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 1koo_1_C DATA FIRST_RESID 101 DATA SEQUENCE APPERGGAGT SQDGTSKNWF KITIPYGRKY DKAWLLSMIQ SKCSVPFTPI DATA SEQUENCE EFHYENTRAQ FFVEDASTAS ALKAVNYKIL DRENRRISII INSSAPPHTI DATA SEQUENCE LNELKPEQVE QLKLIMSKRY DGSQQALDLK GLRSDPDLVA QNIDVVLNRR DATA SEQUENCE SSMAATLRII EENIPELLSL NLSNNRLYRL DDMSSIVQKA PNLKILNLSG DATA SEQUENCE NELKSERELD KIKGLKLEEL WLDGNSLCDT FRDQSTYISA IRERFPKLLR DATA SEQUENCE LDGHELPPPI AF 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 101 A HA 0.000 nan 4.320 nan 0.000 0.244 101 A C 0.000 177.584 177.584 -0.001 0.000 1.274 101 A CA 0.000 52.037 52.037 0.000 0.000 0.836 101 A CB 0.000 19.000 19.000 0.000 0.000 0.831 102 P HA 0.089 nan 4.420 nan 0.000 0.214 102 P C -1.484 175.815 177.300 -0.001 0.000 1.167 102 P CA 1.537 64.636 63.100 -0.001 0.000 0.882 102 P CB -1.037 30.662 31.700 -0.001 0.000 0.777 103 P HA -0.085 nan 4.420 nan 0.000 0.217 103 P C 0.725 178.024 177.300 -0.001 0.000 1.150 103 P CA 1.042 64.141 63.100 -0.001 0.000 0.832 103 P CB -0.064 31.636 31.700 -0.001 0.000 0.787 104 E N -0.771 119.428 120.200 -0.001 0.000 2.312 104 E HA 0.124 4.474 4.350 -0.000 0.000 0.259 104 E C 0.710 177.310 176.600 -0.001 0.000 1.122 104 E CA -0.232 56.167 56.400 -0.001 0.000 0.922 104 E CB 1.214 30.914 29.700 -0.000 0.000 1.109 104 E HN -0.275 nan 8.360 nan 0.000 0.442 105 R N 1.043 121.542 120.500 -0.001 0.000 2.191 105 R HA 0.192 4.532 4.340 -0.000 0.000 0.187 105 R C 1.909 178.208 176.300 -0.001 0.000 1.078 105 R CA 1.716 57.815 56.100 -0.002 0.000 1.139 105 R CB -1.187 29.111 30.300 -0.002 0.000 1.120 105 R HN 0.730 nan 8.270 nan 0.000 0.536 106 G N -0.015 108.785 108.800 -0.000 0.000 3.013 106 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.294 106 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.294 106 G C 0.706 175.607 174.900 0.002 0.000 1.131 106 G CA 1.878 46.978 45.100 0.001 0.000 0.916 106 G HN 1.190 nan 8.290 nan 0.000 0.700 107 G N -2.650 106.151 108.800 0.002 0.000 2.492 107 G HA2 0.493 4.453 3.960 -0.000 0.000 0.283 107 G HA3 0.493 4.453 3.960 -0.000 0.000 0.283 107 G C -0.017 174.886 174.900 0.004 0.000 1.274 107 G CA 0.675 45.777 45.100 0.003 0.000 1.215 107 G HN 1.502 nan 8.290 nan 0.000 0.598 108 A N 0.800 123.622 122.820 0.003 0.000 2.415 108 A HA 0.633 4.953 4.320 -0.000 0.000 0.248 108 A C 1.715 179.302 177.584 0.004 0.000 1.299 108 A CA 0.953 52.992 52.037 0.003 0.000 0.899 108 A CB 0.179 19.180 19.000 0.002 0.000 0.997 108 A HN 1.984 nan 8.150 nan 0.000 0.506 109 G N -0.072 108.731 108.800 0.004 0.000 2.909 109 G HA2 0.385 4.344 3.960 -0.000 0.000 0.269 109 G HA3 0.385 4.344 3.960 -0.000 0.000 0.269 109 G C 0.606 175.510 174.900 0.007 0.000 0.726 109 G CA 0.817 45.920 45.100 0.005 0.000 2.082 109 G HN 0.574 nan 8.290 nan 0.000 0.588 110 T N -0.627 113.931 114.554 0.006 0.000 5.332 110 T HA -0.266 4.084 4.350 -0.000 0.000 0.267 110 T C 1.514 176.218 174.700 0.007 0.000 2.214 110 T CA 0.871 62.975 62.100 0.007 0.000 3.791 110 T CB -1.812 67.061 68.868 0.008 0.000 0.361 110 T HN 1.246 nan 8.240 nan 0.000 1.115 111 S N -0.578 115.126 115.700 0.006 0.000 2.596 111 S HA -0.200 4.270 4.470 -0.000 0.000 0.260 111 S C -0.015 174.590 174.600 0.008 0.000 1.282 111 S CA 1.475 59.679 58.200 0.007 0.000 1.357 111 S CB -0.656 62.548 63.200 0.006 0.000 1.674 111 S HN 1.096 nan 8.310 nan 0.000 0.641 112 Q N -0.274 119.532 119.800 0.010 0.000 2.798 112 Q HA -0.107 4.233 4.340 -0.000 0.000 0.167 112 Q C -0.202 175.807 176.000 0.015 0.000 1.478 112 Q CA 1.139 56.950 55.803 0.013 0.000 0.498 112 Q CB -1.089 27.657 28.738 0.012 0.000 0.665 112 Q HN 0.649 nan 8.270 nan 0.000 0.319 113 D N 0.193 120.604 120.400 0.017 0.000 2.345 113 D HA 0.070 4.710 4.640 -0.000 0.000 0.290 113 D C 1.036 177.350 176.300 0.024 0.000 1.107 113 D CA 0.864 54.875 54.000 0.018 0.000 0.836 113 D CB 0.526 41.335 40.800 0.015 0.000 1.406 113 D HN 0.558 nan 8.370 nan 0.000 0.532 114 G N 1.468 110.284 108.800 0.027 0.000 3.352 114 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.236 114 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.236 114 G C 1.322 176.250 174.900 0.048 0.000 1.324 114 G CA 1.003 46.124 45.100 0.036 0.000 1.404 114 G HN 0.261 nan 8.290 nan 0.000 0.542 115 T N -1.576 113.004 114.554 0.044 0.000 3.052 115 T HA -0.128 4.222 4.350 -0.000 0.000 0.270 115 T C 1.834 176.578 174.700 0.074 0.000 1.147 115 T CA 0.780 62.911 62.100 0.053 0.000 1.089 115 T CB -0.400 68.493 68.868 0.043 0.000 0.875 115 T HN 0.391 nan 8.240 nan 0.000 0.541 116 S N 2.285 118.026 115.700 0.067 0.000 3.902 116 S HA 0.114 4.583 4.470 -0.000 0.000 0.176 116 S C 0.598 175.275 174.600 0.128 0.000 1.153 116 S CA -0.561 57.679 58.200 0.067 0.000 0.954 116 S CB -0.949 62.271 63.200 0.033 0.000 1.530 116 S HN 0.901 nan 8.310 nan 0.000 0.445 117 K N -0.014 120.504 120.400 0.195 0.000 2.734 117 K HA 0.183 4.502 4.320 -0.000 0.000 0.200 117 K C -0.831 176.062 176.600 0.489 0.000 1.120 117 K CA -0.701 55.831 56.287 0.408 0.000 1.067 117 K CB 0.036 32.699 32.500 0.271 0.000 0.771 117 K HN 0.191 nan 8.250 nan 0.000 0.481 118 N N 1.825 120.705 118.700 0.299 0.000 2.868 118 N HA 0.067 4.807 4.740 -0.000 0.000 0.252 118 N C -1.233 174.434 175.510 0.261 0.000 1.130 118 N CA -0.095 53.096 53.050 0.235 0.000 1.026 118 N CB 0.100 38.725 38.487 0.230 0.000 1.335 118 N HN 0.189 nan 8.380 nan 0.000 0.516 119 W N 1.571 122.855 121.300 -0.028 0.000 2.304 119 W HA 0.337 4.997 4.660 -0.000 0.000 0.313 119 W C 0.248 176.721 176.519 -0.077 0.000 1.323 119 W CA -0.291 57.086 57.345 0.054 0.000 1.223 119 W CB -0.033 29.469 29.460 0.069 0.000 1.237 119 W HN 0.198 nan 8.180 nan 0.000 0.535 120 F N 1.508 121.552 119.950 0.157 0.000 2.618 120 F HA 0.551 5.078 4.527 -0.000 0.000 0.332 120 F C 0.244 176.001 175.800 -0.071 0.000 1.061 120 F CA -1.594 56.424 58.000 0.030 0.000 0.974 120 F CB 1.454 40.407 39.000 -0.079 0.000 1.310 120 F HN -0.058 nan 8.300 nan 0.000 0.491 121 K N 2.200 122.582 120.400 -0.031 0.000 2.323 121 K HA 0.563 4.883 4.320 -0.000 0.000 0.259 121 K C -1.462 175.021 176.600 -0.194 0.000 0.947 121 K CA -0.648 55.378 56.287 -0.435 0.000 0.819 121 K CB 1.901 34.071 32.500 -0.550 0.000 1.109 121 K HN 0.297 nan 8.250 nan 0.000 0.429 122 I N 3.028 123.504 120.570 -0.157 0.000 2.354 122 I HA 0.164 4.334 4.170 -0.000 0.000 0.286 122 I C -0.011 176.124 176.117 0.030 0.000 1.007 122 I CA -0.487 60.802 61.300 -0.017 0.000 1.167 122 I CB 1.131 39.188 38.000 0.094 0.000 1.320 122 I HN 0.492 nan 8.210 nan 0.000 0.458 123 T N 7.910 122.442 114.554 -0.037 0.000 2.728 123 T HA 0.622 4.972 4.350 -0.000 0.000 0.296 123 T C 0.297 174.944 174.700 -0.088 0.000 0.940 123 T CA -0.092 61.972 62.100 -0.060 0.000 1.013 123 T CB 0.675 69.494 68.868 -0.081 0.000 0.912 123 T HN 0.322 nan 8.240 nan 0.000 0.484 124 I N 5.988 126.498 120.570 -0.100 0.000 2.560 124 I HA 0.276 4.446 4.170 -0.000 0.000 0.278 124 I C -2.557 173.441 176.117 -0.198 0.000 1.089 124 I CA -2.354 58.850 61.300 -0.160 0.000 1.086 124 I CB 2.228 40.160 38.000 -0.113 0.000 1.202 124 I HN 0.338 nan 8.210 nan 0.000 0.471 125 P HA 0.120 nan 4.420 nan 0.000 0.274 125 P C -0.809 176.369 177.300 -0.203 0.000 1.260 125 P CA 0.155 63.044 63.100 -0.351 0.000 0.793 125 P CB 0.189 31.474 31.700 -0.691 0.000 1.048 126 Y N -2.759 117.565 120.300 0.039 0.000 3.059 126 Y HA -0.187 4.363 4.550 -0.000 0.000 0.171 126 Y C 1.440 177.449 175.900 0.182 0.000 1.717 126 Y CA -0.446 57.734 58.100 0.133 0.000 1.069 126 Y CB -2.326 36.284 38.460 0.250 0.000 1.470 126 Y HN 0.564 nan 8.280 nan 0.000 0.414 127 G N 0.376 109.309 108.800 0.221 0.000 2.492 127 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.214 127 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.214 127 G C 1.244 176.240 174.900 0.160 0.000 1.147 127 G CA 0.027 45.223 45.100 0.160 0.000 0.809 127 G HN 0.275 nan 8.290 nan 0.000 0.533 128 R N 0.305 120.862 120.500 0.096 0.000 2.319 128 R HA 0.285 4.625 4.340 -0.000 0.000 0.204 128 R C 1.870 178.183 176.300 0.021 0.000 0.954 128 R CA 0.306 56.426 56.100 0.032 0.000 1.066 128 R CB 0.033 30.315 30.300 -0.030 0.000 0.991 128 R HN 0.278 nan 8.270 nan 0.000 0.486 129 K N -1.472 118.979 120.400 0.084 0.000 2.365 129 K HA 0.168 4.488 4.320 -0.000 0.000 0.195 129 K C -0.504 175.875 176.600 -0.368 0.000 1.079 129 K CA 0.539 56.750 56.287 -0.127 0.000 0.979 129 K CB 0.660 33.127 32.500 -0.056 0.000 0.929 129 K HN -0.001 nan 8.250 nan 0.000 0.523 130 Y N 0.319 120.726 120.300 0.177 0.000 2.536 130 Y HA 0.231 4.781 4.550 -0.000 0.000 0.347 130 Y C -0.433 175.630 175.900 0.271 0.000 1.000 130 Y CA -1.964 56.308 58.100 0.286 0.000 1.051 130 Y CB 0.888 39.557 38.460 0.347 0.000 1.259 130 Y HN -0.188 nan 8.280 nan 0.000 0.468 131 D N 2.227 122.917 120.400 0.483 0.000 2.363 131 D HA 0.020 4.660 4.640 -0.000 0.000 0.263 131 D C 1.147 177.652 176.300 0.342 0.000 1.258 131 D CA 0.288 54.495 54.000 0.344 0.000 0.907 131 D CB 0.824 41.785 40.800 0.267 0.000 1.107 131 D HN 0.657 nan 8.370 nan 0.000 0.495 132 K N 3.506 124.066 120.400 0.266 0.000 2.056 132 K HA -0.378 3.942 4.320 -0.000 0.000 0.225 132 K C 1.512 178.226 176.600 0.191 0.000 1.053 132 K CA 2.253 58.698 56.287 0.264 0.000 0.966 132 K CB -0.174 32.475 32.500 