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 2ocj_1_D DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ 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 0.000 174.605 174.600 0.008 0.000 1.055 96 S CA 0.000 58.203 58.200 0.004 0.000 1.107 96 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 97 V N 4.747 124.662 119.914 0.002 0.000 2.623 97 V HA 0.515 4.634 4.120 -0.002 0.000 0.304 97 V C -2.304 173.786 176.094 -0.007 0.000 1.054 97 V CA -1.588 60.714 62.300 0.003 0.000 0.882 97 V CB 1.784 33.613 31.823 0.009 0.000 1.002 97 V HN 0.850 nan 8.190 nan 0.000 0.424 98 P HA 0.071 nan 4.420 nan 0.000 0.262 98 P C 0.015 177.305 177.300 -0.018 0.000 1.182 98 P CA 0.462 63.552 63.100 -0.017 0.000 0.761 98 P CB 0.401 32.087 31.700 -0.023 0.000 0.795 99 S N 1.973 117.662 115.700 -0.018 0.000 2.560 99 S HA 0.015 4.484 4.470 -0.002 0.000 0.284 99 S C 0.716 175.301 174.600 -0.026 0.000 1.327 99 S CA -0.119 58.065 58.200 -0.027 0.000 1.055 99 S CB 0.082 63.263 63.200 -0.032 0.000 0.868 99 S HN 0.592 nan 8.310 nan 0.000 0.506 100 Q N 2.506 122.285 119.800 -0.035 0.000 2.112 100 Q HA 0.335 4.674 4.340 -0.002 0.000 0.222 100 Q C -0.188 175.789 176.000 -0.038 0.000 0.798 100 Q CA -0.539 55.248 55.803 -0.027 0.000 1.060 100 Q CB 0.048 28.771 28.738 -0.025 0.000 1.184 100 Q HN 0.551 nan 8.270 nan 0.000 0.475 101 K N 1.937 122.285 120.400 -0.086 0.000 2.368 101 K HA 0.143 4.462 4.320 -0.002 0.000 0.282 101 K C -0.639 175.878 176.600 -0.139 0.000 1.035 101 K CA 0.100 56.296 56.287 -0.152 0.000 0.973 101 K CB 0.790 33.119 32.500 -0.285 0.000 0.957 101 K HN 0.038 nan 8.250 nan 0.000 0.474 102 T N 4.125 118.638 114.554 -0.067 0.000 2.916 102 T HA 0.105 4.454 4.350 -0.002 0.000 0.303 102 T C -0.715 174.078 174.700 0.155 0.000 1.025 102 T CA 0.395 62.526 62.100 0.051 0.000 1.142 102 T CB 0.052 68.967 68.868 0.078 0.000 0.947 102 T HN 0.449 nan 8.240 nan 0.000 0.544 103 Y N 1.317 121.675 120.300 0.097 0.000 2.287 103 Y HA 0.096 4.645 4.550 -0.002 0.000 0.321 103 Y C 1.166 177.156 175.900 0.150 0.000 1.173 103 Y CA -0.940 57.219 58.100 0.099 0.000 1.124 103 Y CB 1.613 40.126 38.460 0.087 0.000 1.201 103 Y HN 0.655 nan 8.280 nan 0.000 0.421 104 Q N 2.706 122.643 119.800 0.229 0.000 2.230 104 Q HA 0.119 4.457 4.340 -0.002 0.000 0.202 104 Q C 1.307 177.402 176.000 0.159 0.000 0.963 104 Q CA 0.856 56.778 55.803 0.198 0.000 0.866 104 Q CB 0.319 29.128 28.738 0.117 0.000 0.931 104 Q HN 0.955 nan 8.270 nan 0.000 0.452 105 G N 0.766 109.572 108.800 0.010 0.000 2.692 105 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.248 105 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.248 105 G C 0.632 175.465 174.900 -0.112 0.000 1.340 105 G CA 0.243 45.301 45.100 -0.071 0.000 0.896 105 G HN 0.418 nan 8.290 nan 0.000 0.570 106 S N -1.679 113.874 115.700 -0.245 0.000 2.442 106 S HA -0.059 4.410 4.470 -0.002 0.000 0.236 106 S C 1.696 176.042 174.600 -0.424 0.000 1.007 106 S CA 2.248 60.214 58.200 -0.390 0.000 0.965 106 S CB -0.180 62.672 63.200 -0.580 0.000 0.773 106 S HN 0.742 nan 8.310 nan 0.000 0.504 107 Y N 1.892 122.189 120.300 -0.004 0.000 2.468 107 Y HA 0.449 4.998 4.550 -0.001 0.000 0.268 107 Y C 1.728 177.671 175.900 0.071 0.000 1.177 107 Y CA -0.895 57.211 58.100 0.008 0.000 1.265 107 Y CB -0.520 37.911 38.460 -0.048 0.000 1.103 107 Y HN 0.355 nan 8.280 nan 0.000 0.522 108 G N 1.081 109.980 108.800 0.166 0.000 2.338 108 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.296 108 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.296 108 G C -0.117 174.932 174.900 0.248 0.000 1.040 108 G CA -0.146 45.051 45.100 0.163 0.000 1.004 108 G HN 0.304 nan 8.290 nan 0.000 0.509 109 F N 1.509 121.528 119.950 0.115 0.000 2.541 109 F HA 0.597 5.123 4.527 -0.002 0.000 0.378 109 F C 0.872 176.750 175.800 0.130 0.000 1.068 109 F CA -0.586 57.488 58.000 0.123 0.000 1.199 109 F CB 0.394 39.459 39.000 0.108 0.000 1.091 109 F HN 0.374 nan 8.300 nan 0.000 0.555 110 R N 5.750 126.051 120.500 -0.332 0.000 2.774 110 R HA 0.616 4.955 4.340 -0.002 0.000 0.272 110 R C -1.500 174.568 176.300 -0.387 0.000 1.000 110 R CA -1.203 54.682 56.100 -0.358 0.000 0.906 110 R CB 1.947 32.180 30.300 -0.111 0.000 1.227 110 R HN 0.566 nan 8.270 nan 0.000 0.468 111 L N 0.362 121.396 121.223 -0.316 0.000 2.344 111 L HA 0.782 5.121 4.340 -0.002 0.000 0.272 111 L C 0.391 177.087 176.870 -0.291 0.000 1.035 111 L CA -0.668 54.006 54.840 -0.276 0.000 0.807 111 L CB 2.002 43.894 42.059 -0.279 0.000 1.237 111 L HN 0.839 nan 8.230 nan 0.000 0.442 112 G N 0.772 109.328 108.800 -0.407 0.000 2.672 112 G HA2 0.766 4.725 3.960 -0.002 0.000 0.292 112 G HA3 0.766 4.725 3.960 -0.002 0.000 0.292 112 G C -1.777 172.617 174.900 -0.844 0.000 1.375 112 G CA -0.323 44.569 45.100 -0.348 0.000 0.890 112 G HN 0.276 nan 8.290 nan 0.000 0.476 113 F N -0.813 118.983 119.950 -0.257 0.000 2.613 113 F HA 0.510 5.036 4.527 -0.002 0.000 0.310 113 F C 0.193 175.826 175.800 -0.279 0.000 1.085 113 F CA -0.923 56.900 58.000 -0.294 0.000 0.945 113 F CB 1.810 40.481 39.000 -0.550 0.000 1.298 113 F HN 0.246 nan 8.300 nan 0.000 0.455 114 L N 2.750 123.975 121.223 0.003 0.000 2.461 114 L HA 0.151 4.490 4.340 -0.002 0.000 0.272 114 L C 0.209 177.013 176.870 -0.111 0.000 1.197 114 L CA -0.324 54.461 54.840 -0.091 0.000 0.836 114 L CB 0.202 42.282 42.059 0.036 0.000 1.105 114 L HN 0.527 nan 8.230 nan 0.000 0.477 115 H N 2.358 121.518 119.070 0.150 0.000 2.923 115 H HA 0.113 4.668 4.556 -0.002 0.000 0.251 115 H C 0.680 176.067 175.328 0.098 0.000 1.741 115 H CA -0.202 55.922 56.048 0.127 0.000 1.387 115 H CB 0.322 30.144 29.762 0.100 0.000 1.740 115 H HN 0.600 nan 8.280 nan 0.000 0.544 116 S N 1.104 116.898 115.700 0.158 0.000 2.489 116 S HA 0.110 4.579 4.470 -0.002 0.000 0.228 116 S C 1.429 176.081 174.600 0.086 0.000 0.995 116 S CA 0.387 58.654 58.200 0.112 0.000 0.934 116 S CB 0.269 63.529 63.200 0.100 0.000 0.771 116 S HN 0.990 nan 8.310 nan 0.000 0.522 117 G N 1.327 110.177 108.800 0.084 0.000 2.828 117 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.463 117 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.463 117 G C 0.188 175.096 174.900 0.014 0.000 1.394 117 G CA -0.083 45.043 45.100 0.043 0.000 0.862 117 G HN 0.655 nan 8.290 nan 0.000 0.540 118 T N -2.056 112.491 114.554 -0.012 0.000 3.266 118 T HA 0.729 5.078 4.350 -0.002 0.000 0.278 118 T C 0.986 175.670 174.700 -0.028 0.000 1.010 118 T CA 1.257 63.333 62.100 -0.039 0.000 0.909 118 T CB 0.367 69.186 68.868 -0.083 0.000 1.122 118 T HN 2.190 nan 8.240 nan 0.000 0.536 119 A N 1.716 124.531 122.820 -0.007 0.000 2.492 119 A HA 0.322 4.641 4.320 -0.002 0.000 0.236 119 A C 1.632 179.214 177.584 -0.003 0.000 1.078 119 A CA -0.178 51.857 52.037 -0.004 0.000 0.773 119 A CB 0.204 19.208 19.000 