 T N 4.231 118.665 114.554 -0.200 0.000 2.767 231 T HA 0.568 4.935 4.350 0.027 0.000 0.284 231 T C 0.078 174.668 174.700 -0.183 0.000 0.973 231 T CA -0.438 61.577 62.100 -0.142 0.000 0.996 231 T CB 0.408 69.225 68.868 -0.086 0.000 0.927 231 T HN 0.398 nan 8.240 nan 0.000 0.456 232 I N 2.597 123.083 120.570 -0.141 0.000 2.412 232 I HA 0.306 4.492 4.170 0.027 0.000 0.296 232 I C 0.244 176.261 176.117 -0.167 0.000 0.987 232 I CA -0.824 60.311 61.300 -0.275 0.000 1.180 232 I CB 1.338 39.091 38.000 -0.412 0.000 1.340 232 I HN 0.614 nan 8.210 nan 0.000 0.455 233 H N 5.798 124.674 119.070 -0.323 0.000 2.685 233 H HA 0.295 4.867 4.556 0.027 0.000 0.286 233 H C -1.116 174.079 175.328 -0.222 0.000 1.102 233 H CA -0.660 55.283 56.048 -0.174 0.000 1.254 233 H CB 0.546 30.252 29.762 -0.094 0.000 1.397 233 H HN 0.399 nan 8.280 nan 0.000 0.473 234 Y N 1.678 122.076 120.300 0.162 0.000 2.316 234 Y HA 0.156 4.722 4.550 0.025 0.000 0.324 234 Y C 0.578 176.515 175.900 0.061 0.000 1.267 234 Y CA -0.380 57.765 58.100 0.075 0.000 1.311 234 Y CB 0.872 39.370 38.460 0.064 0.000 1.267 234 Y HN 0.555 nan 8.280 nan 0.000 0.516 235 N N 0.435 119.227 118.700 0.153 0.000 2.258 235 N HA 0.344 5.100 4.740 0.027 0.000 0.299 235 N C -2.013 173.474 175.510 -0.039 0.000 1.047 235 N CA -0.828 52.291 53.050 0.116 0.000 0.814 235 N CB 1.566 40.108 38.487 0.091 0.000 1.413 235 N HN 0.405 nan 8.380 nan 0.000 0.478 236 Y N 1.449 121.814 120.300 0.109 0.000 2.331 236 Y HA 0.320 4.885 4.550 0.025 0.000 0.338 236 Y C 0.671 176.577 175.900 0.010 0.000 0.992 236 Y CA -0.684 57.453 58.100 0.063 0.000 1.121 236 Y CB 1.287 39.777 38.460 0.049 0.000 1.184 236 Y HN 0.426 nan 8.280 nan 0.000 0.469 237 M N 2.403 122.055 119.600 0.088 0.000 2.484 237 M HA 0.215 4.711 4.480 0.027 0.000 0.307 237 M C -0.643 175.541 176.300 -0.193 0.000 1.149 237 M CA 0.129 55.409 55.300 -0.034 0.000 0.972 237 M CB -0.070 32.520 32.600 -0.018 0.000 1.400 237 M HN 0.583 nan 8.290 nan 0.000 0.508 238 C N 0.962 120.193 119.300 -0.116 0.000 2.985 238 C HA 0.555 5.031 4.460 0.027 0.000 0.314 238 C C -0.682 174.299 174.990 -0.016 0.000 1.215 238 C CA -0.882 58.037 59.018 -0.165 0.000 1.414 238 C CB 1.575 29.334 27.740 0.032 0.000 1.842 238 C HN 0.408 nan 8.230 nan 0.000 0.477 239 N N 2.178 120.901 118.700 0.038 0.000 2.503 239 N HA 0.174 4.931 4.740 0.027 0.000 0.267 239 N C 1.009 176.567 175.510 0.079 0.000 1.214 239 N CA 0.046 53.139 53.050 0.071 0.000 0.959 239 N CB 1.543 40.093 38.487 0.105 0.000 1.142 239 N HN 0.744 nan 8.380 nan 0.000 0.455 240 S N 0.265 115.994 115.700 0.048 0.000 2.419 240 S HA -0.136 4.350 4.470 0.027 0.000 0.235 240 S C 1.745 176.388 174.600 0.071 0.000 1.019 240 S CA 1.332 59.560 58.200 0.047 0.000 0.982 240 S CB -0.119 63.084 63.200 0.005 0.000 0.789 240 S HN 0.747 nan 8.310 nan 0.000 0.490 241 S N -0.411 