0.249 0.000 0.735 132 K HN 0.416 nan 8.250 nan 0.000 0.455 133 A N 0.129 123.042 122.820 0.156 0.000 1.858 133 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 133 A C 1.978 179.637 177.584 0.126 0.000 1.190 133 A CA 1.605 53.696 52.037 0.090 0.000 0.617 133 A CB -1.212 17.842 19.000 0.091 0.000 0.827 133 A HN 0.797 nan 8.150 nan 0.000 0.443 134 W N 0.157 121.474 121.300 0.029 0.000 2.402 134 W HA -0.047 4.613 4.660 -0.000 0.000 0.286 134 W C 1.468 178.015 176.519 0.047 0.000 1.221 134 W CA 1.173 58.539 57.345 0.036 0.000 1.257 134 W CB -0.368 29.128 29.460 0.059 0.000 1.120 134 W HN 0.263 nan 8.180 nan 0.000 0.551 135 L N 0.614 121.899 121.223 0.104 0.000 2.369 135 L HA -0.218 4.122 4.340 -0.000 0.000 0.220 135 L C 1.628 178.385 176.870 -0.189 0.000 1.119 135 L CA 1.925 56.754 54.840 -0.018 0.000 0.780 135 L CB -0.403 41.767 42.059 0.185 0.000 0.906 135 L HN 0.200 nan 8.230 nan 0.000 0.442 136 L N -4.216 116.877 121.223 -0.217 0.000 3.017 136 L HA 0.113 4.453 4.340 -0.000 0.000 0.265 136 L C 2.070 178.817 176.870 -0.205 0.000 1.128 136 L CA 0.214 54.916 54.840 -0.230 0.000 0.984 136 L CB -0.102 41.769 42.059 -0.314 0.000 1.464 136 L HN -0.151 nan 8.230 nan 0.000 0.556 137 S N 0.640 116.215 115.700 -0.209 0.000 2.380 137 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 137 S C 1.907 176.409 174.600 -0.164 0.000 1.043 137 S CA 1.572 59.697 58.200 -0.126 0.000 1.038 137 S CB -0.143 63.092 63.200 0.058 0.000 0.872 137 S HN 0.263 nan 8.310 nan 0.000 0.456 138 M N 0.461 119.815 119.600 -0.411 0.000 2.549 138 M HA 0.096 4.576 4.480 -0.000 0.000 0.260 138 M C 1.621 177.823 176.300 -0.163 0.000 1.076 138 M CA 0.894 56.023 55.300 -0.285 0.000 1.090 138 M CB -1.090 31.207 32.600 -0.506 0.000 1.418 138 M HN 0.368 nan 8.290 nan 0.000 0.486 139 I N -0.494 119.989 120.570 -0.145 0.000 2.385 139 I HA -0.264 3.906 4.170 -0.000 0.000 0.244 139 I C 2.465 178.658 176.117 0.127 0.000 1.089 139 I CA 0.555 61.842 61.300 -0.022 0.000 1.410 139 I CB -0.730 37.269 38.000 -0.001 0.000 1.117 139 I HN 0.265 nan 8.210 nan 0.000 0.429 140 Q N 2.001 121.892 119.800 0.152 0.000 2.062 140 Q HA -0.192 4.148 4.340 -0.000 0.000 0.209 140 Q C 1.147 177.191 176.000 0.074 0.000 0.996 140 Q CA 2.029 57.900 55.803 0.113 0.000 0.859 140 Q CB -0.728 27.912 28.738 -0.163 0.000 0.920 140 Q HN 0.512 nan 8.270 nan 0.000 0.415 141 S N -0.280 115.433 115.700 0.021 0.000 3.729 141 S HA 0.540 5.010 4.470 -0.000 0.000 0.235 141 S C -0.123 174.493 174.600 0.026 0.000 1.367 141 S CA -0.276 57.937 58.200 0.023 0.000 0.907 141 S CB 1.122 64.337 63.200 0.024 0.000 1.471 141 S HN 0.442 nan 8.310 nan 0.000 0.476 142 K N -0.121 120.300 120.400 0.035 0.000 1.130 142 K HA 0.035 4.355 4.320 -0.000 0.000 0.075 142 K C 0.755 177.367 176.600 0.020 0.000 2.356 142 K CA 0.498 56.797 56.287 0.020 0.000 0.970 142 K CB -1.303 31.198 32.500 0.000 0.000 2.609 142 K HN 0.568 nan 8.250 nan 0.000 0.319 143 C N 0.129 119.458 119.300 0.049 0.000 3.228 143 C HA 0.320 4.780 4.460 -0.000 0.000 0.211 143 C C 2.078 177.080 174.990 0.020 0.000 2.958 143 C CA 1.442 60.479 59.018 0.032 0.000 1.772 143 C CB -0.168 27.636 27.740 0.107 0.000 1.873 143 C HN 0.731 nan 8.230 nan 0.000 0.280 144 S N -1.611 114.104 115.700 0.025 0.000 4.428 144 S HA 0.169 4.638 4.470 -0.000 0.000 0.199 144 S C -0.438 174.181 174.600 0.032 0.000 1.156 144 S CA 0.326 58.533 58.200 0.012 0.000 1.134 144 S CB -0.309 62.878 63.200 -0.022 0.000 1.531 144 S HN 0.586 nan 8.310 nan 0.000 0.551 145 V N 4.530 124.459 119.914 0.025 0.000 2.407 145 V HA 0.546 4.666 4.120 -0.000 0.000 0.278 145 V C -2.533 173.666 176.094 0.175 0.000 1.037 145 V CA -1.856 60.473 62.300 0.048 0.000 0.900 145 V CB 0.625 32.443 31.823 -0.008 0.000 0.983 145 V HN 0.303 nan 8.190 nan 0.000 0.459 146 P HA 0.236 nan 4.420 nan 0.000 0.270 146 P C -0.639 176.868 177.300 0.345 0.000 1.221 146 P CA 0.396 63.609 63.100 0.187 0.000 0.788 146 P CB 0.290 32.014 31.700 0.041 0.000 0.904 147 F N -3.873 116.054 119.950 -0.039 0.000 3.569 147 F HA 0.669 5.196 4.527 -0.000 0.000 0.328 147 F C -1.226 174.562 175.800 -0.020 0.000 1.077 147 F CA -0.785 57.187 58.000 -0.046 0.000 0.832 147 F CB 0.630 39.594 39.000 -0.060 0.000 1.588 147 F HN 0.207 nan 8.300 nan 0.000 0.482 148 T N 0.409 115.001 114.554 0.063 0.000 2.816 148 T HA 0.460 4.810 4.350 -0.000 0.000 0.299 148 T C -2.790 172.036 174.700 0.211 0.000 1.230 148 T CA -1.492 60.591 62.100 -0.027 0.000 1.007 148 T CB 2.205 71.053 68.868 -0.032 0.000 1.289 148 T HN 0.556 nan 8.240 nan 0.000 0.508 149 P HA 0.091 nan 4.420 nan 0.000 0.301 149 P C 0.174 177.653 177.300 0.298 0.000 1.560 149 P CA -0.145 63.020 63.100 0.107 0.000 0.784 149 P CB -1.432 30.165 31.700 -0.172 0.000 1.715 150 I N -1.600 119.167 120.570 0.328 0.000 2.996 150 I HA 0.088 4.258 4.170 -0.000 0.000 0.285 150 I C 0.929 177.264 176.117 0.363 0.000 1.173 150 I CA 0.516 61.947 61.300 0.219 0.000 1.396 150 I CB -1.672 36.349 38.000 0.034 0.000 1.470 150 I HN 0.071 nan 8.210 nan 0.000 0.586 151 E N 4.858 125.268 120.200 0.350 0.000 2.307 151 E HA -0.183 4.167 4.350 -0.000 0.000 0.265 151 E C -0.321 176.600 176.600 0.535 0.000 1.221 151 E CA 0.891 57.543 56.400 0.421 0.000 1.058 151 E CB -1.092 28.985 29.700 0.628 0.000 1.923 151 E HN 0.592 nan 8.360 nan 0.000 0.617 152 F N 0.994 121.169 119.950 0.375 0.000 2.117 152 F HA 0.055 4.582 4.527 -0.000 0.000 0.474 152 F C 0.046 175.987 175.800 0.236 0.000 1.237 152 F CA 1.702 59.859 58.000 0.262 0.000 1.530 152 F CB -0.596 38.492 39.000 0.145 0.000 2.435 152 F HN 0.650 nan 8.300 nan 0.000 0.727 153 H N 5.035 124.128 119.070 0.039 0.000 2.977 153 H HA 0.361 4.917 4.556 -0.000 0.000 0.350 153 H C -1.410 173.970 175.328 0.086 0.000 1.238 153 H CA -0.870 55.203 56.048 0.042 0.000 1.124 153 H CB 1.218 31.032 29.762 0.087 0.000 1.866 153 H HN 0.552 nan 8.280 nan 0.000 0.550 154 Y N 1.748 121.552 120.300 -0.826 0.000 2.613 154 Y HA 0.117 4.667 4.550 -0.000 0.000 0.354 154 Y C 0.200 175.597 175.900 -0.837 0.000 1.063 154 Y CA -0.165 57.540 58.100 -0.658 0.000 1.384 154 Y CB 0.485 38.766 38.460 -0.299 0.000 1.199 154 Y HN 0.483 nan 8.280 nan 0.000 0.517 155 E N 4.336 124.328 120.200 -0.346 0.000 2.244 155 E HA 0.090 4.440 4.350 -0.000 0.000 0.260 155 E C 0.271 176.826 176.600 -0.075 0.000 0.884 155 E CA -0.177 56.144 56.400 -0.132 0.000 0.777 155 E CB 0.921 30.649 29.700 0.048 0.000 1.197 155 E HN 0.856 nan 8.360 nan 0.000 0.416 156 N N 2.432 121.099 118.700 -0.055 0.000 1.767 156 N HA -0.344 4.396 4.740 -0.000 0.000 0.142 156 N C -0.194 175.293 175.510 -0.039 0.000 0.293 156 N CA 2.721 55.748 53.050 -0.037 0.000 1.332 156 N CB -0.450 38.040 38.487 0.005 0.000 1.325 156 N HN 0.447 nan 8.380 nan 0.000 0.417 157 T N 0.653 115.215 114.554 0.014 0.000 4.003 157 T HA 0.282 4.632 4.350 -0.000 0.000 0.239 157 T C -1.099 173.656 174.700 0.092 0.000 0.992 157 T CA -0.476 61.670 62.100 0.078 0.000 1.317 157 T CB 0.094 69.056 68.868 0.156 0.000 0.940 157 T HN 0.593 nan 8.240 nan 0.000 0.593 158 R N -0.154 120.344 120.500 -0.003 0.000 2.533 158 R HA 0.858 5.198 4.340 -0.000 0.000 0.288 158 R C -1.373 174.852 176.300 -0.125 0.000 1.039 158 R CA -1.029 55.038 56.100 -0.055 0.000 0.909 158 R CB 1.496 31.769 30.300 -0.045 0.000 1.195 158 R HN 0.133 nan 8.270 nan 0.000 0.438 159 A N 3.393 126.103 122.820 -0.183 0.000 2.276 159 A HA 0.500 4.820 4.320 -0.000 0.000 0.316 159 A C -0.825 176.560 177.584 -0.331 0.000 1.229 159 A CA -0.625 51.166 52.037 -0.410 0.000 0.851 159 A CB 1.087 19.882 19.000 -0.341 0.000 1.165 159 A HN 0.810 nan 8.150 nan 0.000 0.513 160 Q N 1.328 120.882 119.800 -0.410 0.000 2.281 160 Q HA 0.571 4.911 4.340 -0.000 0.000 0.263 160 Q C -1.322 174.908 176.000 0.385 0.000 0.989 160 Q CA -0.273 55.546 55.803 0.028 0.000 0.852 160 Q CB 2.449 31.204 28.738 0.028 0.000 1.337 160 Q HN 0.831 nan 8.270 nan 0.000 0.418 161 F N -0.876 119.283 119.950 0.348 0.000 2.588 161 F HA 0.697 5.224 4.527 -0.000 0.000 0.310 161 F C -1.053 174.927 175.800 0.301 0.000 1.082 161 F CA -1.300 57.002 58.000 0.503 0.000 0.929 161 F CB 0.997 40.374 39.000 0.628 0.000 1.254 161 F HN 0.326 nan 8.300 nan 0.000 0.455 162 F N 1.499 121.465 119.950 0.027 0.000 2.070 162 F HA 0.601 5.128 4.527 -0.000 0.000 0.199 162 F C 0.498 176.084 175.800 -0.356 0.000 0.764 162 F CA -0.294 57.654 58.000 -0.087 0.000 1.142 162 F CB -0.152 38.909 39.000 0.101 0.000 2.130 162 F HN 0.279 nan 8.300 nan 0.000 0.625 163 V N -1.212 118.726 119.914 0.040 0.000 3.232 163 V HA 0.276 4.396 4.120 -0.000 0.000 0.303 163 V C -0.170 175.596 176.094 -0.547 0.000 1.311 163 V CA -0.760 61.413 62.300 -0.210 0.000 1.061 163 V CB 2.216 34.048 31.823 0.016 0.000 1.085 163 V HN 0.501 nan 8.190 nan 0.000 0.447 164 E N 1.062 120.859 120.200 -0.672 0.000 2.421 164 E HA 0.225 4.575 4.350 -0.000 0.000 0.209 164 E C -0.491 175.693 176.600 -0.693 0.000 0.871 164 E CA 0.513 56.209 56.400 -1.174 0.000 1.064 164 E CB 0.862 30.163 29.700 -0.666 0.000 1.075 164 E HN 0.954 nan 8.360 nan 0.000 0.513 165 D N -1.809 118.442 120.400 -0.248 0.000 2.728 165 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 165 D C 0.177 176.532 176.300 0.091 0.000 1.225 165 D CA -0.078 53.931 54.000 0.015 0.000 0.748 165 D CB 0.504 41.307 40.800 0.004 0.000 1.326 165 D HN -0.137 nan 8.370 nan 0.000 0.426 166 A N 0.800 123.776 122.820 0.259 0.000 2.186 166 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 166 A C 2.052 179.581 177.584 -0.092 0.000 1.159 166 A CA 2.098 54.206 52.037 0.118 0.000 0.680 166 A CB -0.653 18.518 19.000 0.284 0.000 0.787 166 A HN 0.570 nan 8.150 nan 0.000 0.467 167 S N -0.480 115.187 115.700 -0.055 0.000 2.351 167 S HA -0.129 4.341 4.470 -0.000 0.000 0.220 167 S C 1.460 175.981 174.600 -0.131 0.000 1.035 167 S CA 2.043 60.199 58.200 -0.073 0.000 1.031 167 S CB -0.366 62.808 63.200 -0.043 0.000 0.928 167 S HN 0.520 nan 8.310 nan 0.000 0.433 168 T N 1.124 115.577 114.554 -0.168 0.000 3.264 168 T HA 0.654 5.004 4.350 -0.000 0.000 0.257 168 T C 0.738 175.208 174.700 -0.383 0.000 0.976 168 T CA 0.308 62.265 62.100 -0.238 0.000 0.908 168 T CB 0.498 69.256 68.868 -0.182 0.000 1.082 168 T HN 0.428 nan 8.240 nan 0.000 0.567 169 A N 0.775 123.348 122.820 -0.412 0.000 2.010 169 A HA 0.304 4.624 4.320 -0.000 0.000 0.210 169 A C 2.101 179.367 177.584 -0.529 0.000 1.479 169 A CA 0.184 51.840 52.037 -0.636 0.000 0.748 169 A CB -0.698 17.612 19.000 -1.150 0.000 1.125 169 A HN 0.372 nan 8.150 nan 0.000 0.522 170 S N -0.037 115.406 115.700 -0.428 0.000 2.603 170 S HA 0.165 4.635 4.470 -0.000 0.000 0.229 170 S C 1.739 176.210 174.600 -0.216 0.000 0.972 170 S CA 1.008 59.037 58.200 -0.285 0.000 0.935 170 S CB -0.438 62.646 63.200 -0.195 0.000 0.769 170 S HN 0.697 nan 8.310 nan 0.000 0.536 171 A N 0.673 123.351 122.820 -0.236 0.000 1.929 171 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 171 A C 1.662 179.131 177.584 -0.193 0.000 1.176 171 A CA 1.020 52.946 52.037 -0.184 0.000 0.628 171 A CB -0.309 18.579 19.000 -0.188 0.000 0.816 171 A HN 0.523 nan 8.150 nan 0.000 0.444 172 L N -0.859 120.206 121.223 -0.264 0.000 2.567 172 L HA 0.197 4.537 4.340 -0.000 0.000 0.225 172 L C 1.481 178.230 176.870 -0.201 0.000 1.119 172 L CA 0.779 55.476 54.840 -0.239 0.000 0.871 172 L CB -0.074 41.797 42.059 -0.313 0.000 1.036 172 L HN 0.272 nan 8.230 nan 0.000 0.459 173 K N 1.162 121.435 120.400 -0.211 0.000 2.997 173 K HA 0.471 4.791 4.320 -0.000 0.000 0.249 173 K C 0.419 176.942 176.600 -0.128 0.000 1.284 173 K CA 0.279 56.461 56.287 -0.175 0.000 1.245 173 K CB 0.004 32.382 32.500 -0.203 0.000 1.670 173 K HN 0.148 nan 8.250 nan 0.000 0.385 174 A N 0.917 123.670 122.820 -0.112 0.000 2.653 174 A HA 0.156 4.476 4.320 -0.000 0.000 0.231 174 A C -0.218 177.326 177.584 -0.066 0.000 1.146 174 A CA -0.286 51.704 52.037 -0.077 0.000 1.024 174 A CB 0.761 19.717 19.000 -0.073 0.000 1.202 174 A HN 0.178 nan 8.150 nan 0.000 0.543 175 V N 1.607 121.468 119.914 -0.089 0.000 2.843 175 V HA 0.175 4.295 4.120 -0.000 0.000 0.366 175 V C 0.182 176.206 176.094 -0.118 0.000 1.283 175 V CA -0.322 61.926 62.300 -0.087 0.000 1.303 175 V CB -0.217 31.544 31.823 -0.104 0.000 1.418 175 V HN 0.483 nan 8.190 nan 0.000 0.598 176 N N 1.683 120.328 118.700 -0.092 0.000 2.434 176 N HA 0.104 4.844 4.740 -0.000 0.000 0.273 176 N C -0.009 175.505 175.510 0.006 0.000 1.210 176 N CA 0.166 53.134 53.050 -0.137 0.000 0.992 176 N CB -0.695 37.784 38.487 -0.014 0.000 1.355 176 N HN 0.472 nan 8.380 nan 0.000 0.495 177 Y N -0.144 120.128 120.300 -0.048 0.000 4.366 177 Y HA -0.301 4.249 4.550 -0.000 0.000 0.236 177 Y C 1.438 177.321 175.900 -0.029 0.000 1.142 177 Y CA 0.670 58.749 58.100 -0.035 0.000 2.024 177 Y CB -1.509 36.940 38.460 -0.019 0.000 1.621 177 Y HN 0.551 nan 8.280 nan 0.000 0.694 178 K N 0.228 120.647 120.400 0.033 0.000 2.356 178 K HA 0.110 4.430 4.320 -0.000 0.000 0.195 178 K C 0.492 177.096 176.600 0.007 0.000 1.037 178 K CA 0.277 56.578 56.287 0.023 0.000 1.014 178 K CB 0.356 32.852 32.500 -0.006 0.000 0.815 178 K HN 0.174 nan 8.250 nan 0.000 0.507 179 I N 3.018 123.571 120.570 -0.028 0.000 2.371 179 I HA 0.100 4.270 4.170 -0.000 0.000 0.290 179 I C 0.137 176.265 176.117 0.018 0.000 1.028 179 I CA -0.740 60.534 61.300 -0.044 0.000 1.345 179 I CB 0.733 38.642 38.000 -0.152 0.000 1.407 179 I HN 0.041 nan 8.210 nan 0.000 0.501 180 L N 7.668 128.934 121.223 0.072 0.000 2.421 180 L HA 0.494 4.834 4.340 -0.000 0.000 0.263 180 L C -0.229 176.783 176.870 0.237 0.000 1.122 180 L CA 0.263 55.184 54.840 0.135 0.000 0.804 180 L CB 0.817 42.954 42.059 0.130 0.000 1.150 180 L HN 0.721 nan 8.230 nan 0.000 0.457 181 D N 1.484 122.043 120.400 0.265 0.000 2.579 181 D HA 0.251 4.891 4.640 -0.000 0.000 0.257 181 D C 0.451 176.905 176.300 0.257 0.000 1.176 181 D CA -0.705 53.532 54.000 0.395 0.000 0.914 181 D CB 1.123 42.233 40.800 0.517 0.000 1.431 181 D HN 0.300 nan 8.370 nan 0.000 0.454 182 R N 0.785 121.416 120.500 0.218 0.000 2.383 182 R HA -0.255 4.085 4.340 -0.000 0.000 0.213 182 R C 0.670 177.014 176.300 0.073 0.000 1.056 182 R CA 2.151 58.306 56.100 0.091 0.000 0.805 182 R CB -1.151 29.165 30.300 0.027 0.000 0.844 182 R HN 0.676 nan 8.270 nan 0.000 0.417 183 E N 1.489 121.727 120.200 0.064 0.000 2.888 183 E HA 0.006 4.356 4.350 -0.000 0.000 0.271 183 E C -0.758 175.880 176.600 0.063 0.000 1.527 183 E CA 0.128 56.556 56.400 0.047 0.000 1.700 183 E CB -1.007 28.710 29.700 0.028 0.000 1.410 183 E HN 0.379 nan 8.360 nan 0.000 0.445 184 N N 1.765 120.511 118.700 0.077 0.000 2.501 184 N HA -0.210 4.530 4.740 -0.000 0.000 0.291 184 N C -0.840 174.723 175.510 0.088 0.000 1.304 184 N CA 0.875 53.970 53.050 0.076 0.000 0.686 184 N CB -0.371 38.147 38.487 0.052 0.000 0.924 184 N HN 0.321 nan 8.380 nan 0.000 0.533 185 R N 0.356 120.927 120.500 0.119 0.000 2.909 185 R HA 0.619 4.959 4.340 -0.000 0.000 0.262 185 R C -0.303 176.084 176.300 0.146 0.000 1.095 185 R CA -0.906 55.273 56.100 0.132 0.000 0.965 185 R CB 1.433 31.834 30.300 0.168 0.000 1.300 185 R HN 0.221 nan 8.270 nan 0.000 0.442 186 R N -0.163 120.438 120.500 0.169 0.000 2.950 186 R HA 0.704 5.044 4.340 -0.000 0.000 0.253 186 R C -1.027 175.383 176.300 0.183 0.000 1.168 186 R CA -0.779 55.440 56.100 0.198 0.000 1.014 186 R CB 1.769 32.236 30.300 0.278 0.000 1.228 186 R HN 0.385 nan 8.270 nan 0.000 0.487 187 I N 0.943 121.584 120.570 0.120 0.000 2.702 187 I HA 0.131 4.301 4.170 -0.000 0.000 0.287 187 I C -0.673 175.254 176.117 -0.316 0.000 1.342 187 I CA -0.468 60.773 61.300 -0.100 0.000 1.063 187 I CB 2.124 39.988 38.000 -0.227 0.000 1.331 187 I HN 0.701 nan 8.210 nan 0.000 0.427 188 S N 6.216 121.531 115.700 -0.643 0.000 2.766 188 S HA 0.853 5.323 4.470 -0.000 0.000 0.307 188 S C -0.577 173.740 174.600 -0.471 0.000 1.121 188 S CA -0.814 56.881 58.200 -0.842 0.000 0.980 188 S CB 2.358 64.512 63.200 -1.744 0.000 1.159 188 S HN 0.457 nan 8.310 nan 0.000 0.546 189 I N 0.559 120.910 120.570 -0.364 0.000 2.582 189 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 189 I C -1.069 174.937 176.117 -0.185 0.000 1.066 189 I CA -0.793 60.365 61.300 -0.236 0.000 1.053 189 I CB 1.895 39.790 38.000 -0.177 0.000 1.241 189 I HN 0.546 nan 8.210 nan 0.000 0.421 190 I N 6.420 126.902 120.570 -0.147 0.000 2.336 190 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 190 I C -0.521 175.548 176.117 -0.080 0.000 0.991 190 I CA -0.446 60.790 61.300 -0.106 0.000 1.227 190 I CB 1.425 39.366 38.000 -0.098 0.000 1.366 190 I HN 0.325 nan 8.210 nan 0.000 0.466 191 I N 6.488 127.022 120.570 -0.060 0.000 2.447 191 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 191 I C -0.214 175.927 176.117 0.040 0.000 1.023 191 I CA -0.420 60.862 61.300 -0.030 0.000 1.083 191 I CB 1.439 39.394 38.000 -0.075 0.000 1.245 191 I HN 0.621 nan 8.210 nan 0.000 0.434 192 N N 2.908 121.632 118.700 0.040 0.000 2.604 192 N HA 0.545 5.285 4.740 -0.000 0.000 0.297 192 N C -0.534 175.057 175.510 0.134 0.000 1.266 192 N CA -0.628 52.447 53.050 0.042 0.000 0.961 192 N CB 1.513 39.972 38.487 -0.047 0.000 1.166 192 N HN 0.599 nan 8.380 nan 0.000 0.601 193 S N -0.428 115.259 115.700 -0.022 0.000 2.605 193 S HA 0.336 4.806 4.470 -0.000 0.000 0.142 193 S C -0.908 173.605 174.600 -0.145 0.000 1.452 193 S CA -0.811 57.227 58.200 -0.271 0.000 1.240 193 S CB 0.170 63.024 63.200 -0.575 0.000 1.538 193 S HN 0.332 nan 8.310 nan 0.000 0.394 194 S N 1.498 117.184 115.700 -0.024 0.000 2.718 194 S HA 0.836 5.306 4.470 -0.000 0.000 0.292 194 S C 0.476 175.151 174.600 0.125 0.000 1.125 194 S CA -0.635 57.590 58.200 0.042 0.000 1.013 194 S CB 0.676 63.908 63.200 0.054 0.000 1.192 194 S HN 1.000 nan 8.310 nan 0.000 0.535 195 A N 2.492 125.378 122.820 0.110 0.000 2.545 195 A HA 0.428 4.748 4.320 -0.000 0.000 0.297 195 A C -2.469 175.186 177.584 0.118 0.000 1.340 195 A CA -1.160 50.918 52.037 0.068 0.000 1.016 195 A CB -1.202 17.814 19.000 0.027 0.000 1.122 195 A HN 0.395 nan 8.150 nan 0.000 0.537 196 P HA -0.070 nan 4.420 nan 0.000 0.261 196 P C -1.864 175.297 177.300 -0.232 0.000 1.140 196 P CA -0.094 62.923 63.100 -0.137 0.000 0.757 196 P CB -0.084 31.352 31.700 -0.439 0.000 0.735 197 P HA -0.235 nan 4.420 nan 0.000 0.212 197 P C -0.586 176.377 177.300 -0.562 0.000 1.149 197 P CA 1.637 64.413 63.100 -0.540 0.000 0.799 197 P CB -0.848 30.459 31.700 -0.655 0.000 0.792 198 H N -2.145 116.849 119.070 -0.126 0.000 2.675 198 H HA 0.495 5.051 4.556 -0.000 0.000 0.258 198 H C 0.175 175.469 175.328 -0.056 0.000 1.271 198 H CA -0.375 55.621 56.048 -0.087 0.000 1.462 198 H CB 0.924 30.621 29.762 -0.109 