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 2qxc_1_B DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EENL 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 0.000 174.614 174.600 0.023 0.000 1.055 96 S CA 0.000 58.211 58.200 0.018 0.000 1.107 96 S CB 0.000 63.209 63.200 0.014 0.000 0.593 97 V N 2.678 122.601 119.914 0.015 0.000 2.733 97 V HA 0.609 4.729 4.120 0.001 0.000 0.306 97 V C -2.470 173.629 176.094 0.008 0.000 1.084 97 V CA -1.577 60.733 62.300 0.018 0.000 0.905 97 V CB 1.772 33.610 31.823 0.025 0.000 1.010 97 V HN 0.856 nan 8.190 nan 0.000 0.424 98 P HA 0.217 nan 4.420 nan 0.000 0.271 98 P C -0.084 177.219 177.300 0.005 0.000 1.220 98 P CA 0.229 63.329 63.100 0.000 0.000 0.768 98 P CB 0.593 32.290 31.700 -0.006 0.000 0.848 99 S N 1.741 117.444 115.700 0.005 0.000 2.568 99 S HA 0.002 4.472 4.470 0.001 0.000 0.282 99 S C 0.748 175.361 174.600 0.021 0.000 1.338 99 S CA -0.122 58.084 58.200 0.010 0.000 1.045 99 S CB 0.128 63.330 63.200 0.002 0.000 0.873 99 S HN 0.608 nan 8.310 nan 0.000 0.516 100 Q N 2.286 122.102 119.800 0.028 0.000 2.112 100 Q HA 0.301 4.641 4.340 0.001 0.000 0.222 100 Q C -0.594 175.441 176.000 0.060 0.000 0.798 100 Q CA -0.505 55.322 55.803 0.039 0.000 1.060 100 Q CB 0.069 28.823 28.738 0.027 0.000 1.184 100 Q HN 0.480 nan 8.270 nan 0.000 0.475 101 K N 1.816 122.251 120.400 0.058 0.000 2.412 101 K HA 0.155 4.475 4.320 0.001 0.000 0.281 101 K C -0.402 176.273 176.600 0.124 0.000 1.027 101 K CA 0.181 56.511 56.287 0.072 0.000 0.989 101 K CB 0.806 33.331 32.500 0.043 0.000 0.935 101 K HN 0.044 nan 8.250 nan 0.000 0.475 102 T N 3.004 117.638 114.554 0.134 0.000 2.870 102 T HA 0.024 4.374 4.350 0.001 0.000 0.300 102 T C -0.858 173.994 174.700 0.253 0.000 0.989 102 T CA 0.275 62.480 62.100 0.175 0.000 1.139 102 T CB -0.039 68.909 68.868 0.133 0.000 0.920 102 T HN 0.360 nan 8.240 nan 0.000 0.537 103 Y N 2.779 123.148 120.300 0.116 0.000 2.344 103 Y HA 0.269 4.819 4.550 0.001 0.000 0.328 103 Y C 0.852 176.845 175.900 0.155 0.000 1.067 103 Y CA -1.074 57.090 58.100 0.107 0.000 1.247 103 Y CB 0.793 39.305 38.460 0.086 0.000 1.113 103 Y HN 0.659 nan 8.280 nan 0.000 0.465 104 Q N 4.006 123.760 119.800 -0.077 0.000 2.224 104 Q HA 0.121 4.462 4.340 0.001 0.000 0.203 104 Q C 1.192 176.963 176.000 -0.381 0.000 0.970 104 Q CA 1.019 56.749 55.803 -0.120 0.000 0.865 104 Q CB 0.067 28.782 28.738 -0.038 0.000 0.922 104 Q HN 1.062 nan 8.270 nan 0.000 0.445 105 G N 0.537 108.755 108.800 -0.969 0.000 2.740 105 G HA2 -0.364 3.596 3.960 0.001 0.000 0.250 105 G HA3 -0.364 3.596 3.960 0.001 0.000 0.250 105 G C 0.651 175.323 174.900 -0.380 0.000 1.358 105 G CA 0.329 44.832 45.100 -0.995 0.000 0.897 105 G HN 0.416 nan 8.290 nan 0.000 0.567 106 S N -1.720 113.763 115.700 -0.361 0.000 2.423 106 S HA -0.060 4.410 4.470 0.001 0.000 0.231 106 S C 1.735 176.052 174.600 -0.470 0.000 1.014 106 S CA 2.189 60.138 58.200 -0.419 0.000 0.965 106 S CB -0.166 62.701 63.200 -0.556 0.000 0.785 106 S HN 0.702 nan 8.310 nan 0.000 0.495 107 Y N 1.957 122.206 120.300 -0.084 0.000 2.466 107 Y HA 0.434 4.984 4.550 0.001 0.000 0.272 107 Y C 1.797 177.698 175.900 0.002 0.000 1.169 107 Y CA -0.700 57.372 58.100 -0.047 0.000 1.285 107 Y CB -0.531 37.877 38.460 -0.087 0.000 1.078 107 Y HN 0.380 nan 8.280 nan 0.000 0.523 108 G N 0.718 109.561 108.800 0.072 0.000 2.246 108 G HA2 -0.347 3.613 3.960 0.001 0.000 0.273 108 G HA3 -0.347 3.613 3.960 0.001 0.000 0.273 108 G C -0.048 174.937 174.900 0.142 0.000 1.055 108 G CA -0.182 44.963 45.100 0.076 0.000 0.851 108 G HN 0.307 nan 8.290 nan 0.000 0.500 109 F N 2.391 122.337 119.950 -0.006 0.000 2.578 109 F HA 0.557 5.085 4.527 0.001 0.000 0.381 109 F C 0.913 176.735 175.800 0.037 0.000 1.069 109 F CA -0.232 57.779 58.000 0.018 0.000 1.231 109 F CB 0.534 39.522 39.000 -0.020 0.000 1.086 109 F HN 0.574 nan 8.300 nan 0.000 0.564 110 R N 6.302 126.422 120.500 -0.632 0.000 2.734 110 R HA 0.541 4.881 4.340 0.001 0.000 0.271 110 R C -2.255 173.693 176.300 -0.587 0.000 1.021 110 R CA -0.929 54.830 56.100 -0.568 0.000 0.893 110 R CB 0.805 30.964 30.300 -0.235 0.000 1.244 110 R HN 0.708 nan 8.270 nan 0.000 0.464 111 L N 0.217 121.189 121.223 -0.419 0.000 2.344 111 L HA 0.803 5.143 4.340 0.001 0.000 0.272 111 L C 0.597 177.199 176.870 -0.446 0.000 1.035 111 L CA -0.875 53.727 54.840 -0.397 0.000 0.807 111 L CB 1.954 43.793 42.059 -0.366 0.000 1.237 111 L HN 0.941 nan 8.230 nan 0.000 0.442 112 G N 0.770 109.227 108.800 -0.572 0.000 2.619 112 G HA2 0.767 4.728 3.960 0.001 0.000 0.296 112 G HA3 0.767 4.728 3.960 0.001 0.000 0.296 112 G C -1.675 172.679 174.900 -0.911 0.000 1.334 112 G CA -0.312 44.486 45.100 -0.503 0.000 0.934 112 G HN 0.283 nan 8.290 nan 0.000 0.476 113 F N -0.574 119.182 119.950 -0.323 0.000 2.599 113 F HA 0.481 5.008 4.527 0.000 0.000 0.311 113 F C 0.188 175.771 175.800 -0.362 0.000 1.076 113 F CA -0.916 56.867 58.000 -0.362 0.000 0.937 113 F CB 1.988 40.605 39.000 -0.639 0.000 1.282 113 F HN 0.202 nan 8.300 nan 0.000 0.460 114 L N 3.338 124.530 121.223 -0.051 0.000 2.455 114 L HA 0.139 4.479 4.340 0.001 0.000 0.272 114 L C 0.068 176.857 176.870 -0.135 0.000 1.174 114 L CA -0.265 54.498 54.840 -0.128 0.000 0.869 114 L CB 0.125 42.192 42.059 0.013 0.000 1.130 114 L HN 0.512 nan 8.230 nan 0.000 0.474 115 H N 3.035 122.188 119.070 0.139 0.000 3.014 115 H HA 0.119 4.675 4.556 0.001 0.000 0.266 115 H C 0.495 175.877 175.328 0.090 0.000 1.455 115 H CA -0.214 55.907 56.048 0.120 0.000 1.402 115 H CB 0.485 30.302 29.762 0.092 0.000 1.626 115 H HN 0.603 nan 8.280 nan 0.000 0.520 116 S N 1.382 117.172 115.700 0.150 0.000 2.503 116 S HA 0.212 4.682 4.470 0.001 0.000 0.217 116 S C 1.402 176.048 174.600 0.076 0.000 0.999 116 S CA 0.274 58.536 58.200 0.103 0.000 0.914 116 S CB 0.590 63.844 63.200 0.090 0.000 0.782 116 S HN 1.009 nan 8.310 nan 0.000 0.520 117 G N 1.474 110.316 108.800 0.070 0.000 2.660 117 G HA2 -0.208 3.752 3.960 0.001 0.000 0.215 117 G HA3 -0.208 3.752 3.960 0.001 0.000 0.215 117 G C 0.195 175.092 174.900 -0.006 0.000 1.345 117 G CA -0.013 45.104 45.100 0.027 0.000 0.877 117 G HN 0.650 nan 8.290 nan 0.000 0.549 118 T N -2.207 112.331 114.554 -0.027 0.000 3.252 118 T HA 0.727 5.078 4.350 0.001 0.000 0.286 118 T C 0.916 175.597 174.700 -0.033 0.000 1.013 118 T CA 1.342 63.410 62.100 -0.053 0.000 0.914 118 T CB 0.385 69.198 68.868 -0.091 0.000 1.131 118 T HN 2.233 nan 8.240 nan 0.000 0.529 119 A N 2.556 125.369 122.820 -0.011 0.000 2.531 119 A HA 0.332 4.652 4.320 0.001 0.000 0.236 119 A C 1.765 179.348 177.584 -0.000 0.000 1.062 119 A CA 0.025 52.060 52.037 -0.004 0.000 0.760 119 A CB 0.293 19.297 19.000 0.007 0.000 0.995 119 A HN 0.696 nan 8.150 nan 0.000 