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 2zw3_1_E DATA FIRST_RESID 2 DATA SEQUENCE DWGTLQTILG GVNKHSTSIG KIWLTVLFIF RIMILVVAAK EVWGDEQADF DATA SEQUENCE VcNTLQPGcK NVcYDHYFPI SHIRLWALQL IFVSTPALLV AMHVAYRRHE DATA SEQUENCE KKRKFIKGXX XXXXXXXXXX XXXKVRIEGS LWWTYTSSIF FRVIFEAAFM DATA SEQUENCE YVFYVMYDGF SMQRLVKcNA WPcPNTVDcF VSRPTEKTVF TVFMIAVSGI DATA SEQUENCE CILLNVTELC YLLIRY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.282 176.300 -0.029 0.000 2.045 2 D CA 0.000 53.749 54.000 -0.419 0.000 0.868 2 D CB 0.000 40.651 40.800 -0.249 0.000 0.688 3 W N 1.531 122.855 121.300 0.042 0.000 2.357 3 W HA 0.542 5.188 4.660 -0.023 0.000 0.317 3 W C 1.336 177.892 176.519 0.062 0.000 1.101 3 W CA -0.162 57.215 57.345 0.053 0.000 1.380 3 W CB 1.568 31.057 29.460 0.048 0.000 1.266 3 W HN 0.266 nan 8.180 nan 0.000 0.419 4 G N 0.663 109.652 108.800 0.316 0.000 2.792 4 G HA2 -0.379 3.568 3.960 -0.022 0.000 0.201 4 G HA3 -0.379 3.568 3.960 -0.022 0.000 0.201 4 G C 1.025 176.023 174.900 0.162 0.000 1.322 4 G CA 0.296 45.531 45.100 0.225 0.000 0.910 4 G HN 0.410 nan 8.290 nan 0.000 0.535 5 T N 1.167 115.795 114.554 0.124 0.000 2.803 5 T HA 0.080 4.417 4.350 -0.022 0.000 0.269 5 T C 2.473 177.224 174.700 0.084 0.000 1.052 5 T CA 2.027 64.178 62.100 0.086 0.000 1.136 5 T CB -0.248 68.652 68.868 0.054 0.000 0.864 5 T HN 0.365 nan 8.240 nan 0.000 0.467 6 L N -0.096 121.188 121.223 0.101 0.000 2.249 6 L HA 0.099 4.426 4.340 -0.022 0.000 0.207 6 L C 2.718 179.642 176.870 0.090 0.000 1.090 6 L CA 0.553 55.448 54.840 0.092 0.000 0.802 6 L CB -0.388 41.734 42.059 0.106 0.000 0.947 6 L HN 0.149 nan 8.230 nan 0.000 0.453 7 Q N -0.299 119.565 119.800 0.107 0.000 2.364 7 Q HA -0.109 4.218 4.340 -0.022 0.000 0.207 7 Q C 2.002 178.017 176.000 0.026 0.000 0.970 7 Q CA 1.477 57.322 55.803 0.071 0.000 0.888 7 Q CB -0.401 28.398 28.738 0.101 0.000 0.951 7 Q HN 0.370 nan 8.270 nan 0.000 0.469 8 T N -0.445 114.138 114.554 0.048 0.000 3.044 8 T HA 0.155 4.492 4.350 -0.022 0.000 0.255 8 T C 1.661 176.391 174.700 0.050 0.000 1.073 8 T CA 0.120 62.244 62.100 0.039 0.000 1.125 8 T CB 0.065 68.968 68.868 0.057 0.000 0.908 8 T HN 0.169 nan 8.240 nan 0.000 0.480 9 I N 0.915 121.518 120.570 0.055 0.000 2.264 9 I HA -0.114 4.043 4.170 -0.022 0.000 0.248 9 I C 1.963 178.116 176.117 0.060 0.000 1.111 9 I CA 1.420 62.755 61.300 0.057 0.000 1.382 9 I CB -0.174 37.858 38.000 0.054 0.000 1.060 9 I HN 0.219 nan 8.210 nan 0.000 0.418 10 L N -0.811 120.446 121.223 0.056 0.000 2.470 10 L HA 0.186 4.512 4.340 -0.022 0.000 0.219 10 L C 2.498 179.397 176.870 0.048 0.000 1.071 10 L CA 0.621 55.497 54.840 0.060 0.000 0.850 10 L CB -0.504 41.590 42.059 0.060 0.000 1.040 10 L HN 0.200 nan 8.230 nan 0.000 0.475 11 G N -0.025 108.785 108.800 0.018 0.000 2.403 11 G HA2 -0.114 3.833 3.960 -0.022 0.000 0.216 11 G HA3 -0.114 3.833 3.960 -0.022 0.000 0.216 11 G C 1.075 175.983 174.900 0.014 0.000 1.154 11 G CA 0.589 45.673 45.100 -0.026 0.000 0.784 11 G HN 0.393 nan 8.290 nan 0.000 0.538 12 G N 0.956 109.789 108.800 0.054 0.000 3.343 12 G HA2 0.447 4.393 3.960 -0.022 0.000 0.279 12 G HA3 0.447 4.393 3.960 -0.022 0.000 0.279 12 G C 0.160 175.145 174.900 0.142 0.000 0.919 12 G CA -0.384 44.783 45.100 0.112 0.000 1.812 12 G HN 0.230 nan 8.290 nan 0.000 0.584 13 V N 1.428 121.463 119.914 0.202 0.000 3.376 13 V HA -0.003 4.104 4.120 -0.022 0.000 0.303 13 V C 1.638 177.836 176.094 0.173 0.000 1.100 13 V CA -0.484 61.938 62.300 0.204 0.000 1.126 13 V CB 0.517 32.495 31.823 0.259 0.000 1.085 13 V HN 0.443 nan 8.190 nan 0.000 0.480 14 N N 1.220 120.003 118.700 0.139 0.000 2.013 14 N HA -0.038 4.689 4.740 -0.022 0.000 0.195 14 N C 0.829 176.352 175.510 0.022 0.000 1.051 14 N CA 2.143 55.241 53.050 0.079 0.000 0.851 14 N CB -0.295 38.240 38.487 0.080 0.000 1.044 14 N HN 0.853 nan 8.380 nan 0.000 0.422 15 K N 0.195 120.623 120.400 0.047 0.000 3.098 15 K HA 0.181 4.488 4.320 -0.022 0.000 0.204 15 K C -0.093 176.561 176.600 0.089 0.000 1.210 15 K CA -0.466 55.806 56.287 -0.024 0.000 0.899 15 K CB -1.306 31.202 32.500 0.013 0.000 1.176 15 K HN 0.564 nan 8.250 nan 0.000 0.585 16 H N -1.439 117.735 119.070 0.173 0.000 2.344 16 H HA 0.475 5.018 4.556 -0.022 0.000 0.307 16 H C 0.851 176.290 175.328 0.184 0.000 1.057 16 H CA 0.981 57.158 56.048 0.216 0.000 1.373 16 H CB 0.531 30.114 29.762 -0.298 0.000 1.421 16 H HN 0.789 nan 8.280 nan 0.000 0.532 17 S N 0.723 116.487 115.700 0.105 0.000 2.643 17 S HA 0.469 4.926 4.470 -0.022 0.000 0.270 17 S C -0.364 174.284 174.600 0.079 0.000 1.166 17 S CA -0.363 57.923 58.200 0.144 0.000 0.815 17 S CB 1.507 64.798 63.200 0.151 0.000 1.139 17 S HN 0.424 nan 8.310 nan 0.000 0.472 18 T N -1.228 113.389 114.554 0.105 0.000 3.250 18 T HA 0.719 5.056 4.350 -0.022 0.000 0.391 18 T C 0.354 175.121 174.700 0.112 0.000 1.502 18 T CA 0.505 62.652 62.100 0.078 0.000 1.320 18 T CB 0.074 68.979 68.868 0.062 0.000 1.102 18 T HN 1.476 nan 8.240 nan 0.000 0.610 19 S N 1.944 117.691 115.700 0.078 0.000 2.817 19 S HA 0.508 4.964 4.470 -0.022 0.000 0.262 19 S C 1.226 175.791 174.600 -0.059 0.000 1.051 19 S CA 0.003 58.232 58.200 0.048 0.000 1.185 19 S CB -0.335 62.849 63.200 -0.026 0.000 1.152 19 S HN 0.856 nan 8.310 nan 0.000 0.653 20 I N -0.020 120.520 120.570 -0.051 0.000 4.586 20 I HA -0.282 3.874 4.170 -0.022 0.000 0.195 20 I C 1.363 177.386 176.117 -0.158 0.000 1.533 20 I CA 0.764 61.993 61.300 -0.119 0.000 1.320 20 I CB -1.463 36.416 38.000 -0.201 0.000 2.386 20 I HN 0.407 nan 8.210 nan 0.000 0.279 21 G N 0.123 108.871 108.800 -0.088 0.000 3.324 21 G HA2 0.151 4.098 3.960 -0.022 0.000 0.251 21 G HA3 0.151 4.098 3.960 -0.022 0.000 0.251 21 G C 1.278 176.231 174.900 0.089 0.000 1.072 21 G CA -0.190 44.904 45.100 -0.011 0.000 0.787 21 G HN 0.143 nan 8.290 nan 0.000 0.537 22 K N 1.015 121.479 120.400 0.108 0.000 2.044 22 K HA 0.063 4.370 4.320 -0.022 0.000 0.204 22 K C 2.349 179.063 176.600 0.189 0.000 1.049 22 K CA 1.005 57.400 56.287 0.180 0.000 0.945 22 K CB -0.504 32.151 32.500 0.260 0.000 0.724 22 K HN 0.573 nan 8.250 nan 0.000 0.440 23 I N -3.101 117.582 120.570 0.187 0.000 2.339 23 I HA -0.005 4.151 4.170 -0.022 0.000 0.245 23 I C 2.209 178.462 176.117 0.227 0.000 1.096 23 I CA 0.451 61.862 61.300 0.185 0.000 1.408 23 I CB -0.757 37.343 38.000 0.167 0.000 1.092 23 I HN -0.080 nan 8.210 nan 0.000 0.423 24 W N 1.811 123.121 121.300 0.017 0.000 2.275 24 W HA -0.276 4.371 4.660 -0.021 0.000 0.321 24 W C 2.567 179.087 176.519 0.001 0.000 1.269 24 W CA 2.307 59.650 57.345 -0.004 0.000 1.274 24 W CB -0.729 28.715 29.460 -0.026 0.000 1.141 24 W HN 0.204 nan 8.180 nan 0.000 0.493 25 L N -0.773 120.585 121.223 0.225 0.000 2.083 25 L HA -0.221 4.106 4.340 -0.022 0.000 0.209 25 L C 2.224 179.167 176.870 0.122 0.000 1.083 25 L CA 2.025 56.943 54.840 0.130 0.000 0.752 25 L CB -0.658 41.462 42.059 0.101 0.000 0.899 25 L HN -0.140 nan 8.230 nan 0.000 0.433 26 T N -1.590 113.031 114.554 0.112 0.000 3.014 26 T HA -0.054 