115.332 115.700 0.072 0.000 2.558 241 S HA 0.102 4.589 4.470 0.027 0.000 0.217 241 S C 0.642 175.291 174.600 0.082 0.000 0.975 241 S CA -0.339 57.902 58.200 0.068 0.000 0.912 241 S CB -0.761 62.476 63.200 0.061 0.000 0.776 241 S HN 0.381 nan 8.310 nan 0.000 0.526 242 C N 3.903 123.271 119.300 0.114 0.000 2.638 242 C HA 0.247 4.724 4.460 0.027 0.000 0.410 242 C C 0.937 175.987 174.990 0.100 0.000 1.404 242 C CA -0.563 58.536 59.018 0.134 0.000 1.651 242 C CB -1.481 26.386 27.740 0.211 0.000 2.495 242 C HN 0.750 nan 8.230 nan 0.000 0.606 243 M N 4.419 124.061 119.600 0.070 0.000 2.251 243 M HA 0.328 4.824 4.480 0.027 0.000 0.343 243 M C 1.247 177.583 176.300 0.061 0.000 1.245 243 M CA 2.008 57.337 55.300 0.049 0.000 1.061 243 M CB 0.094 32.709 32.600 0.026 0.000 1.723 243 M HN 1.037 nan 8.290 nan 0.000 0.449 244 G N 2.730 111.560 108.800 0.051 0.000 2.199 244 G HA2 -0.217 3.760 3.960 0.027 0.000 0.254 244 G HA3 -0.217 3.760 3.960 0.027 0.000 0.254 244 G C 0.156 175.105 174.900 0.081 0.000 0.982 244 G CA 0.274 45.407 45.100 0.056 0.000 0.632 244 G HN 1.213 nan 8.290 nan 0.000 0.529 245 G N -0.944 107.918 108.800 0.103 0.000 3.244 245 G HA2 0.537 4.513 3.960 0.027 0.000 0.197 245 G HA3 0.537 4.513 3.960 0.027 0.000 0.197 245 G C 1.324 176.326 174.900 0.171 0.000 1.531 245 G CA 0.491 45.676 45.100 0.142 0.000 0.747 245 G HN 0.227 nan 8.290 nan 0.000 0.763 246 M N 0.180 119.907 119.600 0.211 0.000 2.213 246 M HA 0.013 4.509 4.480 0.027 0.000 0.263 246 M C 1.144 177.523 176.300 0.132 0.000 1.062 246 M CA 1.191 56.658 55.300 0.277 0.000 1.105 246 M CB -0.248 32.495 32.600 0.238 0.000 1.385 246 M HN 0.472 nan 8.290 nan 0.000 0.417 247 N N 1.541 120.297 118.700 0.093 0.000 2.714 247 N HA -0.234 4.523 4.740 0.027 0.000 0.252 247 N C -0.408 175.120 175.510 0.029 0.000 1.014 247 N CA 1.211 54.289 53.050 0.047 0.000 0.735 247 N CB -0.648 37.850 38.487 0.017 0.000 0.924 247 N HN 0.556 nan 8.380 nan 0.000 0.540 248 R N -3.399 117.129 120.500 0.046 0.000 3.922 248 R HA -0.184 4.173 4.340 0.027 0.000 0.447 248 R C -0.585 175.733 176.300 0.030 0.000 1.035 248 R CA 1.236 57.356 56.100 0.034 0.000 1.289 248 R CB -2.341 27.971 30.300 0.020 0.000 1.906 248 R HN 0.386 nan 8.270 nan 0.000 0.540 249 S N 2.197 117.921 115.700 0.039 0.000 2.510 249 S HA 0.270 4.756 4.470 0.027 0.000 0.279 249 S C -2.000 172.676 174.600 0.127 0.000 1.284 249 S CA -0.877 57.354 58.200 0.052 0.000 1.059 249 S CB 1.046 64.219 63.200 -0.044 0.000 0.901 249 S HN -0.014 nan 8.310 nan 0.000 0.491 250 P HA 0.254 nan 4.420 nan 0.000 0.268 250 P C -0.378 176.966 177.300 0.075 0.000 1.205 250 P CA -0.297 62.825 63.100 0.037 0.000 0.771 250 P CB 0.273 31.973 31.700 -0.000 0.000 0.858 251 I N -0.629 119.925 120.570 -0.027 0.000 2.957 251 I HA 0.624 4.810 4.170 0.027 0.000 0.310 251 I C -1.090 174.942 176.117 -0.142 0.000 1.063 251 I CA -1.371 59.871 61.300 -0.097 0.000 1.033 251 I CB 1.738 39.625 38.000 -0.189 0.000 1.230 251 I HN 0.032 nan 8.210 nan 0.000 0.447 252 L N 2.024 123.148 121.223 -0.165 0.000 2.346 252 L HA 0.548 4.905 4.340 0.027 0.000 0.274 252 L C -0.366 176.329 176.870 -0.292 0.000 1.007 252 L CA -0.605 54.107 54.840 -0.213 0.000 0.818 252 L CB 2.108 44.085 42.059 -0.137 0.000 1.284 252 L HN 0.641 nan 8.230 nan 0.000 0.424 253 T N 3.422 117.662 114.554 -0.523 0.000 2.767 253 T HA 0.560 4.926 4.350 0.027 0.000 0.288 253 T C -0.063 174.363 174.700 -0.456 0.000 0.963 253 T CA -0.183 61.584 62.100 -0.554 0.000 1.019 253 T CB 0.804 69.169 68.868 -0.837 0.000 0.923 253 T HN 0.260 nan 8.240 nan 0.000 0.468 254 I N 4.508 124.948 120.570 -0.217 0.000 2.339 254 I HA 0.363 4.549 4.170 0.027 0.000 0.290 254 I C -0.388 175.727 176.117 -0.003 0.000 0.994 254 I CA -0.825 60.432 61.300 -0.071 0.000 1.191 254 I CB 1.079 39.061 38.000 -0.030 0.000 1.343 254 I HN 0.333 nan 8.210 nan 0.000 0.458 255 I N 5.753 126.393 120.570 0.117 0.000 2.339 255 I HA 0.321 4.507 4.170 0.027 0.000 0.290 255 I C 0.346 176.595 176.117 0.221 0.000 0.994 255 I CA -0.329 61.096 61.300 0.208 0.000 1.191 255 I CB 1.442 39.669 38.000 0.378 0.000 1.343 255 I HN 0.539 nan 8.210 nan 0.000 0.458 256 T N 4.193 118.802 114.554 0.091 0.000 2.856 256 T HA 0.657 5.024 4.350 0.027 0.000 0.283 256 T C -0.617 173.948 174.700 -0.224 0.000 1.008 256 T CA -0.768 61.307 62.100 -0.042 0.000 0.997 256 T CB 2.245 71.100 68.868 -0.021 0.000 0.992 256 T HN 0.260 nan 8.240 nan 0.000 0.454 257 L N 2.032 122.937 121.223 -0.531 0.000 2.289 257 L HA 0.605 4.961 4.340 0.027 0.000 0.285 257 L C -0.218 176.459 176.870 -0.321 0.000 1.049 257 L CA 0.063 54.549 54.840 -0.590 0.000 0.804 257 L CB 0.842 42.261 42.059 -1.066 0.000 1.195 257 L HN 0.835 nan 8.230 nan 0.000 0.428 258 E N 1.779 121.849 120.200 -0.217 0.000 2.317 258 E HA 0.309 4.676 4.350 0.027 0.000 0.270 258 E C -1.329 175.206 176.600 -0.108 0.000 0.885 258 E CA -0.892 55.435 56.400 -0.121 0.000 0.760 258 E CB 1.731 31.386 29.700 -0.074 0.000 1.227 258 E HN 0.696 nan 8.360 nan 0.000 0.434 259 D N 0.100 120.459 120.400 -0.067 0.000 2.414 259 D HA -0.038 4.618 4.640 0.027 0.000 0.259 259 D C 0.991 177.265 176.300 -0.043 0.000 1.269 259 D CA -0.240 53.726 54.000 -0.058 0.000 1.028 259 D CB 0.399 41.182 40.800 -0.028 0.000 1.093 259 D HN 0.336 nan 8.370 nan 0.000 0.545 260 S N -1.130 114.549 115.700 -0.034 0.000 2.442 260 S HA -0.133 4.353 4.470 0.027 0.000 0.236 260 S C 1.540 176.129 174.600 -0.018 0.000 1.007 260 S CA 0.803 58.988 58.200 -0.026 0.000 0.965 260 S CB -0.506 62.681 63.200 -0.021 0.000 0.773 260 S HN 0.388 nan 8.310 nan 0.000 0.504 261 S N 0.283 115.974 115.700 -0.014 0.000 2.556 261 S HA 0.485 4.971 4.470 0.027 0.000 0.216 261 S C 1.434 176.030 