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 2qxa_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RFRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCNSSCMGG 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 0.000 174.598 174.600 -0.003 0.000 1.055 96 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 96 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 97 V N 4.040 123.952 119.914 -0.004 0.000 2.733 97 V HA 0.548 4.668 4.120 -0.001 0.000 0.306 97 V C -2.217 173.873 176.094 -0.007 0.000 1.084 97 V CA -1.613 60.687 62.300 0.000 0.000 0.905 97 V CB 1.852 33.682 31.823 0.012 0.000 1.010 97 V HN 0.585 nan 8.190 nan 0.000 0.424 98 P HA 0.239 nan 4.420 nan 0.000 0.269 98 P C -0.178 177.121 177.300 -0.001 0.000 1.215 98 P CA 0.068 63.163 63.100 -0.008 0.000 0.780 98 P CB 0.523 32.217 31.700 -0.011 0.000 0.898 99 S N 0.768 116.470 115.700 0.003 0.000 2.576 99 S HA 0.079 4.549 4.470 -0.001 0.000 0.276 99 S C 0.556 175.170 174.600 0.023 0.000 1.339 99 S CA -0.315 57.890 58.200 0.008 0.000 1.039 99 S CB 0.115 63.315 63.200 0.000 0.000 0.902 99 S HN 0.578 nan 8.310 nan 0.000 0.516 100 Q N 2.479 122.296 119.800 0.027 0.000 2.135 100 Q HA 0.343 4.682 4.340 -0.001 0.000 0.231 100 Q C -0.216 175.818 176.000 0.058 0.000 0.817 100 Q CA -0.501 55.326 55.803 0.040 0.000 1.073 100 Q CB 0.079 28.831 28.738 0.025 0.000 1.176 100 Q HN 0.500 nan 8.270 nan 0.000 0.478 101 K N 1.870 122.303 120.400 0.056 0.000 2.339 101 K HA 0.150 4.469 4.320 -0.001 0.000 0.286 101 K C -0.666 176.007 176.600 0.120 0.000 1.050 101 K CA -0.010 56.318 56.287 0.067 0.000 0.956 101 K CB 0.797 33.319 32.500 0.036 0.000 0.990 101 K HN 0.068 nan 8.250 nan 0.000 0.475 102 T N 3.942 118.572 114.554 0.126 0.000 2.928 102 T HA -0.033 4.317 4.350 -0.001 0.000 0.305 102 T C -0.891 173.957 174.700 0.247 0.000 1.035 102 T CA 0.480 62.677 62.100 0.160 0.000 1.145 102 T CB 0.030 68.965 68.868 0.111 0.000 0.963 102 T HN 0.462 nan 8.240 nan 0.000 0.545 103 Y N 2.299 122.659 120.300 0.099 0.000 2.294 103 Y HA 0.253 4.802 4.550 -0.001 0.000 0.329 103 Y C 0.750 176.741 175.900 0.151 0.000 1.135 103 Y CA -0.906 57.256 58.100 0.104 0.000 1.213 103 Y CB 0.632 39.152 38.460 0.101 0.000 1.141 103 Y HN 0.673 nan 8.280 nan 0.000 0.446 104 Q N 4.005 123.747 119.800 -0.098 0.000 2.224 104 Q HA 0.157 4.497 4.340 -0.001 0.000 0.203 104 Q C 1.273 177.068 176.000 -0.341 0.000 0.970 104 Q CA 1.003 56.733 55.803 -0.122 0.000 0.865 104 Q CB 0.093 28.796 28.738 -0.059 0.000 0.922 104 Q HN 1.041 nan 8.270 nan 0.000 0.445 105 G N 0.740 109.051 108.800 -0.816 0.000 2.692 105 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.248 105 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.248 105 G C 0.599 175.280 174.900 -0.364 0.000 1.340 105 G CA 0.305 44.887 45.100 -0.863 0.000 0.896 105 G HN 0.438 nan 8.290 nan 0.000 0.570 106 S N -1.655 113.822 115.700 -0.371 0.000 2.481 106 S HA 0.024 4.494 4.470 -0.001 0.000 0.231 106 S C 1.607 175.867 174.600 -0.567 0.000 0.996 106 S CA 2.054 59.983 58.200 -0.451 0.000 0.942 106 S CB -0.127 62.749 63.200 -0.539 0.000 0.768 106 S HN 0.723 nan 8.310 nan 0.000 0.520 107 Y N 1.656 121.906 120.300 -0.084 0.000 2.458 107 Y HA 0.460 5.009 4.550 -0.001 0.000 0.256 107 Y C 1.631 177.526 175.900 -0.009 0.000 1.159 107 Y CA -0.795 57.272 58.100 -0.054 0.000 1.261 107 Y CB -0.279 38.122 38.460 -0.097 0.000 1.119 107 Y HN 0.336 nan 8.280 nan 0.000 0.524 108 G N 1.294 110.125 108.800 0.051 0.000 2.333 108 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.296 108 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.296 108 G C -0.228 174.761 174.900 0.148 0.000 1.059 108 G CA -0.192 44.946 45.100 0.063 0.000 1.050 108 G HN 0.295 nan 8.290 nan 0.000 0.508 109 F N 1.589 121.527 119.950 -0.019 0.000 2.506 109 F HA 0.677 5.203 4.527 -0.001 0.000 0.371 109 F C 0.767 176.578 175.800 0.017 0.000 1.078 109 F CA -0.783 57.218 58.000 0.001 0.000 1.195 109 F CB 0.463 39.448 39.000 -0.026 0.000 1.099 109 F HN 0.379 nan 8.300 nan 0.000 0.548 110 R N 5.348 125.598 120.500 -0.417 0.000 2.799 110 R HA 0.665 5.004 4.340 -0.001 0.000 0.270 110 R C -1.553 174.456 176.300 -0.485 0.000 1.010 110 R CA -1.176 54.652 56.100 -0.454 0.000 0.916 110 R CB 2.015 32.192 30.300 -0.204 0.000 1.228 110 R HN 0.589 nan 8.270 nan 0.000 0.469 111 L N 0.174 121.150 121.223 -0.412 0.000 2.334 111 L HA 0.783 5.122 4.340 -0.001 0.000 0.273 111 L C 0.238 176.786 176.870 -0.536 0.000 1.013 111 L CA -0.797 53.789 54.840 -0.424 0.000 0.816 111 L CB 2.177 43.990 42.059 -0.411 0.000 1.278 111 L HN 0.795 nan 8.230 nan 0.000 0.431 112 G N 0.957 109.360 108.800 -0.662 0.000 2.619 112 G HA2 0.783 4.742 3.960 -0.001 0.000 0.296 112 G HA3 0.783 4.742 3.960 -0.001 0.000 0.296 112 G C -1.661 172.649 174.900 -0.982 0.000 1.334 112 G CA -0.319 44.416 45.100 -0.609 0.000 0.934 112 G HN 0.280 nan 8.290 nan 0.000 0.476 113 F N -0.585 119.167 119.950 -0.329 0.000 2.613 113 F HA 0.527 5.054 4.527 -0.000 0.000 0.314 113 F C 0.358 175.944 175.800 -0.356 0.000 1.075 113 F CA -0.986 56.798 58.000 -0.360 0.000 0.945 113 F CB 1.760 40.371 39.000 -0.647 0.000 1.310 113 F HN 0.208 nan 8.300 nan 0.000 0.467 114 L N 1.307 122.492 121.223 -0.063 0.000 2.467 114 L HA 0.150 4.489 4.340 -0.001 0.000 0.270 114 L C -0.282 176.472 176.870 -0.193 0.000 1.205 114 L CA -0.134 54.598 54.840 -0.181 0.000 0.828 114 L CB 0.255 42.302 42.059 -0.020 0.000 1.101 114 L HN 0.647 nan 8.230 nan 0.000 0.479 115 H N 0.145 119.290 119.070 0.125 0.000 2.565 115 H HA 0.151 4.707 4.556 -0.001 0.000 0.231 115 H C 0.618 175.994 175.328 0.081 0.000 1.692 115 H CA -0.358 55.756 56.048 0.110 0.000 1.269 115 H CB 0.385 30.199 29.762 0.086 0.000 1.615 115 H HN 0.531 nan 8.280 nan 0.000 0.554 116 S N 1.254 117.040 115.700 0.143 0.000 2.496 116 S HA 0.136 4.605 4.470 -0.001 0.000 0.224 116 S C 1.485 176.127 174.600 0.070 0.000 0.996 116 S CA 0.331 58.587 58.200 0.094 0.000 0.927 116 S CB 0.203 63.449 63.200 0.077 0.000 0.774 116 S HN 0.982 nan 8.310 nan 0.000 0.524 117 G N 1.459 110.300 108.800 0.069 0.000 2.741 117 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.222 117 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.222 117 G C 0.212 175.109 174.900 -0.004 0.000 1.364 117 G CA -0.048 45.069 45.100 0.028 0.000 0.866 117 G HN 0.681 nan 8.290 nan 0.000 0.555 118 T N -2.146 112.392 114.554 -0.028 0.000 3.228 118 T HA 0.727 5.076 4.350 -0.001 0.000 0.278 118 T C 0.945 175.621 174.700 -0.041 0.000 1.014 118 T CA 1.291 63.357 62.100 -0.056 0.000 0.904 118 T CB 0.366 69.177 68.868 -0.096 0.000 1.110 118 T HN 2.196 nan 8.240 nan 0.000 0.541 119 A N 2.469 125.278 122.820 -0.019 0.000 2.483 119 A HA 0.335 4.655 4.320 -0.001 0.000 0.238 119 A C 1.718 179.295 177.584 -0.012 0.000 1.070 119 