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 2zec_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HGPYWMHFcG GSLIHPQWVL TAAHcVGPDV DATA SEQUENCE KDLAALRVQL REQHLYYQDQ LLPVSRIIVH PQFYTAQIGA DIALLELEEP DATA SEQUENCE VKVSSHVHTV TLPPASETFP PGMPcWVTGW GDVDNDERLP PPFPLKQVKV DATA SEQUENCE PIMENHIcDA KYHLGAYTGD DVRIVRDDML cAGNTRRDSc QGDSGGPLVc DATA SEQUENCE KVNGTWLQAG VVSWGEGcAQ PNRPGIYTRV TYYLDWIHHY VPK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.123 176.117 0.009 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 16 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 17 V N 5.049 124.967 119.914 0.007 0.000 2.407 17 V HA 0.829 4.949 4.120 0.000 0.000 0.278 17 V C 0.956 177.052 176.094 0.004 0.000 1.037 17 V CA 0.720 63.025 62.300 0.008 0.000 0.900 17 V CB 0.827 32.653 31.823 0.005 0.000 0.983 17 V HN 1.160 nan 8.190 nan 0.000 0.459 18 G N 3.748 112.553 108.800 0.008 0.000 2.645 18 G HA2 0.323 4.283 3.960 0.000 0.000 0.239 18 G HA3 0.323 4.283 3.960 0.000 0.000 0.239 18 G C 0.561 175.471 174.900 0.016 0.000 1.331 18 G CA -0.315 44.791 45.100 0.009 0.000 0.890 18 G HN 2.382 nan 8.290 nan 0.000 0.572 19 G N -1.374 107.441 108.800 0.025 0.000 2.598 19 G HA2 0.411 4.371 3.960 0.000 0.000 0.244 19 G HA3 0.411 4.371 3.960 0.000 0.000 0.244 19 G C 0.012 174.943 174.900 0.051 0.000 1.302 19 G CA 1.554 46.684 45.100 0.049 0.000 0.903 19 G HN 2.719 nan 8.290 nan 0.000 0.575 20 Q N -1.026 118.811 119.800 0.062 0.000 2.648 20 Q HA 0.625 4.965 4.340 0.000 0.000 0.300 20 Q C -0.463 175.560 176.000 0.039 0.000 0.954 20 Q CA -0.358 55.477 55.803 0.053 0.000 0.757 20 Q CB 1.416 30.196 28.738 0.070 0.000 1.482 20 Q HN 0.953 nan 8.270 nan 0.000 0.437 21 E N 0.711 120.927 120.200 0.027 0.000 2.376 21 E HA 0.389 4.739 4.350 0.000 0.000 0.266 21 E C -0.687 175.920 176.600 0.013 0.000 1.009 21 E CA 0.045 56.448 56.400 0.005 0.000 0.902 21 E CB 0.794 30.497 29.700 0.006 0.000 0.972 21 E HN 0.600 nan 8.360 nan 0.000 0.439 22 A N 5.635 128.459 122.820 0.006 0.000 2.462 22 A HA 0.305 4.625 4.320 0.000 0.000 0.243 22 A C -2.216 175.343 177.584 -0.042 0.000 1.076 22 A CA -1.248 50.819 52.037 0.050 0.000 0.773 22 A CB 0.025 19.123 19.000 0.162 0.000 1.010 22 A HN 0.593 nan 8.150 nan 0.000 0.493 23 P HA 0.153 nan 4.420 nan 0.000 0.269 23 P C 0.366 177.568 177.300 -0.165 0.000 1.215 23 P CA -0.093 62.929 63.100 -0.131 0.000 0.780 23 P CB 0.452 32.044 31.700 -0.180 0.000 0.898 24 R N 0.713 121.145 120.500 -0.113 0.000 2.280 24 R HA -0.043 4.297 4.340 0.000 0.000 0.207 24 R C 1.656 177.902 176.300 -0.090 0.000 1.043 24 R CA 1.323 57.375 56.100 -0.081 0.000 1.006 24 R CB -0.327 29.960 30.300 -0.021 0.000 0.885 24 R HN 0.562 nan 8.270 nan 0.000 0.467 25 S N -0.346 115.251 115.700 -0.171 0.000 2.524 25 S HA 0.120 4.590 4.470 0.000 0.000 0.216 25 S C 0.437 174.787 174.600 -0.416 0.000 0.987 25 S CA -0.223 57.847 58.200 -0.217 0.000 0.909 25 S CB 0.310 63.395 63.200 -0.191 0.000 0.781 25 S HN 0.028 nan 8.310 nan 0.000 0.521 26 K N 0.680 120.707 120.400 -0.622 0.000 2.098 26 K HA 0.291 4.611 4.320 0.000 0.000 0.261 26 K C -0.827 175.051 176.600 -1.203 0.000 0.987 26 K CA -0.702 54.869 56.287 -1.194 0.000 0.916 26 K CB 0.403 31.870 32.500 -1.723 0.000 1.039 26 K HN 0.475 nan 8.250 nan 0.000 0.455 27 W N 0.245 120.917 121.300 -1.046 0.000 5.563 27 W HA -0.113 4.547 4.660 -0.000 0.000 0.396 27 W C -1.618 174.123 176.519 -1.298 0.000 1.519 27 W CA -0.634 55.801 57.345 -1.516 0.000 0.953 27 W CB -1.895 27.025 29.460 -0.900 0.000 2.691 27 W HN 0.560 nan 8.180 nan 0.000 1.444 28 P HA -0.173 nan 4.420 nan 0.000 0.228 28 P C 1.112 178.195 177.300 -0.361 0.000 1.151 28 P CA 2.127 64.890 63.100 -0.563 0.000 0.770 28 P CB -0.240 31.120 31.700 -0.567 0.000 0.786 29 W N -0.508 120.712 121.300 -0.134 0.000 3.197 29 W HA 0.382 5.043 4.660 0.000 0.000 0.274 29 W C 0.634 177.153 176.519 0.001 0.000 1.297 29 W CA -0.598 56.708 57.345 -0.065 0.000 1.662 29 W CB -1.415 28.012 29.460 -0.055 0.000 1.106 29 W HN -0.153 nan 8.180 nan 0.000 0.663 30 Q N 3.010 122.823 119.800 0.022 0.000 2.313 30 Q HA 0.341 4.681 4.340 0.000 0.000 0.266 30 Q C -0.193 175.905 176.000 0.165 0.000 0.989 30 Q CA -0.188 55.666 55.803 0.086 0.000 0.890 30 Q CB 1.165 29.828 28.738 -0.126 0.000 1.200 30 Q HN 0.247 nan 8.270 nan 0.000 0.396 31 V N 0.673 120.715 119.914 0.213 0.000 3.074 31 V HA 0.858 4.978 4.120 0.000 0.000 0.314 31 V C -0.694 175.601 176.094 0.335 0.000 1.117 31 V CA -0.744 61.697 62.300 0.235 0.000 1.014 31 V CB 2.010 33.910 31.823 0.128 0.000 1.057 31 V HN 0.730 nan 8.190 nan 0.000 0.438 32 S N 2.143 117.972 115.700 0.216 0.000 2.482 32 S HA 0.747 5.217 4.470 0.000 0.000 0.303 32 S C -0.794 173.754 174.600 -0.086 0.000 1.091 32 S CA -0.750 57.522 58.200 0.119 0.000 1.057 32 S CB 0.843 63.947 63.200 -0.161 0.000 1.031 32 S HN 0.791 nan 8.310 nan 0.000 0.485 33 L N 5.165 126.198 121.223 -0.317 0.000 2.295 33 L HA 0.634 4.974 4.340 0.000 0.000 0.285 33 L C 0.166 176.908 176.870 -0.214 0.000 1.035 33 L CA -0.934 53.685 54.840 -0.368 0.000 0.806 33 L CB 0.996 42.621 42.059 -0.723 0.000 1.214 33 L HN 0.508 nan 8.230 nan 0.000 0.426 34 R N 2.677 123.304 120.500 0.211 0.000 2.514 34 R HA 0.611 4.951 4.340 0.000 0.000 0.301 34 R C -0.745 175.936 176.300 0.636 0.000 0.962 34 R CA -0.771 55.590 56.100 0.436 0.000 0.882 34 R CB 2.193 32.708 30.300 0.357 0.000 1.143 34 R HN 0.461 nan 8.270 nan 0.000 0.452 35 V N -0.904 119.279 119.914 0.448 0.000 2.547 35 V HA 0.391 4.511 4.120 0.000 0.000 0.299 35 V C 0.547 176.596 176.094 -0.075 0.000 1.040 35 V CA -1.000 61.380 62.300 0.133 0.000 0.913 35 V CB 1.777 33.441 31.823 -0.265 0.000 0.992 35 V HN 0.707 nan 8.190 nan 0.000 0.449 36 H N 2.155 120.960 119.070 -0.442 0.000 2.815 36 H HA 0.614 5.170 4.556 0.000 0.000 0.350 36 H C 0.300 175.235 175.328 -0.655 0.000 1.080 36 H CA 1.279 56.659 56.048 -1.112 0.000 1.433 36 H CB 1.360 30.535 29.762 -0.978 0.000 1.432 36 H HN 1.189 nan 8.280 nan 0.000 0.592 37 G N 3.561 111.607 108.800 -1.255 0.000 2.393 37 G HA2 0.020 3.980 3.960 0.000 0.000 0.264 37 G HA3 0.020 3.980 3.960 0.000 0.000 0.264 37 G C -2.074 172.424 174.900 -0.670 0.000 1.221 37 G CA -0.467 44.192 45.100 -0.735 0.000 0.912 37 G HN 0.396 nan 8.290 nan 0.000 0.483 38 P HA 0.096 nan 4.420 nan 0.000 0.218 38 P C -0.183 177.068 177.300 -0.081 0.000 1.146 38 P CA 1.740 64.745 63.100 -0.158 0.000 0.813 38 P CB -0.224 31.475 31.700 -0.002 0.000 0.778 39 Y N -6.063 114.021 120.300 -0.361 0.000 2.689 39 Y HA 0.551 5.101 4.550 0.000 0.000 0.333 39 Y C -1.566 174.133 175.900 -0.335 0.000 1.208 39 Y CA -2.547 55.364 58.100 -0.315 0.000 1.055 39 Y CB -0.098 38.233 38.460 -0.214 0.000 1.304 39 Y HN -0.290 nan 8.280 nan 0.000 0.455 40 W N 3.643 124.910 121.300 -0.055 0.000 2.497 40 W HA 0.466 5.126 4.660 -0.000 0.000 0.354 40 W C 0.019 176.539 176.519 0.001 0.000 1.111 40 W CA -0.266 57.047 57.345 -0.052 0.000 1.510 40 W CB 0.761 30.263 29.460 0.070 0.000 1.466 40 W HN 0.443 nan 8.180 nan 0.000 0.409 41 M N 3.513 123.062 119.600 -0.085 0.000 2.188 41 M HA 0.200 4.680 4.480 0.000 0.000 0.357 41 M C 0.239 176.701 176.300 0.270 0.000 1.204 41 M CA -0.795 54.465 55.300 -0.067 0.000 1.095 41 M CB 0.653 32.940 32.600 -0.521 0.000 1.604 41 M HN 0.425 nan 8.290 nan 0.000 0.464 42 H N 4.235 123.455 119.070 0.250 0.000 2.928 42 H HA 0.096 4.652 4.556 0.000 0.000 0.338 