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 1haz_1_B DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.120 176.094 0.044 0.000 1.182 16 V CA 0.000 62.324 62.300 0.040 0.000 1.235 16 V CB 0.000 31.833 31.823 0.016 0.000 1.184 17 V N 3.124 123.067 119.914 0.049 0.000 2.481 17 V HA 0.741 4.861 4.120 -0.001 0.000 0.286 17 V C 1.273 177.396 176.094 0.050 0.000 1.042 17 V CA 0.801 63.129 62.300 0.047 0.000 0.928 17 V CB 1.262 33.111 31.823 0.045 0.000 0.986 17 V HN 1.641 nan 8.190 nan 0.000 0.462 18 G N 3.440 112.269 108.800 0.048 0.000 2.221 18 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.265 18 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.265 18 G C 0.424 175.365 174.900 0.068 0.000 1.041 18 G CA 0.149 45.282 45.100 0.054 0.000 0.807 18 G HN 1.322 nan 8.290 nan 0.000 0.502 19 G N -1.234 107.605 108.800 0.064 0.000 2.557 19 G HA2 0.925 4.885 3.960 -0.001 0.000 0.302 19 G HA3 0.925 4.885 3.960 -0.001 0.000 0.302 19 G C 0.146 175.091 174.900 0.076 0.000 1.311 19 G CA 0.467 45.615 45.100 0.080 0.000 1.030 19 G HN 1.331 nan 8.290 nan 0.000 0.509 20 T N -2.605 112.003 114.554 0.089 0.000 2.916 20 T HA 0.553 4.902 4.350 -0.001 0.000 0.292 20 T C -0.482 174.256 174.700 0.064 0.000 1.055 20 T CA -0.720 61.427 62.100 0.078 0.000 1.009 20 T CB 2.296 71.222 68.868 0.096 0.000 1.118 20 T HN 0.557 nan 8.240 nan 0.000 0.497 21 E N 0.803 121.036 120.200 0.054 0.000 2.366 21 E HA 0.454 4.804 4.350 -0.001 0.000 0.266 21 E C 0.190 176.841 176.600 0.086 0.000 1.015 21 E CA -0.664 55.767 56.400 0.052 0.000 0.906 21 E CB 0.465 30.201 29.700 0.060 0.000 0.979 21 E HN 0.855 nan 8.360 nan 0.000 0.443 22 A N 4.445 127.331 122.820 0.110 0.000 2.351 22 A HA 0.084 4.403 4.320 -0.001 0.000 0.257 22 A C 0.091 177.779 177.584 0.173 0.000 1.087 22 A CA -0.361 51.775 52.037 0.164 0.000 0.798 22 A CB 0.708 19.872 19.000 0.273 0.000 1.033 22 A HN 0.813 nan 8.150 nan 0.000 0.488 23 Q N 0.498 120.309 119.800 0.018 0.000 2.373 23 Q HA 0.131 4.471 4.340 -0.001 0.000 0.255 23 Q C 1.209 177.151 176.000 -0.096 0.000 0.980 23 Q CA -0.273 55.495 55.803 -0.059 0.000 0.882 23 Q CB 0.558 29.205 28.738 -0.152 0.000 1.249 23 Q HN 0.807 nan 8.270 nan 0.000 0.438 24 R N 2.115 122.467 120.500 -0.247 0.000 2.133 24 R HA -0.215 4.125 4.340 -0.001 0.000 0.247 24 R C 0.672 176.950 176.300 -0.036 0.000 1.151 24 R CA 2.179 58.070 56.100 -0.349 0.000 0.971 24 R CB -0.004 30.118 30.300 -0.296 0.000 0.866 24 R HN 0.756 nan 8.270 nan 0.000 0.447 25 N N -1.061 117.573 118.700 -0.110 0.000 2.282 25 N HA 0.053 4.793 4.740 -0.001 0.000 0.240 25 N C 0.115 175.439 175.510 -0.311 0.000 1.182 25 N CA -0.127 52.811 53.050 -0.186 0.000 0.874 25 N CB 0.884 39.181 38.487 -0.316 0.000 1.126 25 N HN -0.047 nan 8.380 nan 0.000 0.516 26 S N -0.361 115.086 115.700 -0.420 0.000 2.395 26 S HA 0.067 4.536 4.470 -0.001 0.000 0.225 26 S C -0.234 173.712 174.600 -1.090 0.000 1.027 26 S CA 0.520 58.184 58.200 -0.893 0.000 0.965 26 S CB -0.145 62.327 63.200 -1.214 0.000 0.812 26 S HN 0.598 nan 8.310 nan 0.000 0.482 27 W N 2.178 123.360 121.300 -0.196 0.000 1.950 27 W HA 0.384 5.044 4.660 -0.001 0.000 0.289 27 W C -2.179 174.316 176.519 -0.041 0.000 0.883 27 W CA -1.716 55.511 57.345 -0.196 0.000 2.031 27 W CB 0.331 29.643 29.460 -0.247 0.000 2.266 27 W HN 0.077 nan 8.180 nan 0.000 0.400 28 P HA -0.178 nan 4.420 nan 0.000 0.228 28 P C 1.345 178.739 177.300 0.156 0.000 1.151 28 P CA 1.557 64.725 63.100 0.113 0.000 0.770 28 P CB 0.227 31.937 31.700 0.017 0.000 0.786 29 S N -2.163 113.658 115.700 0.200 0.000 2.548 29 S HA 0.026 4.496 4.470 -0.001 0.000 0.215 29 S C 1.059 175.789 174.600 0.217 0.000 0.976 29 S CA -0.372 57.945 58.200 0.196 0.000 0.908 29 S CB -0.634 62.689 63.200 0.205 0.000 0.781 29 S HN 0.070 nan 8.310 nan 0.000 0.519 30 Q N 1.901 121.856 119.800 0.259 0.000 2.313 30 Q HA 0.496 4.836 4.340 -0.001 0.000 0.266 30 Q C -0.424 175.749 176.000 0.290 0.000 0.989 30 Q CA -0.240 55.713 55.803 0.250 0.000 0.890 30 Q CB 0.391 29.251 28.738 0.204 0.000 1.200 30 Q HN 0.617 nan 8.270 nan 0.000 0.396 31 I N -0.321 120.428 120.570 0.298 0.000 3.002 31 I HA 0.674 4.844 4.170 -0.001 0.000 0.310 31 I C -0.840 175.507 176.117 0.383 0.000 1.087 31 I CA -0.812 60.658 61.300 0.283 0.000 1.017 31 I CB 2.417 40.505 38.000 0.147 0.000 1.226 31 I HN 0.456 nan 8.210 nan 0.000 0.443 32 S N 3.624 119.447 115.700 0.205 0.000 2.433 32 S HA 0.680 5.150 4.470 -0.001 0.000 0.310 32 S C -0.908 173.708 174.600 0.028 0.000 1.097 32 S CA -0.550 57.728 58.200 0.129 0.000 1.103 32 S CB 0.595 63.638 63.200 -0.261 0.000 0.992 32 S HN 0.737 nan 8.310 nan 0.000 0.469 33 L N 5.865 127.083 121.223 -0.009 0.000 2.264 33 L HA 0.549 4.889 4.340 -0.001 0.000 0.289 33 L C -0.450 176.375 176.870 -0.074 0.000 1.044 33 L CA 0.449 55.268 54.840 -0.035 0.000 0.807 33 L CB 1.022 43.067 42.059 -0.023 0.000 1.192 33 L HN 0.764 nan 8.230 nan 0.000 0.425 34 Q N 3.954 123.764 119.800 0.018 0.000 2.433 34 Q HA 0.451 4.790 4.340 -0.001 0.000 0.279 34 Q C -1.303 174.894 176.000 0.327 0.000 1.105 34 Q CA -0.680 55.180 55.803 0.095 0.000 0.815 34 Q CB 2.332 31.120 28.738 0.083 0.000 1.403 34 Q HN 0.699 nan 8.270 nan 0.000 0.435 35 Y N -2.000 118.466 120.300 0.277 0.000 3.304 35 Y HA 0.416 4.965 4.550 -0.001 0.000 0.302 35 Y C 1.181 177.131 175.900 0.083 0.000 1.660 35 Y CA -0.813 57.426 58.100 0.232 0.000 0.779 35 Y CB -0.338 38.169 38.460 0.079 0.000 1.242 35 Y HN 0.475 nan 8.280 nan 0.000 0.741 36 S N 0.595 116.215 115.700 -0.135 0.000 2.626 36 S HA -0.044 4.425 4.470 -0.001 0.000 0.262 36 S C 0.327 174.834 174.600 -0.155 0.000 0.974 36 S CA 0.971 59.091 58.200 -0.133 0.000 0.971 36 S CB -1.567 61.588 63.200 -0.075 0.000 0.752 36 S HN 0.699 nan 8.310 nan 0.000 0.541 37 S N -1.035 114.536 115.700 -0.216 0.000 2.851 37 S HA 0.787 5.256 4.470 -0.001 0.000 0.313 37 S C -1.463 172.913 174.600 -0.373 0.000 1.163 37 S CA -1.206 56.888 58.200 -0.177 0.000 0.850 37 S CB 0.756 63.920 63.200 -0.060 0.000 1.245 37 S HN 0.348 nan 8.310 nan 0.000 0.558 38 W N -0.090 121.133 121.300 -0.129 0.000 2.761 38 W HA 0.791 5.452 4.660 0.001 0.000 0.340 38 W C -0.280 176.089 176.519 -0.252 0.000 1.072 38 W CA -0.536 56.700 57.345 -0.182 0.000 1.215 38 W CB 2.137 31.523 29.460 -0.123 0.000 1.420 38 W HN 0.974 nan 8.180 nan 0.000 0.519 39 A N 1.411 124.100 122.820 -0.219 0.000 2.356 39 A HA 0.483 4.803 4.320 -0.001 0.000 0.310 39 A C -1.520 175.924 177.584 -0.233 0.000 1.075 39 A CA -0.814 51.029 52.037 -0.322 0.000 0.746 39 A CB 0.588 19.217 19.000 -0.620 0.000 1.221 39 A HN 0.766 nan 8.150 nan 0.000 0.443 40 H N 1.156 120.148 119.070 -0.131 0.000 2.886 40 H HA 0.400 4.955 4.556 -0.001 0.000 0.329 40 H C 0.895 176.257 175.328 0.057 0.000 1.044 40 H CA 1.650 57.663 56.048 -0.058 0.000 1.456 40 H CB 1.201 30.899 29.762 -0.107 0.000 1.464 40 H HN 0.580 nan 8.280 nan 0.000 0.573 41 T N 2.785 117.084 114.554 -0.425 0.000 3.010 41 T HA 0.248 4.597 4.350 -0.001 0.000 0.252 41 T C -0.312 174.251 174.700 -0.228 0.000 0.963 41 T CA 0.513 62.555 62.100 -0.096 0.000 0.952 41 T CB 0.155 69.154 68.868 0.219 0.000 1.182 41 T HN 0.614 nan 8.240 nan 0.000 0.495 42 c N -0.037 118.286 118.600 -0.461 0.000 3.318 42 c HA 0.824 5.394 4.570 -0.001 0.000 0.322 42 c C 0.763 174.838 174.090 -0.024 0.000 1.398 42 c CA -0.892 55.347 56.329 -0.150 0.000 1.339 42 c CB 1.255 43.715 42.510 -0.084 0.000 1.668 42 c HN 0.572 nan 8.230 nan 0.000 0.462 43 G N -0.466 108.431 108.800 0.162 0.000 2.613 43 G HA2 0.824 4.784 3.960 -0.001 0.000 0.303 43 G HA3 0.824 4.784 3.960 -0.001 0.000 0.303 43 G C -0.369 174.612 174.900 0.135 0.000 1.312 43 G CA 0.126 45.384 45.100 0.263 0.000 1.036 43 G HN 1.465 nan 8.290 nan 0.000 0.513 44 G N -2.385 106.505 108.800 0.149 0.000 2.451 44 G HA2 0.522 4.481 3.960 -0.001 0.000 0.292 44 G HA3 0.522 4.481 3.960 -0.001 0.000 0.292 44 G C -1.419 173.549 174.900 0.113 0.000 1.427 44 G CA -0.382 44.777 45.100 0.098 0.000 0.792 44 G HN 0.706 nan 8.290 