A CA -0.150 51.880 52.037 -0.013 0.000 0.770 119 A CB 0.329 19.328 19.000 -0.002 0.000 1.008 119 A HN 0.668 nan 8.150 nan 0.000 0.497 120 K N 0.955 121.348 120.400 -0.011 0.000 2.218 120 K HA -0.194 4.125 4.320 -0.001 0.000 0.205 120 K C 1.538 178.140 176.600 0.003 0.000 1.046 120 K CA 2.061 58.344 56.287 -0.007 0.000 0.933 120 K CB -0.401 32.096 32.500 -0.004 0.000 0.728 120 K HN 0.697 nan 8.250 nan 0.000 0.454 121 S N 1.430 117.134 115.700 0.006 0.000 2.461 121 S HA -0.018 4.452 4.470 -0.001 0.000 0.228 121 S C 1.190 175.801 174.600 0.017 0.000 1.005 121 S CA 0.069 58.277 58.200 0.012 0.000 0.942 121 S CB -0.871 62.337 63.200 0.013 0.000 0.776 121 S HN 0.329 nan 8.310 nan 0.000 0.514 122 V N 1.958 121.882 119.914 0.016 0.000 2.788 122 V HA 0.335 4.455 4.120 -0.001 0.000 0.307 122 V C 1.276 177.391 176.094 0.034 0.000 1.069 122 V CA 0.465 62.780 62.300 0.025 0.000 1.173 122 V CB 0.296 32.133 31.823 0.024 0.000 0.925 122 V HN 0.515 nan 8.190 nan 0.000 0.492 123 T N 0.106 114.685 114.554 0.041 0.000 3.014 123 T HA 0.237 4.586 4.350 -0.001 0.000 0.250 123 T C 0.484 175.227 174.700 0.072 0.000 1.060 123 T CA 0.525 62.656 62.100 0.051 0.000 1.040 123 T CB -0.103 68.791 68.868 0.043 0.000 0.971 123 T HN 1.141 nan 8.240 nan 0.000 0.497 124 C N 1.382 120.728 119.300 0.076 0.000 2.871 124 C HA 0.732 5.191 4.460 -0.001 0.000 0.378 124 C C -1.019 174.037 174.990 0.110 0.000 1.052 124 C CA -0.159 58.923 59.018 0.106 0.000 1.250 124 C CB 0.763 28.567 27.740 0.108 0.000 1.689 124 C HN 0.485 nan 8.230 nan 0.000 0.506 125 T N 4.305 118.944 114.554 0.142 0.000 2.993 125 T HA 0.560 4.909 4.350 -0.001 0.000 0.312 125 T C -1.795 173.028 174.700 0.204 0.000 1.115 125 T CA -0.195 61.986 62.100 0.136 0.000 1.027 125 T CB 1.173 70.074 68.868 0.056 0.000 1.116 125 T HN 0.778 nan 8.240 nan 0.000 0.464 126 Y N 3.479 123.791 120.300 0.021 0.000 2.342 126 Y HA 0.658 5.207 4.550 -0.001 0.000 0.334 126 Y C 0.006 175.897 175.900 -0.015 0.000 1.067 126 Y CA -0.616 57.439 58.100 -0.076 0.000 1.128 126 Y CB 1.616 39.888 38.460 -0.314 0.000 1.200 126 Y HN 0.544 nan 8.280 nan 0.000 0.464 127 S N 7.968 123.254 115.700 -0.690 0.000 2.420 127 S HA 0.378 4.848 4.470 -0.001 0.000 0.313 127 S C -2.127 171.927 174.600 -0.910 0.000 1.079 127 S CA -1.701 56.176 58.200 -0.538 0.000 1.104 127 S CB 1.001 64.110 63.200 -0.152 0.000 0.969 127 S HN 0.661 nan 8.310 nan 0.000 0.471 128 P HA -0.006 nan 4.420 nan 0.000 0.216 128 P C 1.441 178.654 177.300 -0.145 0.000 1.153 128 P CA 1.231 64.197 63.100 -0.224 0.000 0.848 128 P CB 0.064 31.782 31.700 0.030 0.000 0.787 129 A N -0.554 122.192 122.820 -0.123 0.000 1.908 129 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 129 A C 1.997 179.541 177.584 -0.066 0.000 1.181 129 A CA 1.597 53.593 52.037 -0.068 0.000 0.627 129 A CB -1.567 17.399 19.000 -0.055 0.000 0.818 129 A HN 0.166 nan 8.150 nan 0.000 0.445 130 L N -1.465 119.696 121.223 -0.103 0.000 2.640 130 L HA 0.126 4.465 4.340 -0.001 0.000 0.230 130 L C 0.729 177.544 176.870 -0.092 0.000 1.123 130 L CA 0.243 55.044 54.840 -0.066 0.000 0.900 130 L CB -0.292 41.762 42.059 -0.009 0.000 1.146 130 L HN 0.500 nan 8.230 nan 0.000 0.484 131 N N 2.090 120.686 118.700 -0.173 0.000 2.705 131 N HA -0.266 4.473 4.740 -0.001 0.000 0.255 131 N C -0.201 175.279 175.510 -0.050 0.000 1.008 131 N CA 0.839 53.847 53.050 -0.070 0.000 0.742 131 N CB -0.681 37.870 38.487 0.107 0.000 0.906 131 N HN 0.462 nan 8.380 nan 0.000 0.541 132 K N 0.647 120.877 120.400 -0.282 0.000 2.443 132 K HA 0.376 4.695 4.320 -0.001 0.000 0.252 132 K C -0.604 175.874 176.600 -0.203 0.000 0.933 132 K CA -0.811 55.360 56.287 -0.193 0.000 0.792 132 K CB 0.922 33.270 32.500 -0.252 0.000 1.185 132 K HN 0.303 nan 8.250 nan 0.000 0.425 133 M N 4.904 124.451 119.600 -0.088 0.000 2.209 133 M HA 0.403 4.883 4.480 -0.001 0.000 0.355 133 M C -1.702 174.490 176.300 -0.180 0.000 1.171 133 M CA -0.448 54.851 55.300 -0.002 0.000 1.069 133 M CB 0.498 33.138 32.600 0.067 0.000 1.622 133 M HN 0.519 nan 8.290 nan 0.000 0.459 134 F N 5.183 125.116 119.950 -0.028 0.000 2.449 134 F HA 0.579 5.104 4.527 -0.004 0.000 0.342 134 F C 0.080 175.873 175.800 -0.012 0.000 1.127 134 F CA -0.577 57.404 58.000 -0.033 0.000 0.975 134 F CB 1.316 40.297 39.000 -0.033 0.000 1.146 134 F HN 0.802 nan 8.300 nan 0.000 0.444 135 C N 0.943 120.308 119.300 0.109 0.000 3.236 135 C HA 0.747 5.207 4.460 -0.001 0.000 0.312 135 C C -0.923 174.118 174.990 0.084 0.000 1.374 135 C CA -1.035 58.041 59.018 0.097 0.000 1.455 135 C CB 1.531 29.323 27.740 0.087 0.000 1.834 135 C HN 0.816 nan 8.230 nan 0.000 0.460 136 Q N 0.611 120.468 119.800 0.095 0.000 2.205 136 Q HA 0.533 4.872 4.340 -0.001 0.000 0.249 136 Q C -0.558 175.501 176.000 0.098 0.000 0.948 136 Q CA -0.643 55.212 55.803 0.087 0.000 0.895 136 Q CB 1.844 30.628 28.738 0.076 0.000 1.249 136 Q HN 0.744 nan 8.270 nan 0.000 0.458 137 L N 1.408 122.680 121.223 0.081 0.000 2.499 137 L HA 0.054 4.394 4.340 -0.001 0.000 0.273 137 L C 0.526 177.436 176.870 0.068 0.000 1.195 137 L CA 0.957 55.837 54.840 0.067 0.000 0.882 137 L CB 0.153 42.229 42.059 0.028 0.000 1.133 137 L HN 1.009 nan 8.230 nan 0.000 0.483 138 A N 2.684 125.550 122.820 0.077 0.000 3.420 138 A HA -0.219 4.101 4.320 -0.001 0.000 0.269 138 A C 0.654 178.287 177.584 0.082 0.000 1.122 138 A CA 1.420 53.498 52.037 0.069 0.000 1.023 138 A CB -1.757 17.266 19.000 0.039 0.000 1.099 138 A HN 0.662 nan 8.150 nan 0.000 0.860 139 K N 0.647 121.106 120.400 0.097 0.000 2.098 139 K HA 0.428 4.747 4.320 -0.001 0.000 0.257 139 K C 0.309 176.965 176.600 0.093 0.000 0.999 139 K CA -0.034 56.301 56.287 0.079 0.000 0.924 139 K CB 0.440 32.983 32.500 0.073 0.000 1.028 139 K HN 0.333 nan 8.250 nan 0.000 0.466 140 T N 1.421 115.995 114.554 0.034 0.000 2.871 140 T HA 0.020 4.370 4.350 -0.001 0.000 0.296 140 T C -0.028 174.692 174.700 0.034 0.000 0.998 140 T CA 0.139 62.224 62.100 -0.025 0.000 1.162 140 T CB -0.255 68.487 68.868 -0.210 0.000 0.947 140 T HN 0.439 nan 8.240 nan 0.000 0.536 141 C N 7.511 126.888 119.300 0.130 0.000 2.437 141 C HA 0.389 4.849 4.460 -0.001 0.000 0.307 141 C C -2.360 172.772 174.990 0.237 0.000 1.093 141 C CA -1.796 57.362 59.018 0.234 0.000 1.463 141 C CB 0.264 28.270 27.740 0.444 0.000 1.926 141 C HN 0.628 nan 8.230 nan 0.000 0.420 142 P HA 0.341 nan 4.420 nan 0.000 0.276 142 P C -0.695 176.702 177.300 0.161 0.000 1.235 142 P CA 0.132 63.338 63.100 0.177 0.000 0.772 142 P CB 0.793 32.558 31.700 0.107 0.000 0.871 143 V N 4.593 124.574 119.914 0.111 0.000 2.577 143 V HA 0.287 4.407 4.120 -0.001 0.000 0.303 143 V C -0.149 175.856 176.094 -0.147 0.000 1.042 143 V CA -0.608 61.664 62.300 -0.046 0.000 0.872 143 V CB 1.840 33.784 31.823 0.201 0.000 0.998 143 V HN 0.436 nan 8.190 nan 0.000 0.423 144 