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 1tsr_1_B DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN 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 0.000 174.607 174.600 0.011 0.000 1.055 96 S CA 0.000 58.202 58.200 0.004 0.000 1.107 96 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 97 V N 2.318 122.236 119.914 0.006 0.000 3.048 97 V HA 0.792 4.912 4.120 -0.000 0.000 0.303 97 V C -2.649 173.448 176.094 0.004 0.000 1.214 97 V CA -0.796 61.510 62.300 0.010 0.000 0.984 97 V CB 1.766 33.598 31.823 0.015 0.000 1.054 97 V HN 0.915 nan 8.190 nan 0.000 0.430 98 P HA 0.632 nan 4.420 nan 0.000 0.304 98 P C -0.933 176.370 177.300 0.005 0.000 1.381 98 P CA -0.586 62.515 63.100 0.001 0.000 0.995 98 P CB 2.045 33.744 31.700 -0.001 0.000 1.194 99 S N 0.774 116.477 115.700 0.005 0.000 2.601 99 S HA 0.173 4.643 4.470 -0.000 0.000 0.271 99 S C 0.533 175.147 174.600 0.024 0.000 1.305 99 S CA -0.557 57.650 58.200 0.013 0.000 1.022 99 S CB 0.337 63.543 63.200 0.011 0.000 0.940 99 S HN 0.496 nan 8.310 nan 0.000 0.525 100 Q N 2.014 121.832 119.800 0.030 0.000 2.302 100 Q HA 0.291 4.631 4.340 -0.000 0.000 0.332 100 Q C -0.577 175.461 176.000 0.062 0.000 0.913 100 Q CA -0.293 55.535 55.803 0.041 0.000 1.098 100 Q CB -0.153 28.601 28.738 0.027 0.000 1.236 100 Q HN 0.351 nan 8.270 nan 0.000 0.436 101 K N 1.850 122.291 120.400 0.069 0.000 2.264 101 K HA 0.152 4.472 4.320 -0.000 0.000 0.277 101 K C -0.286 176.394 176.600 0.133 0.000 1.067 101 K CA -0.190 56.148 56.287 0.085 0.000 0.900 101 K CB 1.182 33.721 32.500 0.065 0.000 1.124 101 K HN 0.210 nan 8.250 nan 0.000 0.469 102 T N 3.095 117.736 114.554 0.145 0.000 2.905 102 T HA -0.114 4.236 4.350 -0.000 0.000 0.299 102 T C -0.611 174.241 174.700 0.253 0.000 1.024 102 T CA 0.440 62.653 62.100 0.188 0.000 1.151 102 T CB 0.118 69.075 68.868 0.149 0.000 0.987 102 T HN 0.601 nan 8.240 nan 0.000 0.535 103 Y N 3.916 124.298 120.300 0.136 0.000 2.497 103 Y HA 0.310 4.860 4.550 0.000 0.000 0.333 103 Y C 0.114 176.120 175.900 0.177 0.000 1.046 103 Y CA -0.850 57.325 58.100 0.125 0.000 1.160 103 Y CB 0.482 39.000 38.460 0.097 0.000 1.123 103 Y HN 0.852 nan 8.280 nan 0.000 0.638 104 Q N 2.340 122.184 119.800 0.074 0.000 2.257 104 Q HA 0.370 4.710 4.340 -0.000 0.000 0.273 104 Q C 0.417 176.292 176.000 -0.209 0.000 1.153 104 Q CA 0.653 56.488 55.803 0.053 0.000 0.922 104 Q CB 0.367 29.125 28.738 0.034 0.000 1.242 104 Q HN 0.823 nan 8.270 nan 0.000 0.409 105 G N 1.328 109.958 108.800 -0.283 0.000 2.702 105 G HA2 0.136 4.096 3.960 -0.000 0.000 0.254 105 G HA3 0.136 4.096 3.960 -0.000 0.000 0.254 105 G C 0.582 175.291 174.900 -0.320 0.000 1.380 105 G CA -0.123 44.584 45.100 -0.655 0.000 1.042 105 G HN 0.753 nan 8.290 nan 0.000 0.557 106 S N -1.404 114.083 115.700 -0.355 0.000 2.504 106 S HA -0.230 4.240 4.470 -0.000 0.000 0.257 106 S C 1.430 175.652 174.600 -0.629 0.000 0.986 106 S CA 1.820 59.760 58.200 -0.434 0.000 0.965 106 S CB -0.507 62.413 63.200 -0.465 0.000 0.744 106 S HN 0.533 nan 8.310 nan 0.000 0.523 107 Y N 0.936 121.186 120.300 -0.084 0.000 2.462 107 Y HA 0.436 4.986 4.550 -0.000 0.000 0.253 107 Y C 1.685 177.587 175.900 0.002 0.000 1.095 107 Y CA -0.286 57.788 58.100 -0.044 0.000 1.283 107 Y CB -0.059 38.357 38.460 -0.072 0.000 1.138 107 Y HN 0.342 nan 8.280 nan 0.000 0.522 108 G N 1.364 110.227 108.800 0.105 0.000 2.368 108 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.290 108 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.290 108 G C -0.393 174.625 174.900 0.196 0.000 1.098 108 G CA -0.416 44.745 45.100 0.100 0.000 1.073 108 G HN 0.205 nan 8.290 nan 0.000 0.511 109 F N 1.539 121.520 119.950 0.051 0.000 2.504 109 F HA 0.695 5.222 4.527 -0.000 0.000 0.369 109 F C 0.804 176.661 175.800 0.095 0.000 1.082 109 F CA -0.544 57.500 58.000 0.074 0.000 1.216 109 F CB 0.518 39.554 39.000 0.060 0.000 1.108 109 F HN 0.398 nan 8.300 nan 0.000 0.554 110 R N 5.296 125.604 120.500 -0.321 0.000 2.740 110 R HA 0.656 4.996 4.340 -0.000 0.000 0.273 110 R C -1.565 174.504 176.300 -0.385 0.000 0.998 110 R CA -0.966 54.940 56.100 -0.323 0.000 0.900 110 R CB 2.005 32.242 30.300 -0.105 0.000 1.223 110 R HN 0.601 nan 8.270 nan 0.000 0.466 111 L N 0.424 121.466 121.223 -0.301 0.000 2.334 111 L HA 0.829 5.169 4.340 -0.000 0.000 0.273 111 L C 0.445 177.192 176.870 -0.204 0.000 1.013 111 L CA -0.919 53.771 54.840 -0.251 0.000 0.816 111 L CB 2.026 43.913 42.059 -0.285 0.000 1.278 111 L HN 0.718 nan 8.230 nan 0.000 0.431 112 G N 0.649 109.281 108.800 -0.280 0.000 2.498 112 G HA2 0.806 4.766 3.960 -0.000 0.000 0.312 112 G HA3 0.806 4.766 3.960 -0.000 0.000 0.312 112 G C -1.610 172.859 174.900 -0.719 0.000 1.230 112 G CA -0.356 44.599 45.100 -0.242 0.000 0.968 112 G HN 0.282 nan 8.290 nan 0.000 0.481 113 F N -0.540 119.259 119.950 -0.251 0.000 2.588 113 F HA 0.495 5.022 4.527 -0.000 0.000 0.310 113 F C 0.393 176.145 175.800 -0.081 0.000 1.082 113 F CA -0.880 56.941 58.000 -0.298 0.000 0.929 113 F CB 1.952 40.478 39.000 -0.789 0.000 1.254 113 F HN 0.160 nan 8.300 nan 0.000 0.455 114 L N 1.669 122.979 121.223 0.144 0.000 2.472 114 L HA 0.179 4.519 4.340 -0.000 0.000 0.260 114 L C 0.391 177.385 176.870 0.207 0.000 1.209 114 L CA -0.497 54.438 54.840 0.157 0.000 0.817 114 L CB 0.337 42.473 42.059 0.129 0.000 1.106 114 L HN 0.616 nan 8.230 nan 0.000 0.479 115 H N 0.794 119.928 119.070 0.107 0.000 2.908 115 H HA 0.133 4.689 4.556 0.000 0.000 0.269 115 H C 0.383 175.763 175.328 0.088 0.000 1.303 115 H CA -0.246 55.862 56.048 0.100 0.000 1.341 115 H CB 1.061 30.865 29.762 0.070 0.000 1.519 115 H HN 0.611 nan 8.280 nan 0.000 0.505 116 S N 2.595 118.210 115.700 -0.142 0.000 2.395 116 S HA 0.133 4.603 4.470 -0.000 0.000 0.225 116 S C 0.912 175.453 174.600 -0.098 0.000 1.027 116 S CA 0.672 58.832 58.200 -0.066 0.000 0.965 116 S CB 0.177 63.382 63.200 0.008 0.000 0.812 116 S HN 1.027 nan 8.310 nan 0.000 0.482 117 G N -0.031 108.642 108.800 -0.212 0.000 2.555 117 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.686 117 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.686 117 G C -0.252 174.587 174.900 -0.102 0.000 1.275 117 G CA -0.348 44.684 45.100 -0.113 0.000 0.871 117 G HN 0.112 nan 8.290 nan 0.000 0.603 118 T N 0.858 115.366 114.554 -0.077 0.000 3.296 118 T HA 0.643 4.993 4.350 -0.000 0.000 0.285 118 T C 1.135 175.801 174.700 -0.057 0.000 1.014 118 T CA 0.967 63.015 62.100 -0.086 0.000 0.920 118 T CB 0.314 69.119 68.868 -0.104 0.000 1.143 118 T HN 1.733 nan 8.240 nan 0.000 0.522 119 A N 1.695 124.495 122.820 -0.033 0.000 2.492 119 A HA 0.291 4.611 4.320 -0.000 0.000 0.236 119 A C 0.576 178.148 177.584 -0.020 0.000 1.078 119 A CA -0.093 51.933 52.037 -0.019 0.000 0.773 119 A CB 0.178 19.176 19.000 -0.004 0.000 1.023 119 A HN 0.404 nan 