4.283 4.350 -0.022 0.000 0.263 26 T C 1.830 176.619 174.700 0.148 0.000 1.078 26 T CA 0.960 63.126 62.100 0.109 0.000 1.135 26 T CB 0.164 69.050 68.868 0.029 0.000 0.895 26 T HN 0.122 nan 8.240 nan 0.000 0.480 27 V N 1.872 121.841 119.914 0.091 0.000 2.407 27 V HA -0.111 3.996 4.120 -0.022 0.000 0.248 27 V C 2.413 178.540 176.094 0.054 0.000 1.055 27 V CA 1.409 63.741 62.300 0.053 0.000 1.049 27 V CB -0.580 31.226 31.823 -0.028 0.000 0.662 27 V HN 0.460 nan 8.190 nan 0.000 0.455 28 L N -1.398 119.820 121.223 -0.008 0.000 2.005 28 L HA -0.165 4.161 4.340 -0.022 0.000 0.207 28 L C 2.400 179.363 176.870 0.155 0.000 1.072 28 L CA 1.973 56.804 54.840 -0.014 0.000 0.744 28 L CB -0.752 41.224 42.059 -0.138 0.000 0.895 28 L HN 0.320 nan 8.230 nan 0.000 0.433 29 F N 1.056 121.023 119.950 0.029 0.000 2.085 29 F HA -0.343 4.171 4.527 -0.021 0.000 0.299 29 F C 2.328 178.167 175.800 0.065 0.000 1.096 29 F CA 1.810 59.838 58.000 0.046 0.000 1.227 29 F CB -0.092 38.930 39.000 0.037 0.000 0.983 29 F HN -0.069 nan 8.300 nan 0.000 0.482 30 I N -1.027 119.737 120.570 0.323 0.000 2.110 30 I HA -0.299 3.858 4.170 -0.022 0.000 0.236 30 I C 2.335 178.519 176.117 0.112 0.000 1.068 30 I CA 1.630 63.053 61.300 0.204 0.000 1.333 30 I CB -0.836 37.274 38.000 0.182 0.000 1.054 30 I HN 0.201 nan 8.210 nan 0.000 0.402 31 F N 2.028 121.961 119.950 -0.028 0.000 2.082 31 F HA -0.369 4.145 4.527 -0.022 0.000 0.298 31 F C 2.751 178.482 175.800 -0.115 0.000 1.091 31 F CA 2.101 60.055 58.000 -0.076 0.000 1.230 31 F CB -0.275 38.660 39.000 -0.108 0.000 0.983 31 F HN -0.106 nan 8.300 nan 0.000 0.485 32 R N 0.153 120.748 120.500 0.160 0.000 2.148 32 R HA -0.106 4.221 4.340 -0.022 0.000 0.227 32 R C 2.109 178.289 176.300 -0.200 0.000 1.103 32 R CA 1.502 57.586 56.100 -0.028 0.000 0.983 32 R CB -0.394 29.885 30.300 -0.035 0.000 0.874 32 R HN 0.515 nan 8.270 nan 0.000 0.451 33 I N 0.212 120.671 120.570 -0.185 0.000 3.419 33 I HA -0.102 4.055 4.170 -0.022 0.000 0.286 33 I C 1.708 177.751 176.117 -0.124 0.000 1.268 33 I CA 0.320 61.528 61.300 -0.154 0.000 1.414 33 I CB 0.268 38.200 38.000 -0.114 0.000 1.074 33 I HN 0.192 nan 8.210 nan 0.000 0.457 34 M N -0.445 119.047 119.600 -0.179 0.000 2.160 34 M HA -0.073 4.394 4.480 -0.022 0.000 0.264 34 M C 2.379 178.522 176.300 -0.261 0.000 1.073 34 M CA 1.621 56.803 55.300 -0.197 0.000 1.142 34 M CB -0.804 31.652 32.600 -0.241 0.000 1.358 34 M HN 0.254 nan 8.290 nan 0.000 0.422 35 I N 0.386 120.694 120.570 -0.436 0.000 2.286 35 I HA -0.301 3.856 4.170 -0.022 0.000 0.248 35 I C 2.275 178.238 176.117 -0.257 0.000 1.115 35 I CA 1.179 62.205 61.300 -0.457 0.000 1.392 35 I CB 0.016 37.636 38.000 -0.632 0.000 1.065 35 I HN 0.206 nan 8.210 nan 0.000 0.418 36 L N -0.135 120.966 121.223 -0.204 0.000 2.156 36 L HA -0.086 4.241 4.340 -0.022 0.000 0.208 36 L C 2.132 179.011 176.870 0.015 0.000 1.095 36 L CA 0.867 55.659 54.840 -0.079 0.000 0.770 36 L CB 0.011 42.012 42.059 -0.097 0.000 0.914 36 L HN 0.073 nan 8.230 nan 0.000 0.439 37 V N -0.715 119.193 119.914 -0.010 0.000 3.592 37 V HA -0.074 4.033 4.120 -0.022 0.000 0.272 37 V C 1.722 177.847 176.094 0.053 0.000 1.228 37 V CA 0.695 63.016 62.300 0.034 0.000 1.173 37 V CB 0.516 32.359 31.823 0.032 0.000 0.873 37 V HN 0.323 nan 8.190 nan 0.000 0.476 38 V N -0.758 119.194 119.914 0.064 0.000 2.721 38 V HA 0.150 4.257 4.120 -0.022 0.000 0.236 38 V C 2.457 178.691 176.094 0.233 0.000 1.116 38 V CA 1.326 63.700 62.300 0.123 0.000 1.148 38 V CB 0.005 31.884 31.823 0.094 0.000 0.886 38 V HN 0.512 nan 8.190 nan 0.000 0.490 39 A N 0.756 123.812 122.820 0.394 0.000 1.863 39 A HA -0.317 3.990 4.320 -0.022 0.000 0.218 39 A C 2.373 180.206 177.584 0.416 0.000 1.233 39 A CA 3.267 55.598 52.037 0.489 0.000 0.655 39 A CB -1.379 18.046 19.000 0.708 0.000 0.839 39 A HN 0.704 nan 8.150 nan 0.000 0.454 40 A N -0.328 122.698 122.820 0.343 0.000 1.862 40 A HA -0.280 4.027 4.320 -0.022 0.000 0.217 40 A C 1.980 179.727 177.584 0.271 0.000 1.251 40 A CA 2.495 54.710 52.037 0.297 0.000 0.673 40 A CB -0.701 18.389 19.000 0.150 0.000 0.843 40 A HN 0.512 nan 8.150 nan 0.000 0.458 41 K N -0.341 120.161 120.400 0.171 0.000 2.360 41 K HA -0.128 4.179 4.320 -0.022 0.000 0.201 41 K C 1.698 178.360 176.600 0.104 0.000 1.046 41 K CA 1.577 57.939 56.287 0.124 0.000 0.945 41 K CB -0.130 32.425 32.500 0.091 0.000 0.750 41 K HN 0.740 nan 8.250 nan 0.000 0.464 42 E N 0.447 120.713 120.200 0.110 0.000 2.083 42 E HA -0.080 4.257 4.350 -0.022 0.000 0.193 42 E C 1.717 178.304 176.600 -0.021 0.000 0.950 42 E CA 0.515 56.937 56.400 0.037 0.000 0.849 42 E CB 0.373 30.084 29.700 0.019 0.000 0.827 42 E HN 0.035 nan 8.360 nan 0.000 0.465 43 V N -1.369 118.509 119.914 -0.060 0.000 3.406 43 V HA 0.104 4.210 4.120 -0.022 0.000 0.263 43 V C 1.003 176.847 176.094 -0.417 0.000 1.172 43 V CA 0.514 62.621 62.300 -0.321 0.000 1.140 43 V CB -0.534 30.940 31.823 -0.582 0.000 0.784 43 V HN 0.356 nan 8.190 nan 0.000 0.467 44 W N 1.128 122.436 121.300 0.013 0.000 2.872 44 W HA 0.493 5.140 4.660 -0.022 0.000 0.266 44 W C 2.487 179.026 176.519 0.033 0.000 1.276 44 W CA 0.431 57.805 57.345 0.049 0.000 1.471 44 W CB -0.597 28.918 29.460 0.092 0.000 1.071 44 W HN 0.233 nan 8.180 nan 0.000 0.619 45 G N 1.331 110.231 108.800 0.167 0.000 2.597 45 G HA2 -0.387 3.560 3.960 -0.022 0.000 0.222 45 G HA3 -0.387 3.560 3.960 -0.022 0.000 0.222 45 G C 0.869 175.787 174.900 0.030 0.000 1.135 45 G CA 1.995 47.142 45.100 0.078 0.000 0.759 45 G HN 0.229 nan 8.290 nan 0.000 0.595 46 D N 0.471 120.869 120.400 -0.005 0.000 2.218 46 D HA -0.018 4.609 4.640 -0.022 0.000 0.204 46 D C 2.452 178.749 176.300 -0.006 0.000 0.976 46 D CA 1.127 55.110 54.000 -0.029 0.000 0.853 46 D CB -0.165 40.593 40.800 -0.070 0.000 0.939 46 D HN 0.748 nan 8.370 nan 0.000 0.481 47 E N 0.877 121.105 120.200 0.047 0.000 2.095 47 E HA -0.441 3.895 4.350 -0.022 0.000 0.212 47 E C 1.998 178.589 176.600 -0.014 0.000 1.044 47 E CA 1.552 58.033 56.400 0.135 0.000 0.857 47 E CB -0.326 29.642 29.700 0.447 0.000 0.764 47 E HN 0.302 nan 8.360 nan 0.000 0.462 48 Q N 1.122 120.775 119.800 -0.246 0.000 2.061 48 Q HA 0.021 4.348 4.340 -0.022 0.000 0.195 48 Q C 2.138 178.048 176.000 -0.150 0.000 0.967 48 Q CA 1.685 57.186 55.803 -0.504 0.000 0.829 48 Q CB -0.350 27.984 28.738 -0.673 0.000 0.900 48 Q HN 0.396 nan 8.270 nan 0.000 0.450 49 A N 1.117 123.880 122.820 -0.094 0.000 1.849 49 A HA -0.241 4.066 4.320 -0.022 0.000 0.216 49 A C 1.540 179.122 177.584 -0.003 0.000 1.225 49 A CA 2.111 54.121 52.037 -0.044 0.000 0.653 49 A CB -1.318 17.659 19.000 -0.038 0.000 0.844 49 A HN 0.530 nan 8.150 nan 0.000 0.453 50 D N -1.269 119.134 120.400 0.004 0.000 2.355 50 D HA 0.135 4.762 4.640 -0.022 0.000 0.253 50 D C -0.299 176.041 176.300 0.067 0.000 1.187 50 D CA 0.084 54.090 54.000 0.009 0.000 0.900 50 D CB -0.547 40.243 40.800 -0.017 0.000 0.915 50 D HN 0.273 nan 8.370 nan 0.000 0.516 51 F N 1.841 121.752 119.950 -0.066 0.000 2.439 51 F HA 0.188 4.703 