Q N 4.208 123.835 119.800 -0.289 0.000 2.256 144 Q HA 0.658 4.997 4.340 -0.001 0.000 0.257 144 Q C -1.163 174.772 176.000 -0.108 0.000 0.936 144 Q CA -0.487 55.212 55.803 -0.175 0.000 0.903 144 Q CB 2.384 31.126 28.738 0.006 0.000 1.263 144 Q HN 0.590 nan 8.270 nan 0.000 0.440 145 L N 2.689 123.824 121.223 -0.147 0.000 2.272 145 L HA 0.453 4.793 4.340 -0.001 0.000 0.289 145 L C -1.068 175.797 176.870 -0.008 0.000 1.032 145 L CA -0.566 54.280 54.840 0.010 0.000 0.810 145 L CB 0.482 42.523 42.059 -0.031 0.000 1.205 145 L HN 0.521 nan 8.230 nan 0.000 0.422 146 W N 3.737 125.021 121.300 -0.028 0.000 2.666 146 W HA 0.674 5.333 4.660 -0.002 0.000 0.334 146 W C -0.507 176.057 176.519 0.076 0.000 1.051 146 W CA -0.706 56.636 57.345 -0.006 0.000 1.224 146 W CB 2.001 31.416 29.460 -0.076 0.000 1.405 146 W HN 0.186 nan 8.180 nan 0.000 0.513 147 V N -0.940 119.140 119.914 0.278 0.000 2.971 147 V HA 0.476 4.595 4.120 -0.001 0.000 0.309 147 V C -0.144 176.058 176.094 0.181 0.000 1.130 147 V CA -0.866 61.566 62.300 0.221 0.000 0.964 147 V CB 2.410 34.320 31.823 0.145 0.000 1.029 147 V HN 0.557 nan 8.190 nan 0.000 0.427 148 D N 1.811 122.304 120.400 0.156 0.000 2.234 148 D HA 0.092 4.732 4.640 -0.001 0.000 0.205 148 D C 0.941 177.309 176.300 0.114 0.000 0.962 148 D CA 1.749 55.821 54.000 0.120 0.000 0.855 148 D CB 0.488 41.339 40.800 0.084 0.000 0.951 148 D HN 0.921 nan 8.370 nan 0.000 0.500 149 S N -1.115 114.674 115.700 0.149 0.000 2.546 149 S HA 0.391 4.860 4.470 -0.001 0.000 0.274 149 S C -0.407 174.280 174.600 0.145 0.000 1.121 149 S CA -0.882 57.412 58.200 0.157 0.000 0.887 149 S CB 2.073 65.384 63.200 0.185 0.000 1.094 149 S HN -0.180 nan 8.310 nan 0.000 0.474 150 T N 4.500 119.097 114.554 0.072 0.000 2.853 150 T HA 0.347 4.696 4.350 -0.001 0.000 0.298 150 T C -2.239 172.324 174.700 -0.229 0.000 0.978 150 T CA -0.090 61.997 62.100 -0.021 0.000 1.152 150 T CB -0.048 68.841 68.868 0.034 0.000 0.914 150 T HN 0.474 nan 8.240 nan 0.000 0.539 151 P HA 0.293 nan 4.420 nan 0.000 0.274 151 P C -2.380 174.655 177.300 -0.441 0.000 1.246 151 P CA -1.423 61.074 63.100 -1.005 0.000 0.795 151 P CB -0.218 30.816 31.700 -1.110 0.000 1.006 152 P HA 0.170 nan 4.420 nan 0.000 0.271 152 P C -2.367 174.886 177.300 -0.078 0.000 1.233 152 P CA -0.909 62.113 63.100 -0.131 0.000 0.789 152 P CB -1.029 30.628 31.700 -0.073 0.000 0.951 153 P HA 0.073 nan 4.420 nan 0.000 0.266 153 P C 0.854 178.147 177.300 -0.012 0.000 1.195 153 P CA 1.125 64.220 63.100 -0.009 0.000 0.768 153 P CB 0.071 31.766 31.700 -0.008 0.000 0.838 154 G N 1.071 109.871 108.800 -0.000 0.000 2.179 154 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 154 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 154 G C 0.410 175.305 174.900 -0.008 0.000 0.977 154 G CA 0.173 45.269 45.100 -0.007 0.000 0.641 154 G HN 0.616 nan 8.290 nan 0.000 0.533 155 T N 1.523 116.075 114.554 -0.004 0.000 2.926 155 T HA 0.543 4.893 4.350 -0.001 0.000 0.307 155 T C 0.693 175.421 174.700 0.047 0.000 1.059 155 T CA 0.254 62.335 62.100 -0.032 0.000 1.122 155 T CB 0.718 69.495 68.868 -0.151 0.000 0.972 155 T HN 0.490 nan 8.240 nan 0.000 0.545 156 R N 1.102 121.613 120.500 0.019 0.000 2.808 156 R HA 0.595 4.934 4.340 -0.001 0.000 0.272 156 R C -1.329 175.025 176.300 0.090 0.000 0.995 156 R CA -0.887 55.227 56.100 0.024 0.000 0.917 156 R CB 1.846 32.109 30.300 -0.061 0.000 1.217 156 R HN 0.688 nan 8.270 nan 0.000 0.471 157 F N -0.957 118.991 119.950 -0.003 0.000 2.547 157 F HA 0.645 5.171 4.527 -0.002 0.000 0.316 157 F C -0.539 175.295 175.800 0.057 0.000 1.121 157 F CA -1.103 56.898 58.000 0.003 0.000 0.911 157 F CB 1.605 40.631 39.000 0.043 0.000 1.179 157 F HN 0.271 nan 8.300 nan 0.000 0.443 158 R N 2.804 123.408 120.500 0.173 0.000 2.711 158 R HA 0.898 5.238 4.340 -0.001 0.000 0.284 158 R C -1.562 174.844 176.300 0.177 0.000 0.968 158 R CA -0.949 55.209 56.100 0.096 0.000 0.924 158 R CB 1.894 32.217 30.300 0.039 0.000 1.162 158 R HN 1.058 nan 8.270 nan 0.000 0.465 159 A N 4.690 127.576 122.820 0.111 0.000 2.342 159 A HA 0.659 4.978 4.320 -0.001 0.000 0.323 159 A C -1.022 176.540 177.584 -0.036 0.000 1.125 159 A CA -0.780 51.269 52.037 0.019 0.000 0.785 159 A CB 1.525 20.422 19.000 -0.172 0.000 1.221 159 A HN 0.809 nan 8.150 nan 0.000 0.463 160 M N 2.314 121.876 119.600 -0.063 0.000 2.421 160 M HA 0.674 5.154 4.480 -0.001 0.000 0.287 160 M C -1.286 174.944 176.300 -0.116 0.000 1.183 160 M CA -0.456 54.800 55.300 -0.074 0.000 0.916 160 M CB 2.031 34.607 32.600 -0.040 0.000 1.701 160 M HN 0.985 nan 8.290 nan 0.000 0.470 161 A N 4.544 127.282 122.820 -0.137 0.000 2.340 161 A HA 0.942 5.262 4.320 -0.001 0.000 0.331 161 A C -1.004 176.454 177.584 -0.211 0.000 1.140 161 A CA -0.768 51.167 52.037 -0.170 0.000 0.801 161 A CB 0.948 19.857 19.000 -0.151 0.000 1.234 161 A HN 0.965 nan 8.150 nan 0.000 0.469 162 I N -2.403 118.032 120.570 -0.225 0.000 2.994 162 I HA 0.589 4.759 4.170 -0.001 0.000 0.306 162 I C -1.391 174.578 176.117 -0.246 0.000 1.195 162 I CA -1.094 60.074 61.300 -0.219 0.000 1.001 162 I CB 1.719 39.665 38.000 -0.090 0.000 1.244 162 I HN 0.609 nan 8.210 nan 0.000 0.437 163 Y N 2.279 122.574 120.300 -0.008 0.000 2.359 163 Y HA 0.199 4.748 4.550 -0.002 0.000 0.330 163 Y C 1.530 177.441 175.900 0.018 0.000 1.143 163 Y CA 0.035 58.142 58.100 0.012 0.000 1.318 163 Y CB 1.311 39.803 38.460 0.055 0.000 1.234 163 Y HN 0.638 nan 8.280 nan 0.000 0.522 164 K N 1.805 122.310 120.400 0.176 0.000 2.103 164 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 164 K C -0.151 176.507 176.600 0.097 0.000 1.052 164 K CA 0.899 57.243 56.287 0.094 0.000 0.945 164 K CB 0.127 32.662 32.500 0.058 0.000 0.722 164 K HN 0.725 nan 8.250 nan 0.000 0.443 165 Q N 0.795 120.677 119.800 0.136 0.000 2.313 165 Q HA 0.043 4.382 4.340 -0.001 0.000 0.266 165 Q C 0.847 176.871 176.000 0.041 0.000 0.989 165 Q CA -0.401 55.445 55.803 0.072 0.000 0.890 165 Q CB 1.566 30.350 28.738 0.076 0.000 1.200 165 Q HN 0.127 nan 8.270 nan 0.000 0.396 166 S N 2.232 117.929 115.700 -0.004 0.000 2.374 166 S HA -0.243 4.226 4.470 -0.001 0.000 0.227 166 S C 1.697 176.268 174.600 -0.049 0.000 1.037 166 S CA 1.692 59.884 58.200 -0.013 0.000 1.024 166 S CB -0.113 63.073 63.200 -0.023 0.000 0.861 166 S HN 0.775 nan 8.310 nan 0.000 0.456 167 Q N 0.836 120.548 119.800 -0.148 0.000 2.437 167 Q HA -0.121 4.218 4.340 -0.001 0.000 0.210 167 Q C 0.534 176.382 176.000 -0.254 0.000 0.972 167 Q CA 1.578 57.240 55.803 -0.236 0.000 0.903 167 Q CB -0.523 27.998 28.738 -0.362 0.000 0.967 167 Q HN 0.763 nan 8.270 nan 0.000 0.486 168 H N -0.959 118.100 119.070 -0.018 0.000 2.893 168 H HA 0.323 4.879 4.556 -0.000 0.000 0.270 168 H C 1.652 177.038 175.328 0.096 0.000 1.095 168 H CA -0.185 55.838 56.048 -0.041 0.000 1.186 