8.150 nan 0.000 0.504 120 K N 0.763 121.156 120.400 -0.012 0.000 2.349 120 K HA 0.289 4.609 4.320 -0.000 0.000 0.289 120 K C -0.120 176.484 176.600 0.006 0.000 1.064 120 K CA 0.807 57.089 56.287 -0.007 0.000 0.947 120 K CB -0.024 32.473 32.500 -0.004 0.000 1.007 120 K HN 0.838 nan 8.250 nan 0.000 0.478 121 S N 0.639 116.347 115.700 0.013 0.000 3.305 121 S HA -0.137 4.333 4.470 -0.000 0.000 0.279 121 S C -0.026 174.594 174.600 0.034 0.000 1.292 121 S CA 0.339 58.556 58.200 0.029 0.000 0.914 121 S CB -1.628 61.589 63.200 0.029 0.000 1.125 121 S HN 0.559 nan 8.310 nan 0.000 0.668 122 V N 2.068 121.997 119.914 0.025 0.000 2.788 122 V HA 0.098 4.218 4.120 -0.000 0.000 0.307 122 V C 1.825 177.955 176.094 0.060 0.000 1.069 122 V CA 1.683 64.003 62.300 0.033 0.000 1.173 122 V CB 1.228 33.061 31.823 0.015 0.000 0.925 122 V HN 0.608 nan 8.190 nan 0.000 0.492 123 T N 4.676 119.271 114.554 0.068 0.000 2.684 123 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 123 T C 0.461 175.235 174.700 0.124 0.000 1.036 123 T CA 1.948 64.102 62.100 0.090 0.000 1.148 123 T CB -0.121 68.796 68.868 0.082 0.000 0.863 123 T HN 0.794 nan 8.240 nan 0.000 0.436 124 C N 0.554 119.933 119.300 0.131 0.000 2.782 124 C HA 0.678 5.138 4.460 -0.000 0.000 0.328 124 C C -0.810 174.269 174.990 0.149 0.000 1.145 124 C CA -0.483 58.638 59.018 0.172 0.000 1.358 124 C CB 1.457 29.318 27.740 0.202 0.000 1.841 124 C HN 0.347 nan 8.230 nan 0.000 0.477 125 T N 3.653 118.314 114.554 0.179 0.000 3.159 125 T HA 0.493 4.843 4.350 -0.000 0.000 0.343 125 T C -2.116 172.706 174.700 0.203 0.000 1.364 125 T CA -0.203 61.976 62.100 0.132 0.000 1.102 125 T CB 0.991 69.869 68.868 0.017 0.000 1.263 125 T HN 0.663 nan 8.240 nan 0.000 0.477 126 Y N 2.601 122.903 120.300 0.003 0.000 2.377 126 Y HA 0.696 5.246 4.550 -0.000 0.000 0.339 126 Y C -0.261 175.596 175.900 -0.073 0.000 1.011 126 Y CA -0.631 57.431 58.100 -0.064 0.000 1.093 126 Y CB 1.971 40.347 38.460 -0.139 0.000 1.201 126 Y HN 0.504 nan 8.280 nan 0.000 0.455 127 S N 8.664 123.821 115.700 -0.906 0.000 2.474 127 S HA 0.253 4.723 4.470 -0.000 0.000 0.320 127 S C -1.872 172.252 174.600 -0.793 0.000 1.067 127 S CA -1.536 56.294 58.200 -0.617 0.000 1.127 127 S CB 0.912 63.935 63.200 -0.295 0.000 0.971 127 S HN 0.620 nan 8.310 nan 0.000 0.472 128 P HA -0.169 nan 4.420 nan 0.000 0.216 128 P C 1.241 178.485 177.300 -0.094 0.000 1.154 128 P CA 1.260 64.297 63.100 -0.104 0.000 0.865 128 P CB 0.176 31.916 31.700 0.065 0.000 0.789 129 A N -0.830 121.928 122.820 -0.102 0.000 1.898 129 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 129 A C 2.150 179.696 177.584 -0.062 0.000 1.181 129 A CA 1.269 53.269 52.037 -0.061 0.000 0.620 129 A CB -1.365 17.603 19.000 -0.053 0.000 0.819 129 A HN 0.087 nan 8.150 nan 0.000 0.442 130 L N -0.461 120.700 121.223 -0.103 0.000 2.307 130 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 130 L C 1.009 177.822 176.870 -0.094 0.000 1.099 130 L CA 1.406 56.205 54.840 -0.068 0.000 0.816 130 L CB -1.521 40.528 42.059 -0.017 0.000 0.952 130 L HN 0.753 nan 8.230 nan 0.000 0.455 131 N N 0.656 119.237 118.700 -0.199 0.000 2.758 131 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 131 N C 0.034 175.466 175.510 -0.130 0.000 1.076 131 N CA 0.343 53.316 53.050 -0.129 0.000 0.696 131 N CB -0.378 38.143 38.487 0.056 0.000 0.979 131 N HN 0.289 nan 8.380 nan 0.000 0.550 132 K N 1.182 121.370 120.400 -0.354 0.000 2.443 132 K HA 0.334 4.654 4.320 -0.000 0.000 0.252 132 K C -0.433 176.109 176.600 -0.096 0.000 0.933 132 K CA -0.602 55.592 56.287 -0.156 0.000 0.792 132 K CB 1.490 33.925 32.500 -0.107 0.000 1.185 132 K HN 0.231 nan 8.250 nan 0.000 0.425 133 M N 3.782 123.419 119.600 0.062 0.000 2.211 133 M HA 0.336 4.816 4.480 -0.000 0.000 0.356 133 M C -1.473 174.860 176.300 0.054 0.000 1.216 133 M CA -0.060 55.348 55.300 0.179 0.000 1.134 133 M CB 0.355 33.122 32.600 0.278 0.000 1.564 133 M HN 0.428 nan 8.290 nan 0.000 0.463 134 F N 5.155 125.113 119.950 0.013 0.000 2.496 134 F HA 0.469 4.996 4.527 -0.000 0.000 0.341 134 F C -0.114 175.706 175.800 0.033 0.000 1.134 134 F CA -0.820 57.176 58.000 -0.008 0.000 0.968 134 F CB 1.122 40.104 39.000 -0.030 0.000 1.205 134 F HN 0.736 nan 8.300 nan 0.000 0.436 135 C N 0.680 120.070 119.300 0.151 0.000 3.154 135 C HA 0.820 5.280 4.460 -0.000 0.000 0.312 135 C C -0.733 174.334 174.990 0.128 0.000 1.349 135 C CA -1.038 58.076 59.018 0.160 0.000 1.518 135 C CB 1.547 29.413 27.740 0.210 0.000 1.934 135 C HN 0.774 nan 8.230 nan 0.000 0.462 136 Q N 0.601 120.483 119.800 0.137 0.000 2.226 136 Q HA 0.535 4.875 4.340 -0.000 0.000 0.256 136 Q C -0.591 175.486 176.000 0.129 0.000 0.962 136 Q CA -0.633 55.238 55.803 0.112 0.000 0.887 136 Q CB 1.850 30.644 28.738 0.092 0.000 1.282 136 Q HN 0.733 nan 8.270 nan 0.000 0.449 137 L N 1.582 122.865 121.223 0.100 0.000 2.540 137 L HA -0.017 4.323 4.340 -0.000 0.000 0.276 137 L C 0.558 177.474 176.870 0.077 0.000 1.212 137 L CA 1.025 55.918 54.840 0.089 0.000 0.893 137 L CB 0.127 42.204 42.059 0.030 0.000 1.138 137 L HN 1.054 nan 8.230 nan 0.000 0.491 138 A N 2.594 125.467 122.820 0.089 0.000 3.661 138 A HA -0.203 4.117 4.320 -0.000 0.000 0.269 138 A C 0.672 178.304 177.584 0.080 0.000 1.056 138 A CA 1.252 53.328 52.037 0.065 0.000 1.159 138 A CB -1.565 17.450 19.000 0.025 0.000 1.105 138 A HN 0.640 nan 8.150 nan 0.000 0.907 139 K N 1.112 121.578 120.400 0.110 0.000 2.168 139 K HA 0.421 4.741 4.320 -0.000 0.000 0.258 139 K C 0.317 177.002 176.600 0.142 0.000 1.010 139 K CA 0.203 56.556 56.287 0.110 0.000 0.929 139 K CB 0.137 32.706 32.500 0.114 0.000 0.998 139 K HN 0.383 nan 8.250 nan 0.000 0.479 140 T N 1.418 116.044 114.554 0.120 0.000 2.853 140 T HA 0.049 4.399 4.350 -0.000 0.000 0.298 140 T C 0.038 174.872 174.700 0.224 0.000 0.978 140 T CA 0.031 62.221 62.100 0.151 0.000 1.152 140 T CB -0.206 68.720 68.868 0.097 0.000 0.914 140 T HN 0.405 nan 8.240 nan 0.000 0.539 141 C N 7.725 127.195 119.300 0.283 0.000 2.357 141 C HA 0.366 4.826 4.460 -0.000 0.000 0.300 141 C C -2.241 172.917 174.990 0.280 0.000 1.074 141 C CA -1.819 57.406 59.018 0.346 0.000 1.566 141 C CB -0.333 27.728 27.740 0.535 0.000 1.791 141 C HN 0.631 nan 8.230 nan 0.000 0.415 142 P HA 0.254 nan 4.420 nan 0.000 0.276 142 P C -0.441 176.807 177.300 -0.087 0.000 1.235 142 P CA 0.178 63.277 63.100 -0.002 0.000 0.772 142 P CB 1.048 32.749 31.700 0.001 0.000 0.871 143 V N 3.902 123.684 119.914 -0.220 0.000 2.483 143 V HA 0.357 4.477 4.120 -0.000 0.000 0.297 143 V C -0.878 174.990 176.094 -0.378 0.000 1.027 143 V CA -0.575 61.488 62.300 -0.396 0.000 0.855 143 V CB 1.443 33.176 31.823 -0.149 0.000 0.995 143 V HN 0.387 nan 8.190 nan 0.000 0.424 144 Q N 5.963 125.491 119.800 -0.454 0.000 2.243 144 Q HA 0.625 4.965 4.340 -0.000 0.000 