174.600 -0.007 0.000 0.970 261 S CA 0.287 58.482 58.200 -0.008 0.000 0.912 261 S CB 0.274 63.472 63.200 -0.004 0.000 0.790 261 S HN 1.006 nan 8.310 nan 0.000 0.504 262 G N 2.144 110.937 108.800 -0.012 0.000 2.176 262 G HA2 -0.209 3.767 3.960 0.027 0.000 0.232 262 G HA3 -0.209 3.767 3.960 0.027 0.000 0.232 262 G C -0.227 174.672 174.900 -0.003 0.000 0.986 262 G CA -0.550 44.545 45.100 -0.009 0.000 0.643 262 G HN 0.432 nan 8.290 nan 0.000 0.522 263 N N 0.348 119.048 118.700 0.001 0.000 2.513 263 N HA 0.336 5.092 4.740 0.027 0.000 0.268 263 N C 0.495 176.019 175.510 0.023 0.000 1.180 263 N CA -0.115 52.945 53.050 0.016 0.000 0.948 263 N CB 1.290 39.788 38.487 0.019 0.000 1.083 263 N HN 0.173 nan 8.380 nan 0.000 0.455 264 L N 2.850 124.109 121.223 0.061 0.000 2.410 264 L HA 0.131 4.487 4.340 0.027 0.000 0.273 264 L C 1.640 178.577 176.870 0.111 0.000 1.152 264 L CA 0.123 55.023 54.840 0.100 0.000 0.855 264 L CB -0.320 41.886 42.059 0.245 0.000 1.129 264 L HN 0.574 nan 8.230 nan 0.000 0.463 265 L N 2.318 123.534 121.223 -0.012 0.000 2.609 265 L HA 0.508 4.865 4.340 0.027 0.000 0.230 265 L C 0.992 177.749 176.870 -0.189 0.000 1.064 265 L CA 0.626 55.457 54.840 -0.014 0.000 0.873 265 L CB 0.458 42.487 42.059 -0.048 0.000 1.139 265 L HN 0.766 nan 8.230 nan 0.000 0.490 266 G N 0.060 108.568 108.800 -0.488 0.000 2.579 266 G HA2 0.543 4.519 3.960 0.027 0.000 0.292 266 G HA3 0.543 4.519 3.960 0.027 0.000 0.292 266 G C -1.919 172.641 174.900 -0.566 0.000 1.484 266 G CA -0.513 44.156 45.100 -0.717 0.000 0.813 266 G HN -0.096 nan 8.290 nan 0.000 0.515 267 R N 0.100 120.401 120.500 -0.331 0.000 2.604 267 R HA 0.604 4.961 4.340 0.027 0.000 0.270 267 R C -1.646 174.784 176.300 0.215 0.000 1.052 267 R CA -0.751 55.381 56.100 0.054 0.000 0.902 267 R CB 2.125 32.477 30.300 0.087 0.000 1.233 267 R HN 0.662 nan 8.270 nan 0.000 0.455 268 N N -0.058 118.803 118.700 0.268 0.000 2.610 268 N HA 0.512 5.269 4.740 0.027 0.000 0.264 268 N C -2.087 173.553 175.510 0.216 0.000 1.348 268 N CA -0.338 52.827 53.050 0.191 0.000 0.819 268 N CB 2.275 40.806 38.487 0.073 0.000 1.521 268 N HN 0.628 nan 8.380 nan 0.000 0.497 269 S N -0.157 115.682 115.700 0.232 0.000 2.596 269 S HA 0.827 5.313 4.470 0.027 0.000 0.270 269 S C -1.626 173.173 174.600 0.331 0.000 1.155 269 S CA -0.861 57.445 58.200 0.178 0.000 0.827 269 S CB 1.019 64.254 63.200 0.059 0.000 1.130 269 S HN 0.554 nan 8.310 nan 0.000 0.467 270 F N -1.193 118.825 119.950 0.113 0.000 2.619 270 F HA 0.748 5.290 4.527 0.026 0.000 0.308 270 F C -0.553 175.248 175.800 0.001 0.000 1.097 270 F CA -1.044 57.008 58.000 0.088 0.000 0.953 270 F CB 1.019 40.095 39.000 0.126 0.000 1.287 270 F HN 0.815 nan 8.300 nan 0.000 0.446 271 E N 1.391 121.633 120.200 0.069 0.000 2.383 271 E HA 0.562 4.928 4.350 0.027 0.000 0.264 271 E C -1.454 175.081 176.600 -0.108 