0.000 1.467 198 H HN -0.241 nan 8.280 nan 0.000 0.501 199 T N 2.263 116.829 114.554 0.021 0.000 2.909 199 T HA 0.302 4.652 4.350 -0.000 0.000 0.299 199 T C -0.295 174.413 174.700 0.013 0.000 1.073 199 T CA -0.821 61.291 62.100 0.021 0.000 0.999 199 T CB 0.847 69.731 68.868 0.026 0.000 1.098 199 T HN 0.315 nan 8.240 nan 0.000 0.477 200 I N 5.997 126.574 120.570 0.013 0.000 2.574 200 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 200 I C 0.727 176.848 176.117 0.007 0.000 1.131 200 I CA 0.072 61.378 61.300 0.010 0.000 1.352 200 I CB -0.549 37.457 38.000 0.010 0.000 1.431 200 I HN 0.560 nan 8.210 nan 0.000 0.543 201 L N 7.203 128.428 121.223 0.003 0.000 2.456 201 L HA 0.347 4.687 4.340 -0.000 0.000 0.277 201 L C 0.085 176.958 176.870 0.005 0.000 1.124 201 L CA -0.079 54.762 54.840 0.001 0.000 0.880 201 L CB -0.146 41.908 42.059 -0.009 0.000 1.192 201 L HN 0.669 nan 8.230 nan 0.000 0.463 202 N N 2.438 121.141 118.700 0.006 0.000 3.354 202 N HA 0.037 4.777 4.740 -0.000 0.000 0.196 202 N C -0.507 175.005 175.510 0.004 0.000 1.486 202 N CA -0.351 52.702 53.050 0.006 0.000 0.768 202 N CB 0.775 39.266 38.487 0.006 0.000 1.625 202 N HN 0.736 nan 8.380 nan 0.000 0.636 203 E N 1.431 121.634 120.200 0.005 0.000 2.801 203 E HA 0.332 4.682 4.350 -0.000 0.000 0.212 203 E C -0.820 175.782 176.600 0.004 0.000 0.963 203 E CA -0.171 56.231 56.400 0.003 0.000 1.247 203 E CB 0.029 29.732 29.700 0.004 0.000 1.076 203 E HN 0.508 nan 8.360 nan 0.000 0.504 204 L N 1.016 122.243 121.223 0.007 0.000 3.092 204 L HA -0.243 4.097 4.340 -0.000 0.000 0.617 204 L C 0.176 177.053 176.870 0.013 0.000 1.006 204 L CA 0.691 55.536 54.840 0.009 0.000 1.302 204 L CB -0.908 41.153 42.059 0.004 0.000 1.573 204 L HN 0.166 nan 8.230 nan 0.000 0.771 205 K N 5.009 125.421 120.400 0.021 0.000 2.518 205 K HA 0.018 4.338 4.320 -0.000 0.000 0.276 205 K C -1.510 175.105 176.600 0.023 0.000 0.974 205 K CA -0.994 55.310 56.287 0.028 0.000 0.986 205 K CB 0.609 33.136 32.500 0.045 0.000 0.901 205 K HN 0.162 nan 8.250 nan 0.000 0.497 206 P HA -0.093 nan 4.420 nan 0.000 0.314 206 P C -1.012 176.300 177.300 0.021 0.000 1.521 206 P CA 0.995 64.105 63.100 0.018 0.000 0.754 206 P CB 0.037 31.746 31.700 0.014 0.000 1.692 207 E N -2.646 117.566 120.200 0.021 0.000 2.662 207 E HA -0.001 4.349 4.350 -0.000 0.000 0.205 207 E C 1.554 178.164 176.600 0.016 0.000 1.003 207 E CA -0.098 56.314 56.400 0.020 0.000 1.685 207 E CB -0.544 29.169 29.700 0.022 0.000 2.386 207 E HN 0.111 nan 8.360 nan 0.000 1.092 208 Q N 0.826 120.637 119.800 0.018 0.000 2.135 208 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 208 Q C 2.059 178.065 176.000 0.009 0.000 0.981 208 Q CA 1.828 57.639 55.803 0.015 0.000 0.856 208 Q CB -0.039 28.708 28.738 0.016 0.000 0.902 208 Q HN 0.107 nan 8.270 nan 0.000 0.425 209 V N 1.174 121.093 119.914 0.008 0.000 2.323 209 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 209 V C 2.085 178.182 176.094 0.004 0.000 1.041 209 V CA 1.607 63.909 62.300 0.004 0.000 1.025 209 V CB -0.506 31.319 31.823 0.002 0.000 0.656 209 V HN 0.289 nan 8.190 nan 0.000 0.451 210 E N 0.340 120.544 120.200 0.008 0.000 2.033 210 E HA -0.311 4.039 4.350 -0.000 0.000 0.199 210 E C 2.140 178.744 176.600 0.008 0.000 1.011 210 E CA 1.940 58.345 56.400 0.009 0.000 0.815 210 E CB -0.699 29.009 29.700 0.013 0.000 0.755 210 E HN 0.655 nan 8.360 nan 0.000 0.451 211 Q N 0.504 120.309 119.800 0.009 0.000 2.112 211 Q HA -0.157 4.182 4.340 -0.000 0.000 0.206 211 Q C 2.103 178.107 176.000 0.006 0.000 0.987 211 Q CA 1.231 57.038 55.803 0.008 0.000 0.858 211 Q CB -0.400 28.344 28.738 0.009 0.000 0.905 211 Q HN 0.260 nan 8.270 nan 0.000 0.420 212 L N 0.889 122.114 121.223 0.005 0.000 1.988 212 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 212 L C 2.194 179.064 176.870 -0.001 0.000 1.071 212 L CA 2.377 57.218 54.840 0.002 0.000 0.744 212 L CB -0.930 41.129 42.059 -0.001 0.000 0.893 212 L HN 0.325 nan 8.230 nan 0.000 0.433 213 K N -0.923 119.475 120.400 -0.003 0.000 2.242 213 K HA -0.265 4.055 4.320 -0.000 0.000 0.206 213 K C 2.026 178.626 176.600 -0.000 0.000 1.045 213 K CA 1.969 58.252 56.287 -0.007 0.000 0.930 213 K CB -0.291 32.206 32.500 -0.006 0.000 0.726 213 K HN 0.359 nan 8.250 nan 0.000 0.462 214 L N 1.338 122.564 121.223 0.005 0.000 1.982 214 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 214 L C 1.990 178.869 176.870 0.015 0.000 1.078 214 L CA 1.511 56.358 54.840 0.011 0.000 0.749 214 L CB -0.467 41.598 42.059 0.010 0.000 0.894 214 L HN 0.214 nan 8.230 nan 0.000 0.436 215 I N -0.865 119.713 120.570 0.012 0.000 2.381 215 I HA -0.379 3.791 4.170 -0.000 0.000 0.255 215 I C 2.501 178.631 176.117 0.020 0.000 1.140 215 I CA 1.718 63.026 61.300 0.014 0.000 1.404 215 I CB -0.522 37.483 38.000 0.009 0.000 1.075 215 I HN 0.414 nan 8.210 nan 0.000 0.433 216 M N 0.833 120.443 119.600 0.016 0.000 2.086 216 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 216 M C 2.635 178.969 176.300 0.056 0.000 1.067 216 M CA 2.274 57.584 55.300 0.018 0.000 1.116 216 M CB -0.148 32.445 32.600 -0.012 0.000 1.348 216 M HN 0.440 nan 8.290 nan 0.000 0.407 217 S N -0.106 115.627 115.700 0.055 0.000 2.344 217 S HA -0.131 4.339 4.470 -0.000 0.000 0.217 217 S C 1.005 175.664 174.600 0.099 0.000 1.033 217 S CA 0.868 59.130 58.200 0.102 0.000 1.017 217 S CB -0.866 62.375 63.200 0.070 0.000 0.941 217 S HN 0.370 nan 8.310 nan 0.000 0.430 218 K N 1.975 122.407 120.400 0.054 0.000 1.985 218 K HA 0.219 4.539 4.320 -0.000 0.000 0.234 218 K C 0.420 177.040 176.600 0.033 0.000 1.140 218 K CA 0.097 56.404 56.287 0.033 0.000 1.141 218 K CB -0.040 32.471 32.500 0.019 0.000 1.165 218 K HN 0.337 nan 8.250 nan 0.000 0.301 219 R N 0.455 120.981 120.500 0.043 0.000 1.847 219 R HA -0.121 4.219 4.340 -0.000 0.000 0.061 219 R C -0.793 175.549 176.300 0.069 0.000 0.719 219 R CA -0.079 56.043 56.100 0.036 0.000 2.775 219 R CB -0.465 29.854 30.300 0.033 0.000 0.810 219 R HN 0.450 nan 8.270 nan 0.000 0.564 220 Y N 3.780 124.065 120.300 -0.025 0.000 2.477 220 Y HA 0.388 4.938 4.550 -0.000 0.000 0.349 220 Y C -0.208 175.677 175.900 -0.024 0.000 0.977 220 Y CA -1.103 56.981 58.100 -0.027 0.000 1.214 220 Y CB 0.430 38.876 38.460 -0.023 0.000 1.124 220 Y HN 0.032 nan 8.280 nan 0.000 0.521 221 D N 3.159 123.296 120.400 -0.439 0.000 2.341 221 D HA 0.312 4.952 4.640 -0.000 0.000 0.245 221 D C 1.120 176.949 176.300 -0.786 0.000 1.106 221 D CA 0.318 54.034 54.000 -0.473 0.000 0.905 221 D CB 1.435 42.095 40.800 -0.234 0.000 1.202 221 D HN 0.779 nan 8.370 nan 0.000 0.426 222 G N 1.250 109.722 108.800 -0.546 0.000 2.719 222 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.211 222 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.211 222 G C 1.438 176.223 174.900 -0.192 0.000 1.140 222 G CA 0.389 45.241 45.100 -0.413 0.000 0.790 222 G HN 0.532 nan 8.290 nan 0.000 0.529 223 S N 0.010 115.615 115.700 -0.159 0.000 2.390 223 S HA -0.193 4.277 4.470 -0.000 0.000 0.234 223 S C 1.021 175.581 174.600 -0.067 0.000 1.063 223 S CA 1.780 59.926 58.200 -0.091 0.000 1.108 223 S CB -0.101 63.049 63.200 -0.083 0.000 0.975 223 S HN 0.448 nan 8.310 nan 0.000 0.442 224 Q N 0.547 120.301 119.800 -0.076 0.000 2.589 224 Q HA 0.395 4.735 4.340 -0.000 0.000 0.245 224 Q C -1.472 174.519 176.000 -0.014 0.000 0.931 224 Q CA -0.203 55.581 55.803 -0.032 0.000 0.730 224 Q CB 1.510 30.235 28.738 -0.022 0.000 1.315 224 Q HN 0.261 nan 8.270 nan 0.000 0.469 225 Q N 1.271 121.098 119.800 0.046 0.000 4.129 225 Q HA 0.064 4.404 4.340 -0.000 0.000 0.390 225 Q C -0.600 175.537 176.000 0.229 0.000 1.090 225 Q CA 0.964 56.914 55.803 0.244 0.000 1.344 225 Q CB -0.342 28.533 28.738 0.229 0.000 1.031 225 Q HN 0.532 nan 8.270 nan 0.000 0.470 226 A N 2.994 125.957 122.820 0.238 0.000 2.679 226 A HA 0.464 4.784 4.320 -0.000 0.000 0.288 226 A C -1.319 176.403 177.584 0.229 0.000 1.160 226 A CA -0.826 51.301 52.037 0.151 0.000 0.763 226 A CB 0.739 19.747 19.000 0.013 0.000 1.270 226 A HN 0.458 nan 8.150 nan 0.000 0.417 227 L N 1.647 123.015 121.223 0.241 0.000 2.319 227 L HA 0.611 4.951 4.340 -0.000 0.000 0.280 227 L C -1.066 175.834 176.870 0.050 0.000 1.099 227 L CA 0.159 55.104 54.840 0.175 0.000 0.828 227 L CB 0.471 42.557 42.059 0.045 0.000 1.150 227 L HN 0.540 nan 8.230 nan 0.000 0.442 228 D N 5.532 125.952 120.400 0.033 0.000 2.381 228 D HA 0.350 4.990 4.640 -0.000 0.000 0.235 228 D C 0.368 176.659 176.300 -0.016 0.000 1.068 228 D CA 0.134 54.124 54.000 -0.018 0.000 0.832 228 D CB 1.214 41.994 40.800 -0.032 0.000 1.101 228 D HN 0.538 nan 8.370 nan 0.000 0.515 229 L N 1.814 123.019 121.223 -0.029 0.000 2.910 229 L HA 0.162 4.502 4.340 -0.000 0.000 0.252 229 L C 0.904 177.758 176.870 -0.027 0.000 1.195 229 L CA -0.354 54.472 54.840 -0.022 0.000 1.003 229 L CB 0.033 42.078 42.059 -0.023 0.000 1.328 229 L HN 0.247 nan 8.230 nan 0.000 0.540 230 K N 0.978 121.355 120.400 -0.038 0.000 2.524 230 K HA 0.091 4.411 4.320 -0.000 0.000 0.279 230 K C 1.253 177.841 176.600 -0.020 0.000 0.993 230 K CA 1.139 57.403 56.287 -0.038 0.000 1.030 230 K CB 0.473 32.941 32.500 -0.054 0.000 0.891 230 K HN 0.219 nan 8.250 nan 0.000 0.488 231 G N 3.442 112.236 108.800 -0.011 0.000 5.431 231 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.322 