0.252 144 Q C -1.006 174.913 176.000 -0.135 0.000 0.909 144 Q CA -0.442 55.213 55.803 -0.246 0.000 0.922 144 Q CB 2.208 30.886 28.738 -0.101 0.000 1.215 144 Q HN 0.798 nan 8.270 nan 0.000 0.427 145 L N 2.262 123.407 121.223 -0.130 0.000 2.265 145 L HA 0.445 4.785 4.340 -0.000 0.000 0.289 145 L C -1.057 175.754 176.870 -0.099 0.000 1.033 145 L CA -0.538 54.331 54.840 0.048 0.000 0.814 145 L CB 0.392 42.638 42.059 0.311 0.000 1.203 145 L HN 0.521 nan 8.230 nan 0.000 0.423 146 W N 4.088 125.392 121.300 0.008 0.000 2.411 146 W HA 0.609 5.269 4.660 -0.000 0.000 0.317 146 W C -0.305 176.265 176.519 0.085 0.000 1.030 146 W CA -0.709 56.651 57.345 0.024 0.000 1.239 146 W CB 1.820 31.252 29.460 -0.046 0.000 1.304 146 W HN 0.220 nan 8.180 nan 0.000 0.437 147 V N -0.534 119.557 119.914 0.295 0.000 3.019 147 V HA 0.535 4.655 4.120 -0.000 0.000 0.317 147 V C 0.073 176.299 176.094 0.221 0.000 1.094 147 V CA -0.643 61.806 62.300 0.248 0.000 1.000 147 V CB 2.369 34.288 31.823 0.161 0.000 1.060 147 V HN 0.440 nan 8.190 nan 0.000 0.443 148 D N 0.803 121.312 120.400 0.182 0.000 2.301 148 D HA 0.170 4.810 4.640 -0.000 0.000 0.206 148 D C 0.506 176.880 176.300 0.123 0.000 0.979 148 D CA 1.247 55.328 54.000 0.135 0.000 0.874 148 D CB 0.540 41.392 40.800 0.087 0.000 0.968 148 D HN 0.827 nan 8.370 nan 0.000 0.510 149 S N -0.924 114.871 115.700 0.159 0.000 2.572 149 S HA 0.334 4.804 4.470 -0.000 0.000 0.274 149 S C -0.369 174.372 174.600 0.235 0.000 1.150 149 S CA -0.885 57.418 58.200 0.172 0.000 0.944 149 S CB 1.911 65.192 63.200 0.135 0.000 1.071 149 S HN -0.200 nan 8.310 nan 0.000 0.479 150 T N 5.233 119.884 114.554 0.160 0.000 2.871 150 T HA 0.241 4.591 4.350 -0.000 0.000 0.296 150 T C -2.116 172.605 174.700 0.035 0.000 0.998 150 T CA 0.016 62.181 62.100 0.108 0.000 1.162 150 T CB -0.248 68.690 68.868 0.117 0.000 0.947 150 T HN 0.419 nan 8.240 nan 0.000 0.536 151 P HA 0.294 nan 4.420 nan 0.000 0.274 151 P C -2.257 174.886 177.300 -0.262 0.000 1.246 151 P CA -1.578 61.052 63.100 -0.784 0.000 0.795 151 P CB -0.319 30.729 31.700 -1.088 0.000 1.006 152 P HA 0.275 nan 4.420 nan 0.000 0.282 152 P C -2.503 174.777 177.300 -0.033 0.000 1.286 152 P CA -1.294 61.782 63.100 -0.040 0.000 0.777 152 P CB -1.376 30.325 31.700 0.002 0.000 1.184 153 P HA 0.246 nan 4.420 nan 0.000 0.279 153 P C 0.815 178.111 177.300 -0.007 0.000 1.252 153 P CA 0.492 63.594 63.100 0.004 0.000 0.811 153 P CB 0.258 31.960 31.700 0.004 0.000 1.035 154 G N 0.026 108.824 108.800 -0.003 0.000 2.241 154 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 154 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 154 G C 0.288 175.178 174.900 -0.017 0.000 0.998 154 G CA 0.117 45.211 45.100 -0.011 0.000 0.621 154 G HN 0.617 nan 8.290 nan 0.000 0.519 155 T N 2.307 116.848 114.554 -0.023 0.000 2.867 155 T HA 0.471 4.821 4.350 -0.000 0.000 0.297 155 T C 0.659 175.367 174.700 0.013 0.000 0.989 155 T CA 0.476 62.546 62.100 -0.051 0.000 1.159 155 T CB 0.904 69.693 68.868 -0.132 0.000 0.928 155 T HN 0.482 nan 8.240 nan 0.000 0.538 156 R N 1.515 122.003 120.500 -0.021 0.000 2.873 156 R HA 0.719 5.059 4.340 -0.000 0.000 0.264 156 R C -1.141 175.151 176.300 -0.014 0.000 1.026 156 R CA -0.880 55.220 56.100 0.000 0.000 1.002 156 R CB 1.729 32.020 30.300 -0.015 0.000 1.174 156 R HN 0.373 nan 8.270 nan 0.000 0.488 157 V N 1.737 121.663 119.914 0.020 0.000 2.495 157 V HA 0.530 4.650 4.120 -0.000 0.000 0.298 157 V C -0.320 175.808 176.094 0.057 0.000 1.031 157 V CA -0.816 61.505 62.300 0.036 0.000 0.871 157 V CB 1.622 33.512 31.823 0.112 0.000 0.988 157 V HN 0.644 nan 8.190 nan 0.000 0.432 158 R N 2.649 123.186 120.500 0.061 0.000 2.621 158 R HA 0.838 5.178 4.340 -0.000 0.000 0.292 158 R C -0.907 175.446 176.300 0.088 0.000 0.969 158 R CA -0.387 55.752 56.100 0.064 0.000 0.887 158 R CB 2.052 32.368 30.300 0.027 0.000 1.180 158 R HN 0.879 nan 8.270 nan 0.000 0.450 159 A N 4.627 127.482 122.820 0.059 0.000 2.355 159 A HA 0.766 5.086 4.320 -0.000 0.000 0.324 159 A C -0.915 176.646 177.584 -0.039 0.000 1.117 159 A CA -0.828 51.184 52.037 -0.042 0.000 0.785 159 A CB 1.599 20.420 19.000 -0.299 0.000 1.254 159 A HN 0.855 nan 8.150 nan 0.000 0.453 160 M N 1.944 121.506 119.600 -0.064 0.000 2.414 160 M HA 0.705 5.185 4.480 -0.000 0.000 0.287 160 M C -1.353 174.900 176.300 -0.080 0.000 1.181 160 M CA -0.456 54.822 55.300 -0.037 0.000 0.933 160 M CB 1.803 34.398 32.600 -0.008 0.000 1.732 160 M HN 1.186 nan 8.290 nan 0.000 0.486 161 A N 3.927 126.702 122.820 -0.074 0.000 2.311 161 A HA 0.983 5.303 4.320 -0.000 0.000 0.334 161 A C -0.809 176.687 177.584 -0.147 0.000 1.139 161 A CA -0.766 51.193 52.037 -0.129 0.000 0.830 161 A CB 0.937 19.862 19.000 -0.125 0.000 1.234 161 A HN 1.214 nan 8.150 nan 0.000 0.483 162 I N -2.797 117.657 120.570 -0.193 0.000 2.918 162 I HA 0.579 4.749 4.170 -0.000 0.000 0.301 162 I C -1.536 174.447 176.117 -0.225 0.000 1.312 162 I CA -1.018 60.194 61.300 -0.146 0.000 1.007 162 I CB 1.552 39.527 38.000 -0.042 0.000 1.281 162 I HN 0.565 nan 8.210 nan 0.000 0.440 163 Y N 2.833 123.122 120.300 -0.018 0.000 2.425 163 Y HA 0.218 4.768 4.550 0.000 0.000 0.331 163 Y C 1.545 177.448 175.900 0.005 0.000 1.157 163 Y CA 0.106 58.200 58.100 -0.009 0.000 1.372 163 Y CB 0.958 39.434 38.460 0.025 0.000 1.253 163 Y HN 0.635 nan 8.280 nan 0.000 0.536 164 K N 1.526 121.993 120.400 0.112 0.000 2.097 164 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 164 K C -0.135 176.524 176.600 0.099 0.000 1.050 164 K CA 0.947 57.273 56.287 0.065 0.000 0.938 164 K CB 0.114 32.627 32.500 0.021 0.000 0.718 164 K HN 0.758 nan 8.250 nan 0.000 0.442 165 Q N 0.460 120.359 119.800 0.164 0.000 2.332 165 Q HA -0.003 4.337 4.340 -0.000 0.000 0.263 165 Q C 1.175 177.233 176.000 0.098 0.000 0.979 165 Q CA -0.017 55.871 55.803 0.142 0.000 0.885 165 Q CB 1.453 30.320 28.738 0.214 0.000 1.218 165 Q HN 0.231 nan 8.270 nan 0.000 0.405 166 S N 2.504 118.220 115.700 0.026 0.000 2.389 166 S HA -0.394 4.076 4.470 -0.000 0.000 0.229 166 S C 1.535 176.108 174.600 -0.045 0.000 1.048 166 S CA 1.941 60.137 58.200 -0.008 0.000 1.117 166 S CB -0.529 62.656 63.200 -0.025 0.000 1.020 166 S HN 0.713 nan 8.310 nan 0.000 0.430 167 Q N 1.366 121.081 119.800 -0.143 0.000 2.061 167 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 167 Q C 1.973 177.865 176.000 -0.181 0.000 0.984 167 Q CA 2.129 57.804 55.803 -0.214 0.000 0.846 167 Q CB -1.192 27.326 28.738 -0.367 0.000 0.902 167 Q HN 0.868 nan 8.270 nan 0.000 0.421 168 H N -0.276 118.759 119.070 -0.058 0.000 2.545 168 H HA 0.091 4.647 4.556 -0.000 0.000 0.282 168 H C 1.516 176.846 175.328 0.003 0.000 1.020 168 H CA 0.699 56.674 56.048 -0.122 0.000 1.243 168 H CB -0.081 29.563 29.762 -0.198 0.000 1.377 168 H HN 0.184 nan 8.280 nan 0.000 0.581 