0.007 0.000 1.023 119 A HN 0.507 nan 8.150 nan 0.000 0.504 120 K N 0.447 120.845 120.400 -0.003 0.000 2.211 120 K HA -0.150 4.169 4.320 -0.002 0.000 0.204 120 K C 1.709 178.315 176.600 0.009 0.000 1.047 120 K CA 1.836 58.123 56.287 0.000 0.000 0.935 120 K CB -0.131 32.370 32.500 0.001 0.000 0.728 120 K HN 0.837 nan 8.250 nan 0.000 0.452 121 S N 0.130 115.837 115.700 0.013 0.000 2.558 121 S HA 0.015 4.483 4.470 -0.002 0.000 0.217 121 S C 0.778 175.393 174.600 0.025 0.000 0.975 121 S CA -0.083 58.128 58.200 0.019 0.000 0.912 121 S CB -0.542 62.668 63.200 0.018 0.000 0.776 121 S HN 0.162 nan 8.310 nan 0.000 0.526 122 V N 1.839 121.769 119.914 0.026 0.000 2.655 122 V HA 0.403 4.522 4.120 -0.002 0.000 0.300 122 V C 1.223 177.345 176.094 0.046 0.000 1.044 122 V CA 0.340 62.662 62.300 0.037 0.000 1.095 122 V CB 0.346 32.192 31.823 0.038 0.000 0.952 122 V HN 0.477 nan 8.190 nan 0.000 0.485 123 T N -0.070 114.517 114.554 0.054 0.000 3.040 123 T HA 0.241 4.590 4.350 -0.002 0.000 0.250 123 T C 0.423 175.176 174.700 0.088 0.000 1.058 123 T CA 0.479 62.617 62.100 0.065 0.000 0.988 123 T CB -0.169 68.732 68.868 0.055 0.000 0.993 123 T HN 1.085 nan 8.240 nan 0.000 0.519 124 C N 1.374 120.732 119.300 0.096 0.000 2.871 124 C HA 0.728 5.187 4.460 -0.002 0.000 0.378 124 C C -1.012 174.058 174.990 0.133 0.000 1.052 124 C CA -0.157 58.938 59.018 0.128 0.000 1.250 124 C CB 0.714 28.538 27.740 0.141 0.000 1.689 124 C HN 0.472 nan 8.230 nan 0.000 0.506 125 T N 4.422 119.072 114.554 0.160 0.000 2.993 125 T HA 0.546 4.895 4.350 -0.002 0.000 0.312 125 T C -1.793 173.032 174.700 0.207 0.000 1.115 125 T CA -0.189 62.004 62.100 0.153 0.000 1.027 125 T CB 1.128 70.045 68.868 0.082 0.000 1.116 125 T HN 0.759 nan 8.240 nan 0.000 0.464 126 Y N 3.506 123.809 120.300 0.005 0.000 2.342 126 Y HA 0.645 5.194 4.550 -0.002 0.000 0.334 126 Y C 0.098 175.970 175.900 -0.047 0.000 1.067 126 Y CA -0.620 57.403 58.100 -0.129 0.000 1.128 126 Y CB 1.598 39.810 38.460 -0.413 0.000 1.200 126 Y HN 0.536 nan 8.280 nan 0.000 0.464 127 S N 8.276 123.572 115.700 -0.673 0.000 2.434 127 S HA 0.345 4.814 4.470 -0.002 0.000 0.318 127 S C -2.007 172.057 174.600 -0.893 0.000 1.062 127 S CA -1.683 56.203 58.200 -0.524 0.000 1.116 127 S CB 0.759 63.871 63.200 -0.147 0.000 0.977 127 S HN 0.666 nan 8.310 nan 0.000 0.480 128 P HA -0.089 nan 4.420 nan 0.000 0.215 128 P C 1.400 178.596 177.300 -0.174 0.000 1.153 128 P CA 1.414 64.355 63.100 -0.266 0.000 0.853 128 P CB 0.102 31.808 31.700 0.011 0.000 0.788 129 A N -0.841 121.895 122.820 -0.141 0.000 1.933 129 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 129 A C 2.014 179.551 177.584 -0.079 0.000 1.175 129 A CA 1.487 53.476 52.037 -0.080 0.000 0.628 129 A CB -1.465 17.498 19.000 -0.061 0.000 0.814 129 A HN 0.160 nan 8.150 nan 0.000 0.444 130 L N -1.294 119.857 121.223 -0.120 0.000 2.585 130 L HA 0.151 4.490 4.340 -0.002 0.000 0.226 130 L C 0.833 177.643 176.870 -0.100 0.000 1.113 130 L CA 0.351 55.145 54.840 -0.077 0.000 0.876 130 L CB -0.471 41.576 42.059 -0.021 0.000 1.072 130 L HN 0.655 nan 8.230 nan 0.000 0.468 131 N N 1.908 120.486 118.700 -0.202 0.000 2.714 131 N HA -0.231 4.508 4.740 -0.002 0.000 0.253 131 N C -0.131 175.346 175.510 -0.054 0.000 1.024 131 N CA 0.419 53.417 53.050 -0.085 0.000 0.726 131 N CB -0.293 38.257 38.487 0.105 0.000 0.908 131 N HN 0.386 nan 8.380 nan 0.000 0.542 132 K N 1.331 121.561 120.400 -0.284 0.000 2.482 132 K HA 0.362 4.681 4.320 -0.002 0.000 0.251 132 K C -0.773 175.699 176.600 -0.213 0.000 0.936 132 K CA -0.729 55.447 56.287 -0.185 0.000 0.791 132 K CB 1.426 33.780 32.500 -0.243 0.000 1.213 132 K HN 0.265 nan 8.250 nan 0.000 0.428 133 M N 4.895 124.419 119.600 -0.127 0.000 2.209 133 M HA 0.400 4.879 4.480 -0.002 0.000 0.355 133 M C -1.697 174.456 176.300 -0.244 0.000 1.171 133 M CA -0.494 54.774 55.300 -0.054 0.000 1.069 133 M CB 0.491 33.113 32.600 0.038 0.000 1.622 133 M HN 0.510 nan 8.290 nan 0.000 0.459 134 F N 4.902 124.833 119.950 -0.032 0.000 2.444 134 F HA 0.595 5.121 4.527 -0.002 0.000 0.342 134 F C 0.080 175.873 175.800 -0.012 0.000 1.121 134 F CA -0.561 57.417 58.000 -0.035 0.000 0.997 134 F CB 1.336 40.316 39.000 -0.034 0.000 1.130 134 F HN 0.778 nan 8.300 nan 0.000 0.454 135 C N 0.828 120.190 119.300 0.103 0.000 3.241 135 C HA 0.710 5.169 4.460 -0.002 0.000 0.312 135 C C -1.011 174.029 174.990 0.083 0.000 1.350 135 C CA -1.104 57.971 59.018 0.095 0.000 1.415 135 C CB 1.463 29.253 27.740 0.083 0.000 1.770 135 C HN 0.818 nan 8.230 nan 0.000 0.466 136 Q N 0.811 120.669 119.800 0.097 0.000 2.222 136 Q HA 0.486 4.825 4.340 -0.002 0.000 0.252 136 Q C -0.381 175.681 176.000 0.104 0.000 0.926 136 Q CA -0.605 55.251 55.803 0.089 0.000 0.899 136 Q CB 1.812 30.599 28.738 0.081 0.000 1.250 136 Q HN 0.764 nan 8.270 nan 0.000 0.441 137 L N 1.858 123.137 121.223 0.093 0.000 2.640 137 L HA -0.119 4.220 4.340 -0.002 0.000 0.280 137 L C 0.497 177.433 176.870 0.110 0.000 1.229 137 L CA 0.840 55.739 54.840 0.098 0.000 0.919 137 L CB 0.076 42.187 42.059 0.087 0.000 1.168 137 L HN 1.060 nan 8.230 nan 0.000 0.496 138 A N 2.859 125.754 122.820 0.126 0.000 2.829 138 A HA -0.210 4.109 4.320 -0.002 0.000 0.267 138 A C 0.485 178.130 177.584 0.101 0.000 1.370 138 A CA 1.346 53.450 52.037 0.111 0.000 0.900 138 A CB -1.542 17.512 19.000 0.090 0.000 1.044 138 A HN 0.664 nan 8.150 nan 0.000 0.691 139 K N 0.241 120.710 120.400 0.116 0.000 2.106 139 K HA 0.495 4.814 4.320 -0.002 0.000 0.246 139 K C 0.354 177.013 176.600 0.099 0.000 0.987 139 K CA -0.150 56.189 56.287 0.088 0.000 0.904 139 K CB 0.519 33.068 32.500 0.083 0.000 1.071 139 K HN 0.308 nan 8.250 nan 0.000 0.453 140 T N 1.252 115.825 114.554 0.032 0.000 2.853 140 T HA 0.070 4.419 4.350 -0.002 0.000 0.298 140 T C -0.043 174.697 174.700 0.066 0.000 0.978 140 T CA 0.061 62.146 62.100 -0.025 0.000 1.152 140 T CB -0.287 68.439 68.868 -0.236 0.000 0.914 140 T HN 0.395 nan 8.240 nan 0.000 0.539 141 C N 7.435 126.845 119.300 0.184 0.000 2.362 141 C HA 0.382 4.841 4.460 -0.002 0.000 0.309 141 C C -2.355 172.840 174.990 0.342 0.000 1.110 141 C CA -1.816 57.377 59.018 0.292 0.000 1.485 141 C CB 0.155 28.172 27.740 0.461 0.000 1.949 141 C HN 0.627 nan 8.230 nan 0.000 0.419 142 P HA 0.281 nan 4.420 nan 0.000 0.276 142 P C -0.625 176.790 177.300 0.191 0.000 1.243 142 P CA 0.189 63.467 63.100 0.298 0.000 0.768 142 P CB 0.740 32.583 31.700 0.239 0.000 0.856 143 V N 5.057 125.051 119.914 0.133 0.000 2.487 143 V HA 0.278 4.397 4.120 -0.002 0.000 0.298 143 V C -0.022 175.993 176.094 -0.130 0.000 1.028 143 V CA -0.543 61.726 62.300 -0.051 0.000 0.860 143 V CB 1.623 33.598 31.823 0.254 0.000 0.991 143 V HN 0.449 nan 8.190 nan 0.000 0.427 144 Q N 4.686 124.311 119.800 -0.290 0.000 2.256 144 Q HA 0.695 5.034 4.340 -0.002 0.000 0.257 144 Q C -1.198 174.745 176.000 -0.095 0.000 0.936 144 Q CA -0.557 55.133 55.803 -0.189 0.000 0.903 144 Q CB 2.398 31.076 28.738 -0.099 0.000 1.263 144 Q HN 0.603 nan 8.270 nan 0.000 0.440 145 L N 2.128 123.306 121.223 -0.074 0.000 2.287 145 L HA 0.488 4.827 4.340 -0.002 0.000 0.287 145 L C -1.098 175.788 176.870 0.027 0.000 1.022 145 L CA -0.623 54.309 54.840 0.154 0.000 0.814 145 L CB 0.520 42.787 42.059 0.347 0.000 1.217 145 L HN 0.523 nan 8.230 nan 0.000 0.420 146 W N 3.879 125.208 121.300 0.049 0.000 2.529 146 W HA 0.652 5.311 4.660 -0.001 0.000 0.321 146 W C -0.456 176.143 176.519 0.133 0.000 1.047 146 W CA -0.734 56.644 57.345 0.055 0.000 1.216 146 W CB 1.940 31.386 29.460 -0.024 0.000 1.357 146 W HN 0.207 nan 8.180 nan 0.000 0.489 147 V N -0.541 119.567 119.914 0.324 0.000 2.925 147 V HA 0.508 4.627 4.120 -0.002 0.000 0.311 147 V C -0.055 176.170 176.094 0.218 0.000 1.104 147 V CA -0.831 61.631 62.300 0.271 0.000 0.954 147 V CB 2.495 34.432 31.823 0.190 0.000 1.022 147 V HN 0.532 nan 8.190 nan 0.000 0.427 148 D N 1.402 121.920 120.400 0.196 0.000 2.213 148 D HA 0.125 4.764 4.640 -0.002 0.000 0.205 148 D C 0.673 177.057 176.300 0.140 0.000 0.961 148 D CA 1.165 55.256 54.000 0.151 0.000 0.853 148 D CB 0.530 41.401 40.800 0.118 0.000 0.967 148 D HN 0.664 nan 8.370 nan 0.000 0.496 149 S N -0.611 115.198 115.700 0.181 0.000 2.542 149 S HA 0.415 4.884 4.470 -0.002 0.000 0.293 149 S C -0.327 174.366 174.600 0.154 0.000 1.089 149 S CA -0.777 57.538 58.200 0.192 0.000 0.961 149 S CB 2.496 65.855 63.200 0.264 0.000 1.062 149 S HN -0.135 nan 8.310 nan 0.000 0.483 150 T N 4.420 119.015 114.554 0.068 0.000 2.761 150 T HA 0.362 4.711 4.350 -0.002 0.000 0.296 150 T C -2.389 172.144 174.700 -0.279 0.000 0.934 150 T CA -0.872 61.196 62.100 -0.054 0.000 1.091 150 T CB 0.249 69.130 68.868 0.023 0.000 0.896 150 T HN 0.281 nan 8.240 nan 0.000 0.515 151 P HA 0.253 nan 4.420 nan 0.000 0.271 151 P C -2.348 174.692 177.300 -0.434 0.000 1.218 151 P CA -1.268 61.188 63.100 -1.072 0.000 0.780 151 P CB -0.274 30.673 31.700 -1.254 0.000 0.901 152 P HA 0.073 nan 4.420 nan 0.000 0.270 152 P C -2.253 175.002 177.300 -0.075 0.000 1.227 152 P CA -0.844 62.193 63.100 -0.106 0.000 0.788 152 P CB -0.964 30.706 31.700 -0.050 0.000 0.926 153 P HA 0.067 nan 4.420 nan 0.000 0.272 153 P C 0.666 177.956 177.300 -0.018 0.000 1.223 153 P CA 0.488 63.583 63.100 -0.007 0.000 0.784 153 P CB 0.465 32.159 31.700 -0.010 0.000 0.923 154 G N 0.659 109.453 108.800 -0.010 0.000 2.213 154 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.236 154 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.236 154 G C 0.329 175.215 174.900 -0.025 0.000 0.991 154 G CA 0.099 45.188 45.100 -0.018 0.000 0.629 154 G HN 0.671 nan 8.290 nan 0.000 0.517 155 T N 2.440 116.975 114.554 -0.032 0.000 2.926 155 T HA 0.532 4.881 4.350 -0.002 0.000 0.307 155 T C 0.640 175.332 174.700 -0.015 0.000 1.059 155 T CA 0.293 62.350 62.100 -0.073 0.000 1.122 155 T CB 0.717 69.464 68.868 -0.202 0.000 0.972 155 T HN 0.504 nan 8.240 nan 0.000 0.545 156 R N 0.993 121.466 120.500 -0.045 0.000 2.854 156 R HA 0.716 5.055 4.340 -0.002 0.000 0.271 156 R C -1.505 174.775 176.300 -0.033 0.000 0.994 156 R CA -0.992 55.097 56.100 -0.019 0.000 0.945 156 R CB 1.789 32.074 30.300 -0.026 0.000 1.194 156 R HN 0.326 nan 8.270 nan 0.000 0.476 157 V N 1.918 121.834 119.914 0.003 0.000 2.444 157 V HA 0.439 4.558 4.120 -0.002 0.000 0.294 157 V C -0.123 176.005 176.094 0.056 0.000 1.022 157 V CA -0.788 61.527 62.300 0.024 0.000 0.850 157 V CB 1.555 33.431 31.823 0.089 0.000 0.992 157 V HN 0.618 nan 8.190 nan 0.000 0.426 158 R N 3.309 123.844 120.500 0.058 0.000 2.664 158 R HA 0.864 5.203 4.340 -0.002 0.000 0.286 158 R C -0.678 175.679 176.300 0.095 0.000 0.967 158 R CA -0.352 55.787 56.100 0.065 0.000 0.933 158 R CB 1.883 32.201 30.300 0.029 0.000 1.146 158 R HN 0.811 nan 8.270 nan 0.000 0.468 159 A N 4.624 127.489 122.820 0.075 0.000 2.386 159 A HA 0.681 5.000 4.320 -0.002 0.000 0.311 159 A C -1.129 176.429 177.584 -0.043 0.000 1.068 159 A CA -0.804 51.225 52.037 -0.014 0.000 0.743 159 A CB 1.732 20.641 19.000 -0.151 0.000 1.258 159 A HN 0.803 nan 8.150 nan 0.000 0.429 160 M N 2.006 121.555 119.600 -0.085 0.000 2.413 160 M HA 0.659 5.138 4.480 -0.002 0.000 0.287 160 M C -1.386 174.840 176.300 -0.123 0.000 1.186 160 M CA -0.461 54.791 55.300 -0.079 0.000 0.927 160 M CB 1.997 34.567 32.600 -0.050 0.000 1.715 160 M HN 1.059 nan 8.290 nan 0.000 0.478 161 A N 4.664 127.408 122.820 -0.126 0.000 2.325 161 A HA 0.916 5.235 4.320 -0.002 0.000 0.333 161 A C -0.974 176.493 177.584 -0.194 0.000 1.155 161 A CA -0.744 51.195 52.037 -0.163 0.000 0.814 161 A CB 0.768 19.682 19.000 -0.143 0.000 1.206 161 A HN 0.953 nan 8.150 nan 0.000 0.482 162 I N -1.916 118.528 120.570 -0.209 0.000 2.802 162 I HA 0.564 4.732 4.170 -0.002 0.000 0.298 162 I C -1.373 174.629 176.117 -0.192 0.000 1.176 162 I CA -1.025 60.164 61.300 -0.185 0.000 1.025 162 I CB 1.668 39.622 38.000 -0.076 0.000 1.243 162 I HN 0.618 nan 8.210 nan 0.000 0.424 163 Y N 3.172 123.464 120.300 -0.013 0.000 2.511 163 Y HA 0.124 4.673 4.550 -0.002 0.000 0.332 163 Y C 1.588 177.495 175.900 0.012 0.000 1.177 163 Y CA 0.170 58.274 58.100 0.006 0.000 1.422 163 Y CB 1.122 39.610 38.460 0.047 0.000 1.271 163 Y HN 0.672 nan 8.280 nan 0.000 0.550 164 K N 1.818 122.324 120.400 0.177 0.000 2.025 164 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 164 K C -0.027 176.627 176.600 0.089 0.000 1.049 164 K CA 0.972 57.313 56.287 0.091 0.000 0.933 164 K CB 0.074 32.608 32.500 0.056 0.000 0.714 164 K HN 0.721 nan 8.250 nan 0.000 0.438 165 Q N 0.644 120.515 119.800 0.119 0.000 2.337 165 Q HA -0.028 4.311 4.340 -0.002 0.000 0.270 165 Q C 1.143 177.154 176.000 0.019 0.000 1.002 165 Q CA 0.135 55.966 55.803 0.047 0.000 0.888 165 Q CB 1.380 30.130 28.738 0.021 0.000 1.222 165 Q HN 0.339 nan 8.270 nan 0.000 0.400 166 S N 1.659 117.344 115.700 -0.025 0.000 2.399 166 S HA -0.214 4.255 4.470 -0.002 0.000 0.231 166 S C 1.416 175.979 174.600 -0.062 0.000 1.022 166 S CA 1.224 59.407 58.200 -0.028 0.000 0.983 166 S CB -0.034 63.146 63.200 -0.032 0.000 0.803 166 S HN 0.778 nan 8.310 nan 0.000 0.480 167 Q N 0.616 120.315 119.800 -0.167 0.000 2.373 167 Q HA 0.077 4.416 4.340 -0.002 0.000 0.206 167 Q C 0.219 176.054 176.000 -0.275 0.000 0.942 167 Q CA 0.848 56.510 55.803 -0.236 0.000 0.953 167 Q CB -0.735 27.811 28.738 -0.320 0.000 1.022 167 Q HN 0.892 nan 8.270 nan 0.000 0.502 168 H N -1.225 117.824 119.070 -0.035 0.000 3.535 168 H HA 0.323 4.878 4.556 -0.002 0.000 0.260 168 H C 1.561 176.932 175.328 0.071 0.000 1.173 168 H CA -0.192 55.816 56.048 -0.068 0.000 1.168 168 H CB 0.584 30.211 29.762 -0.225 0.000 1.568 168 H HN 0.038 