42 H C -0.293 175.149 175.328 0.191 0.000 1.047 42 H CA 1.095 57.189 56.048 0.077 0.000 1.435 42 H CB 0.430 30.100 29.762 -0.154 0.000 1.428 42 H HN 0.620 nan 8.280 nan 0.000 0.590 43 F N 0.614 120.264 119.950 -0.499 0.000 2.835 43 F HA 0.411 4.938 4.527 -0.000 0.000 0.341 43 F C -0.558 175.059 175.800 -0.304 0.000 0.940 43 F CA -0.645 57.201 58.000 -0.256 0.000 1.125 43 F CB 0.190 39.120 39.000 -0.117 0.000 0.974 43 F HN 0.480 nan 8.300 nan 0.000 0.601 44 c N 0.912 118.787 118.600 -1.209 0.000 3.285 44 c HA 0.773 5.343 4.570 0.000 0.000 0.325 44 c C 0.744 174.506 174.090 -0.546 0.000 1.304 44 c CA -0.513 55.401 56.329 -0.693 0.000 1.319 44 c CB 1.126 43.255 42.510 -0.634 0.000 1.640 44 c HN 0.733 nan 8.230 nan 0.000 0.477 45 G N 0.094 108.818 108.800 -0.128 0.000 2.543 45 G HA2 0.771 4.731 3.960 0.000 0.000 0.290 45 G HA3 0.771 4.731 3.960 0.000 0.000 0.290 45 G C -0.127 174.749 174.900 -0.041 0.000 1.310 45 G CA 0.296 45.424 45.100 0.047 0.000 1.025 45 G HN 1.435 nan 8.290 nan 0.000 0.502 46 G N -1.796 107.030 108.800 0.042 0.000 2.495 46 G HA2 0.625 4.585 3.960 0.000 0.000 0.294 46 G HA3 0.625 4.585 3.960 0.000 0.000 0.294 46 G C -0.980 173.984 174.900 0.107 0.000 1.397 46 G CA 0.328 45.452 45.100 0.041 0.000 0.790 46 G HN 1.503 nan 8.290 nan 0.000 0.486 47 S N -1.029 114.741 115.700 0.118 0.000 2.541 47 S HA 0.651 5.121 4.470 0.000 0.000 0.280 47 S C -1.077 173.627 174.600 0.173 0.000 1.112 47 S CA -0.693 57.613 58.200 0.177 0.000 0.925 47 S CB 1.973 65.254 63.200 0.134 0.000 1.067 47 S HN 1.130 nan 8.310 nan 0.000 0.479 48 L N 3.639 124.992 121.223 0.218 0.000 2.315 48 L HA 0.477 4.817 4.340 0.000 0.000 0.283 48 L C 0.626 177.621 176.870 0.208 0.000 1.089 48 L CA -0.143 54.822 54.840 0.209 0.000 0.833 48 L CB 0.196 42.376 42.059 0.201 0.000 1.170 48 L HN 0.859 nan 8.230 nan 0.000 0.442 49 I N 1.017 121.720 120.570 0.221 0.000 4.139 49 I HA 0.397 4.567 4.170 0.000 0.000 0.335 49 I C -0.144 176.148 176.117 0.292 0.000 1.327 49 I CA -0.344 61.077 61.300 0.201 0.000 1.112 49 I CB 0.027 38.119 38.000 0.153 0.000 1.058 49 I HN 0.695 nan 8.210 nan 0.000 0.396 50 H N 0.009 119.212 119.070 0.222 0.000 3.094 50 H HA 0.337 4.893 4.556 0.000 0.000 0.346 50 H C -2.688 172.782 175.328 0.238 0.000 1.238 50 H CA -0.967 55.227 56.048 0.243 0.000 1.209 50 H CB 1.878 31.825 29.762 0.309 0.000 1.911 50 H HN -0.341 nan 8.280 nan 0.000 0.540 51 P HA -0.162 nan 4.420 nan 0.000 0.222 51 P C 0.566 177.909 177.300 0.073 0.000 1.142 51 P CA 1.407 64.465 63.100 -0.070 0.000 0.788 51 P CB 0.260 31.853 31.700 -0.178 0.000 0.767 52 Q N -3.117 116.874 119.800 0.319 0.000 2.149 52 Q HA 0.122 4.462 4.340 0.000 0.000 0.221 52 Q C -0.873 175.029 176.000 -0.162 0.000 0.807 52 Q CA -0.209 55.657 55.803 0.104 0.000 1.000 52 Q CB 0.435 29.206 28.738 0.056 0.000 1.157 52 Q HN 0.118 nan 8.270 nan 0.000 0.487 53 W N -0.078 121.360 121.300 0.230 0.000 2.839 53 W HA 0.544 5.204 4.660 -0.000 0.000 0.334 53 W C -0.993 175.590 176.519 0.107 0.000 1.064 53 W CA -0.676 56.745 57.345 0.127 0.000 1.236 53 W CB 1.566 31.077 29.460 0.085 0.000 1.405 53 W HN -0.319 nan 8.180 nan 0.000 0.478 54 V N 4.774 124.856 119.914 0.281 0.000 2.459 54 V HA 0.400 4.520 4.120 0.000 0.000 0.295 54 V C -0.623 175.584 176.094 0.189 0.000 1.029 54 V CA -1.030 61.387 62.300 0.194 0.000 0.874 54 V CB 1.437 33.325 31.823 0.107 0.000 0.985 54 V HN 0.377 nan 8.190 nan 0.000 0.438 55 L N 5.206 126.520 121.223 0.152 0.000 2.289 55 L HA 0.812 5.152 4.340 0.000 0.000 0.285 55 L C 0.019 176.929 176.870 0.068 0.000 1.049 55 L CA 1.176 56.087 54.840 0.119 0.000 0.804 55 L CB 1.582 43.704 42.059 0.105 0.000 1.195 55 L HN 0.837 nan 8.230 nan 0.000 0.428 56 T N 3.004 117.580 114.554 0.036 0.000 2.645 56 T HA 0.811 5.161 4.350 0.000 0.000 0.300 56 T C -1.370 173.273 174.700 -0.095 0.000 1.210 56 T CA -0.066 62.013 62.100 -0.034 0.000 1.034 56 T CB 1.099 69.930 68.868 -0.060 0.000 1.537 56 T HN 0.894 nan 8.240 nan 0.000 0.492 57 A N 0.494 123.198 122.820 -0.192 0.000 2.310 57 A HA 0.747 5.067 4.320 0.000 0.000 0.299 57 A C 1.405 178.742 177.584 -0.413 0.000 1.147 57 A CA 0.229 52.083 52.037 -0.305 0.000 0.818 57 A CB 0.469 19.232 19.000 -0.395 0.000 1.096 57 A HN 1.167 nan 8.150 nan 0.000 0.495 58 A N 1.131 123.617 122.820 -0.557 0.000 1.933 58 A HA -0.149 4.171 4.320 0.000 0.000 0.218 58 A C 1.766 178.918 177.584 -0.720 0.000 1.175 58 A CA 1.731 53.329 52.037 -0.731 0.000 0.628 58 A CB -1.047 17.234 19.000 -1.197 0.000 0.814 58 A HN 1.103 nan 8.150 nan 0.000 0.444 59 H N -1.766 116.907 119.070 -0.662 0.000 2.560 59 H HA -0.073 4.483 4.556 0.000 0.000 0.283 59 H C 1.601 176.923 175.328 -0.010 0.000 1.028 59 H CA 1.280 57.244 56.048 -0.140 0.000 1.221 59 H CB -0.593 29.210 29.762 0.068 0.000 1.363 59 H HN 0.434 nan 8.280 nan 0.000 0.594 60 c N 0.985 119.381 118.600 -0.341 0.000 2.485 60 c HA 0.026 4.596 4.570 0.000 0.000 0.277 60 c C 2.670 176.841 174.090 0.134 0.000 1.376 60 c CA 0.644 56.949 56.329 -0.040 0.000 1.759 60 c CB -0.344 42.098 42.510 -0.113 0.000 1.970 60 c HN 0.729 nan 8.230 nan 0.000 0.509 61 V N -2.747 117.182 119.914 0.026 0.000 3.562 61 V HA 0.541 4.661 4.120 0.000 0.000 0.270 61 V C 0.853 176.978 176.094 0.052 0.000 1.418 61 V CA 0.790 63.121 62.300 0.051 0.000 1.033 61 V CB -0.477 31.378 31.823 0.053 0.000 0.820 61 V HN 0.318 nan 8.190 nan 0.000 0.441 62 G N 0.576 109.422 108.800 0.077 0.000 3.251 62 G HA2 0.579 4.539 3.960 0.000 0.000 0.248 62 G HA3 0.579 4.539 3.960 0.000 0.000 0.248 62 G C -2.079 173.001 174.900 0.300 0.000 1.320 62 G CA -0.374 44.839 45.100 0.187 0.000 0.982 62 G HN 0.056 nan 8.290 nan 0.000 0.575 63 P HA 0.057 nan 4.420 nan 0.000 0.229 63 P C -0.221 177.180 177.300 0.169 0.000 1.160 63 P CA 0.459 63.725 63.100 0.276 0.000 0.777 63 P CB -0.116 31.667 31.700 0.138 0.000 0.814 64 D N 0.863 121.331 120.400 0.114 0.000 2.351 64 D HA 0.063 4.703 4.640 0.000 0.000 0.251 64 D C 0.097 176.437 176.300 0.066 0.000 1.137 64 D CA -0.493 53.554 54.000 0.077 0.000 0.879 64 D CB 1.497 42.325 40.800 0.047 0.000 1.181 64 D HN -0.147 nan 8.370 nan 0.000 0.448 65 V N 2.668 122.617 119.914 0.058 0.000 2.572 65 V HA 0.097 4.217 4.120 0.000 0.000 0.291 65 V C 0.819 176.928 176.094 0.026 0.000 1.039 65 V CA 0.066 62.395 62.300 0.047 0.000 1.055 65 V CB 0.290 32.141 31.823 0.046 0.000 0.969 65 V HN 0.476 nan 8.190 nan 0.000 0.482 66 K N 2.221 122.632 120.400 0.019 0.000 2.346 66 K HA 0.436 4.756 4.320 0.000 0.000 0.238 66 K C -0.832 175.771 176.600 0.005 0.000 1.039 66 K CA -0.968 55.319 56.287 0.001 0.000 0.861 66 K CB 1.303 33.790 32.500 -0.022 0.000 1.278 66 K HN 0.706 nan 8.250 nan 0.000 0.460 67 D N 1.299 121.697 120.400 -0.004 0.000 2.343 67 D HA 0.051 4.691 4.640 0.000 0.000 0.255 67 D C 0.991 177.300 176.300 0.016 0.000 1.187 67 D CA 0.144 54.144 54.000 0.001 0.000 0.875 67 D CB 0.625 41.418 40.800 -0.012 0.000 1.136 67 D HN 0.421 nan 8.370 nan 0.000 0.469 68 L N 3.576 124.810 121.223 0.020 0.000 2.051 68 L HA -0.268 4.072 4.340 0.000 0.000 0.214 68 L C 2.272 179.171 176.870 0.047 0.000 1.076 68 L CA 1.605 56.462 54.840 0.028 0.000 0.758 68 L CB -0.494 41.573 42.059 0.013 0.000 0.890 68 L HN 0.611 nan 8.230 nan 0.000 0.433 69 A N -0.372 122.471 122.820 0.038 0.000 2.076 69 A HA -0.143 4.177 4.320 0.000 0.000 0.220 69 A C 2.194 179.866 177.584 0.147 0.000 1.160 69 A CA 1.677 53.748 52.037 