169 M N 0.106 119.804 119.600 0.163 0.000 2.446 169 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 169 M C 1.455 177.824 176.300 0.115 0.000 1.066 169 M CA 1.309 56.701 55.300 0.154 0.000 1.087 169 M CB -0.077 32.575 32.600 0.088 0.000 1.406 169 M HN 0.348 nan 8.290 nan 0.000 0.459 170 T N -2.199 112.402 114.554 0.078 0.000 3.067 170 T HA 0.039 4.389 4.350 -0.000 0.000 0.257 170 T C 0.680 175.418 174.700 0.064 0.000 1.105 170 T CA 0.083 62.215 62.100 0.055 0.000 1.104 170 T CB -0.075 68.808 68.868 0.025 0.000 0.925 170 T HN 0.372 nan 8.240 nan 0.000 0.498 171 E N 2.419 122.665 120.200 0.077 0.000 2.166 171 E HA 0.239 4.589 4.350 -0.000 0.000 0.279 171 E C -0.558 176.134 176.600 0.153 0.000 1.095 171 E CA -0.332 56.103 56.400 0.059 0.000 0.888 171 E CB 0.593 30.245 29.700 -0.079 0.000 1.041 171 E HN 0.075 nan 8.360 nan 0.000 0.414 172 V N 5.114 125.068 119.914 0.066 0.000 2.584 172 V HA -0.100 4.020 4.120 -0.000 0.000 0.303 172 V C 0.414 176.548 176.094 0.066 0.000 1.035 172 V CA 0.177 62.477 62.300 0.001 0.000 1.172 172 V CB 0.655 32.421 31.823 -0.096 0.000 0.896 172 V HN 0.406 nan 8.190 nan 0.000 0.486 173 V N 7.712 127.648 119.914 0.037 0.000 2.555 173 V HA 0.535 4.655 4.120 -0.000 0.000 0.286 173 V C 0.395 176.493 176.094 0.007 0.000 1.044 173 V CA -0.088 62.234 62.300 0.038 0.000 1.026 173 V CB 0.727 32.412 31.823 -0.229 0.000 0.981 173 V HN 1.117 nan 8.190 nan 0.000 0.480 174 R N 3.276 123.837 120.500 0.100 0.000 2.741 174 R HA 0.611 4.951 4.340 -0.000 0.000 0.274 174 R C -0.829 175.565 176.300 0.158 0.000 1.029 174 R CA -1.210 54.993 56.100 0.171 0.000 0.880 174 R CB 1.333 31.786 30.300 0.255 0.000 1.264 174 R HN 0.380 nan 8.270 nan 0.000 0.465 175 R N 0.393 120.990 120.500 0.161 0.000 2.643 175 R HA 0.131 4.471 4.340 -0.000 0.000 0.270 175 R C 0.337 176.718 176.300 0.135 0.000 1.061 175 R CA 0.151 56.339 56.100 0.147 0.000 1.107 175 R CB 0.306 30.684 30.300 0.131 0.000 0.999 175 R HN 0.761 nan 8.270 nan 0.000 0.460 176 C N 2.709 122.100 119.300 0.151 0.000 2.727 176 C HA 0.197 4.657 4.460 -0.000 0.000 0.401 176 C C -1.076 173.966 174.990 0.086 0.000 1.294 176 C CA -1.600 57.484 59.018 0.110 0.000 2.134 176 C CB 0.376 28.178 27.740 0.103 0.000 2.724 176 C HN 0.635 nan 8.230 nan 0.000 0.677 177 P HA -0.174 nan 4.420 nan 0.000 0.215 177 P C 1.468 178.793 177.300 0.043 0.000 1.157 177 P CA 2.311 65.438 63.100 0.045 0.000 0.874 177 P CB -0.329 31.392 31.700 0.036 0.000 0.790 178 H N -0.508 118.522 119.070 -0.067 0.000 2.253 178 H HA -0.176 4.380 4.556 -0.000 0.000 0.296 178 H C 2.022 177.313 175.328 -0.062 0.000 1.074 178 H CA 2.127 58.109 56.048 -0.110 0.000 1.263 178 H CB -1.136 28.491 29.762 -0.224 0.000 1.363 178 H HN 0.229 nan 8.280 nan 0.000 0.489 179 H N -0.819 118.198 119.070 -0.088 0.000 2.422 179 H HA -0.110 4.446 4.556 0.000 0.000 0.298 179 H C 2.331 177.594 175.328 -0.108 0.000 1.098 179 H CA 1.142 57.110 56.048 -0.133 0.000 1.315 179 H CB 0.124 29.893 29.762 0.011 0.000 1.382 179 H HN 0.637 nan 8.280 nan 0.000 0.523 180 E N 1.310 121.545 120.200 0.058 0.000 2.072 180 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 180 E C 2.401 178.988 176.600 -0.022 0.000 0.982 180 E CA 0.648 57.063 56.400 0.026 0.000 0.803 180 E CB 0.077 29.799 29.700 0.036 0.000 0.755 180 E HN 0.367 nan 8.360 nan 0.000 0.453 181 R N -0.011 120.457 120.500 -0.053 0.000 2.081 181 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 181 R C 1.307 177.555 176.300 -0.086 0.000 1.131 181 R CA 1.750 57.813 56.100 -0.062 0.000 0.960 181 R CB -0.337 29.931 30.300 -0.053 0.000 0.856 181 R HN 0.293 nan 8.270 nan 0.000 0.436 182 C N 1.348 120.552 119.300 -0.161 0.000 2.480 182 C HA 0.285 4.745 4.460 -0.000 0.000 0.317 182 C C 0.909 175.857 174.990 -0.071 0.000 1.300 182 C CA -0.685 58.252 59.018 -0.134 0.000 1.706 182 C CB -1.260 26.340 27.740 -0.233 0.000 1.840 182 C HN 0.406 nan 8.230 nan 0.000 0.596 183 S N 2.069 117.739 115.700 -0.051 0.000 2.573 183 S HA 0.214 4.684 4.470 -0.000 0.000 0.277 183 S C 0.116 174.693 174.600 -0.038 0.000 1.346 183 S CA 0.155 58.334 58.200 -0.035 0.000 1.034 183 S CB 0.363 63.545 63.200 -0.031 0.000 0.879 183 S HN 0.719 nan 8.310 nan 0.000 0.528 184 D N 0.823 121.199 120.400 -0.040 0.000 2.592 184 D HA 0.701 5.341 4.640 -0.000 0.000 0.259 184 D C -0.411 175.855 176.300 -0.057 0.000 1.144 184 D CA -0.566 53.410 54.000 -0.040 0.000 1.080 184 D CB 1.288 42.069 40.800 -0.032 0.000 1.225 184 D HN 0.474 nan 8.370 nan 0.000 0.619 185 S N -1.959 113.706 115.700 -0.058 0.000 2.636 185 S HA 0.397 4.867 4.470 -0.000 0.000 0.268 185 S C -1.767 172.796 174.600 -0.063 0.000 1.159 185 S CA -0.227 57.924 58.200 -0.081 0.000 0.815 185 S CB 0.973 64.112 63.200 -0.102 0.000 1.130 185 S HN 0.607 nan 8.310 nan 0.000 0.471 186 D N -0.285 120.072 120.400 -0.072 0.000 2.535 186 D HA 0.398 5.038 4.640 -0.000 0.000 0.229 186 D C 1.108 177.385 176.300 -0.038 0.000 1.238 186 D CA 0.558 54.532 54.000 -0.043 0.000 0.824 186 D CB 0.124 40.909 40.800 -0.025 0.000 1.045 186 D HN 1.239 nan 8.370 nan 0.000 0.500 187 G N 0.049 108.818 108.800 -0.053 0.000 2.194 187 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.236 187 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.236 187 G C 0.645 175.518 174.900 -0.045 0.000 0.987 187 G CA 0.488 45.563 45.100 -0.040 0.000 0.635 187 G HN 0.393 nan 8.290 nan 0.000 0.520 188 L N -0.564 120.616 121.223 -0.071 0.000 2.688 188 L HA 0.676 5.016 4.340 -0.000 0.000 0.216 188 L C 1.694 178.358 176.870 -0.344 0.000 1.036 188 L CA 0.395 55.192 54.840 -0.072 0.000 0.906 188 L CB -0.406 41.717 42.059 0.107 0.000 1.501 188 L HN 0.388 nan 8.230 nan 0.000 0.489 189 A N 2.101 124.611 122.820 -0.517 0.000 2.524 189 A HA 0.437 4.757 4.320 -0.000 0.000 0.250 189 A C -2.374 174.807 177.584 -0.672 0.000 1.078 189 A CA -0.603 50.792 52.037 -1.071 0.000 0.761 189 A CB -0.704 17.917 19.000 -0.632 0.000 1.012 189 A HN -0.044 nan 8.150 nan 0.000 0.500 190 P HA 0.280 nan 4.420 nan 0.000 0.279 190 P C -2.047 175.143 177.300 -0.184 0.000 1.252 190 P CA -1.636 61.262 63.100 -0.338 0.000 0.811 190 P CB 0.425 31.991 31.700 -0.224 0.000 1.035 191 P HA -0.126 nan 4.420 nan 0.000 0.226 191 P C 1.135 178.426 177.300 -0.015 0.000 1.153 191 P CA 1.265 64.335 63.100 -0.052 0.000 0.777 191 P CB -0.057 31.619 31.700 -0.041 0.000 0.794 192 Q N -0.798 118.988 119.800 -0.023 0.000 2.331 192 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 192 Q C 0.529 176.456 176.000 -0.122 0.000 0.944 192 Q CA 0.779 56.543 55.803 -0.064 0.000 0.892 192 Q CB -1.124 27.539 28.738 -0.126 0.000 0.983 192 Q HN 0.417 nan 8.270 nan 0.000 0.482 193 H N 1.165 120.085 119.070 -0.250 0.000 2.803 193 H HA 0.046 4.602 4.556 -0.000 0.000 0.330 193 H C 0.972 176.320 175.328 0.034 0.000 1.057 193 H CA -0.012 55.978 56.048 -0.096 0.000 1.458 193 H CB 1.763 31.504 29.762 -0.033 0.000 1.470 193 H HN 0.146 nan 8.280 nan 0.000 0.560 194 L N 4.675 126.023 121.223 0.208 0.000 2.127 194 L HA 0.136 4.476 4.340 -0.000 0.000 0.203 194 L C 0.527 177.476 176.870 0.132 0.000 1.080 194 L CA 1.288 56.227 54.840 0.165 0.000 0.768 194 L CB 0.259 42.416 42.059 0.163 0.000 0.924 194 L HN 0.446 nan 8.230 nan 0.000 0.444 195 I N 1.234 121.877 120.570 0.122 0.000 2.331 195 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 195 I C -0.020 176.189 176.117 0.152 0.000 0.998 195 I CA -0.318 60.964 61.300 -0.030 0.000 1.267 195 I CB 0.950 38.865 38.000 -0.143 0.000 1.386 195 I HN 0.154 nan 8.210 nan 0.000 0.476 196 R N 4.185 124.757 120.500 0.120 0.000 2.892 196 R HA 0.754 5.094 4.340 -0.000 0.000 0.265 196 R C -1.303 175.134 176.300 0.227 0.000 1.025 196 R CA -1.020 55.241 56.100 0.269 0.000 0.982 196 R CB 2.704 33.117 30.300 0.187 0.000 1.185 196 R HN 0.303 nan 8.270 nan 0.000 0.484 197 V N 1.495 121.523 119.914 0.190 0.000 2.370 197 V HA 0.183 4.303 4.120 -0.000 0.000 0.283 197 V C -0.039 176.083 176.094 0.047 0.000 1.023 197 V CA -0.545 61.789 62.300 0.058 0.000 0.857 197 V CB 1.399 33.189 31.823 -0.055 0.000 0.985 197 V HN 0.704 nan 8.190 nan 0.000 0.443 198 E N 3.851 124.065 120.200 0.022 0.000 2.266 198 E HA 0.486 4.836 4.350 -0.000 0.000 0.277 198 E C 0.873 177.466 176.600 -0.011 0.000 1.018 198 E CA 0.213 56.621 56.400 0.013 0.000 0.840 198 E CB 1.298 31.004 29.700 0.010 0.000 1.082 198 E HN 1.009 nan 8.360 nan 0.000 0.395 199 G N 4.014 112.800 108.800 -0.023 0.000 2.356 199 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.296 199 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.296 199 G C -0.190 174.695 174.900 -0.025 0.000 1.022 199 G CA 0.688 45.769 45.100 -0.033 0.000 0.961 199 G HN 0.548 nan 8.290 nan 0.000 0.510 200 N N -0.217 118.470 118.700 -0.021 0.000 2.707 200 N HA 0.211 4.951 4.740 -0.000 0.000 0.249 200 N C 1.284 176.780 175.510 -0.024 0.000 1.299 200 N CA -0.672 52.358 53.050 -0.034 0.000 0.769 200 N CB 0.396 38.849 38.487 -0.057 0.000 1.236 200 N HN 0.117 nan 8.380 nan 0.000 0.524 201 L N 1.155 122.366 121.223 -0.020 0.000 2.661 201 L HA -0.058 4.282 4.340 -0.000 0.000 0.236 201 L C 1.506 178.366 176.870 -0.015 0.000 1.176 201 L CA 0.952 55.785 54.840 -0.012 0.000 0.836 201 L CB 0.033 42.082 42.059 -0.016 0.000 0.960 201 L HN 0.304 nan 8.230 nan 0.000 0.455 202 R N -1.563 118.920 120.500 -0.029 0.000 2.508 202 R HA 0.151 4.491 4.340 -0.000 0.000 0.300 202 R C 0.253 176.526 176.300 -0.046 0.000 0.970 202 R CA -0.297 55.782 56.100 -0.034 0.000 1.102 202 R CB 0.956 31.230 30.300 -0.042 0.000 1.246 202 R HN 0.025 nan 8.270 nan 0.000 0.539 203 V N 1.535 121.417 119.914 -0.053 0.000 2.999 203 V HA 0.006 4.126 4.120 -0.000 0.000 0.307 203 V C -0.004 176.021 176.094 -0.115 0.000 1.084 203 V CA 0.515 62.746 62.300 -0.115 0.000 1.155 203 V CB 1.290 33.036 31.823 -0.129 0.000 0.975 203 V HN 0.229 nan 8.190 nan 0.000 0.490 204 E N 4.203 124.269 120.200 -0.223 0.000 2.314 204 E HA 0.376 4.726 4.350 -0.000 0.000 0.272 204 E C -2.148 174.285 176.600 -0.278 0.000 0.884 204 E CA -0.653 55.668 56.400 -0.131 0.000 0.753 204 E CB 1.891 31.557 29.700 -0.056 0.000 1.213 204 E HN 0.666 nan 8.360 nan 0.000 0.432 205 Y N 2.898 123.164 120.300 -0.057 0.000 2.341 205 Y HA 0.349 4.899 4.550 0.000 0.000 0.338 205 Y C -0.181 175.745 175.900 0.044 0.000 0.965 205 Y CA -1.006 57.038 58.100 -0.094 0.000 1.108 205 Y CB 1.540 39.743 38.460 -0.429 0.000 1.180 205 Y HN 0.406 nan 8.280 nan 0.000 0.458 206 L N 1.489 122.903 121.223 0.319 0.000 2.346 206 L HA 0.701 5.041 4.340 -0.000 0.000 0.276 206 L C -1.260 175.826 176.870 0.361 0.000 1.006 206 L CA -1.036 53.973 54.840 0.282 0.000 0.817 206 L CB 2.043 44.188 42.059 0.143 0.000 1.272 206 L HN 0.565 nan 8.230 nan 0.000 0.421 207 D N 2.004 122.572 120.400 0.280 0.000 2.432 207 D HA 0.227 4.866 4.640 -0.000 0.000 0.265 207 D C -1.023 175.374 176.300 0.161 0.000 1.160 207 D CA -0.124 54.046 54.000 0.284 0.000 0.911 207 D CB 0.552 41.539 40.800 0.311 0.000 1.052 207 D HN 0.804 nan 8.370 nan 0.000 0.508 208 D N 1.153 121.609 120.400 0.092 0.000 2.520 208 D HA -0.056 4.584 4.640 -0.000 0.000 0.243 208 D C 1.389 177.583 176.300 -0.177 0.000 1.160 208 D CA 0.523 54.511 54.000 -0.021 0.000 0.877 208 D CB 0.774 41.556 40.800 -0.030 0.000 1.150 208 D HN 0.279 nan 8.370 nan 0.000 0.494 209 R N 2.677 123.054 120.500 -0.205 0.000 2.159 209 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 209 R C 0.787 176.706 176.300 -0.635 0.000 1.131 209 R CA 1.244 57.106 56.100 -0.398 0.000 0.982 209 R CB -0.090 30.092 30.300 -0.197 0.000 0.868 209 R HN 0.585 nan 8.270 nan 0.000 0.453 210 N N -1.495 116.972 118.700 -0.388 0.000 2.236 210 N HA -0.023 4.717 4.740 -0.000 0.000 0.196 210 N C 0.655 176.019 175.510 -0.244 0.000 1.114 210 N CA 0.712 53.576 53.050 -0.311 0.000 0.859 210 N CB 0.906 39.300 38.487 -0.155 0.000 0.982 210 N HN 0.174 nan 8.380 nan 0.000 0.493 211 T N -4.239 110.173 114.554 -0.235 0.000 2.993 211 T HA 0.205 4.555 4.350 -0.000 0.000 0.260 211 T C 0.680 175.434 174.700 0.091 0.000 0.939 211 T CA -0.257 61.816 62.100 -0.045 0.000 0.886 211 T CB -0.017 68.839 68.868 -0.020 0.000 1.209 211 T HN 0.061 nan 8.240 nan 0.000 0.518 212 F N -0.076 119.873 119.950 -0.000 0.000 2.691 212 F HA -0.194 4.333 4.527 0.000 0.000 0.487 212 F C 0.722 176.495 175.800 -0.044 0.000 0.547 212 F CA 0.340 58.342 58.000 0.003 0.000 0.988 212 F CB -1.603 37.399 39.000 0.002 0.000 1.675 212 F HN 0.201 nan 8.300 nan 0.000 0.269 213 R N 1.994 122.526 120.500 0.054 0.000 2.478 213 R HA -0.022 4.318 4.340 -0.000 0.000 0.281 213 R C -0.070 176.221 176.300 -0.015 0.000 0.939 213 R CA 0.846 56.917 56.100 -0.049 0.000 1.120 213 R CB -0.047 30.247 30.300 -0.010 0.000 0.885 213 R HN 0.207 nan 8.270 nan 0.000 0.415 214 H N 0.833 119.885 119.070 -0.030 0.000 2.479 214 H HA 0.554 5.110 4.556 -0.000 0.000 0.335 214 H C -0.054 175.285 175.328 0.019 0.000 1.142 214 H CA -0.624 55.367 56.048 -0.094 0.000 1.234 214 H CB 1.778 31.227 29.762 -0.523 0.000 1.503 214 H HN 0.680 nan 8.280 nan 0.000 0.510 215 S N 0.434 116.314 115.700 0.300 0.000 2.565 215 S HA 0.555 5.025 4.470 -0.000 0.000 0.269 215 S C -1.051 173.677 174.600 0.213 0.000 1.153 215 S CA -0.905 57.427 58.200 0.219 0.000 0.835 215 S CB 1.334 64.598 63.200 0.107 0.000 1.122 215 S HN 0.432 nan 8.310 nan 0.000 0.462 216 V N 0.323 120.271 119.914 0.057 0.000 2.487 216 V HA 0.897 5.017 4.120 -0.000 0.000 0.298 216 V C -0.320 175.717 176.094 -0.094 0.000 1.028 216 V CA -0.788 61.396 62.300 -0.194 0.000 0.860 216 V CB 0.898 32.551 31.823 -0.283 0.000 0.991 216 V HN 0.957 nan 8.190 nan 0.000 0.427 217 V N 5.208 125.039 119.914 -0.138 0.000 2.656 