0.501 120 K N 1.367 121.767 120.400 -0.000 0.000 2.127 120 K HA -0.224 4.096 4.320 0.001 0.000 0.208 120 K C 1.411 178.021 176.600 0.017 0.000 1.047 120 K CA 2.227 58.518 56.287 0.006 0.000 0.927 120 K CB -0.420 32.084 32.500 0.006 0.000 0.716 120 K HN 0.709 nan 8.250 nan 0.000 0.450 121 S N 1.027 116.739 115.700 0.019 0.000 2.607 121 S HA 0.039 4.510 4.470 0.001 0.000 0.224 121 S C 0.944 175.564 174.600 0.033 0.000 0.969 121 S CA -0.113 58.103 58.200 0.026 0.000 0.927 121 S CB -0.693 62.521 63.200 0.023 0.000 0.772 121 S HN 0.321 nan 8.310 nan 0.000 0.533 122 V N 1.483 121.417 119.914 0.034 0.000 2.572 122 V HA 0.418 4.538 4.120 0.001 0.000 0.291 122 V C 1.492 177.621 176.094 0.058 0.000 1.039 122 V CA 0.107 62.434 62.300 0.044 0.000 1.055 122 V CB 0.317 32.166 31.823 0.043 0.000 0.969 122 V HN 0.462 nan 8.190 nan 0.000 0.482 123 T N 0.673 115.265 114.554 0.063 0.000 2.978 123 T HA 0.062 4.412 4.350 0.001 0.000 0.262 123 T C 0.618 175.376 174.700 0.096 0.000 1.063 123 T CA 0.815 62.959 62.100 0.074 0.000 1.140 123 T CB -0.100 68.804 68.868 0.061 0.000 0.886 123 T HN 0.974 nan 8.240 nan 0.000 0.470 124 C N 1.245 120.606 119.300 0.101 0.000 2.811 124 C HA 0.740 5.200 4.460 0.001 0.000 0.352 124 C C -0.820 174.250 174.990 0.134 0.000 1.098 124 C CA -0.244 58.852 59.018 0.131 0.000 1.295 124 C CB 0.906 28.732 27.740 0.144 0.000 1.758 124 C HN 0.594 nan 8.230 nan 0.000 0.488 125 T N 4.016 118.667 114.554 0.161 0.000 2.993 125 T HA 0.572 4.922 4.350 0.001 0.000 0.312 125 T C -1.846 172.985 174.700 0.219 0.000 1.115 125 T CA -0.219 61.972 62.100 0.152 0.000 1.027 125 T CB 1.258 70.168 68.868 0.071 0.000 1.116 125 T HN 0.771 nan 8.240 nan 0.000 0.464 126 Y N 3.409 123.728 120.300 0.032 0.000 2.360 126 Y HA 0.672 5.222 4.550 0.001 0.000 0.337 126 Y C -0.097 175.792 175.900 -0.020 0.000 1.039 126 Y CA -0.686 57.379 58.100 -0.059 0.000 1.109 126 Y CB 1.750 40.016 38.460 -0.323 0.000 1.201 126 Y HN 0.567 nan 8.280 nan 0.000 0.458 127 S N 7.824 123.130 115.700 -0.658 0.000 2.420 127 S HA 0.377 4.847 4.470 0.001 0.000 0.313 127 S C -2.116 171.931 174.600 -0.922 0.000 1.079 127 S CA -1.665 56.205 58.200 -0.550 0.000 1.104 127 S CB 1.042 64.135 63.200 -0.177 0.000 0.969 127 S HN 0.673 nan 8.310 nan 0.000 0.471 128 P HA 0.012 nan 4.420 nan 0.000 0.217 128 P C 1.349 178.548 177.300 -0.169 0.000 1.150 128 P CA 1.088 64.014 63.100 -0.290 0.000 0.832 128 P CB 0.082 31.765 31.700 -0.030 0.000 0.787 129 A N -0.411 122.320 122.820 -0.147 0.000 1.877 129 A HA -0.124 4.196 4.320 0.001 0.000 0.216 129 A C 1.957 179.503 177.584 -0.063 0.000 1.186 129 A CA 1.503 53.493 52.037 -0.078 0.000 0.620 129 A CB -1.544 17.418 19.000 -0.064 0.000 0.822 129 A HN 0.161 nan 8.150 nan 0.000 0.443 130 L N -1.217 119.954 121.223 -0.087 0.000 2.607 130 L HA 0.133 4.474 4.340 0.001 0.000 0.228 130 L C 0.824 177.661 176.870 -0.054 0.000 1.123 130 L CA 0.310 55.126 54.840 -0.039 0.000 0.890 130 L CB -0.407 41.666 42.059 0.024 0.000 1.103 130 L HN 0.492 nan 8.230 nan 0.000 0.468 131 N N 1.857 120.481 118.700 -0.127 0.000 2.716 131 N HA -0.269 4.472 4.740 0.001 0.000 0.250 131 N C -0.121 175.416 175.510 0.044 0.000 1.033 131 N CA 0.858 53.904 53.050 -0.006 0.000 0.727 131 N CB -0.683 37.883 38.487 0.131 0.000 0.950 131 N HN 0.487 nan 8.380 nan 0.000 0.541 132 K N 0.361 120.678 120.400 -0.138 0.000 2.397 132 K HA 0.440 4.761 4.320 0.001 0.000 0.253 132 K C -0.677 175.884 176.600 -0.066 0.000 0.932 132 K CA -0.941 55.298 56.287 -0.081 0.000 0.795 132 K CB 0.839 33.247 32.500 -0.154 0.000 1.159 132 K HN 0.165 nan 8.250 nan 0.000 0.424 133 M N 4.468 124.062 119.600 -0.010 0.000 2.209 133 M HA 0.420 4.900 4.480 0.001 0.000 0.355 133 M C -1.854 174.346 176.300 -0.168 0.000 1.171 133 M CA -0.065 55.270 55.300 0.060 0.000 1.069 133 M CB 0.472 33.157 32.600 0.141 0.000 1.622 133 M HN 0.440 nan 8.290 nan 0.000 0.459 134 F N 5.338 125.285 119.950 -0.006 0.000 2.449 134 F HA 0.657 5.184 4.527 0.000 0.000 0.342 134 F C -0.092 175.711 175.800 0.004 0.000 1.127 134 F CA -0.649 57.343 58.000 -0.013 0.000 0.975 134 F CB 1.243 40.237 39.000 -0.010 0.000 1.146 134 F HN 0.886 nan 8.300 nan 0.000 0.444 135 C N 1.038 120.403 119.300 0.109 0.000 3.173 135 C HA 0.680 5.141 4.460 0.001 0.000 0.310 135 C C -0.827 174.217 174.990 0.090 0.000 1.306 135 C CA -1.098 57.977 59.018 0.096 0.000 1.426 135 C CB 1.305 29.081 27.740 0.059 0.000 1.800 135 C HN 0.834 nan 8.230 nan 0.000 0.470 136 Q N 0.922 120.785 119.800 0.104 0.000 2.312 136 Q HA 0.461 4.801 4.340 0.001 0.000 0.236 136 Q C -0.275 175.733 176.000 0.014 0.000 0.965 136 Q CA -0.472 55.393 55.803 0.103 0.000 0.894 136 Q CB 1.452 30.259 28.738 0.115 0.000 1.225 136 Q HN 0.773 nan 8.270 nan 0.000 0.478 137 L N 1.081 122.222 121.223 -0.136 0.000 2.453 137 L HA 0.188 4.528 4.340 0.001 0.000 0.272 137 L C 0.414 177.213 176.870 -0.118 0.000 1.182 137 L CA 0.833 55.494 54.840 -0.298 0.000 0.858 137 L CB 0.239 41.790 42.059 -0.847 0.000 1.120 137 L HN 0.967 nan 8.230 nan 0.000 0.474 138 A N 2.457 125.234 122.820 -0.072 0.000 2.945 138 A HA -0.194 4.126 4.320 0.001 0.000 0.263 138 A C 0.374 177.969 177.584 0.019 0.000 1.293 138 A CA 1.278 53.300 52.037 -0.024 0.000 0.944 138 A CB -1.923 17.050 19.000 -0.046 0.000 1.093 138 A HN 0.630 nan 8.150 nan 0.000 0.786 139 K N 0.705 121.133 120.400 0.047 0.000 2.110 139 K HA 0.493 4.813 4.320 0.001 0.000 0.263 139 K C 0.262 176.913 176.600 0.084 0.000 0.975 139 K CA -0.207 56.114 56.287 0.055 0.000 0.895 139 K CB 0.699 33.237 32.500 0.064 0.000 1.060 139 K HN 0.306 nan 8.250 nan 0.000 0.448 140 T N 1.524 116.101 114.554 0.037 0.000 2.822 140 T HA -0.008 4.343 4.350 0.001 0.000 0.288 140 T C 0.035 174.810 174.700 0.125 0.000 0.991 140 T CA 0.260 62.374 62.100 0.023 0.000 1.176 140 T CB -0.345 68.438 68.868 -0.142 0.000 0.951 140 T HN 0.408 nan 8.240 nan 0.000 0.526 141 C N 7.899 127.340 119.300 0.235 0.000 2.409 141 C HA 0.351 4.811 4.460 0.001 0.000 0.297 141 C C -2.263 172.937 174.990 0.350 0.000 1.083 141 C CA -1.803 57.407 59.018 0.321 0.000 1.515 141 C CB -0.050 27.983 27.740 0.488 0.000 1.869 141 C HN 0.635 nan 8.230 nan 0.000 0.413 142 P HA 0.221 nan 4.420 nan 0.000 0.271 142 P C -0.560 176.814 177.300 0.123 0.000 1.233 142 P CA 0.349 63.587 63.100 0.232 0.000 0.764 142 P CB 0.653 32.469 31.700 0.193 0.000 0.825 143 V N 5.203 125.151 119.914 0.057 0.000 2.487 143 V HA 0.267 4.387 4.120 0.001 0.000 0.298 143 V C 0.016 176.013 176.094 -0.162 0.000 1.028 143 V CA -0.566 61.676 62.300 -0.096 0.000 0.860 143 V CB 1.724 33.663 31.823 0.192 0.000 0.991 143 V HN 0.436 nan 8.190 nan 0.000 0.427 144 Q N 4.769 124.393 119.800 -0.292 0.000 2.256 144 Q HA 0.674 5.015 4.340 0.001 0.000 0.257 144 