0.058 0.000 0.653 69 A CB -0.519 18.491 19.000 0.016 0.000 0.801 69 A HN 0.455 nan 8.150 nan 0.000 0.455 70 A N -1.727 121.168 122.820 0.125 0.000 2.307 70 A HA 0.508 4.828 4.320 0.000 0.000 0.218 70 A C 0.421 178.230 177.584 0.374 0.000 1.228 70 A CA 0.080 52.230 52.037 0.189 0.000 0.857 70 A CB -0.283 18.732 19.000 0.026 0.000 0.897 70 A HN 0.624 nan 8.150 nan 0.000 0.495 71 L N 0.053 121.460 121.223 0.307 0.000 2.365 71 L HA 0.717 5.057 4.340 0.000 0.000 0.273 71 L C -0.751 176.196 176.870 0.129 0.000 1.000 71 L CA -0.484 54.523 54.840 0.277 0.000 0.819 71 L CB 1.422 43.582 42.059 0.168 0.000 1.284 71 L HN 0.106 nan 8.230 nan 0.000 0.418 72 R N 3.253 123.788 120.500 0.058 0.000 2.808 72 R HA 0.731 5.071 4.340 0.000 0.000 0.272 72 R C -1.630 174.627 176.300 -0.072 0.000 0.995 72 R CA -0.868 55.128 56.100 -0.174 0.000 0.917 72 R CB 2.222 32.164 30.300 -0.596 0.000 1.217 72 R HN 0.469 nan 8.270 nan 0.000 0.471 73 V N 2.024 121.876 119.914 -0.103 0.000 2.448 73 V HA 0.266 4.386 4.120 0.000 0.000 0.295 73 V C -0.302 175.744 176.094 -0.080 0.000 1.025 73 V CA -0.750 61.511 62.300 -0.065 0.000 0.859 73 V CB 1.709 33.508 31.823 -0.040 0.000 0.988 73 V HN 0.588 nan 8.190 nan 0.000 0.431 74 Q N 4.267 124.027 119.800 -0.066 0.000 2.293 74 Q HA 0.606 4.946 4.340 0.000 0.000 0.261 74 Q C -0.948 175.049 176.000 -0.006 0.000 0.960 74 Q CA -0.234 55.530 55.803 -0.066 0.000 0.882 74 Q CB 1.506 30.174 28.738 -0.117 0.000 1.275 74 Q HN 0.689 nan 8.270 nan 0.000 0.445 75 L N 1.921 123.150 121.223 0.011 0.000 2.505 75 L HA 0.434 4.774 4.340 0.000 0.000 0.226 75 L C 0.418 177.347 176.870 0.100 0.000 1.211 75 L CA -1.028 53.847 54.840 0.059 0.000 0.828 75 L CB 0.240 42.326 42.059 0.045 0.000 1.331 75 L HN 0.711 nan 8.230 nan 0.000 0.513 76 R N 1.825 122.391 120.500 0.111 0.000 2.486 76 R HA -0.093 4.247 4.340 0.000 0.000 0.304 76 R C -0.578 175.803 176.300 0.134 0.000 0.913 76 R CA 0.788 56.968 56.100 0.132 0.000 1.124 76 R CB -0.243 30.077 30.300 0.034 0.000 0.891 76 R HN 0.586 nan 8.270 nan 0.000 0.410 77 E N 3.297 123.643 120.200 0.243 0.000 2.274 77 E HA 0.051 4.401 4.350 0.000 0.000 0.269 77 E C -0.367 176.398 176.600 0.275 0.000 0.891 77 E CA -0.623 55.890 56.400 0.188 0.000 0.784 77 E CB 1.451 31.193 29.700 0.070 0.000 1.225 77 E HN 0.639 nan 8.360 nan 0.000 0.412 78 Q N 2.250 122.128 119.800 0.130 0.000 2.084 78 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 78 Q C -0.488 175.431 176.000 -0.135 0.000 0.978 78 Q CA 1.864 57.651 55.803 -0.027 0.000 0.844 78 Q CB 0.064 28.726 28.738 -0.127 0.000 0.898 78 Q HN 0.578 nan 8.270 nan 0.000 0.426 79 H N -0.936 118.259 119.070 0.208 0.000 2.658 79 H HA 0.365 4.921 4.556 0.000 0.000 0.337 79 H C -0.937 174.434 175.328 0.071 0.000 1.009 79 H CA -0.738 55.426 56.048 0.193 0.000 1.231 79 H CB 1.087 30.922 29.762 0.120 0.000 1.508 79 H HN 0.066 nan 8.280 nan 0.000 0.517 80 L N 3.924 125.107 121.223 -0.066 0.000 2.559 80 L HA -0.223 4.117 4.340 0.000 0.000 0.282 80 L C 0.266 176.968 176.870 -0.280 0.000 1.232 80 L CA 0.762 55.217 54.840 -0.640 0.000 0.885 80 L CB -0.036 41.285 42.059 -1.230 0.000 1.131 80 L HN 0.952 nan 8.230 nan 0.000 0.498 81 Y N 0.778 121.048 120.300 -0.051 0.000 4.167 81 Y HA -0.433 4.117 4.550 -0.000 0.000 0.343 81 Y C 1.224 177.186 175.900 0.103 0.000 1.160 81 Y CA 1.405 59.523 58.100 0.029 0.000 1.963 81 Y CB -2.232 36.241 38.460 0.021 0.000 0.922 81 Y HN 0.616 nan 8.280 nan 0.000 0.443 82 Y N 1.604 122.000 120.300 0.159 0.000 2.030 82 Y HA -0.167 4.383 4.550 0.000 0.000 0.274 82 Y C 1.222 177.169 175.900 0.077 0.000 1.153 82 Y CA 2.686 60.858 58.100 0.118 0.000 1.115 82 Y CB -0.173 38.355 38.460 0.113 0.000 0.969 82 Y HN 0.392 nan 8.280 nan 0.000 0.488 83 Q N 1.525 121.239 119.800 -0.142 0.000 3.075 83 Q HA 0.165 4.505 4.340 0.000 0.000 0.318 83 Q C -1.475 174.473 176.000 -0.087 0.000 0.907 83 Q CA -0.532 55.122 55.803 -0.249 0.000 0.882 83 Q CB 0.563 29.118 28.738 -0.305 0.000 1.386 83 Q HN 0.274 nan 8.270 nan 0.000 0.408 84 D N 2.131 122.502 120.400 -0.048 0.000 2.424 84 D HA 0.017 4.657 4.640 0.000 0.000 0.244 84 D C -0.045 176.221 176.300 -0.057 0.000 1.134 84 D CA 0.680 54.658 54.000 -0.036 0.000 0.881 84 D CB 0.771 41.577 40.800 0.010 0.000 1.191 84 D HN 0.248 nan 8.370 nan 0.000 0.445 85 Q N 1.885 121.645 119.800 -0.066 0.000 2.771 85 Q HA 0.320 4.660 4.340 0.000 0.000 0.247 85 Q C -0.598 175.342 176.000 -0.101 0.000 0.986 85 Q CA -0.423 55.336 55.803 -0.074 0.000 0.713 85 Q CB 1.211 29.917 28.738 -0.054 0.000 1.241 85 Q HN 0.288 nan 8.270 nan 0.000 0.488 86 L N 3.000 124.131 121.223 -0.154 0.000 2.380 86 L HA 0.397 4.737 4.340 0.000 0.000 0.273 86 L C -0.253 176.497 176.870 -0.200 0.000 1.138 86 L CA -0.289 54.415 54.840 -0.228 0.000 0.832 86 L CB 0.430 42.233 42.059 -0.427 0.000 1.124 86 L HN 0.372 nan 8.230 nan 0.000 0.454 87 L N 4.693 125.813 121.223 -0.173 0.000 2.322 87 L HA 0.498 4.838 4.340 0.000 0.000 0.281 87 L C -2.276 174.509 176.870 -0.142 0.000 1.014 87 L CA -2.061 52.700 54.840 -0.131 0.000 0.815 87 L CB 1.779 43.785 42.059 -0.087 0.000 1.247 87 L HN 0.321 nan 8.230 nan 0.000 0.421 88 P HA 0.166 nan 4.420 nan 0.000 0.274 88 P C -0.876 176.371 177.300 -0.088 0.000 1.231 88 P CA -0.318 62.720 63.100 -0.104 0.000 0.790 88 P CB 1.050 32.701 31.700 -0.082 0.000 0.951 89 V N 1.597 121.469 119.914 -0.070 0.000 2.513 89 V HA 0.192 4.312 4.120 0.000 0.000 0.299 89 V C 1.214 177.264 176.094 -0.073 0.000 1.035 89 V CA 0.074 62.328 62.300 -0.077 0.000 0.889 89 V CB 1.399 33.194 31.823 -0.047 0.000 0.988 89 V HN 0.682 nan 8.190 nan 0.000 0.440 90 S N 3.734 119.370 115.700 -0.107 0.000 2.483 90 S HA 0.309 4.779 4.470 0.000 0.000 0.221 90 S C 0.719 175.277 174.600 -0.070 0.000 1.030 90 S CA -0.116 58.033 58.200 -0.086 0.000 0.925 90 S CB 0.311 63.450 63.200 -0.102 0.000 0.795 90 S HN 0.649 nan 8.310 nan 0.000 0.511 91 R N 0.099 120.539 120.500 -0.099 0.000 2.604 91 R HA 0.585 4.925 4.340 0.000 0.000 0.281 91 R C -1.801 174.482 176.300 -0.029 0.000 1.020 91 R CA -0.446 55.624 56.100 -0.049 0.000 0.899 91 R CB 1.901 32.181 30.300 -0.034 0.000 1.205 91 R HN 0.227 nan 8.270 nan 0.000 0.450 92 I N 4.485 125.062 120.570 0.012 0.000 2.378 92 I HA 0.438 4.608 4.170 0.000 0.000 0.291 92 I C -0.241 175.901 176.117 0.042 0.000 0.992 92 I CA -0.576 60.744 61.300 0.034 0.000 1.154 92 I CB 1.684 39.709 38.000 0.040 0.000 1.315 92 I HN 0.390 nan 8.210 nan 0.000 0.448 93 I N 7.117 127.713 120.570 0.044 0.000 2.420 93 I HA 0.364 4.534 4.170 0.000 0.000 0.282 93 I C -0.676 175.540 176.117 0.166 0.000 1.019 93 I CA -0.703 60.599 61.300 0.004 0.000 1.130 93 I CB 1.643 39.462 38.000 -0.303 0.000 1.262 93 I HN 0.183 nan 8.210 nan 0.000 0.454 94 V N 4.757 124.777 119.914 0.177 0.000 2.483 94 V HA 0.256 4.376 4.120 0.000 0.000 0.295 94 V C 0.429 176.612 176.094 0.148 0.000 1.035 94 V CA -0.745 61.643 62.300 0.146 0.000 0.896 94 V CB 1.657 33.532 31.823 0.086 0.000 0.986 94 V HN 0.605 nan 8.190 nan 0.000 0.447 95 H N 7.880 126.805 119.070 -0.241 0.000 3.125 95 H HA 0.030 4.586 4.556 0.000 0.000 0.310 95 H C -1.454 173.818 175.328 -0.093 0.000 0.980 95 H CA -0.868 54.883 56.048 -0.494 0.000 1.422 95 H CB 1.656 30.834 29.762 -0.973 0.000 1.432 95 H HN 0.418 nan 8.280 nan 0.000 0.577 96 P HA -0.136 nan 4.420 nan 0.000 0.225 96 P C 0.858 178.249 177.300 0.152 0.000 1.148 96 P CA 0.893 64.024 63.100 