217 V HA 0.818 4.938 4.120 -0.000 0.000 0.307 217 V C -0.771 175.275 176.094 -0.080 0.000 1.051 217 V CA -0.298 61.968 62.300 -0.056 0.000 0.893 217 V CB 2.210 34.015 31.823 -0.030 0.000 0.999 217 V HN 0.812 nan 8.190 nan 0.000 0.426 218 V N 7.700 127.590 119.914 -0.039 0.000 2.960 218 V HA 0.693 4.813 4.120 -0.000 0.000 0.315 218 V C -2.353 173.721 176.094 -0.032 0.000 1.087 218 V CA -2.246 60.021 62.300 -0.055 0.000 0.982 218 V CB 3.071 34.851 31.823 -0.072 0.000 1.039 218 V HN 0.875 nan 8.190 nan 0.000 0.437 219 P HA 0.158 nan 4.420 nan 0.000 0.274 219 P C -1.472 175.811 177.300 -0.029 0.000 1.231 219 P CA 0.011 63.094 63.100 -0.029 0.000 0.790 219 P CB 0.211 31.882 31.700 -0.047 0.000 0.951 220 Y N 1.762 122.010 120.300 -0.087 0.000 2.436 220 Y HA 0.164 4.714 4.550 -0.000 0.000 0.336 220 Y C 0.167 176.012 175.900 -0.091 0.000 1.049 220 Y CA 0.240 58.282 58.100 -0.097 0.000 1.294 220 Y CB 0.431 38.814 38.460 -0.127 0.000 1.179 220 Y HN 0.323 nan 8.280 nan 0.000 0.520 221 E N 8.998 128.624 120.200 -0.956 0.000 2.129 221 E HA 0.296 4.646 4.350 -0.000 0.000 0.268 221 E C -2.520 173.508 176.600 -0.952 0.000 0.900 221 E CA -2.419 53.554 56.400 -0.712 0.000 0.755 221 E CB 1.303 30.768 29.700 -0.392 0.000 1.117 221 E HN 0.512 nan 8.360 nan 0.000 0.410 222 P HA 0.088 nan 4.420 nan 0.000 0.269 222 P C -2.505 174.637 177.300 -0.263 0.000 1.215 222 P CA -1.168 61.721 63.100 -0.353 0.000 0.780 222 P CB -0.231 31.422 31.700 -0.079 0.000 0.898 223 P HA 0.098 nan 4.420 nan 0.000 0.269 223 P C -0.176 177.046 177.300 -0.129 0.000 1.215 223 P CA 0.127 63.120 63.100 -0.179 0.000 0.780 223 P CB 0.393 31.980 31.700 -0.189 0.000 0.898 224 E N 0.012 120.141 120.200 -0.120 0.000 2.390 224 E HA 0.135 4.485 4.350 -0.000 0.000 0.261 224 E C -0.163 176.397 176.600 -0.067 0.000 1.076 224 E CA -0.695 55.653 56.400 -0.087 0.000 0.905 224 E CB 0.405 30.058 29.700 -0.078 0.000 0.984 224 E HN 0.130 nan 8.360 nan 0.000 0.427 225 V N 2.509 122.393 119.914 -0.049 0.000 2.752 225 V HA -0.047 4.073 4.120 -0.000 0.000 0.306 225 V C 1.450 177.523 176.094 -0.034 0.000 1.099 225 V CA 2.123 64.402 62.300 -0.035 0.000 1.240 225 V CB 0.265 32.072 31.823 -0.027 0.000 0.887 225 V HN 1.074 nan 8.190 nan 0.000 0.499 226 G N 3.714 112.498 108.800 -0.026 0.000 2.184 226 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.264 226 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.264 226 G C 0.323 175.203 174.900 -0.032 0.000 0.975 226 G CA 0.312 45.398 45.100 -0.022 0.000 0.642 226 G HN 0.815 nan 8.290 nan 0.000 0.536 227 S N -0.623 115.044 115.700 -0.055 0.000 2.704 227 S HA 0.635 5.105 4.470 -0.000 0.000 0.305 227 S C 0.496 175.030 174.600 -0.111 0.000 1.107 227 S CA -0.259 57.888 58.200 -0.088 0.000 0.993 227 S CB 1.511 64.639 63.200 -0.120 0.000 1.110 227 S HN 0.218 nan 8.310 nan 0.000 0.534 228 D N -0.126 120.158 120.400 -0.193 0.000 2.455 228 D HA 0.182 4.822 4.640 -0.000 0.000 0.228 228 D C 0.567 176.459 176.300 -0.680 0.000 1.070 228 D CA 0.478 54.312 54.000 -0.278 0.000 0.881 228 D CB 0.456 41.208 40.800 -0.081 0.000 1.087 228 D HN 0.599 nan 8.370 nan 0.000 0.498 229 C N -1.179 117.656 119.300 -0.775 0.000 3.285 229 C HA 0.783 5.243 4.460 -0.000 0.000 0.320 229 C C -0.271 174.430 174.990 -0.482 0.000 1.411 229 C CA -0.708 57.775 59.018 -0.892 0.000 1.429 229 C CB 1.594 28.359 27.740 -1.626 0.000 1.812 229 C HN -0.006 nan 8.230 nan 0.000 0.454 230 T N 1.189 115.511 114.554 -0.386 0.000 2.812 230 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 230 T C -0.361 174.185 174.700 -0.256 0.000 0.990 230 T CA 0.194 62.126 62.100 -0.280 0.000 0.960 230 T CB 0.788 69.485 68.868 -0.285 0.000 0.948 230 T HN 0.927 nan 8.240 nan 0.000 0.438 231 T N 6.005 120.397 114.554 -0.270 0.000 2.867 231 T HA 0.613 4.963 4.350 -0.000 0.000 0.282 231 T C -0.258 174.211 174.700 -0.385 0.000 1.000 231 T CA -0.708 61.188 62.100 -0.339 0.000 1.042 231 T CB 0.616 69.246 68.868 -0.396 0.000 0.973 231 T HN 0.481 nan 8.240 nan 0.000 0.465 232 I N 2.747 123.045 120.570 -0.453 0.000 2.436 232 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 232 I C -0.573 175.158 176.117 -0.644 0.000 1.010 232 I CA -0.748 60.247 61.300 -0.508 0.000 1.098 232 I CB 1.664 39.337 38.000 -0.544 0.000 1.266 232 I HN 0.694 nan 8.210 nan 0.000 0.434 233 H N 5.577 124.429 119.070 -0.363 0.000 2.519 233 H HA 0.507 5.063 4.556 -0.000 0.000 0.316 233 H C -1.138 174.008 175.328 -0.302 0.000 1.065 233 H CA -0.076 55.830 56.048 -0.237 0.000 1.264 233 H CB 1.051 30.744 29.762 -0.115 0.000 1.413 233 H HN 0.329 nan 8.280 nan 0.000 0.465 234 Y N 1.325 121.690 120.300 0.109 0.000 2.528 234 Y HA 0.363 4.913 4.550 -0.000 0.000 0.335 234 Y C -0.069 175.817 175.900 -0.023 0.000 1.093 234 Y CA -1.078 57.021 58.100 -0.002 0.000 1.134 234 Y CB 1.527 39.949 38.460 -0.063 0.000 1.253 234 Y HN 0.650 nan 8.280 nan 0.000 0.478 235 N N 0.201 118.927 118.700 0.042 0.000 2.249 235 N HA 0.397 5.137 4.740 -0.000 0.000 0.296 235 N C -2.152 173.262 175.510 -0.160 0.000 1.051 235 N CA -0.842 52.220 53.050 0.020 0.000 0.815 235 N CB 1.646 40.173 38.487 0.066 0.000 1.487 235 N HN 0.364 nan 8.380 nan 0.000 0.475 236 Y N 1.566 121.946 120.300 0.134 0.000 2.353 236 Y HA 0.253 4.803 4.550 -0.000 0.000 0.340 236 Y C 0.879 176.809 175.900 0.050 0.000 0.972 236 Y CA -0.924 57.231 58.100 0.091 0.000 1.157 236 Y CB 1.027 39.533 38.460 0.077 0.000 1.157 236 Y HN 0.484 nan 8.280 nan 0.000 0.495 237 M N 1.126 120.809 119.600 0.137 0.000 2.659 237 M HA 0.057 4.537 4.480 -0.000 0.000 0.243 237 M C -0.173 176.116 176.300 -0.019 0.000 1.111 237 M CA 0.301 55.626 55.300 0.041 0.000 1.070 237 M CB -1.015 31.599 32.600 0.024 0.000 1.525 237 M HN 0.526 nan 8.290 nan 0.000 0.517 238 C N 0.197 119.537 119.300 0.066 0.000 2.994 238 C HA 0.494 4.954 4.460 -0.000 0.000 0.305 238 C C 0.251 175.303 174.990 0.102 0.000 1.251 238 C CA -1.380 57.690 59.018 0.086 0.000 1.478 238 C CB 2.101 29.949 27.740 0.180 0.000 1.922 238 C HN 0.339 nan 8.230 nan 0.000 0.472 239 N N 0.732 119.502 118.700 0.118 0.000 2.483 239 N HA 0.186 4.926 4.740 -0.000 0.000 0.269 239 N C 0.951 176.496 175.510 0.059 0.000 1.209 239 N CA 0.004 53.104 53.050 0.082 0.000 0.969 239 N CB 1.118 39.661 38.487 0.093 0.000 1.173 239 N HN 0.651 nan 8.380 nan 0.000 0.475 240 S N -0.123 115.584 115.700 0.012 0.000 2.442 240 S HA -0.124 4.346 4.470 -0.000 0.000 0.236 240 S C 1.537 176.149 174.600 0.020 0.000 1.007 240 S CA 1.118 59.312 58.200 -0.011 0.000 0.965 240 S CB -0.143 63.019 63.200 -0.064 0.000 0.773 240 S HN 0.720 nan 8.310 nan 0.000 0.504 241 S N -0.438 115.282 115.700 0.034 0.000 2.634 241 S HA 0.152 4.622 4.470 -0.000 0.000 0.221 241 S C 0.398 175.027 174.600 0.049 0.000 0.952 241 S CA -0.479 57.742 58.200 0.036 0.000 0.930 241 S CB -0.828 62.391 