168 H CB 0.457 30.096 29.762 -0.205 0.000 1.562 168 H HN 0.068 nan 8.280 nan 0.000 0.536 169 M N 0.516 120.230 119.600 0.190 0.000 2.267 169 M HA -0.137 4.342 4.480 -0.001 0.000 0.263 169 M C 1.940 178.323 176.300 0.138 0.000 1.063 169 M CA 1.876 57.276 55.300 0.167 0.000 1.090 169 M CB -0.301 32.352 32.600 0.089 0.000 1.392 169 M HN 0.342 nan 8.290 nan 0.000 0.422 170 T N -2.662 111.961 114.554 0.116 0.000 3.088 170 T HA 0.010 4.359 4.350 -0.001 0.000 0.259 170 T C 0.565 175.335 174.700 0.116 0.000 1.122 170 T CA 0.090 62.245 62.100 0.092 0.000 1.095 170 T CB -0.223 68.685 68.868 0.067 0.000 0.930 170 T HN 0.405 nan 8.240 nan 0.000 0.508 171 E N 1.478 121.783 120.200 0.174 0.000 2.289 171 E HA 0.345 4.694 4.350 -0.001 0.000 0.278 171 E C -0.763 175.956 176.600 0.199 0.000 1.032 171 E CA -0.577 55.935 56.400 0.186 0.000 0.854 171 E CB 1.022 30.831 29.700 0.183 0.000 1.046 171 E HN 0.061 nan 8.360 nan 0.000 0.409 172 V N 5.111 125.082 119.914 0.094 0.000 2.521 172 V HA -0.011 4.109 4.120 -0.001 0.000 0.286 172 V C 0.131 176.191 176.094 -0.056 0.000 1.034 172 V CA -0.267 62.016 62.300 -0.030 0.000 1.045 172 V CB 1.167 32.934 31.823 -0.092 0.000 0.974 172 V HN 0.483 nan 8.190 nan 0.000 0.480 173 V N 7.930 127.713 119.914 -0.218 0.000 2.470 173 V HA 0.440 4.560 4.120 -0.001 0.000 0.276 173 V C 0.470 176.450 176.094 -0.189 0.000 1.040 173 V CA -0.094 62.032 62.300 -0.289 0.000 1.008 173 V CB 0.445 31.974 31.823 -0.490 0.000 0.990 173 V HN 1.047 nan 8.190 nan 0.000 0.477 174 R N 4.101 124.573 120.500 -0.047 0.000 2.781 174 R HA 0.619 4.958 4.340 -0.001 0.000 0.269 174 R C -0.892 175.465 176.300 0.096 0.000 1.025 174 R CA -1.176 54.953 56.100 0.049 0.000 0.914 174 R CB 1.737 32.086 30.300 0.081 0.000 1.236 174 R HN 0.466 nan 8.270 nan 0.000 0.465 175 R N 0.303 120.879 120.500 0.126 0.000 2.679 175 R HA 0.193 4.532 4.340 -0.001 0.000 0.269 175 R C 0.461 176.842 176.300 0.135 0.000 1.076 175 R CA -0.083 56.094 56.100 0.128 0.000 1.160 175 R CB 0.293 30.667 30.300 0.123 0.000 1.054 175 R HN 0.789 nan 8.270 nan 0.000 0.507 176 C N 0.720 120.120 119.300 0.166 0.000 2.649 176 C HA 0.243 4.703 4.460 -0.001 0.000 0.377 176 C C -1.210 173.849 174.990 0.115 0.000 1.321 176 C CA -1.618 57.484 59.018 0.140 0.000 2.368 176 C CB 0.600 28.439 27.740 0.165 0.000 2.597 176 C HN 0.598 nan 8.230 nan 0.000 0.678 177 P HA -0.185 nan 4.420 nan 0.000 0.216 177 P C 1.516 178.855 177.300 0.065 0.000 1.153 177 P CA 2.272 65.413 63.100 0.067 0.000 0.858 177 P CB -0.298 31.435 31.700 0.056 0.000 0.789 178 H N -0.857 118.195 119.070 -0.031 0.000 2.290 178 H HA -0.179 4.381 4.556 0.006 0.000 0.298 178 H C 1.815 177.077 175.328 -0.110 0.000 1.087 178 H CA 2.064 58.048 56.048 -0.106 0.000 1.291 178 H CB -1.030 28.608 29.762 -0.207 0.000 1.369 178 H HN 0.264 nan 8.280 nan 0.000 0.492 179 H N -0.699 118.218 119.070 -0.255 0.000 2.462 179 H HA 0.006 4.562 4.556 -0.001 0.000 0.292 179 H C 2.213 177.455 175.328 -0.143 0.000 1.049 179 H CA 0.821 56.698 56.048 -0.285 0.000 1.334 179 H CB 0.213 29.909 29.762 -0.110 0.000 1.404 179 H HN 0.540 nan 8.280 nan 0.000 0.544 180 E N 1.017 121.239 120.200 0.038 0.000 2.204 180 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 180 E C 1.427 178.020 176.600 -0.011 0.000 0.990 180 E CA 0.781 57.197 56.400 0.026 0.000 0.821 180 E CB 0.219 29.944 29.700 0.042 0.000 0.750 180 E HN 0.473 nan 8.360 nan 0.000 0.477 181 R N -0.793 119.683 120.500 -0.039 0.000 2.334 181 R HA 0.186 4.526 4.340 -0.001 0.000 0.212 181 R C 0.604 176.868 176.300 -0.060 0.000 0.897 181 R CA -0.411 55.666 56.100 -0.038 0.000 1.056 181 R CB 0.310 30.602 30.300 -0.014 0.000 1.046 181 R HN 0.088 nan 8.270 nan 0.000 0.513 182 C N 1.148 120.378 119.300 -0.116 0.000 2.741 182 C HA 0.028 4.487 4.460 -0.001 0.000 0.403 182 C C 1.361 176.330 174.990 -0.035 0.000 1.282 182 C CA 0.249 59.208 59.018 -0.098 0.000 2.053 182 C CB 0.667 28.345 27.740 -0.104 0.000 2.731 182 C HN 0.341 nan 8.230 nan 0.000 0.680 183 S N 1.435 117.126 115.700 -0.015 0.000 3.266 183 S HA 0.099 4.569 4.470 -0.001 0.000 0.209 183 S C 0.400 174.999 174.600 -0.002 0.000 1.409 183 S CA -0.173 58.022 58.200 -0.008 0.000 1.179 183 S CB -0.510 62.689 63.200 -0.001 0.000 1.218 183 S HN 0.863 nan 8.310 nan 0.000 0.514 184 D N -0.485 119.912 120.400 -0.005 0.000 2.462 184 D HA 0.112 4.751 4.640 -0.001 0.000 0.221 184 D C 0.422 176.713 176.300 -0.014 0.000 1.173 184 D CA -0.266 53.735 54.000 0.001 0.000 0.831 184 D CB -0.013 40.795 40.800 0.013 0.000 1.001 184 D HN 0.163 nan 8.370 nan 0.000 0.499 185 S N 0.767 116.451 115.700 -0.026 0.000 2.560 185 S HA 0.064 4.534 4.470 -0.001 0.000 0.284 185 S C 0.736 175.316 174.600 -0.033 0.000 1.327 185 S CA -0.068 58.106 58.200 -0.044 0.000 1.055 185 S CB 0.579 63.748 63.200 -0.051 0.000 0.868 185 S HN 0.383 nan 8.310 nan 0.000 0.506 186 D N 2.044 122.418 120.400 -0.043 0.000 2.398 186 D HA 0.213 4.853 4.640 -0.001 0.000 0.210 186 D C 1.226 177.511 176.300 -0.026 0.000 1.094 186 D CA 0.635 54.623 54.000 -0.021 0.000 0.839 186 D CB -0.420 40.378 40.800 -0.003 0.000 0.963 186 D HN 0.825 nan 8.370 nan 0.000 0.506 187 G N 0.417 109.188 108.800 -0.048 0.000 2.225 187 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.254 187 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.254 187 G C 0.867 175.734 174.900 -0.055 0.000 0.988 187 G CA 0.571 45.644 45.100 -0.045 0.000 0.625 187 G HN 0.413 nan 8.290 nan 0.000 0.527 188 L N -0.139 121.046 121.223 -0.065 0.000 2.515 188 L HA 0.608 4.947 4.340 -0.001 0.000 0.202 188 L C 1.841 178.553 176.870 -0.264 0.000 1.056 188 L CA 0.546 55.358 54.840 -0.047 0.000 0.847 188 L CB -0.329 41.789 42.059 0.098 0.000 1.131 188 L HN 0.377 nan 8.230 nan 0.000 0.484 189 A N 1.161 123.691 122.820 -0.483 0.000 2.425 189 A HA 0.444 4.764 4.320 -0.001 0.000 0.249 189 A C -2.322 174.847 177.584 -0.692 0.000 1.084 189 A CA -0.871 50.520 52.037 -1.077 0.000 0.781 189 A CB -0.439 18.096 19.000 -0.775 0.000 1.019 189 A HN -0.046 nan 8.150 nan 0.000 0.490 190 P HA 0.169 nan 4.420 nan 0.000 0.275 190 P C -1.756 175.358 177.300 -0.310 0.000 1.228 190 P CA -1.176 61.617 63.100 -0.512 0.000 0.786 190 P CB 0.470 31.756 31.700 -0.689 0.000 0.927 191 P HA -0.154 nan 4.420 nan 0.000 0.220 191 P C 0.815 178.107 177.300 -0.013 0.000 1.148 191 P CA 1.610 64.660 63.100 -0.084 0.000 0.803 191 P CB 0.211 31.874 31.700 -0.061 0.000 0.782 192 Q N -1.555 118.253 119.800 0.013 0.000 2.389 192 Q HA -0.011 4.328 4.340 -0.001 0.000 0.204 192 Q C 0.789 176.899 176.000 0.183 0.000 0.944 192 Q CA 0.135 56.005 55.803 0.112 0.000 0.908 192 Q CB -0.255 28.583 28.738 0.167 0.000 1.002 192 Q HN 0.564 nan 8.270 nan 0.000 0.493 193 H N 0.900 119.916 119.070 -0.091 0.000 2.929 193 H HA -0.046 4.509 4.556 -0.001 0.000 0.317 