231 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.322 231 G C 0.621 175.521 174.900 0.001 0.000 1.370 231 G CA 0.377 45.476 45.100 -0.002 0.000 0.963 231 G HN 0.948 nan 8.290 nan 0.000 0.797 232 L N -1.916 119.306 121.223 -0.001 0.000 6.267 232 L HA -0.383 3.957 4.340 -0.000 0.000 0.053 232 L C 2.095 178.968 176.870 0.005 0.000 2.435 232 L CA 3.416 58.257 54.840 0.001 0.000 1.548 232 L CB -1.363 40.696 42.059 -0.000 0.000 2.870 232 L HN 1.211 nan 8.230 nan 0.000 1.048 233 R N -0.016 120.488 120.500 0.008 0.000 2.327 233 R HA -0.253 4.087 4.340 -0.000 0.000 0.239 233 R C 0.782 177.089 176.300 0.011 0.000 1.085 233 R CA 2.483 58.590 56.100 0.011 0.000 0.890 233 R CB -0.825 29.484 30.300 0.016 0.000 0.983 233 R HN 0.466 nan 8.270 nan 0.000 0.419 234 S N 0.726 116.433 115.700 0.011 0.000 2.409 234 S HA 0.281 4.751 4.470 -0.000 0.000 0.308 234 S C -1.336 173.269 174.600 0.008 0.000 1.080 234 S CA -0.613 57.594 58.200 0.011 0.000 1.081 234 S CB 0.237 63.445 63.200 0.013 0.000 1.009 234 S HN 0.419 nan 8.310 nan 0.000 0.502 235 D N 3.263 123.667 120.400 0.006 0.000 2.913 235 D HA 0.171 4.811 4.640 -0.000 0.000 0.293 235 D C -2.299 174.003 176.300 0.004 0.000 1.238 235 D CA -0.684 53.319 54.000 0.004 0.000 0.738 235 D CB 0.771 41.572 40.800 0.002 0.000 1.254 235 D HN 0.104 nan 8.370 nan 0.000 0.429 236 P HA -0.156 nan 4.420 nan 0.000 0.206 236 P C 0.135 177.437 177.300 0.003 0.000 1.142 236 P CA 1.336 64.438 63.100 0.002 0.000 0.946 236 P CB 0.168 31.869 31.700 0.001 0.000 0.777 237 D N -0.642 119.760 120.400 0.003 0.000 2.631 237 D HA 0.070 4.710 4.640 -0.000 0.000 0.227 237 D C 0.350 176.653 176.300 0.005 0.000 1.146 237 D CA 0.172 54.174 54.000 0.004 0.000 1.009 237 D CB -0.206 40.596 40.800 0.003 0.000 1.057 237 D HN -0.078 nan 8.370 nan 0.000 0.509 238 L N 1.430 122.656 121.223 0.006 0.000 2.463 238 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 238 L C 1.988 178.863 176.870 0.008 0.000 1.082 238 L CA 0.372 55.216 54.840 0.007 0.000 0.997 238 L CB -0.848 41.215 42.059 0.007 0.000 1.953 238 L HN 0.131 nan 8.230 nan 0.000 0.499 239 V N -2.277 117.642 119.914 0.008 0.000 3.633 239 V HA 0.430 4.550 4.120 -0.000 0.000 0.283 239 V C 1.745 177.843 176.094 0.007 0.000 1.305 239 V CA 0.930 63.235 62.300 0.008 0.000 1.153 239 V CB -0.351 31.477 31.823 0.008 0.000 0.950 239 V HN 0.243 nan 8.190 nan 0.000 0.432 240 A N 1.147 123.971 122.820 0.007 0.000 1.984 240 A HA 0.114 4.434 4.320 -0.000 0.000 0.203 240 A C 2.190 179.778 177.584 0.006 0.000 1.292 240 A CA 0.862 52.903 52.037 0.006 0.000 0.782 240 A CB 0.035 19.038 19.000 0.005 0.000 0.924 240 A HN 0.598 nan 8.150 nan 0.000 0.475 241 Q N -0.345 119.459 119.800 0.007 0.000 1.994 241 Q HA -0.012 4.328 4.340 -0.000 0.000 0.198 241 Q C -0.072 175.933 176.000 0.009 0.000 0.976 241 Q CA 1.212 57.020 55.803 0.007 0.000 0.828 241 Q CB -0.544 28.198 28.738 0.007 0.000 0.894 241 Q HN 0.612 nan 8.270 nan 0.000 0.432 242 N N 1.057 119.763 118.700 0.010 0.000 2.858 242 N HA -0.093 4.646 4.740 -0.000 0.000 0.247 242 N C -1.380 174.138 175.510 0.014 0.000 1.092 242 N CA 0.407 53.464 53.050 0.012 0.000 0.675 242 N CB -1.493 37.001 38.487 0.012 0.000 0.959 242 N HN 0.578 nan 8.380 nan 0.000 0.558 243 I N -2.740 117.838 120.570 0.013 0.000 2.548 243 I HA 0.371 4.541 4.170 -0.000 0.000 0.287 243 I C -0.859 175.266 176.117 0.013 0.000 1.103 243 I CA -1.135 60.173 61.300 0.014 0.000 1.049 243 I CB 1.642 39.650 38.000 0.013 0.000 1.232 243 I HN -0.078 nan 8.210 nan 0.000 0.429 244 D N 5.842 126.251 120.400 0.015 0.000 2.470 244 D HA 0.249 4.889 4.640 -0.000 0.000 0.226 244 D C -0.208 176.099 176.300 0.012 0.000 1.196 244 D CA -0.259 53.749 54.000 0.014 0.000 0.979 244 D CB 1.088 41.898 40.800 0.016 0.000 1.059 244 D HN 0.298 nan 8.370 nan 0.000 0.515 245 V N 2.711 122.631 119.914 0.009 0.000 2.318 245 V HA 0.205 4.325 4.120 -0.000 0.000 0.271 245 V C 0.049 176.146 176.094 0.005 0.000 1.030 245 V CA -0.844 61.459 62.300 0.006 0.000 0.844 245 V CB 1.418 33.243 31.823 0.003 0.000 1.015 245 V HN 0.370 nan 8.190 nan 0.000 0.460 246 V N 6.834 126.751 119.914 0.004 0.000 2.284 246 V HA 0.260 4.380 4.120 -0.000 0.000 0.274 246 V C 1.144 177.233 176.094 -0.007 0.000 1.023 246 V CA -0.288 62.014 62.300 0.004 0.000 0.808 246 V CB 1.323 33.153 31.823 0.012 0.000 1.035 246 V HN 0.762 nan 8.190 nan 0.000 0.445 247 L N 2.678 123.894 121.223 -0.011 0.000 2.129 247 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 247 L C 2.361 179.206 176.870 -0.041 0.000 1.087 247 L CA 1.996 56.822 54.840 -0.024 0.000 0.757 247 L CB -0.502 41.543 42.059 -0.022 0.000 0.896 247 L HN 0.814 nan 8.230 nan 0.000 0.434 248 N N 0.919 119.601 118.700 -0.031 0.000 1.997 248 N HA -0.210 4.529 4.740 -0.000 0.000 0.198 248 N C 0.875 176.329 175.510 -0.093 0.000 1.063 248 N CA 1.089 54.105 53.050 -0.057 0.000 0.860 248 N CB -0.071 38.423 38.487 0.011 0.000 1.063 248 N HN 0.081 nan 8.380 nan 0.000 0.424 249 R N 0.389 120.865 120.500 -0.040 0.000 2.740 249 R HA -0.093 4.247 4.340 -0.000 0.000 0.263 249 R C 1.198 177.469 176.300 -0.049 0.000 0.997 249 R CA 0.105 56.184 56.100 -0.034 0.000 1.108 249 R CB 0.200 30.499 30.300 -0.001 0.000 0.969 249 R HN 0.340 nan 8.270 nan 0.000 0.431 250 R N 1.461 121.935 120.500 -0.043 0.000 2.713 250 R HA -0.201 4.139 4.340 -0.000 0.000 0.172 250 R C -0.267 176.013 176.300 -0.033 0.000 0.731 250 R CA 2.283 58.359 56.100 -0.039 0.000 0.824 250 R CB -0.836 29.451 30.300 -0.021 0.000 0.597 250 R HN 0.618 nan 8.270 nan 0.000 0.483 251 S N -0.463 115.225 115.700 -0.020 0.000 2.465 251 S HA 0.230 4.700 4.470 -0.000 0.000 0.307 251 S C -0.149 174.442 174.600 -0.015 0.000 1.187 251 S CA 0.233 58.423 58.200 -0.016 0.000 1.141 251 S CB 0.548 63.742 63.200 -0.010 0.000 1.108 251 S HN 0.539 nan 8.310 nan 0.000 0.525 252 S N 1.910 117.599 115.700 -0.019 0.000 6.612 252 S HA -0.033 4.437 4.470 -0.000 0.000 0.085 252 S C 1.140 175.727 174.600 -0.023 0.000 1.265 252 S CA -0.235 57.954 58.200 -0.017 0.000 1.330 252 S CB -0.695 62.495 63.200 -0.017 0.000 1.817 252 S HN 0.606 nan 8.310 nan 0.000 0.551 253 M N 3.487 123.069 119.600 -0.030 0.000 2.632 253 M HA 0.323 4.803 4.480 -0.000 0.000 0.256 253 M C 1.451 177.733 176.300 -0.031 0.000 1.080 253 M CA 1.325 56.604 55.300 -0.034 0.000 1.084 253 M CB -0.652 31.921 32.600 -0.045 0.000 1.439 253 M HN 0.442 nan 8.290 nan 0.000 0.509 254 A N 0.094 122.897 122.820 -0.028 0.000 1.825 254 A HA 0.146 4.466 4.320 -0.000 0.000 0.214 254 A C 2.388 179.959 177.584 -0.022 0.000 1.206 254 A CA 1.860 53.883 52.037 -0.024 0.000 0.609 254 A CB -1.568 17.420 19.000 -0.021 0.000 0.851 254 A HN 0.603 nan 8.150 nan 0.000 0.445 255 A N -0.901 121.907 122.820 -0.019 0.000 1.873 255 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 255 A C 2.297 179.867 177.584 -0.023 0.000 1.193 255 A CA 2.748 54.775 52.037 -0.018 0.000 0.629 255 A CB -1.691 17.301 19.000 -0.013 0.000 0.826 255 A HN 0.485 nan 8.150 nan 0.000 0.447 256 T N 0.761 115.300 114.554 -0.024 0.000 2.564 256 T HA -0.262 4.088 4.350 -0.000 0.000 0.264 256 T C 1.739 176.417 174.700 -0.036 0.000 1.100 256 T CA 1.987 64.070 62.100 -0.030 0.000 1.171 256 T CB -0.686 68.165 68.868 -0.029 0.000 0.863 256 T HN 0.383 nan 8.240 nan 0.000 0.430 257 L N 0.318 121.522 121.223 -0.033 0.000 2.265 257 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 257 L C 2.704 179.553 176.870 -0.034 0.000 1.117 257 L CA 0.913 55.733 54.840 -0.034 0.000 0.782 257 L CB -0.393 41.650 42.059 -0.027 0.000 0.914 257 L HN 0.115 nan 8.230 nan 0.000 0.441 258 R N 1.108 121.590 120.500 -0.031 0.000 2.051 258 R HA -0.059 4.281 4.340 -0.000 0.000 0.225 258 R C 2.150 178.429 176.300 -0.036 0.000 1.155 258 R CA 1.487 57.570 56.100 -0.029 0.000 0.945 258 R CB -0.632 29.654 30.300 -0.023 0.000 0.840 258 R HN 0.105 nan 8.270 nan 0.000 0.432 259 I N 0.685 121.232 120.570 -0.038 0.000 2.181 259 I HA -0.391 3.779 4.170 -0.000 0.000 0.247 259 I C 2.004 178.080 176.117 -0.068 0.000 1.081 259 I CA 1.689 62.961 61.300 -0.046 0.000 1.340 259 I CB -0.404 37.569 38.000 -0.045 0.000 1.036 259 I HN 0.224 nan 8.210 nan 0.000 0.417 260 I N 0.592 121.117 120.570 -0.076 0.000 2.043 260 I HA -0.328 3.842 4.170 -0.000 0.000 0.223 260 I C 2.680 178.743 176.117 -0.090 0.000 1.026 260 I CA 1.778 63.017 61.300 -0.101 0.000 1.326 260 I CB -0.841 37.108 38.000 -0.086 0.000 1.060 260 I HN 0.328 nan 8.210 nan 0.000 0.386 261 E N 1.666 121.828 120.200 -0.064 0.000 2.448 261 E HA -0.296 4.054 4.350 -0.000 0.000 0.203 261 E C 1.567 178.140 176.600 -0.045 0.000 1.046 261 E CA 1.658 58.028 56.400 -0.050 0.000 0.871 261 E CB -0.326 29.354 29.700 -0.034 0.000 0.790 261 E HN 0.753 nan 8.360 nan 0.000 0.545 262 E N -0.025 120.145 120.200 -0.049 0.000 2.079 262 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 262 E C 1.540 178.112 176.600 -0.046 0.000 0.961 262 E CA 0.427 56.803 56.400 -0.040 0.000 0.823 262 E CB 0.124 29.804 29.700 -0.034 0.000 0.789 262 E HN 0.253 nan 8.360 nan 0.000 0.459 263 N N 0.396 119.056 118.700 -0.066 0.000 2.414 263 N HA 0.102 4.842 4.740 -0.000 0.000 0.177 263 N C 0.610 176.055 175.510 -0.110 0.000 1.062 263 N CA 0.580 53.586 53.050 -0.074 0.000 0.890 263 N CB 1.094 39.537 38.487 -0.073 0.000 1.070 263 N HN 0.258 nan 