63.200 0.031 0.000 0.780 241 S HN 0.344 nan 8.310 nan 0.000 0.498 242 C N 3.639 122.984 119.300 0.074 0.000 2.693 242 C HA 0.312 4.772 4.460 -0.000 0.000 0.393 242 C C 0.668 175.689 174.990 0.051 0.000 1.348 242 C CA -0.360 58.710 59.018 0.086 0.000 1.508 242 C CB -2.196 25.634 27.740 0.151 0.000 2.295 242 C HN 0.565 nan 8.230 nan 0.000 0.605 243 M N 2.992 122.605 119.600 0.022 0.000 2.251 243 M HA 0.320 4.800 4.480 -0.000 0.000 0.343 243 M C 1.392 177.698 176.300 0.010 0.000 1.245 243 M CA 1.558 56.862 55.300 0.006 0.000 1.061 243 M CB -0.111 32.483 32.600 -0.010 0.000 1.723 243 M HN 0.935 nan 8.290 nan 0.000 0.449 244 G N 1.803 110.608 108.800 0.008 0.000 2.258 244 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.233 244 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.233 244 G C 0.494 175.414 174.900 0.034 0.000 1.006 244 G CA 0.261 45.369 45.100 0.013 0.000 0.620 244 G HN 1.111 nan 8.290 nan 0.000 0.511 245 G N -0.775 108.059 108.800 0.057 0.000 3.306 245 G HA2 0.481 4.441 3.960 -0.000 0.000 0.202 245 G HA3 0.481 4.441 3.960 -0.000 0.000 0.202 245 G C 1.213 176.188 174.900 0.125 0.000 1.673 245 G CA 0.719 45.877 45.100 0.098 0.000 0.776 245 G HN 0.386 nan 8.290 nan 0.000 0.740 246 M N 0.190 119.879 119.600 0.149 0.000 2.260 246 M HA -0.045 4.435 4.480 -0.000 0.000 0.261 246 M C 1.422 177.795 176.300 0.122 0.000 1.066 246 M CA 1.282 56.694 55.300 0.187 0.000 1.082 246 M CB -0.392 32.259 32.600 0.084 0.000 1.388 246 M HN 0.523 nan 8.290 nan 0.000 0.419 247 N N 0.933 119.666 118.700 0.055 0.000 2.666 247 N HA -0.285 4.455 4.740 -0.000 0.000 0.248 247 N C -0.433 175.076 175.510 -0.003 0.000 1.118 247 N CA 1.522 54.576 53.050 0.007 0.000 0.722 247 N CB -0.638 37.827 38.487 -0.036 0.000 1.050 247 N HN 0.673 nan 8.380 nan 0.000 0.550 248 R N -3.780 116.731 120.500 0.018 0.000 3.686 248 R HA -0.191 4.149 4.340 -0.000 0.000 0.474 248 R C -0.511 175.794 176.300 0.009 0.000 0.959 248 R CA 1.264 57.370 56.100 0.009 0.000 1.229 248 R CB -1.366 28.937 30.300 0.005 0.000 1.907 248 R HN 0.419 nan 8.270 nan 0.000 0.511 249 R N 1.416 121.934 120.500 0.031 0.000 2.404 249 R HA 0.349 4.689 4.340 -0.000 0.000 0.291 249 R C -2.378 173.968 176.300 0.077 0.000 1.025 249 R CA -1.881 54.255 56.100 0.060 0.000 0.991 249 R CB 0.581 30.889 30.300 0.014 0.000 1.053 249 R HN -0.201 nan 8.270 nan 0.000 0.479 250 P HA 0.063 nan 4.420 nan 0.000 0.271 250 P C -0.614 176.635 177.300 -0.085 0.000 1.216 250 P CA 0.046 63.121 63.100 -0.040 0.000 0.776 250 P CB 0.519 32.198 31.700 -0.035 0.000 0.881 251 I N -0.084 120.365 120.570 -0.201 0.000 2.846 251 I HA 0.605 4.775 4.170 -0.000 0.000 0.307 251 I C -1.110 174.865 176.117 -0.236 0.000 1.053 251 I CA -1.149 59.979 61.300 -0.288 0.000 1.050 251 I CB 1.798 39.556 38.000 -0.404 0.000 1.239 251 I HN 0.020 nan 8.210 nan 0.000 0.439 252 L N 2.954 124.040 121.223 -0.229 0.000 2.346 252 L HA 0.589 4.929 4.340 -0.000 0.000 0.276 252 L C -0.502 176.180 176.870 -0.313 0.000 1.006 252 L CA -0.585 54.115 54.840 -0.234 0.000 0.817 252 L CB 2.144 44.117 42.059 -0.143 0.000 1.272 252 L HN 0.668 nan 8.230 nan 0.000 0.421 253 T N 3.740 117.967 114.554 -0.545 0.000 2.767 253 T HA 0.586 4.936 4.350 -0.000 0.000 0.284 253 T C -0.098 174.330 174.700 -0.453 0.000 0.973 253 T CA -0.217 61.527 62.100 -0.592 0.000 0.996 253 T CB 1.044 69.408 68.868 -0.840 0.000 0.927 253 T HN 0.277 nan 8.240 nan 0.000 0.456 254 I N 4.452 124.903 120.570 -0.198 0.000 2.355 254 I HA 0.371 4.541 4.170 -0.000 0.000 0.288 254 I C -0.219 175.931 176.117 0.055 0.000 0.999 254 I CA -0.908 60.370 61.300 -0.037 0.000 1.163 254 I CB 1.188 39.181 38.000 -0.012 0.000 1.316 254 I HN 0.373 nan 8.210 nan 0.000 0.454 255 I N 5.020 125.713 120.570 0.206 0.000 2.365 255 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 255 I C 0.210 176.489 176.117 0.271 0.000 1.004 255 I CA -0.042 61.437 61.300 0.297 0.000 1.311 255 I CB 1.375 39.681 38.000 0.511 0.000 1.401 255 I HN 0.483 nan 8.210 nan 0.000 0.491 256 T N 6.813 121.441 114.554 0.124 0.000 2.840 256 T HA 0.401 4.751 4.350 -0.000 0.000 0.287 256 T C -0.435 174.181 174.700 -0.140 0.000 0.991 256 T CA -0.408 61.697 62.100 0.009 0.000 0.964 256 T CB 1.473 70.353 68.868 0.019 0.000 0.954 256 T HN 0.226 nan 8.240 nan 0.000 0.438 257 L N 5.018 126.023 121.223 -0.364 0.000 2.349 257 L HA 0.563 4.903 4.340 -0.000 0.000 0.275 257 L C 0.217 176.958 176.870 -0.216 0.000 1.115 257 L CA 0.309 54.890 54.840 -0.431 0.000 0.820 257 L CB 0.324 41.940 42.059 -0.739 0.000 1.135 257 L HN 0.784 nan 8.230 nan 0.000 0.445 258 E N 1.867 121.970 120.200 -0.163 0.000 2.430 258 E HA 0.395 4.745 4.350 -0.000 0.000 0.279 258 E C -1.592 174.956 176.600 -0.086 0.000 1.003 258 E CA -0.975 55.368 56.400 -0.094 0.000 0.801 258 E CB 1.355 31.022 29.700 -0.056 0.000 1.313 258 E HN 0.381 nan 8.360 nan 0.000 0.459 259 D N 0.127 120.494 120.400 -0.054 0.000 2.340 259 D HA 0.092 4.732 4.640 -0.000 0.000 0.251 259 D C 1.010 177.293 176.300 -0.029 0.000 1.080 259 D CA 0.184 54.157 54.000 -0.045 0.000 0.971 259 D CB 1.681 42.459 40.800 -0.038 0.000 1.137 259 D HN 0.551 nan 8.370 nan 0.000 0.475 260 S N -0.115 115.572 115.700 -0.023 0.000 2.461 260 S HA -0.224 4.246 4.470 -0.000 0.000 0.246 260 S C 1.718 176.311 174.600 -0.012 0.000 1.007 260 S CA 1.573 59.764 58.200 -0.015 0.000 0.976 260 S CB -0.328 62.865 63.200 -0.012 0.000 0.763 260 S HN 0.458 nan 8.310 nan 0.000 0.508 261 S N 0.803 116.496 115.700 -0.011 0.000 2.425 261 S HA 0.430 4.900 4.470 -0.000 0.000 0.225 261 S C 1.755 176.349 174.600 -0.011 0.000 1.024 261 S CA 0.451 58.646 58.200 -0.008 0.000 0.951 261 S CB -0.668 62.529 63.200 -0.005 0.000 0.796 261 S HN 1.381 nan 8.310 nan 0.000 0.498 262 G N 1.418 110.209 108.800 -0.015 0.000 2.168 262 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.197 262 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.197 262 G C -0.399 174.490 174.900 -0.019 0.000 0.997 262 G CA -0.370 44.720 45.100 -0.017 0.000 0.658 262 G HN 0.434 nan 8.290 nan 0.000 0.513 263 N N 0.496 119.187 118.700 -0.015 0.000 2.497 263 N HA 0.341 5.081 4.740 -0.000 0.000 0.271 263 N C 0.428 175.932 175.510 -0.010 0.000 1.142 263 N CA -0.270 52.774 53.050 -0.011 0.000 0.965 263 N CB 1.753 40.242 38.487 0.003 0.000 1.077 263 N HN 0.440 nan 8.380 nan 0.000 0.462 264 L N 2.812 124.020 121.223 -0.025 0.000 2.513 264 L HA 0.018 4.358 4.340 -0.000 0.000 0.272 264 L C 0.645 177.564 176.870 0.083 0.000 1.187 264 L CA 0.377 55.205 54.840 -0.019 0.000 0.895 264 L CB 0.206 42.199 42.059 -0.109 0.000 1.147 264 L HN 0.554 nan 8.230 nan 0.000 0.483 265 L N 5.056 126.351 121.223 0.120 0.000 2.642 265 L HA 0.550 4.890 4.340 -0.000 0.000 0.233 265 L C 0.872 177.938 176.870 0.327 0.000 1.077 265 L CA 0.197 55.179 54.840 0.237 0.000 