Q C -1.194 174.775 176.000 -0.052 0.000 0.936 144 Q CA -0.555 55.159 55.803 -0.149 0.000 0.903 144 Q CB 2.326 31.064 28.738 0.001 0.000 1.263 144 Q HN 0.587 nan 8.270 nan 0.000 0.440 145 L N 2.149 123.350 121.223 -0.037 0.000 2.282 145 L HA 0.474 4.814 4.340 0.001 0.000 0.288 145 L C -1.076 175.802 176.870 0.013 0.000 1.033 145 L CA -0.581 54.332 54.840 0.122 0.000 0.807 145 L CB 0.537 42.791 42.059 0.325 0.000 1.209 145 L HN 0.547 nan 8.230 nan 0.000 0.423 146 W N 3.925 125.185 121.300 -0.067 0.000 2.538 146 W HA 0.613 5.273 4.660 0.001 0.000 0.322 146 W C -0.450 176.088 176.519 0.031 0.000 1.028 146 W CA -0.662 56.663 57.345 -0.034 0.000 1.228 146 W CB 1.938 31.336 29.460 -0.103 0.000 1.356 146 W HN 0.199 nan 8.180 nan 0.000 0.452 147 V N -0.621 119.449 119.914 0.261 0.000 3.074 147 V HA 0.567 4.688 4.120 0.001 0.000 0.314 147 V C -0.007 176.199 176.094 0.187 0.000 1.117 147 V CA -0.793 61.644 62.300 0.228 0.000 1.014 147 V CB 2.611 34.539 31.823 0.174 0.000 1.057 147 V HN 0.517 nan 8.190 nan 0.000 0.438 148 D N 0.624 121.122 120.400 0.165 0.000 2.366 148 D HA 0.197 4.837 4.640 0.001 0.000 0.205 148 D C 0.348 176.720 176.300 0.121 0.000 1.022 148 D CA 0.737 54.815 54.000 0.130 0.000 0.868 148 D CB 0.957 41.817 40.800 0.100 0.000 0.953 148 D HN 0.592 nan 8.370 nan 0.000 0.514 149 S N -0.315 115.479 115.700 0.156 0.000 2.575 149 S HA 0.262 4.733 4.470 0.001 0.000 0.278 149 S C -0.435 174.234 174.600 0.115 0.000 1.139 149 S CA -0.672 57.627 58.200 0.165 0.000 0.954 149 S CB 2.466 65.811 63.200 0.242 0.000 1.054 149 S HN -0.148 nan 8.310 nan 0.000 0.483 150 T N 5.856 120.438 114.554 0.047 0.000 2.765 150 T HA 0.175 4.525 4.350 0.001 0.000 0.284 150 T C -1.904 172.645 174.700 -0.251 0.000 0.946 150 T CA -0.441 61.640 62.100 -0.032 0.000 1.185 150 T CB -0.343 68.536 68.868 0.019 0.000 0.887 150 T HN 0.367 nan 8.240 nan 0.000 0.532 151 P HA 0.223 nan 4.420 nan 0.000 0.272 151 P C -2.691 174.312 177.300 -0.494 0.000 1.230 151 P CA -1.653 60.786 63.100 -1.101 0.000 0.788 151 P CB -0.309 30.633 31.700 -1.264 0.000 0.949 152 P HA 0.109 nan 4.420 nan 0.000 0.265 152 P C -2.296 174.947 177.300 -0.095 0.000 1.187 152 P CA -0.368 62.643 63.100 -0.147 0.000 0.766 152 P CB -1.135 30.516 31.700 -0.081 0.000 0.820 153 P HA 0.144 nan 4.420 nan 0.000 0.268 153 P C 0.885 178.173 177.300 -0.020 0.000 1.204 153 P CA 1.021 64.112 63.100 -0.015 0.000 0.768 153 P CB 0.329 32.020 31.700 -0.015 0.000 0.842 154 G N 1.205 109.999 108.800 -0.011 0.000 2.184 154 G HA2 -0.181 3.780 3.960 0.001 0.000 0.206 154 G HA3 -0.181 3.780 3.960 0.001 0.000 0.206 154 G C 0.362 175.248 174.900 -0.023 0.000 0.995 154 G CA -0.270 44.820 45.100 -0.017 0.000 0.651 154 G HN 0.567 nan 8.290 nan 0.000 0.511 155 T N 2.361 116.897 114.554 -0.031 0.000 2.926 155 T HA 0.540 4.890 4.350 0.001 0.000 0.307 155 T C 0.669 175.364 174.700 -0.009 0.000 1.059 155 T CA 0.244 62.302 62.100 -0.071 0.000 1.122 155 T CB 0.757 69.502 68.868 -0.206 0.000 0.972 155 T HN 0.453 nan 8.240 nan 0.000 0.545 156 R N 1.023 121.501 120.500 -0.037 0.000 2.892 156 R HA 0.728 5.068 4.340 0.001 0.000 0.265 156 R C -1.449 174.837 176.300 -0.022 0.000 1.025 156 R CA -0.979 55.114 56.100 -0.011 0.000 0.982 156 R CB 1.736 32.022 30.300 -0.023 0.000 1.185 156 R HN 0.326 nan 8.270 nan 0.000 0.484 157 V N 1.837 121.758 119.914 0.011 0.000 2.407 157 V HA 0.409 4.530 4.120 0.001 0.000 0.291 157 V C -0.165 175.964 176.094 0.057 0.000 1.018 157 V CA -0.778 61.541 62.300 0.032 0.000 0.842 157 V CB 1.527 33.412 31.823 0.103 0.000 0.996 157 V HN 0.601 nan 8.190 nan 0.000 0.426 158 R N 3.245 123.775 120.500 0.051 0.000 2.532 158 R HA 0.841 5.181 4.340 0.001 0.000 0.295 158 R C -0.538 175.814 176.300 0.085 0.000 0.968 158 R CA -0.339 55.795 56.100 0.057 0.000 0.916 158 R CB 1.728 32.042 30.300 0.023 0.000 1.124 158 R HN 0.811 nan 8.270 nan 0.000 0.463 159 A N 5.170 128.031 122.820 0.068 0.000 2.343 159 A HA 0.591 4.912 4.320 0.001 0.000 0.316 159 A C -1.047 176.504 177.584 -0.054 0.000 1.104 159 A CA -0.745 51.276 52.037 -0.028 0.000 0.768 159 A CB 1.399 20.296 19.000 -0.172 0.000 1.213 159 A HN 0.802 nan 8.150 nan 0.000 0.456 160 M N 2.728 122.276 119.600 -0.087 0.000 2.433 160 M HA 0.703 5.183 4.480 0.001 0.000 0.290 160 M C -1.246 174.979 176.300 -0.126 0.000 1.173 160 M CA -0.500 54.751 55.300 -0.082 0.000 0.905 160 M CB 2.046 34.618 32.600 -0.047 0.000 1.692 160 M HN 0.932 nan 8.290 nan 0.000 0.462 161 A N 4.996 127.736 122.820 -0.134 0.000 2.317 161 A HA 0.877 5.197 4.320 0.001 0.000 0.327 161 A C -0.924 176.541 177.584 -0.197 0.000 1.178 161 A CA -0.751 51.185 52.037 -0.170 0.000 0.817 161 A CB 0.679 19.585 19.000 -0.157 0.000 1.189 161 A HN 0.947 nan 8.150 nan 0.000 0.489 162 I N -1.853 118.593 120.570 -0.207 0.000 2.969 162 I HA 0.639 4.810 4.170 0.001 0.000 0.307 162 I C -1.275 174.713 176.117 -0.216 0.000 1.149 162 I CA -1.160 60.029 61.300 -0.185 0.000 1.008 162 I CB 1.673 39.631 38.000 -0.070 0.000 1.232 162 I HN 0.596 nan 8.210 nan 0.000 0.435 163 Y N 2.026 122.313 120.300 -0.022 0.000 2.346 163 Y HA 0.217 4.768 4.550 0.000 0.000 0.330 163 Y C 1.481 177.370 175.900 -0.018 0.000 1.178 163 Y CA 0.039 58.123 58.100 -0.026 0.000 1.331 163 Y CB 1.328 39.786 38.460 -0.004 0.000 1.253 163 Y HN 0.630 nan 8.280 nan 0.000 0.529 164 K N 1.260 121.747 120.400 0.146 0.000 2.116 164 K HA -0.097 4.223 4.320 0.001 0.000 0.203 164 K C -0.275 176.377 176.600 0.086 0.000 1.052 164 K CA 0.798 57.130 56.287 0.074 0.000 0.952 164 K CB 0.192 32.713 32.500 0.035 0.000 0.729 164 K HN 0.695 nan 8.250 nan 0.000 0.446 165 Q N 0.478 120.343 119.800 0.108 0.000 2.288 165 Q HA 0.034 4.375 4.340 0.001 0.000 0.258 165 Q C 0.866 176.946 176.000 0.134 0.000 0.957 165 Q CA -0.047 55.824 55.803 0.113 0.000 0.919 165 Q CB 1.704 30.525 28.738 0.137 0.000 1.185 165 Q HN 0.200 nan 8.270 nan 0.000 0.408 166 S N 2.238 117.989 115.700 0.085 0.000 2.440 166 S HA -0.344 4.127 4.470 0.001 0.000 0.240 166 S C 1.248 175.877 174.600 0.048 0.000 1.014 166 S CA 1.557 59.794 58.200 0.062 0.000 0.980 166 S CB -0.241 62.981 63.200 0.036 0.000 0.775 166 S HN 0.702 nan 8.310 nan 0.000 0.499 167 Q N 1.029 120.862 119.800 0.056 0.000 2.030 167 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 167 Q C 1.253 177.144 176.000 -0.183 0.000 0.986 167 Q CA 1.899 57.660 55.803 -0.071 0.000 0.843 167 Q CB -0.537 28.160 28.738 -0.069 0.000 0.904 167 Q HN 0.834 nan 8.270 nan 0.000 0.420 168 H N -1.164 117.867 119.070 -0.065 0.000 2.542 168 H HA 0.267 4.824 4.556 0.001 0.000 0.283 168 H C 1.088 176.434 175.328 0.029 0.000 1.059 168 H CA -0.143 55.840 56.048 -0.108 0.000 1.162 168 H CB 0.077 29.614 29.762 -0.376 0.000 1.539 168 H HN 0.161 nan 