nan 0.000 0.498 45 T N 0.712 115.323 114.554 0.096 0.000 2.841 45 T HA 0.465 4.815 4.350 -0.001 0.000 0.285 45 T C -0.556 174.212 174.700 0.114 0.000 0.991 45 T CA -0.368 61.796 62.100 0.107 0.000 0.966 45 T CB 1.640 70.554 68.868 0.077 0.000 0.962 45 T HN 0.588 nan 8.240 nan 0.000 0.438 46 L N 5.580 126.877 121.223 0.124 0.000 2.418 46 L HA 0.406 4.745 4.340 -0.001 0.000 0.274 46 L C 0.875 177.815 176.870 0.117 0.000 1.135 46 L CA 0.251 55.161 54.840 0.118 0.000 0.870 46 L CB -0.086 42.037 42.059 0.106 0.000 1.154 46 L HN 0.782 nan 8.230 nan 0.000 0.462 47 I N 0.803 121.450 120.570 0.127 0.000 4.187 47 I HA 0.420 4.589 4.170 -0.001 0.000 0.326 47 I C 0.385 176.565 176.117 0.105 0.000 1.302 47 I CA -0.175 61.186 61.300 0.102 0.000 1.196 47 I CB 0.029 38.074 38.000 0.075 0.000 1.095 47 I HN 0.395 nan 8.210 nan 0.000 0.411 48 R N 1.064 121.660 120.500 0.160 0.000 2.764 48 R HA 0.365 4.704 4.340 -0.001 0.000 0.270 48 R C 0.061 176.450 176.300 0.149 0.000 1.014 48 R CA -0.590 55.613 56.100 0.171 0.000 0.904 48 R CB 1.172 31.647 30.300 0.293 0.000 1.236 48 R HN 0.064 nan 8.270 nan 0.000 0.466 49 Q N 0.801 120.667 119.800 0.109 0.000 2.297 49 Q HA -0.145 4.195 4.340 -0.001 0.000 0.208 49 Q C 0.629 176.651 176.000 0.036 0.000 0.981 49 Q CA 1.634 57.475 55.803 0.064 0.000 0.876 49 Q CB 0.145 28.910 28.738 0.045 0.000 0.921 49 Q HN 0.422 nan 8.270 nan 0.000 0.446 50 N N -1.935 116.792 118.700 0.045 0.000 2.299 50 N HA 0.033 4.773 4.740 -0.001 0.000 0.246 50 N C -1.388 173.960 175.510 -0.270 0.000 1.254 50 N CA -0.151 52.829 53.050 -0.116 0.000 0.879 50 N CB 0.031 38.408 38.487 -0.183 0.000 1.214 50 N HN 0.044 nan 8.380 nan 0.000 0.510 51 W N 0.234 121.530 121.300 -0.005 0.000 2.998 51 W HA 0.616 5.276 4.660 -0.001 0.000 0.335 51 W C -0.948 175.574 176.519 0.004 0.000 1.110 51 W CA -0.744 56.596 57.345 -0.008 0.000 1.230 51 W CB 2.009 31.456 29.460 -0.023 0.000 1.405 51 W HN -0.315 nan 8.180 nan 0.000 0.493 52 V N 4.512 124.589 119.914 0.272 0.000 2.604 52 V HA 0.463 4.582 4.120 -0.001 0.000 0.305 52 V C -0.279 175.925 176.094 0.183 0.000 1.043 52 V CA -1.142 61.264 62.300 0.176 0.000 0.888 52 V CB 1.893 33.779 31.823 0.104 0.000 0.995 52 V HN 0.602 nan 8.190 nan 0.000 0.429 53 M N 4.179 123.860 119.600 0.135 0.000 2.180 53 M HA 0.611 5.090 4.480 -0.001 0.000 0.350 53 M C -0.395 175.946 176.300 0.068 0.000 1.125 53 M CA 0.371 55.738 55.300 0.111 0.000 1.031 53 M CB 1.392 34.047 32.600 0.092 0.000 1.623 53 M HN 0.844 nan 8.290 nan 0.000 0.451 54 T N 2.719 117.295 114.554 0.038 0.000 2.654 54 T HA 0.819 5.168 4.350 -0.001 0.000 0.289 54 T C -1.462 173.175 174.700 -0.105 0.000 1.062 54 T CA -0.456 61.629 62.100 -0.025 0.000 1.041 54 T CB 1.450 70.301 68.868 -0.029 0.000 1.417 54 T HN 0.795 nan 8.240 nan 0.000 0.510 55 A N 0.425 123.121 122.820 -0.207 0.000 2.310 55 A HA 0.730 5.049 4.320 -0.001 0.000 0.299 55 A C 1.452 178.760 177.584 -0.459 0.000 1.147 55 A CA 0.228 52.056 52.037 -0.349 0.000 0.818 55 A CB 0.331 19.053 19.000 -0.464 0.000 1.096 55 A HN 1.153 nan 8.150 nan 0.000 0.495 56 A N 1.069 123.512 122.820 -0.629 0.000 1.933 56 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 56 A C 1.797 178.954 177.584 -0.712 0.000 1.175 56 A CA 1.798 53.355 52.037 -0.800 0.000 0.628 56 A CB -1.042 17.094 19.000 -1.439 0.000 0.814 56 A HN 1.094 nan 8.150 nan 0.000 0.444 57 H N -1.783 116.866 119.070 -0.702 0.000 2.521 57 H HA -0.079 4.476 4.556 -0.001 0.000 0.286 57 H C 1.815 177.113 175.328 -0.049 0.000 1.034 57 H CA 1.364 57.322 56.048 -0.149 0.000 1.278 57 H CB -0.758 29.043 29.762 0.065 0.000 1.386 57 H HN 0.419 nan 8.280 nan 0.000 0.567 58 c N 1.477 119.798 118.600 -0.465 0.000 2.446 58 c HA -0.011 4.558 4.570 -0.001 0.000 0.279 58 c C 2.375 176.408 174.090 -0.095 0.000 1.366 58 c CA 0.830 57.003 56.329 -0.261 0.000 1.763 58 c CB -0.576 41.761 42.510 -0.290 0.000 1.929 58 c HN 0.673 nan 8.230 nan 0.000 0.509 59 V N -2.970 116.893 119.914 -0.085 0.000 3.043 59 V HA 0.282 4.402 4.120 -0.001 0.000 0.357 59 V C 0.818 176.935 176.094 0.038 0.000 1.372 59 V CA 0.409 62.700 62.300 -0.015 0.000 1.214 59 V CB -0.584 31.233 31.823 -0.010 0.000 1.224 59 V HN 0.213 nan 8.190 nan 0.000 0.507 60 D N 2.145 122.592 120.400 0.078 0.000 2.144 60 D HA 0.035 4.675 4.640 -0.001 0.000 0.200 60 D C 1.563 177.912 176.300 0.082 0.000 0.978 60 D CA 1.581 55.667 54.000 0.143 0.000 0.833 60 D CB 0.129 41.062 40.800 0.222 0.000 0.961 60 D HN 0.717 nan 8.370 nan 0.000 0.470 61 R N 1.810 122.332 120.500 0.036 0.000 2.543 61 R HA 0.099 4.439 4.340 -0.001 0.000 0.277 61 R C 0.541 176.839 176.300 -0.003 0.000 1.074 61 R CA -0.092 56.005 56.100 -0.006 0.000 1.076 61 R CB -0.440 29.817 30.300 -0.072 0.000 0.993 61 R HN 0.037 nan 8.270 nan 0.000 0.459 62 E N 2.815 123.012 120.200 -0.004 0.000 2.773 62 E HA 0.103 4.453 4.350 -0.001 0.000 0.302 62 E C -0.270 176.327 176.600 -0.005 0.000 1.574 62 E CA 0.083 56.486 56.400 0.006 0.000 1.775 62 E CB -0.671 29.034 29.700 0.007 0.000 1.413 62 E HN 0.504 nan 8.360 nan 0.000 0.471 63 L N -0.227 120.991 121.223 -0.008 0.000 2.416 63 L HA 0.371 4.711 4.340 -0.001 0.000 0.263 63 L C 0.921 177.827 176.870 0.060 0.000 1.065 63 L CA -0.730 54.111 54.840 0.002 0.000 0.798 63 L CB 0.894 42.925 42.059 -0.046 0.000 1.267 63 L HN -0.091 nan 8.230 nan 0.000 0.467 64 T N 0.303 114.911 114.554 0.090 0.000 2.902 64 T HA 0.706 5.055 4.350 -0.001 0.000 0.280 64 T C -0.490 174.377 174.700 0.279 0.000 0.992 64 T CA -0.567 61.615 62.100 0.138 0.000 1.015 64 T CB 1.328 70.241 68.868 0.076 0.000 1.044 64 T HN 0.738 nan 8.240 nan 0.000 0.520 65 R N -1.259 119.312 120.500 0.118 0.000 3.062 65 R HA 0.544 4.884 4.340 -0.001 0.000 0.279 65 R C -2.540 173.693 176.300 -0.110 0.000 1.003 65 R CA -0.880 55.140 56.100 -0.134 0.000 0.872 65 R CB 0.335 30.250 30.300 -0.642 0.000 1.280 65 R HN 0.393 nan 8.270 nan 0.000 0.516 66 V N 1.986 121.831 119.914 -0.114 0.000 2.513 66 V HA 0.572 4.692 4.120 -0.001 0.000 0.299 66 V C -0.634 175.380 176.094 -0.133 0.000 1.035 66 V CA -0.704 61.546 62.300 -0.084 0.000 0.889 66 V CB 1.974 33.770 31.823 -0.046 0.000 0.988 66 V HN 0.545 nan 8.190 nan 0.000 0.440 67 V N 5.668 125.497 119.914 -0.143 0.000 2.409 67 V HA 0.545 4.664 4.120 -0.001 0.000 0.291 67 V C -0.122 175.880 176.094 -0.153 0.000 1.020 67 V CA -0.611 61.532 62.300 -0.261 0.000 0.848 67 V CB 1.719 33.347 31.823 -0.325 0.000 0.990 67 V HN 0.727 nan 8.190 nan 0.000 0.430 68 V N 1.527 121.344 119.914 -0.162 0.000 2.850 68 V HA 0.996 5.116 4.120 -0.001 0.000 0.315 68 V C 0.987 177.051 176.094 -0.051 0.000 1.064 68 V CA 0.035 62.312 62.300 -0.038 0.000 0.979 68 V CB 1.151 32.966 31.823 -0.013 0.000 1.039 68 V HN 1.534 nan 8.190 nan 0.000 0.452 69 G N 1.027 109.866 108.800 0.065 0.000 2.198 69 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 69 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 69 G C -0.058 174.872 174.900 0.050 0.000 1.025 69 G CA 0.673 45.821 45.100 0.081 0.000 0.769 69 G HN 1.374 nan 8.290 nan 0.000 0.507 70 E N -1.084 119.195 120.200 0.133 0.000 2.277 70 E HA 0.685 5.035 4.350 -0.001 0.000 0.274 70 E C 0.735 177.617 176.600 0.470 0.000 1.022 70 E CA -0.676 55.822 56.400 0.162 0.000 0.853 70 E CB 0.945 30.634 29.700 -0.018 0.000 1.086 70 E HN 0.394 nan 8.360 nan 0.000 0.397 71 H N 2.216 121.460 119.070 0.290 0.000 1.855 71 H HA 0.327 4.882 4.556 -0.001 0.000 0.178 71 H C -0.623 174.957 175.328 0.421 0.000 0.923 71 H CA 0.010 56.277 56.048 0.365 0.000 0.993 71 H CB 0.444 30.308 29.762 0.170 0.000 1.078 71 H HN 0.393 nan 8.280 nan 0.000 0.349 72 N N 1.547 120.360 118.700 0.188 0.000 2.476 72 N HA 0.107 4.847 4.740 -0.001 0.000 0.257 72 N C 0.576 176.082 175.510 -0.008 0.000 0.970 72 N CA -0.075 53.022 53.050 0.078 0.000 0.938 72 N CB 1.065 39.603 38.487 0.085 0.000 1.144 72 N HN 0.415 nan 8.380 nan 0.000 0.500 73 L N 2.843 123.992 121.223 -0.124 0.000 2.261 73 L HA -0.127 4.213 4.340 -0.001 0.000 0.216 73 L C 0.583 177.397 