4.527 -0.021 0.000 0.356 51 F C 0.036 175.820 175.800 -0.026 0.000 1.161 51 F CA -1.208 56.764 58.000 -0.047 0.000 1.151 51 F CB 0.294 39.265 39.000 -0.048 0.000 1.222 51 F HN -0.222 nan 8.300 nan 0.000 0.558 52 V N 3.979 123.698 119.914 -0.325 0.000 2.350 52 V HA 0.413 4.520 4.120 -0.022 0.000 0.276 52 V C -0.259 175.648 176.094 -0.311 0.000 1.028 52 V CA -0.993 61.152 62.300 -0.257 0.000 0.860 52 V CB 0.198 31.932 31.823 -0.150 0.000 0.990 52 V HN 0.767 nan 8.190 nan 0.000 0.453 53 c N 5.200 123.632 118.600 -0.281 0.000 2.285 53 c HA 0.387 4.944 4.570 -0.022 0.000 0.335 53 c C 0.978 175.006 174.090 -0.104 0.000 1.267 53 c CA -0.371 55.832 56.329 -0.209 0.000 1.762 53 c CB 0.231 42.624 42.510 -0.194 0.000 2.365 53 c HN 0.951 nan 8.230 nan 0.000 0.527 54 N N 2.841 121.513 118.700 -0.045 0.000 2.744 54 N HA 0.096 4.823 4.740 -0.022 0.000 0.290 54 N C -0.202 175.277 175.510 -0.051 0.000 1.206 54 N CA 0.586 53.613 53.050 -0.038 0.000 1.119 54 N CB 0.016 38.508 38.487 0.008 0.000 1.449 54 N HN 0.886 nan 8.380 nan 0.000 0.514 55 T N 0.667 115.183 114.554 -0.065 0.000 2.840 55 T HA 0.351 4.688 4.350 -0.022 0.000 0.317 55 T C 0.070 174.730 174.700 -0.067 0.000 1.401 55 T CA -0.582 61.479 62.100 -0.066 0.000 1.028 55 T CB 0.349 69.171 68.868 -0.078 0.000 1.317 55 T HN -0.009 nan 8.240 nan 0.000 0.495 56 L N 1.747 122.931 121.223 -0.065 0.000 2.640 56 L HA 0.429 4.756 4.340 -0.022 0.000 0.230 56 L C 1.085 177.913 176.870 -0.069 0.000 1.123 56 L CA 0.182 54.985 54.840 -0.061 0.000 0.900 56 L CB -0.465 41.563 42.059 -0.052 0.000 1.146 56 L HN 0.601 nan 8.230 nan 0.000 0.484 57 Q N 1.351 121.100 119.800 -0.086 0.000 2.348 57 Q HA 0.144 4.471 4.340 -0.022 0.000 0.251 57 Q C -1.678 174.249 176.000 -0.122 0.000 1.113 57 Q CA -1.448 54.288 55.803 -0.111 0.000 0.902 57 Q CB 0.843 29.497 28.738 -0.140 0.000 1.333 57 Q HN -0.013 nan 8.270 nan 0.000 0.457 58 P HA -0.272 nan 4.420 nan 0.000 0.216 58 P C 0.931 178.170 177.300 -0.103 0.000 1.151 58 P CA 2.349 65.397 63.100 -0.087 0.000 0.953 58 P CB -0.090 31.567 31.700 -0.072 0.000 0.789 59 G N -1.121 107.581 108.800 -0.163 0.000 2.513 59 G HA2 -0.401 3.546 3.960 -0.022 0.000 0.219 59 G HA3 -0.401 3.546 3.960 -0.022 0.000 0.219 59 G C 1.821 176.656 174.900 -0.108 0.000 1.160 59 G CA 1.267 46.271 45.100 -0.160 0.000 0.767 59 G HN 0.395 nan 8.290 nan 0.000 0.571 60 c N 0.565 119.076 118.600 -0.149 0.000 2.318 60 c HA -0.227 4.329 4.570 -0.022 0.000 0.272 60 c C 2.856 176.944 174.090 -0.002 0.000 1.156 60 c CA 2.306 58.577 56.329 -0.096 0.000 1.783 60 c CB -0.815 41.627 42.510 -0.114 0.000 2.023 60 c HN 0.573 nan 8.230 nan 0.000 0.437 61 K N 0.159 120.565 120.400 0.009 0.000 2.044 61 K HA -0.211 4.096 4.320 -0.022 0.000 0.210 61 K C 1.726 178.439 176.600 0.187 0.000 1.049 61 K CA 2.486 58.825 56.287 0.087 0.000 0.927 61 K CB -0.695 31.833 32.500 0.046 0.000 0.713 61 K HN 0.551 nan 8.250 nan 0.000 0.443 62 N N 0.705 119.475 118.700 0.116 0.000 2.069 62 N HA -0.141 4.586 4.740 -0.022 0.000 0.191 62 N C 1.869 177.482 175.510 0.173 0.000 1.031 62 N CA 1.621 54.747 53.050 0.126 0.000 0.852 62 N CB -0.478 38.054 38.487 0.075 0.000 1.018 62 N HN 0.066 nan 8.380 nan 0.000 0.423 63 V N -0.143 119.857 119.914 0.145 0.000 2.515 63 V HA -0.206 3.901 4.120 -0.022 0.000 0.250 63 V C 2.387 178.613 176.094 0.220 0.000 1.058 63 V CA 1.097 63.498 62.300 0.167 0.000 1.064 63 V CB -0.751 31.150 31.823 0.129 0.000 0.675 63 V HN 0.370 nan 8.190 nan 0.000 0.461 64 c N -1.069 117.664 118.600 0.222 0.000 2.446 64 c HA -0.058 4.498 4.570 -0.022 0.000 0.279 64 c C 2.592 176.860 174.090 0.298 0.000 1.366 64 c CA 0.626 57.112 56.329 0.263 0.000 1.763 64 c CB -0.894 41.741 42.510 0.208 0.000 1.929 64 c HN 0.699 nan 8.230 nan 0.000 0.509 65 Y N 1.829 122.183 120.300 0.090 0.000 2.153 65 Y HA -0.132 4.406 4.550 -0.021 0.000 0.289 65 Y C 2.351 178.226 175.900 -0.042 0.000 1.127 65 Y CA 2.191 60.053 58.100 -0.396 0.000 1.131 65 Y CB -0.461 37.712 38.460 -0.479 0.000 0.995 65 Y HN 0.244 nan 8.280 nan 0.000 0.505 66 D N -0.548 119.981 120.400 0.215 0.000 2.088 66 D HA -0.292 4.335 4.640 -0.022 0.000 0.191 66 D C 1.956 178.362 176.300 0.176 0.000 0.992 66 D CA 1.974 56.088 54.000 0.191 0.000 0.831 66 D CB -0.710 40.215 40.800 0.207 0.000 0.973 66 D HN 0.479 nan 8.370 nan 0.000 0.447 67 H N -1.304 117.850 119.070 0.141 0.000 2.520 67 H HA -0.171 4.372 4.556 -0.023 0.000 0.295 67 H C 1.051 176.465 175.328 0.143 0.000 1.096 67 H CA 1.569 57.704 56.048 0.145 0.000 1.249 67 H CB -0.284 29.618 29.762 0.234 0.000 1.365 67 H HN 0.341 nan 8.280 nan 0.000 0.556 68 Y N -2.725 117.565 120.300 -0.017 0.000 2.430 68 Y HA 0.179 4.717 4.550 -0.020 0.000 0.254 68 Y C -0.119 175.916 175.900 0.225 0.000 1.088 68 Y CA -0.401 57.715 58.100 0.026 0.000 1.267 68 Y CB 0.916 39.456 38.460 0.134 0.000 1.204 68 Y HN -0.018 nan 8.280 nan 0.000 0.515 69 F N 0.410 120.156 119.950 -0.341 0.000 2.622 69 F HA 0.380 4.896 4.527 -0.018 0.000 0.338 69 F C -2.207 173.458 175.800 -0.225 0.000 1.334 69 F CA -3.385 54.395 58.000 -0.366 0.000 1.179 69 F CB 0.729 39.069 39.000 -1.100 0.000 1.471 69 F HN -0.108 nan 8.300 nan 0.000 0.576 70 P HA -0.003 nan 4.420 nan 0.000 0.213 70 P C 0.071 177.351 177.300 -0.034 0.000 1.170 70 P CA 1.438 64.499 63.100 -0.065 0.000 0.889 70 P CB 0.630 32.212 31.700 -0.196 0.000 0.782 71 I N -0.436 120.095 120.570 -0.065 0.000 2.405 71 I HA 0.186 4.343 4.170 -0.022 0.000 0.280 71 I C 0.414 176.476 176.117 -0.090 0.000 1.027 71 I CA -0.845 60.394 61.300 -0.102 0.000 1.161 71 I CB 0.960 38.818 38.000 -0.236 0.000 1.300 71 I HN -0.113 nan 8.210 nan 0.000 0.463 72 S N 3.819 119.492 115.700 -0.046 0.000 2.559 72 S HA 0.009 4.466 4.470 -0.022 0.000 0.282 72 S C 1.236 175.604 174.600 -0.387 0.000 1.336 72 S CA 0.058 58.196 58.200 -0.103 0.000 1.037 72 S CB 0.335 63.584 63.200 0.081 0.000 0.853 72 S HN 0.641 nan 8.310 nan 0.000 0.523 73 H N 0.868 119.388 119.070 -0.918 0.000 2.321 73 H HA -0.128 4.415 4.556 -0.021 0.000 0.295 73 H C 1.618 176.471 175.328 -0.791 0.000 1.102 73 H CA 1.689 57.119 56.048 -1.030 0.000 1.266 73 H CB -0.156 29.018 29.762 -0.979 0.000 1.363 73 H HN 0.470 nan 8.280 nan 0.000 0.492 74 I N 0.886 120.972 120.570 -0.807 0.000 2.916 74 I HA -0.127 4.030 4.170 -0.022 0.000 0.267 74 I C 1.991 178.007 176.117 -0.168 0.000 1.263 74 I CA 1.036 62.104 61.300 -0.388 0.000 1.471 74 I CB -0.361 37.285 38.000 -0.591 0.000 1.089 74 I HN 0.024 nan 8.210 nan 0.000 0.468 75 R N -1.250 119.109 120.500 -0.235 0.000 2.254 75 R HA 0.166 4.492 4.340 -0.022 0.000 0.195 75 R C 2.028 178.187 176.300 -0.234 0.000 0.957 75 R CA 0.294 56.292 56.100 -0.170 0.000 1.024 75 R CB 0.132 30.344 30.300 -0.146 0.000 0.952 75 R HN 0.271 nan 8.270 nan 0.000 0.484 76 L N -1.079 119.916 121.223 -0.380 0.000 2.013 76 L HA -0.099 4.228 4.340 -0.022 0.000 0.204 76 L C 1.642 178.469 176.870 -0.071 0.000 1.081 76 L CA 1.494 56.029 54.840 -0.509 0.000 0.751 76 L CB -0.493 40.847 42.059 -1.200 0.000 