0.051 0.000 0.779 96 P CB 0.441 32.149 31.700 0.013 0.000 0.780 97 Q N -1.227 118.776 119.800 0.337 0.000 2.451 97 Q HA 0.039 4.379 4.340 0.000 0.000 0.206 97 Q C 0.558 176.672 176.000 0.189 0.000 0.947 97 Q CA -0.035 55.927 55.803 0.265 0.000 0.937 97 Q CB -0.460 28.453 28.738 0.292 0.000 1.025 97 Q HN 0.324 nan 8.270 nan 0.000 0.511 98 F N 0.351 120.343 119.950 0.070 0.000 2.427 98 F HA 0.107 4.634 4.527 -0.000 0.000 0.352 98 F C 0.649 176.520 175.800 0.119 0.000 1.100 98 F CA -0.230 57.783 58.000 0.023 0.000 1.191 98 F CB 0.382 39.358 39.000 -0.040 0.000 1.128 98 F HN -0.047 nan 8.300 nan 0.000 0.533 99 Y N 2.773 122.416 120.300 -1.095 0.000 2.965 99 Y HA 0.178 4.728 4.550 0.000 0.000 0.242 99 Y C 0.313 175.474 175.900 -1.232 0.000 1.078 99 Y CA 0.613 58.125 58.100 -0.979 0.000 1.288 99 Y CB 0.459 38.659 38.460 -0.433 0.000 1.459 99 Y HN 0.598 nan 8.280 nan 0.000 0.438 100 T N -1.742 112.217 114.554 -0.992 0.000 2.901 100 T HA 0.638 4.988 4.350 0.000 0.000 0.293 100 T C 0.768 175.262 174.700 -0.342 0.000 1.084 100 T CA -0.256 61.424 62.100 -0.700 0.000 1.008 100 T CB 1.680 70.252 68.868 -0.492 0.000 1.170 100 T HN 0.248 nan 8.240 nan 0.000 0.509 101 A N 0.643 123.343 122.820 -0.200 0.000 1.933 101 A HA -0.030 4.290 4.320 0.000 0.000 0.218 101 A C 2.147 179.304 177.584 -0.711 0.000 1.175 101 A CA 1.574 53.461 52.037 -0.250 0.000 0.628 101 A CB -1.011 17.791 19.000 -0.332 0.000 0.814 101 A HN 0.810 nan 8.150 nan 0.000 0.444 102 Q N -0.190 119.039 119.800 -0.951 0.000 2.167 102 Q HA 0.061 4.401 4.340 0.000 0.000 0.202 102 Q C 1.802 177.558 176.000 -0.406 0.000 0.970 102 Q CA 1.248 56.456 55.803 -0.992 0.000 0.855 102 Q CB -0.397 27.807 28.738 -0.890 0.000 0.911 102 Q HN 0.757 nan 8.270 nan 0.000 0.438 103 I N -0.887 119.508 120.570 -0.292 0.000 2.353 103 I HA 0.004 4.174 4.170 0.000 0.000 0.248 103 I C 1.112 177.177 176.117 -0.087 0.000 1.119 103 I CA 0.857 62.066 61.300 -0.150 0.000 1.417 103 I CB -0.129 37.801 38.000 -0.118 0.000 1.078 103 I HN 0.314 nan 8.210 nan 0.000 0.421 104 G N -0.656 108.104 108.800 -0.066 0.000 2.331 104 G HA2 0.221 4.181 3.960 0.000 0.000 0.479 104 G HA3 0.221 4.181 3.960 0.000 0.000 0.479 104 G C 0.155 175.095 174.900 0.066 0.000 1.262 104 G CA -0.410 44.694 45.100 0.007 0.000 1.029 104 G HN 0.833 nan 8.290 nan 0.000 0.487 105 A N -1.183 121.626 122.820 -0.018 0.000 2.822 105 A HA -0.085 4.235 4.320 0.000 0.000 0.287 105 A C 0.610 178.037 177.584 -0.262 0.000 1.479 105 A CA 2.036 53.897 52.037 -0.293 0.000 0.779 105 A CB -1.607 17.204 19.000 -0.314 0.000 1.022 105 A HN 2.156 nan 8.150 nan 0.000 0.532 106 D N 0.084 120.398 120.400 -0.143 0.000 2.551 106 D HA 0.510 5.150 4.640 0.000 0.000 0.223 106 D C -0.173 175.908 176.300 -0.364 0.000 1.144 106 D CA 0.592 54.444 54.000 -0.246 0.000 1.025 106 D CB -0.385 40.423 40.800 0.012 0.000 1.085 106 D HN 0.676 nan 8.370 nan 0.000 0.506 107 I N 0.768 121.031 120.570 -0.511 0.000 2.775 107 I HA 0.662 4.832 4.170 0.000 0.000 0.295 107 I C -1.832 174.104 176.117 -0.302 0.000 1.287 107 I CA -0.548 60.515 61.300 -0.395 0.000 1.029 107 I CB 1.712 39.416 38.000 -0.493 0.000 1.282 107 I HN 0.236 nan 8.210 nan 0.000 0.426 108 A N 6.813 129.604 122.820 -0.049 0.000 2.612 108 A HA 0.832 5.152 4.320 0.000 0.000 0.293 108 A C -2.221 175.484 177.584 0.201 0.000 1.075 108 A CA -0.552 51.566 52.037 0.134 0.000 0.680 108 A CB 1.734 20.724 19.000 -0.018 0.000 1.279 108 A HN 0.605 nan 8.150 nan 0.000 0.411 109 L N 0.745 122.095 121.223 0.212 0.000 2.362 109 L HA 0.640 4.980 4.340 0.000 0.000 0.271 109 L C -1.084 175.897 176.870 0.185 0.000 1.002 109 L CA -0.549 54.407 54.840 0.194 0.000 0.818 109 L CB 1.916 44.046 42.059 0.118 0.000 1.298 109 L HN 0.611 nan 8.230 nan 0.000 0.420 110 L N 2.310 123.642 121.223 0.182 0.000 2.325 110 L HA 0.482 4.822 4.340 0.000 0.000 0.281 110 L C -0.197 176.600 176.870 -0.122 0.000 1.004 110 L CA -0.429 54.438 54.840 0.045 0.000 0.823 110 L CB 1.912 43.983 42.059 0.020 0.000 1.236 110 L HN 0.607 nan 8.230 nan 0.000 0.415 111 E N 4.129 124.081 120.200 -0.413 0.000 2.167 111 E HA 0.364 4.714 4.350 0.000 0.000 0.284 111 E C -0.900 175.404 176.600 -0.493 0.000 1.016 111 E CA -0.649 55.174 56.400 -0.960 0.000 0.817 111 E CB 1.069 30.071 29.700 -1.163 0.000 1.080 111 E HN 0.500 nan 8.360 nan 0.000 0.397 112 L N 4.103 125.070 121.223 -0.426 0.000 2.426 112 L HA 0.075 4.415 4.340 0.000 0.000 0.271 112 L C 1.699 178.446 176.870 -0.205 0.000 1.169 112 L CA 0.056 54.758 54.840 -0.229 0.000 0.836 112 L CB 0.588 42.557 42.059 -0.149 0.000 1.112 112 L HN 0.746 nan 8.230 nan 0.000 0.465 113 E N 1.081 121.199 120.200 -0.137 0.000 2.130 113 E HA -0.166 4.184 4.350 0.000 0.000 0.196 113 E C -0.081 176.466 176.600 -0.087 0.000 0.998 113 E CA 1.295 57.633 56.400 -0.103 0.000 0.806 113 E CB 0.404 30.059 29.700 -0.075 0.000 0.738 113 E HN 0.474 nan 8.360 nan 0.000 0.459 114 E N -0.003 120.150 120.200 -0.079 0.000 2.340 114 E HA 0.285 4.635 4.350 0.000 0.000 0.273 114 E C -2.511 174.063 176.600 -0.043 0.000 0.891 114 E CA -2.365 54.005 56.400 -0.051 0.000 0.757 114 E CB 1.562 31.241 29.700 -0.035 0.000 1.231 114 E HN 0.016 nan 8.360 nan 0.000 0.439 115 P HA 0.007 nan 4.420 nan 0.000 0.269 115 P C -0.008 177.291 177.300 -0.002 0.000 1.217 115 P CA -0.170 62.932 63.100 0.002 0.000 0.783 115 P CB 0.570 32.282 31.700 0.020 0.000 0.898 116 V N 2.355 122.273 119.914 0.007 0.000 2.567 116 V HA 0.125 4.245 4.120 0.000 0.000 0.289 116 V C 0.958 177.062 176.094 0.018 0.000 1.049 116 V CA -0.430 61.879 62.300 0.015 0.000 0.969 116 V CB 0.919 32.762 31.823 0.034 0.000 0.995 116 V HN 0.437 nan 8.190 nan 0.000 0.471 117 K N 4.478 124.890 120.400 0.020 0.000 2.054 117 K HA 0.119 4.439 4.320 0.000 0.000 0.242 117 K C -0.412 176.212 176.600 0.040 0.000 1.157 117 K CA 0.128 56.429 56.287 0.024 0.000 1.079 117 K CB -0.198 32.314 32.500 0.020 0.000 1.331 117 K HN 0.495 nan 8.250 nan 0.000 0.317 118 V N 3.404 123.345 119.914 0.044 0.000 2.509 118 V HA 0.061 4.181 4.120 0.000 0.000 0.297 118 V C 0.107 176.243 176.094 0.070 0.000 1.014 118 V CA 0.733 63.076 62.300 0.072 0.000 1.127 118 V CB 0.409 32.274 31.823 0.071 0.000 0.925 118 V HN 0.862 nan 8.190 nan 0.000 0.480 119 S N 4.256 120.015 115.700 0.099 0.000 2.776 119 S HA 0.403 4.873 4.470 0.000 0.000 0.306 119 S C 1.208 175.860 174.600 0.086 0.000 1.114 119 S CA 0.250 58.503 58.200 0.088 0.000 0.973 119 S CB 1.785 65.056 63.200 0.119 0.000 1.250 119 S HN 0.999 nan 8.310 nan 0.000 0.549 120 S N -0.805 114.911 115.700 0.027 0.000 2.446 120 S HA 0.053 4.523 4.470 0.000 0.000 0.225 120 S C 1.352 175.905 174.600 -0.079 0.000 1.016 120 S CA 0.497 58.664 58.200 -0.054 0.000 0.943 120 S CB -0.601 62.498 63.200 -0.169 0.000 0.786 120 S HN 0.722 nan 8.310 nan 0.000 0.508 121 H N -0.377 118.721 119.070 0.047 0.000 2.482 121 H HA 0.277 4.833 4.556 0.000 0.000 0.286 121 H C 0.407 175.731 175.328 -0.008 0.000 1.017 121 H CA 0.932 56.982 56.048 0.002 0.000 1.322 121 H CB 0.319 30.078 29.762 -0.005 0.000 1.426 121 H HN 0.289 nan 8.280 nan 0.000 0.546 122 V N 1.894 121.902 119.914 0.156 0.000 2.525 122 V HA 0.436 4.556 4.120 0.000 0.000 0.299 122 V C -1.220 174.985 176.094 0.186 0.000 1.034 122 V CA -0.571 61.789 62.300 0.099 0.000 0.863 122 V CB 1.542 33.422 31.823 0.095 0.000 0.999 122 V HN 0.616 nan 8.190 nan 0.000 0.423 123 H N 1.776 120.913 119.070 0.112 