0.000 1.050 271 E CA -0.522 55.827 56.400 -0.086 0.000 0.896 271 E CB 1.358 30.997 29.700 -0.101 0.000 0.982 271 E HN 0.612 nan 8.360 nan 0.000 0.424 272 V N 4.447 124.222 119.914 -0.232 0.000 2.638 272 V HA 0.403 4.539 4.120 0.027 0.000 0.306 272 V C -0.382 175.489 176.094 -0.372 0.000 1.052 272 V CA -0.778 61.330 62.300 -0.319 0.000 0.885 272 V CB 1.754 33.312 31.823 -0.442 0.000 0.999 272 V HN 0.658 nan 8.190 nan 0.000 0.424 273 R N 3.319 123.539 120.500 -0.467 0.000 2.360 273 R HA 0.698 5.055 4.340 0.027 0.000 0.318 273 R C -1.652 174.516 176.300 -0.219 0.000 0.950 273 R CA -0.391 55.507 56.100 -0.337 0.000 0.837 273 R CB 1.806 31.869 30.300 -0.395 0.000 1.165 273 R HN 0.563 nan 8.270 nan 0.000 0.458 274 V N 5.332 125.158 119.914 -0.147 0.000 2.383 274 V HA 0.396 4.533 4.120 0.027 0.000 0.275 274 V C 0.229 176.328 176.094 0.008 0.000 1.036 274 V CA -0.436 61.823 62.300 -0.069 0.000 0.889 274 V CB 0.488 32.287 31.823 -0.040 0.000 0.985 274 V HN 1.002 nan 8.190 nan 0.000 0.459 275 C N 2.442 121.769 119.300 0.045 0.000 3.321 275 C HA 0.844 5.321 4.460 0.027 0.000 0.329 275 C C 1.287 176.321 174.990 0.072 0.000 1.394 275 C CA -0.231 58.828 59.018 0.068 0.000 1.291 275 C CB 1.262 29.058 27.740 0.093 0.000 1.606 275 C HN 0.885 nan 8.230 nan 0.000 0.463 276 A N -0.712 122.149 122.820 0.068 0.000 1.929 276 A HA 0.154 4.491 4.320 0.027 0.000 0.216 276 A C 0.968 178.585 177.584 0.054 0.000 1.176 276 A CA 1.673 53.746 52.037 0.060 0.000 0.628 276 A CB -0.606 18.427 19.000 0.054 0.000 0.816 276 A HN 1.130 nan 8.150 nan 0.000 0.444 277 C N -0.340 118.992 119.300 0.053 0.000 2.787 277 C HA 0.410 4.887 4.460 0.027 0.000 0.265 277 C C -1.732 173.281 174.990 0.038 0.000 1.190 277 C CA -0.873 58.167 59.018 0.037 0.000 1.616 277 C CB 0.333 28.085 27.740 0.021 0.000 1.732 277 C HN 0.360 nan 8.230 nan 0.000 0.433 278 P HA -0.105 nan 4.420 nan 0.000 0.216 278 P C 1.721 178.973 177.300 -0.080 0.000 1.150 278 P CA 1.729 64.875 63.100 0.076 0.000 0.837 278 P CB 0.235 32.003 31.700 0.113 0.000 0.786 279 G N -0.146 108.610 108.800 -0.074 0.000 2.404 279 G HA2 -0.249 3.727 3.960 0.027 0.000 0.215 279 G HA3 -0.249 3.727 3.960 0.027 0.000 0.215 279 G C 1.704 176.514 174.900 -0.151 0.000 1.174 279 G CA 0.674 45.699 45.100 -0.124 0.000 0.780 279 G HN 0.198 nan 8.290 nan 0.000 0.537 280 R N 0.480 120.926 120.500 -0.090 0.000 2.094 280 R HA -0.135 4.222 4.340 0.027 0.000 0.239 280 R C 2.012 178.247 176.300 -0.110 0.000 1.137 280 R CA 2.158 58.212 56.100 -0.076 0.000 0.943 280 R CB -0.412 29.869 30.300 -0.032 0.000 0.850 280 R HN 0.205 nan 8.270 nan 0.000 0.433 281 D N -0.397 119.942 120.400 -0.102 0.000 2.144 281 D HA -0.148 4.509 4.640 0.027 0.000 0.200 281 D C 1.942 178.038 176.300 -0.342 0.000 0.978 281 D CA 1.028 54.980 54.000 -0.079 0.000 0.833 281 D CB -0.250 40.620 40.800 