0.901 76 L HN 0.340 nan 8.230 nan 0.000 0.440 77 W N 0.027 121.463 121.300 0.227 0.000 2.255 77 W HA -0.374 4.272 4.660 -0.023 0.000 0.318 77 W C 2.606 179.137 176.519 0.021 0.000 1.277 77 W CA 0.670 58.081 57.345 0.111 0.000 1.286 77 W CB -0.467 28.990 29.460 -0.004 0.000 1.132 77 W HN 0.289 nan 8.180 nan 0.000 0.504 78 A N 0.067 123.003 122.820 0.193 0.000 1.855 78 A HA -0.170 4.137 4.320 -0.022 0.000 0.215 78 A C 1.882 179.521 177.584 0.092 0.000 1.191 78 A CA 1.584 53.674 52.037 0.087 0.000 0.613 78 A CB -1.133 17.877 19.000 0.016 0.000 0.829 78 A HN 0.281 nan 8.150 nan 0.000 0.442 79 L N -0.801 120.445 121.223 0.038 0.000 2.043 79 L HA -0.306 4.021 4.340 -0.022 0.000 0.212 79 L C 2.901 179.997 176.870 0.378 0.000 1.075 79 L CA 2.018 56.908 54.840 0.083 0.000 0.752 79 L CB -0.478 41.443 42.059 -0.229 0.000 0.891 79 L HN 0.602 nan 8.230 nan 0.000 0.432 80 Q N -0.132 119.949 119.800 0.467 0.000 1.985 80 Q HA -0.246 4.080 4.340 -0.022 0.000 0.207 80 Q C 2.277 178.438 176.000 0.267 0.000 0.996 80 Q CA 1.781 57.929 55.803 0.576 0.000 0.851 80 Q CB -0.134 28.961 28.738 0.594 0.000 0.921 80 Q HN 0.381 nan 8.270 nan 0.000 0.418 81 L N 0.465 121.788 121.223 0.166 0.000 2.261 81 L HA -0.195 4.132 4.340 -0.022 0.000 0.216 81 L C 2.256 179.171 176.870 0.076 0.000 1.114 81 L CA 1.233 56.073 54.840 0.001 0.000 0.777 81 L CB -0.688 41.301 42.059 -0.117 0.000 0.910 81 L HN 0.447 nan 8.230 nan 0.000 0.440 82 I N -1.402 119.258 120.570 0.149 0.000 2.162 82 I HA -0.279 3.878 4.170 -0.022 0.000 0.238 82 I C 2.406 178.629 176.117 0.177 0.000 1.076 82 I CA 1.104 62.497 61.300 0.155 0.000 1.353 82 I CB -0.291 37.803 38.000 0.158 0.000 1.063 82 I HN 0.004 nan 8.210 nan 0.000 0.408 83 F N 0.529 120.427 119.950 -0.085 0.000 2.075 83 F HA -0.188 4.326 4.527 -0.022 0.000 0.297 83 F C 2.461 178.238 175.800 -0.039 0.000 1.113 83 F CA 1.320 59.143 58.000 -0.295 0.000 1.218 83 F CB -1.019 37.475 39.000 -0.843 0.000 0.984 83 F HN -0.207 nan 8.300 nan 0.000 0.472 84 V N -1.234 118.819 119.914 0.231 0.000 2.867 84 V HA -0.232 3.875 4.120 -0.022 0.000 0.260 84 V C 2.393 178.694 176.094 0.346 0.000 1.099 84 V CA 1.791 64.259 62.300 0.280 0.000 1.122 84 V CB -0.673 31.275 31.823 0.209 0.000 0.708 84 V HN 0.376 nan 8.190 nan 0.000 0.490 85 S N -0.799 115.107 115.700 0.344 0.000 2.414 85 S HA -0.150 4.307 4.470 -0.022 0.000 0.227 85 S C 2.092 176.771 174.600 0.130 0.000 1.022 85 S CA 1.747 60.176 58.200 0.382 0.000 0.958 85 S CB -0.155 63.291 63.200 0.410 0.000 0.797 85 S HN 0.669 nan 8.310 nan 0.000 0.493 86 T N 2.880 117.474 114.554 0.066 0.000 2.652 86 T HA -0.038 4.299 4.350 -0.022 0.000 0.267 86 T C -0.720 173.977 174.700 -0.004 0.000 1.039 86 T CA 1.672 63.759 62.100 -0.021 0.000 1.153 86 T CB -1.377 67.401 68.868 -0.150 0.000 0.863 86 T HN 0.413 nan 8.240 nan 0.000 0.428 87 P HA -0.044 nan 4.420 nan 0.000 0.215 87 P C 1.528 178.802 177.300 -0.043 0.000 1.153 87 P CA 1.374 64.483 63.100 0.015 0.000 0.853 87 P CB -0.257 31.461 31.700 0.029 0.000 0.788 88 A N -0.632 122.144 122.820 -0.074 0.000 1.917 88 A HA -0.182 4.125 4.320 -0.022 0.000 0.219 88 A C 2.171 179.699 177.584 -0.093 0.000 1.182 88 A CA 1.671 53.621 52.037 -0.144 0.000 0.633 88 A CB -1.584 17.260 19.000 -0.260 0.000 0.819 88 A HN 0.155 nan 8.150 nan 0.000 0.448 89 L N -0.745 120.446 121.223 -0.054 0.000 2.477 89 L HA 0.096 4.423 4.340 -0.022 0.000 0.220 89 L C 2.292 179.167 176.870 0.008 0.000 1.106 89 L CA 0.022 54.851 54.840 -0.018 0.000 0.851 89 L CB -0.086 41.970 42.059 -0.006 0.000 0.994 89 L HN 0.416 nan 8.230 nan 0.000 0.462 90 L N -0.339 120.887 121.223 0.005 0.000 2.072 90 L HA -0.105 4.222 4.340 -0.022 0.000 0.205 90 L C 2.370 179.287 176.870 0.078 0.000 1.079 90 L CA 1.409 56.263 54.840 0.023 0.000 0.752 90 L CB -0.124 41.938 42.059 0.005 0.000 0.906 90 L HN 0.030 nan 8.230 nan 0.000 0.436 91 V N 0.840 120.798 119.914 0.073 0.000 2.244 91 V HA -0.241 3.866 4.120 -0.022 0.000 0.244 91 V C 2.966 179.149 176.094 0.149 0.000 1.042 91 V CA 1.692 64.075 62.300 0.139 0.000 1.006 91 V CB -1.108 30.756 31.823 0.068 0.000 0.641 91 V HN 0.565 nan 8.190 nan 0.000 0.446 92 A N -0.908 121.962 122.820 0.084 0.000 2.042 92 A HA -0.327 3.980 4.320 -0.022 0.000 0.222 92 A C 2.113 179.763 177.584 0.111 0.000 1.167 92 A CA 2.686 54.774 52.037 0.085 0.000 0.649 92 A CB -0.575 18.451 19.000 0.044 0.000 0.809 92 A HN 0.510 nan 8.150 nan 0.000 0.457 93 M N -1.720 117.949 119.600 0.114 0.000 2.287 93 M HA -0.000 4.466 4.480 -0.022 0.000 0.266 93 M C 1.878 178.301 176.300 0.205 0.000 1.079 93 M CA 1.857 57.231 55.300 0.124 0.000 1.146 93 M CB -0.592 32.050 32.600 0.070 0.000 1.374 93 M HN 0.650 nan 8.290 nan 0.000 0.435 94 H N -1.285 117.849 119.070 0.107 0.000 2.421 94 H HA -0.101 4.442 4.556 -0.022 0.000 0.298 94 H C 1.878 177.332 175.328 0.211 0.000 1.087 94 H CA 1.430 57.569 56.048 0.152 0.000 1.330 94 H CB 0.334 30.173 29.762 0.128 0.000 1.388 94 H HN 0.294 nan 8.280 nan 0.000 0.526 95 V N 0.721 120.715 119.914 0.134 0.000 2.256 95 V HA -0.077 4.030 4.120 -0.022 0.000 0.240 95 V C 2.626 178.803 176.094 0.138 0.000 1.036 95 V CA 1.559 63.916 62.300 0.096 0.000 1.008 95 V CB -0.779 31.133 31.823 0.148 0.000 0.648 95 V HN 0.556 nan 8.190 nan 0.000 0.453 96 A N -1.745 121.169 122.820 0.156 0.000 2.131 96 A HA -0.231 4.076 4.320 -0.022 0.000 0.220 96 A C 1.983 179.679 177.584 0.187 0.000 1.158 96 A CA 2.154 54.282 52.037 0.151 0.000 0.665 96 A CB -0.700 18.373 19.000 0.122 0.000 0.795 96 A HN 0.820 nan 8.150 nan 0.000 0.460 97 Y N -0.362 119.991 120.300 0.087 0.000 2.190 97 Y HA 0.040 4.577 4.550 -0.022 0.000 0.290 97 Y C 2.489 178.466 175.900 0.129 0.000 1.115 97 Y CA 1.388 59.547 58.100 0.099 0.000 1.107 97 Y CB -0.243 38.279 38.460 0.104 0.000 1.033 97 Y HN 0.151 nan 8.280 nan 0.000 0.502 98 R N 0.122 120.735 120.500 0.187 0.000 2.127 98 R HA -0.173 4.154 4.340 -0.022 0.000 0.238 98 R C 2.457 178.771 176.300 0.023 0.000 1.134 98 R CA 1.553 57.694 56.100 0.068 0.000 0.975 98 R CB -0.279 30.059 30.300 0.064 0.000 0.865 98 R HN 0.337 nan 8.270 nan 0.000 0.447 99 R N -0.177 120.355 120.500 0.053 0.000 2.073 99 R HA -0.131 4.196 4.340 -0.022 0.000 0.229 99 R C 2.378 178.705 176.300 0.045 0.000 1.120 99 R CA 1.228 57.360 56.100 0.053 0.000 0.967 99 R CB -0.288 30.058 30.300 0.077 0.000 0.862 99 R HN 0.339 nan 8.270 nan 0.000 0.436 100 H N 0.353 119.401 119.070 -0.037 0.000 2.423 100 H HA -0.125 4.418 4.556 -0.022 0.000 0.297 100 H C 1.574 176.830 175.328 -0.119 0.000 1.075 100 H CA 1.879 57.891 56.048 -0.061 0.000 1.342 100 H CB 0.337 30.069 29.762 -0.050 0.000 1.395 100 H HN 0.247 nan 8.280 nan 0.000 0.530 101 E N 0.983 121.122 120.200 -0.102 0.000 2.001 101 E HA -0.101 4.236 4.350 -0.022 0.000 0.193 101 E C 2.405 178.901 176.600 -0.174 0.000 0.994 101 E CA 1.386 57.667 56.400 -0.198 0.000 0.815 101 E CB 0.017 29.540 29.700 -0.296 0.000 0.770 101 E HN 0.371 nan 8.360 nan 0.000 0.453 102 K N 0.541 120.907 120.400 -0.056 0.000 2.113 102 