8.280 nan 0.000 0.543 169 M N 0.855 120.560 119.600 0.174 0.000 2.267 169 M HA -0.155 4.325 4.480 0.001 0.000 0.263 169 M C 1.639 178.023 176.300 0.139 0.000 1.063 169 M CA 1.764 57.164 55.300 0.167 0.000 1.090 169 M CB 0.085 32.746 32.600 0.102 0.000 1.392 169 M HN 0.406 nan 8.290 nan 0.000 0.422 170 T N -2.686 111.929 114.554 0.101 0.000 3.113 170 T HA 0.039 4.389 4.350 0.001 0.000 0.256 170 T C 0.586 175.349 174.700 0.104 0.000 1.131 170 T CA -0.025 62.124 62.100 0.082 0.000 1.074 170 T CB -0.292 68.605 68.868 0.049 0.000 0.944 170 T HN 0.479 nan 8.240 nan 0.000 0.516 171 E N 1.387 121.680 120.200 0.156 0.000 2.289 171 E HA 0.370 4.720 4.350 0.001 0.000 0.278 171 E C -0.790 175.944 176.600 0.224 0.000 1.032 171 E CA -0.608 55.899 56.400 0.179 0.000 0.854 171 E CB 1.102 30.907 29.700 0.176 0.000 1.046 171 E HN 0.092 nan 8.360 nan 0.000 0.409 172 V N 4.888 124.867 119.914 0.108 0.000 2.572 172 V HA 0.022 4.142 4.120 0.001 0.000 0.291 172 V C 0.098 176.177 176.094 -0.027 0.000 1.039 172 V CA -0.430 61.865 62.300 -0.008 0.000 1.055 172 V CB 1.232 32.995 31.823 -0.100 0.000 0.969 172 V HN 0.470 nan 8.190 nan 0.000 0.482 173 V N 7.519 127.327 119.914 -0.178 0.000 2.455 173 V HA 0.469 4.589 4.120 0.001 0.000 0.273 173 V C 0.430 176.432 176.094 -0.153 0.000 1.045 173 V CA -0.156 61.994 62.300 -0.250 0.000 0.976 173 V CB 0.352 31.892 31.823 -0.470 0.000 0.993 173 V HN 1.075 nan 8.190 nan 0.000 0.475 174 R N 3.947 124.430 120.500 -0.027 0.000 2.810 174 R HA 0.692 5.032 4.340 0.001 0.000 0.266 174 R C -0.856 175.508 176.300 0.106 0.000 1.061 174 R CA -1.256 54.886 56.100 0.071 0.000 0.943 174 R CB 1.676 32.039 30.300 0.104 0.000 1.237 174 R HN 0.430 nan 8.270 nan 0.000 0.459 175 R N 0.319 120.898 120.500 0.133 0.000 2.539 175 R HA 0.236 4.576 4.340 0.001 0.000 0.275 175 R C 0.357 176.743 176.300 0.143 0.000 1.077 175 R CA -0.342 55.838 56.100 0.134 0.000 1.097 175 R CB 0.481 30.852 30.300 0.119 0.000 1.018 175 R HN 0.774 nan 8.270 nan 0.000 0.483 176 C N 1.269 120.673 119.300 0.173 0.000 2.705 176 C HA 0.190 4.651 4.460 0.001 0.000 0.382 176 C C -1.122 173.941 174.990 0.121 0.000 1.322 176 C CA -1.500 57.607 59.018 0.149 0.000 2.290 176 C CB 0.417 28.261 27.740 0.173 0.000 2.650 176 C HN 0.625 nan 8.230 nan 0.000 0.695 177 P HA -0.186 nan 4.420 nan 0.000 0.216 177 P C 1.492 178.843 177.300 0.084 0.000 1.150 177 P CA 2.327 65.476 63.100 0.082 0.000 0.843 177 P CB -0.290 31.453 31.700 0.072 0.000 0.787 178 H N -1.141 117.928 119.070 -0.002 0.000 2.321 178 H HA -0.143 4.413 4.556 0.000 0.000 0.300 178 H C 1.905 177.207 175.328 -0.043 0.000 1.087 178 H CA 1.986 57.999 56.048 -0.057 0.000 1.319 178 H CB -0.962 28.713 29.762 -0.145 0.000 1.379 178 H HN 0.251 nan 8.280 nan 0.000 0.501 179 H N -0.583 118.306 119.070 -0.302 0.000 2.395 179 H HA -0.035 4.521 4.556 0.001 0.000 0.299 179 H C 2.222 177.451 175.328 -0.165 0.000 1.070 179 H CA 0.967 56.820 56.048 -0.326 0.000 1.356 179 H CB 0.176 29.864 29.762 -0.122 0.000 1.401 179 H HN 0.550 nan 8.280 nan 0.000 0.524 180 E N 0.789 121.016 120.200 0.044 0.000 2.267 180 E HA -0.216 4.134 4.350 0.001 0.000 0.197 180 E C 1.835 178.433 176.600 -0.003 0.000 0.998 180 E CA 0.721 57.138 56.400 0.029 0.000 0.830 180 E CB 0.181 29.912 29.700 0.051 0.000 0.751 180 E HN 0.198 nan 8.360 nan 0.000 0.491 181 R N -0.078 120.406 120.500 -0.026 0.000 2.173 181 R HA 0.119 4.460 4.340 0.001 0.000 0.208 181 R C 0.524 176.804 176.300 -0.033 0.000 1.035 181 R CA 0.220 56.310 56.100 -0.017 0.000 1.004 181 R CB -0.423 29.885 30.300 0.014 0.000 0.917 181 R HN 0.142 nan 8.270 nan 0.000 0.462 182 C N 0.467 119.715 119.300 -0.087 0.000 2.692 182 C HA 0.007 4.467 4.460 0.001 0.000 0.409 182 C C 1.055 176.034 174.990 -0.017 0.000 1.284 182 C CA 0.122 59.107 59.018 -0.055 0.000 1.909 182 C CB 0.352 28.058 27.740 -0.056 0.000 2.713 182 C HN 0.375 nan 8.230 nan 0.000 0.649 183 S N 1.691 117.391 115.700 0.001 0.000 3.266 183 S HA 0.090 4.560 4.470 0.001 0.000 0.209 183 S C 0.454 175.054 174.600 -0.001 0.000 1.409 183 S CA -0.141 58.059 58.200 -0.001 0.000 1.179 183 S CB -0.562 62.643 63.200 0.008 0.000 1.218 183 S HN 0.868 nan 8.310 nan 0.000 0.514 184 D N -0.131 120.263 120.400 -0.010 0.000 2.643 184 D HA 0.116 4.756 4.640 0.001 0.000 0.244 184 D C 0.264 176.544 176.300 -0.033 0.000 1.257 184 D CA -0.285 53.707 54.000 -0.014 0.000 0.831 184 D CB -0.007 40.785 40.800 -0.012 0.000 1.043 184 D HN 0.155 nan 8.370 nan 0.000 0.488 185 S N 0.683 116.361 115.700 -0.038 0.000 2.565 185 S HA 0.165 4.636 4.470 0.001 0.000 0.276 185 S C 0.623 175.196 174.600 -0.046 0.000 1.326 185 S CA -0.475 57.691 58.200 -0.056 0.000 1.045 185 S CB 0.793 63.957 63.200 -0.059 0.000 0.918 185 S HN 0.329 nan 8.310 nan 0.000 0.505 186 D N 2.256 122.623 120.400 -0.056 0.000 2.424 186 D HA 0.184 4.825 4.640 0.001 0.000 0.220 186 D C 1.196 177.475 176.300 -0.036 0.000 1.150 186 D CA 0.446 54.426 54.000 -0.034 0.000 0.831 186 D CB -0.505 40.283 40.800 -0.020 0.000 0.981 186 D HN 0.894 nan 8.370 nan 0.000 0.500 187 G N 0.772 109.541 108.800 -0.053 0.000 2.189 187 G HA2 -0.342 3.618 3.960 0.001 0.000 0.267 187 G HA3 -0.342 3.618 3.960 0.001 0.000 0.267 187 G C 0.832 175.698 174.900 -0.057 0.000 0.975 187 G CA 0.827 45.898 45.100 -0.049 0.000 0.644 187 G HN 0.458 nan 8.290 nan 0.000 0.537 188 L N -0.601 120.580 121.223 -0.071 0.000 2.600 188 L HA 0.567 4.908 4.340 0.001 0.000 0.213 188 L C 1.835 178.555 176.870 -0.250 0.000 1.045 188 L CA 0.581 55.390 54.840 -0.051 0.000 0.863 188 L CB -0.153 41.956 42.059 0.084 0.000 1.189 188 L HN 0.367 nan 8.230 nan 0.000 0.484 189 A N 0.885 123.421 122.820 -0.474 0.000 2.340 189 A HA 0.495 4.815 4.320 0.001 0.000 0.268 189 A C -2.348 174.812 177.584 -0.706 0.000 1.100 189 A CA -1.032 50.359 52.037 -1.078 0.000 0.803 189 A CB -0.340 18.122 19.000 -0.897 0.000 1.043 189 A HN -0.057 nan 8.150 nan 0.000 0.488 190 P HA 0.160 nan 4.420 nan 0.000 0.271 190 P C -1.835 175.267 177.300 -0.330 0.000 1.220 190 P CA -1.131 61.642 63.100 -0.545 0.000 0.768 190 P CB 0.459 31.696 31.700 -0.772 0.000 0.848 191 P HA -0.187 nan 4.420 nan 0.000 0.222 191 P C 0.720 178.003 177.300 -0.027 0.000 1.142 191 P CA 1.552 64.594 63.100 -0.095 0.000 0.788 191 P CB 0.236 31.897 31.700 -0.064 0.000 0.767 192 Q N -1.780 118.021 119.800 0.001 0.000 2.402 192 Q HA 0.026 4.366 4.340 0.001 0.000 0.206 192 Q C 0.693 176.792 176.000 0.164 0.000 0.919 192 Q CA -0.005 55.860 55.803 0.103 0.000 0.923 192 Q CB -0.100 28.734 28.738 0.161 0.000 1.048 192 Q HN 0.572 nan 8.270 nan 0.000 0.515 193 H N 1.077 120.070 119.070 -0.129 0.000 2.899 193 H HA -0.039 4.517 4.556 0.001 0.000 0.303 193 H C 0.977 176.306 175.328 0.001 0.000 1.042 193 H CA -0.518 