0.000 2.918 123 H HA 0.758 5.314 4.556 0.000 0.000 0.303 123 H C -0.310 175.173 175.328 0.258 0.000 1.380 123 H CA -0.243 55.895 56.048 0.150 0.000 1.134 123 H CB 1.283 31.119 29.762 0.122 0.000 1.842 123 H HN 0.685 nan 8.280 nan 0.000 0.533 124 T N -0.653 114.120 114.554 0.365 0.000 2.860 124 T HA 0.383 4.733 4.350 0.000 0.000 0.299 124 T C 0.104 174.989 174.700 0.310 0.000 1.045 124 T CA -0.371 61.905 62.100 0.294 0.000 1.071 124 T CB 1.205 70.212 68.868 0.231 0.000 0.985 124 T HN 0.623 nan 8.240 nan 0.000 0.537 125 V N 1.753 121.720 119.914 0.089 0.000 2.716 125 V HA 0.512 4.632 4.120 0.000 0.000 0.304 125 V C 0.250 176.281 176.094 -0.106 0.000 1.053 125 V CA -0.534 61.588 62.300 -0.297 0.000 0.984 125 V CB 1.685 32.890 31.823 -1.031 0.000 1.021 125 V HN 1.204 nan 8.190 nan 0.000 0.467 126 T N 7.322 121.824 114.554 -0.086 0.000 2.856 126 T HA 0.447 4.797 4.350 0.000 0.000 0.292 126 T C -0.084 174.625 174.700 0.015 0.000 0.980 126 T CA -0.188 61.926 62.100 0.022 0.000 1.091 126 T CB 0.608 69.518 68.868 0.069 0.000 0.936 126 T HN 0.528 nan 8.240 nan 0.000 0.503 127 L N 5.351 126.613 121.223 0.064 0.000 2.371 127 L HA 0.362 4.702 4.340 0.000 0.000 0.272 127 L C -1.650 175.293 176.870 0.122 0.000 1.124 127 L CA -2.063 52.829 54.840 0.086 0.000 0.816 127 L CB 0.369 42.488 42.059 0.099 0.000 1.129 127 L HN 0.384 nan 8.230 nan 0.000 0.448 128 P HA 0.221 nan 4.420 nan 0.000 0.277 128 P C -2.587 174.788 177.300 0.126 0.000 1.240 128 P CA -1.515 61.696 63.100 0.184 0.000 0.798 128 P CB 0.033 31.950 31.700 0.363 0.000 0.979 129 P HA -0.038 nan 4.420 nan 0.000 0.268 129 P C 0.745 178.074 177.300 0.049 0.000 1.208 129 P CA 0.074 63.205 63.100 0.052 0.000 0.777 129 P CB 0.356 32.061 31.700 0.009 0.000 0.875 130 A N 2.514 125.364 122.820 0.051 0.000 2.076 130 A HA -0.182 4.138 4.320 0.000 0.000 0.220 130 A C 2.183 179.775 177.584 0.013 0.000 1.160 130 A CA 2.106 54.167 52.037 0.039 0.000 0.653 130 A CB -1.407 17.611 19.000 0.031 0.000 0.801 130 A HN 0.674 nan 8.150 nan 0.000 0.455 131 S N -0.607 115.086 115.700 -0.010 0.000 2.461 131 S HA 0.007 4.477 4.470 0.000 0.000 0.228 131 S C 0.738 175.289 174.600 -0.081 0.000 1.005 131 S CA 0.577 58.756 58.200 -0.035 0.000 0.942 131 S CB -0.221 62.957 63.200 -0.037 0.000 0.776 131 S HN 0.470 nan 8.310 nan 0.000 0.514 132 E N 1.603 121.723 120.200 -0.133 0.000 2.324 132 E HA 0.274 4.624 4.350 0.000 0.000 0.271 132 E C 0.373 176.785 176.600 -0.314 0.000 1.028 132 E CA 0.325 56.521 56.400 -0.341 0.000 0.890 132 E CB 0.818 30.167 29.700 -0.586 0.000 1.004 132 E HN 0.154 nan 8.360 nan 0.000 0.431 133 T N 4.325 118.702 114.554 -0.296 0.000 3.014 133 T HA 0.111 4.461 4.350 0.000 0.000 0.250 133 T C -0.471 174.281 174.700 0.086 0.000 1.060 133 T CA -0.105 61.964 62.100 -0.051 0.000 1.040 133 T CB -0.299 68.558 68.868 -0.018 0.000 0.971 133 T HN 0.589 nan 8.240 nan 0.000 0.497 134 F N 1.695 121.651 119.950 0.009 0.000 2.688 134 F HA -0.140 4.387 4.527 0.000 0.000 0.276 134 F C -2.158 173.638 175.800 -0.006 0.000 1.034 134 F CA -0.988 57.012 58.000 -0.000 0.000 0.991 134 F CB -1.702 37.294 39.000 -0.008 0.000 1.119 134 F HN 0.137 nan 8.300 nan 0.000 0.837 135 P HA 0.196 nan 4.420 nan 0.000 0.274 135 P C -2.344 174.988 177.300 0.053 0.000 1.237 135 P CA -1.332 61.802 63.100 0.058 0.000 0.793 135 P CB 0.407 32.120 31.700 0.022 0.000 0.977 136 P HA 0.056 nan 4.420 nan 0.000 0.264 136 P C 1.043 178.350 177.300 0.012 0.000 1.183 136 P CA 1.281 64.389 63.100 0.013 0.000 0.763 136 P CB -0.211 31.491 31.700 0.005 0.000 0.807 137 G N 1.090 109.892 108.800 0.002 0.000 2.278 137 G HA2 -0.226 3.734 3.960 0.000 0.000 0.210 137 G HA3 -0.226 3.734 3.960 0.000 0.000 0.210 137 G C 0.110 175.017 174.900 0.011 0.000 1.000 137 G CA -0.184 44.917 45.100 0.002 0.000 0.635 137 G HN 0.529 nan 8.290 nan 0.000 0.495 138 M N 2.842 122.461 119.600 0.033 0.000 2.245 138 M HA 0.510 4.990 4.480 0.000 0.000 0.344 138 M C -2.134 174.192 176.300 0.043 0.000 1.170 138 M CA -1.871 53.468 55.300 0.066 0.000 1.135 138 M CB 0.443 33.128 32.600 0.142 0.000 1.574 138 M HN 0.018 nan 8.290 nan 0.000 0.452 139 P HA 0.283 nan 4.420 nan 0.000 0.286 139 P C -1.397 176.007 177.300 0.174 0.000 1.321 139 P CA -0.409 62.724 63.100 0.054 0.000 0.790 139 P CB 0.202 32.042 31.700 0.233 0.000 0.897 140 c N 3.731 122.283 118.600 -0.081 0.000 2.561 140 c HA 0.605 5.175 4.570 0.000 0.000 0.319 140 c C -0.479 173.538 174.090 -0.123 0.000 1.198 140 c CA -0.625 55.763 56.329 0.098 0.000 1.665 140 c CB 1.655 44.136 42.510 -0.049 0.000 2.258 140 c HN 0.557 nan 8.230 nan 0.000 0.493 141 W N 0.947 122.272 121.300 0.042 0.000 2.819 141 W HA 0.655 5.315 4.660 -0.000 0.000 0.337 141 W C -0.756 175.591 176.519 -0.286 0.000 1.077 141 W CA -0.522 56.744 57.345 -0.132 0.000 1.226 141 W CB 1.890 31.216 29.460 -0.223 0.000 1.419 141 W HN 0.462 nan 8.180 nan 0.000 0.502 142 V N 2.989 122.851 119.914 -0.086 0.000 2.581 142 V HA 0.751 4.871 4.120 0.000 0.000 0.303 142 V C -0.292 175.653 176.094 -0.249 0.000 1.041 142 V CA -0.135 62.088 62.300 -0.128 0.000 0.907 142 V CB 2.006 33.844 31.823 0.025 0.000 0.994 142 V HN 0.594 nan 8.190 nan 0.000 0.442 143 T N 2.396 116.753 114.554 -0.329 0.000 2.903 143 T HA 0.979 5.329 4.350 0.000 0.000 0.299 143 T C -0.215 174.276 174.700 -0.348 0.000 1.093 143 T CA -0.170 61.653 62.100 -0.462 0.000 1.002 143 T CB 1.660 70.025 68.868 -0.839 0.000 1.127 143 T HN 1.751 nan 8.240 nan 0.000 0.488 144 G N -0.198 108.348 108.800 -0.424 0.000 2.313 144 G HA2 0.382 4.342 3.960 0.000 0.000 0.296 144 G HA3 0.382 4.342 3.960 0.000 0.000 0.296 144 G C -1.466 173.187 174.900 -0.413 0.000 1.356 144 G CA -0.836 44.031 45.100 -0.389 0.000 0.833 144 G HN 0.666 nan 8.290 nan 0.000 0.552 145 W N 1.292 122.521 121.300 -0.117 0.000 2.862 145 W HA 0.436 5.096 4.660 -0.000 0.000 0.426 145 W C 0.914 177.362 176.519 -0.117 0.000 0.950 145 W CA -0.160 57.066 57.345 -0.197 0.000 2.150 145 W CB 0.883 30.033 29.460 -0.516 0.000 1.161 145 W HN 0.804 nan 8.180 nan 0.000 0.696 146 G N 0.653 109.540 108.800 0.146 0.000 2.563 146 G HA2 0.142 4.102 3.960 0.000 0.000 0.283 146 G HA3 0.142 4.102 3.960 0.000 0.000 0.283 146 G C -0.328 174.652 174.900 0.133 0.000 1.309 146 G CA -0.401 44.796 45.100 0.162 0.000 1.022 146 G HN -0.186 nan 8.290 nan 0.000 0.501 147 D N -0.703 119.773 120.400 0.127 0.000 2.478 147 D HA 0.080 4.720 4.640 0.000 0.000 0.234 147 D C 1.646 177.993 176.300 0.078 0.000 1.154 147 D CA 0.078 54.143 54.000 0.107 0.000 0.874 147 D CB 1.542 42.399 40.800 0.095 0.000 1.198 147 D HN 0.201 nan 8.370 nan 0.000 0.455 148 V N -1.737 118.220 119.914 0.072 0.000 3.608 148 V HA 0.169 4.289 4.120 0.000 0.000 0.269 148 V C 0.525 176.642 176.094 0.038 0.000 1.245 148 V CA 0.525 62.855 62.300 0.051 0.000 1.138 148 V CB -0.044 31.810 31.823 0.051 0.000 0.841 148 V HN 0.415 nan 8.190 nan 0.000 0.451 149 D N -0.914 119.510 120.400 0.041 0.000 2.769 149 D HA 0.153 4.793 4.640 0.000 0.000 0.309 149 D C -1.268 175.052 176.300 0.035 0.000 1.315 149 D CA -0.657 53.361 54.000 0.030 0.000 0.780 149 D CB 0.935 41.749 40.800 0.024 0.000 1.312 149 D HN 0.066 nan 8.370 nan 0.000 0.437 150 N N 1.906 120.622 118.700 0.026 0.000 2.374 150 N HA 0.012 4.752 4.740 0.000 0.000 0.269 150 N C -0.381 175.150 175.510 0.034 0.000 1.310 150 N CA 0.956 54.023 53.050 0.028 0.000 0.877 150 N CB 0.235 38.733 38.487 0.018 