193 H C 0.940 176.284 175.328 0.027 0.000 1.031 193 H CA -0.403 55.638 56.048 -0.011 0.000 1.466 193 H CB 1.311 30.999 29.762 -0.124 0.000 1.482 193 H HN 0.117 nan 8.280 nan 0.000 0.561 194 L N 5.463 126.749 121.223 0.105 0.000 2.068 194 L HA 0.068 4.407 4.340 -0.001 0.000 0.204 194 L C 0.577 177.439 176.870 -0.014 0.000 1.076 194 L CA 1.492 56.362 54.840 0.049 0.000 0.753 194 L CB 0.193 42.271 42.059 0.032 0.000 0.910 194 L HN 0.474 nan 8.230 nan 0.000 0.439 195 I N 1.136 121.676 120.570 -0.050 0.000 2.342 195 I HA 0.272 4.441 4.170 -0.001 0.000 0.291 195 I C -0.028 176.168 176.117 0.131 0.000 1.010 195 I CA -0.279 60.921 61.300 -0.166 0.000 1.308 195 I CB 0.820 38.638 38.000 -0.304 0.000 1.400 195 I HN 0.153 nan 8.210 nan 0.000 0.488 196 R N 4.339 124.921 120.500 0.138 0.000 2.854 196 R HA 0.757 5.096 4.340 -0.001 0.000 0.271 196 R C -1.268 175.221 176.300 0.315 0.000 0.996 196 R CA -0.995 55.302 56.100 0.328 0.000 0.961 196 R CB 2.756 33.176 30.300 0.200 0.000 1.182 196 R HN 0.303 nan 8.270 nan 0.000 0.479 197 V N 1.311 121.392 119.914 0.280 0.000 2.459 197 V HA 0.217 4.336 4.120 -0.001 0.000 0.295 197 V C -0.101 176.055 176.094 0.104 0.000 1.029 197 V CA -0.564 61.814 62.300 0.130 0.000 0.874 197 V CB 1.604 33.417 31.823 -0.016 0.000 0.985 197 V HN 0.680 nan 8.190 nan 0.000 0.438 198 E N 3.049 123.299 120.200 0.083 0.000 2.216 198 E HA 0.496 4.845 4.350 -0.001 0.000 0.279 198 E C 0.813 177.448 176.600 0.058 0.000 0.997 198 E CA 0.323 56.779 56.400 0.093 0.000 0.817 198 E CB 1.376 31.156 29.700 0.134 0.000 1.096 198 E HN 1.019 nan 8.360 nan 0.000 0.393 199 G N 3.994 112.821 108.800 0.044 0.000 2.273 199 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.280 199 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.280 199 G C -0.277 174.604 174.900 -0.031 0.000 1.047 199 G CA 0.528 45.634 45.100 0.011 0.000 0.869 199 G HN 0.516 nan 8.290 nan 0.000 0.502 200 N N -0.686 117.997 118.700 -0.028 0.000 2.571 200 N HA 0.350 5.089 4.740 -0.001 0.000 0.286 200 N C 0.921 176.407 175.510 -0.040 0.000 1.138 200 N CA -0.750 52.268 53.050 -0.053 0.000 0.859 200 N CB 1.131 39.567 38.487 -0.084 0.000 1.414 200 N HN -0.066 nan 8.380 nan 0.000 0.529 201 L N 2.737 123.939 121.223 -0.036 0.000 2.551 201 L HA 0.169 4.508 4.340 -0.001 0.000 0.228 201 L C 1.843 178.690 176.870 -0.037 0.000 1.153 201 L CA 0.876 55.700 54.840 -0.025 0.000 0.851 201 L CB -0.062 41.983 42.059 -0.022 0.000 0.959 201 L HN 0.378 nan 8.230 nan 0.000 0.451 202 R N -1.042 119.421 120.500 -0.062 0.000 2.388 202 R HA 0.196 4.535 4.340 -0.001 0.000 0.247 202 R C 0.299 176.531 176.300 -0.113 0.000 0.931 202 R CA -0.236 55.818 56.100 -0.077 0.000 1.082 202 R CB 0.293 30.543 30.300 -0.083 0.000 1.135 202 R HN 0.095 nan 8.270 nan 0.000 0.525 203 V N 1.813 121.655 119.914 -0.120 0.000 2.763 203 V HA -0.019 4.100 4.120 -0.001 0.000 0.306 203 V C -0.023 175.947 176.094 -0.207 0.000 1.059 203 V CA 0.358 62.533 62.300 -0.209 0.000 1.138 203 V CB 1.173 32.876 31.823 -0.200 0.000 0.940 203 V HN 0.275 nan 8.190 nan 0.000 0.489 204 E N 4.749 124.756 120.200 -0.322 0.000 2.234 204 E HA 0.437 4.786 4.350 -0.001 0.000 0.266 204 E C -2.001 174.391 176.600 -0.347 0.000 0.877 204 E CA -0.680 55.591 56.400 -0.215 0.000 0.758 204 E CB 1.649 31.267 29.700 -0.138 0.000 1.170 204 E HN 0.712 nan 8.360 nan 0.000 0.415 205 Y N 2.707 122.975 120.300 -0.052 0.000 2.377 205 Y HA 0.489 5.038 4.550 -0.001 0.000 0.339 205 Y C -0.434 175.468 175.900 0.004 0.000 1.011 205 Y CA -0.906 57.172 58.100 -0.036 0.000 1.093 205 Y CB 1.744 40.060 38.460 -0.240 0.000 1.201 205 Y HN 0.450 nan 8.280 nan 0.000 0.455 206 L N 3.081 124.469 121.223 0.275 0.000 2.386 206 L HA 0.614 4.954 4.340 -0.001 0.000 0.271 206 L C -1.552 175.493 176.870 0.292 0.000 0.993 206 L CA -0.495 54.468 54.840 0.205 0.000 0.819 206 L CB 1.740 43.872 42.059 0.123 0.000 1.294 206 L HN 0.504 nan 8.230 nan 0.000 0.414 207 D N 3.180 123.716 120.400 0.226 0.000 2.441 207 D HA 0.211 4.850 4.640 -0.001 0.000 0.231 207 D C -0.949 175.471 176.300 0.201 0.000 1.073 207 D CA -0.070 54.096 54.000 0.277 0.000 0.850 207 D CB 1.230 42.163 40.800 0.223 0.000 1.062 207 D HN 0.494 nan 8.370 nan 0.000 0.524 208 D N 1.537 122.042 120.400 0.175 0.000 2.434 208 D HA -0.038 4.602 4.640 -0.001 0.000 0.252 208 D C 1.428 177.765 176.300 0.061 0.000 1.185 208 D CA -0.020 54.025 54.000 0.075 0.000 0.886 208 D CB 0.922 41.725 40.800 0.006 0.000 1.148 208 D HN 0.457 nan 8.370 nan 0.000 0.483 209 R N 2.962 123.486 120.500 0.040 0.000 2.237 209 R HA -0.086 4.254 4.340 -0.001 0.000 0.219 209 R C 0.618 176.851 176.300 -0.112 0.000 1.080 209 R CA 1.121 57.256 56.100 0.058 0.000 0.995 209 R CB -0.061 30.275 30.300 0.060 0.000 0.875 209 R HN 0.346 nan 8.270 nan 0.000 0.462 210 N N -0.026 118.517 118.700 -0.261 0.000 2.499 210 N HA -0.059 4.681 4.740 -0.001 0.000 0.182 210 N C 1.250 176.278 175.510 -0.803 0.000 1.034 210 N CA 1.060 53.852 53.050 -0.429 0.000 0.882 210 N CB 0.493 38.850 38.487 -0.217 0.000 1.125 210 N HN 0.314 nan 8.380 nan 0.000 0.436 211 T N -2.294 111.926 114.554 -0.556 0.000 3.065 211 T HA 0.112 4.461 4.350 -0.001 0.000 0.252 211 T C 0.233 174.710 174.700 -0.372 0.000 1.099 211 T CA -0.009 61.819 62.100 -0.454 0.000 1.063 211 T CB -0.284 68.477 68.868 -0.179 0.000 0.948 211 T HN 0.168 nan 8.240 nan 0.000 0.506 212 F N 0.179 120.146 119.950 0.028 0.000 2.871 212 F HA -0.177 4.349 4.527 -0.001 0.000 0.326 212 F C 0.625 176.428 175.800 0.004 0.000 0.675 212 F CA -0.239 57.786 58.000 0.042 0.000 1.188 212 F CB -2.171 36.844 39.000 0.025 0.000 1.567 212 F HN 0.242 nan 8.300 nan 0.000 0.325 213 R N 0.820 121.365 120.500 0.076 0.000 2.641 213 R HA 0.355 4.695 4.340 -0.001 0.000 0.269 213 R C 0.247 176.596 176.300 0.082 0.000 1.074 213 R CA -0.158 55.927 56.100 -0.026 0.000 1.133 213 R CB 0.281 30.560 30.300 -0.035 0.000 1.029 213 R HN 0.466 nan 8.270 nan 0.000 0.488 214 H N -0.473 118.533 119.070 -0.107 0.000 2.479 214 H HA 0.371 4.926 4.556 -0.002 0.000 0.335 214 H C -0.025 175.196 175.328 -0.178 0.000 1.142 214 H CA -0.695 55.196 56.048 -0.263 0.000 1.234 214 H CB 1.766 31.058 29.762 -0.783 0.000 1.503 214 H HN 0.679 nan 8.280 nan 0.000 0.510 215 S N 1.335 117.101 115.700 0.109 0.000 2.547 215 S HA 0.416 4.885 4.470 -0.001 0.000 0.270 215 S C -1.480 173.223 174.600 0.171 0.000 1.150 215 S CA -0.931 57.326 58.200 0.095 0.000 0.850 215 S CB 1.814 65.047 63.200 0.055 0.000 1.118 215 S HN 0.429 nan 8.310 nan 0.000 0.461 216 V N 1.766 121.714 119.914 0.057 0.000 2.487 216 V HA 0.856 4.976 4.120 -0.001 0.000 0.298 216 V C -0.874 175.125 176.094 -0.159 0.000 1.028 216 V CA -0.464 61.755 62.300 -0.134 0.000 0.860 216 V CB 1.273 32.995 31.823 -0.167 0.000 0.991 216 V HN 1.106 nan 8.190 nan 0.000 0.427 217 V N 