nan 8.280 nan 0.000 0.602 169 M N 0.674 120.379 119.600 0.175 0.000 2.144 169 M HA -0.159 4.320 4.480 -0.002 0.000 0.260 169 M C 2.332 178.710 176.300 0.130 0.000 1.067 169 M CA 2.176 57.565 55.300 0.148 0.000 1.095 169 M CB -0.404 32.241 32.600 0.074 0.000 1.365 169 M HN 0.348 nan 8.290 nan 0.000 0.406 170 T N -2.356 112.262 114.554 0.106 0.000 2.995 170 T HA -0.073 4.276 4.350 -0.002 0.000 0.269 170 T C 0.679 175.444 174.700 0.108 0.000 1.091 170 T CA 0.371 62.523 62.100 0.087 0.000 1.128 170 T CB -0.292 68.614 68.868 0.063 0.000 0.891 170 T HN 0.420 nan 8.240 nan 0.000 0.492 171 E N 1.559 121.853 120.200 0.156 0.000 2.257 171 E HA 0.317 4.666 4.350 -0.002 0.000 0.278 171 E C -0.705 176.022 176.600 0.212 0.000 1.049 171 E CA -0.545 55.954 56.400 0.166 0.000 0.876 171 E CB 0.911 30.684 29.700 0.123 0.000 1.035 171 E HN 0.136 nan 8.360 nan 0.000 0.419 172 V N 5.128 125.101 119.914 0.097 0.000 2.599 172 V HA -0.039 4.080 4.120 -0.002 0.000 0.300 172 V C 0.249 176.340 176.094 -0.004 0.000 1.034 172 V CA -0.173 62.123 62.300 -0.008 0.000 1.115 172 V CB 1.049 32.814 31.823 -0.096 0.000 0.934 172 V HN 0.463 nan 8.190 nan 0.000 0.485 173 V N 7.721 127.541 119.914 -0.157 0.000 2.488 173 V HA 0.451 4.570 4.120 -0.002 0.000 0.277 173 V C 0.449 176.489 176.094 -0.089 0.000 1.046 173 V CA -0.116 62.035 62.300 -0.249 0.000 0.986 173 V CB 0.478 32.011 31.823 -0.483 0.000 0.989 173 V HN 1.077 nan 8.190 nan 0.000 0.475 174 R N 3.881 124.389 120.500 0.013 0.000 2.795 174 R HA 0.692 5.031 4.340 -0.002 0.000 0.268 174 R C -0.799 175.556 176.300 0.091 0.000 1.041 174 R CA -1.234 54.929 56.100 0.105 0.000 0.927 174 R CB 1.749 32.133 30.300 0.140 0.000 1.235 174 R HN 0.428 nan 8.270 nan 0.000 0.463 175 R N 0.100 120.662 120.500 0.103 0.000 2.707 175 R HA 0.246 4.585 4.340 -0.002 0.000 0.270 175 R C 0.334 176.694 176.300 0.098 0.000 1.083 175 R CA -0.249 55.901 56.100 0.083 0.000 1.182 175 R CB 0.445 30.795 30.300 0.082 0.000 1.084 175 R HN 0.791 nan 8.270 nan 0.000 0.528 176 C N 0.295 119.665 119.300 0.116 0.000 2.500 176 C HA 0.344 4.803 4.460 -0.002 0.000 0.367 176 C C -1.273 173.806 174.990 0.148 0.000 1.283 176 C CA -1.741 57.359 59.018 0.137 0.000 2.456 176 C CB 0.996 28.843 27.740 0.177 0.000 2.457 176 C HN 0.586 nan 8.230 nan 0.000 0.632 177 P HA -0.203 nan 4.420 nan 0.000 0.215 177 P C 1.516 178.889 177.300 0.121 0.000 1.157 177 P CA 2.349 65.510 63.100 0.103 0.000 0.874 177 P CB -0.318 31.433 31.700 0.085 0.000 0.790 178 H N -0.907 118.195 119.070 0.053 0.000 2.321 178 H HA -0.203 4.352 4.556 -0.002 0.000 0.295 178 H C 1.715 177.001 175.328 -0.071 0.000 1.102 178 H CA 2.130 58.169 56.048 -0.015 0.000 1.266 178 H CB -0.916 28.829 29.762 -0.027 0.000 1.363 178 H HN 0.261 nan 8.280 nan 0.000 0.492 179 H N -0.629 118.340 119.070 -0.169 0.000 2.512 179 H HA 0.082 4.637 4.556 -0.002 0.000 0.279 179 H C 2.293 177.555 175.328 -0.109 0.000 0.999 179 H CA 0.826 56.745 56.048 -0.216 0.000 1.283 179 H CB 0.186 29.894 29.762 -0.089 0.000 1.421 179 H HN 0.521 nan 8.280 nan 0.000 0.554 180 E N 1.282 121.515 120.200 0.055 0.000 2.007 180 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 180 E C 1.608 178.201 176.600 -0.012 0.000 0.999 180 E CA 0.707 57.125 56.400 0.030 0.000 0.811 180 E CB 0.087 29.814 29.700 0.045 0.000 0.762 180 E HN 0.244 nan 8.360 nan 0.000 0.450 181 R N 0.116 120.604 120.500 -0.020 0.000 2.423 181 R HA 0.082 4.421 4.340 -0.002 0.000 0.248 181 R C -0.562 175.702 176.300 -0.060 0.000 1.019 181 R CA -0.380 55.702 56.100 -0.030 0.000 1.119 181 R CB -0.413 29.880 30.300 -0.012 0.000 1.176 181 R HN 0.113 nan 8.270 nan 0.000 0.526 182 C N 0.824 120.063 119.300 -0.102 0.000 2.499 182 C HA 0.228 4.687 4.460 -0.002 0.000 0.386 182 C C 0.723 175.663 174.990 -0.084 0.000 1.293 182 C CA -0.336 58.592 59.018 -0.149 0.000 1.884 182 C CB 0.485 28.057 27.740 -0.281 0.000 2.509 182 C HN 0.441 nan 8.230 nan 0.000 0.566 183 S N 4.060 119.720 115.700 -0.065 0.000 4.051 183 S HA 0.041 4.510 4.470 -0.002 0.000 0.215 183 S C 0.530 175.108 174.600 -0.037 0.000 1.289 183 S CA 0.126 58.300 58.200 -0.044 0.000 0.907 183 S CB -0.548 62.632 63.200 -0.033 0.000 1.603 183 S HN 0.917 nan 8.310 nan 0.000 0.453 184 D N -0.563 119.815 120.400 -0.036 0.000 2.501 184 D HA 0.088 4.727 4.640 -0.002 0.000 0.224 184 D C 0.434 176.719 176.300 -0.025 0.000 1.202 184 D CA -0.344 53.644 54.000 -0.020 0.000 0.829 184 D CB -0.007 40.791 40.800 -0.003 0.000 1.023 184 D HN 0.263 nan 8.370 nan 0.000 0.499 185 S N 0.942 116.618 115.700 -0.040 0.000 2.537 185 S HA 0.064 4.533 4.470 -0.002 0.000 0.286 185 S C 0.753 175.327 174.600 -0.044 0.000 1.299 185 S CA -0.139 58.027 58.200 -0.056 0.000 1.067 185 S CB 0.588 63.749 63.200 -0.064 0.000 0.864 185 S HN 0.316 nan 8.310 nan 0.000 0.494 186 D N 2.743 123.112 120.400 -0.052 0.000 2.340 186 D HA 0.201 4.840 4.640 -0.002 0.000 0.217 186 D C 1.286 177.566 176.300 -0.034 0.000 1.081 186 D CA 0.531 54.513 54.000 -0.030 0.000 0.842 186 D CB -0.550 40.243 40.800 -0.012 0.000 0.934 186 D HN 0.899 nan 8.370 nan 0.000 0.511 187 G N 0.163 108.929 108.800 -0.056 0.000 2.179 187 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.260 187 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.260 187 G C 0.756 175.620 174.900 -0.059 0.000 0.977 187 G CA 0.655 45.724 45.100 -0.052 0.000 0.641 187 G HN 0.436 nan 8.290 nan 0.000 0.533 188 L N -0.594 120.582 121.223 -0.078 0.000 2.641 188 L HA 0.598 4.937 4.340 -0.002 0.000 0.207 188 L C 1.806 178.511 176.870 -0.276 0.000 1.049 188 L CA 0.484 55.288 54.840 -0.059 0.000 0.866 188 L CB -0.244 41.862 42.059 0.078 0.000 1.264 188 L HN 0.352 nan 8.230 nan 0.000 0.483 189 A N 1.273 123.785 122.820 -0.514 0.000 2.440 189 A HA 0.447 4.766 4.320 -0.002 0.000 0.251 189 A C -2.343 174.801 177.584 -0.734 0.000 1.089 189 A CA -0.870 50.463 52.037 -1.173 0.000 0.779 189 A CB -0.491 17.986 19.000 -0.872 0.000 1.022 189 A HN -0.048 nan 8.150 nan 0.000 0.492 190 P HA 0.214 nan 4.420 nan 0.000 0.271 190 P C -1.980 175.110 177.300 -0.349 0.000 1.216 190 P CA -1.131 61.648 63.100 -0.535 0.000 0.776 190 P CB 0.370 31.654 31.700 -0.692 0.000 0.881 191 P HA -0.200 nan 4.420 nan 0.000 0.217 191 P C 1.171 178.442 177.300 -0.049 0.000 1.148 191 P CA 1.606 64.643 63.100 -0.105 0.000 0.828 191 P CB -0.060 31.599 31.700 -0.068 0.000 0.783 192 Q N -2.242 117.539 119.800 -0.032 0.000 2.311 192 Q HA -0.056 4.283 4.340 -0.002 0.000 0.203 192 Q C 0.528 176.570 176.000 0.070 0.000 0.954 192 Q CA 0.293 56.125 55.803 0.049 0.000 0.885 192 Q CB -0.276 28.528 28.738 0.109 0.000 0.963 192 Q HN 0.552 nan 8.270 nan 0.000 0.471 193 H N 0.648 119.572 119.070 -0.244 0.000 2.886 193 H HA -0.044 4.511 4.556 -0.001 0.000 0.329 193 H C 0.977 176.286 175.328 -0.031 0.000 1.044 193 H