176.870 -0.093 0.000 1.114 73 L CA 1.072 55.774 54.840 -0.230 0.000 0.777 73 L CB -0.119 41.721 42.059 -0.365 0.000 0.910 73 L HN 0.481 nan 8.230 nan 0.000 0.440 74 N N -1.407 117.270 118.700 -0.038 0.000 2.205 74 N HA 0.095 4.835 4.740 -0.001 0.000 0.201 74 N C -0.417 175.097 175.510 0.006 0.000 1.128 74 N CA 0.068 53.111 53.050 -0.012 0.000 0.867 74 N CB 0.616 39.101 38.487 -0.003 0.000 0.996 74 N HN 0.318 nan 8.380 nan 0.000 0.503 75 Q N -0.160 119.649 119.800 0.015 0.000 2.389 75 Q HA 0.296 4.636 4.340 -0.001 0.000 0.277 75 Q C -1.325 174.694 176.000 0.031 0.000 1.082 75 Q CA -0.985 54.833 55.803 0.025 0.000 0.810 75 Q CB 1.754 30.512 28.738 0.033 0.000 1.374 75 Q HN 0.017 nan 8.270 nan 0.000 0.422 76 N N 0.745 119.462 118.700 0.028 0.000 2.452 76 N HA 0.010 4.750 4.740 -0.001 0.000 0.266 76 N C -0.367 175.153 175.510 0.016 0.000 1.209 76 N CA 0.624 53.691 53.050 0.029 0.000 0.929 76 N CB 0.512 39.012 38.487 0.022 0.000 1.063 76 N HN 0.534 nan 8.380 nan 0.000 0.472 77 N N 2.169 120.871 118.700 0.003 0.000 2.325 77 N HA 0.180 4.920 4.740 -0.001 0.000 0.182 77 N C 0.736 176.190 175.510 -0.094 0.000 1.088 77 N CA 0.443 53.474 53.050 -0.031 0.000 0.879 77 N CB 0.432 38.906 38.487 -0.023 0.000 0.983 77 N HN 0.740 nan 8.380 nan 0.000 0.471 78 G N 0.467 109.225 108.800 -0.070 0.000 2.153 78 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.252 78 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.252 78 G C 0.784 175.598 174.900 -0.144 0.000 0.994 78 G CA 1.174 46.225 45.100 -0.081 0.000 0.698 78 G HN 0.479 nan 8.290 nan 0.000 0.521 79 T N -3.086 111.351 114.554 -0.194 0.000 3.087 79 T HA 0.448 4.798 4.350 -0.001 0.000 0.283 79 T C 0.372 174.970 174.700 -0.169 0.000 0.956 79 T CA 0.549 62.491 62.100 -0.264 0.000 0.894 79 T CB 0.829 69.321 68.868 -0.626 0.000 1.160 79 T HN 0.327 nan 8.240 nan 0.000 0.532 80 E N 1.952 122.053 120.200 -0.165 0.000 2.366 80 E HA 0.514 4.864 4.350 -0.001 0.000 0.266 80 E C -0.320 176.088 176.600 -0.320 0.000 1.051 80 E CA -0.030 56.195 56.400 -0.293 0.000 0.884 80 E CB 0.567 29.998 29.700 -0.447 0.000 1.006 80 E HN 0.434 nan 8.360 nan 0.000 0.417 81 Q N 1.501 121.038 119.800 -0.437 0.000 2.304 81 Q HA 0.366 4.706 4.340 -0.001 0.000 0.270 81 Q C -1.388 174.331 176.000 -0.467 0.000 1.035 81 Q CA -0.676 54.953 55.803 -0.290 0.000 0.781 81 Q CB 1.526 30.186 28.738 -0.129 0.000 1.261 81 Q HN 0.504 nan 8.270 nan 0.000 0.444 82 Y N 0.647 120.879 120.300 -0.114 0.000 2.341 82 Y HA 0.629 5.179 4.550 -0.001 0.000 0.337 82 Y C -0.241 175.565 175.900 -0.157 0.000 1.014 82 Y CA -0.912 57.082 58.100 -0.177 0.000 1.111 82 Y CB 1.756 40.072 38.460 -0.240 0.000 1.194 82 Y HN 0.340 nan 8.280 nan 0.000 0.462 83 V N 2.607 122.491 119.914 -0.049 0.000 2.808 83 V HA 0.829 4.949 4.120 -0.001 0.000 0.308 83 V C -0.079 175.966 176.094 -0.082 0.000 1.099 83 V CA -0.572 61.693 62.300 -0.059 0.000 0.920 83 V CB 1.891 33.678 31.823 -0.060 0.000 1.014 83 V HN 0.909 nan 8.190 nan 0.000 0.425 84 G N 3.820 112.584 108.800 -0.059 0.000 2.539 84 G HA2 0.485 4.444 3.960 -0.001 0.000 0.258 84 G HA3 0.485 4.444 3.960 -0.001 0.000 0.258 84 G C -0.591 174.284 174.900 -0.040 0.000 1.202 84 G CA -0.360 44.720 45.100 -0.034 0.000 0.851 84 G HN 0.902 nan 8.290 nan 0.000 0.556 85 V N 1.276 121.182 119.914 -0.014 0.000 2.385 85 V HA 0.148 4.267 4.120 -0.001 0.000 0.269 85 V C 1.162 177.234 176.094 -0.037 0.000 1.043 85 V CA -0.097 62.183 62.300 -0.034 0.000 0.906 85 V CB 1.119 32.943 31.823 0.002 0.000 0.995 85 V HN 1.003 nan 8.190 nan 0.000 0.467 86 Q N 4.291 124.038 119.800 -0.088 0.000 2.204 86 Q HA 0.130 4.469 4.340 -0.001 0.000 0.198 86 Q C 0.773 176.730 176.000 -0.071 0.000 0.946 86 Q CA 0.943 56.697 55.803 -0.082 0.000 0.859 86 Q CB 0.485 29.150 28.738 -0.122 0.000 0.946 86 Q HN 0.674 nan 8.270 nan 0.000 0.474 87 K N 0.149 120.490 120.400 -0.099 0.000 2.523 87 K HA 0.435 4.755 4.320 -0.001 0.000 0.257 87 K C -1.772 174.824 176.600 -0.006 0.000 0.932 87 K CA -0.505 55.755 56.287 -0.046 0.000 0.812 87 K CB 1.587 34.054 32.500 -0.055 0.000 1.326 87 K HN 0.049 nan 8.250 nan 0.000 0.433 88 I N 3.846 124.448 120.570 0.054 0.000 2.418 88 I HA 0.302 4.472 4.170 -0.001 0.000 0.287 88 I C -0.872 175.331 176.117 0.143 0.000 1.008 88 I CA -1.152 60.206 61.300 0.097 0.000 1.104 88 I CB 2.018 40.064 38.000 0.076 0.000 1.264 88 I HN 0.217 nan 8.210 nan 0.000 0.438 89 V N 7.376 127.413 119.914 0.206 0.000 2.304 89 V HA 0.306 4.426 4.120 -0.001 0.000 0.278 89 V C 0.156 176.442 176.094 0.319 0.000 1.018 89 V CA -0.639 61.801 62.300 0.233 0.000 0.814 89 V CB 1.522 33.468 31.823 0.204 0.000 1.021 89 V HN 0.395 nan 8.190 nan 0.000 0.440 90 V N 3.700 123.774 119.914 0.267 0.000 2.686 90 V HA 0.280 4.400 4.120 -0.001 0.000 0.295 90 V C 0.607 176.884 176.094 0.305 0.000 1.057 90 V CA -0.719 61.724 62.300 0.238 0.000 1.012 90 V CB 1.311 33.237 31.823 0.172 0.000 1.006 90 V HN 0.814 nan 8.190 nan 0.000 0.477 91 H N 5.873 124.954 119.070 0.018 0.000 3.034 91 H HA 0.046 4.602 4.556 -0.001 0.000 0.324 91 H C -1.795 173.563 175.328 0.049 0.000 1.015 91 H CA -1.203 54.709 56.048 -0.226 0.000 1.429 91 H CB 1.575 30.985 29.762 -0.588 0.000 1.429 91 H HN 0.373 nan 8.280 nan 0.000 0.585 92 P HA -0.149 nan 4.420 nan 0.000 0.220 92 P C 0.680 178.135 177.300 0.258 0.000 1.144 92 P CA 1.441 64.584 63.100 0.071 0.000 0.800 92 P CB -0.083 31.558 31.700 -0.099 0.000 0.772 93 Y N -3.477 116.934 120.300 0.186 0.000 2.466 93 Y HA 0.024 4.574 4.550 -0.001 0.000 0.272 93 Y C 1.222 177.026 175.900 -0.159 0.000 1.169 93 Y CA -1.092 56.868 58.100 -0.234 0.000 1.285 93 Y CB 0.102 37.961 38.460 -1.002 0.000 1.078 93 Y HN 0.046 nan 8.280 nan 0.000 0.523 94 W N 3.166 124.528 121.300 0.103 0.000 2.223 94 W HA -0.024 4.635 4.660 -0.001 0.000 0.334 94 W C -0.816 175.738 176.519 0.059 0.000 1.334 94 W CA 0.393 57.799 57.345 0.103 0.000 1.246 94 W CB 0.569 30.094 29.460 0.109 0.000 1.184 94 W HN 0.039 nan 8.180 nan 0.000 0.563 95 N N 4.267 122.404 118.700 -0.937 0.000 2.531 95 N HA 0.030 4.770 4.740 -0.001 0.000 0.268 95 N C 0.661 175.326 175.510 -1.408 0.000 1.023 95 N CA -0.103 52.416 53.050 -0.885 0.000 0.896 95 N CB 1.590 39.799 38.487 -0.464 0.000 1.233 95 N HN 0.519 nan 8.380 nan 0.000 0.512 96 T N 1.144 115.038 114.554 -1.101 0.000 2.849 96 T HA -0.092 4.258 4.350 -0.001 0.000 0.270 96 T C 0.463 174.940 174.700 -0.372 0.000 1.066 96 T CA 1.417 63.160 62.100 -0.595 0.000 1.130 96 T CB 0.018 68.845 68.868 -0.068 0.000 0.864 96 T HN 0.480 nan 8.240 nan 0.000 0.481 97 D N 0.602 120.794 120.400 -0.347 0.000 2.340 97 D HA 0.145 4.784 4.640 -0.001 0.000 0.220 97 D C 0.594 176.750 176.300 -0.240 0.000 1.039 97 D CA 0.312 54.178 54.000 -0.224 0.000 0.866 97 D CB 0.245 40.944 40.800 -0.168 0.000 0.913 97 D HN 0.466 nan 8.370 nan 0.000 0.523 98 D N -1.818 118.375 120.400 -0.345 0.000 3.009 98 D HA 0.514 5.153 4.640 -0.001 0.000 0.318 98 D C 0.047 176.174 176.300 -0.288 0.000 1.273 98 D CA 0.385 54.222 54.000 -0.272 0.000 1.001 98 D CB 1.044 41.715 40.800 -0.215 0.000 1.411 98 D HN -0.143 nan 8.370 nan 0.000 0.577 99 A N -1.379 121.427 122.820 -0.022 0.000 3.612 99 A HA 0.297 4.616 4.320 -0.001 0.000 0.226 99 A C 1.505 179.127 177.584 0.064 0.000 0.966 99 A CA 1.350 53.414 52.037 0.045 0.000 1.801 99 A CB -2.260 16.775 19.000 0.059 0.000 0.830 99 A HN 2.004 nan 8.150 nan 0.000 0.752 100 G N -2.371 106.490 108.800 0.101 0.000 2.512 100 G HA2 0.202 4.162 3.960 -0.001 0.000 0.210 100 G HA3 0.202 4.162 3.960 -0.001 0.000 0.210 100 G C 0.413 175.429 174.900 0.195 0.000 1.295 100 G CA 0.628 45.737 45.100 0.016 0.000 0.934 100 G HN 1.908 nan 8.290 nan 0.000 0.554 101 Y N -1.304 119.060 120.300 0.107 0.000 4.409 101 Y HA -0.179 4.371 4.550 -0.001 0.000 0.228 101 Y C 0.889 176.738 175.900 -0.086 0.000 1.108 101 Y CA 1.078 59.113 58.100 -0.110 0.000 1.955 101 Y CB -1.557 36.867 38.460 -0.061 0.000 1.615 101 Y HN 0.700 nan 8.280 nan 0.000 0.665 102 D N 1.770 122.160 120.400 -0.016 0.000 