7.249 127.009 119.914 -0.257 0.000 2.769 217 V HA 0.854 4.973 4.120 -0.001 0.000 0.312 217 V C -0.923 174.937 176.094 -0.391 0.000 1.061 217 V CA -0.099 62.039 62.300 -0.270 0.000 0.931 217 V CB 2.294 34.015 31.823 -0.169 0.000 1.010 217 V HN 0.816 nan 8.190 nan 0.000 0.433 218 V N 6.055 125.610 119.914 -0.597 0.000 2.925 218 V HA 0.512 4.632 4.120 -0.001 0.000 0.311 218 V C -2.647 173.127 176.094 -0.534 0.000 1.104 218 V CA -2.035 59.883 62.300 -0.635 0.000 0.954 218 V CB 2.427 33.720 31.823 -0.884 0.000 1.022 218 V HN 0.800 nan 8.190 nan 0.000 0.427 219 P HA 0.144 nan 4.420 nan 0.000 0.271 219 P C -1.202 176.125 177.300 0.045 0.000 1.220 219 P CA 0.061 63.104 63.100 -0.095 0.000 0.768 219 P CB 0.094 31.747 31.700 -0.078 0.000 0.848 220 Y N 3.223 123.566 120.300 0.072 0.000 2.377 220 Y HA 0.187 4.737 4.550 -0.001 0.000 0.330 220 Y C 0.175 176.103 175.900 0.048 0.000 1.108 220 Y CA 0.261 58.478 58.100 0.194 0.000 1.308 220 Y CB 0.643 39.168 38.460 0.109 0.000 1.216 220 Y HN 0.380 nan 8.280 nan 0.000 0.518 221 E N 8.459 128.190 120.200 -0.782 0.000 2.210 221 E HA 0.318 4.668 4.350 -0.001 0.000 0.266 221 E C -2.590 173.440 176.600 -0.950 0.000 0.883 221 E CA -2.447 53.582 56.400 -0.618 0.000 0.761 221 E CB 1.619 31.124 29.700 -0.326 0.000 1.156 221 E HN 0.470 nan 8.360 nan 0.000 0.412 222 P HA 0.178 nan 4.420 nan 0.000 0.274 222 P C -2.570 174.570 177.300 -0.266 0.000 1.231 222 P CA -1.413 61.495 63.100 -0.320 0.000 0.790 222 P CB 0.015 31.687 31.700 -0.046 0.000 0.951 223 P HA 0.147 nan 4.420 nan 0.000 0.270 223 P C 0.149 177.361 177.300 -0.146 0.000 1.223 223 P CA -0.037 62.941 63.100 -0.203 0.000 0.785 223 P CB 0.324 31.891 31.700 -0.221 0.000 0.923 224 E N 0.002 120.120 120.200 -0.136 0.000 2.436 224 E HA -0.037 4.313 4.350 -0.001 0.000 0.262 224 E C 1.190 177.739 176.600 -0.085 0.000 1.063 224 E CA -0.177 56.163 56.400 -0.100 0.000 0.944 224 E CB 0.483 30.128 29.700 -0.090 0.000 0.950 224 E HN 0.124 nan 8.360 nan 0.000 0.444 225 V N 2.840 122.717 119.914 -0.063 0.000 2.439 225 V HA -0.249 3.871 4.120 -0.001 0.000 0.253 225 V C 1.760 177.826 176.094 -0.046 0.000 1.074 225 V CA 2.298 64.569 62.300 -0.047 0.000 1.076 225 V CB -0.506 31.297 31.823 -0.034 0.000 0.664 225 V HN 0.885 nan 8.190 nan 0.000 0.461 226 G N -1.157 107.613 108.800 -0.049 0.000 3.141 226 G HA2 0.158 4.117 3.960 -0.001 0.000 0.218 226 G HA3 0.158 4.117 3.960 -0.001 0.000 0.218 226 G C 0.503 175.368 174.900 -0.058 0.000 1.170 226 G CA 0.269 45.343 45.100 -0.043 0.000 0.769 226 G HN 0.505 nan 8.290 nan 0.000 0.546 227 S N 0.047 115.693 115.700 -0.090 0.000 2.718 227 S HA 0.431 4.900 4.470 -0.001 0.000 0.300 227 S C 0.157 174.652 174.600 -0.175 0.000 1.117 227 S CA -0.474 57.646 58.200 -0.134 0.000 1.002 227 S CB 1.698 64.799 63.200 -0.165 0.000 1.092 227 S HN 0.340 nan 8.310 nan 0.000 0.542 228 D N -1.291 118.936 120.400 -0.289 0.000 2.469 228 D HA 0.208 4.847 4.640 -0.001 0.000 0.213 228 D C 0.444 176.258 176.300 -0.810 0.000 1.135 228 D CA -0.123 53.639 54.000 -0.396 0.000 0.834 228 D CB -0.454 40.198 40.800 -0.247 0.000 1.009 228 D HN 0.536 nan 8.370 nan 0.000 0.507 229 C N -1.830 116.979 119.300 -0.819 0.000 3.311 229 C HA 0.823 5.282 4.460 -0.001 0.000 0.325 229 C C -0.594 174.076 174.990 -0.532 0.000 1.352 229 C CA -0.728 57.729 59.018 -0.934 0.000 1.308 229 C CB 1.391 28.071 27.740 -1.767 0.000 1.619 229 C HN 0.023 nan 8.230 nan 0.000 0.469 230 T N 2.251 116.547 114.554 -0.430 0.000 2.771 230 T HA 0.620 4.970 4.350 -0.001 0.000 0.281 230 T C -0.087 174.425 174.700 -0.313 0.000 0.982 230 T CA 0.103 61.996 62.100 -0.345 0.000 0.978 230 T CB 1.259 69.905 68.868 -0.370 0.000 0.930 230 T HN 0.862 nan 8.240 nan 0.000 0.447 231 T N 3.705 118.099 114.554 -0.267 0.000 2.794 231 T HA 0.581 4.930 4.350 -0.001 0.000 0.280 231 T C -0.358 174.203 174.700 -0.232 0.000 0.987 231 T CA -0.462 61.510 62.100 -0.212 0.000 0.993 231 T CB 0.809 69.588 68.868 -0.149 0.000 0.939 231 T HN 0.446 nan 8.240 nan 0.000 0.449 232 I N 2.342 122.804 120.570 -0.180 0.000 2.493 232 I HA 0.343 4.512 4.170 -0.001 0.000 0.298 232 I C -0.628 175.419 176.117 -0.116 0.000 0.998 232 I CA -0.630 60.545 61.300 -0.208 0.000 1.137 232 I CB 1.253 39.133 38.000 -0.200 0.000 1.310 232 I HN 0.696 nan 8.210 nan 0.000 0.445 233 H N 6.857 125.792 119.070 -0.225 0.000 2.661 233 H HA 0.318 4.874 4.556 -0.000 0.000 0.290 233 H C -1.242 174.008 175.328 -0.130 0.000 1.082 233 H CA -0.588 55.392 56.048 -0.113 0.000 1.234 233 H CB 0.543 30.281 29.762 -0.040 0.000 1.387 233 H HN 0.469 nan 8.280 nan 0.000 0.476 234 Y N 1.594 122.039 120.300 0.242 0.000 2.374 234 Y HA 0.198 4.747 4.550 -0.001 0.000 0.322 234 Y C 0.488 176.464 175.900 0.127 0.000 1.275 234 Y CA -0.612 57.581 58.100 0.154 0.000 1.307 234 Y CB 1.012 39.567 38.460 0.158 0.000 1.282 234 Y HN 0.560 nan 8.280 nan 0.000 0.509 235 N N 0.635 119.467 118.700 0.220 0.000 2.352 235 N HA 0.269 5.008 4.740 -0.001 0.000 0.291 235 N C -2.050 173.466 175.510 0.010 0.000 1.040 235 N CA -0.702 52.442 53.050 0.157 0.000 0.864 235 N CB 1.349 39.907 38.487 0.118 0.000 1.440 235 N HN 0.411 nan 8.380 nan 0.000 0.483 236 Y N 2.049 122.419 120.300 0.116 0.000 2.341 236 Y HA 0.250 4.800 4.550 -0.001 0.000 0.340 236 Y C 0.863 176.768 175.900 0.009 0.000 0.997 236 Y CA -0.671 57.468 58.100 0.065 0.000 1.149 236 Y CB 1.079 39.572 38.460 0.055 0.000 1.171 236 Y HN 0.457 nan 8.280 nan 0.000 0.494 237 M N 2.236 121.868 119.600 0.054 0.000 2.530 237 M HA 0.177 4.657 4.480 -0.001 0.000 0.231 237 M C -0.635 175.526 176.300 -0.231 0.000 1.180 237 M CA 0.184 55.445 55.300 -0.065 0.000 0.985 237 M CB -0.917 31.650 32.600 -0.054 0.000 1.623 237 M HN 0.511 nan 8.290 nan 0.000 0.475 238 C N 0.219 119.451 119.300 -0.113 0.000 3.086 238 C HA 0.502 4.962 4.460 -0.001 0.000 0.311 238 C C 0.025 175.022 174.990 0.013 0.000 1.260 238 C CA -1.206 57.739 59.018 -0.122 0.000 1.426 238 C CB 2.264 30.032 27.740 0.046 0.000 1.826 238 C HN 0.382 nan 8.230 nan 0.000 0.474 239 N N 0.805 119.546 118.700 0.068 0.000 2.508 239 N HA 0.242 4.981 4.740 -0.001 0.000 0.285 239 N C 0.850 176.411 175.510 0.085 0.000 1.144 239 N CA -0.071 53.029 53.050 0.083 0.000 0.978 239 N CB 1.684 40.238 38.487 0.112 0.000 1.180 239 N HN 0.665 nan 8.380 nan 0.000 0.484 240 S N 0.059 115.793 115.700 0.057 0.000 2.419 240 S HA -0.134 4.336 4.470 -0.001 0.000 0.233 240 S C 1.674 176.313 174.600 0.064 0.000 1.016 240 S CA 1.168 59.399 58.200 0.052 0.000 0.974 240 S CB -0.118 63.095 63.200 0.022 0.000 0.786 240 S HN 0.734 nan 8.310 nan 0.000 0.492 241 S N -0.268 115.474 115.700 0.069 0.000 2.603 241 S HA 0.116 4.585 4.470 -0.001 0.000 0.220 241 S C 0.601 175.247 174.600 0.077 0.000 0.967 241 S CA -0.408 57.831 58.200 0.064 0.000 0.920 241 S CB -0.858 62.379 63.200 0.060 