K HA -0.231 4.076 4.320 -0.022 0.000 0.208 102 K C 2.254 178.907 176.600 0.087 0.000 1.047 102 K CA 1.608 57.949 56.287 0.090 0.000 0.928 102 K CB -0.193 32.413 32.500 0.176 0.000 0.716 102 K HN 0.053 nan 8.250 nan 0.000 0.446 103 K N 1.211 121.601 120.400 -0.017 0.000 1.973 103 K HA -0.138 4.169 4.320 -0.022 0.000 0.210 103 K C 2.076 178.617 176.600 -0.099 0.000 1.045 103 K CA 1.261 57.528 56.287 -0.034 0.000 0.937 103 K CB -0.017 32.443 32.500 -0.066 0.000 0.721 103 K HN -0.045 nan 8.250 nan 0.000 0.438 104 R N 0.533 120.901 120.500 -0.221 0.000 2.323 104 R HA -0.003 4.324 4.340 -0.022 0.000 0.198 104 R C 1.183 177.347 176.300 -0.227 0.000 0.988 104 R CA 0.612 56.574 56.100 -0.232 0.000 1.041 104 R CB 0.253 30.346 30.300 -0.344 0.000 0.926 104 R HN 0.183 nan 8.270 nan 0.000 0.476 105 K N -1.309 118.913 120.400 -0.297 0.000 2.365 105 K HA 0.084 4.390 4.320 -0.022 0.000 0.195 105 K C 0.269 176.538 176.600 -0.552 0.000 1.079 105 K CA 0.401 56.404 56.287 -0.474 0.000 0.979 105 K CB 0.544 32.634 32.500 -0.683 0.000 0.929 105 K HN 0.053 nan 8.250 nan 0.000 0.523 106 F N 0.058 119.976 119.950 -0.054 0.000 2.654 106 F HA 0.277 4.790 4.527 -0.022 0.000 0.303 106 F C 1.420 177.195 175.800 -0.041 0.000 1.099 106 F CA -0.387 57.588 58.000 -0.041 0.000 1.270 106 F CB 0.105 39.083 39.000 -0.038 0.000 1.024 106 F HN -0.104 nan 8.300 nan 0.000 0.548 107 I N -0.416 120.187 120.570 0.055 0.000 2.867 107 I HA -0.084 4.073 4.170 -0.022 0.000 0.265 107 I C 1.836 177.958 176.117 0.008 0.000 1.162 107 I CA 1.190 62.504 61.300 0.023 0.000 1.471 107 I CB 0.124 38.116 38.000 -0.013 0.000 1.123 107 I HN 0.003 nan 8.210 nan 0.000 0.440 108 K N 0.063 120.456 120.400 -0.012 0.000 2.306 108 K HA 0.387 4.693 4.320 -0.022 0.000 0.200 108 K C 0.553 177.152 176.600 -0.001 0.000 1.083 108 K CA 0.576 56.855 56.287 -0.013 0.000 0.959 108 K CB 0.872 33.353 32.500 -0.031 0.000 0.994 108 K HN 0.405 nan 8.250 nan 0.000 0.492 126 V N 0.477 120.331 119.914 -0.099 0.000 2.951 126 V HA -0.025 4.082 4.120 -0.022 0.000 0.255 126 V C 1.768 177.821 176.094 -0.069 0.000 1.088 126 V CA 1.284 63.530 62.300 -0.089 0.000 1.109 126 V CB -0.220 31.556 31.823 -0.079 0.000 0.724 126 V HN 0.102 nan 8.190 nan 0.000 0.471 127 R N -0.640 119.826 120.500 -0.057 0.000 2.334 127 R HA 0.372 4.699 4.340 -0.022 0.000 0.212 127 R C 1.735 178.032 176.300 -0.006 0.000 0.897 127 R CA 0.322 56.413 56.100 -0.015 0.000 1.056 127 R CB -0.191 30.108 30.300 -0.002 0.000 1.046 127 R HN 0.462 nan 8.270 nan 0.000 0.513 128 I N -0.140 120.390 120.570 -0.066 0.000 2.500 128 I HA -0.095 4.062 4.170 -0.022 0.000 0.252 128 I C 1.765 177.769 176.117 -0.189 0.000 1.142 128 I CA 1.182 62.420 61.300 -0.103 0.000 1.451 128 I CB 0.224 38.129 38.000 -0.158 0.000 1.093 128 I HN 0.244 nan 8.210 nan 0.000 0.430 129 E N -0.039 120.013 120.200 -0.247 0.000 2.318 129 E HA -0.040 4.297 4.350 -0.022 0.000 0.193 129 E C 1.894 178.529 176.600 0.059 0.000 0.998 129 E CA 0.643 56.877 56.400 -0.276 0.000 0.859 129 E CB 0.187 29.680 29.700 -0.345 0.000 0.812 129 E HN 0.558 nan 8.360 nan 0.000 0.492 130 G N 0.446 109.273 108.800 0.045 0.000 2.605 130 G HA2 -0.193 3.754 3.960 -0.022 0.000 0.215 130 G HA3 -0.193 3.754 3.960 -0.022 0.000 0.215 130 G C 1.608 176.646 174.900 0.230 0.000 1.279 130 G CA 0.690 45.845 45.100 0.092 0.000 0.831 130 G HN 0.188 nan 8.290 nan 0.000 0.560 131 S N 0.053 115.877 115.700 0.207 0.000 2.359 131 S HA -0.051 4.406 4.470 -0.022 0.000 0.224 131 S C 2.195 177.031 174.600 0.394 0.000 1.035 131 S CA 0.853 59.231 58.200 0.296 0.000 1.018 131 S CB -0.257 63.076 63.200 0.222 0.000 0.876 131 S HN 0.137 nan 8.310 nan 0.000 0.448 132 L N -0.286 121.148 121.223 0.351 0.000 2.168 132 L HA 0.168 4.494 4.340 -0.022 0.000 0.203 132 L C 1.857 179.087 176.870 0.600 0.000 1.078 132 L CA 1.221 56.316 54.840 0.425 0.000 0.780 132 L CB -1.064 41.237 42.059 0.404 0.000 0.939 132 L HN 0.552 nan 8.230 nan 0.000 0.451 133 W N -1.565 119.834 121.300 0.165 0.000 2.611 133 W HA -0.244 4.403 4.660 -0.022 0.000 0.251 133 W C 2.330 179.050 176.519 0.335 0.000 1.265 133 W CA -0.028 57.419 57.345 0.170 0.000 1.295 133 W CB -0.047 29.475 29.460 0.103 0.000 1.129 133 W HN 0.375 nan 8.180 nan 0.000 0.630 134 W N 1.265 122.749 121.300 0.305 0.000 2.526 134 W HA -0.185 4.462 4.660 -0.022 0.000 0.294 134 W C 2.463 179.073 176.519 0.152 0.000 1.181 134 W CA 1.964 59.425 57.345 0.193 0.000 1.373 134 W CB -0.256 29.297 29.460 0.154 0.000 1.112 134 W HN -0.226 nan 8.180 nan 0.000 0.545 135 T N -2.263 112.411 114.554 0.199 0.000 2.867 135 T HA -0.318 4.019 4.350 -0.022 0.000 0.268 135 T C 1.594 176.287 174.700 -0.012 0.000 1.057 135 T CA 1.389 63.513 62.100 0.039 0.000 1.136 135 T CB -1.284 67.718 68.868 0.223 0.000 0.874 135 T HN 0.296 nan 8.240 nan 0.000 0.466 136 Y N 1.645 121.910 120.300 -0.058 0.000 2.224 136 Y HA -0.123 4.414 4.550 -0.022 0.000 0.289 136 Y C 2.825 178.600 175.900 -0.208 0.000 1.146 136 Y CA 1.738 59.741 58.100 -0.163 0.000 1.182 136 Y CB -0.587 37.694 38.460 -0.298 0.000 0.983 136 Y HN 0.218 nan 8.280 nan 0.000 0.524 137 T N -1.358 113.182 114.554 -0.023 0.000 2.777 137 T HA -0.156 4.180 4.350 -0.022 0.000 0.266 137 T C 2.126 176.616 174.700 -0.349 0.000 1.040 137 T CA 1.677 63.675 62.100 -0.169 0.000 1.141 137 T CB -0.389 68.346 68.868 -0.221 0.000 0.868 137 T HN 0.352 nan 8.240 nan 0.000 0.444 138 S N 0.346 115.751 115.700 -0.493 0.000 2.428 138 S HA -0.030 4.427 4.470 -0.022 0.000 0.230 138 S C 2.228 176.586 174.600 -0.404 0.000 1.014 138 S CA 1.076 58.962 58.200 -0.524 0.000 0.957 138 S CB -0.359 62.447 63.200 -0.657 0.000 0.784 138 S HN 0.595 nan 8.310 nan 0.000 0.499 139 S N 1.923 117.445 115.700 -0.296 0.000 2.343 139 S HA -0.069 4.388 4.470 -0.022 0.000 0.219 139 S C 1.801 176.271 174.600 -0.217 0.000 1.033 139 S CA 1.219 59.302 58.200 -0.195 0.000 1.014 139 S CB -0.576 62.459 63.200 -0.274 0.000 0.915 139 S HN 0.514 nan 8.310 nan 0.000 0.435 140 I N 0.585 120.954 120.570 -0.335 0.000 2.236 140 I HA -0.186 3.971 4.170 -0.022 0.000 0.249 140 I C 2.229 178.258 176.117 -0.147 0.000 1.102 140 I CA 1.782 62.924 61.300 -0.262 0.000 1.365 140 I CB -0.451 37.392 38.000 -0.261 0.000 1.051 140 I HN 0.404 nan 8.210 nan 0.000 0.420 141 F N 1.131 120.904 119.950 -0.294 0.000 2.113 141 F HA -0.250 4.264 4.527 -0.022 0.000 0.297 141 F C 2.145 177.811 175.800 -0.224 0.000 1.103 141 F CA 1.543 59.373 58.000 -0.283 0.000 1.248 141 F CB -0.394 38.372 39.000 -0.390 0.000 0.999 141 F HN -0.113 nan 8.300 nan 0.000 0.475 142 F N 1.496 121.235 119.950 -0.353 0.000 2.095 142 F HA -0.166 4.348 4.527 -0.022 0.000 0.298 142 F C 2.494 177.917 175.800 -0.627 0.000 1.104 142 F CA 1.678 59.314 58.000 -0.606 0.000 1.232 142 F CB -1.268 37.465 39.000 -0.445 0.000 0.987 142 F HN -0.043 nan 8.300 nan 0.000 0.475 143 R N -0.063 120.344 120.500 -0.155 0.000 2.094 143 R HA -0.174 4.153 4.340 -0.022 0.000 0.239 143 R C 1.896 178.115 176.300 -0.134 0.000 1.137 143 R CA 2.100 58.141 