55.498 56.048 -0.054 0.000 1.479 193 H CB 1.360 31.039 29.762 -0.139 0.000 1.493 193 H HN 0.113 nan 8.280 nan 0.000 0.534 194 L N 5.551 126.835 121.223 0.102 0.000 1.994 194 L HA -0.028 4.312 4.340 0.001 0.000 0.208 194 L C 0.564 177.417 176.870 -0.028 0.000 1.071 194 L CA 1.721 56.584 54.840 0.038 0.000 0.745 194 L CB 0.027 42.102 42.059 0.026 0.000 0.892 194 L HN 0.475 nan 8.230 nan 0.000 0.431 195 I N 0.718 121.260 120.570 -0.047 0.000 2.353 195 I HA 0.309 4.479 4.170 0.001 0.000 0.293 195 I C 0.052 176.243 176.117 0.123 0.000 0.992 195 I CA -0.379 60.835 61.300 -0.143 0.000 1.268 195 I CB 0.956 38.815 38.000 -0.236 0.000 1.387 195 I HN 0.140 nan 8.210 nan 0.000 0.478 196 R N 4.167 124.729 120.500 0.103 0.000 2.888 196 R HA 0.803 5.144 4.340 0.001 0.000 0.266 196 R C -1.440 174.990 176.300 0.217 0.000 1.020 196 R CA -1.016 55.241 56.100 0.262 0.000 0.963 196 R CB 2.740 33.133 30.300 0.155 0.000 1.197 196 R HN 0.304 nan 8.270 nan 0.000 0.481 197 V N 1.698 121.715 119.914 0.172 0.000 2.540 197 V HA 0.253 4.373 4.120 0.001 0.000 0.302 197 V C -0.380 175.735 176.094 0.035 0.000 1.035 197 V CA -0.740 61.568 62.300 0.014 0.000 0.873 197 V CB 1.678 33.432 31.823 -0.114 0.000 0.992 197 V HN 0.822 nan 8.190 nan 0.000 0.428 198 E N 2.660 122.875 120.200 0.026 0.000 2.212 198 E HA 0.709 5.059 4.350 0.001 0.000 0.270 198 E C 0.704 177.325 176.600 0.035 0.000 0.956 198 E CA -0.351 56.072 56.400 0.037 0.000 0.825 198 E CB 1.715 31.436 29.700 0.035 0.000 1.167 198 E HN 0.994 nan 8.360 nan 0.000 0.400 199 G N 1.775 110.590 108.800 0.024 0.000 2.160 199 G HA2 -0.279 3.682 3.960 0.001 0.000 0.251 199 G HA3 -0.279 3.682 3.960 0.001 0.000 0.251 199 G C -0.359 174.533 174.900 -0.014 0.000 1.008 199 G CA 0.324 45.436 45.100 0.020 0.000 0.724 199 G HN 0.602 nan 8.290 nan 0.000 0.514 200 N N 0.027 118.711 118.700 -0.026 0.000 2.581 200 N HA 0.301 5.041 4.740 0.001 0.000 0.279 200 N C 1.099 176.588 175.510 -0.036 0.000 1.124 200 N CA -0.778 52.241 53.050 -0.051 0.000 0.833 200 N CB 0.692 39.125 38.487 -0.089 0.000 1.338 200 N HN -0.083 nan 8.380 nan 0.000 0.533 201 L N 2.569 123.774 121.223 -0.030 0.000 2.633 201 L HA 0.046 4.387 4.340 0.001 0.000 0.235 201 L C 1.403 178.258 176.870 -0.025 0.000 1.163 201 L CA 0.978 55.806 54.840 -0.019 0.000 0.859 201 L CB -0.321 41.727 42.059 -0.018 0.000 0.973 201 L HN 0.425 nan 8.230 nan 0.000 0.451 202 R N -1.514 118.960 120.500 -0.043 0.000 2.334 202 R HA 0.116 4.456 4.340 0.001 0.000 0.216 202 R C 0.613 176.873 176.300 -0.066 0.000 0.905 202 R CA -0.260 55.810 56.100 -0.049 0.000 1.064 202 R CB 0.385 30.651 30.300 -0.057 0.000 1.046 202 R HN 0.003 nan 8.270 nan 0.000 0.508 203 V N 1.988 121.856 119.914 -0.077 0.000 2.788 203 V HA -0.064 4.057 4.120 0.001 0.000 0.307 203 V C 0.030 176.028 176.094 -0.161 0.000 1.069 203 V CA 0.568 62.778 62.300 -0.150 0.000 1.173 203 V CB 1.004 32.733 31.823 -0.157 0.000 0.925 203 V HN 0.272 nan 8.190 nan 0.000 0.492 204 E N 4.790 124.828 120.200 -0.269 0.000 2.272 204 E HA 0.449 4.799 4.350 0.001 0.000 0.269 204 E C -1.969 174.428 176.600 -0.339 0.000 0.877 204 E CA -0.684 55.607 56.400 -0.181 0.000 0.755 204 E CB 1.688 31.334 29.700 -0.092 0.000 1.192 204 E HN 0.699 nan 8.360 nan 0.000 0.422 205 Y N 2.511 122.800 120.300 -0.018 0.000 2.429 205 Y HA 0.515 5.066 4.550 0.001 0.000 0.342 205 Y C -0.481 175.442 175.900 0.038 0.000 1.004 205 Y CA -0.948 57.149 58.100 -0.004 0.000 1.075 205 Y CB 1.784 40.129 38.460 -0.191 0.000 1.214 205 Y HN 0.429 nan 8.280 nan 0.000 0.455 206 L N 3.143 124.546 121.223 0.299 0.000 2.410 206 L HA 0.577 4.917 4.340 0.001 0.000 0.270 206 L C -1.569 175.471 176.870 0.284 0.000 0.983 206 L CA -0.537 54.433 54.840 0.218 0.000 0.822 206 L CB 1.688 43.823 42.059 0.127 0.000 1.285 206 L HN 0.507 nan 8.230 nan 0.000 0.409 207 D N 3.882 124.419 120.400 0.228 0.000 2.473 207 D HA 0.167 4.807 4.640 0.001 0.000 0.226 207 D C -0.620 175.783 176.300 0.171 0.000 1.089 207 D CA -0.029 54.133 54.000 0.271 0.000 0.883 207 D CB 0.862 41.806 40.800 0.240 0.000 1.029 207 D HN 0.556 nan 8.370 nan 0.000 0.517 208 D N 1.457 121.935 120.400 0.130 0.000 2.583 208 D HA -0.101 4.539 4.640 0.001 0.000 0.232 208 D C 1.507 177.774 176.300 -0.054 0.000 1.128 208 D CA 0.209 54.221 54.000 0.020 0.000 0.859 208 D CB 1.051 41.837 40.800 -0.023 0.000 1.169 208 D HN 0.440 nan 8.370 nan 0.000 0.481 209 R N 3.255 123.708 120.500 -0.078 0.000 2.148 209 R HA -0.095 4.245 4.340 0.001 0.000 0.227 209 R C 0.796 176.898 176.300 -0.330 0.000 1.103 209 R CA 0.838 56.867 56.100 -0.118 0.000 0.983 209 R CB 0.018 30.284 30.300 -0.058 0.000 0.874 209 R HN 0.333 nan 8.270 nan 0.000 0.451 210 N N 0.420 118.891 118.700 -0.382 0.000 2.591 210 N HA -0.058 4.682 4.740 0.001 0.000 0.200 210 N C 1.707 176.762 175.510 -0.758 0.000 1.040 210 N CA 1.786 54.535 53.050 -0.502 0.000 0.911 210 N CB -0.101 38.241 38.487 -0.241 0.000 1.259 210 N HN 0.381 nan 8.380 nan 0.000 0.438 211 T N -1.925 112.357 114.554 -0.455 0.000 3.067 211 T HA 0.094 4.444 4.350 0.001 0.000 0.261 211 T C 0.571 175.194 174.700 -0.128 0.000 1.110 211 T CA 0.284 62.231 62.100 -0.256 0.000 1.113 211 T CB -0.258 68.559 68.868 -0.085 0.000 0.917 211 T HN 0.139 nan 8.240 nan 0.000 0.499 212 F N -0.168 119.793 119.950 0.019 0.000 2.619 212 F HA -0.184 4.344 4.527 0.001 0.000 0.425 212 F C 0.739 176.529 175.800 -0.018 0.000 0.575 212 F CA 0.005 58.019 58.000 0.024 0.000 1.289 212 F CB -2.050 36.953 39.000 0.005 0.000 1.859 212 F HN 0.205 nan 8.300 nan 0.000 0.280 213 R N 0.548 121.096 120.500 0.079 0.000 2.694 213 R HA 0.364 4.704 4.340 0.001 0.000 0.268 213 R C 0.153 176.491 176.300 0.063 0.000 1.061 213 R CA 0.016 56.099 56.100 -0.028 0.000 1.133 213 R CB 0.280 30.564 30.300 -0.027 0.000 1.020 213 R HN 0.379 nan 8.270 nan 0.000 0.475 214 H N -0.389 118.614 119.070 -0.112 0.000 2.472 214 H HA 0.386 4.942 4.556 0.001 0.000 0.335 214 H C -0.152 175.074 175.328 -0.171 0.000 1.136 214 H CA -0.715 55.166 56.048 -0.278 0.000 1.264 214 H CB 1.696 31.005 29.762 -0.755 0.000 1.486 214 H HN 0.666 nan 8.280 nan 0.000 0.517 215 S N 1.119 116.875 115.700 0.093 0.000 2.567 215 S HA 0.406 4.877 4.470 0.001 0.000 0.270 215 S C -1.533 173.185 174.600 0.196 0.000 1.152 215 S CA -0.950 57.314 58.200 0.107 0.000 0.835 215 S CB 1.706 64.943 63.200 0.060 0.000 1.115 215 S HN 0.460 nan 8.310 nan 0.000 0.459 216 V N 1.575 121.541 119.914 0.088 0.000 2.531 216 V HA 0.889 5.009 4.120 0.001 0.000 0.301 216 V C -0.935 175.112 176.094 -0.079 0.000 1.034 216 V CA -0.392 61.844 62.300 -0.106 0.000 0.865 216 V CB 1.290 33.043 31.823 -0.117 0.000 0.995 216 V HN 1.264 nan 8.190 nan 0.000 0.424 217 V N 7.489 127.309 119.914 -0.156 0.000 2.823 217 V