0.000 0.773 241 S HN 0.375 nan 8.310 nan 0.000 0.529 242 C N 3.455 122.820 119.300 0.109 0.000 2.590 242 C HA 0.235 4.694 4.460 -0.001 0.000 0.411 242 C C 0.912 175.954 174.990 0.086 0.000 1.420 242 C CA -0.304 58.794 59.018 0.133 0.000 1.643 242 C CB -1.398 26.469 27.740 0.211 0.000 2.528 242 C HN 0.607 nan 8.230 nan 0.000 0.606 243 M N 3.508 123.144 119.600 0.060 0.000 2.219 243 M HA 0.303 4.782 4.480 -0.001 0.000 0.353 243 M C 1.349 177.674 176.300 0.041 0.000 1.304 243 M CA 1.250 56.569 55.300 0.032 0.000 1.115 243 M CB 0.313 32.918 32.600 0.009 0.000 1.664 243 M HN 1.030 nan 8.290 nan 0.000 0.459 244 G N 2.075 110.892 108.800 0.029 0.000 2.176 244 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.253 244 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.253 244 G C 0.222 175.155 174.900 0.055 0.000 0.979 244 G CA 0.018 45.137 45.100 0.033 0.000 0.641 244 G HN 0.977 nan 8.290 nan 0.000 0.530 245 G N -0.937 107.907 108.800 0.073 0.000 3.387 245 G HA2 0.543 4.503 3.960 -0.001 0.000 0.194 245 G HA3 0.543 4.503 3.960 -0.001 0.000 0.194 245 G C 1.319 176.288 174.900 0.115 0.000 1.417 245 G CA 0.377 45.542 45.100 0.108 0.000 0.777 245 G HN 0.232 nan 8.290 nan 0.000 0.721 246 M N 0.348 120.043 119.600 0.157 0.000 2.279 246 M HA -0.012 4.467 4.480 -0.001 0.000 0.264 246 M C 1.143 177.476 176.300 0.054 0.000 1.062 246 M CA 1.081 56.511 55.300 0.216 0.000 1.099 246 M CB -0.262 32.462 32.600 0.207 0.000 1.394 246 M HN 0.508 nan 8.290 nan 0.000 0.426 247 N N 1.750 120.472 118.700 0.037 0.000 2.714 247 N HA -0.241 4.499 4.740 -0.001 0.000 0.252 247 N C -0.453 175.045 175.510 -0.020 0.000 1.014 247 N CA 1.233 54.279 53.050 -0.007 0.000 0.735 247 N CB -0.692 37.762 38.487 -0.055 0.000 0.924 247 N HN 0.560 nan 8.380 nan 0.000 0.540 248 R N -3.173 117.336 120.500 0.015 0.000 3.892 248 R HA -0.237 4.103 4.340 -0.001 0.000 0.441 248 R C -0.483 175.824 176.300 0.013 0.000 1.052 248 R CA 1.449 57.559 56.100 0.016 0.000 1.190 248 R CB -1.398 28.908 30.300 0.010 0.000 1.808 248 R HN 0.504 nan 8.270 nan 0.000 0.538 249 R N 2.096 122.598 120.500 0.003 0.000 2.265 249 R HA 0.249 4.589 4.340 -0.001 0.000 0.314 249 R C -2.041 174.337 176.300 0.131 0.000 1.053 249 R CA -1.642 54.468 56.100 0.016 0.000 0.931 249 R CB 0.626 30.802 30.300 -0.207 0.000 1.024 249 R HN -0.045 nan 8.270 nan 0.000 0.457 250 P HA 0.068 nan 4.420 nan 0.000 0.271 250 P C -0.450 176.916 177.300 0.109 0.000 1.218 250 P CA 0.080 63.220 63.100 0.066 0.000 0.780 250 P CB 0.726 32.442 31.700 0.027 0.000 0.901 251 I N -0.854 119.714 120.570 -0.003 0.000 3.108 251 I HA 0.644 4.813 4.170 -0.001 0.000 0.312 251 I C -1.017 175.028 176.117 -0.120 0.000 1.095 251 I CA -1.641 59.616 61.300 -0.072 0.000 1.000 251 I CB 1.999 39.900 38.000 -0.165 0.000 1.229 251 I HN 0.096 nan 8.210 nan 0.000 0.454 252 L N 1.159 122.292 121.223 -0.151 0.000 2.370 252 L HA 0.605 4.945 4.340 -0.001 0.000 0.266 252 L C -0.661 176.047 176.870 -0.270 0.000 1.002 252 L CA -0.605 54.118 54.840 -0.195 0.000 0.818 252 L CB 2.334 44.319 42.059 -0.123 0.000 1.325 252 L HN 0.633 nan 8.230 nan 0.000 0.418 253 T N 2.901 117.167 114.554 -0.480 0.000 2.770 253 T HA 0.602 4.951 4.350 -0.001 0.000 0.283 253 T C -0.263 174.188 174.700 -0.415 0.000 0.988 253 T CA -0.242 61.556 62.100 -0.502 0.000 0.957 253 T CB 0.998 69.391 68.868 -0.791 0.000 0.930 253 T HN 0.253 nan 8.240 nan 0.000 0.443 254 I N 4.471 124.934 120.570 -0.178 0.000 2.354 254 I HA 0.407 4.577 4.170 -0.001 0.000 0.292 254 I C -0.425 175.729 176.117 0.061 0.000 0.989 254 I CA -0.887 60.394 61.300 -0.032 0.000 1.188 254 I CB 1.206 39.205 38.000 -0.002 0.000 1.342 254 I HN 0.339 nan 8.210 nan 0.000 0.457 255 I N 5.730 126.417 120.570 0.194 0.000 2.355 255 I HA 0.300 4.470 4.170 -0.001 0.000 0.288 255 I C 0.289 176.636 176.117 0.383 0.000 0.999 255 I CA -0.329 61.170 61.300 0.332 0.000 1.163 255 I CB 1.377 39.672 38.000 0.491 0.000 1.316 255 I HN 0.545 nan 8.210 nan 0.000 0.454 256 T N 4.175 118.895 114.554 0.277 0.000 2.856 256 T HA 0.668 5.017 4.350 -0.001 0.000 0.283 256 T C -0.590 174.144 174.700 0.057 0.000 1.008 256 T CA -0.781 61.437 62.100 0.197 0.000 0.997 256 T CB 2.355 71.303 68.868 0.134 0.000 0.992 256 T HN 0.279 nan 8.240 nan 0.000 0.454 257 L N 2.867 124.002 121.223 -0.147 0.000 2.282 257 L HA 0.591 4.930 4.340 -0.001 0.000 0.288 257 L C -0.136 176.667 176.870 -0.113 0.000 1.033 257 L CA -0.220 54.432 54.840 -0.313 0.000 0.807 257 L CB 0.739 42.323 42.059 -0.791 0.000 1.209 257 L HN 0.949 nan 8.230 nan 0.000 0.423 258 E N 1.948 122.107 120.200 -0.068 0.000 2.369 258 E HA 0.521 4.870 4.350 -0.001 0.000 0.270 258 E C -1.474 175.103 176.600 -0.039 0.000 0.909 258 E CA -1.014 55.371 56.400 -0.024 0.000 0.775 258 E CB 1.568 31.268 29.700 0.000 0.000 1.270 258 E HN 0.556 nan 8.360 nan 0.000 0.445 259 D N 0.599 120.990 120.400 -0.015 0.000 2.433 259 D HA -0.007 4.632 4.640 -0.001 0.000 0.255 259 D C 1.113 177.402 176.300 -0.018 0.000 1.226 259 D CA -0.104 53.883 54.000 -0.021 0.000 1.015 259 D CB 0.643 41.446 40.800 0.004 0.000 1.091 259 D HN 0.453 nan 8.370 nan 0.000 0.527 260 S N -1.000 114.690 115.700 -0.017 0.000 2.440 260 S HA -0.167 4.303 4.470 -0.001 0.000 0.238 260 S C 1.409 176.003 174.600 -0.010 0.000 1.010 260 S CA 1.005 59.196 58.200 -0.015 0.000 0.972 260 S CB -0.618 62.574 63.200 -0.013 0.000 0.774 260 S HN 0.387 nan 8.310 nan 0.000 0.501 261 S N 0.207 115.905 115.700 -0.004 0.000 2.556 261 S HA 0.513 4.982 4.470 -0.001 0.000 0.216 261 S C 1.363 175.963 174.600 0.000 0.000 0.970 261 S CA 0.163 58.362 58.200 -0.001 0.000 0.912 261 S CB 0.336 63.538 63.200 0.003 0.000 0.790 261 S HN 1.057 nan 8.310 nan 0.000 0.504 262 G N 2.381 111.181 108.800 -0.001 0.000 2.157 262 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.248 262 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.248 262 G C -0.249 174.659 174.900 0.012 0.000 0.979 262 G CA -0.517 44.584 45.100 0.002 0.000 0.650 262 G HN 0.450 nan 8.290 nan 0.000 0.529 263 N N 0.327 119.038 118.700 0.018 0.000 2.513 263 N HA 0.342 5.082 4.740 -0.001 0.000 0.268 263 N C 0.401 175.941 175.510 0.050 0.000 1.180 263 N CA -0.298 52.771 53.050 0.031 0.000 0.948 263 N CB 1.529 40.037 38.487 0.035 0.000 1.083 263 N HN 0.361 nan 8.380 nan 0.000 0.455 264 L N 2.583 123.845 121.223 0.065 0.000 2.455 264 L HA 0.042 4.381 4.340 -0.001 0.000 0.272 264 L C 0.723 177.709 176.870 0.193 0.000 1.174 264 L CA 0.628 55.536 54.840 0.114 0.000 0.869 264 L CB 0.203 42.325 42.059 0.105 0.000 1.130 264 L HN 0.566 nan 8.230 nan 0.000 0.474 265 L N 4.290 125.621 121.223 0.180 0.000 2.717 265 L HA 0.512 4.851 4.340 -0.001 0.000 0.239 265 L C 0.781 177.704 176.870 0.089 0.000 1.086 265 L CA 0.291 55.232 54.840 0.170 0.000 0.897 265 L CB 0.357 42.468 42.059 