56.100 -0.097 0.000 0.943 143 R CB -1.263 28.989 30.300 -0.080 0.000 0.850 143 R HN 0.215 nan 8.270 nan 0.000 0.433 144 V N 0.621 120.416 119.914 -0.199 0.000 2.970 144 V HA -0.088 4.019 4.120 -0.022 0.000 0.260 144 V C 2.117 178.050 176.094 -0.269 0.000 1.100 144 V CA 1.075 63.261 62.300 -0.189 0.000 1.122 144 V CB -0.581 31.142 31.823 -0.167 0.000 0.721 144 V HN 0.285 nan 8.190 nan 0.000 0.483 145 I N -0.764 119.540 120.570 -0.444 0.000 2.353 145 I HA -0.137 4.019 4.170 -0.022 0.000 0.248 145 I C 2.201 178.184 176.117 -0.225 0.000 1.119 145 I CA 1.616 62.642 61.300 -0.457 0.000 1.417 145 I CB 0.052 37.650 38.000 -0.670 0.000 1.078 145 I HN 0.216 nan 8.210 nan 0.000 0.421 146 F N 0.290 120.101 119.950 -0.231 0.000 2.123 146 F HA -0.130 4.385 4.527 -0.021 0.000 0.289 146 F C 2.518 178.104 175.800 -0.357 0.000 1.099 146 F CA 0.162 57.947 58.000 -0.359 0.000 1.234 146 F CB -0.343 38.470 39.000 -0.312 0.000 1.034 146 F HN -0.104 nan 8.300 nan 0.000 0.479 147 E N 0.547 120.751 120.200 0.006 0.000 2.253 147 E HA -0.263 4.074 4.350 -0.022 0.000 0.202 147 E C 1.876 178.501 176.600 0.043 0.000 1.014 147 E CA 1.300 57.713 56.400 0.021 0.000 0.823 147 E CB -0.209 29.506 29.700 0.025 0.000 0.736 147 E HN 0.405 nan 8.360 nan 0.000 0.478 148 A N -0.302 122.523 122.820 0.008 0.000 2.167 148 A HA 0.376 4.683 4.320 -0.022 0.000 0.208 148 A C 2.166 179.805 177.584 0.093 0.000 1.198 148 A CA 0.748 52.807 52.037 0.037 0.000 0.863 148 A CB 0.190 19.174 19.000 -0.027 0.000 0.904 148 A HN 0.201 nan 8.150 nan 0.000 0.484 149 A N -0.402 122.457 122.820 0.065 0.000 1.930 149 A HA 0.090 4.397 4.320 -0.022 0.000 0.217 149 A C 1.804 179.634 177.584 0.410 0.000 1.175 149 A CA 1.440 53.569 52.037 0.153 0.000 0.627 149 A CB -0.545 18.517 19.000 0.104 0.000 0.815 149 A HN 0.400 nan 8.150 nan 0.000 0.443 150 F N -1.357 118.656 119.950 0.106 0.000 2.188 150 F HA 0.057 4.571 4.527 -0.021 0.000 0.289 150 F C 2.214 178.133 175.800 0.199 0.000 1.082 150 F CA 0.875 58.933 58.000 0.097 0.000 1.282 150 F CB -1.332 37.715 39.000 0.077 0.000 1.060 150 F HN 0.275 nan 8.300 nan 0.000 0.493 151 M N -0.035 119.809 119.600 0.406 0.000 2.195 151 M HA -0.334 4.132 4.480 -0.022 0.000 0.254 151 M C 1.999 178.476 176.300 0.295 0.000 1.083 151 M CA 1.820 57.299 55.300 0.298 0.000 1.069 151 M CB -1.093 31.610 32.600 0.171 0.000 1.364 151 M HN 0.238 nan 8.290 nan 0.000 0.403 152 Y N -0.409 119.987 120.300 0.160 0.000 2.092 152 Y HA -0.150 4.388 4.550 -0.022 0.000 0.282 152 Y C 2.117 178.098 175.900 0.135 0.000 1.126 152 Y CA 2.245 60.418 58.100 0.122 0.000 1.111 152 Y CB -0.892 37.617 38.460 0.081 0.000 0.987 152 Y HN 0.040 nan 8.280 nan 0.000 0.489 153 V N 0.168 120.142 119.914 0.099 0.000 2.231 153 V HA -0.382 3.725 4.120 -0.022 0.000 0.248 153 V C 2.260 178.272 176.094 -0.137 0.000 1.054 153 V CA 2.356 64.583 62.300 -0.122 0.000 1.015 153 V CB -1.066 30.670 31.823 -0.145 0.000 0.638 153 V HN 0.485 nan 8.190 nan 0.000 0.444 154 F N -1.885 117.982 119.950 -0.138 0.000 2.380 154 F HA -0.265 4.249 4.527 -0.022 0.000 0.299 154 F C 1.949 177.731 175.800 -0.028 0.000 1.064 154 F CA 1.725 59.610 58.000 -0.192 0.000 1.432 154 F CB -0.053 38.779 39.000 -0.280 0.000 1.089 154 F HN 0.214 nan 8.300 nan 0.000 0.562 155 Y N -2.643 117.677 120.300 0.033 0.000 2.526 155 Y HA 0.091 4.629 4.550 -0.021 0.000 0.265 155 Y C 1.720 177.556 175.900 -0.106 0.000 1.092 155 Y CA 0.319 58.429 58.100 0.017 0.000 1.277 155 Y CB 0.162 38.639 38.460 0.028 0.000 1.228 155 Y HN -0.243 nan 8.280 nan 0.000 0.507 156 V N -0.635 119.188 119.914 -0.151 0.000 2.575 156 V HA -0.180 3.927 4.120 -0.022 0.000 0.242 156 V C 2.073 178.001 176.094 -0.278 0.000 1.045 156 V CA 1.525 63.656 62.300 -0.282 0.000 1.065 156 V CB -0.240 31.233 31.823 -0.582 0.000 0.717 156 V HN 0.347 nan 8.190 nan 0.000 0.467 157 M N -0.136 119.269 119.600 -0.325 0.000 2.159 157 M HA -0.107 4.359 4.480 -0.022 0.000 0.263 157 M C 0.766 176.703 176.300 -0.605 0.000 1.063 157 M CA 1.969 56.980 55.300 -0.482 0.000 1.110 157 M CB -0.186 32.067 32.600 -0.578 0.000 1.374 157 M HN 0.355 nan 8.290 nan 0.000 0.411 158 Y N 1.565 121.682 120.300 -0.306 0.000 2.793 158 Y HA 0.210 4.746 4.550 -0.023 0.000 0.374 158 Y C -0.249 175.522 175.900 -0.215 0.000 1.135 158 Y CA -1.077 56.859 58.100 -0.274 0.000 1.451 158 Y CB -0.374 37.930 38.460 -0.260 0.000 1.541 158 Y HN 0.196 nan 8.280 nan 0.000 0.546 159 D N 1.576 121.887 120.400 -0.148 0.000 2.755 159 D HA -0.189 4.438 4.640 -0.022 0.000 0.227 159 D C 0.956 177.199 176.300 -0.094 0.000 1.211 159 D CA 1.910 55.837 54.000 -0.122 0.000 0.663 159 D CB -0.679 40.052 40.800 -0.116 0.000 0.983 159 D HN 0.898 nan 8.370 nan 0.000 0.407 160 G N 0.267 109.007 108.800 -0.100 0.000 2.545 160 G HA2 -0.220 3.727 3.960 -0.022 0.000 0.216 160 G HA3 -0.220 3.727 3.960 -0.022 0.000 0.216 160 G C 0.354 175.137 174.900 -0.194 0.000 1.314 160 G CA 0.018 45.060 45.100 -0.097 0.000 0.906 160 G HN 0.549 nan 8.290 nan 0.000 0.563 161 F N 0.835 120.602 119.950 -0.304 0.000 2.695 161 F HA 0.678 5.192 4.527 -0.021 0.000 0.303 161 F C 1.060 176.792 175.800 -0.114 0.000 1.091 161 F CA 0.797 58.538 58.000 -0.432 0.000 1.300 161 F CB 0.010 38.729 39.000 -0.469 0.000 1.071 161 F HN 1.161 nan 8.300 nan 0.000 0.578 162 S N 1.253 116.678 115.700 -0.459 0.000 3.144 162 S HA 0.738 5.195 4.470 -0.022 0.000 0.325 162 S C -0.682 173.847 174.600 -0.119 0.000 1.161 162 S CA -0.752 57.295 58.200 -0.255 0.000 0.920 162 S CB 1.614 64.561 63.200 -0.421 0.000 1.340 162 S HN 0.372 nan 8.310 nan 0.000 0.681 163 M N 0.234 119.792 119.600 -0.070 0.000 2.457 163 M HA 0.619 5.086 4.480 -0.022 0.000 0.300 163 M C -1.231 175.063 176.300 -0.010 0.000 1.141 163 M CA -0.672 54.621 55.300 -0.011 0.000 0.901 163 M CB 1.859 34.477 32.600 0.029 0.000 1.687 163 M HN 0.665 nan 8.290 nan 0.000 0.449 164 Q N 1.375 121.185 119.800 0.017 0.000 2.396 164 Q HA 0.390 4.717 4.340 -0.022 0.000 0.221 164 Q C 0.562 176.572 176.000 0.016 0.000 1.025 164 Q CA -0.510 55.293 55.803 -0.000 0.000 0.946 164 Q CB 1.226 29.961 28.738 -0.006 0.000 1.224 164 Q HN 0.699 nan 8.270 nan 0.000 0.539 165 R N -0.291 120.210 120.500 0.001 0.000 2.073 165 R HA 0.002 4.329 4.340 -0.022 0.000 0.229 165 R C 0.528 176.815 176.300 -0.022 0.000 1.120 165 R CA 0.895 57.013 56.100 0.030 0.000 0.967 165 R CB -0.158 30.180 30.300 0.064 0.000 0.862 165 R HN 0.586 nan 8.270 nan 0.000 0.436 166 L N -2.324 118.781 121.223 -0.195 0.000 2.354 166 L HA 0.702 5.029 4.340 -0.022 0.000 0.264 166 L C -0.855 175.812 176.870 -0.337 0.000 1.008 166 L CA -0.849 53.647 54.840 -0.573 0.000 0.819 166 L CB 2.162 43.519 42.059 -1.169 0.000 1.339 166 L HN -0.323 nan 8.230 nan 0.000 0.420 167 V N 2.101 121.798 119.914 -0.362 0.000 2.769 167 V HA 0.539 4.646 4.120 -0.022 0.000 0.312 167 V C -0.542 175.363 176.094 -0.314 0.000 1.061 167 V CA -0.678 61.482 62.300 -0.234 0.000 0.931 167 V CB 2.222 33.939 31.823 -0.177 0.000 1.010 167 V HN 0.853 nan 8.190 nan 0.000 0.433 