2.551 102 D HA 0.440 5.079 4.640 -0.001 0.000 0.223 102 D C -0.136 175.920 176.300 -0.406 0.000 1.144 102 D CA 0.411 54.219 54.000 -0.321 0.000 1.025 102 D CB -0.309 40.437 40.800 -0.089 0.000 1.085 102 D HN 0.470 nan 8.370 nan 0.000 0.506 103 I N 0.744 121.037 120.570 -0.462 0.000 2.775 103 I HA 0.637 4.807 4.170 -0.001 0.000 0.295 103 I C -1.905 174.088 176.117 -0.206 0.000 1.287 103 I CA -0.576 60.506 61.300 -0.363 0.000 1.029 103 I CB 1.752 39.431 38.000 -0.535 0.000 1.282 103 I HN 0.220 nan 8.210 nan 0.000 0.426 104 A N 7.180 129.995 122.820 -0.009 0.000 2.572 104 A HA 0.809 5.128 4.320 -0.001 0.000 0.295 104 A C -2.109 175.623 177.584 0.247 0.000 1.072 104 A CA -0.550 51.590 52.037 0.172 0.000 0.691 104 A CB 1.801 20.813 19.000 0.019 0.000 1.291 104 A HN 0.615 nan 8.150 nan 0.000 0.404 105 L N 1.617 123.028 121.223 0.313 0.000 2.346 105 L HA 0.575 4.914 4.340 -0.001 0.000 0.276 105 L C -1.063 176.024 176.870 0.361 0.000 1.006 105 L CA -0.548 54.473 54.840 0.301 0.000 0.817 105 L CB 1.679 43.826 42.059 0.146 0.000 1.272 105 L HN 0.611 nan 8.230 nan 0.000 0.421 106 L N 3.670 125.084 121.223 0.320 0.000 2.305 106 L HA 0.550 4.889 4.340 -0.001 0.000 0.284 106 L C -0.108 176.700 176.870 -0.104 0.000 1.013 106 L CA -0.518 54.395 54.840 0.122 0.000 0.819 106 L CB 1.722 43.816 42.059 0.057 0.000 1.227 106 L HN 0.566 nan 8.230 nan 0.000 0.417 107 R N 3.826 124.027 120.500 -0.498 0.000 2.221 107 R HA 0.532 4.871 4.340 -0.001 0.000 0.327 107 R C -0.757 175.232 176.300 -0.519 0.000 1.033 107 R CA -0.531 54.916 56.100 -1.089 0.000 0.887 107 R CB 0.712 30.199 30.300 -1.354 0.000 1.057 107 R HN 0.604 nan 8.270 nan 0.000 0.455 108 L N 4.021 124.980 121.223 -0.440 0.000 2.395 108 L HA 0.239 4.578 4.340 -0.001 0.000 0.269 108 L C 1.563 178.307 176.870 -0.209 0.000 1.133 108 L CA -0.330 54.367 54.840 -0.238 0.000 0.812 108 L CB 1.216 43.176 42.059 -0.166 0.000 1.125 108 L HN 0.838 nan 8.230 nan 0.000 0.452 109 A N 2.153 124.894 122.820 -0.133 0.000 1.972 109 A HA -0.098 4.221 4.320 -0.001 0.000 0.219 109 A C 0.767 178.299 177.584 -0.088 0.000 1.169 109 A CA 1.361 53.339 52.037 -0.099 0.000 0.635 109 A CB -0.144 18.821 19.000 -0.059 0.000 0.810 109 A HN 0.790 nan 8.150 nan 0.000 0.446 110 Q N -1.661 118.090 119.800 -0.083 0.000 2.456 110 Q HA 0.564 4.904 4.340 -0.001 0.000 0.283 110 Q C -0.932 175.029 176.000 -0.065 0.000 1.084 110 Q CA -0.335 55.430 55.803 -0.062 0.000 0.801 110 Q CB 2.012 30.726 28.738 -0.039 0.000 1.434 110 Q HN 0.141 nan 8.270 nan 0.000 0.419 111 S N 0.650 116.323 115.700 -0.046 0.000 2.499 111 S HA 0.413 4.883 4.470 -0.001 0.000 0.275 111 S C 0.039 174.628 174.600 -0.019 0.000 1.257 111 S CA -0.736 57.445 58.200 -0.032 0.000 1.050 111 S CB 0.276 63.468 63.200 -0.014 0.000 0.937 111 S HN 0.450 nan 8.310 nan 0.000 0.490 112 V N 2.415 122.321 119.914 -0.014 0.000 3.133 112 V HA 0.485 4.605 4.120 -0.001 0.000 0.305 112 V C 0.387 176.483 176.094 0.005 0.000 1.084 112 V CA -0.528 61.767 62.300 -0.008 0.000 1.089 112 V CB 0.431 32.248 31.823 -0.009 0.000 1.073 112 V HN 0.680 nan 8.190 nan 0.000 0.477 113 T N 4.515 119.073 114.554 0.007 0.000 2.771 113 T HA 0.554 4.903 4.350 -0.001 0.000 0.291 113 T C -0.072 174.643 174.700 0.024 0.000 0.954 113 T CA -0.253 61.855 62.100 0.014 0.000 1.045 113 T CB 0.604 69.480 68.868 0.014 0.000 0.917 113 T HN 0.584 nan 8.240 nan 0.000 0.484 114 L N 4.733 125.970 121.223 0.024 0.000 2.371 114 L HA 0.519 4.859 4.340 -0.001 0.000 0.272 114 L C 0.511 177.395 176.870 0.023 0.000 1.124 114 L CA -0.536 54.320 54.840 0.026 0.000 0.816 114 L CB 0.397 42.469 42.059 0.022 0.000 1.129 114 L HN 0.813 nan 8.230 nan 0.000 0.448 115 N N -0.847 117.866 118.700 0.023 0.000 3.449 115 N HA 0.139 4.878 4.740 -0.001 0.000 0.312 115 N C -0.026 175.449 175.510 -0.058 0.000 1.557 115 N CA -0.637 52.417 53.050 0.006 0.000 0.864 115 N CB 0.428 38.951 38.487 0.060 0.000 1.799 115 N HN 0.174 nan 8.380 nan 0.000 0.554 116 S N -1.426 114.174 115.700 -0.167 0.000 2.440 116 S HA -0.078 4.392 4.470 -0.001 0.000 0.238 116 S C 0.520 174.805 174.600 -0.524 0.000 1.010 116 S CA 1.254 59.210 58.200 -0.405 0.000 0.972 116 S CB -0.655 62.168 63.200 -0.629 0.000 0.774 116 S HN 0.534 nan 8.310 nan 0.000 0.501 117 Y N -0.193 120.092 120.300 -0.024 0.000 2.444 117 Y HA 0.402 4.952 4.550 -0.001 0.000 0.249 117 Y C 0.101 176.009 175.900 0.014 0.000 1.134 117 Y CA -0.322 57.772 58.100 -0.010 0.000 1.261 117 Y CB 0.681 39.135 38.460 -0.010 0.000 1.143 117 Y HN -0.057 nan 8.280 nan 0.000 0.523 118 V N 1.912 121.895 119.914 0.114 0.000 2.462 118 V HA 0.390 4.510 4.120 -0.001 0.000 0.288 118 V C -0.740 175.387 176.094 0.054 0.000 1.020 118 V CA -0.744 61.610 62.300 0.090 0.000 0.857 118 V CB 1.273 33.143 31.823 0.078 0.000 1.013 118 V HN 0.008 nan 8.190 nan 0.000 0.431 119 Q N 3.166 123.003 119.800 0.061 0.000 2.456 119 Q HA 0.631 4.971 4.340 -0.001 0.000 0.283 119 Q C -0.943 175.102 176.000 0.075 0.000 1.084 119 Q CA -0.785 55.048 55.803 0.050 0.000 0.801 119 Q CB 3.346 32.101 28.738 0.028 0.000 1.434 119 Q HN 0.588 nan 8.270 nan 0.000 0.419 120 L N 0.661 121.926 121.223 0.069 0.000 2.397 120 L HA 0.433 4.772 4.340 -0.001 0.000 0.271 120 L C 0.982 177.910 176.870 0.097 0.000 1.148 120 L CA -0.479 54.410 54.840 0.081 0.000 0.825 120 L CB 0.468 42.567 42.059 0.067 0.000 1.117 120 L HN 0.640 nan 8.230 nan 0.000 0.456 121 G N 2.022 110.890 108.800 0.113 0.000 2.403 121 G HA2 0.409 4.369 3.960 -0.001 0.000 0.259 121 G HA3 0.409 4.369 3.960 -0.001 0.000 0.259 121 G C -0.320 174.644 174.900 0.108 0.000 1.244 121 G CA -0.426 44.756 45.100 0.137 0.000 0.849 121 G HN 0.335 nan 8.290 nan 0.000 0.532 122 V N 3.468 123.457 119.914 0.125 0.000 2.488 122 V HA 0.232 4.352 4.120 -0.001 0.000 0.277 122 V C 0.563 176.698 176.094 0.068 0.000 1.046 122 V CA -0.239 62.117 62.300 0.093 0.000 0.986 122 V CB 0.720 32.609 31.823 0.112 0.000 0.989 122 V HN 0.465 nan 8.190 nan 0.000 0.475 123 L N 7.364 128.601 121.223 0.024 0.000 2.334 123 L HA 0.550 4.889 4.340 -0.001 0.000 0.275 123 L C -1.849 174.977 176.870 -0.073 0.000 1.036 123 L CA -1.739 53.085 54.840 -0.027 0.000 0.807 123 L CB 1.752 43.801 42.059 -0.016 0.000 1.231 123 L HN 0.456 nan 8.230 nan 0.000 0.438 124 P HA 0.198 nan 4.420 nan 0.000 0.274 124 P C -0.482 176.752 177.300 -0.109 0.000 1.246 124 P CA -0.501 62.463 63.100 -0.227 0.000 0.795 124 P CB 0.486 31.809 31.700 -0.629 0.000 1.006 125 R N 0.879 121.343 120.500 -0.060 0.000 2.590 125 R HA 0.457 4.797 4.340 -0.001 0.000 0.274 125 R C 0.883 177.162 176.300 -0.035 0.000 1.061 125 R CA 0.151 56.233 56.100 -0.031 0.000 1.081 125 R CB -1.153 29.141 30.300 -0.011 0.000 0.984 125 R HN 0.771 nan 8.270 nan 0.000 0.448 126 A N 0.633 123.438 122.820 -0.024 0.000 2.565 126 A HA 0.450 4.770 4.320 -0.001 0.000 0.237 126 A C 1.894 179.463 177.584 -0.025 0.000 1.053 126 A CA 1.064 53.087 52.037 -0.023 0.000 0.755 126 A CB -0.529 18.462 19.000 -0.015 0.000 0.980 126 A HN 2.596 nan 8.150 nan 0.000 0.506 127 G N 1.903 110.683 108.800 -0.033 0.000 2.205 127 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.261 127 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.261 127 G C 0.526 175.416 174.900 -0.016 0.000 0.980 127 G CA 0.605 45.686 45.100 -0.033 0.000 0.632 127 G HN 1.316 nan 8.290 nan 0.000 0.533 128 T N 2.440 116.992 114.554 -0.003 0.000 2.867 128 T HA 0.451 4.800 4.350 -0.001 0.000 0.297 128 T C 0.396 175.130 174.700 0.058 0.000 0.989 128 T CA 0.447 62.567 62.100 0.033 0.000 1.159 128 T CB 0.994 69.899 68.868 0.063 0.000 0.928 128 T HN 0.258 nan 8.240 nan 0.000 0.538 129 I N 4.112 124.710 120.570 0.046 0.000 2.465 129 I HA 0.353 4.522 4.170 -0.001 0.000 0.291 129 I C 0.176 176.308 176.117 0.025 0.000 1.014 129 I CA -0.895 60.426 61.300 0.036 0.000 1.093 129 I CB 1.564 39.568 38.000 0.006 0.000 1.267 129 I HN 0.502 nan 8.210 nan 0.000 0.431 130 L N 4.627 125.853 121.223 0.005 0.000 2.371 130 L HA 0.479 4.818 4.340 -0.001 0.000 0.272 130 L