0.088 0.000 1.214 265 L HN 0.806 nan 8.230 nan 0.000 0.508 266 G N 0.154 109.041 108.800 0.146 0.000 2.547 266 G HA2 0.520 4.480 3.960 -0.001 0.000 0.291 266 G HA3 0.520 4.480 3.960 -0.001 0.000 0.291 266 G C -1.950 173.198 174.900 0.414 0.000 1.471 266 G CA -0.520 44.691 45.100 0.185 0.000 0.798 266 G HN -0.091 nan 8.290 nan 0.000 0.504 267 R N 0.454 121.283 120.500 0.549 0.000 2.604 267 R HA 0.566 4.905 4.340 -0.001 0.000 0.270 267 R C -1.708 174.806 176.300 0.357 0.000 1.052 267 R CA -0.769 55.609 56.100 0.464 0.000 0.902 267 R CB 1.734 32.233 30.300 0.332 0.000 1.233 267 R HN 0.594 nan 8.270 nan 0.000 0.455 268 N N 0.388 119.269 118.700 0.301 0.000 2.610 268 N HA 0.414 5.153 4.740 -0.001 0.000 0.264 268 N C -1.784 173.849 175.510 0.205 0.000 1.348 268 N CA -0.489 52.656 53.050 0.157 0.000 0.819 268 N CB 2.429 40.883 38.487 -0.055 0.000 1.521 268 N HN 0.725 nan 8.380 nan 0.000 0.497 269 S N -0.425 115.403 115.700 0.212 0.000 2.596 269 S HA 0.869 5.338 4.470 -0.001 0.000 0.270 269 S C -1.440 173.352 174.600 0.320 0.000 1.155 269 S CA -0.858 57.445 58.200 0.172 0.000 0.827 269 S CB 1.707 64.945 63.200 0.062 0.000 1.130 269 S HN 0.489 nan 8.310 nan 0.000 0.467 270 F N -1.388 118.639 119.950 0.127 0.000 2.665 270 F HA 0.736 5.262 4.527 -0.002 0.000 0.308 270 F C -0.687 175.128 175.800 0.026 0.000 1.112 270 F CA -0.952 57.113 58.000 0.109 0.000 0.972 270 F CB 0.982 40.087 39.000 0.174 0.000 1.295 270 F HN 0.831 nan 8.300 nan 0.000 0.440 271 E N 1.443 121.699 120.200 0.093 0.000 2.371 271 E HA 0.683 5.033 4.350 -0.001 0.000 0.257 271 E C -1.488 175.073 176.600 -0.066 0.000 1.134 271 E CA -0.652 55.711 56.400 -0.061 0.000 0.919 271 E CB 1.591 31.243 29.700 -0.079 0.000 1.025 271 E HN 0.630 nan 8.360 nan 0.000 0.438 272 V N 2.648 122.444 119.914 -0.197 0.000 2.932 272 V HA 0.405 4.525 4.120 -0.001 0.000 0.307 272 V C -0.776 175.112 176.094 -0.343 0.000 1.147 272 V CA -0.834 61.296 62.300 -0.283 0.000 0.951 272 V CB 1.967 33.566 31.823 -0.372 0.000 1.031 272 V HN 0.694 nan 8.190 nan 0.000 0.426 273 R N 2.727 122.970 120.500 -0.429 0.000 2.451 273 R HA 0.732 5.072 4.340 -0.001 0.000 0.307 273 R C -1.856 174.333 176.300 -0.185 0.000 0.965 273 R CA -0.403 55.514 56.100 -0.306 0.000 0.865 273 R CB 1.984 32.045 30.300 -0.398 0.000 1.174 273 R HN 0.553 nan 8.270 nan 0.000 0.455 274 V N 5.526 125.373 119.914 -0.111 0.000 2.348 274 V HA 0.345 4.464 4.120 -0.001 0.000 0.270 274 V C 0.331 176.442 176.094 0.030 0.000 1.037 274 V CA -0.498 61.779 62.300 -0.039 0.000 0.872 274 V CB 0.214 32.029 31.823 -0.013 0.000 1.002 274 V HN 0.945 nan 8.190 nan 0.000 0.464 275 C N 2.556 121.895 119.300 0.065 0.000 3.285 275 C HA 0.917 5.376 4.460 -0.001 0.000 0.320 275 C C 1.492 176.530 174.990 0.080 0.000 1.411 275 C CA -0.125 58.943 59.018 0.083 0.000 1.429 275 C CB 1.408 29.215 27.740 0.111 0.000 1.812 275 C HN 0.795 nan 8.230 nan 0.000 0.454 276 A N -0.839 122.023 122.820 0.071 0.000 1.930 276 A HA 0.175 4.494 4.320 -0.001 0.000 0.215 276 A C 0.980 178.597 177.584 0.054 0.000 1.176 276 A CA 1.358 53.431 52.037 0.061 0.000 0.632 276 A CB -0.626 18.406 19.000 0.054 0.000 0.819 276 A HN 1.002 nan 8.150 nan 0.000 0.445 277 C N -0.099 119.232 119.300 0.052 0.000 2.787 277 C HA 0.397 4.857 4.460 -0.001 0.000 0.265 277 C C -1.619 173.390 174.990 0.031 0.000 1.190 277 C CA -0.940 58.098 59.018 0.033 0.000 1.616 277 C CB 0.248 27.998 27.740 0.016 0.000 1.732 277 C HN 0.369 nan 8.230 nan 0.000 0.433 278 P HA -0.151 nan 4.420 nan 0.000 0.216 278 P C 1.781 179.026 177.300 -0.092 0.000 1.157 278 P CA 2.073 65.213 63.100 0.067 0.000 0.880 278 P CB 0.191 31.955 31.700 0.107 0.000 0.791 279 G N 0.040 108.799 108.800 -0.069 0.000 2.459 279 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.217 279 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.217 279 G C 1.780 176.588 174.900 -0.153 0.000 1.183 279 G CA 0.721 45.754 45.100 -0.112 0.000 0.776 279 G HN 0.189 nan 8.290 nan 0.000 0.552 280 R N 0.670 121.110 120.500 -0.101 0.000 2.081 280 R HA -0.089 4.250 4.340 -0.001 0.000 0.235 280 R C 1.923 178.143 176.300 -0.134 0.000 1.131 280 R CA 1.858 57.902 56.100 -0.093 0.000 0.960 280 R CB -0.602 29.671 30.300 -0.046 0.000 0.856 280 R HN 0.206 nan 8.270 nan 0.000 0.436 281 D N 0.168 120.483 120.400 -0.142 0.000 2.144 281 D HA -0.149 4.490 4.640 -0.001 0.000 0.200 281 D C 1.980 178.020 176.300 -0.434 0.000 0.978 281 D CA 0.868 54.783 54.000 -0.143 0.000 0.833 281 D CB -0.226 40.605 40.800 0.051 0.000 0.961 281 D HN 0.295 nan 8.370 nan 0.000 0.470 282 R N 0.838 120.821 120.500 -0.862 0.000 2.066 282 R HA -0.060 4.279 4.340 -0.001 0.000 0.232 282 R C 2.293 178.296 176.300 -0.496 0.000 1.131 282 R CA 0.985 56.360 56.100 -1.208 0.000 0.955 282 R CB -0.011 29.636 30.300 -1.089 0.000 0.851 282 R HN 0.001 nan 8.270 nan 0.000 0.432 283 R N -0.349 119.960 120.500 -0.319 0.000 2.091 283 R HA -0.119 4.220 4.340 -0.001 0.000 0.238 283 R C 1.930 178.150 176.300 -0.133 0.000 1.136 283 R CA 2.245 58.237 56.100 -0.180 0.000 0.959 283 R CB -0.301 29.921 30.300 -0.129 0.000 0.856 283 R HN 0.287 nan 8.270 nan 0.000 0.437 284 T N 0.697 115.175 114.554 -0.126 0.000 2.708 284 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 284 T C 1.406 176.077 174.700 -0.049 0.000 1.037 284 T CA 1.484 63.542 62.100 -0.070 0.000 1.146 284 T CB -0.120 68.720 68.868 -0.047 0.000 0.865 284 T HN 0.420 nan 8.240 nan 0.000 0.435 285 E N 0.898 121.067 120.200 -0.052 0.000 2.204 285 E HA -0.123 4.227 4.350 -0.001 0.000 0.194 285 E C 2.132 178.728 176.600 -0.006 0.000 0.989 285 E CA 0.834 57.243 56.400 0.015 0.000 0.824 285 E CB -0.083 29.698 29.700 0.136 0.000 0.756 285 E HN 0.627 nan 8.360 nan 0.000 0.477 286 E N 0.735 120.903 120.200 -0.054 0.000 2.299 286 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 286 E C 1.657 178.234 176.600 -0.037 0.000 0.998 286 E CA 0.206 56.577 56.400 -0.048 0.000 0.851 286 E CB 0.087 29.740 29.700 -0.078 0.000 0.795 286 E HN 0.291 nan 8.360 nan 0.000 0.492 287 E N 1.088 121.265 120.200 -0.039 0.000 2.209 287 E HA -0.157 4.192 4.350 -0.001 0.000 0.196 287 E C 1.470 178.059 176.600 -0.018 0.000 0.993 287 E CA 0.582 56.964 56.400 -0.029 0.000 0.819 287 E CB -0.018 29.665 29.700 -0.028 0.000 0.745 287 E HN 0.218 nan 8.360 nan 0.000 0.477 288 N N 0.469 119.162 118.700 -0.012 0.000 2.520 288 N HA -0.044 4.695 4.740 -0.001 0.000 0.185 288 N C 0.768 176.274 175.510 -0.006 0.000 1.068 288 N CA 0.589 53.636 53.050 -0.005 0.000 0.911 288 N CB 0.079 38.568 38.487 0.003 0.000 0.961 288 N HN 0.161 nan 8.380 nan 0.000 0.446 289 L N 0.000 121.217 121.223 -0.010 0.000 2.949 289 L HA 0.000 4.339 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 42.050 42.059 -0.014 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502