8.380 nan 0.000 0.454 264 I N -0.398 120.078 120.570 -0.156 0.000 2.956 264 I HA 0.339 4.509 4.170 -0.000 0.000 0.311 264 I C -2.637 173.397 176.117 -0.138 0.000 1.436 264 I CA -1.630 59.546 61.300 -0.208 0.000 0.872 264 I CB 1.474 39.193 38.000 -0.468 0.000 2.099 264 I HN -0.387 nan 8.210 nan 0.000 0.624 265 P HA 0.046 nan 4.420 nan 0.000 0.286 265 P C -0.165 177.114 177.300 -0.035 0.000 1.577 265 P CA 0.972 64.042 63.100 -0.051 0.000 0.805 265 P CB -0.118 31.562 31.700 -0.034 0.000 1.706 266 E N -2.209 117.965 120.200 -0.042 0.000 2.798 266 E HA 0.083 4.433 4.350 -0.000 0.000 0.170 266 E C -0.220 176.378 176.600 -0.003 0.000 0.912 266 E CA -0.489 55.904 56.400 -0.012 0.000 1.349 266 E CB -0.403 29.301 29.700 0.007 0.000 1.023 266 E HN 0.012 nan 8.360 nan 0.000 0.475 267 L N 1.351 122.552 121.223 -0.035 0.000 2.543 267 L HA 0.053 4.393 4.340 -0.000 0.000 0.285 267 L C 0.101 176.979 176.870 0.014 0.000 1.236 267 L CA 0.926 55.758 54.840 -0.013 0.000 0.871 267 L CB 0.435 42.457 42.059 -0.061 0.000 1.121 267 L HN 0.307 nan 8.230 nan 0.000 0.501 268 L N 2.898 124.144 121.223 0.038 0.000 2.920 268 L HA 0.328 4.668 4.340 -0.000 0.000 0.257 268 L C 0.482 177.357 176.870 0.009 0.000 1.150 268 L CA 0.179 55.032 54.840 0.022 0.000 0.959 268 L CB 0.220 42.297 42.059 0.029 0.000 1.321 268 L HN 0.735 nan 8.230 nan 0.000 0.555 269 S N 1.080 116.787 115.700 0.012 0.000 2.423 269 S HA 0.412 4.882 4.470 -0.000 0.000 0.213 269 S C -0.897 173.687 174.600 -0.026 0.000 1.131 269 S CA -0.515 57.674 58.200 -0.018 0.000 1.155 269 S CB 0.594 63.780 63.200 -0.023 0.000 1.202 269 S HN 0.130 nan 8.310 nan 0.000 0.441 270 L N 4.003 125.198 121.223 -0.046 0.000 2.454 270 L HA 0.689 5.029 4.340 -0.000 0.000 0.256 270 L C -0.024 176.792 176.870 -0.090 0.000 1.136 270 L CA 0.204 55.012 54.840 -0.052 0.000 0.804 270 L CB 1.120 43.150 42.059 -0.049 0.000 1.181 270 L HN 0.758 nan 8.230 nan 0.000 0.469 271 N N 1.853 120.503 118.700 -0.082 0.000 2.264 271 N HA 0.513 5.253 4.740 -0.000 0.000 0.288 271 N C -0.703 174.762 175.510 -0.076 0.000 1.094 271 N CA -0.556 52.428 53.050 -0.111 0.000 0.817 271 N CB 1.094 39.507 38.487 -0.123 0.000 1.604 271 N HN 0.702 nan 8.380 nan 0.000 0.473 272 L N 1.205 122.384 121.223 -0.073 0.000 3.699 272 L HA 0.221 4.561 4.340 -0.000 0.000 0.344 272 L C 0.584 177.438 176.870 -0.027 0.000 1.196 272 L CA -0.321 54.495 54.840 -0.041 0.000 1.202 272 L CB 0.314 42.355 42.059 -0.030 0.000 1.592 272 L HN 0.485 nan 8.230 nan 0.000 0.631 273 S N 1.465 117.140 115.700 -0.042 0.000 2.554 273 S HA -0.062 4.408 4.470 -0.000 0.000 0.290 273 S C 0.871 175.471 174.600 0.001 0.000 1.309 273 S CA 0.293 58.485 58.200 -0.013 0.000 1.047 273 S CB -0.013 63.167 63.200 -0.033 0.000 0.828 273 S HN 0.512 nan 8.310 nan 0.000 0.509 274 N N 2.230 120.945 118.700 0.024 0.000 2.740 274 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 274 N C -0.432 175.092 175.510 0.023 0.000 1.062 274 N CA 0.991 54.056 53.050 0.027 0.000 0.704 274 N CB -1.988 36.510 38.487 0.020 0.000 0.968 274 N HN 0.845 nan 8.380 nan 0.000 0.547 275 N N 0.181 118.898 118.700 0.028 0.000 2.197 275 N HA 0.055 4.795 4.740 -0.000 0.000 0.228 275 N C 0.013 175.549 175.510 0.045 0.000 1.212 275 N CA -0.314 52.751 53.050 0.026 0.000 0.883 275 N CB 0.812 39.306 38.487 0.012 0.000 1.107 275 N HN 0.255 nan 8.380 nan 0.000 0.519 276 R N 1.775 122.312 120.500 0.062 0.000 3.209 276 R HA -0.147 4.193 4.340 -0.000 0.000 0.252 276 R C -0.967 175.423 176.300 0.149 0.000 0.958 276 R CA 0.347 56.505 56.100 0.097 0.000 0.651 276 R CB -1.805 28.546 30.300 0.085 0.000 1.142 276 R HN 0.271 nan 8.270 nan 0.000 0.441 277 L N 0.517 121.822 121.223 0.137 0.000 2.492 277 L HA 0.564 4.904 4.340 -0.000 0.000 0.263 277 L C 1.088 178.123 176.870 0.275 0.000 1.062 277 L CA -0.349 54.560 54.840 0.116 0.000 0.817 277 L CB 0.567 42.634 42.059 0.015 0.000 1.441 277 L HN 0.464 nan 8.230 nan 0.000 0.493 278 Y N -2.717 117.597 120.300 0.024 0.000 2.782 278 Y HA 0.089 4.639 4.550 -0.000 0.000 0.334 278 Y C 1.679 177.595 175.900 0.026 0.000 0.877 278 Y CA -0.489 57.627 58.100 0.027 0.000 0.865 278 Y CB -0.756 37.720 38.460 0.027 0.000 1.371 278 Y HN 0.194 nan 8.280 nan 0.000 0.538 279 R N 2.901 123.015 120.500 -0.643 0.000 2.133 279 R HA -0.124 4.216 4.340 -0.000 0.000 0.247 279 R C 1.334 177.579 176.300 -0.091 0.000 1.151 279 R CA 1.891 57.794 56.100 -0.329 0.000 0.971 279 R CB -0.505 29.554 30.300 -0.403 0.000 0.866 279 R HN 0.500 nan 8.270 nan 0.000 0.447 280 L N -0.229 120.948 121.223 -0.077 0.000 5.130 280 L HA -0.392 3.948 4.340 -0.000 0.000 0.456 280 L C 1.193 178.058 176.870 -0.009 0.000 1.035 280 L CA 2.181 57.012 54.840 -0.015 0.000 0.878 280 L CB -1.373 40.705 42.059 0.032 0.000 1.577 280 L HN 0.359 nan 8.230 nan 0.000 0.880 281 D N -0.227 120.162 120.400 -0.019 0.000 2.333 281 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 281 D C 1.756 178.043 176.300 -0.023 0.000 0.984 281 D CA 0.833 54.827 54.000 -0.010 0.000 0.873 281 D CB 0.218 41.016 40.800 -0.003 0.000 0.935 281 D HN 0.618 nan 8.370 nan 0.000 0.521 282 D N 1.162 121.535 120.400 -0.045 0.000 2.092 282 D HA -0.241 4.399 4.640 -0.000 0.000 0.193 282 D C 1.573 177.852 176.300 -0.035 0.000 0.994 282 D CA 1.158 55.126 54.000 -0.052 0.000 0.828 282 D CB -0.634 40.114 40.800 -0.086 0.000 0.963 282 D HN 0.466 nan 8.370 nan 0.000 0.450 283 M N -0.022 119.560 119.600 -0.029 0.000 2.756 283 M HA 0.341 4.821 4.480 -0.000 0.000 0.320 283 M C 0.791 177.090 176.300 -0.002 0.000 1.245 283 M CA -0.307 54.982 55.300 -0.017 0.000 0.972 283 M CB 0.840 33.429 32.600 -0.019 0.000 1.327 283 M HN -0.084 nan 8.290 nan 0.000 0.505 284 S N -0.770 114.930 115.700 -0.000 0.000 2.607 284 S HA -0.016 4.454 4.470 -0.000 0.000 0.224 284 S C 1.523 176.128 174.600 0.008 0.000 0.969 284 S CA 0.571 58.777 58.200 0.010 0.000 0.927 284 S CB -0.567 62.636 63.200 0.006 0.000 0.772 284 S HN 0.709 nan 8.310 nan 0.000 0.533 285 S N 0.815 116.516 115.700 0.001 0.000 2.503 285 S HA 0.281 4.751 4.470 -0.000 0.000 0.215 285 S C 1.484 176.084 174.600 -0.000 0.000 1.003 285 S CA -0.140 58.059 58.200 -0.001 0.000 0.910 285 S CB -0.660 62.536 63.200 -0.007 0.000 0.790 285 S HN 0.518 nan 8.310 nan 0.000 0.514 286 I N 2.204 122.774 120.570 0.001 0.000 2.614 286 I HA -0.116 4.054 4.170 -0.000 0.000 0.258 286 I C 1.819 177.941 176.117 0.009 0.000 1.189 286 I CA 0.648 61.948 61.300 -0.001 0.000 1.462 286 I CB -0.197 37.800 38.000 -0.005 0.000 1.092 286 I HN 0.126 nan 8.210 nan 0.000 0.442 287 V N 1.926 121.852 119.914 0.020 0.000 2.313 287 V HA -0.345 3.775 4.120 -0.000 0.000 0.253 287 V C 2.117 178.223 176.094 0.020 0.000 1.070 287 V CA 2.607 64.926 62.300 0.031 0.000 1.057 287 V CB -1.067 30.776 31.823 0.033 0.000 0.653 287 V HN 0.693 nan 8.190 nan 0.000 0.450 288 Q N -0.912 118.895 119.800 0.010 0.000 2.247 288 Q HA 0.152 4.492 4.340 -0.000 0.000 0.204 288 Q C 1.519 177.519 176.000 -0.001 0.000 0.872 288 Q CA 0.457 56.263 55.803 0.005 0.000 0.951 288 Q CB -0.029 28.711 28.738 0.003 0.000 1.099 288 Q HN 0.481 nan 8.270 nan 0.000 0.501 289 K N 0.252 120.650 120.400 -0.003 0.000 2.313 289 K HA 0.364 4.684 4.320 -0.000 0.000 0.197 289 K C 0.253 176.843 176.600 -0.016 0.000 1.061 289 K CA 0.711 56.990 56.287 -0.012 0.000 0.980 289 K CB 0.681 33.171 32.500 -0.017 0.000 0.888 289 K HN 0.131 nan 8.250 nan 0.000 0.502 290 A N 2.026 124.840 122.820 -0.010 0.000 3.204 290 A HA 0.324 4.644 4.320 -0.000 0.000 0.327 290 A C -2.340 175.246 177.584 0.002 0.000 0.998 290 A CA -1.160 50.870 52.037 -0.011 0.000 0.891 290 A CB 0.303 19.293 19.000 -0.016 0.000 1.061 290 A HN -0.092 nan 8.150 nan 0.000 0.478 291 P HA -0.176 nan 4.420 nan 0.000 0.235 291 P C 0.159 177.469 177.300 0.016 0.000 1.166 291 P CA 1.513 64.621 63.100 0.012 0.000 0.760 291 P CB -0.010 31.695 31.700 0.008 0.000 0.815 292 N N -1.221 117.487 118.700 0.013 0.000 2.297 292 N HA 0.423 5.163 4.740 -0.000 0.000 0.173 292 N C -0.675 174.844 175.510 0.014 0.000 1.566 292 N CA -0.737 52.322 53.050 0.015 0.000 1.092 292 N CB -0.683 37.811 38.487 0.013 0.000 1.459 292 N HN -0.272 nan 8.380 nan 0.000 0.310 293 L N 0.129 121.356 121.223 0.007 0.000 2.932 293 L HA -0.184 4.156 4.340 -0.000 0.000 0.604 293 L C -0.474 176.392 176.870 -0.006 0.000 1.002 293 L CA 0.590 55.428 54.840 -0.003 0.000 1.316 293 L CB -0.652 41.401 42.059 -0.009 0.000 1.668 293 L HN 0.726 nan 8.230 nan 0.000 0.803 294 K N 4.837 125.232 120.400 -0.008 0.000 2.402 294 K HA 0.431 4.751 4.320 -0.000 0.000 0.203 294 K C 0.139 176.727 176.600 -0.020 0.000 1.077 294 K CA -0.045 56.237 56.287 -0.008 0.000 1.051 294 K CB 0.879 33.385 32.500 0.010 0.000 0.907 294 K HN 0.518 nan 8.250 nan 0.000 0.554 295 I N 2.278 122.831 120.570 -0.029 0.000 2.418 295 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 295 I C -1.442 174.628 176.117 -0.079 0.000 1.008 295 I CA -1.179 60.099 61.300 -0.035 0.000 1.104 295 I CB 1.795 39.773 38.000 -0.038 0.000 1.264 295 I HN -0.114 nan 8.210 nan 0.000 0.438 296 L N 7.287 128.456 121.223 -0.089 0.000 2.470 296 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 296 L C -1.347 175.455 176.870 -0.113 0.000 0.964 296 L CA -0.197 54.574 54.840 -0.115 0.000 0.839 296 L CB 1.958 43.938 42.059 -0.131 0.000 1.276 296 L