C 0.953 177.798 176.870 -0.042 0.000 1.124 130 L CA -0.434 54.373 54.840 -0.054 0.000 0.816 130 L CB 0.966 42.941 42.059 -0.139 0.000 1.129 130 L HN 0.702 nan 8.230 nan 0.000 0.448 131 A N 2.689 125.482 122.820 -0.045 0.000 2.406 131 A HA 0.086 4.406 4.320 -0.001 0.000 0.243 131 A C 0.160 177.719 177.584 -0.042 0.000 1.082 131 A CA -0.304 51.713 52.037 -0.033 0.000 0.786 131 A CB -0.012 18.970 19.000 -0.030 0.000 1.029 131 A HN 0.809 nan 8.150 nan 0.000 0.495 132 N N 0.468 119.148 118.700 -0.033 0.000 2.395 132 N HA -0.035 4.704 4.740 -0.001 0.000 0.246 132 N C 0.514 175.998 175.510 -0.043 0.000 1.246 132 N CA 1.427 54.453 53.050 -0.039 0.000 0.879 132 N CB -0.020 38.446 38.487 -0.035 0.000 1.098 132 N HN 0.780 nan 8.380 nan 0.000 0.444 133 N N 0.239 118.907 118.700 -0.053 0.000 2.747 133 N HA -0.217 4.522 4.740 -0.001 0.000 0.249 133 N C -1.380 174.087 175.510 -0.071 0.000 1.107 133 N CA 0.933 53.949 53.050 -0.057 0.000 0.707 133 N CB -1.250 37.222 38.487 -0.025 0.000 1.054 133 N HN 0.436 nan 8.380 nan 0.000 0.555 134 S N 1.096 116.737 115.700 -0.098 0.000 2.565 134 S HA 0.303 4.773 4.470 -0.001 0.000 0.276 134 S C -2.243 172.268 174.600 -0.149 0.000 1.326 134 S CA -0.716 57.419 58.200 -0.109 0.000 1.045 134 S CB 1.081 64.197 63.200 -0.140 0.000 0.918 134 S HN 0.209 nan 8.310 nan 0.000 0.505 135 P HA 0.267 nan 4.420 nan 0.000 0.271 135 P C -0.939 176.315 177.300 -0.078 0.000 1.233 135 P CA -0.131 62.938 63.100 -0.051 0.000 0.764 135 P CB -0.062 31.751 31.700 0.188 0.000 0.825 136 c N 3.698 122.145 118.600 -0.254 0.000 3.241 136 c HA 0.558 5.127 4.570 -0.001 0.000 0.312 136 c C -0.901 173.067 174.090 -0.204 0.000 1.350 136 c CA -0.490 55.782 56.329 -0.096 0.000 1.415 136 c CB 1.497 43.880 42.510 -0.211 0.000 1.770 136 c HN 0.507 nan 8.230 nan 0.000 0.466 137 Y N 0.811 121.141 120.300 0.051 0.000 2.425 137 Y HA 0.672 5.221 4.550 -0.001 0.000 0.344 137 Y C -0.002 175.809 175.900 -0.147 0.000 0.969 137 Y CA -0.516 57.573 58.100 -0.018 0.000 1.052 137 Y CB 1.415 39.845 38.460 -0.050 0.000 1.215 137 Y HN 0.664 nan 8.280 nan 0.000 0.451 138 I N 3.606 124.192 120.570 0.026 0.000 2.437 138 I HA 0.587 4.757 4.170 -0.001 0.000 0.298 138 I C -0.565 175.499 176.117 -0.088 0.000 0.984 138 I CA -0.182 61.109 61.300 -0.016 0.000 1.214 138 I CB 1.097 39.169 38.000 0.121 0.000 1.365 138 I HN 0.778 nan 8.210 nan 0.000 0.469 139 T N 2.682 117.135 114.554 -0.167 0.000 2.906 139 T HA 0.937 5.287 4.350 -0.001 0.000 0.295 139 T C -0.389 174.193 174.700 -0.198 0.000 1.061 139 T CA -0.529 61.408 62.100 -0.271 0.000 1.000 139 T CB 1.877 70.433 68.868 -0.520 0.000 1.103 139 T HN 1.086 nan 8.240 nan 0.000 0.486 140 G N -0.094 108.527 108.800 -0.299 0.000 2.316 140 G HA2 0.355 4.315 3.960 -0.001 0.000 0.296 140 G HA3 0.355 4.315 3.960 -0.001 0.000 0.296 140 G C -1.144 173.555 174.900 -0.334 0.000 1.399 140 G CA -0.846 44.103 45.100 -0.251 0.000 0.833 140 G HN 0.674 nan 8.290 nan 0.000 0.565 141 W N 1.097 122.352 121.300 -0.076 0.000 3.102 141 W HA 0.369 5.028 4.660 -0.000 0.000 0.401 141 W C 1.221 177.671 176.519 -0.116 0.000 1.070 141 W CA -0.105 57.122 57.345 -0.197 0.000 1.921 141 W CB 0.764 29.913 29.460 -0.519 0.000 1.118 141 W HN 0.841 nan 8.180 nan 0.000 0.647 142 G N 1.129 110.033 108.800 0.174 0.000 2.716 142 G HA2 0.224 4.184 3.960 -0.001 0.000 0.251 142 G HA3 0.224 4.184 3.960 -0.001 0.000 0.251 142 G C 0.188 175.161 174.900 0.121 0.000 1.224 142 G CA -0.630 44.575 45.100 0.175 0.000 0.891 142 G HN -0.030 nan 8.290 nan 0.000 0.561 143 L N -0.148 121.145 121.223 0.117 0.000 2.543 143 L HA 0.012 4.352 4.340 -0.001 0.000 0.285 143 L C 1.999 178.911 176.870 0.070 0.000 1.236 143 L CA 0.523 55.417 54.840 0.090 0.000 0.871 143 L CB 0.297 42.407 42.059 0.085 0.000 1.121 143 L HN 0.782 nan 8.230 nan 0.000 0.501 144 T N -0.557 114.032 114.554 0.060 0.000 3.107 144 T HA 0.215 4.565 4.350 -0.001 0.000 0.249 144 T C 0.756 175.483 174.700 0.045 0.000 1.096 144 T CA -0.013 62.116 62.100 0.049 0.000 1.012 144 T CB 0.234 69.129 68.868 0.044 0.000 0.977 144 T HN 0.630 nan 8.240 nan 0.000 0.527 148 N N 0.419 119.146 118.700 0.046 0.000 2.714 148 N HA -0.159 4.580 4.740 -0.001 0.000 0.250 148 N C 0.590 176.127 175.510 0.044 0.000 1.117 148 N CA 1.494 54.570 53.050 0.044 0.000 0.719 148 N CB -0.878 37.630 38.487 0.036 0.000 1.081 148 N HN 0.915 nan 8.380 nan 0.000 0.557 149 G N -0.230 108.600 108.800 0.049 0.000 2.882 149 G HA2 0.511 4.471 3.960 -0.001 0.000 0.164 149 G HA3 0.511 4.471 3.960 -0.001 0.000 0.164 149 G C 0.051 174.984 174.900 0.056 0.000 1.429 149 G CA 0.093 45.222 45.100 0.048 0.000 1.059 149 G HN 0.336 nan 8.290 nan 0.000 0.581 150 Q N -1.138 118.696 119.800 0.057 0.000 2.484 150 Q HA 0.614 4.954 4.340 -0.001 0.000 0.285 150 Q C -0.857 175.186 176.000 0.073 0.000 1.097 150 Q CA -0.916 54.926 55.803 0.064 0.000 0.802 150 Q CB 1.808 30.578 28.738 0.053 0.000 1.444 150 Q HN 0.358 nan 8.270 nan 0.000 0.429 151 L N 1.285 122.559 121.223 0.085 0.000 2.499 151 L HA 0.307 4.646 4.340 -0.001 0.000 0.281 151 L C 0.407 177.324 176.870 0.079 0.000 1.234 151 L CA -0.173 54.723 54.840 0.094 0.000 0.839 151 L CB 0.281 42.396 42.059 0.094 0.000 1.104 151 L HN 0.847 nan 8.230 nan 0.000 0.500 152 A N 2.132 125.010 122.820 0.097 0.000 2.322 152 A HA 0.241 4.560 4.320 -0.001 0.000 0.269 152 A C 0.689 178.355 177.584 0.137 0.000 1.094 152 A CA -0.288 51.806 52.037 0.096 0.000 0.807 152 A CB 0.762 19.805 19.000 0.072 0.000 1.047 152 A HN 0.900 nan 8.150 nan 0.000 0.487 153 Q N -0.238 119.622 119.800 0.100 0.000 2.123 153 Q HA 0.013 4.352 4.340 -0.001 0.000 0.196 153 Q C 0.518 176.613 176.000 0.157 0.000 0.958 153 Q CA 1.410 57.266 55.803 0.087 0.000 0.841 153 Q CB -0.027 28.738 28.738 0.045 0.000 0.915 153 Q HN 0.923 nan 8.270 nan 0.000 0.455 154 T N -1.316 113.297 114.554 0.098 0.000 2.895 154 T HA 0.446 4.796 4.350 -0.001 0.000 0.283 154 T C -0.236 174.368 174.700 -0.159 0.000 1.014 154 T CA -0.949 61.125 62.100 -0.043 0.000 1.037 154 T CB 1.528 70.289 68.868 -0.179 0.000 1.006 154 T HN 0.011 nan 8.240 nan 0.000 0.468 155 L N 2.678 123.640 121.223 -0.435 0.000 2.578 155 L HA 0.193 4.533 4.340 -0.001 0.000 0.279 155 L C 0.059 176.699 176.870 -0.384 0.000 1.227 155 L CA 0.846 55.188 54.840 -0.830 0.000 0.900 155 L CB -0.078 41.551 42.059 -0.717 0.000 1.144 155 L HN 0.637 nan 8.230 nan 0.000 0.496 156 Q N 4.600 124.186 119.800 -0.357 0.000 2.297 156 Q HA 0.466 4.805 4.340 -0.001 0.000 0.268 156 Q C -1.084 174.846 176.000 -0.117 0.000 1.045 156 Q CA -0.588 55.127 55.803 -0.146 0.000 0.861 156 Q CB 2.061 30.746 28.738 -0.088 0.000 1.344 156 Q HN 0.761 nan 8.270 nan 0.000 0.452 157 Q N -0.823 118.977 119.800 0.001 0.000 2.389 157 Q HA 0.878 5.217 4.340 -0.001 0.000 0.277 157 Q C -1.740 174.371 176.000 0.185 0.000 1.082 157 Q CA -1.121 54.716 55.803 0.056 0.000 0.810 157 Q CB 2.283 31.095 28.738 0.123 0.000 1.374 157 Q HN 0.535 nan 8.270 nan 0.000 0.422 158 A N 1.831 124.794 122.820 0.239 0.000 2.455 158 A HA 0.469 4.789 4.320 -0.001 0.000 0.300 158 A C -2.090 175.592 177.584 0.164 0.000 1.040 158 A CA -0.640 51.527 52.037 0.216 0.000 0.697 158 A CB 1.267 20.336 19.000 0.114 0.000 1.265 158 A HN 0.711 nan 8.150 nan 0.000 0.407 159 Y N 3.016 123.255 120.300 -0.102 0.000 2.480 159 Y HA 0.520 5.070 4.550 -0.001 0.000 0.341 159 Y C -0.664 175.109 175.900 -0.212 0.000 1.031 159 Y CA -0.254 57.571 58.100 -0.458 0.000 1.295 159 Y CB 0.295 38.523 38.460 -0.386 0.000 1.162 159 Y HN 0.481 nan 8.280 nan 0.000 0.523 160 L N 10.085 130.977 121.223 -0.553 0.000 2.417 160 L HA 0.383 4.723 4.340 -0.001 0.000 0.259 160 L C -2.526 174.055 176.870 -0.482 0.000 1.023 160 L CA -2.070 52.548 54.840 -0.370 0.000 0.901 160 L CB 1.412 43.394 42.059 -0.129 0.000 1.227 160 L HN 0.517 nan 8.230 nan 0.000 0.454 161 P HA 0.063 nan 4.420 nan 0.000 0.269 161 P C 0.144 177.321 177.300 -0.205 0.000 1.209 161 P CA -0.098 62.764 63.100 -0.398 0.000 0.776 161 P CB 0.652 32.178 31.700 -0.290 