0.000 1.096 150 N HN 0.352 nan 8.380 nan 0.000 0.484 151 D N 0.128 120.554 120.400 0.043 0.000 3.041 151 D HA -0.200 4.440 4.640 0.000 0.000 0.220 151 D C -0.146 176.185 176.300 0.052 0.000 1.157 151 D CA 1.054 55.082 54.000 0.046 0.000 0.876 151 D CB -0.998 39.824 40.800 0.036 0.000 1.107 151 D HN 0.737 nan 8.370 nan 0.000 0.422 152 E N 0.616 120.850 120.200 0.058 0.000 2.267 152 E HA 0.198 4.548 4.350 0.000 0.000 0.248 152 E C -0.033 176.616 176.600 0.082 0.000 0.899 152 E CA -0.737 55.700 56.400 0.061 0.000 0.764 152 E CB 0.789 30.518 29.700 0.047 0.000 1.227 152 E HN -0.091 nan 8.360 nan 0.000 0.421 153 R N 2.050 122.611 120.500 0.101 0.000 2.738 153 R HA 0.116 4.456 4.340 0.000 0.000 0.268 153 R C 0.148 176.539 176.300 0.151 0.000 1.062 153 R CA -0.548 55.638 56.100 0.142 0.000 1.158 153 R CB 0.145 30.548 30.300 0.172 0.000 1.046 153 R HN 0.506 nan 8.270 nan 0.000 0.493 154 L N 3.950 125.294 121.223 0.202 0.000 2.462 154 L HA 0.191 4.531 4.340 0.000 0.000 0.272 154 L C -2.111 174.889 176.870 0.217 0.000 1.166 154 L CA -1.072 53.896 54.840 0.213 0.000 0.880 154 L CB 0.310 42.540 42.059 0.285 0.000 1.142 154 L HN 0.401 nan 8.230 nan 0.000 0.473 155 P HA 0.293 nan 4.420 nan 0.000 0.278 155 P C -2.631 174.413 177.300 -0.426 0.000 1.238 155 P CA -1.340 61.706 63.100 -0.090 0.000 0.794 155 P CB 0.006 31.669 31.700 -0.061 0.000 0.955 156 P HA 0.033 nan 4.420 nan 0.000 0.268 156 P C -1.930 175.084 177.300 -0.476 0.000 1.208 156 P CA -0.856 61.551 63.100 -1.154 0.000 0.777 156 P CB -0.602 30.669 31.700 -0.714 0.000 0.875 157 P HA 0.211 nan 4.420 nan 0.000 0.236 157 P C -0.624 176.695 177.300 0.032 0.000 1.749 157 P CA -0.689 62.241 63.100 -0.284 0.000 0.994 157 P CB -0.730 30.858 31.700 -0.186 0.000 1.599 158 F N -0.957 119.110 119.950 0.194 0.000 2.797 158 F HA -0.157 4.370 4.527 0.000 0.000 0.273 158 F C -1.736 174.241 175.800 0.295 0.000 1.020 158 F CA -0.702 57.421 58.000 0.205 0.000 0.961 158 F CB -2.483 36.578 39.000 0.103 0.000 1.020 158 F HN 0.212 nan 8.300 nan 0.000 0.840 159 P HA 0.265 nan 4.420 nan 0.000 0.274 159 P C -0.017 177.385 177.300 0.170 0.000 1.231 159 P CA -0.513 62.684 63.100 0.163 0.000 0.790 159 P CB 1.721 33.460 31.700 0.065 0.000 0.951 160 L N 2.995 124.228 121.223 0.016 0.000 2.455 160 L HA 0.145 4.485 4.340 0.000 0.000 0.272 160 L C 0.280 176.981 176.870 -0.283 0.000 1.174 160 L CA 0.817 55.381 54.840 -0.461 0.000 0.869 160 L CB -0.362 41.389 42.059 -0.513 0.000 1.130 160 L HN 0.296 nan 8.230 nan 0.000 0.474 161 K N 4.428 124.631 120.400 -0.328 0.000 2.221 161 K HA 0.543 4.863 4.320 0.000 0.000 0.243 161 K C -1.151 175.332 176.600 -0.194 0.000 0.968 161 K CA -0.802 55.387 56.287 -0.164 0.000 0.846 161 K CB 1.887 34.332 32.500 -0.091 0.000 1.141 161 K HN 0.739 nan 8.250 nan 0.000 0.434 162 Q N -0.443 119.314 119.800 -0.072 0.000 2.389 162 Q HA 0.705 5.045 4.340 0.000 0.000 0.277 162 Q C -1.575 174.472 176.000 0.078 0.000 1.082 162 Q CA -1.080 54.689 55.803 -0.056 0.000 0.810 162 Q CB 2.392 31.182 28.738 0.087 0.000 1.374 162 Q HN 0.298 nan 8.270 nan 0.000 0.422 163 V N 1.032 120.996 119.914 0.083 0.000 2.851 163 V HA 0.439 4.559 4.120 0.000 0.000 0.307 163 V C -1.409 174.625 176.094 -0.099 0.000 1.129 163 V CA -0.730 61.602 62.300 0.054 0.000 0.932 163 V CB 2.196 34.013 31.823 -0.010 0.000 1.024 163 V HN 0.837 nan 8.190 nan 0.000 0.426 164 K N 4.638 124.858 120.400 -0.301 0.000 2.339 164 K HA 0.620 4.940 4.320 0.000 0.000 0.286 164 K C -0.720 175.636 176.600 -0.406 0.000 1.050 164 K CA -0.270 55.553 56.287 -0.774 0.000 0.956 164 K CB 1.096 33.112 32.500 -0.806 0.000 0.990 164 K HN 0.758 nan 8.250 nan 0.000 0.475 165 V N 2.279 121.959 119.914 -0.389 0.000 2.735 165 V HA 0.626 4.746 4.120 0.000 0.000 0.310 165 V C -2.553 173.414 176.094 -0.211 0.000 1.061 165 V CA -2.419 59.745 62.300 -0.227 0.000 0.913 165 V CB 1.399 33.126 31.823 -0.160 0.000 1.005 165 V HN 0.757 nan 8.190 nan 0.000 0.428 166 P HA 0.489 nan 4.420 nan 0.000 0.285 166 P C -0.486 176.755 177.300 -0.098 0.000 1.259 166 P CA -0.241 62.790 63.100 -0.115 0.000 0.794 166 P CB 1.591 33.240 31.700 -0.084 0.000 0.940 167 I N 4.109 124.629 120.570 -0.083 0.000 2.612 167 I HA 0.345 4.515 4.170 0.000 0.000 0.295 167 I C 0.943 177.035 176.117 -0.040 0.000 1.011 167 I CA -0.664 60.596 61.300 -0.067 0.000 1.326 167 I CB 0.945 38.920 38.000 -0.041 0.000 1.427 167 I HN 0.328 nan 8.210 nan 0.000 0.537 168 M N 2.794 122.372 119.600 -0.036 0.000 2.572 168 M HA 0.552 5.032 4.480 0.000 0.000 0.299 168 M C -0.857 175.422 176.300 -0.035 0.000 1.205 168 M CA -0.870 54.406 55.300 -0.039 0.000 0.876 168 M CB 2.115 34.683 32.600 -0.054 0.000 1.728 168 M HN 0.373 nan 8.290 nan 0.000 0.458 169 E N 1.474 121.646 120.200 -0.047 0.000 2.436 169 E HA 0.035 4.385 4.350 0.000 0.000 0.262 169 E C 0.372 176.930 176.600 -0.071 0.000 1.063 169 E CA 0.192 56.576 56.400 -0.025 0.000 0.944 169 E CB 0.721 30.433 29.700 0.021 0.000 0.950 169 E HN 0.743 nan 8.360 nan 0.000 0.444 170 N N 1.467 120.174 118.700 0.012 0.000 2.104 170 N HA -0.209 4.531 4.740 0.000 0.000 0.190 170 N C 1.847 177.366 175.510 0.015 0.000 1.024 170 N CA 1.079 54.141 53.050 0.019 0.000 0.853 170 N CB -0.189 38.334 38.487 0.061 0.000 1.008 170 N HN 0.594 nan 8.380 nan 0.000 0.424 171 H N 0.891 119.984 119.070 0.037 0.000 2.421 171 H HA -0.020 4.536 4.556 0.000 0.000 0.298 171 H C 1.961 177.319 175.328 0.049 0.000 1.087 171 H CA 0.728 56.800 56.048 0.040 0.000 1.330 171 H CB -0.253 29.525 29.762 0.027 0.000 1.388 171 H HN 0.153 nan 8.280 nan 0.000 0.526 172 I N 1.133 121.285 120.570 -0.698 0.000 2.286 172 I HA -0.212 3.958 4.170 0.000 0.000 0.245 172 I C 3.133 179.186 176.117 -0.106 0.000 1.104 172 I CA 0.763 61.828 61.300 -0.392 0.000 1.397 172 I CB -1.205 36.547 38.000 -0.413 0.000 1.072 172 I HN 0.416 nan 8.210 nan 0.000 0.417 173 c N 1.270 119.825 118.600 -0.074 0.000 2.429 173 c HA -0.225 4.345 4.570 0.000 0.000 0.277 173 c C 2.653 176.817 174.090 0.123 0.000 1.262 173 c CA 1.673 58.021 56.329 0.032 0.000 1.733 173 c CB -0.963 41.544 42.510 -0.005 0.000 2.010 173 c HN 0.562 nan 8.230 nan 0.000 0.483 174 D N 0.412 120.867 120.400 0.092 0.000 2.097 174 D HA -0.070 4.570 4.640 0.000 0.000 0.195 174 D C 2.254 178.762 176.300 0.347 0.000 0.989 174 D CA 2.043 56.154 54.000 0.184 0.000 0.827 174 D CB -0.251 40.652 40.800 0.171 0.000 0.966 174 D HN 0.535 nan 8.370 nan 0.000 0.456 175 A N 0.431 123.386 122.820 0.225 0.000 1.902 175 A HA -0.188 4.132 4.320 0.000 0.000 0.217 175 A C 2.155 179.862 177.584 0.204 0.000 1.181 175 A CA 1.461 53.621 52.037 0.205 0.000 0.623 175 A CB -0.513 18.545 19.000 0.097 0.000 0.818 175 A HN 0.183 nan 8.150 nan 0.000 0.443 176 K N -1.542 118.941 120.400 0.139 0.000 2.063 176 K HA -0.192 4.128 4.320 0.000 0.000 0.208 176 K C 1.762 178.395 176.600 0.055 0.000 1.048 176 K CA 1.833 58.163 56.287 0.072 0.000 0.928 176 K CB -0.388 32.133 32.500 0.034 0.000 0.713 176 K HN 0.608 nan 8.250 nan 0.000 0.442 177 Y N 0.427 120.731 120.300 0.007 0.000 2.403 177 Y HA -0.179 4.371 4.550 0.000 0.000 0.291 177 Y C 2.078 177.916 175.900 -0.103 0.000 1.143 177 Y CA 1.201 59.264 58.100 -0.062 0.000 1.257 177 Y CB -0.089 38.310 38.460 -0.101 0.000 0.984 177 Y HN 0.246 nan 8.280 nan 0.000 0.550 178 H N -0.953 118.187 119.070 0.116 0.000 2.551 178 H HA 0.138 4.694 4.556 -0.000 0.000 0.266 178 H C 0.425 175.756 