HA 0.928 5.049 4.120 0.001 0.000 0.312 217 V C -0.852 175.174 176.094 -0.113 0.000 1.072 217 V CA 0.235 62.488 62.300 -0.078 0.000 0.937 217 V CB 2.294 34.088 31.823 -0.048 0.000 1.013 217 V HN 1.440 nan 8.190 nan 0.000 0.430 218 V N 3.079 122.952 119.914 -0.067 0.000 3.049 218 V HA 0.776 4.896 4.120 0.001 0.000 0.309 218 V C -2.977 173.087 176.094 -0.050 0.000 1.148 218 V CA -2.632 59.619 62.300 -0.083 0.000 0.990 218 V CB 1.794 33.550 31.823 -0.112 0.000 1.039 218 V HN 0.744 nan 8.190 nan 0.000 0.430 219 P HA 0.175 nan 4.420 nan 0.000 0.268 219 P C -1.260 176.021 177.300 -0.032 0.000 1.205 219 P CA 0.286 63.364 63.100 -0.036 0.000 0.771 219 P CB 0.017 31.684 31.700 -0.056 0.000 0.858 220 Y N 3.213 123.453 120.300 -0.101 0.000 2.377 220 Y HA 0.230 4.781 4.550 0.001 0.000 0.330 220 Y C 0.076 175.910 175.900 -0.110 0.000 1.108 220 Y CA 0.322 58.356 58.100 -0.110 0.000 1.308 220 Y CB 0.545 38.926 38.460 -0.132 0.000 1.216 220 Y HN 0.300 nan 8.280 nan 0.000 0.518 221 E N 7.862 127.501 120.200 -0.935 0.000 2.234 221 E HA 0.335 4.685 4.350 0.001 0.000 0.266 221 E C -2.668 173.377 176.600 -0.925 0.000 0.877 221 E CA -2.451 53.527 56.400 -0.702 0.000 0.758 221 E CB 1.659 31.125 29.700 -0.390 0.000 1.170 221 E HN 0.520 nan 8.360 nan 0.000 0.415 222 P HA 0.108 nan 4.420 nan 0.000 0.268 222 P C -2.404 174.721 177.300 -0.293 0.000 1.208 222 P CA -0.847 62.055 63.100 -0.330 0.000 0.777 222 P CB -0.201 31.418 31.700 -0.135 0.000 0.875 223 P HA 0.001 nan 4.420 nan 0.000 0.268 223 P C -0.171 177.021 177.300 -0.179 0.000 1.208 223 P CA 0.342 63.305 63.100 -0.228 0.000 0.777 223 P CB 0.295 31.854 31.700 -0.235 0.000 0.875 224 E N 0.703 120.803 120.200 -0.167 0.000 2.383 224 E HA 0.061 4.411 4.350 0.001 0.000 0.264 224 E C 0.162 176.699 176.600 -0.105 0.000 1.050 224 E CA -0.501 55.823 56.400 -0.126 0.000 0.896 224 E CB 0.515 30.146 29.700 -0.114 0.000 0.982 224 E HN 0.180 nan 8.360 nan 0.000 0.424 225 V N 2.317 122.182 119.914 -0.081 0.000 2.790 225 V HA 0.061 4.181 4.120 0.001 0.000 0.304 225 V C 1.452 177.510 176.094 -0.061 0.000 1.142 225 V CA 2.188 64.450 62.300 -0.064 0.000 1.282 225 V CB -0.028 31.765 31.823 -0.049 0.000 0.877 225 V HN 0.982 nan 8.190 nan 0.000 0.504 226 G N 3.844 112.612 108.800 -0.053 0.000 2.304 226 G HA2 -0.283 3.677 3.960 0.001 0.000 0.252 226 G HA3 -0.283 3.677 3.960 0.001 0.000 0.252 226 G C 0.633 175.498 174.900 -0.059 0.000 1.014 226 G CA 0.699 45.772 45.100 -0.044 0.000 0.619 226 G HN 1.637 nan 8.290 nan 0.000 0.525 227 S N 0.040 115.686 115.700 -0.090 0.000 2.610 227 S HA 0.573 5.043 4.470 0.001 0.000 0.273 227 S C 0.655 175.144 174.600 -0.184 0.000 1.274 227 S CA 0.380 58.499 58.200 -0.134 0.000 1.023 227 S CB 1.261 64.365 63.200 -0.159 0.000 0.962 227 S HN 0.144 nan 8.310 nan 0.000 0.523 228 D N 0.754 120.986 120.400 -0.281 0.000 2.407 228 D HA 0.218 4.858 4.640 0.001 0.000 0.208 228 D C 0.360 176.190 176.300 -0.783 0.000 1.083 228 D CA 0.281 54.041 54.000 -0.401 0.000 0.844 228 D CB 0.137 40.759 40.800 -0.297 0.000 0.967 228 D HN 0.623 nan 8.370 nan 0.000 0.506 229 C N -1.723 117.088 119.300 -0.815 0.000 3.213 229 C HA 0.812 5.272 4.460 0.001 0.000 0.319 229 C C -0.195 174.497 174.990 -0.497 0.000 1.386 229 C CA -0.731 57.727 59.018 -0.935 0.000 1.494 229 C CB 1.538 28.333 27.740 -1.574 0.000 1.905 229 C HN -0.029 nan 8.230 nan 0.000 0.456 230 T N 1.971 116.295 114.554 -0.384 0.000 2.770 230 T HA 0.565 4.915 4.350 0.001 0.000 0.283 230 T C -0.166 174.382 174.700 -0.253 0.000 0.988 230 T CA 0.128 62.055 62.100 -0.289 0.000 0.957 230 T CB 1.142 69.849 68.868 -0.268 0.000 0.930 230 T HN 0.848 nan 8.240 nan 0.000 0.443 231 T N 4.423 118.811 114.554 -0.277 0.000 2.799 231 T HA 0.567 4.917 4.350 0.001 0.000 0.286 231 T C 0.072 174.533 174.700 -0.399 0.000 0.973 231 T CA -0.422 61.499 62.100 -0.298 0.000 1.035 231 T CB 0.414 69.103 68.868 -0.299 0.000 0.932 231 T HN 0.414 nan 8.240 nan 0.000 0.469 232 I N 3.037 123.387 120.570 -0.368 0.000 2.474 232 I HA 0.280 4.451 4.170 0.001 0.000 0.294 232 I C -0.223 175.612 176.117 -0.471 0.000 1.005 232 I CA -1.005 60.011 61.300 -0.474 0.000 1.113 232 I CB 1.445 39.143 38.000 -0.503 0.000 1.289 232 I HN 0.541 nan 8.210 nan 0.000 0.436 233 H N 6.264 125.152 119.070 -0.303 0.000 2.724 233 H HA 0.287 4.844 4.556 0.001 0.000 0.278 233 H C -0.968 174.252 175.328 -0.180 0.000 1.159 233 H CA -0.365 55.585 56.048 -0.164 0.000 1.254 233 H CB 0.048 29.758 29.762 -0.086 0.000 1.412 233 H HN 0.313 nan 8.280 nan 0.000 0.488 234 Y N 1.675 122.083 120.300 0.180 0.000 2.307 234 Y HA 0.168 4.718 4.550 0.000 0.000 0.324 234 Y C 0.764 176.720 175.900 0.093 0.000 1.238 234 Y CA -0.180 57.978 58.100 0.095 0.000 1.280 234 Y CB 0.864 39.387 38.460 0.104 0.000 1.248 234 Y HN 0.463 nan 8.280 nan 0.000 0.508 235 N N 0.908 119.705 118.700 0.161 0.000 2.258 235 N HA 0.283 5.023 4.740 0.001 0.000 0.299 235 N C -1.919 173.557 175.510 -0.057 0.000 1.047 235 N CA -0.946 52.170 53.050 0.110 0.000 0.814 235 N CB 1.164 39.691 38.487 0.066 0.000 1.413 235 N HN 0.402 nan 8.380 nan 0.000 0.478 236 Y N 1.425 121.751 120.300 0.045 0.000 2.334 236 Y HA 0.308 4.858 4.550 0.000 0.000 0.336 236 Y C 0.830 176.661 175.900 -0.116 0.000 0.960 236 Y CA -0.668 57.423 58.100 -0.015 0.000 1.164 236 Y CB 1.291 39.739 38.460 -0.020 0.000 1.155 236 Y HN 0.362 nan 8.280 nan 0.000 0.478 237 M N 2.679 122.252 119.600 -0.045 0.000 2.551 237 M HA 0.208 4.688 4.480 0.001 0.000 0.252 237 M C -0.510 175.571 176.300 -0.366 0.000 1.219 237 M CA 0.147 55.334 55.300 -0.188 0.000 0.978 237 M CB -0.458 32.064 32.600 -0.130 0.000 1.533 237 M HN 0.561 nan 8.290 nan 0.000 0.474 238 C N 0.004 119.132 119.300 -0.287 0.000 3.006 238 C HA 0.513 4.973 4.460 0.001 0.000 0.359 238 C C -0.891 174.035 174.990 -0.107 0.000 1.103 238 C CA -0.876 58.003 59.018 -0.231 0.000 1.286 238 C CB 0.830 28.582 27.740 0.021 0.000 1.694 238 C HN 0.504 nan 8.230 nan 0.000 0.511 239 Y N 3.002 123.368 120.300 0.110 0.000 2.336 239 Y HA 0.187 4.738 4.550 0.000 0.000 0.331 239 Y C 1.807 177.766 175.900 0.098 0.000 1.211 239 Y CA 0.469 58.636 58.100 0.112 0.000 1.346 239 Y CB 1.159 39.712 38.460 0.154 0.000 1.271 239 Y HN 0.768 nan 8.280 nan 0.000 0.538 240 S N 0.352 116.194 115.700 0.235 0.000 2.442 240 S HA -0.153 4.317 4.470 0.001 0.000 0.236 240 S C 1.477 176.162 174.600 0.140 0.000 1.007 240 S CA 1.382 59.664 58.200 0.136 0.000 0.965 240 S CB -0.288 62.954 63.200 0.070 0.000 0.773 240 S HN 0.731 nan 8.310 nan 0.000 0.504 241 S N -0.445 115.357 115.700 0.170 0.000 2.622 241 S HA 0.239 4.709 4.470 0.001 0.000 0.236 241 S C 0.202 174.878 174.600 0.127 0.000 0.956 241 S CA -0.613 57.654 58.200 0.110 0.000 0.971 241 S CB -0.734 62.499 63.200 