HN 0.619 nan 8.230 nan 0.000 0.403 297 N N 4.311 122.905 118.700 -0.177 0.000 2.399 297 N HA 0.550 5.290 4.740 -0.000 0.000 0.284 297 N C -0.891 174.579 175.510 -0.068 0.000 1.025 297 N CA -0.526 52.420 53.050 -0.173 0.000 0.885 297 N CB 1.115 39.312 38.487 -0.483 0.000 1.339 297 N HN 0.630 nan 8.380 nan 0.000 0.487 298 L N 2.322 123.557 121.223 0.021 0.000 3.202 298 L HA 0.289 4.629 4.340 -0.000 0.000 0.278 298 L C 0.876 177.784 176.870 0.063 0.000 1.268 298 L CA -0.128 54.730 54.840 0.029 0.000 1.034 298 L CB 0.048 42.128 42.059 0.036 0.000 1.407 298 L HN 0.439 nan 8.230 nan 0.000 0.581 299 S N 0.094 115.845 115.700 0.085 0.000 2.572 299 S HA 0.290 4.760 4.470 -0.000 0.000 0.262 299 S C 1.774 176.419 174.600 0.074 0.000 1.375 299 S CA 0.948 59.212 58.200 0.107 0.000 0.996 299 S CB 0.427 63.711 63.200 0.139 0.000 0.892 299 S HN 0.781 nan 8.310 nan 0.000 0.562 300 G N 2.912 111.758 108.800 0.077 0.000 3.246 300 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.227 300 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.227 300 G C 0.215 175.154 174.900 0.066 0.000 1.291 300 G CA 0.541 45.678 45.100 0.063 0.000 0.900 300 G HN 0.919 nan 8.290 nan 0.000 0.538 301 N N 2.464 121.205 118.700 0.068 0.000 2.225 301 N HA 0.125 4.865 4.740 -0.000 0.000 0.257 301 N C 0.422 175.994 175.510 0.103 0.000 1.252 301 N CA 0.483 53.583 53.050 0.084 0.000 0.833 301 N CB 0.267 38.799 38.487 0.076 0.000 1.068 301 N HN 0.433 nan 8.380 nan 0.000 0.468 302 E N 1.893 122.170 120.200 0.128 0.000 2.710 302 E HA -0.043 4.307 4.350 -0.000 0.000 0.299 302 E C -0.167 176.516 176.600 0.137 0.000 1.132 302 E CA 0.362 56.830 56.400 0.113 0.000 1.220 302 E CB -0.604 29.151 29.700 0.092 0.000 1.058 302 E HN 0.365 nan 8.360 nan 0.000 0.472 303 L N 2.984 124.275 121.223 0.113 0.000 2.264 303 L HA 0.146 4.485 4.340 -0.000 0.000 0.287 303 L C 1.500 178.427 176.870 0.095 0.000 1.039 303 L CA -0.519 54.390 54.840 0.115 0.000 0.829 303 L CB 0.927 43.049 42.059 0.105 0.000 1.211 303 L HN -0.081 nan 8.230 nan 0.000 0.427 304 K N 0.881 121.335 120.400 0.089 0.000 2.155 304 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 304 K C 0.651 177.314 176.600 0.104 0.000 1.052 304 K CA 0.453 56.787 56.287 0.079 0.000 0.948 304 K CB 0.252 32.785 32.500 0.054 0.000 0.728 304 K HN 0.493 nan 8.250 nan 0.000 0.448 305 S N 0.130 115.895 115.700 0.109 0.000 2.558 305 S HA 0.100 4.570 4.470 -0.000 0.000 0.277 305 S C -0.826 173.832 174.600 0.097 0.000 1.143 305 S CA -0.631 57.647 58.200 0.129 0.000 0.865 305 S CB 1.249 64.544 63.200 0.157 0.000 1.102 305 S HN 0.200 nan 8.310 nan 0.000 0.454 306 E N 2.536 122.774 120.200 0.063 0.000 2.499 306 E HA -0.067 4.283 4.350 -0.000 0.000 0.207 306 E C 1.021 177.655 176.600 0.056 0.000 1.175 306 E CA 0.654 57.067 56.400 0.022 0.000 0.932 306 E CB -0.563 29.080 29.700 -0.095 0.000 0.906 306 E HN 0.569 nan 8.360 nan 0.000 0.556 307 R N 0.448 120.996 120.500 0.080 0.000 2.328 307 R HA -0.013 4.327 4.340 -0.000 0.000 0.207 307 R C 0.945 177.281 176.300 0.058 0.000 1.056 307 R CA 0.898 57.040 56.100 0.071 0.000 1.016 307 R CB 0.033 30.379 30.300 0.077 0.000 0.872 307 R HN 0.228 nan 8.270 nan 0.000 0.471 308 E N 0.372 120.611 120.200 0.065 0.000 2.364 308 E HA 0.076 4.426 4.350 -0.000 0.000 0.203 308 E C 1.721 178.367 176.600 0.077 0.000 0.888 308 E CA 0.159 56.599 56.400 0.067 0.000 0.989 308 E CB 0.128 29.875 29.700 0.078 0.000 0.985 308 E HN 0.246 nan 8.360 nan 0.000 0.499 309 L N 2.220 123.498 121.223 0.092 0.000 2.661 309 L HA -0.179 4.161 4.340 -0.000 0.000 0.236 309 L C 0.950 177.891 176.870 0.119 0.000 1.176 309 L CA 1.068 56.012 54.840 0.173 0.000 0.836 309 L CB -0.725 41.443 42.059 0.181 0.000 0.960 309 L HN 0.076 nan 8.230 nan 0.000 0.455 310 D N -1.875 118.539 120.400 0.024 0.000 2.392 310 D HA -0.057 4.583 4.640 -0.000 0.000 0.206 310 D C 1.817 178.100 176.300 -0.028 0.000 1.046 310 D CA 0.104 54.067 54.000 -0.061 0.000 0.865 310 D CB 0.010 40.777 40.800 -0.055 0.000 0.969 310 D HN 0.034 nan 8.370 nan 0.000 0.509 311 K N 1.183 121.598 120.400 0.026 0.000 2.062 311 K HA 0.062 4.382 4.320 -0.000 0.000 0.205 311 K C 2.152 178.784 176.600 0.052 0.000 1.051 311 K CA 0.675 56.980 56.287 0.029 0.000 0.941 311 K CB -0.370 32.152 32.500 0.036 0.000 0.719 311 K HN 0.438 nan 8.250 nan 0.000 0.440 312 I N 0.078 120.720 120.570 0.119 0.000 3.444 312 I HA -0.031 4.139 4.170 -0.000 0.000 0.287 312 I C 1.854 178.143 176.117 0.286 0.000 1.302 312 I CA 0.358 61.788 61.300 0.216 0.000 1.368 312 I CB -0.338 37.835 38.000 0.288 0.000 1.048 312 I HN -0.096 nan 8.210 nan 0.000 0.487 313 K N 2.812 123.218 120.400 0.010 0.000 2.137 313 K HA -0.222 4.098 4.320 -0.000 0.000 0.216 313 K C 1.737 178.277 176.600 -0.100 0.000 1.052 313 K CA 2.401 58.501 56.287 -0.311 0.000 0.939 313 K CB -1.592 30.771 32.500 -0.229 0.000 0.724 313 K HN 0.411 nan 8.250 nan 0.000 0.465 314 G N 1.914 110.738 108.800 0.040 0.000 2.955 314 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.210 314 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.210 314 G C 0.145 175.151 174.900 0.176 0.000 1.364 314 G CA 1.929 47.076 45.100 0.079 0.000 0.788 314 G HN 0.835 nan 8.290 nan 0.000 0.715 315 L N -0.767 120.578 121.223 0.204 0.000 3.152 315 L HA -0.047 4.293 4.340 -0.000 0.000 0.321 315 L C 0.219 177.246 176.870 0.262 0.000 0.979 315 L CA 0.305 55.258 54.840 0.187 0.000 0.936 315 L CB -0.689 41.444 42.059 0.123 0.000 1.465 315 L HN 0.129 nan 8.230 nan 0.000 0.505 316 K N 5.103 125.604 120.400 0.168 0.000 2.146 316 K HA 0.208 4.528 4.320 -0.000 0.000 0.220 316 K C 0.426 177.096 176.600 0.118 0.000 1.227 316 K CA -0.153 56.235 56.287 0.169 0.000 1.185 316 K CB -0.094 32.465 32.500 0.098 0.000 1.333 316 K HN 0.552 nan 8.250 nan 0.000 0.242 317 L N 0.754 122.038 121.223 0.101 0.000 2.394 317 L HA -0.077 4.263 4.340 -0.000 0.000 0.229 317 L C 0.969 177.840 176.870 0.002 0.000 1.225 317 L CA 0.973 55.777 54.840 -0.060 0.000 0.829 317 L CB 0.145 41.979 42.059 -0.375 0.000 1.195 317 L HN 0.591 nan 8.230 nan 0.000 0.548 318 E N -1.681 118.507 120.200 -0.020 0.000 2.318 318 E HA 0.063 4.413 4.350 -0.000 0.000 0.180 318 E C -0.681 175.933 176.600 0.024 0.000 0.931 318 E CA -0.037 56.373 56.400 0.017 0.000 1.396 318 E CB 0.825 30.541 29.700 0.027 0.000 2.229 318 E HN 0.559 nan 8.360 nan 0.000 0.855 319 E N 1.710 121.926 120.200 0.026 0.000 2.361 319 E HA 0.357 4.707 4.350 -0.000 0.000 0.270 319 E C -1.879 174.817 176.600 0.160 0.000 0.911 319 E CA -0.566 55.906 56.400 0.119 0.000 0.818 319 E CB 1.259 31.065 29.700 0.177 0.000 1.332 319 E HN -0.019 nan 8.360 nan 0.000 0.402 320 L N 4.281 125.609 121.223 0.175 0.000 2.341 320 L HA 0.780 5.120 4.340 -0.000 0.000 0.267 320 L C -2.077 175.044 176.870 0.419 0.000 1.009 320 L CA -0.396 54.563 54.840 0.200 0.000 0.819 320 L CB 1.215 43.239 42.059 -0.057 0.000 1.323 320 L HN 0.470 nan 8.230 nan 0.000 0.425 321 W N 5.334 126.607 121.300 -0.045 0.000 2.900 321 W HA 0.643 5.303 4.660 -0.000 0.000 0.336 321 W C -0.482 176.044 176.519 0.011 0.000 1.064 321 W CA -0.560 56.786 57.345 0.001 0.000 1.237 321 W CB 1.340 30.797 29.460 -0.005 0.000 1.391 321 W HN 0.375 nan 8.180 nan 0.000 0.468 322 L N 0.962 122.328 121.223 0.237 0.000 3.327 322 L HA 0.104 4.444 4.340 -0.000 0.000 0.299 322 L C 0.562 177.527 176.870 0.158 0.000 1.201 322 L CA -0.368 54.575 54.840 0.171 0.000 1.059 322 L CB -0.128 42.013 42.059 0.138 0.000 1.488 322 L HN 0.327 nan 8.230 nan 0.000 0.609 323 D N 0.739 121.231 120.400 0.153 0.000 2.335 323 D HA 0.256 4.896 4.640 -0.000 0.000 0.236 323 D C 1.497 177.853 176.300 0.094 0.000 1.297 323 D CA 0.711 54.768 54.000 0.095 0.000 0.906 323 D CB 0.233 41.069 40.800 0.059 0.000 1.164 323 D HN 0.153 nan 8.370 nan 0.000 0.469 324 G N -0.651 108.187 108.800 0.064 0.000 2.189 324 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.267 324 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.267 324 G C 0.264 175.202 174.900 0.062 0.000 0.975 324 G CA 0.531 45.668 45.100 0.062 0.000 0.644 324 G HN 0.748 nan 8.290 nan 0.000 0.537 325 N N -0.804 117.939 118.700 0.072 0.000 2.566 325 N HA 0.496 5.236 4.740 -0.000 0.000 0.299 325 N C 1.254 176.805 175.510 0.070 0.000 1.277 325 N CA -0.193 52.902 53.050 0.074 0.000 0.965 325 N CB 0.792 39.333 38.487 0.090 0.000 1.142 325 N HN 0.089 nan 8.380 nan 0.000 0.596 326 S N 0.410 116.154 115.700 0.074 0.000 2.439 326 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 326 S C 1.801 176.464 174.600 0.104 0.000 1.029 326 S CA 0.145 58.389 58.200 0.074 0.000 0.946 326 S CB -0.215 63.022 63.200 0.061 0.000 0.797 326 S HN 0.474 nan 8.310 nan 0.000 0.504 327 L N 1.774 123.066 121.223 0.116 0.000 2.270 327 L HA -0.113 4.227 4.340 -0.000 0.000 0.217 327 L C 2.077 179.066 176.870 0.197 0.000 1.107 327 L CA 1.005 55.934 54.840 0.148 0.000 0.772 327 L CB -1.222 40.899 42.059 0.103 0.000 0.902 327 L HN 0.385 nan 8.230 nan 0.000 0.439 328 C N -0.340 119.047 119.300 0.144 0.000 2.667 328 C HA -0.168 4.292 4.460 -0.000 0.000 0.287 328 C C 2.549 177.623 174.990 0.141 0.000 1.256 328 C CA 1.106 60.186 59.018 0.104 0.000 1.738 328 C CB -0.946 26.810 27.740 0.027 0.000 2.113 328 C HN 0.721 nan 8.230 nan 0.000 0.470 329 D N -0.228 120.231 120.400 0.099 0.000 2.286 329 