0.000 0.876 162 T N -0.701 113.749 114.554 -0.173 0.000 2.856 162 T HA 0.282 4.632 4.350 -0.001 0.000 0.306 162 T C -0.055 174.610 174.700 -0.058 0.000 1.062 162 T CA -0.431 61.605 62.100 -0.106 0.000 1.083 162 T CB 0.127 68.927 68.868 -0.113 0.000 0.984 162 T HN 0.068 nan 8.240 nan 0.000 0.542 163 V N 3.603 123.503 119.914 -0.023 0.000 2.376 163 V HA 0.298 4.418 4.120 -0.001 0.000 0.287 163 V C -0.024 176.048 176.094 -0.036 0.000 1.015 163 V CA -1.121 61.159 62.300 -0.035 0.000 0.834 163 V CB 0.920 32.742 31.823 -0.000 0.000 1.001 163 V HN 1.155 nan 8.190 nan 0.000 0.428 164 D N 2.813 123.185 120.400 -0.047 0.000 2.362 164 D HA -0.098 4.542 4.640 -0.001 0.000 0.238 164 D C 1.102 177.410 176.300 0.012 0.000 1.212 164 D CA -0.092 53.906 54.000 -0.003 0.000 0.902 164 D CB 0.673 41.473 40.800 -0.000 0.000 1.180 164 D HN 0.442 nan 8.370 nan 0.000 0.445 165 Y N 1.202 121.476 120.300 -0.045 0.000 2.114 165 Y HA -0.284 4.266 4.550 -0.001 0.000 0.282 165 Y C 2.505 178.380 175.900 -0.042 0.000 1.165 165 Y CA 2.811 60.892 58.100 -0.032 0.000 1.148 165 Y CB -0.843 37.605 38.460 -0.020 0.000 0.972 165 Y HN 0.513 nan 8.280 nan 0.000 0.504 166 A N 0.320 123.078 122.820 -0.104 0.000 1.892 166 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 166 A C 2.364 179.795 177.584 -0.255 0.000 1.188 166 A CA 2.404 54.328 52.037 -0.187 0.000 0.631 166 A CB -1.174 17.791 19.000 -0.058 0.000 0.822 166 A HN 0.598 nan 8.150 nan 0.000 0.447 167 I N -1.564 118.852 120.570 -0.258 0.000 2.277 167 I HA -0.209 3.961 4.170 -0.001 0.000 0.243 167 I C 2.630 178.400 176.117 -0.578 0.000 1.094 167 I CA 0.967 62.019 61.300 -0.414 0.000 1.393 167 I CB -0.503 37.228 38.000 -0.448 0.000 1.078 167 I HN 0.501 nan 8.210 nan 0.000 0.417 168 c N 1.215 119.580 118.600 -0.392 0.000 2.411 168 c HA -0.096 4.473 4.570 -0.001 0.000 0.279 168 c C 2.436 176.519 174.090 -0.010 0.000 1.288 168 c CA 1.303 57.540 56.329 -0.153 0.000 1.764 168 c CB -1.138 41.386 42.510 0.024 0.000 1.974 168 c HN 0.578 nan 8.230 nan 0.000 0.498 169 S N -0.081 115.482 115.700 -0.229 0.000 3.697 169 S HA 0.201 4.671 4.470 -0.001 0.000 0.207 169 S C 0.948 175.483 174.600 -0.108 0.000 1.459 169 S CA 0.798 58.870 58.200 -0.213 0.000 1.122 169 S CB -0.004 62.795 63.200 -0.669 0.000 1.311 169 S HN 0.697 nan 8.310 nan 0.000 0.487 170 S N 0.298 116.049 115.700 0.086 0.000 2.413 170 S HA -0.319 4.150 4.470 -0.001 0.000 0.299 170 S C 0.615 175.148 174.600 -0.112 0.000 1.395 170 S CA 2.291 60.493 58.200 0.003 0.000 1.381 170 S CB -0.890 62.330 63.200 0.034 0.000 1.679 170 S HN 0.854 nan 8.310 nan 0.000 0.753 171 Y N -1.890 118.362 120.300 -0.081 0.000 2.854 171 Y HA 0.396 4.946 4.550 -0.001 0.000 0.174 171 Y C 1.738 177.530 175.900 -0.179 0.000 0.895 171 Y CA 0.449 58.473 58.100 -0.126 0.000 1.392 171 Y CB -0.800 37.658 38.460 -0.003 0.000 1.071 171 Y HN 0.218 nan 8.280 nan 0.000 0.446 172 W N 0.337 121.764 121.300 0.212 0.000 3.114 172 W HA 0.359 5.019 4.660 -0.001 0.000 0.279 172 W C 1.237 177.811 176.519 0.090 0.000 1.277 172 W CA 0.826 58.253 57.345 0.137 0.000 1.630 172 W CB -0.152 29.405 29.460 0.162 0.000 1.087 172 W HN 0.634 nan 8.180 nan 0.000 0.637 173 G N 1.238 110.189 108.800 0.252 0.000 2.582 173 G HA2 -0.446 3.513 3.960 -0.001 0.000 0.288 173 G HA3 -0.446 3.513 3.960 -0.001 0.000 0.288 173 G C 1.125 176.111 174.900 0.143 0.000 1.247 173 G CA 1.037 46.224 45.100 0.145 0.000 0.972 173 G HN 0.427 nan 8.290 nan 0.000 0.557 174 S N -1.133 114.637 115.700 0.117 0.000 2.547 174 S HA 0.005 4.474 4.470 -0.001 0.000 0.235 174 S C 2.079 176.761 174.600 0.138 0.000 0.980 174 S CA 2.128 60.395 58.200 0.111 0.000 0.941 174 S CB -0.386 62.862 63.200 0.080 0.000 0.763 174 S HN 1.002 nan 8.310 nan 0.000 0.532 175 T N 1.926 116.594 114.554 0.190 0.000 2.788 175 T HA 0.043 4.392 4.350 -0.001 0.000 0.268 175 T C 0.770 175.572 174.700 0.170 0.000 1.044 175 T CA 0.898 63.109 62.100 0.186 0.000 1.139 175 T CB -0.290 68.789 68.868 0.351 0.000 0.867 175 T HN 0.287 nan 8.240 nan 0.000 0.454 176 V N 2.510 122.548 119.914 0.206 0.000 2.607 176 V HA 0.296 4.416 4.120 -0.001 0.000 0.289 176 V C 0.159 176.399 176.094 0.242 0.000 1.053 176 V CA -0.467 61.932 62.300 0.166 0.000 0.996 176 V CB 1.387 33.283 31.823 0.122 0.000 0.995 176 V HN 0.181 nan 8.190 nan 0.000 0.476 177 K N 2.743 123.260 120.400 0.196 0.000 2.306 177 K HA 0.364 4.684 4.320 -0.001 0.000 0.236 177 K C 0.601 177.226 176.600 0.042 0.000 1.013 177 K CA -0.942 55.434 56.287 0.150 0.000 0.857 177 K CB 0.891 33.404 32.500 0.021 0.000 1.214 177 K HN 0.449 nan 8.250 nan 0.000 0.449 178 N N 0.299 118.840 118.700 -0.266 0.000 2.550 178 N HA -0.115 4.625 4.740 -0.001 0.000 0.186 178 N C 0.645 176.031 175.510 -0.206 0.000 1.110 178 N CA 0.789 53.565 53.050 -0.457 0.000 0.912 178 N CB 0.139 38.236 38.487 -0.650 0.000 0.968 178 N HN 0.504 nan 8.380 nan 0.000 0.448 179 S N -1.285 114.329 115.700 -0.144 0.000 2.671 179 S HA 0.254 4.724 4.470 -0.001 0.000 0.220 179 S C 0.395 174.994 174.600 -0.002 0.000 0.951 179 S CA -0.302 57.833 58.200 -0.108 0.000 0.932 179 S CB -0.237 62.855 63.200 -0.180 0.000 0.777 179 S HN 0.130 nan 8.310 nan 0.000 0.508 180 M N 0.780 120.382 119.600 0.003 0.000 2.690 180 M HA 0.575 5.054 4.480 -0.001 0.000 0.302 180 M C -1.383 174.947 176.300 0.050 0.000 1.234 180 M CA -0.812 54.508 55.300 0.034 0.000 0.853 180 M CB 2.550 35.153 32.600 0.005 0.000 1.748 180 M HN -0.134 nan 8.290 nan 0.000 0.469 181 V N 0.685 120.645 119.914 0.076 0.000 2.540 181 V HA 0.470 4.589 4.120 -0.001 0.000 0.302 181 V C -0.941 175.239 176.094 0.143 0.000 1.035 181 V CA -0.733 61.615 62.300 0.080 0.000 0.873 181 V CB 1.860 33.701 31.823 0.031 0.000 0.992 181 V HN 0.966 nan 8.190 nan 0.000 0.428 182 c N 3.729 122.390 118.600 0.102 0.000 2.376 182 c HA 0.973 5.542 4.570 -0.001 0.000 0.335 182 c C 0.432 174.606 174.090 0.140 0.000 1.229 182 c CA -0.522 55.889 56.329 0.136 0.000 1.867 182 c CB 0.721 43.300 42.510 0.115 0.000 2.319 182 c HN 1.055 nan 8.230 nan 0.000 0.515 183 A N 2.137 125.094 122.820 0.227 0.000 2.547 183 A HA 0.894 5.214 4.320 -0.001 0.000 0.297 183 A C 0.074 177.740 177.584 0.138 0.000 1.056 183 A CA 0.505 52.613 52.037 0.119 0.000 0.688 183 A CB 0.874 19.877 19.000 0.005 0.000 1.282 183 A HN 2.435 nan 8.150 nan 0.000 0.400 184 G N 1.060 109.888 108.800 0.046 0.000 2.603 184 G HA2 0.411 4.370 3.960 -0.001 0.000 0.245 184 G HA3 0.411 4.370 3.960 -0.001 0.000 0.245 184 G C 1.470 176.423 174.900 0.089 0.000 1.195 184 G CA 1.497 46.626 45.100 0.047 0.000 0.953 184 G HN 2.873 nan 8.290 nan 0.000 0.566 185 G N -0.210 108.646 108.800 0.093 0.000 2.136 185 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.242 185 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.242 185 G C 0.769 175.688 174.900 0.031 0.000 0.989 185 G CA 1.483 46.631 45.100 0.079 0.000 0.682 185 G HN 2.245 nan 8.290 nan 0.000 0.522 186 D N -0.157 120.262 120.400 0.032 0.000 2.340 186 D HA 0.352 4.992 4.640 -0.001 0.000 0.220 186 D C 1.748 178.051 176.300 0.004 0.000 1.039 186 D CA 0.627 54.639 54.000 0.019 0.000 0.866 186 D CB -0.600 40.218 40.800 0.031 0.000 0.913 186 D HN 1.614 nan 8.370 nan 0.000 0.523 187 G N 0.932 109.731 108.800 -0.001 0.000 2.137 187 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.237 187 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.237 187 G C 0.090 174.994 174.900 0.006 0.000 1.002 187 G CA -0.148 44.947 45.100 -0.009 0.000 0.702 187 G HN 0.459 nan 8.290 nan 0.000 0.515 188 R N -0.136 120.389 120.500 0.043 0.000 2.465 188 R HA 0.231 4.570 4.340 -0.001 0.000 0.273 188 R C 0.626 176.957 176.300 0.052 0.000 0.952 188 R CA 1.586 57.718 56.100 0.052 0.000 1.103 188 R CB 0.197 30.533 30.300 0.061 0.000 0.861 188 R HN 0.784 nan 8.270 nan 0.000 0.425 189 S N -0.092 115.642 115.700 0.057 0.000 2.645 189 S HA 0.448 4.918 4.470 -0.001 0.000 0.268 189 S C -0.639 173.996 174.600 0.058 0.000 1.110 189 S CA -0.361 57.876 58.200 0.061 0.000 0.823 189 S