CA -0.537 55.412 56.048 -0.166 0.000 1.456 193 H CB 1.334 30.980 29.762 -0.195 0.000 1.464 193 H HN 0.104 nan 8.280 nan 0.000 0.573 194 L N 4.988 126.267 121.223 0.094 0.000 2.044 194 L HA 0.066 4.405 4.340 -0.002 0.000 0.205 194 L C 0.512 177.389 176.870 0.011 0.000 1.075 194 L CA 1.521 56.396 54.840 0.058 0.000 0.747 194 L CB 0.185 42.273 42.059 0.049 0.000 0.903 194 L HN 0.470 nan 8.230 nan 0.000 0.435 195 I N 0.877 121.440 120.570 -0.012 0.000 2.331 195 I HA 0.309 4.478 4.170 -0.002 0.000 0.292 195 I C 0.007 176.215 176.117 0.151 0.000 0.998 195 I CA -0.354 60.878 61.300 -0.113 0.000 1.267 195 I CB 1.006 38.868 38.000 -0.230 0.000 1.386 195 I HN 0.123 nan 8.210 nan 0.000 0.476 196 R N 4.182 124.767 120.500 0.143 0.000 2.888 196 R HA 0.805 5.144 4.340 -0.002 0.000 0.266 196 R C -1.398 175.040 176.300 0.231 0.000 1.020 196 R CA -1.020 55.261 56.100 0.303 0.000 0.963 196 R CB 2.726 33.148 30.300 0.202 0.000 1.197 196 R HN 0.293 nan 8.270 nan 0.000 0.481 197 V N 1.645 121.666 119.914 0.178 0.000 2.487 197 V HA 0.225 4.344 4.120 -0.002 0.000 0.298 197 V C -0.304 175.814 176.094 0.041 0.000 1.028 197 V CA -0.682 61.625 62.300 0.013 0.000 0.860 197 V CB 1.617 33.365 31.823 -0.125 0.000 0.991 197 V HN 0.814 nan 8.190 nan 0.000 0.427 198 E N 3.175 123.393 120.200 0.030 0.000 2.212 198 E HA 0.654 5.003 4.350 -0.002 0.000 0.270 198 E C 0.579 177.197 176.600 0.031 0.000 0.956 198 E CA -0.216 56.211 56.400 0.046 0.000 0.825 198 E CB 1.760 31.495 29.700 0.059 0.000 1.167 198 E HN 1.047 nan 8.360 nan 0.000 0.400 199 G N 2.324 111.139 108.800 0.024 0.000 2.246 199 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.273 199 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.273 199 G C -0.495 174.388 174.900 -0.028 0.000 1.055 199 G CA 0.338 45.444 45.100 0.010 0.000 0.851 199 G HN 0.633 nan 8.290 nan 0.000 0.500 200 N N -0.732 117.949 118.700 -0.030 0.000 2.699 200 N HA 0.259 4.998 4.740 -0.002 0.000 0.271 200 N C 0.765 176.254 175.510 -0.034 0.000 1.216 200 N CA -0.713 52.305 53.050 -0.054 0.000 0.844 200 N CB 1.016 39.448 38.487 -0.090 0.000 1.462 200 N HN -0.035 nan 8.380 nan 0.000 0.555 201 L N 2.709 123.914 121.223 -0.029 0.000 2.551 201 L HA 0.178 4.517 4.340 -0.002 0.000 0.228 201 L C 1.812 178.669 176.870 -0.022 0.000 1.153 201 L CA 0.991 55.821 54.840 -0.016 0.000 0.851 201 L CB -0.003 42.046 42.059 -0.016 0.000 0.959 201 L HN 0.398 nan 8.230 nan 0.000 0.451 202 R N -1.492 118.983 120.500 -0.041 0.000 2.388 202 R HA 0.176 4.515 4.340 -0.002 0.000 0.247 202 R C 0.294 176.556 176.300 -0.063 0.000 0.931 202 R CA -0.245 55.828 56.100 -0.046 0.000 1.082 202 R CB 0.253 30.520 30.300 -0.055 0.000 1.135 202 R HN 0.073 nan 8.270 nan 0.000 0.525 203 V N 1.757 121.629 119.914 -0.069 0.000 2.763 203 V HA -0.019 4.100 4.120 -0.002 0.000 0.306 203 V C -0.041 175.968 176.094 -0.143 0.000 1.059 203 V CA 0.386 62.603 62.300 -0.138 0.000 1.138 203 V CB 1.160 32.903 31.823 -0.134 0.000 0.940 203 V HN 0.275 nan 8.190 nan 0.000 0.489 204 E N 4.736 124.785 120.200 -0.253 0.000 2.256 204 E HA 0.438 4.787 4.350 -0.002 0.000 0.268 204 E C -1.980 174.435 176.600 -0.309 0.000 0.877 204 E CA -0.673 55.630 56.400 -0.162 0.000 0.757 204 E CB 1.633 31.284 29.700 -0.082 0.000 1.183 204 E HN 0.714 nan 8.360 nan 0.000 0.418 205 Y N 2.562 122.860 120.300 -0.002 0.000 2.446 205 Y HA 0.529 5.078 4.550 -0.002 0.000 0.338 205 Y C -0.437 175.501 175.900 0.063 0.000 1.055 205 Y CA -0.911 57.199 58.100 0.017 0.000 1.101 205 Y CB 1.738 40.105 38.460 -0.155 0.000 1.221 205 Y HN 0.443 nan 8.280 nan 0.000 0.460 206 L N 2.972 124.390 121.223 0.324 0.000 2.408 206 L HA 0.594 4.933 4.340 -0.002 0.000 0.268 206 L C -1.698 175.379 176.870 0.346 0.000 0.986 206 L CA -0.525 54.466 54.840 0.251 0.000 0.820 206 L CB 1.772 43.920 42.059 0.148 0.000 1.303 206 L HN 0.511 nan 8.230 nan 0.000 0.411 207 D N 3.395 123.964 120.400 0.283 0.000 2.414 207 D HA 0.206 4.845 4.640 -0.002 0.000 0.232 207 D C -0.895 175.516 176.300 0.184 0.000 1.070 207 D CA -0.063 54.136 54.000 0.331 0.000 0.839 207 D CB 1.503 42.502 40.800 0.332 0.000 1.079 207 D HN 0.518 nan 8.370 nan 0.000 0.521 208 D N 1.956 122.429 120.400 0.122 0.000 2.412 208 D HA -0.049 4.590 4.640 -0.002 0.000 0.257 208 D C 1.571 177.835 176.300 -0.060 0.000 1.217 208 D CA -0.049 53.959 54.000 0.014 0.000 0.897 208 D CB 0.917 41.694 40.800 -0.038 0.000 1.132 208 D HN 0.451 nan 8.370 nan 0.000 0.493 209 R N 3.410 123.876 120.500 -0.057 0.000 2.127 209 R HA -0.194 4.145 4.340 -0.002 0.000 0.238 209 R C 0.692 176.816 176.300 -0.293 0.000 1.134 209 R CA 1.470 57.516 56.100 -0.090 0.000 0.975 209 R CB -0.248 30.029 30.300 -0.038 0.000 0.865 209 R HN 0.421 nan 8.270 nan 0.000 0.447 210 N N -0.130 118.369 118.700 -0.335 0.000 2.508 210 N HA -0.054 4.685 4.740 -0.002 0.000 0.186 210 N C 1.385 176.491 175.510 -0.674 0.000 1.034 210 N CA 1.116 53.902 53.050 -0.441 0.000 0.885 210 N CB 0.354 38.708 38.487 -0.221 0.000 1.135 210 N HN 0.361 nan 8.380 nan 0.000 0.435 211 T N -2.357 111.928 114.554 -0.447 0.000 3.067 211 T HA 0.136 4.485 4.350 -0.002 0.000 0.257 211 T C 0.633 175.203 174.700 -0.218 0.000 1.105 211 T CA 0.157 62.073 62.100 -0.308 0.000 1.104 211 T CB -0.431 68.364 68.868 -0.120 0.000 0.925 211 T HN 0.323 nan 8.240 nan 0.000 0.498 212 F N -0.897 119.043 119.950 -0.017 0.000 2.748 212 F HA -0.180 4.346 4.527 -0.002 0.000 0.370 212 F C 0.768 176.488 175.800 -0.133 0.000 0.620 212 F CA -0.164 57.813 58.000 -0.038 0.000 1.233 212 F CB -1.599 37.374 39.000 -0.045 0.000 1.708 212 F HN 0.134 nan 8.300 nan 0.000 0.298 213 R N 1.282 121.780 120.500 -0.003 0.000 2.679 213 R HA 0.256 4.595 4.340 -0.002 0.000 0.268 213 R C 0.011 176.273 176.300 -0.064 0.000 1.044 213 R CA 0.339 56.375 56.100 -0.107 0.000 1.105 213 R CB 0.162 30.427 30.300 -0.059 0.000 0.989 213 R HN 0.056 nan 8.270 nan 0.000 0.447 214 H N -0.198 118.795 119.070 -0.129 0.000 2.479 214 H HA 0.537 5.092 4.556 -0.001 0.000 0.335 214 H C -0.186 175.040 175.328 -0.170 0.000 1.142 214 H CA -0.603 55.256 56.048 -0.315 0.000 1.234 214 H CB 1.657 30.903 29.762 -0.859 0.000 1.503 214 H HN 0.670 nan 8.280 nan 0.000 0.510 215 S N 0.848 116.616 115.700 0.113 0.000 2.547 215 S HA 0.501 4.970 4.470 -0.002 0.000 0.270 215 S C -1.251 173.453 174.600 0.175 0.000 1.150 215 S CA -0.877 57.386 58.200 0.106 0.000 0.850 215 S CB 1.816 65.053 63.200 0.062 0.000 1.118 215 S HN 0.427 nan 8.310 nan 0.000 0.461 216 V N 1.602 121.560 119.914 0.074 0.000 2.588 216 V HA 0.906 5.025 4.120 -0.002 0.000 0.304 216 V C -1.044 175.005 176.094 -0.076 0.000 1.042 216 V CA -0.411 61.824 62.300 -0.109 0.000 0.877 216 V CB 1.461 33.200 31.823 -0.140 0.000 0.996 216 V HN 1.266 nan 8.190 nan 0.000 0.425 217 V N 7.326 127.148 119.914 -0.152 0.000 2.876 217 V