0.055 0.000 0.782 241 S HN 0.304 nan 8.310 nan 0.000 0.468 242 C N 3.557 122.972 119.300 0.192 0.000 2.482 242 C HA 0.413 4.874 4.460 0.001 0.000 0.378 242 C C 0.885 175.952 174.990 0.129 0.000 1.284 242 C CA -0.705 58.430 59.018 0.196 0.000 1.826 242 C CB -1.032 26.887 27.740 0.298 0.000 2.473 242 C HN 0.632 nan 8.230 nan 0.000 0.562 243 M N 3.480 123.132 119.600 0.088 0.000 2.238 243 M HA 0.276 4.756 4.480 0.001 0.000 0.350 243 M C 1.402 177.746 176.300 0.074 0.000 1.321 243 M CA 1.294 56.631 55.300 0.061 0.000 1.097 243 M CB 0.028 32.647 32.600 0.031 0.000 1.713 243 M HN 1.037 nan 8.290 nan 0.000 0.455 244 G N 1.909 110.750 108.800 0.068 0.000 2.225 244 G HA2 -0.204 3.756 3.960 0.001 0.000 0.254 244 G HA3 -0.204 3.756 3.960 0.001 0.000 0.254 244 G C 0.324 175.283 174.900 0.098 0.000 0.988 244 G CA 0.033 45.176 45.100 0.072 0.000 0.625 244 G HN 0.979 nan 8.290 nan 0.000 0.527 245 G N -0.737 108.135 108.800 0.121 0.000 3.441 245 G HA2 0.553 4.513 3.960 0.001 0.000 0.195 245 G HA3 0.553 4.513 3.960 0.001 0.000 0.195 245 G C 1.363 176.365 174.900 0.169 0.000 1.633 245 G CA 0.424 45.615 45.100 0.152 0.000 0.895 245 G HN 0.233 nan 8.290 nan 0.000 0.654 246 M N -0.190 119.524 119.600 0.191 0.000 2.229 246 M HA 0.072 4.553 4.480 0.001 0.000 0.264 246 M C 0.517 176.898 176.300 0.135 0.000 1.063 246 M CA 0.545 55.993 55.300 0.247 0.000 1.114 246 M CB -0.156 32.574 32.600 0.216 0.000 1.387 246 M HN 0.419 nan 8.290 nan 0.000 0.420 247 N N 1.900 120.660 118.700 0.101 0.000 2.610 247 N HA -0.188 4.552 4.740 0.001 0.000 0.271 247 N C -0.366 175.157 175.510 0.023 0.000 1.146 247 N CA 0.716 53.797 53.050 0.051 0.000 0.711 247 N CB -0.438 38.062 38.487 0.022 0.000 0.883 247 N HN 0.484 nan 8.380 nan 0.000 0.548 248 R N -1.940 118.585 120.500 0.042 0.000 4.024 248 R HA -0.280 4.060 4.340 0.001 0.000 0.372 248 R C 0.096 176.396 176.300 -0.001 0.000 1.192 248 R CA 1.676 57.790 56.100 0.023 0.000 1.183 248 R CB -1.000 29.306 30.300 0.011 0.000 1.672 248 R HN 0.516 nan 8.270 nan 0.000 0.571 249 R N 1.928 122.422 120.500 -0.009 0.000 2.347 249 R HA 0.136 4.476 4.340 0.001 0.000 0.304 249 R C -1.941 174.393 176.300 0.058 0.000 1.072 249 R CA -1.333 54.737 56.100 -0.050 0.000 0.980 249 R CB 0.490 30.669 30.300 -0.203 0.000 0.986 249 R HN -0.010 nan 8.270 nan 0.000 0.448 250 P HA 0.046 nan 4.420 nan 0.000 0.271 250 P C -0.508 176.823 177.300 0.051 0.000 1.216 250 P CA 0.155 63.261 63.100 0.011 0.000 0.776 250 P CB 0.656 32.346 31.700 -0.016 0.000 0.881 251 I N 0.181 120.729 120.570 -0.037 0.000 3.067 251 I HA 0.728 4.898 4.170 0.001 0.000 0.312 251 I C -1.091 174.947 176.117 -0.133 0.000 1.073 251 I CA -1.592 59.642 61.300 -0.109 0.000 1.016 251 I CB 2.018 39.895 38.000 -0.204 0.000 1.227 251 I HN 0.112 nan 8.210 nan 0.000 0.456 252 L N 1.653 122.779 121.223 -0.161 0.000 2.408 252 L HA 0.632 4.972 4.340 0.001 0.000 0.268 252 L C -0.793 175.918 176.870 -0.266 0.000 0.986 252 L CA 0.172 54.897 54.840 -0.192 0.000 0.820 252 L CB 2.226 44.214 42.059 -0.117 0.000 1.303 252 L HN 0.769 nan 8.230 nan 0.000 0.411 253 T N 6.048 120.321 114.554 -0.469 0.000 2.767 253 T HA 0.615 4.965 4.350 0.001 0.000 0.284 253 T C -0.076 174.355 174.700 -0.449 0.000 0.973 253 T CA -0.022 61.761 62.100 -0.529 0.000 0.996 253 T CB 0.477 68.825 68.868 -0.867 0.000 0.927 253 T HN 0.432 nan 8.240 nan 0.000 0.456 254 I N 4.427 124.864 120.570 -0.221 0.000 2.339 254 I HA 0.386 4.556 4.170 0.001 0.000 0.290 254 I C -0.452 175.661 176.117 -0.007 0.000 0.994 254 I CA -0.904 60.349 61.300 -0.078 0.000 1.191 254 I CB 1.278 39.258 38.000 -0.032 0.000 1.343 254 I HN 0.344 nan 8.210 nan 0.000 0.458 255 I N 5.811 126.451 120.570 0.117 0.000 2.328 255 I HA 0.262 4.432 4.170 0.001 0.000 0.287 255 I C 0.395 176.658 176.117 0.244 0.000 1.012 255 I CA -0.300 61.127 61.300 0.211 0.000 1.195 255 I CB 1.219 39.443 38.000 0.373 0.000 1.350 255 I HN 0.543 nan 8.210 nan 0.000 0.464 256 T N 4.177 118.807 114.554 0.127 0.000 2.855 256 T HA 0.677 5.027 4.350 0.001 0.000 0.281 256 T C -0.572 174.070 174.700 -0.097 0.000 1.007 256 T CA -0.773 61.358 62.100 0.051 0.000 1.009 256 T CB 2.345 71.238 68.868 0.041 0.000 0.983 256 T HN 0.282 nan 8.240 nan 0.000 0.455 257 L N 2.922 123.978 121.223 -0.279 0.000 2.272 257 L HA 0.577 4.917 4.340 0.001 0.000 0.289 257 L C -0.153 176.594 176.870 -0.204 0.000 1.032 257 L CA -0.220 54.368 54.840 -0.419 0.000 0.810 257 L CB 0.795 42.327 42.059 -0.877 0.000 1.205 257 L HN 0.952 nan 8.230 nan 0.000 0.422 258 E N 1.837 121.951 120.200 -0.144 0.000 2.343 258 E HA 0.517 4.868 4.350 0.001 0.000 0.270 258 E C -1.424 175.133 176.600 -0.073 0.000 0.895 258 E CA -1.012 55.344 56.400 -0.073 0.000 0.767 258 E CB 1.573 31.250 29.700 -0.039 0.000 1.248 258 E HN 0.562 nan 8.360 nan 0.000 0.440 259 D N 0.646 121.023 120.400 -0.039 0.000 2.414 259 D HA -0.002 4.638 4.640 0.001 0.000 0.259 259 D C 1.063 177.346 176.300 -0.028 0.000 1.269 259 D CA -0.090 53.888 54.000 -0.036 0.000 1.028 259 D CB 0.399 41.195 40.800 -0.007 0.000 1.093 259 D HN 0.435 nan 8.370 nan 0.000 0.545 260 S N -1.508 114.179 115.700 -0.023 0.000 2.469 260 S HA -0.114 4.356 4.470 0.001 0.000 0.238 260 S C 1.480 176.073 174.600 -0.012 0.000 0.998 260 S CA 0.667 58.857 58.200 -0.018 0.000 0.957 260 S CB -0.496 62.694 63.200 -0.016 0.000 0.764 260 S HN 0.358 nan 8.310 nan 0.000 0.514 261 S N 0.061 115.756 115.700 -0.009 0.000 2.535 261 S HA 0.499 4.969 4.470 0.001 0.000 0.214 261 S C 1.453 176.050 174.600 -0.006 0.000 0.980 261 S CA 0.298 58.495 58.200 -0.006 0.000 0.907 261 S CB 0.390 63.589 63.200 -0.003 0.000 0.790 261 S HN 0.973 nan 8.310 nan 0.000 0.510 262 G N 2.050 110.846 108.800 -0.008 0.000 2.213 262 G HA2 -0.203 3.757 3.960 0.001 0.000 0.226 262 G HA3 -0.203 3.757 3.960 0.001 0.000 0.226 262 G C -0.201 174.698 174.900 -0.003 0.000 0.992 262 G CA -0.604 44.492 45.100 -0.007 0.000 0.632 262 G HN 0.432 nan 8.290 nan 0.000 0.511 263 N N 0.888 119.589 118.700 0.002 0.000 2.454 263 N HA 0.280 5.020 4.740 0.001 0.000 0.260 263 N C 0.431 175.954 175.510 0.023 0.000 1.218 263 N CA -0.066 52.991 53.050 0.012 0.000 0.904 263 N CB 1.485 39.982 38.487 0.017 0.000 1.065 263 N HN 0.413 nan 8.380 nan 0.000 0.462 264 L N 2.490 123.735 121.223 0.037 0.000 2.485 264 L HA 0.000 4.341 4.340 0.001 0.000 0.275 264 L C 0.812 177.765 176.870 0.139 0.000 1.207 264 L CA 0.694 55.579 54.840 0.076 0.000 0.855 264 L CB 0.278 42.386 42.059 0.083 0.000 1.114 264 L HN 0.577 nan 8.230 nan 0.000 0.485 265 L N 3.724 125.019 121.223 0.119 0.000 2.902 265 L HA 0.510 4.850 4.340 0.001 0.000 0.254 265 L C 0.674 177.533 176.870 -0.020 0.000 1.115 265 L CA 0.252 55.150 54.840 0.096 0.000 0.947 265 L CB 0.501 42.575 42.059 