168 K N 4.038 124.325 120.400 -0.189 0.000 2.266 168 K HA 0.422 4.729 4.320 -0.022 0.000 0.274 168 K C -0.735 175.791 176.600 -0.123 0.000 1.090 168 K CA 0.062 56.262 56.287 -0.145 0.000 0.925 168 K CB 0.656 33.118 32.500 -0.064 0.000 1.225 168 K HN 0.720 nan 8.250 nan 0.000 0.458 169 c N 3.681 122.165 118.600 -0.194 0.000 2.295 169 c HA 0.361 4.918 4.570 -0.022 0.000 0.331 169 c C 0.890 174.983 174.090 0.006 0.000 1.280 169 c CA -0.725 55.504 56.329 -0.167 0.000 1.746 169 c CB -0.306 42.026 42.510 -0.297 0.000 2.328 169 c HN 0.968 nan 8.230 nan 0.000 0.521 170 N N 3.558 122.341 118.700 0.137 0.000 2.295 170 N HA 0.153 4.880 4.740 -0.022 0.000 0.221 170 N C 0.647 176.219 175.510 0.104 0.000 1.129 170 N CA -0.104 53.012 53.050 0.111 0.000 0.836 170 N CB 0.232 38.798 38.487 0.131 0.000 1.040 170 N HN 0.920 nan 8.380 nan 0.000 0.494 171 A N 0.802 123.692 122.820 0.117 0.000 2.587 171 A HA -0.160 4.147 4.320 -0.022 0.000 0.233 171 A C 1.060 178.686 177.584 0.069 0.000 1.049 171 A CA -0.124 51.963 52.037 0.084 0.000 0.754 171 A CB -0.119 18.946 19.000 0.109 0.000 0.977 171 A HN 0.656 nan 8.150 nan 0.000 0.509 172 W N 4.274 125.541 121.300 -0.056 0.000 2.287 172 W HA -0.219 4.431 4.660 -0.017 0.000 0.341 172 W C -1.292 175.216 176.519 -0.017 0.000 1.361 172 W CA 3.018 60.339 57.345 -0.041 0.000 1.241 172 W CB -1.491 27.943 29.460 -0.043 0.000 1.120 172 W HN 0.550 nan 8.180 nan 0.000 0.468 173 P HA 0.130 nan 4.420 nan 0.000 0.255 173 P C -0.182 176.716 177.300 -0.670 0.000 1.357 173 P CA 0.058 62.204 63.100 -1.591 0.000 0.839 173 P CB -0.949 29.697 31.700 -1.757 0.000 1.356 174 c N 1.541 119.917 118.600 -0.373 0.000 2.605 174 c HA 0.332 4.888 4.570 -0.022 0.000 0.404 174 c C -2.061 171.928 174.090 -0.168 0.000 1.284 174 c CA -1.470 54.733 56.329 -0.211 0.000 2.199 174 c CB -0.121 42.317 42.510 -0.121 0.000 2.647 174 c HN 0.194 nan 8.230 nan 0.000 0.604 175 P HA 0.173 nan 4.420 nan 0.000 0.275 175 P C 0.083 177.354 177.300 -0.048 0.000 1.276 175 P CA 0.697 63.751 63.100 -0.077 0.000 0.782 175 P CB 0.129 31.790 31.700 -0.066 0.000 0.851 176 N N 1.075 119.759 118.700 -0.027 0.000 1.175 176 N HA -0.183 4.544 4.740 -0.022 0.000 0.114 176 N C -0.278 175.224 175.510 -0.012 0.000 0.804 176 N CA 0.996 54.042 53.050 -0.008 0.000 0.858 176 N CB -1.957 36.526 38.487 -0.007 0.000 1.032 176 N HN 0.287 nan 8.380 nan 0.000 0.617 177 T N 1.698 116.246 114.554 -0.010 0.000 2.733 177 T HA 0.565 4.902 4.350 -0.022 0.000 0.294 177 T C 0.316 174.996 174.700 -0.033 0.000 0.956 177 T CA -0.580 61.512 62.100 -0.014 0.000 0.987 177 T CB 0.734 69.600 68.868 -0.003 0.000 0.920 177 T HN 0.543 nan 8.240 nan 0.000 0.470 178 V N 0.895 120.778 119.914 -0.051 0.000 2.881 178 V HA 0.743 4.850 4.120 -0.022 0.000 0.316 178 V C -0.570 175.464 176.094 -0.100 0.000 1.070 178 V CA -1.067 61.192 62.300 -0.068 0.000 0.976 178 V CB 1.853 33.630 31.823 -0.077 0.000 1.038 178 V HN 0.541 nan 8.190 nan 0.000 0.446 179 D N 0.974 121.318 120.400 -0.094 0.000 2.294 179 D HA 0.764 5.390 4.640 -0.022 0.000 0.250 179 D C -0.460 175.719 176.300 -0.202 0.000 1.058 179 D CA 0.084 53.988 54.000 -0.160 0.000 0.950 179 D CB 1.431 42.199 40.800 -0.055 0.000 1.158 179 D HN 0.992 nan 8.370 nan 0.000 0.453 180 c N 0.382 118.741 118.600 -0.402 0.000 3.241 180 c HA 0.639 5.196 4.570 -0.022 0.000 0.312 180 c C -1.283 172.426 174.090 -0.634 0.000 1.350 180 c CA -0.853 55.203 56.329 -0.454 0.000 1.415 180 c CB 0.836 42.908 42.510 -0.731 0.000 1.770 180 c HN 0.473 nan 8.230 nan 0.000 0.466 181 F N 0.510 120.151 119.950 -0.514 0.000 2.578 181 F HA 0.669 5.183 4.527 -0.020 0.000 0.311 181 F C 0.203 175.898 175.800 -0.174 0.000 1.094 181 F CA -0.699 57.146 58.000 -0.258 0.000 0.923 181 F CB 1.302 40.191 39.000 -0.184 0.000 1.230 181 F HN 0.341 nan 8.300 nan 0.000 0.450 182 V N 0.445 120.461 119.914 0.171 0.000 3.369 182 V HA 0.621 4.728 4.120 -0.022 0.000 0.309 182 V C -0.015 176.154 176.094 0.126 0.000 1.069 182 V CA -0.942 61.507 62.300 0.248 0.000 1.042 182 V CB 1.625 33.592 31.823 0.239 0.000 1.192 182 V HN 0.786 nan 8.190 nan 0.000 0.447 183 S N 1.535 117.273 115.700 0.064 0.000 2.451 183 S HA 0.422 4.879 4.470 -0.022 0.000 0.301 183 S C 0.406 174.943 174.600 -0.105 0.000 1.116 183 S CA -0.708 57.477 58.200 -0.025 0.000 1.093 183 S CB 0.735 63.907 63.200 -0.048 0.000 1.017 183 S HN 0.898 nan 8.310 nan 0.000 0.482 184 R N 0.265 120.703 120.500 -0.102 0.000 3.266 184 R HA -0.132 4.195 4.340 -0.022 0.000 0.245 184 R C -2.298 173.909 176.300 -0.156 0.000 0.941 184 R CA 0.598 56.613 56.100 -0.142 0.000 0.638 184 R CB -2.851 27.325 30.300 -0.208 0.000 1.019 184 R HN 0.513 nan 8.270 nan 0.000 0.462 185 P HA -0.199 nan 4.420 nan 0.000 0.223 185 P C 1.684 178.947 177.300 -0.062 0.000 1.144 185 P CA 1.975 65.037 63.100 -0.062 0.000 0.783 185 P CB 0.077 31.780 31.700 0.005 0.000 0.771 186 T N -2.737 111.780 114.554 -0.062 0.000 2.735 186 T HA -0.135 4.202 4.350 -0.022 0.000 0.256 186 T C 1.850 176.509 174.700 -0.068 0.000 1.042 186 T CA 1.008 63.084 62.100 -0.041 0.000 1.147 186 T CB -1.080 67.774 68.868 -0.022 0.000 0.865 186 T HN 0.095 nan 8.240 nan 0.000 0.421 187 E N 1.169 121.283 120.200 -0.143 0.000 2.130 187 E HA -0.222 4.115 4.350 -0.022 0.000 0.196 187 E C 2.265 178.691 176.600 -0.290 0.000 0.998 187 E CA 1.249 57.499 56.400 -0.250 0.000 0.806 187 E CB -0.112 29.383 29.700 -0.343 0.000 0.738 187 E HN 0.562 nan 8.360 nan 0.000 0.459 188 K N -0.630 119.605 120.400 -0.275 0.000 2.097 188 K HA -0.082 4.224 4.320 -0.022 0.000 0.205 188 K C 2.217 178.897 176.600 0.134 0.000 1.050 188 K CA 1.569 57.715 56.287 -0.235 0.000 0.938 188 K CB -0.029 32.184 32.500 -0.479 0.000 0.718 188 K HN 0.106 nan 8.250 nan 0.000 0.442 189 T N 0.928 115.538 114.554 0.094 0.000 2.735 189 T HA -0.087 4.250 4.350 -0.022 0.000 0.256 189 T C 1.948 176.793 174.700 0.242 0.000 1.042 189 T CA 0.960 63.171 62.100 0.186 0.000 1.147 189 T CB -0.197 68.728 68.868 0.095 0.000 0.865 189 T HN -0.102 nan 8.240 nan 0.000 0.421 190 V N 1.167 121.186 119.914 0.174 0.000 2.251 190 V HA -0.300 3.807 4.120 -0.022 0.000 0.259 190 V C 2.028 178.280 176.094 0.263 0.000 1.078 190 V CA 2.074 64.486 62.300 0.186 0.000 1.072 190 V CB -0.753 31.133 31.823 0.105 0.000 0.681 190 V HN 0.558 nan 8.190 nan 0.000 0.454 191 F N -0.535 119.398 119.950 -0.030 0.000 2.661 191 F HA -0.094 4.420 4.527 -0.020 0.000 0.298 191 F C 2.300 178.167 175.800 0.111 0.000 1.137 191 F CA 0.860 58.845 58.000 -0.026 0.000 1.454 191 F CB -0.187 38.841 39.000 0.046 0.000 1.103 191 F HN 0.203 nan 8.300 nan 0.000 0.577 192 T N -0.865 113.969 114.554 0.467 0.000 2.978 192 T HA -0.071 4.266 4.350 -0.022 0.000 0.262 192 T C 2.131 177.056 174.700 0.376 0.000 1.063 192 T CA 0.475 62.903 62.100 0.546 0.000 1.140 192 T CB -0.272 68.956 68.868 0.599 0.000 0.886 192 T HN -0.009 nan 8.240 nan 0.000 0.470 193 V N 1.348 121.475 119.914 0.355 0.000 2.214 193 V HA -0.162 3.944 4.120 -0.022 0.000 0.244 193 V C 2.174 178.438 