CB 1.074 64.306 63.200 0.054 0.000 1.091 189 S HN 0.751 nan 8.310 nan 0.000 0.466 190 G N 0.149 108.975 108.800 0.043 0.000 2.562 190 G HA2 0.618 4.578 3.960 -0.001 0.000 0.275 190 G HA3 0.618 4.578 3.960 -0.001 0.000 0.275 190 G C -0.234 174.685 174.900 0.032 0.000 1.196 190 G CA -0.046 45.071 45.100 0.028 0.000 0.908 190 G HN 1.035 nan 8.290 nan 0.000 0.524 191 c N -1.421 117.209 118.600 0.050 0.000 3.320 191 c HA 0.515 5.084 4.570 -0.001 0.000 0.335 191 c C -0.673 173.474 174.090 0.095 0.000 1.430 191 c CA -0.734 55.636 56.329 0.068 0.000 1.271 191 c CB 1.186 43.737 42.510 0.070 0.000 1.609 191 c HN 0.815 nan 8.230 nan 0.000 0.457 192 Q N 0.860 120.723 119.800 0.105 0.000 2.304 192 Q HA 0.396 4.736 4.340 -0.001 0.000 0.315 192 Q C 1.030 177.133 176.000 0.171 0.000 1.075 192 Q CA 2.217 58.100 55.803 0.133 0.000 0.988 192 Q CB 0.081 28.892 28.738 0.121 0.000 1.146 192 Q HN 1.497 nan 8.270 nan 0.000 0.383 193 G N 2.415 111.340 108.800 0.208 0.000 2.232 193 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.226 193 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.226 193 G C 0.514 175.627 174.900 0.355 0.000 0.996 193 G CA 0.138 45.423 45.100 0.309 0.000 0.626 193 G HN 0.619 nan 8.290 nan 0.000 0.509 194 D N 1.019 121.553 120.400 0.224 0.000 2.327 194 D HA 0.193 4.833 4.640 -0.001 0.000 0.205 194 D C 1.402 177.786 176.300 0.140 0.000 0.989 194 D CA 0.741 54.849 54.000 0.181 0.000 0.873 194 D CB 0.053 40.917 40.800 0.107 0.000 0.955 194 D HN 0.349 nan 8.370 nan 0.000 0.515 195 S N -0.309 115.470 115.700 0.132 0.000 2.599 195 S HA 0.215 4.685 4.470 -0.001 0.000 0.303 195 S C 1.589 176.194 174.600 0.008 0.000 1.267 195 S CA 0.964 59.224 58.200 0.099 0.000 1.055 195 S CB 0.638 63.965 63.200 0.211 0.000 0.790 195 S HN 0.500 nan 8.310 nan 0.000 0.500 196 G N 2.221 110.998 108.800 -0.039 0.000 2.267 196 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.257 196 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.257 196 G C 0.470 175.381 174.900 0.019 0.000 0.998 196 G CA 0.137 45.202 45.100 -0.059 0.000 0.620 196 G HN 1.151 nan 8.290 nan 0.000 0.529 197 G N 0.846 109.684 108.800 0.063 0.000 2.621 197 G HA2 0.610 4.570 3.960 -0.001 0.000 0.271 197 G HA3 0.610 4.570 3.960 -0.001 0.000 0.271 197 G C -1.876 173.039 174.900 0.025 0.000 1.236 197 G CA -0.196 44.944 45.100 0.067 0.000 0.958 197 G HN 0.400 nan 8.290 nan 0.000 0.512 198 P HA 0.327 nan 4.420 nan 0.000 0.282 198 P C -1.158 175.904 177.300 -0.397 0.000 1.259 198 P CA -0.551 62.373 63.100 -0.293 0.000 0.826 198 P CB 2.002 33.363 31.700 -0.566 0.000 1.064 199 L N 3.339 124.289 121.223 -0.454 0.000 2.342 199 L HA 0.382 4.722 4.340 -0.001 0.000 0.276 199 L C -0.480 176.167 176.870 -0.372 0.000 0.997 199 L CA -0.434 54.092 54.840 -0.525 0.000 0.838 199 L CB 0.326 41.809 42.059 -0.961 0.000 1.224 199 L HN 0.348 nan 8.230 nan 0.000 0.416 200 H N 4.376 123.389 119.070 -0.095 0.000 2.552 200 H HA 0.408 4.964 4.556 -0.001 0.000 0.311 200 H C -0.815 174.672 175.328 0.265 0.000 1.071 200 H CA -0.505 55.626 56.048 0.139 0.000 1.307 200 H CB 1.129 30.972 29.762 0.135 0.000 1.416 200 H HN 0.583 nan 8.280 nan 0.000 0.464 201 c N 4.177 122.971 118.600 0.324 0.000 2.455 201 c HA 0.184 4.753 4.570 -0.001 0.000 0.320 201 c C 0.372 174.427 174.090 -0.060 0.000 1.226 201 c CA -0.960 55.410 56.329 0.068 0.000 1.569 201 c CB 1.196 43.524 42.510 -0.303 0.000 2.200 201 c HN 0.646 nan 8.230 nan 0.000 0.491 202 L N 4.356 125.393 121.223 -0.309 0.000 2.369 202 L HA 0.580 4.919 4.340 -0.001 0.000 0.279 202 L C -0.502 176.212 176.870 -0.260 0.000 1.108 202 L CA 0.736 55.229 54.840 -0.579 0.000 0.852 202 L CB 0.288 41.936 42.059 -0.685 0.000 1.169 202 L HN 0.564 nan 8.230 nan 0.000 0.452 203 V N 5.383 125.198 119.914 -0.165 0.000 2.569 203 V HA 0.358 4.477 4.120 -0.001 0.000 0.301 203 V C 0.178 176.248 176.094 -0.040 0.000 1.044 203 V CA -0.921 61.336 62.300 -0.071 0.000 0.874 203 V CB 1.388 33.218 31.823 0.011 0.000 1.002 203 V HN 0.870 nan 8.190 nan 0.000 0.424 204 N N 3.613 122.290 118.700 -0.037 0.000 2.740 204 N HA -0.223 4.516 4.740 -0.001 0.000 0.248 204 N C 1.124 176.620 175.510 -0.024 0.000 1.062 204 N CA 0.609 53.647 53.050 -0.020 0.000 0.704 204 N CB -0.734 37.753 38.487 -0.001 0.000 0.968 204 N HN 1.490 nan 8.380 nan 0.000 0.547 205 G N -0.496 108.275 108.800 -0.049 0.000 2.189 205 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.267 205 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.267 205 G C -0.149 174.732 174.900 -0.032 0.000 0.975 205 G CA 0.892 45.967 45.100 -0.041 0.000 0.644 205 G HN 0.630 nan 8.290 nan 0.000 0.537 206 Q N -0.580 119.198 119.800 -0.037 0.000 2.340 206 Q HA 0.615 4.955 4.340 -0.001 0.000 0.268 206 Q C -0.968 175.046 176.000 0.024 0.000 1.031 206 Q CA -1.045 54.777 55.803 0.031 0.000 0.804 206 Q CB 1.175 29.947 28.738 0.057 0.000 1.286 206 Q HN 0.245 nan 8.270 nan 0.000 0.448 207 Y N 1.110 121.487 120.300 0.127 0.000 2.335 207 Y HA 0.509 5.059 4.550 -0.001 0.000 0.331 207 Y C 0.269 176.303 175.900 0.223 0.000 1.094 207 Y CA 0.208 58.432 58.100 0.207 0.000 1.253 207 Y CB 1.585 40.209 38.460 0.274 0.000 1.203 207 Y HN 0.660 nan 8.280 nan 0.000 0.508 208 A N 2.268 125.323 122.820 0.392 0.000 2.454 208 A HA 0.706 5.026 4.320 -0.001 0.000 0.302 208 A C -1.447 176.346 177.584 0.349 0.000 1.079 208 A CA -0.814 51.412 52.037 0.315 0.000 0.731 208 A CB 1.058 20.193 19.000 0.225 0.000 1.299 208 A HN 0.457 nan 8.150 nan 0.000 0.413 209 V N 3.426 123.448 119.914 0.180 0.000 2.356 209 V HA 0.140 4.260 4.120 -0.001 0.000 0.258 209 V C 0.855 176.949 176.094 0.000 0.000 1.065 209 V CA 0.105 62.444 62.300 0.064 0.000 0.935 209 V CB -0.565 31.262 31.823 0.007 0.000 1.061 209 V HN 0.999 nan 8.190 nan 0.000 0.484 210 H N 3.083 122.111 119.070 -0.070 0.000 2.562 210 H HA 0.253 4.808 4.556 -0.001 0.000 0.267 210 H C 1.093 176.363 175.328 -0.096 0.000 0.959 210 H CA 0.687 56.693 56.048 -0.070 0.000 1.204 210 H CB 1.302 31.012 29.762 -0.087 0.000 1.430 210 H HN 0.687 nan 8.280 nan 0.000 0.545 211 G N 0.329 109.090 108.800 -0.064 0.000 2.660 211 G HA2 0.445 4.405 3.960 -0.001 0.000 0.294 211 G HA3 0.445 4.405 3.960 -0.001 0.000 0.294 211 G C -1.444 173.480 174.900 0.041 0.000 1.369 211 G CA -0.357 44.716 45.100 -0.044 0.000 0.912 211 G HN -0.017 nan 8.290 nan 0.000 0.479 212 V N 1.195 121.201 119.914 0.154 0.000 2.378 212 V HA 0.333 4.453 4.120 -0.001 0.000 0.288 212 V C 0.399 176.614 176.094 0.201 0.000 1.016 212 V CA -0.674 61.698 62.300 0.119 0.000 0.840 212 V CB 1.373 33.202 31.823 0.009 0.000 0.994 212 V HN 0.830 nan 8.190 nan 0.000 0.431 213 T N 3.502 118.192 114.554 0.227 0.000 2.822 213 T HA 0.013 4.363 4.350 -0.001 0.000 0.288 213 T C 1.071 175.728 174.700 -0.072 0.000 0.991 213 T CA 0.974 63.039 62.100 -0.059 0.000 1.176 213 T CB 0.815 69.666 68.868 -0.029 0.000 0.951 213 T HN 0.823 nan 8.240 nan 0.000 0.526 214 S N 2.603 118.184 115.700 -0.200 0.000 2.811 214 S HA 0.462 4.932 4.470 -0.001 0.000 0.237 214 S C -0.038 174.626 174.600 0.108 0.000 1.038 214 S CA -0.317 57.913 58.200 0.049 0.000 0.881 214 S CB 0.176 63.410 63.200 0.057 0.000 0.815 214 S HN 0.691 nan 8.310 nan 0.000 0.582 215 F N -0.151 119.659 119.950 -0.234 0.000 2.741 215 F HA 0.705 5.232 4.527 -0.001 0.000 0.313 215 F C -0.182 175.514 175.800 -0.173 0.000 1.153 215 F CA -0.607 57.271 58.000 -0.204 0.000 0.931 215 F CB 1.172 40.044 39.000 -0.213 0.000 1.335 215 F HN 0.035 nan 8.300 nan 0.000 0.460 216 V N -0.710 119.347 119.914 0.240 0.000 5.598 216 V HA 0.591 4.711 4.120 -0.001 0.000 0.109 216 V C 0.807 177.248 176.094 0.578 0.000 0.868 216 V CA -0.290 62.202 62.300 0.321 0.000 1.370 216 V CB 0.508 32.430 31.823 0.164 0.000 2.450 216 V HN 0.852 nan 8.190 nan 0.000 0.366 217 R N -0.595 119.991 120.500 0.143 0.000 2.344 217 R HA 0.510 4.849 4.340 -0.001 0.000 0.209 217 R C 1.960 178.286 176.300 0.044 0.000 0.886 217 R CA 0.197 56.346 56.100 0.082 0.000 1.040 217 R CB 0.377 30.711 