0.879 265 L CB 0.035 42.135 42.059 0.068 0.000 1.151 265 L HN 0.774 nan 8.230 nan 0.000 0.495 266 G N -0.180 108.759 108.800 0.232 0.000 2.601 266 G HA2 0.634 4.594 3.960 -0.000 0.000 0.291 266 G HA3 0.634 4.594 3.960 -0.000 0.000 0.291 266 G C -1.751 173.297 174.900 0.247 0.000 1.456 266 G CA -0.492 44.758 45.100 0.250 0.000 0.804 266 G HN -0.154 nan 8.290 nan 0.000 0.499 267 R N 0.154 120.933 120.500 0.466 0.000 2.594 267 R HA 0.419 4.759 4.340 -0.000 0.000 0.265 267 R C -1.402 175.183 176.300 0.475 0.000 1.070 267 R CA -0.716 55.645 56.100 0.435 0.000 0.909 267 R CB 2.306 32.780 30.300 0.290 0.000 1.243 267 R HN 0.761 nan 8.270 nan 0.000 0.455 268 N N -0.153 118.811 118.700 0.441 0.000 2.825 268 N HA 0.484 5.224 4.740 -0.000 0.000 0.253 268 N C -1.481 174.195 175.510 0.277 0.000 1.426 268 N CA -0.641 52.588 53.050 0.298 0.000 0.851 268 N CB 2.631 41.204 38.487 0.144 0.000 1.470 268 N HN 0.350 nan 8.380 nan 0.000 0.517 269 S N -0.025 115.836 115.700 0.269 0.000 2.588 269 S HA 0.744 5.214 4.470 -0.000 0.000 0.269 269 S C -1.888 172.935 174.600 0.372 0.000 1.157 269 S CA -0.701 57.633 58.200 0.223 0.000 0.824 269 S CB 1.488 64.748 63.200 0.100 0.000 1.126 269 S HN 0.532 nan 8.310 nan 0.000 0.464 270 F N -0.261 119.761 119.950 0.120 0.000 2.665 270 F HA 0.727 5.254 4.527 0.000 0.000 0.308 270 F C -0.717 175.096 175.800 0.020 0.000 1.112 270 F CA -0.967 57.089 58.000 0.093 0.000 0.972 270 F CB 0.907 39.996 39.000 0.149 0.000 1.295 270 F HN 0.609 nan 8.300 nan 0.000 0.440 271 E N 1.624 121.884 120.200 0.099 0.000 2.314 271 E HA 0.689 5.039 4.350 -0.000 0.000 0.262 271 E C -1.819 174.742 176.600 -0.065 0.000 1.093 271 E CA -0.921 55.435 56.400 -0.074 0.000 0.908 271 E CB 2.182 31.829 29.700 -0.088 0.000 1.091 271 E HN 0.792 nan 8.360 nan 0.000 0.425 272 V N 2.383 122.165 119.914 -0.220 0.000 2.841 272 V HA 0.505 4.625 4.120 -0.000 0.000 0.310 272 V C -1.449 174.409 176.094 -0.394 0.000 1.090 272 V CA -0.758 61.369 62.300 -0.289 0.000 0.930 272 V CB 1.951 33.506 31.823 -0.446 0.000 1.014 272 V HN 0.810 nan 8.190 nan 0.000 0.425 273 R N 4.967 125.185 120.500 -0.470 0.000 2.435 273 R HA 0.651 4.991 4.340 -0.000 0.000 0.308 273 R C -1.861 174.280 176.300 -0.265 0.000 0.975 273 R CA -0.433 55.409 56.100 -0.429 0.000 0.867 273 R CB 1.808 31.727 30.300 -0.634 0.000 1.171 273 R HN 0.616 nan 8.270 nan 0.000 0.470 274 V N 5.414 125.216 119.914 -0.187 0.000 2.385 274 V HA 0.335 4.455 4.120 -0.000 0.000 0.269 274 V C 0.328 176.417 176.094 -0.008 0.000 1.043 274 V CA -0.363 61.891 62.300 -0.075 0.000 0.906 274 V CB 0.342 32.142 31.823 -0.037 0.000 0.995 274 V HN 0.958 nan 8.190 nan 0.000 0.467 275 C N 2.751 122.074 119.300 0.038 0.000 3.332 275 C HA 0.959 5.419 4.460 -0.000 0.000 0.329 275 C C 0.071 175.106 174.990 0.074 0.000 1.434 275 C CA -1.022 58.031 59.018 0.059 0.000 1.314 275 C CB 1.273 29.059 27.740 0.077 0.000 1.664 275 C HN 1.003 nan 8.230 nan 0.000 0.457 276 A N -0.677 122.184 122.820 0.068 0.000 2.310 276 A HA 0.627 4.947 4.320 -0.000 0.000 0.299 276 A C 0.482 178.105 177.584 0.065 0.000 1.147 276 A CA 0.302 52.377 52.037 0.064 0.000 0.818 276 A CB -0.485 18.547 19.000 0.054 0.000 1.096 276 A HN 2.334 nan 8.150 nan 0.000 0.495 277 C N 1.616 120.951 119.300 0.059 0.000 4.591 277 C HA -0.076 4.384 4.460 -0.000 0.000 0.308 277 C C -1.306 173.723 174.990 0.065 0.000 1.258 277 C CA -0.164 58.884 59.018 0.050 0.000 2.128 277 C CB -2.481 25.283 27.740 0.040 0.000 1.231 277 C HN 0.820 nan 8.230 nan 0.000 0.742 278 P HA -0.034 nan 4.420 nan 0.000 0.225 278 P C 1.605 178.899 177.300 -0.010 0.000 1.148 278 P CA 2.187 65.362 63.100 0.124 0.000 0.779 278 P CB 0.045 31.847 31.700 0.170 0.000 0.780 279 G N 0.766 109.550 108.800 -0.028 0.000 2.414 279 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 279 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 279 G C 1.727 176.561 174.900 -0.110 0.000 1.188 279 G CA 0.635 45.686 45.100 -0.082 0.000 0.783 279 G HN 0.258 nan 8.290 nan 0.000 0.537 280 R N 0.526 120.991 120.500 -0.059 0.000 2.096 280 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 280 R C 1.597 177.854 176.300 -0.071 0.000 1.127 280 R CA 1.836 57.904 56.100 -0.053 0.000 0.968 280 R CB -0.348 29.942 30.300 -0.017 0.000 0.861 280 R HN 0.185 nan 8.270 nan 0.000 0.440 281 D N 0.113 120.481 120.400 -0.052 0.000 2.277 281 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 281 D C 1.864 178.008 176.300 -0.260 0.000 0.962 281 D CA 0.744 54.737 54.000 -0.012 0.000 0.865 281 D CB -0.205 40.713 40.800 0.196 0.000 0.939 281 D HN 0.367 nan 8.370 nan 0.000 0.510 282 R N 1.050 121.157 120.500 -0.654 0.000 2.100 282 R HA 0.037 4.377 4.340 -0.000 0.000 0.220 282 R C 1.983 177.993 176.300 -0.484 0.000 1.091 282 R CA 0.351 55.776 56.100 -1.125 0.000 0.986 282 R CB 0.125 29.447 30.300 -1.629 0.000 0.888 282 R HN -0.001 nan 8.270 nan 0.000 0.444 283 R N 0.074 120.392 120.500 -0.303 0.000 2.097 283 R HA -0.132 4.208 4.340 -0.000 0.000 0.236 283 R C 2.299 178.525 176.300 -0.122 0.000 1.135 283 R CA 2.538 58.534 56.100 -0.174 0.000 0.934 283 R CB -0.715 29.512 30.300 -0.122 0.000 0.846 283 R HN 0.270 nan 8.270 nan 0.000 0.431 284 T N 0.503 114.998 114.554 -0.098 0.000 2.607 284 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 284 T C 1.604 176.287 174.700 -0.027 0.000 1.049 284 T CA 1.627 63.699 62.100 -0.046 0.000 1.162 284 T CB -0.241 68.615 68.868 -0.021 0.000 0.863 284 T HN 0.402 nan 8.240 nan 0.000 0.424 285 E N 0.298 120.488 120.200 -0.017 0.000 2.515 285 E HA -0.098 4.252 4.350 -0.000 0.000 0.201 285 E C 1.820 178.421 176.600 0.001 0.000 1.071 285 E CA 0.549 56.972 56.400 0.038 0.000 0.880 285 E CB 0.109 29.916 29.700 0.178 0.000 0.828 285 E HN 0.563 nan 8.360 nan 0.000 0.540 286 E N -0.031 120.137 120.200 -0.052 0.000 2.206 286 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 286 E C 1.877 178.454 176.600 -0.038 0.000 0.935 286 E CA 0.378 56.743 56.400 -0.058 0.000 0.875 286 E CB 0.064 29.704 29.700 -0.100 0.000 0.841 286 E HN 0.304 nan 8.360 nan 0.000 0.477 287 E N 1.502 121.679 120.200 -0.038 0.000 2.160 287 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 287 E C 1.414 178.005 176.600 -0.016 0.000 0.991 287 E CA 1.308 57.692 56.400 -0.027 0.000 0.810 287 E CB -0.129 29.556 29.700 -0.025 0.000 0.742 287 E HN 0.050 nan 8.360 nan 0.000 0.466 288 N N 0.188 118.881 118.700 -0.011 0.000 2.120 288 N HA 0.028 4.768 4.740 -0.000 0.000 0.188 288 N C 0.194 175.702 175.510 -0.003 0.000 1.024 288 N CA 1.584 54.633 53.050 -0.002 0.000 0.852 288 N CB 0.009 38.501 38.487 0.009 0.000 1.003 288 N HN 0.222 nan 8.380 nan 0.000 0.424 289 L N 0.000 121.219 121.223 -0.007 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 289 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502