HA 0.913 5.031 4.120 -0.002 0.000 0.312 217 V C -0.886 175.140 176.094 -0.113 0.000 1.085 217 V CA 0.236 62.490 62.300 -0.076 0.000 0.945 217 V CB 2.303 34.099 31.823 -0.044 0.000 1.017 217 V HN 1.374 nan 8.190 nan 0.000 0.428 218 V N 3.197 123.067 119.914 -0.074 0.000 3.130 218 V HA 0.809 4.928 4.120 -0.002 0.000 0.310 218 V C -2.968 173.091 176.094 -0.059 0.000 1.158 218 V CA -2.711 59.536 62.300 -0.090 0.000 1.029 218 V CB 1.851 33.601 31.823 -0.122 0.000 1.057 218 V HN 0.740 nan 8.190 nan 0.000 0.436 219 P HA 0.231 nan 4.420 nan 0.000 0.271 219 P C -1.335 175.935 177.300 -0.050 0.000 1.216 219 P CA 0.168 63.240 63.100 -0.046 0.000 0.776 219 P CB 0.063 31.725 31.700 -0.064 0.000 0.881 220 Y N 3.212 123.444 120.300 -0.113 0.000 2.377 220 Y HA 0.211 4.760 4.550 -0.001 0.000 0.330 220 Y C 0.089 175.915 175.900 -0.122 0.000 1.108 220 Y CA 0.413 58.437 58.100 -0.126 0.000 1.308 220 Y CB 0.531 38.899 38.460 -0.154 0.000 1.216 220 Y HN 0.314 nan 8.280 nan 0.000 0.518 221 E N 7.691 127.279 120.200 -1.021 0.000 2.266 221 E HA 0.339 4.688 4.350 -0.002 0.000 0.268 221 E C -2.644 173.351 176.600 -1.008 0.000 0.879 221 E CA -2.302 53.638 56.400 -0.766 0.000 0.762 221 E CB 1.724 31.171 29.700 -0.423 0.000 1.199 221 E HN 0.527 nan 8.360 nan 0.000 0.422 222 P HA 0.064 nan 4.420 nan 0.000 0.270 222 P C -2.457 174.671 177.300 -0.288 0.000 1.227 222 P CA -0.800 62.115 63.100 -0.309 0.000 0.788 222 P CB -0.290 31.331 31.700 -0.132 0.000 0.926 223 P HA -0.026 nan 4.420 nan 0.000 0.264 223 P C -0.049 177.142 177.300 -0.181 0.000 1.183 223 P CA 0.590 63.562 63.100 -0.214 0.000 0.763 223 P CB 0.232 31.817 31.700 -0.192 0.000 0.807 224 E N 1.275 121.362 120.200 -0.188 0.000 2.409 224 E HA 0.033 4.382 4.350 -0.002 0.000 0.257 224 E C 0.177 176.710 176.600 -0.112 0.000 1.150 224 E CA -0.406 55.907 56.400 -0.146 0.000 0.942 224 E CB 0.494 30.107 29.700 -0.145 0.000 0.979 224 E HN 0.175 nan 8.360 nan 0.000 0.447 225 V N 1.214 121.077 119.914 -0.085 0.000 2.599 225 V HA 0.268 4.387 4.120 -0.002 0.000 0.300 225 V C 1.150 177.212 176.094 -0.054 0.000 1.034 225 V CA 1.590 63.853 62.300 -0.062 0.000 1.115 225 V CB -0.031 31.764 31.823 -0.048 0.000 0.934 225 V HN 0.900 nan 8.190 nan 0.000 0.485 226 G N 3.870 112.644 108.800 -0.043 0.000 2.136 226 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.242 226 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.242 226 G C 0.220 175.097 174.900 -0.039 0.000 0.989 226 G CA 0.424 45.507 45.100 -0.029 0.000 0.682 226 G HN 1.606 nan 8.290 nan 0.000 0.522 227 S N -0.958 114.699 115.700 -0.072 0.000 2.540 227 S HA 0.588 5.057 4.470 -0.002 0.000 0.275 227 S C -0.083 174.419 174.600 -0.163 0.000 1.123 227 S CA -0.166 57.965 58.200 -0.115 0.000 0.907 227 S CB 1.445 64.551 63.200 -0.156 0.000 1.081 227 S HN 0.064 nan 8.310 nan 0.000 0.476 228 D N 1.690 121.957 120.400 -0.222 0.000 2.340 228 D HA 0.200 4.838 4.640 -0.002 0.000 0.217 228 D C 0.584 176.531 176.300 -0.590 0.000 1.081 228 D CA 0.335 54.184 54.000 -0.253 0.000 0.842 228 D CB -0.073 40.705 40.800 -0.036 0.000 0.934 228 D HN 0.603 nan 8.370 nan 0.000 0.511 229 C N -1.676 117.180 119.300 -0.741 0.000 3.154 229 C HA 0.729 5.188 4.460 -0.002 0.000 0.312 229 C C -0.009 174.679 174.990 -0.503 0.000 1.349 229 C CA -0.731 57.742 59.018 -0.908 0.000 1.518 229 C CB 1.480 28.152 27.740 -1.779 0.000 1.934 229 C HN -0.051 nan 8.230 nan 0.000 0.462 230 T N 2.165 116.483 114.554 -0.392 0.000 2.767 230 T HA 0.592 4.941 4.350 -0.002 0.000 0.284 230 T C -0.075 174.466 174.700 -0.265 0.000 0.973 230 T CA 0.182 62.103 62.100 -0.297 0.000 0.996 230 T CB 1.089 69.794 68.868 -0.272 0.000 0.927 230 T HN 0.862 nan 8.240 nan 0.000 0.456 231 T N 4.209 118.597 114.554 -0.277 0.000 2.794 231 T HA 0.597 4.946 4.350 -0.002 0.000 0.280 231 T C -0.035 174.461 174.700 -0.339 0.000 0.987 231 T CA -0.501 61.438 62.100 -0.269 0.000 0.993 231 T CB 0.624 69.332 68.868 -0.266 0.000 0.939 231 T HN 0.410 nan 8.240 nan 0.000 0.449 232 I N 2.932 123.333 120.570 -0.283 0.000 2.474 232 I HA 0.297 4.466 4.170 -0.002 0.000 0.294 232 I C -0.417 175.502 176.117 -0.330 0.000 1.005 232 I CA -1.008 60.059 61.300 -0.389 0.000 1.113 232 I CB 1.473 39.214 38.000 -0.433 0.000 1.289 232 I HN 0.530 nan 8.210 nan 0.000 0.436 233 H N 6.067 124.960 119.070 -0.296 0.000 2.641 233 H HA 0.340 4.895 4.556 -0.002 0.000 0.295 233 H C -0.967 174.239 175.328 -0.202 0.000 1.070 233 H CA -0.395 55.558 56.048 -0.159 0.000 1.257 233 H CB 0.281 29.997 29.762 -0.077 0.000 1.393 233 H HN 0.304 nan 8.280 nan 0.000 0.464 234 Y N 1.408 121.824 120.300 0.193 0.000 2.354 234 Y HA 0.249 4.798 4.550 -0.001 0.000 0.322 234 Y C 0.816 176.766 175.900 0.084 0.000 1.253 234 Y CA -0.367 57.788 58.100 0.092 0.000 1.272 234 Y CB 1.195 39.703 38.460 0.080 0.000 1.255 234 Y HN 0.485 nan 8.280 nan 0.000 0.500 235 N N 0.857 119.656 118.700 0.164 0.000 2.352 235 N HA 0.271 5.010 4.740 -0.002 0.000 0.291 235 N C -2.050 173.455 175.510 -0.008 0.000 1.040 235 N CA -0.722 52.405 53.050 0.128 0.000 0.864 235 N CB 1.320 39.869 38.487 0.103 0.000 1.440 235 N HN 0.436 nan 8.380 nan 0.000 0.483 236 Y N 2.248 122.621 120.300 0.123 0.000 2.385 236 Y HA 0.240 4.789 4.550 -0.001 0.000 0.341 236 Y C 0.750 176.671 175.900 0.036 0.000 0.965 236 Y CA -0.752 57.393 58.100 0.075 0.000 1.180 236 Y CB 0.980 39.473 38.460 0.055 0.000 1.139 236 Y HN 0.440 nan 8.280 nan 0.000 0.502 237 M N 2.589 122.251 119.600 0.104 0.000 2.652 237 M HA 0.172 4.651 4.480 -0.002 0.000 0.226 237 M C -0.599 175.652 176.300 -0.081 0.000 1.244 237 M CA 0.212 55.538 55.300 0.042 0.000 0.986 237 M CB -0.952 31.674 32.600 0.042 0.000 1.666 237 M HN 0.558 nan 8.290 nan 0.000 0.460 238 C N 0.794 120.034 119.300 -0.099 0.000 3.113 238 C HA 0.372 4.830 4.460 -0.002 0.000 0.376 238 C C -0.404 174.505 174.990 -0.136 0.000 1.077 238 C CA -1.233 57.620 59.018 -0.277 0.000 1.253 238 C CB 1.644 29.300 27.740 -0.138 0.000 1.637 238 C HN 0.463 nan 8.230 nan 0.000 0.535 239 N N 1.842 120.444 118.700 -0.162 0.000 2.525 239 N HA 0.146 4.885 4.740 -0.002 0.000 0.271 239 N C 1.015 176.517 175.510 -0.013 0.000 1.194 239 N CA 0.099 53.125 53.050 -0.039 0.000 0.964 239 N CB 1.509 40.002 38.487 0.011 0.000 1.126 239 N HN 0.711 nan 8.380 nan 0.000 0.452 240 S N 0.451 116.149 115.700 -0.004 0.000 2.399 240 S HA -0.143 4.326 4.470 -0.002 0.000 0.231 240 S C 1.959 176.574 174.600 0.026 0.000 1.022 240 S CA 1.332 59.535 58.200 0.005 0.000 0.983 240 S CB -0.107 63.085 63.200 -0.012 0.000 0.803 240 S HN 0.761 nan 8.310 nan 0.000 0.480 241 S N 0.270 115.988 115.700 0.030 0.000 2.428 241 S HA -0.011 4.458 4.470 -0.002 0.000 0.230 241 S C 0.920 175.547 174.600 0.045 0.000 1.014 241 S CA -0.013 58.209 58.200 0.037 0.000 0.957 241 S CB -0.980 62.245 63.200 0.042 