176.094 0.283 0.000 1.045 193 V CA 1.811 64.318 62.300 0.345 0.000 0.993 193 V CB -0.722 31.340 31.823 0.398 0.000 0.633 193 V HN 0.312 nan 8.190 nan 0.000 0.449 194 F N -0.585 119.347 119.950 -0.031 0.000 2.045 194 F HA -0.287 4.228 4.527 -0.021 0.000 0.297 194 F C 2.524 178.193 175.800 -0.219 0.000 1.114 194 F CA 1.854 59.783 58.000 -0.119 0.000 1.207 194 F CB -0.990 37.889 39.000 -0.202 0.000 0.964 194 F HN 0.103 nan 8.300 nan 0.000 0.486 195 M N -1.459 118.004 119.600 -0.229 0.000 2.358 195 M HA -0.149 4.318 4.480 -0.022 0.000 0.264 195 M C 2.184 178.156 176.300 -0.546 0.000 1.064 195 M CA 1.231 56.089 55.300 -0.736 0.000 1.093 195 M CB -0.979 30.504 32.600 -1.862 0.000 1.401 195 M HN 0.191 nan 8.290 nan 0.000 0.440 196 I N 0.234 120.727 120.570 -0.128 0.000 2.852 196 I HA 0.020 4.177 4.170 -0.022 0.000 0.264 196 I C 2.343 178.486 176.117 0.042 0.000 1.179 196 I CA 0.582 61.953 61.300 0.118 0.000 1.480 196 I CB -0.338 37.856 38.000 0.323 0.000 1.111 196 I HN 0.107 nan 8.210 nan 0.000 0.441 197 A N -0.303 122.516 122.820 -0.002 0.000 1.841 197 A HA -0.124 4.183 4.320 -0.022 0.000 0.214 197 A C 2.293 179.820 177.584 -0.096 0.000 1.195 197 A CA 1.870 53.874 52.037 -0.056 0.000 0.611 197 A CB -1.185 17.749 19.000 -0.109 0.000 0.835 197 A HN 0.182 nan 8.150 nan 0.000 0.443 198 V N 0.075 119.912 119.914 -0.128 0.000 2.688 198 V HA -0.184 3.922 4.120 -0.022 0.000 0.256 198 V C 2.666 178.709 176.094 -0.085 0.000 1.084 198 V CA 2.146 64.363 62.300 -0.138 0.000 1.103 198 V CB -0.485 31.272 31.823 -0.111 0.000 0.688 198 V HN 0.621 nan 8.190 nan 0.000 0.480 199 S N -0.283 115.383 115.700 -0.056 0.000 2.461 199 S HA -0.013 4.444 4.470 -0.022 0.000 0.228 199 S C 1.928 176.533 174.600 0.007 0.000 1.005 199 S CA 1.164 59.369 58.200 0.008 0.000 0.942 199 S CB -0.062 63.193 63.200 0.092 0.000 0.776 199 S HN 0.667 nan 8.310 nan 0.000 0.514 200 G N 1.212 110.000 108.800 -0.019 0.000 2.447 200 G HA2 0.033 3.980 3.960 -0.022 0.000 0.211 200 G HA3 0.033 3.980 3.960 -0.022 0.000 0.211 200 G C 1.323 176.203 174.900 -0.034 0.000 1.184 200 G CA 0.363 45.446 45.100 -0.029 0.000 0.813 200 G HN 0.490 nan 8.290 nan 0.000 0.540 201 I N 0.690 121.229 120.570 -0.052 0.000 2.087 201 I HA -0.283 3.874 4.170 -0.022 0.000 0.240 201 I C 2.590 178.693 176.117 -0.024 0.000 1.054 201 I CA 0.960 62.231 61.300 -0.049 0.000 1.311 201 I CB -0.293 37.643 38.000 -0.106 0.000 1.024 201 I HN 0.155 nan 8.210 nan 0.000 0.402 202 C N 0.468 119.750 119.300 -0.030 0.000 2.443 202 C HA -0.067 4.380 4.460 -0.022 0.000 0.290 202 C C 2.595 177.589 174.990 0.007 0.000 1.476 202 C CA 0.492 59.511 59.018 0.002 0.000 1.772 202 C CB -1.351 26.399 27.740 0.016 0.000 1.714 202 C HN 0.423 nan 8.230 nan 0.000 0.562 203 I N -0.226 120.340 120.570 -0.006 0.000 2.339 203 I HA -0.128 4.029 4.170 -0.022 0.000 0.245 203 I C 2.313 178.418 176.117 -0.021 0.000 1.096 203 I CA 1.289 62.580 61.300 -0.016 0.000 1.408 203 I CB -0.221 37.767 38.000 -0.019 0.000 1.092 203 I HN 0.254 nan 8.210 nan 0.000 0.423 204 L N 0.237 121.451 121.223 -0.015 0.000 2.017 204 L HA -0.235 4.092 4.340 -0.022 0.000 0.208 204 L C 2.552 179.412 176.870 -0.017 0.000 1.073 204 L CA 1.381 56.213 54.840 -0.014 0.000 0.745 204 L CB -0.675 41.381 42.059 -0.006 0.000 0.894 204 L HN 0.277 nan 8.230 nan 0.000 0.432 205 L N -0.320 120.906 121.223 0.005 0.000 2.042 205 L HA -0.254 4.073 4.340 -0.022 0.000 0.210 205 L C 2.430 179.283 176.870 -0.029 0.000 1.076 205 L CA 1.328 56.170 54.840 0.004 0.000 0.749 205 L CB -0.883 41.219 42.059 0.072 0.000 0.893 205 L HN 0.421 nan 8.230 nan 0.000 0.432 206 N N -0.132 118.553 118.700 -0.025 0.000 2.120 206 N HA -0.161 4.566 4.740 -0.022 0.000 0.188 206 N C 1.770 177.247 175.510 -0.056 0.000 1.024 206 N CA 1.104 54.125 53.050 -0.049 0.000 0.852 206 N CB -0.247 38.210 38.487 -0.050 0.000 1.003 206 N HN 0.131 nan 8.380 nan 0.000 0.424 207 V N 0.501 120.388 119.914 -0.045 0.000 2.719 207 V HA -0.097 4.010 4.120 -0.022 0.000 0.252 207 V C 2.027 178.104 176.094 -0.029 0.000 1.065 207 V CA 1.406 63.686 62.300 -0.033 0.000 1.086 207 V CB -0.426 31.381 31.823 -0.027 0.000 0.700 207 V HN 0.274 nan 8.190 nan 0.000 0.467 208 T N -0.344 114.174 114.554 -0.060 0.000 2.821 208 T HA -0.147 4.190 4.350 -0.022 0.000 0.267 208 T C 1.721 176.324 174.700 -0.160 0.000 1.046 208 T CA 1.687 63.717 62.100 -0.115 0.000 1.139 208 T CB -0.039 68.716 68.868 -0.189 0.000 0.871 208 T HN 0.444 nan 8.240 nan 0.000 0.454 209 E N 0.492 120.618 120.200 -0.123 0.000 2.208 209 E HA 0.061 4.398 4.350 -0.022 0.000 0.193 209 E C 1.740 178.357 176.600 0.028 0.000 0.988 209 E CA 0.267 56.634 56.400 -0.056 0.000 0.828 209 E CB -0.204 29.479 29.700 -0.028 0.000 0.763 209 E HN 0.245 nan 8.360 nan 0.000 0.478 210 L N -0.501 120.725 121.223 0.004 0.000 2.313 210 L HA -0.035 4.292 4.340 -0.022 0.000 0.214 210 L C 2.023 178.922 176.870 0.049 0.000 1.119 210 L CA 0.963 55.815 54.840 0.019 0.000 0.809 210 L CB -0.272 41.792 42.059 0.008 0.000 0.933 210 L HN 0.272 nan 8.230 nan 0.000 0.449 211 C N -1.550 117.795 119.300 0.075 0.000 2.486 211 C HA -0.132 4.314 4.460 -0.022 0.000 0.279 211 C C 2.634 177.757 174.990 0.222 0.000 1.302 211 C CA 0.210 59.302 59.018 0.123 0.000 1.720 211 C CB -0.760 27.058 27.740 0.129 0.000 2.030 211 C HN 0.592 nan 8.230 nan 0.000 0.490 212 Y N 1.027 121.337 120.300 0.016 0.000 2.421 212 Y HA 0.076 4.613 4.550 -0.022 0.000 0.292 212 Y C 2.098 178.026 175.900 0.046 0.000 1.136 212 Y CA 1.186 59.305 58.100 0.031 0.000 1.255 212 Y CB -0.496 37.987 38.460 0.038 0.000 0.991 212 Y HN 0.319 nan 8.280 nan 0.000 0.552 213 L N -1.318 120.022 121.223 0.196 0.000 2.592 213 L HA 0.021 4.348 4.340 -0.022 0.000 0.227 213 L C 1.534 178.435 176.870 0.051 0.000 1.127 213 L CA 0.246 55.169 54.840 0.139 0.000 0.884 213 L CB -0.046 42.096 42.059 0.139 0.000 1.065 213 L HN 0.147 nan 8.230 nan 0.000 0.457 214 L N -1.162 120.074 121.223 0.021 0.000 2.556 214 L HA 0.100 4.426 4.340 -0.022 0.000 0.226 214 L C 2.033 178.883 176.870 -0.032 0.000 1.089 214 L CA 0.268 55.067 54.840 -0.068 0.000 0.864 214 L CB 0.295 42.322 42.059 -0.054 0.000 1.067 214 L HN 0.194 nan 8.230 nan 0.000 0.477 215 I N 0.336 120.915 120.570 0.015 0.000 2.206 215 I HA -0.219 3.938 4.170 -0.022 0.000 0.239 215 I C 2.425 178.563 176.117 0.035 0.000 1.078 215 I CA 1.267 62.569 61.300 0.003 0.000 1.367 215 I CB -0.140 37.822 38.000 -0.065 0.000 1.078 215 I HN 0.252 nan 8.210 nan 0.000 0.413 216 R N -0.396 120.131 120.500 0.045 0.000 2.317 216 R HA 0.041 4.368 4.340 -0.022 0.000 0.208 216 R C -0.124 176.294 176.300 0.197 0.000 0.914 216 R CA -0.289 55.863 56.100 0.087 0.000 1.060 216 R CB -0.361 29.969 30.300 0.050 0.000 1.015 216 R HN 0.182 nan 8.270 nan 0.000 0.498 217 Y N 0.000 120.335 120.300 0.059 0.000 2.660 217 Y HA 0.000 4.537 4.550 -0.022 0.000 0.201 217 Y CA 0.000 58.147 58.100 0.079 0.000 1.940 217 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 217 Y HN 0.000 nan 8.280 nan 0.000 0.758