175.328 0.005 0.000 0.964 178 H CA 0.083 56.171 56.048 0.067 0.000 1.180 178 H CB 0.123 29.926 29.762 0.067 0.000 1.408 178 H HN 0.145 nan 8.280 nan 0.000 0.563 179 L N 0.853 122.124 121.223 0.081 0.000 2.462 179 L HA 0.084 4.424 4.340 0.000 0.000 0.272 179 L C 1.276 178.115 176.870 -0.052 0.000 1.166 179 L CA 0.471 55.314 54.840 0.005 0.000 0.880 179 L CB 0.504 42.552 42.059 -0.019 0.000 1.142 179 L HN 0.337 nan 8.230 nan 0.000 0.473 180 G N 2.529 111.287 108.800 -0.070 0.000 2.198 180 G HA2 -0.116 3.844 3.960 0.000 0.000 0.260 180 G HA3 -0.116 3.844 3.960 0.000 0.000 0.260 180 G C 0.043 174.850 174.900 -0.155 0.000 1.025 180 G CA 0.194 45.224 45.100 -0.117 0.000 0.769 180 G HN 1.028 nan 8.290 nan 0.000 0.507 181 A N -1.651 121.086 122.820 -0.138 0.000 2.515 181 A HA 0.812 5.132 4.320 0.000 0.000 0.296 181 A C 0.310 177.814 177.584 -0.133 0.000 1.094 181 A CA -0.415 51.543 52.037 -0.131 0.000 0.718 181 A CB 0.731 19.714 19.000 -0.029 0.000 1.307 181 A HN 0.420 nan 8.150 nan 0.000 0.408 182 Y N 0.745 121.071 120.300 0.043 0.000 2.457 182 Y HA -0.006 4.544 4.550 -0.000 0.000 0.292 182 Y C 1.493 177.438 175.900 0.074 0.000 1.125 182 Y CA 1.375 59.505 58.100 0.049 0.000 1.254 182 Y CB -0.212 38.269 38.460 0.034 0.000 1.012 182 Y HN 0.558 nan 8.280 nan 0.000 0.555 183 T N 1.208 115.891 114.554 0.215 0.000 2.902 183 T HA 0.194 4.544 4.350 0.000 0.000 0.301 183 T C 0.916 175.783 174.700 0.278 0.000 1.012 183 T CA 0.100 62.324 62.100 0.206 0.000 1.151 183 T CB 0.471 69.412 68.868 0.121 0.000 0.946 183 T HN 0.449 nan 8.240 nan 0.000 0.542 184 G N 2.476 111.400 108.800 0.207 0.000 2.265 184 G HA2 0.003 3.963 3.960 0.000 0.000 0.240 184 G HA3 0.003 3.963 3.960 0.000 0.000 0.240 184 G C 0.777 175.753 174.900 0.127 0.000 1.270 184 G CA -0.658 44.532 45.100 0.150 0.000 0.901 184 G HN 0.715 nan 8.290 nan 0.000 0.507 185 D N 1.105 121.491 120.400 -0.024 0.000 2.190 185 D HA -0.148 4.492 4.640 0.000 0.000 0.200 185 D C 2.035 178.153 176.300 -0.303 0.000 0.992 185 D CA 1.600 55.405 54.000 -0.325 0.000 0.854 185 D CB 0.108 40.799 40.800 -0.180 0.000 0.936 185 D HN 0.703 nan 8.370 nan 0.000 0.462 186 D N 0.230 120.576 120.400 -0.089 0.000 2.355 186 D HA -0.065 4.575 4.640 0.000 0.000 0.218 186 D C 0.412 176.728 176.300 0.027 0.000 1.004 186 D CA 0.048 54.028 54.000 -0.034 0.000 0.880 186 D CB 0.135 40.932 40.800 -0.005 0.000 0.911 186 D HN -0.010 nan 8.370 nan 0.000 0.528 187 V N 1.553 121.523 119.914 0.094 0.000 2.385 187 V HA 0.182 4.302 4.120 0.000 0.000 0.269 187 V C 0.449 176.692 176.094 0.248 0.000 1.043 187 V CA -0.878 61.516 62.300 0.157 0.000 0.906 187 V CB 0.888 32.812 31.823 0.169 0.000 0.995 187 V HN -0.043 nan 8.190 nan 0.000 0.467 188 R N 3.892 124.490 120.500 0.162 0.000 2.442 188 R HA 0.339 4.679 4.340 0.000 0.000 0.291 188 R C 0.499 176.892 176.300 0.155 0.000 1.069 188 R CA 0.426 56.633 56.100 0.178 0.000 1.022 188 R CB 0.299 30.662 30.300 0.106 0.000 0.976 188 R HN 0.698 nan 8.270 nan 0.000 0.443 189 I N 2.653 123.324 120.570 0.168 0.000 3.136 189 I HA 0.059 4.229 4.170 0.000 0.000 0.262 189 I C -0.064 176.101 176.117 0.080 0.000 1.132 189 I CA 0.150 61.494 61.300 0.074 0.000 1.450 189 I CB 0.358 38.336 38.000 -0.038 0.000 1.315 189 I HN 0.222 nan 8.210 nan 0.000 0.460 190 V N 4.567 124.501 119.914 0.032 0.000 2.368 190 V HA 0.251 4.371 4.120 0.000 0.000 0.266 190 V C 0.244 176.362 176.094 0.039 0.000 1.045 190 V CA -0.638 61.663 62.300 0.000 0.000 0.899 190 V CB 0.264 32.032 31.823 -0.092 0.000 1.006 190 V HN 0.207 nan 8.190 nan 0.000 0.470 191 R N 2.682 123.207 120.500 0.042 0.000 2.580 191 R HA 0.264 4.604 4.340 0.000 0.000 0.267 191 R C 0.636 176.918 176.300 -0.029 0.000 1.125 191 R CA -0.700 55.404 56.100 0.007 0.000 1.188 191 R CB 0.455 30.742 30.300 -0.022 0.000 1.155 191 R HN 0.517 nan 8.270 nan 0.000 0.586 192 D N 0.673 121.042 120.400 -0.052 0.000 2.312 192 D HA -0.111 4.529 4.640 0.000 0.000 0.211 192 D C 0.760 176.945 176.300 -0.192 0.000 0.964 192 D CA 1.086 55.061 54.000 -0.041 0.000 0.877 192 D CB -0.048 40.786 40.800 0.056 0.000 0.924 192 D HN 0.510 nan 8.370 nan 0.000 0.515 193 D N -0.646 119.466 120.400 -0.480 0.000 2.319 193 D HA -0.028 4.612 4.640 0.000 0.000 0.230 193 D C 0.543 176.729 176.300 -0.190 0.000 1.094 193 D CA 0.015 53.572 54.000 -0.739 0.000 0.856 193 D CB -0.084 39.932 40.800 -1.307 0.000 0.915 193 D HN 0.161 nan 8.370 nan 0.000 0.517 194 M N 0.088 119.643 119.600 -0.075 0.000 2.821 194 M HA 0.565 5.045 4.480 0.000 0.000 0.304 194 M C -0.946 175.371 176.300 0.027 0.000 1.233 194 M CA -1.136 54.176 55.300 0.019 0.000 0.851 194 M CB 3.083 35.708 32.600 0.042 0.000 1.723 194 M HN -0.071 nan 8.290 nan 0.000 0.493 195 L N -0.009 121.243 121.223 0.047 0.000 2.513 195 L HA 0.604 4.944 4.340 0.000 0.000 0.261 195 L C -1.988 174.914 176.870 0.053 0.000 0.945 195 L CA -0.432 54.429 54.840 0.035 0.000 0.848 195 L CB 1.828 43.894 42.059 0.011 0.000 1.334 195 L HN 0.810 nan 8.230 nan 0.000 0.407 196 c N 3.905 122.510 118.600 0.008 0.000 2.411 196 c HA 1.020 5.590 4.570 0.000 0.000 0.330 196 c C 0.195 174.279 174.090 -0.010 0.000 1.224 196 c CA -0.192 56.148 56.329 0.020 0.000 1.770 196 c CB 0.791 43.290 42.510 -0.019 0.000 2.297 196 c HN 0.937 nan 8.230 nan 0.000 0.507 197 A N 2.140 124.984 122.820 0.039 0.000 2.605 197 A HA 0.957 5.277 4.320 0.000 0.000 0.294 197 A C -0.442 177.165 177.584 0.037 0.000 1.062 197 A CA 0.366 52.383 52.037 -0.032 0.000 0.682 197 A CB 1.049 19.921 19.000 -0.213 0.000 1.278 197 A HN 2.502 nan 8.150 nan 0.000 0.410 198 G N 0.819 109.607 108.800 -0.020 0.000 2.440 198 G HA2 0.476 4.436 3.960 0.000 0.000 0.684 198 G HA3 0.476 4.436 3.960 0.000 0.000 0.684 198 G C -1.010 173.873 174.900 -0.028 0.000 1.309 198 G CA 0.167 45.258 45.100 -0.015 0.000 0.931 198 G HN 2.366 nan 8.290 nan 0.000 0.612 199 N N -2.969 115.711 118.700 -0.034 0.000 3.479 199 N HA 0.658 5.398 4.740 0.000 0.000 0.336 199 N C 1.121 176.609 175.510 -0.036 0.000 1.623 199 N CA 0.544 53.572 53.050 -0.038 0.000 0.759 199 N CB 0.051 38.514 38.487 -0.040 0.000 2.016 199 N HN 1.143 nan 8.380 nan 0.000 0.637 200 T N -3.312 111.219 114.554 -0.037 0.000 3.160 200 T HA 0.057 4.407 4.350 0.000 0.000 0.257 200 T C 1.012 175.697 174.700 -0.025 0.000 1.147 200 T CA 0.906 62.986 62.100 -0.034 0.000 1.064 200 T CB -0.422 68.426 68.868 -0.035 0.000 0.949 200 T HN 0.740 nan 8.240 nan 0.000 0.526 201 R N 0.180 120.665 120.500 -0.024 0.000 2.513 201 R HA 0.322 4.662 4.340 0.000 0.000 0.245 201 R C 0.140 176.429 176.300 -0.018 0.000 0.908 201 R CA -0.604 55.485 56.100 -0.018 0.000 1.023 201 R CB 0.674 30.963 30.300 -0.017 0.000 1.338 201 R HN 0.194 nan 8.270 nan 0.000 0.575 202 R N 0.895 121.379 120.500 -0.026 0.000 2.476 202 R HA 0.444 4.784 4.340 0.000 0.000 0.305 202 R C -1.723 174.564 176.300 -0.021 0.000 0.965 202 R CA -0.730 55.353 56.100 -0.029 0.000 0.867 202 R CB 1.807 32.076 30.300 -0.052 0.000 1.176 202 R HN 0.020 nan 8.270 nan 0.000 0.447 203 D N 0.466 120.862 120.400 -0.008 0.000 2.710 203 D HA 0.181 4.821 4.640 0.000 0.000 0.276 203 D C -0.952 175.357 176.300 0.016 0.000 1.267 203 D CA -0.314 53.692 54.000 0.010 0.000 0.772 203 D CB 1.941 42.739 40.800 -0.004 0.000 1.299 203 D HN 0.412 nan 8.370 nan 0.000 0.421 204 S N -0.445 115.268 115.700 0.021 0.000 2.693 204 S HA 0.831 5.301 4.470 0.000 0.000 0.276 204 S C -0.011 174.578 