0.117 0.000 0.961 281 D HN 0.318 nan 8.370 nan 0.000 0.470 282 R N 0.767 120.757 120.500 -0.850 0.000 2.062 282 R HA -0.040 4.316 4.340 0.027 0.000 0.231 282 R C 2.272 178.267 176.300 -0.508 0.000 1.136 282 R CA 0.994 56.330 56.100 -1.274 0.000 0.948 282 R CB -0.007 29.531 30.300 -1.270 0.000 0.845 282 R HN -0.000 nan 8.270 nan 0.000 0.430 283 R N -0.360 119.942 120.500 -0.329 0.000 2.105 283 R HA -0.116 4.241 4.340 0.027 0.000 0.239 283 R C 1.894 178.114 176.300 -0.133 0.000 1.135 283 R CA 2.143 58.132 56.100 -0.185 0.000 0.967 283 R CB -0.253 29.968 30.300 -0.131 0.000 0.861 283 R HN 0.301 nan 8.270 nan 0.000 0.442 284 T N 0.170 114.652 114.554 -0.120 0.000 2.674 284 T HA -0.180 4.186 4.350 0.027 0.000 0.265 284 T C 1.561 176.237 174.700 -0.040 0.000 1.039 284 T CA 1.607 63.670 62.100 -0.061 0.000 1.150 284 T CB -0.182 68.665 68.868 -0.035 0.000 0.864 284 T HN 0.421 nan 8.240 nan 0.000 0.427 285 E N 0.867 121.047 120.200 -0.034 0.000 2.085 285 E HA -0.180 4.187 4.350 0.027 0.000 0.194 285 E C 2.061 178.658 176.600 -0.005 0.000 0.994 285 E CA 1.224 57.639 56.400 0.024 0.000 0.801 285 E CB 0.002 29.790 29.700 0.148 0.000 0.743 285 E HN 0.561 nan 8.360 nan 0.000 0.453 286 E N -0.283 119.886 120.200 -0.053 0.000 2.268 286 E HA -0.151 4.215 4.350 0.027 0.000 0.195 286 E C 1.958 178.535 176.600 -0.038 0.000 0.995 286 E CA 0.862 57.232 56.400 -0.049 0.000 0.836 286 E CB 0.128 29.778 29.700 -0.082 0.000 0.763 286 E HN 0.113 nan 8.360 nan 0.000 0.491 287 E N 0.691 120.867 120.200 -0.040 0.000 2.230 287 E HA -0.037 4.329 4.350 0.027 0.000 0.192 287 E C 1.303 177.893 176.600 -0.018 0.000 0.987 287 E CA 0.588 56.970 56.400 -0.030 0.000 0.841 287 E CB -0.257 29.423 29.700 -0.033 0.000 0.783 287 E HN 0.399 nan 8.360 nan 0.000 0.481 288 N N -0.192 118.500 118.700 -0.012 0.000 2.550 288 N HA 0.084 4.840 4.740 0.027 0.000 0.186 288 N C 1.682 177.191 175.510 -0.002 0.000 1.110 288 N CA 0.361 53.409 53.050 -0.004 0.000 0.912 288 N CB -0.026 38.464 38.487 0.004 0.000 0.968 288 N HN 0.271 nan 8.380 nan 0.000 0.448 289 L N 0.804 122.024 121.223 -0.005 0.000 2.141 289 L HA -0.048 4.308 4.340 0.027 0.000 0.209 289 L C 1.626 178.493 176.870 -0.006 0.000 1.094 289 L CA 0.357 55.195 54.840 -0.004 0.000 0.763 289 L CB -0.487 41.568 42.059 -0.007 0.000 0.908 289 L HN 0.237 nan 8.230 nan 0.000 0.437 290 R N 1.618 122.113 120.500 -0.008 0.000 2.490 290 R HA 0.313 4.669 4.340 0.027 0.000 0.278 290 R C 0.269 176.565 176.300 -0.006 0.000 1.069 290 R CA -0.412 55.683 56.100 -0.008 0.000 1.080 290 R CB -0.209 30.084 30.300 -0.011 0.000 1.030 290 R HN 0.130 nan 8.270 nan 0.000 0.491 291 K N 0.000 120.397 120.400 -0.006 0.000 2.780 291 K HA 0.000 4.336 4.320 0.027 0.000 0.191 291 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 291 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543