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 329 D C 1.974 178.346 176.300 0.120 0.000 1.012 329 D CA 2.120 56.170 54.000 0.084 0.000 0.901 329 D CB -0.263 40.574 40.800 0.061 0.000 0.903 329 D HN 0.588 nan 8.370 nan 0.000 0.451 330 T N 0.266 114.942 114.554 0.204 0.000 2.502 330 T HA -0.199 4.151 4.350 -0.000 0.000 0.258 330 T C 0.812 175.623 174.700 0.185 0.000 1.146 330 T CA 0.744 62.979 62.100 0.225 0.000 1.208 330 T CB -0.592 68.555 68.868 0.465 0.000 0.864 330 T HN 0.022 nan 8.240 nan 0.000 0.402 331 F N 3.189 123.192 119.950 0.089 0.000 2.490 331 F HA 0.229 4.756 4.527 -0.000 0.000 0.357 331 F C 1.439 177.245 175.800 0.011 0.000 1.166 331 F CA -0.983 57.072 58.000 0.092 0.000 1.116 331 F CB -0.337 38.809 39.000 0.244 0.000 1.171 331 F HN 0.173 nan 8.300 nan 0.000 0.576 332 R N 1.523 122.081 120.500 0.097 0.000 3.192 332 R HA 0.193 4.533 4.340 -0.000 0.000 0.264 332 R C -1.243 175.076 176.300 0.031 0.000 1.464 332 R CA -0.179 55.944 56.100 0.040 0.000 1.309 332 R CB -0.615 29.691 30.300 0.010 0.000 1.283 332 R HN 0.523 nan 8.270 nan 0.000 0.584 333 D N 0.102 120.543 120.400 0.067 0.000 2.301 333 D HA -0.059 4.580 4.640 -0.000 0.000 0.203 333 D C -0.438 175.919 176.300 0.095 0.000 1.300 333 D CA -0.621 53.412 54.000 0.055 0.000 0.899 333 D CB 0.756 41.593 40.800 0.061 0.000 1.597 333 D HN -0.075 nan 8.370 nan 0.000 0.538 334 Q N 1.052 120.848 119.800 -0.007 0.000 2.294 334 Q HA 0.075 4.415 4.340 -0.000 0.000 0.222 334 Q C 1.037 177.114 176.000 0.128 0.000 0.903 334 Q CA 0.296 56.094 55.803 -0.009 0.000 0.966 334 Q CB -0.114 28.526 28.738 -0.163 0.000 1.091 334 Q HN 0.643 nan 8.270 nan 0.000 0.438 335 S N -1.489 114.303 115.700 0.155 0.000 2.517 335 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 335 S C 1.731 176.433 174.600 0.170 0.000 1.060 335 S CA 0.620 58.897 58.200 0.129 0.000 0.937 335 S CB -0.273 62.976 63.200 0.082 0.000 0.840 335 S HN 0.357 nan 8.310 nan 0.000 0.546 336 T N -1.119 113.568 114.554 0.222 0.000 3.129 336 T HA 0.219 4.569 4.350 -0.000 0.000 0.251 336 T C 1.228 176.155 174.700 0.377 0.000 1.117 336 T CA 0.052 62.296 62.100 0.240 0.000 1.034 336 T CB -0.498 68.487 68.868 0.194 0.000 0.968 336 T HN 0.353 nan 8.240 nan 0.000 0.526 337 Y N 2.869 123.304 120.300 0.225 0.000 2.153 337 Y HA 0.094 4.644 4.550 -0.000 0.000 0.289 337 Y C 1.929 177.832 175.900 0.006 0.000 1.127 337 Y CA 0.723 58.871 58.100 0.081 0.000 1.131 337 Y CB -0.424 38.049 38.460 0.022 0.000 0.995 337 Y HN 0.223 nan 8.280 nan 0.000 0.505 338 I N -1.047 119.607 120.570 0.140 0.000 2.530 338 I HA -0.261 3.909 4.170 -0.000 0.000 0.257 338 I C 2.125 178.252 176.117 0.017 0.000 1.179 338 I CA 1.395 62.723 61.300 0.046 0.000 1.440 338 I CB -0.704 37.349 38.000 0.088 0.000 1.087 338 I HN 0.058 nan 8.210 nan 0.000 0.440 339 S N 1.341 117.076 115.700 0.058 0.000 2.357 339 S HA 0.024 4.494 4.470 -0.000 0.000 0.221 339 S C 2.347 176.970 174.600 0.038 0.000 1.031 339 S CA 1.087 59.325 58.200 0.064 0.000 0.982 339 S CB -0.353 62.909 63.200 0.104 0.000 0.853 339 S HN 0.574 nan 8.310 nan 0.000 0.458 340 A N 1.327 124.164 122.820 0.028 0.000 1.872 340 A HA 0.131 4.451 4.320 -0.000 0.000 0.214 340 A C 1.387 178.912 177.584 -0.098 0.000 1.187 340 A CA 0.912 52.946 52.037 -0.004 0.000 0.614 340 A CB -0.538 18.490 19.000 0.047 0.000 0.826 340 A HN 0.386 nan 8.150 nan 0.000 0.442 341 I N -0.394 120.038 120.570 -0.230 0.000 3.702 341 I HA 0.187 4.357 4.170 -0.000 0.000 0.305 341 I C 1.097 177.199 176.117 -0.025 0.000 1.346 341 I CA 0.751 61.947 61.300 -0.174 0.000 1.258 341 I CB -0.562 37.193 38.000 -0.408 0.000 1.121 341 I HN 0.280 nan 8.210 nan 0.000 0.437 342 R N -0.337 120.167 120.500 0.007 0.000 2.424 342 R HA 0.144 4.484 4.340 -0.000 0.000 0.300 342 R C 1.111 177.429 176.300 0.030 0.000 0.730 342 R CA 0.191 56.318 56.100 0.045 0.000 0.969 342 R CB -0.083 30.237 30.300 0.032 0.000 1.669 342 R HN 0.268 nan 8.270 nan 0.000 0.500 343 E N -0.557 119.645 120.200 0.003 0.000 2.447 343 E HA 0.121 4.471 4.350 -0.000 0.000 0.204 343 E C 0.835 177.390 176.600 -0.074 0.000 0.977 343 E CA 0.337 56.727 56.400 -0.016 0.000 0.950 343 E CB 0.453 30.151 29.700 -0.004 0.000 0.975 343 E HN 0.156 nan 8.360 nan 0.000 0.496 344 R N -1.209 119.210 120.500 -0.134 0.000 2.310 344 R HA 0.203 4.543 4.340 -0.000 0.000 0.199 344 R C -0.081 175.872 176.300 -0.578 0.000 0.891 344 R CA 0.298 56.175 56.100 -0.372 0.000 1.060 344 R CB 0.614 30.626 30.300 -0.481 0.000 1.188 344 R HN -0.075 nan 8.270 nan 0.000 0.607 345 F N 0.585 120.526 119.950 -0.014 0.000 2.523 345 F HA 0.388 4.915 4.527 -0.000 0.000 0.322 345 F C -1.944 173.853 175.800 -0.004 0.000 1.361 345 F CA -2.400 55.596 58.000 -0.006 0.000 1.151 345 F CB 1.613 40.609 39.000 -0.007 0.000 1.391 345 F HN -0.195 nan 8.300 nan 0.000 0.566 346 P HA -0.247 nan 4.420 nan 0.000 0.215 346 P C 0.975 178.325 177.300 0.082 0.000 1.163 346 P CA 1.822 64.965 63.100 0.071 0.000 0.894 346 P CB 0.037 31.764 31.700 0.045 0.000 0.791 347 K N -0.673 119.780 120.400 0.090 0.000 2.699 347 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 347 K C 0.582 177.227 176.600 0.075 0.000 1.008 347 K CA -0.090 56.241 56.287 0.074 0.000 1.100 347 K CB -1.001 31.540 32.500 0.068 0.000 0.878 347 K HN 0.047 nan 8.250 nan 0.000 0.496 348 L N 0.631 121.907 121.223 0.088 0.000 2.473 348 L HA -0.007 4.333 4.340 -0.000 0.000 0.265 348 L C 0.696 177.590 176.870 0.040 0.000 1.243 348 L CA 0.645 55.523 54.840 0.064 0.000 0.822 348 L CB 0.446 42.545 42.059 0.067 0.000 1.101 348 L HN 0.330 nan 8.230 nan 0.000 0.507 349 L N -0.194 121.045 121.223 0.027 0.000 2.195 349 L HA 0.278 4.618 4.340 -0.000 0.000 0.222 349 L C 0.106 176.983 176.870 0.012 0.000 1.132 349 L CA -0.294 54.559 54.840 0.022 0.000 1.159 349 L CB 0.193 42.267 42.059 0.024 0.000 2.382 349 L HN 0.446 nan 8.230 nan 0.000 0.523 350 R N 1.547 122.051 120.500 0.007 0.000 2.335 350 R HA 0.454 4.794 4.340 -0.000 0.000 0.302 350 R C -1.180 175.067 176.300 -0.089 0.000 1.147 350 R CA -0.382 55.698 56.100 -0.032 0.000 1.111 350 R CB 1.721 32.016 30.300 -0.008 0.000 1.122 350 R HN -0.059 nan 8.270 nan 0.000 0.557 351 L N 3.322 124.495 121.223 -0.083 0.000 2.265 351 L HA 0.271 4.611 4.340 -0.000 0.000 0.288 351 L C 0.044 176.796 176.870 -0.197 0.000 1.058 351 L CA 0.515 55.301 54.840 -0.090 0.000 0.809 351 L CB 0.644 42.711 42.059 0.014 0.000 1.179 351 L HN 0.612 nan 8.230 nan 0.000 0.429 352 D N 3.962 124.134 120.400 -0.381 0.000 3.077 352 D HA -0.209 4.431 4.640 -0.000 0.000 0.217 352 D C 0.815 176.443 176.300 -1.120 0.000 1.162 352 D CA 1.554 55.243 54.000 -0.517 0.000 0.943 352 D CB -1.219 39.520 40.800 -0.102 0.000 1.122 352 D HN 1.274 nan 8.370 nan 0.000 0.413 353 G N 0.240 108.209 108.800 -1.384 0.000 2.288 353 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.205 353 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.205 353 G C -0.368 173.983 174.900 -0.916 0.000 1.071 353 G CA 0.020 44.334 45.100 -1.310 0.000 0.788 353 G HN 0.563 nan 8.290 nan 0.000 0.491 354 H N -0.052 118.832 119.070 -0.310 0.000 2.877 354 H HA 0.303 4.859 4.556 -0.000 0.000 0.347 354 H C -0.096 175.171 175.328 -0.101 0.000 1.042 354 H CA -0.740 55.209 56.048 -0.166 0.000 1.276 354 H CB 1.524 31.200 29.762 -0.143 0.000 1.681 354 H HN 0.447 nan 8.280 nan 0.000 0.521 355 E N 2.926 123.141 120.200 0.025 0.000 2.502 355 E HA 0.185 4.535 4.350 -0.000 0.000 0.261 355 E C -0.149 176.470 176.600 0.031 0.000 0.974 355 E CA 0.341 56.752 56.400 0.019 0.000 0.936 355 E CB 0.722 30.432 29.700 0.015 0.000 0.926 355 E HN 0.284 nan 8.360 nan 0.000 0.459 356 L N 3.166 124.402 121.223 0.021 0.000 2.350 356 L HA 0.488 4.827 4.340 -0.000 0.000 0.260 356 L C -2.195 174.684 176.870 0.015 0.000 1.015 356 L CA -2.612 52.241 54.840 0.021 0.000 0.821 356 L CB 1.602 43.675 42.059 0.024 0.000 1.370 356 L HN 0.363 nan 8.230 nan 0.000 0.416 357 P HA 0.104 nan 4.420 nan 0.000 0.262 357 P C -2.406 174.897 177.300 0.005 0.000 1.182 357 P CA -0.508 62.596 63.100 0.007 0.000 0.761 357 P CB -0.238 31.466 31.700 0.007 0.000 0.795 358 P HA 0.016 nan 4.420 nan 0.000 0.264 358 P C -2.305 174.989 177.300 -0.010 0.000 1.179 358 P CA -0.449 62.648 63.100 -0.005 0.000 0.763 358 P CB -0.674 31.017 31.700 -0.014 0.000 0.806 359 P HA 0.142 nan 4.420 nan 0.000 0.269 359 P C -0.384 176.894 177.300 -0.036 0.000 1.263 359 P CA 0.300 63.399 63.100 -0.003 0.000 0.813 359 P CB -0.075 31.633 31.700 0.014 0.000 0.868 360 I N 2.904 123.437 120.570 -0.063 0.000 2.347 360 I HA 0.304 4.474 4.170 -0.000 0.000 0.294 360 I C 0.953 176.917 176.117 -0.256 0.000 1.090 360 I CA -0.044 61.161 61.300 -0.158 0.000 1.314 360 I CB 0.336 38.237 38.000 -0.165 0.000 1.423 360 I HN 0.327 nan 8.210 nan 0.000 0.503 361 A N 6.622 129.271 122.820 -0.286 0.000 2.468 361 A HA 0.952 5.272 4.320 -0.000 0.000 0.277 361 A C -0.813 176.435 177.584 -0.560 0.000 1.203 361 A CA -0.369 51.521 52.037 -0.245 0.000 0.932 361 A CB 0.888 19.896 19.000 0.013 0.000 1.438 361 A HN 0.475 nan 8.150 nan 0.000 0.468 362 F N 0.000 119.954 119.950 0.007 0.000 2.286 362 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 362 F CA 0.000 58.003 58.000 0.006 0.000 1.383 362 F CB 0.000 39.003 39.000 0.005 0.000 1.145 362 F HN 0.000 nan 8.300 nan 0.000 0.574