0.000 0.784 241 S HN 0.428 nan 8.310 nan 0.000 0.499 242 C N 4.971 124.304 119.300 0.055 0.000 2.255 242 C HA 0.118 4.577 4.460 -0.002 0.000 0.401 242 C C 1.101 176.131 174.990 0.067 0.000 1.529 242 C CA -0.441 58.626 59.018 0.082 0.000 1.418 242 C CB -2.021 25.774 27.740 0.090 0.000 2.522 242 C HN 0.712 nan 8.230 nan 0.000 0.616 243 M N 3.335 122.970 119.600 0.058 0.000 2.217 243 M HA 0.524 5.003 4.480 -0.002 0.000 0.354 243 M C 1.037 177.366 176.300 0.049 0.000 1.225 243 M CA 0.972 56.294 55.300 0.038 0.000 1.137 243 M CB 0.296 32.910 32.600 0.024 0.000 1.576 243 M HN 0.826 nan 8.290 nan 0.000 0.461 244 G N 1.334 110.154 108.800 0.033 0.000 2.194 244 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.236 244 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.236 244 G C 0.088 175.019 174.900 0.053 0.000 0.987 244 G CA -0.078 45.046 45.100 0.040 0.000 0.635 244 G HN 1.260 nan 8.290 nan 0.000 0.520 245 G N -0.788 108.049 108.800 0.061 0.000 3.244 245 G HA2 0.543 4.502 3.960 -0.002 0.000 0.197 245 G HA3 0.543 4.502 3.960 -0.002 0.000 0.197 245 G C 1.272 176.232 174.900 0.099 0.000 1.531 245 G CA 0.427 45.577 45.100 0.084 0.000 0.747 245 G HN 0.216 nan 8.290 nan 0.000 0.763 246 M N 0.297 119.973 119.600 0.126 0.000 2.296 246 M HA 0.058 4.537 4.480 -0.002 0.000 0.265 246 M C 1.088 177.428 176.300 0.067 0.000 1.064 246 M CA 0.926 56.343 55.300 0.194 0.000 1.109 246 M CB -0.301 32.397 32.600 0.162 0.000 1.396 246 M HN 0.497 nan 8.290 nan 0.000 0.430 247 N N 1.846 120.567 118.700 0.036 0.000 2.699 247 N HA -0.238 4.501 4.740 -0.002 0.000 0.256 247 N C -0.398 175.114 175.510 0.003 0.000 0.993 247 N CA 0.999 54.053 53.050 0.007 0.000 0.759 247 N CB -0.544 37.927 38.487 -0.027 0.000 0.906 247 N HN 0.478 nan 8.380 nan 0.000 0.541 248 R N -2.842 117.672 120.500 0.024 0.000 3.994 248 R HA -0.261 4.078 4.340 -0.002 0.000 0.403 248 R C -0.491 175.827 176.300 0.030 0.000 1.126 248 R CA 1.486 57.601 56.100 0.025 0.000 1.143 248 R CB -1.286 29.025 30.300 0.020 0.000 1.695 248 R HN 0.525 nan 8.270 nan 0.000 0.555 249 R N 1.441 121.963 120.500 0.037 0.000 2.298 249 R HA 0.197 4.536 4.340 -0.002 0.000 0.310 249 R C -2.274 174.111 176.300 0.141 0.000 1.068 249 R CA -1.669 54.467 56.100 0.060 0.000 0.957 249 R CB 0.513 30.762 30.300 -0.085 0.000 1.003 249 R HN -0.124 nan 8.270 nan 0.000 0.454 250 P HA -0.001 nan 4.420 nan 0.000 0.268 250 P C -0.518 176.839 177.300 0.095 0.000 1.204 250 P CA 0.219 63.355 63.100 0.060 0.000 0.768 250 P CB 0.491 32.209 31.700 0.031 0.000 0.842 251 I N -0.250 120.310 120.570 -0.017 0.000 2.892 251 I HA 0.623 4.792 4.170 -0.002 0.000 0.306 251 I C -1.249 174.790 176.117 -0.130 0.000 1.078 251 I CA -1.322 59.924 61.300 -0.091 0.000 1.032 251 I CB 1.984 39.863 38.000 -0.202 0.000 1.229 251 I HN 0.042 nan 8.210 nan 0.000 0.435 252 L N 2.491 123.622 121.223 -0.152 0.000 2.362 252 L HA 0.578 4.917 4.340 -0.002 0.000 0.271 252 L C -0.418 176.284 176.870 -0.279 0.000 1.002 252 L CA -0.589 54.134 54.840 -0.196 0.000 0.818 252 L CB 2.285 44.269 42.059 -0.126 0.000 1.298 252 L HN 0.656 nan 8.230 nan 0.000 0.420 253 T N 3.307 117.561 114.554 -0.500 0.000 2.771 253 T HA 0.587 4.936 4.350 -0.002 0.000 0.281 253 T C -0.184 174.233 174.700 -0.471 0.000 0.982 253 T CA -0.236 61.536 62.100 -0.548 0.000 0.978 253 T CB 0.937 69.286 68.868 -0.864 0.000 0.930 253 T HN 0.250 nan 8.240 nan 0.000 0.447 254 I N 4.435 124.864 120.570 -0.234 0.000 2.354 254 I HA 0.395 4.564 4.170 -0.002 0.000 0.292 254 I C -0.447 175.662 176.117 -0.015 0.000 0.989 254 I CA -0.870 60.375 61.300 -0.092 0.000 1.188 254 I CB 1.219 39.191 38.000 -0.048 0.000 1.342 254 I HN 0.330 nan 8.210 nan 0.000 0.457 255 I N 5.751 126.386 120.570 0.109 0.000 2.339 255 I HA 0.313 4.482 4.170 -0.002 0.000 0.290 255 I C 0.307 176.598 176.117 0.289 0.000 0.994 255 I CA -0.305 61.128 61.300 0.222 0.000 1.191 255 I CB 1.409 39.635 38.000 0.375 0.000 1.343 255 I HN 0.550 nan 8.210 nan 0.000 0.458 256 T N 4.155 118.814 114.554 0.175 0.000 2.856 256 T HA 0.685 5.034 4.350 -0.002 0.000 0.283 256 T C -0.651 174.015 174.700 -0.057 0.000 1.008 256 T CA -0.788 61.376 62.100 0.106 0.000 0.997 256 T CB 2.366 71.272 68.868 0.063 0.000 0.992 256 T HN 0.269 nan 8.240 nan 0.000 0.454 257 L N 2.842 123.916 121.223 -0.247 0.000 2.287 257 L HA 0.565 4.904 4.340 -0.002 0.000 0.287 257 L C -0.181 176.568 176.870 -0.201 0.000 1.022 257 L CA -0.200 54.393 54.840 -0.412 0.000 0.814 257 L CB 0.769 42.289 42.059 -0.897 0.000 1.217 257 L HN 0.931 nan 8.230 nan 0.000 0.420 258 E N 1.924 122.037 120.200 -0.144 0.000 2.343 258 E HA 0.510 4.859 4.350 -0.002 0.000 0.270 258 E C -1.509 175.042 176.600 -0.081 0.000 0.895 258 E CA -1.021 55.331 56.400 -0.079 0.000 0.767 258 E CB 1.677 31.353 29.700 -0.041 0.000 1.248 258 E HN 0.531 nan 8.360 nan 0.000 0.440 259 D N 0.622 120.992 120.400 -0.049 0.000 2.411 259 D HA -0.009 4.630 4.640 -0.002 0.000 0.251 259 D C 1.098 177.378 176.300 -0.033 0.000 1.201 259 D CA -0.171 53.801 54.000 -0.046 0.000 0.996 259 D CB 0.810 41.600 40.800 -0.016 0.000 1.101 259 D HN 0.439 nan 8.370 nan 0.000 0.504 260 S N -0.814 114.869 115.700 -0.029 0.000 2.440 260 S HA -0.171 4.298 4.470 -0.002 0.000 0.238 260 S C 1.365 175.957 174.600 -0.014 0.000 1.010 260 S CA 0.951 59.138 58.200 -0.021 0.000 0.972 260 S CB -0.613 62.576 63.200 -0.018 0.000 0.774 260 S HN 0.382 nan 8.310 nan 0.000 0.501 261 S N 0.248 115.941 115.700 -0.011 0.000 2.577 261 S HA 0.522 4.991 4.470 -0.002 0.000 0.219 261 S C 1.383 175.980 174.600 -0.006 0.000 0.962 261 S CA 0.146 58.342 58.200 -0.007 0.000 0.921 261 S CB 0.282 63.479 63.200 -0.004 0.000 0.789 261 S HN 1.032 nan 8.310 nan 0.000 0.497 262 G N 2.273 111.068 108.800 -0.009 0.000 2.175 262 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.244 262 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.244 262 G C -0.175 174.724 174.900 -0.003 0.000 0.982 262 G CA -0.525 44.571 45.100 -0.006 0.000 0.641 262 G HN 0.467 nan 8.290 nan 0.000 0.527 263 N N 0.568 119.267 118.700 -0.001 0.000 2.483 263 N HA 0.314 5.053 4.740 -0.002 0.000 0.264 263 N C 0.327 175.841 175.510 0.007 0.000 1.197 263 N CA -0.142 52.912 53.050 0.005 0.000 0.927 263 N CB 1.546 40.038 38.487 0.007 0.000 1.065 263 N HN 0.409 nan 8.380 nan 0.000 0.461 264 L N 3.049 124.283 121.223 0.018 0.000 2.410 264 L HA 0.079 4.418 4.340 -0.002 0.000 0.273 264 L C 0.742 177.631 176.870 0.032 0.000 1.152 264 L CA 0.461 55.318 54.840 0.028 0.000 0.855 264 L CB 0.287 42.381 42.059 0.057 0.000 1.129 264 L HN 0.548 nan 8.230 nan 0.000 0.463 265 L N 4.481 125.716 121.223 0.019 0.000 2.609 265 L HA 0.528 4.867 4.340 -0.002 0.000 0.230 265 L C 0.880 177.788 176.870 0.065 0.000 1.064 265 L CA 0.297 55.163 54.840 0.044 0.000 0.873 265 L CB 0.081 42.178 