30.300 0.058 0.000 1.114 217 R HN 0.514 nan 8.270 nan 0.000 0.547 218 L N -0.182 121.054 121.223 0.022 0.000 2.313 218 L HA 0.168 4.508 4.340 -0.001 0.000 0.214 218 L C 0.941 177.815 176.870 0.007 0.000 1.119 218 L CA 0.470 55.308 54.840 -0.003 0.000 0.809 218 L CB 0.113 42.149 42.059 -0.039 0.000 0.933 218 L HN 0.216 nan 8.230 nan 0.000 0.449 219 G N -2.653 106.163 108.800 0.026 0.000 2.339 219 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.302 219 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.302 219 G C -0.729 174.202 174.900 0.051 0.000 1.425 219 G CA -0.639 44.480 45.100 0.032 0.000 0.899 219 G HN -0.208 nan 8.290 nan 0.000 0.619 220 c N 0.286 118.916 118.600 0.051 0.000 2.511 220 c HA 0.509 5.079 4.570 -0.001 0.000 0.300 220 c C 0.631 174.751 174.090 0.050 0.000 1.393 220 c CA 0.497 56.862 56.329 0.059 0.000 1.637 220 c CB -2.513 40.030 42.510 0.055 0.000 1.637 220 c HN 1.006 nan 8.230 nan 0.000 0.595 221 V N -0.757 119.149 119.914 -0.014 0.000 2.402 221 V HA -0.017 4.102 4.120 -0.001 0.000 0.262 221 V C -0.040 175.999 176.094 -0.092 0.000 1.828 221 V CA -0.647 61.616 62.300 -0.060 0.000 0.730 221 V CB -0.423 31.345 31.823 -0.091 0.000 1.288 221 V HN 0.276 nan 8.190 nan 0.000 0.484 222 T N 6.224 120.715 114.554 -0.105 0.000 2.908 222 T HA 0.302 4.651 4.350 -0.001 0.000 0.301 222 T C 0.999 175.553 174.700 -0.245 0.000 1.019 222 T CA 0.874 62.893 62.100 -0.134 0.000 1.152 222 T CB 0.062 68.860 68.868 -0.118 0.000 0.966 222 T HN 0.848 nan 8.240 nan 0.000 0.540 223 R N 0.490 120.809 120.500 -0.301 0.000 3.951 223 R HA -0.124 4.215 4.340 -0.001 0.000 0.352 223 R C -0.412 175.587 176.300 -0.502 0.000 1.178 223 R CA 0.638 56.359 56.100 -0.631 0.000 0.949 223 R CB -0.830 28.941 30.300 -0.881 0.000 1.452 223 R HN 0.423 nan 8.270 nan 0.000 0.540 224 K N 0.398 120.626 120.400 -0.286 0.000 2.954 224 K HA 0.251 4.570 4.320 -0.001 0.000 0.171 224 K C -2.391 174.301 176.600 0.154 0.000 1.079 224 K CA -1.598 54.477 56.287 -0.353 0.000 0.908 224 K CB 1.497 33.717 32.500 -0.467 0.000 1.142 224 K HN 0.088 nan 8.250 nan 0.000 0.613 225 P HA -0.024 nan 4.420 nan 0.000 0.269 225 P C -0.145 177.354 177.300 0.332 0.000 1.217 225 P CA 0.054 63.350 63.100 0.326 0.000 0.783 225 P CB 0.473 32.366 31.700 0.322 0.000 0.898 226 T N 1.045 115.677 114.554 0.130 0.000 2.928 226 T HA 0.180 4.530 4.350 -0.001 0.000 0.305 226 T C 0.308 174.783 174.700 -0.375 0.000 1.035 226 T CA -0.042 61.969 62.100 -0.148 0.000 1.145 226 T CB 0.053 68.793 68.868 -0.214 0.000 0.963 226 T HN 0.117 nan 8.240 nan 0.000 0.545 227 V N 4.289 123.703 119.914 -0.833 0.000 2.435 227 V HA 0.590 4.710 4.120 -0.001 0.000 0.290 227 V C -0.545 174.981 176.094 -0.946 0.000 1.030 227 V CA -0.749 60.985 62.300 -0.942 0.000 0.881 227 V CB 0.874 31.609 31.823 -1.813 0.000 0.983 227 V HN 0.749 nan 8.190 nan 0.000 0.445 228 F N 0.566 120.322 119.950 -0.323 0.000 2.577 228 F HA 0.509 5.036 4.527 -0.000 0.000 0.318 228 F C 0.719 176.444 175.800 -0.125 0.000 1.065 228 F CA -0.858 57.032 58.000 -0.183 0.000 0.929 228 F CB 1.827 40.756 39.000 -0.118 0.000 1.237 228 F HN 0.293 nan 8.300 nan 0.000 0.468 229 T N 1.571 116.185 114.554 0.100 0.000 2.870 229 T HA 0.132 4.481 4.350 -0.001 0.000 0.300 229 T C 0.133 174.897 174.700 0.106 0.000 0.989 229 T CA -0.366 61.764 62.100 0.050 0.000 1.139 229 T CB 0.297 69.118 68.868 -0.079 0.000 0.920 229 T HN 0.456 nan 8.240 nan 0.000 0.537 230 R N 3.720 124.305 120.500 0.142 0.000 2.291 230 R HA 0.193 4.532 4.340 -0.001 0.000 0.333 230 R C 1.023 177.442 176.300 0.198 0.000 1.082 230 R CA -0.258 55.920 56.100 0.130 0.000 0.948 230 R CB -0.132 30.215 30.300 0.079 0.000 1.009 230 R HN 0.519 nan 8.270 nan 0.000 0.460 231 V N 3.098 123.086 119.914 0.123 0.000 2.332 231 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 231 V C 2.172 178.341 176.094 0.125 0.000 1.055 231 V CA 2.351 64.730 62.300 0.131 0.000 1.038 231 V CB -0.476 31.360 31.823 0.022 0.000 0.651 231 V HN 0.951 nan 8.190 nan 0.000 0.450 232 S N 0.733 116.445 115.700 0.021 0.000 2.500 232 S HA -0.027 4.443 4.470 -0.001 0.000 0.239 232 S C 1.764 176.353 174.600 -0.018 0.000 0.989 232 S CA 1.067 59.257 58.200 -0.017 0.000 0.951 232 S CB -0.328 62.841 63.200 -0.052 0.000 0.759 232 S HN 0.598 nan 8.310 nan 0.000 0.523 233 A N -0.287 122.515 122.820 -0.030 0.000 2.218 233 A HA 0.386 4.706 4.320 -0.001 0.000 0.209 233 A C 0.921 178.237 177.584 -0.447 0.000 1.168 233 A CA 0.058 51.941 52.037 -0.257 0.000 0.804 233 A CB -0.347 18.419 19.000 -0.390 0.000 0.834 233 A HN 0.635 nan 8.150 nan 0.000 0.482 234 Y N -1.035 119.302 120.300 0.063 0.000 2.682 234 Y HA 0.260 4.810 4.550 -0.001 0.000 0.251 234 Y C 1.486 177.505 175.900 0.199 0.000 1.172 234 Y CA -0.886 57.317 58.100 0.172 0.000 1.186 234 Y CB 0.306 38.888 38.460 0.203 0.000 1.216 234 Y HN 0.124 nan 8.280 nan 0.000 0.540 235 I N -0.551 120.127 120.570 0.180 0.000 2.163 235 I HA -0.293 3.877 4.170 -0.001 0.000 0.243 235 I C 2.100 178.271 176.117 0.089 0.000 1.085 235 I CA 1.417 62.781 61.300 0.107 0.000 1.347 235 I CB -1.184 36.838 38.000 0.037 0.000 1.044 235 I HN 0.145 nan 8.210 nan 0.000 0.408 236 S N -0.251 115.504 115.700 0.093 0.000 2.368 236 S HA -0.227 4.243 4.470 -0.001 0.000 0.225 236 S C 1.687 176.343 174.600 0.092 0.000 1.030 236 S CA 1.300 59.539 58.200 0.065 0.000 0.999 236 S CB -0.479 62.757 63.200 0.059 0.000 0.844 236 S HN 0.601 nan 8.310 nan 0.000 0.459 237 W N 2.375 123.696 121.300 0.035 0.000 2.335 237 W HA -0.099 4.561 4.660 -0.001 0.000 0.311 237 W C 1.700 178.208 176.519 -0.018 0.000 1.213 237 W CA 1.123 58.492 57.345 0.041 0.000 1.274 237 W CB -0.600 28.981 29.460 0.201 0.000 1.148 237 W HN 0.192 nan 8.180 nan 0.000 0.498 238 I N 1.098 121.660 120.570 -0.014 0.000 2.163 238 I HA -0.423 3.746 4.170 -0.001 0.000 0.243 238 I C 2.214 178.084 176.117 -0.411 0.000 1.085 238 I CA 1.785 62.901 61.300 -0.307 0.000 1.347 238 I CB -0.861 37.120 38.000 -0.032 0.000 1.044 238 I HN 0.067 nan 8.210 nan 0.000 0.408 239 N N 1.003 119.561 118.700 -0.237 0.000 2.166 239 N HA -0.162 4.577 4.740 -0.001 0.000 0.186 239 N C 1.507 176.850 175.510 -0.277 0.000 1.019 239 N CA 1.421 54.333 53.050 -0.231 0.000 0.856 239 N CB -0.710 37.701 38.487 -0.127 0.000 0.993 239 N HN 0.505 nan 8.380 nan 0.000 0.426 240 N N 0.178 118.711 118.700 -0.278 0.000 2.120 240 N HA -0.089 4.650 4.740 -0.001 0.000 0.188 240 N C 1.732 177.022 175.510 -0.368 0.000 1.024 240 N CA 0.828 53.718 53.050 -0.266 0.000 0.852 240 N CB 0.090 38.449 38.487 -0.214 0.000 1.003 240 N HN -0.044 nan 8.380 nan 0.000 0.424 241 V N 1.729 121.285 119.914 -0.598 0.000 2.295 241 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 241 V C 2.111 177.842 176.094 -0.605 0.000 1.049 241 V CA 1.467 63.380 62.300 -0.645 0.000 1.024 241 V CB -0.440 30.791 31.823 -0.987 0.000 0.648 241 V HN 0.302 nan 8.190 nan 0.000 0.447 242 I N 0.471 120.577 120.570 -0.773 0.000 2.226 242 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 242 I C 2.596 178.530 176.117 -0.304 0.000 1.100 242 I CA 1.500 62.328 61.300 -0.787 0.000 1.374 242 I CB -0.548 36.972 38.000 -0.800 0.000 1.057 242 I HN 0.295 nan 8.210 nan 0.000 0.413 243 A N 0.437 123.110 122.820 -0.246 0.000 2.015 243 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 243 A C 2.355 179.892 177.584 -0.079 0.000 1.163 243 A CA 1.823 53.784 52.037 -0.127 0.000 0.646 243 A CB -0.518 18.410 19.000 -0.120 0.000 0.806 243 A HN 0.522 nan 8.150 nan 0.000 0.448 244 S N -1.073 114.566 115.700 -0.102 0.000 2.548 244 S HA 0.176 4.646 4.470 -0.001 0.000 0.215 244 S C 0.384 174.990 174.600 0.010 0.000 0.976 244 S CA -0.082 58.087 58.200 -0.051 0.000 0.908 244 S CB -0.225 62.930 63.200 -0.075 0.000 0.781 244 S HN 0.537 nan 8.310 nan 0.000 0.519 245 N N 0.000 118.740 118.700 0.067 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.172 53.050 0.204 0.000 0.885 245 N CB 0.000 38.727 38.487 0.399 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667