0.025 0.000 1.369 265 L HN 0.791 nan 8.230 nan 0.000 0.538 266 G N 0.174 108.978 108.800 0.006 0.000 2.523 266 G HA2 0.556 4.516 3.960 0.001 0.000 0.291 266 G HA3 0.556 4.516 3.960 0.001 0.000 0.291 266 G C -1.972 173.038 174.900 0.183 0.000 1.450 266 G CA -0.480 44.614 45.100 -0.009 0.000 0.790 266 G HN -0.089 nan 8.290 nan 0.000 0.496 267 R N 0.220 120.953 120.500 0.389 0.000 2.634 267 R HA 0.541 4.881 4.340 0.001 0.000 0.263 267 R C -1.913 174.616 176.300 0.381 0.000 1.060 267 R CA -0.759 55.568 56.100 0.378 0.000 0.898 267 R CB 1.932 32.395 30.300 0.273 0.000 1.253 267 R HN 0.642 nan 8.270 nan 0.000 0.461 268 N N -0.135 118.767 118.700 0.338 0.000 3.020 268 N HA 0.425 5.165 4.740 0.001 0.000 0.248 268 N C -2.020 173.630 175.510 0.232 0.000 1.480 268 N CA -0.224 52.971 53.050 0.242 0.000 0.874 268 N CB 2.456 41.035 38.487 0.154 0.000 1.433 268 N HN 0.712 nan 8.380 nan 0.000 0.530 269 S N -0.414 115.432 115.700 0.243 0.000 2.587 269 S HA 0.805 5.275 4.470 0.001 0.000 0.269 269 S C -1.653 173.145 174.600 0.330 0.000 1.154 269 S CA -0.874 57.434 58.200 0.180 0.000 0.824 269 S CB 1.466 64.693 63.200 0.044 0.000 1.118 269 S HN 0.475 nan 8.310 nan 0.000 0.462 270 F N -1.204 118.822 119.950 0.126 0.000 2.641 270 F HA 0.773 5.301 4.527 0.000 0.000 0.308 270 F C -0.590 175.229 175.800 0.031 0.000 1.105 270 F CA -0.988 57.077 58.000 0.108 0.000 0.964 270 F CB 1.006 40.096 39.000 0.150 0.000 1.294 270 F HN 0.852 nan 8.300 nan 0.000 0.442 271 E N 1.298 121.553 120.200 0.092 0.000 2.374 271 E HA 0.634 4.984 4.350 0.001 0.000 0.260 271 E C -1.484 175.079 176.600 -0.061 0.000 1.101 271 E CA -0.593 55.774 56.400 -0.055 0.000 0.907 271 E CB 1.475 31.136 29.700 -0.065 0.000 1.014 271 E HN 0.618 nan 8.360 nan 0.000 0.427 272 V N 3.394 123.197 119.914 -0.184 0.000 2.808 272 V HA 0.414 4.534 4.120 0.001 0.000 0.308 272 V C -0.651 175.246 176.094 -0.328 0.000 1.099 272 V CA -0.800 61.340 62.300 -0.266 0.000 0.920 272 V CB 1.905 33.522 31.823 -0.343 0.000 1.014 272 V HN 0.679 nan 8.190 nan 0.000 0.425 273 R N 3.113 123.359 120.500 -0.423 0.000 2.451 273 R HA 0.700 5.040 4.340 0.001 0.000 0.307 273 R C -1.835 174.349 176.300 -0.193 0.000 0.965 273 R CA -0.387 55.525 56.100 -0.314 0.000 0.865 273 R CB 1.914 31.947 30.300 -0.445 0.000 1.174 273 R HN 0.548 nan 8.270 nan 0.000 0.455 274 V N 5.498 125.355 119.914 -0.096 0.000 2.385 274 V HA 0.346 4.466 4.120 0.001 0.000 0.269 274 V C 0.429 176.639 176.094 0.193 0.000 1.043 274 V CA -0.432 61.858 62.300 -0.017 0.000 0.906 274 V CB 0.317 32.109 31.823 -0.051 0.000 0.995 274 V HN 0.970 nan 8.190 nan 0.000 0.467 275 C N 2.733 122.181 119.300 0.246 0.000 3.340 275 C HA 0.907 5.368 4.460 0.001 0.000 0.333 275 C C 1.497 176.704 174.990 0.361 0.000 1.464 275 C CA -0.107 59.115 59.018 0.340 0.000 1.337 275 C CB 1.326 29.194 27.740 0.213 0.000 1.740 275 C HN 0.833 nan 8.230 nan 0.000 0.450 276 A N -0.508 122.450 122.820 0.231 0.000 1.873 276 A HA 0.148 4.468 4.320 0.001 0.000 0.215 276 A C 1.141 178.805 177.584 0.134 0.000 1.186 276 A CA 1.849 53.988 52.037 0.171 0.000 0.616 276 A CB -0.685 18.335 19.000 0.033 0.000 0.823 276 A HN 1.432 nan 8.150 nan 0.000 0.442 277 C N 0.941 120.305 119.300 0.105 0.000 2.653 277 C HA 0.503 4.963 4.460 0.001 0.000 0.291 277 C C -1.401 173.639 174.990 0.083 0.000 1.064 277 C CA -1.395 57.670 59.018 0.079 0.000 1.469 277 C CB 0.864 28.631 27.740 0.045 0.000 1.861 277 C HN 0.425 nan 8.230 nan 0.000 0.434 278 P HA -0.049 nan 4.420 nan 0.000 0.217 278 P C 1.560 178.846 177.300 -0.023 0.000 1.150 278 P CA 1.983 65.159 63.100 0.127 0.000 0.832 278 P CB 0.155 31.961 31.700 0.177 0.000 0.787 279 G N 0.960 109.748 108.800 -0.020 0.000 2.514 279 G HA2 -0.292 3.669 3.960 0.001 0.000 0.217 279 G HA3 -0.292 3.669 3.960 0.001 0.000 0.217 279 G C 1.934 176.767 174.900 -0.111 0.000 1.198 279 G CA 1.032 46.090 45.100 -0.069 0.000 0.780 279 G HN 0.264 nan 8.290 nan 0.000 0.565 280 R N 0.475 120.937 120.500 -0.065 0.000 2.081 280 R HA -0.101 4.239 4.340 0.001 0.000 0.235 280 R C 2.174 178.415 176.300 -0.098 0.000 1.131 280 R CA 1.956 58.017 56.100 -0.065 0.000 0.960 280 R CB -0.450 29.835 30.300 -0.026 0.000 0.856 280 R HN 0.259 nan 8.270 nan 0.000 0.436 281 D N -0.187 120.163 120.400 -0.082 0.000 2.123 281 D HA -0.196 4.444 4.640 0.001 0.000 0.196 281 D C 1.969 178.072 176.300 -0.329 0.000 0.992 281 D CA 1.356 55.318 54.000 -0.065 0.000 0.833 281 D CB -0.209 40.678 40.800 0.145 0.000 0.954 281 D HN 0.264 nan 8.370 nan 0.000 0.455 282 R N 0.474 120.517 120.500 -0.761 0.000 2.075 282 R HA -0.016 4.324 4.340 0.001 0.000 0.232 282 R C 2.250 178.261 176.300 -0.481 0.000 1.126 282 R CA 0.924 56.340 56.100 -1.140 0.000 0.963 282 R CB 0.008 29.591 30.300 -1.195 0.000 0.858 282 R HN 0.047 nan 8.270 nan 0.000 0.435 283 R N -0.347 119.971 120.500 -0.303 0.000 2.115 283 R HA -0.073 4.268 4.340 0.001 0.000 0.230 283 R C 1.595 177.818 176.300 -0.128 0.000 1.111 283 R CA 1.863 57.858 56.100 -0.176 0.000 0.976 283 R CB -0.079 30.148 30.300 -0.122 0.000 0.870 283 R HN 0.239 nan 8.270 nan 0.000 0.445 284 T N 0.151 114.633 114.554 -0.119 0.000 2.812 284 T HA -0.129 4.221 4.350 0.001 0.000 0.264 284 T C 1.494 176.165 174.700 -0.048 0.000 1.042 284 T CA 1.365 63.426 62.100 -0.065 0.000 1.140 284 T CB -0.068 68.777 68.868 -0.040 0.000 0.870 284 T HN 0.409 nan 8.240 nan 0.000 0.445 285 E N 0.699 120.866 120.200 -0.055 0.000 2.347 285 E HA -0.078 4.272 4.350 0.001 0.000 0.196 285 E C 1.866 178.457 176.600 -0.015 0.000 1.008 285 E CA 0.633 57.036 56.400 0.005 0.000 0.852 285 E CB 0.089 29.857 29.700 0.113 0.000 0.783 285 E HN 0.495 nan 8.360 nan 0.000 0.505 286 E N 0.199 120.358 120.200 -0.069 0.000 2.371 286 E HA -0.106 4.245 4.350 0.001 0.000 0.194 286 E C 1.607 178.180 176.600 -0.046 0.000 1.012 286 E CA 0.145 56.507 56.400 -0.063 0.000 0.860 286 E CB 0.195 29.833 29.700 -0.104 0.000 0.811 286 E HN 0.269 nan 8.360 nan 0.000 0.502 287 E N 1.410 121.584 120.200 -0.043 0.000 2.204 287 E HA -0.146 4.205 4.350 0.001 0.000 0.195 287 E C 0.036 176.624 176.600 -0.020 0.000 0.990 287 E CA 0.660 57.041 56.400 -0.032 0.000 0.821 287 E CB 0.041 29.723 29.700 -0.029 0.000 0.750 287 E HN 0.229 nan 8.360 nan 0.000 0.477 288 N N 2.311 121.002 118.700 -0.014 0.000 2.663 288 N HA 0.065 4.805 4.740 0.001 0.000 0.250 288 N C 0.382 175.888 175.510 -0.008 0.000 1.129 288 N CA -0.049 52.997 53.050 -0.007 0.000 0.995 288 N CB 0.243 38.731 38.487 0.000 0.000 1.324 288 N HN 0.140 nan 8.380 nan 0.000 0.512 289 L N 0.000 121.217 121.223 -0.010 0.000 2.949 289 L HA 0.000 4.340 4.340 0.001 0.000 0.249 289 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 289 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502