42.059 0.062 0.000 1.139 265 L HN 0.800 nan 8.230 nan 0.000 0.490 266 G N 0.098 108.934 108.800 0.060 0.000 2.547 266 G HA2 0.529 4.488 3.960 -0.002 0.000 0.291 266 G HA3 0.529 4.488 3.960 -0.002 0.000 0.291 266 G C -1.956 173.134 174.900 0.317 0.000 1.471 266 G CA -0.514 44.726 45.100 0.233 0.000 0.798 266 G HN -0.085 nan 8.290 nan 0.000 0.504 267 R N 0.428 121.211 120.500 0.472 0.000 2.643 267 R HA 0.583 4.922 4.340 -0.002 0.000 0.269 267 R C -1.672 174.819 176.300 0.318 0.000 1.037 267 R CA -0.768 55.564 56.100 0.386 0.000 0.894 267 R CB 1.848 32.276 30.300 0.213 0.000 1.238 267 R HN 0.611 nan 8.270 nan 0.000 0.459 268 N N 0.008 118.865 118.700 0.260 0.000 2.825 268 N HA 0.415 5.154 4.740 -0.002 0.000 0.253 268 N C -1.865 173.744 175.510 0.167 0.000 1.426 268 N CA -0.403 52.735 53.050 0.147 0.000 0.851 268 N CB 2.427 40.915 38.487 0.002 0.000 1.470 268 N HN 0.724 nan 8.380 nan 0.000 0.517 269 S N -0.488 115.323 115.700 0.185 0.000 2.588 269 S HA 0.830 5.299 4.470 -0.002 0.000 0.269 269 S C -1.586 173.194 174.600 0.300 0.000 1.157 269 S CA -0.863 57.422 58.200 0.142 0.000 0.824 269 S CB 1.541 64.752 63.200 0.018 0.000 1.126 269 S HN 0.481 nan 8.310 nan 0.000 0.464 270 F N -1.197 118.820 119.950 0.111 0.000 2.668 270 F HA 0.790 5.316 4.527 -0.002 0.000 0.309 270 F C -0.673 175.140 175.800 0.022 0.000 1.117 270 F CA -1.002 57.061 58.000 0.105 0.000 0.951 270 F CB 1.046 40.162 39.000 0.193 0.000 1.323 270 F HN 0.816 nan 8.300 nan 0.000 0.451 271 E N 1.206 121.490 120.200 0.139 0.000 2.319 271 E HA 0.672 5.021 4.350 -0.002 0.000 0.268 271 E C -1.564 175.017 176.600 -0.032 0.000 1.050 271 E CA -0.744 55.637 56.400 -0.032 0.000 0.878 271 E CB 1.711 31.373 29.700 -0.063 0.000 1.066 271 E HN 0.612 nan 8.360 nan 0.000 0.406 272 V N 3.714 123.525 119.914 -0.172 0.000 2.841 272 V HA 0.470 4.589 4.120 -0.002 0.000 0.310 272 V C -0.623 175.265 176.094 -0.344 0.000 1.090 272 V CA -0.824 61.317 62.300 -0.265 0.000 0.930 272 V CB 1.973 33.583 31.823 -0.356 0.000 1.014 272 V HN 0.672 nan 8.190 nan 0.000 0.425 273 R N 2.661 122.904 120.500 -0.429 0.000 2.483 273 R HA 0.694 5.033 4.340 -0.002 0.000 0.303 273 R C -1.884 174.296 176.300 -0.200 0.000 0.987 273 R CA -0.385 55.524 56.100 -0.319 0.000 0.881 273 R CB 1.949 31.994 30.300 -0.425 0.000 1.177 273 R HN 0.555 nan 8.270 nan 0.000 0.451 274 V N 5.463 125.296 119.914 -0.136 0.000 2.364 274 V HA 0.374 4.493 4.120 -0.002 0.000 0.272 274 V C 0.238 176.335 176.094 0.005 0.000 1.036 274 V CA -0.387 61.873 62.300 -0.065 0.000 0.880 274 V CB 0.393 32.186 31.823 -0.049 0.000 0.991 274 V HN 0.963 nan 8.190 nan 0.000 0.460 275 C N 2.599 121.928 119.300 0.047 0.000 3.323 275 C HA 0.882 5.341 4.460 -0.002 0.000 0.324 275 C C 1.410 176.443 174.990 0.072 0.000 1.428 275 C CA -0.194 58.865 59.018 0.068 0.000 1.368 275 C CB 1.323 29.120 27.740 0.096 0.000 1.731 275 C HN 0.820 nan 8.230 nan 0.000 0.455 276 A N -0.704 122.156 122.820 0.066 0.000 1.897 276 A HA 0.129 4.448 4.320 -0.002 0.000 0.215 276 A C 1.022 178.638 177.584 0.053 0.000 1.181 276 A CA 1.661 53.733 52.037 0.059 0.000 0.620 276 A CB -0.688 18.343 19.000 0.052 0.000 0.821 276 A HN 1.055 nan 8.150 nan 0.000 0.443 277 C N 0.673 120.002 119.300 0.050 0.000 2.787 277 C HA 0.359 4.817 4.460 -0.002 0.000 0.265 277 C C -1.298 173.711 174.990 0.032 0.000 1.190 277 C CA -0.888 58.150 59.018 0.033 0.000 1.616 277 C CB 0.393 28.142 27.740 0.015 0.000 1.732 277 C HN 0.478 nan 8.230 nan 0.000 0.433 278 P HA -0.129 nan 4.420 nan 0.000 0.215 278 P C 1.665 178.921 177.300 -0.073 0.000 1.153 278 P CA 1.979 65.128 63.100 0.081 0.000 0.853 278 P CB 0.253 32.037 31.700 0.141 0.000 0.788 279 G N 0.451 109.217 108.800 -0.058 0.000 2.459 279 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 279 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 279 G C 1.933 176.740 174.900 -0.155 0.000 1.183 279 G CA 0.843 45.880 45.100 -0.105 0.000 0.776 279 G HN 0.248 nan 8.290 nan 0.000 0.552 280 R N 0.314 120.751 120.500 -0.104 0.000 2.081 280 R HA -0.081 4.258 4.340 -0.002 0.000 0.235 280 R C 2.120 178.330 176.300 -0.151 0.000 1.131 280 R CA 1.769 57.808 56.100 -0.101 0.000 0.960 280 R CB -0.327 29.942 30.300 -0.051 0.000 0.856 280 R HN 0.225 nan 8.270 nan 0.000 0.436 281 D N -0.271 120.034 120.400 -0.158 0.000 2.144 281 D HA -0.176 4.463 4.640 -0.002 0.000 0.199 281 D C 1.898 177.877 176.300 -0.535 0.000 0.984 281 D CA 1.085 54.980 54.000 -0.174 0.000 0.834 281 D CB -0.145 40.678 40.800 0.038 0.000 0.955 281 D HN 0.251 nan 8.370 nan 0.000 0.465 282 R N 0.615 120.550 120.500 -0.942 0.000 2.075 282 R HA -0.018 4.321 4.340 -0.002 0.000 0.232 282 R C 2.104 178.093 176.300 -0.519 0.000 1.126 282 R CA 0.882 56.225 56.100 -1.262 0.000 0.963 282 R CB 0.104 29.782 30.300 -1.036 0.000 0.858 282 R HN 0.082 nan 8.270 nan 0.000 0.435 283 R N -0.385 119.919 120.500 -0.327 0.000 2.083 283 R HA -0.094 4.245 4.340 -0.002 0.000 0.237 283 R C 2.298 178.514 176.300 -0.141 0.000 1.137 283 R CA 2.164 58.153 56.100 -0.185 0.000 0.951 283 R CB -0.555 29.667 30.300 -0.130 0.000 0.851 283 R HN 0.285 nan 8.270 nan 0.000 0.434 284 T N 1.089 115.563 114.554 -0.133 0.000 2.684 284 T HA -0.150 4.199 4.350 -0.002 0.000 0.267 284 T C 1.541 176.209 174.700 -0.054 0.000 1.036 284 T CA 1.437 63.491 62.100 -0.075 0.000 1.148 284 T CB -0.152 68.685 68.868 -0.052 0.000 0.863 284 T HN 0.395 nan 8.240 nan 0.000 0.436 285 E N 0.744 120.910 120.200 -0.058 0.000 2.268 285 E HA -0.092 4.257 4.350 -0.002 0.000 0.195 285 E C 2.092 178.687 176.600 -0.008 0.000 0.995 285 E CA 0.680 57.088 56.400 0.013 0.000 0.836 285 E CB -0.048 29.735 29.700 0.138 0.000 0.763 285 E HN 0.610 nan 8.360 nan 0.000 0.491 286 E N 0.608 120.773 120.200 -0.058 0.000 2.371 286 E HA -0.083 4.266 4.350 -0.002 0.000 0.194 286 E C 1.580 178.156 176.600 -0.040 0.000 1.012 286 E CA 0.194 56.562 56.400 -0.052 0.000 0.860 286 E CB 0.178 29.828 29.700 -0.083 0.000 0.811 286 E HN 0.299 nan 8.360 nan 0.000 0.502 287 E N 1.142 121.317 120.200 -0.041 0.000 2.106 287 E HA -0.086 4.263 4.350 -0.002 0.000 0.192 287 E C 0.385 176.973 176.600 -0.019 0.000 0.984 287 E CA 0.410 56.791 56.400 -0.031 0.000 0.806 287 E CB 0.012 29.694 29.700 -0.030 0.000 0.750 287 E HN 0.136 nan 8.360 nan 0.000 0.458 288 N N 2.237 120.929 118.700 -0.013 0.000 2.950 288 N HA 0.020 4.759 4.740 -0.002 0.000 0.313 288 N C -0.010 175.496 175.510 -0.006 0.000 1.213 288 N CA 0.495 53.542 53.050 -0.006 0.000 1.184 288 N CB -0.468 38.021 38.487 0.003 0.000 1.454 288 N HN 0.280 nan 8.380 nan 0.000 0.532 289 L N 0.000 121.217 121.223 -0.010 0.000 2.949 289 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 289 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 289 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502