174.600 -0.017 0.000 1.192 204 S CA -0.456 57.743 58.200 -0.002 0.000 0.994 204 S CB 1.680 64.859 63.200 -0.035 0.000 1.012 204 S HN 0.702 nan 8.310 nan 0.000 0.550 205 c N -0.222 118.379 118.600 0.002 0.000 3.276 205 c HA 0.491 5.061 4.570 0.000 0.000 0.370 205 c C -1.141 172.983 174.090 0.056 0.000 1.624 205 c CA -0.569 55.774 56.329 0.023 0.000 1.179 205 c CB 0.926 43.456 42.510 0.033 0.000 1.909 205 c HN 1.114 nan 8.230 nan 0.000 0.434 206 Q N 0.629 120.474 119.800 0.075 0.000 2.274 206 Q HA 0.409 4.749 4.340 0.000 0.000 0.280 206 Q C 0.960 177.049 176.000 0.148 0.000 1.047 206 Q CA 1.668 57.536 55.803 0.109 0.000 0.907 206 Q CB 0.186 28.985 28.738 0.101 0.000 1.171 206 Q HN 1.746 nan 8.270 nan 0.000 0.381 207 G N 3.959 112.867 108.800 0.180 0.000 2.232 207 G HA2 -0.205 3.755 3.960 0.000 0.000 0.226 207 G HA3 -0.205 3.755 3.960 0.000 0.000 0.226 207 G C 0.387 175.456 174.900 0.282 0.000 0.996 207 G CA 0.189 45.449 45.100 0.266 0.000 0.626 207 G HN 0.727 nan 8.290 nan 0.000 0.509 208 D N 1.096 121.591 120.400 0.160 0.000 2.348 208 D HA 0.196 4.836 4.640 0.000 0.000 0.211 208 D C 1.357 177.694 176.300 0.062 0.000 0.998 208 D CA 0.705 54.765 54.000 0.101 0.000 0.873 208 D CB 0.126 40.949 40.800 0.040 0.000 0.925 208 D HN 0.366 nan 8.370 nan 0.000 0.524 209 S N -0.441 115.305 115.700 0.076 0.000 2.558 209 S HA 0.274 4.744 4.470 0.000 0.000 0.291 209 S C 1.601 176.168 174.600 -0.054 0.000 1.306 209 S CA 0.807 59.042 58.200 0.060 0.000 1.056 209 S CB 0.968 64.304 63.200 0.227 0.000 0.836 209 S HN 0.476 nan 8.310 nan 0.000 0.504 210 G N 2.226 110.974 108.800 -0.087 0.000 2.320 210 G HA2 -0.215 3.745 3.960 0.000 0.000 0.242 210 G HA3 -0.215 3.745 3.960 0.000 0.000 0.242 210 G C 0.517 175.397 174.900 -0.033 0.000 1.033 210 G CA 0.074 45.105 45.100 -0.114 0.000 0.620 210 G HN 1.165 nan 8.290 nan 0.000 0.517 211 G N 1.373 110.172 108.800 -0.002 0.000 2.716 211 G HA2 0.510 4.470 3.960 0.000 0.000 0.251 211 G HA3 0.510 4.470 3.960 0.000 0.000 0.251 211 G C -2.070 172.859 174.900 0.049 0.000 1.224 211 G CA 0.148 45.264 45.100 0.027 0.000 0.891 211 G HN 0.502 nan 8.290 nan 0.000 0.561 212 P HA 0.348 nan 4.420 nan 0.000 0.296 212 P C -1.065 176.241 177.300 0.010 0.000 1.301 212 P CA -0.754 62.368 63.100 0.036 0.000 0.862 212 P CB 2.054 33.778 31.700 0.039 0.000 1.046 213 L N 5.096 126.303 121.223 -0.026 0.000 2.265 213 L HA 0.459 4.799 4.340 0.000 0.000 0.289 213 L C -0.508 176.271 176.870 -0.151 0.000 1.033 213 L CA -0.699 54.042 54.840 -0.164 0.000 0.814 213 L CB 0.921 42.681 42.059 -0.498 0.000 1.203 213 L HN 0.235 nan 8.230 nan 0.000 0.423 214 V N 2.096 121.995 119.914 -0.025 0.000 2.667 214 V HA 0.736 4.856 4.120 0.000 0.000 0.308 214 V C -0.507 175.817 176.094 0.384 0.000 1.048 214 V CA -0.640 61.738 62.300 0.131 0.000 0.928 214 V CB 1.390 33.344 31.823 0.219 0.000 1.004 214 V HN 0.862 nan 8.190 nan 0.000 0.444 215 c N 3.612 122.469 118.600 0.427 0.000 2.441 215 c HA 0.544 5.114 4.570 0.000 0.000 0.318 215 c C 0.049 174.384 174.090 0.409 0.000 1.222 215 c CA -0.810 55.809 56.329 0.484 0.000 1.474 215 c CB 1.276 44.012 42.510 0.377 0.000 2.125 215 c HN 1.056 nan 8.230 nan 0.000 0.479 216 K N 2.444 122.903 120.400 0.099 0.000 2.315 216 K HA 0.491 4.811 4.320 0.000 0.000 0.291 216 K C -0.942 175.575 176.600 -0.139 0.000 1.074 216 K CA 0.056 56.078 56.287 -0.442 0.000 0.936 216 K CB 0.290 32.170 32.500 -1.033 0.000 1.049 216 K HN 0.595 nan 8.250 nan 0.000 0.471 217 V N 5.010 124.878 119.914 -0.077 0.000 2.487 217 V HA 0.151 4.271 4.120 0.000 0.000 0.298 217 V C -0.090 175.964 176.094 -0.067 0.000 1.028 217 V CA -1.136 61.141 62.300 -0.040 0.000 0.860 217 V CB 1.462 33.283 31.823 -0.003 0.000 0.991 217 V HN 0.937 nan 8.190 nan 0.000 0.427 218 N N 3.927 122.587 118.700 -0.067 0.000 2.699 218 N HA -0.226 4.514 4.740 0.000 0.000 0.256 218 N C 1.299 176.767 175.510 -0.070 0.000 0.993 218 N CA 1.448 54.463 53.050 -0.058 0.000 0.759 218 N CB -0.812 37.650 38.487 -0.042 0.000 0.906 218 N HN 1.553 nan 8.380 nan 0.000 0.541 219 G N -1.966 106.767 108.800 -0.112 0.000 2.189 219 G HA2 -0.335 3.625 3.960 0.000 0.000 0.267 219 G HA3 -0.335 3.625 3.960 0.000 0.000 0.267 219 G C 0.200 175.014 174.900 -0.143 0.000 0.975 219 G CA 1.014 46.037 45.100 -0.129 0.000 0.644 219 G HN 0.552 nan 8.290 nan 0.000 0.537 220 T N 0.228 114.708 114.554 -0.123 0.000 2.792 220 T HA 0.455 4.805 4.350 0.000 0.000 0.280 220 T C -0.258 174.421 174.700 -0.035 0.000 0.990 220 T CA -0.456 61.619 62.100 -0.042 0.000 0.960 220 T CB 0.845 69.732 68.868 0.032 0.000 0.939 220 T HN 0.305 nan 8.240 nan 0.000 0.439 221 W N 4.165 125.537 121.300 0.121 0.000 2.469 221 W HA 0.426 5.086 4.660 -0.000 0.000 0.321 221 W C -0.134 176.391 176.519 0.009 0.000 1.415 221 W CA -0.653 56.763 57.345 0.119 0.000 1.308 221 W CB 0.147 29.725 29.460 0.198 0.000 1.368 221 W HN 0.316 nan 8.180 nan 0.000 0.546 222 L N 3.022 124.420 121.223 0.292 0.000 2.334 222 L HA 0.304 4.644 4.340 0.000 0.000 0.276 222 L C 0.242 177.173 176.870 0.101 0.000 1.014 222 L CA -1.218 53.735 54.840 0.189 0.000 0.815 222 L CB 1.737 43.975 42.059 0.297 0.000 1.268 222 L HN 0.322 nan 8.230 nan 0.000 0.428 223 Q N 1.810 121.591 119.800 -0.031 0.000 2.402 223 Q HA 0.229 4.569 4.340 0.000 0.000 0.238 223 Q C 0.645 176.562 176.000 -0.138 0.000 1.126 223 Q CA -0.058 55.676 55.803 -0.115 0.000 0.904 223 Q CB 1.342 29.988 28.738 -0.154 0.000 1.357 223 Q HN 0.836 nan 8.270 nan 0.000 0.491 224 A N 3.449 126.029 122.820 -0.400 0.000 1.968 224 A HA 0.216 4.536 4.320 0.000 0.000 0.217 224 A C 0.869 178.227 177.584 -0.378 0.000 1.169 224 A CA 1.214 52.748 52.037 -0.838 0.000 0.638 224 A CB 0.106 18.051 19.000 -1.758 0.000 0.812 224 A HN 0.740 nan 8.150 nan 0.000 0.446 225 G N -2.672 105.988 108.800 -0.234 0.000 2.684 225 G HA2 0.497 4.457 3.960 0.000 0.000 0.290 225 G HA3 0.497 4.457 3.960 0.000 0.000 0.290 225 G C -1.736 173.211 174.900 0.080 0.000 1.425 225 G CA -0.235 44.832 45.100 -0.055 0.000 0.822 225 G HN 0.349 nan 8.290 nan 0.000 0.482 226 V N 0.870 120.890 119.914 0.176 0.000 2.407 226 V HA 0.330 4.450 4.120 0.000 0.000 0.291 226 V C 0.388 176.564 176.094 0.137 0.000 1.018 226 V CA -0.739 61.646 62.300 0.141 0.000 0.842 226 V CB 1.436 33.292 31.823 0.055 0.000 0.996 226 V HN 0.681 nan 8.190 nan 0.000 0.426 227 V N 4.110 124.071 119.914 0.079 0.000 2.583 227 V HA -0.013 4.107 4.120 0.000 0.000 0.302 227 V C 1.190 177.226 176.094 -0.097 0.000 1.033 227 V CA 1.495 63.655 62.300 -0.234 0.000 1.194 227 V CB 0.457 32.203 31.823 -0.128 0.000 0.879 227 V HN 1.082 nan 8.190 nan 0.000 0.482 228 S N 4.888 120.503 115.700 -0.143 0.000 3.334 228 S HA 0.359 4.829 4.470 0.000 0.000 0.224 228 S C 0.078 174.823 174.600 0.241 0.000 0.959 228 S CA 0.290 58.593 58.200 0.171 0.000 0.815 228 S CB 0.545 63.897 63.200 0.253 0.000 0.861 228 S HN 0.927 nan 8.310 nan 0.000 0.596 229 W N -0.084 121.118 121.300 -0.165 0.000 2.798 229 W HA 0.602 5.262 4.660 0.000 0.000 0.434 229 W C -0.439 176.013 176.519 -0.112 0.000 1.055 229 W CA -0.282 56.971 57.345 -0.153 0.000 1.205 229 W CB 0.185 29.552 29.460 -0.155 0.000 1.460 229 W HN 0.766 nan 8.180 nan 0.000 0.609 230 G N 0.181 108.968 108.800 -0.022 0.000 2.339 230 G HA2 0.263 4.223 3.960 0.000 0.000 0.302 230 G HA3 0.263 4.223 3.960 0.000 0.000 0.302 230 G C -2.084 172.920 174.900 0.174 0.000 1.425 230 G CA -1.059 43.927 45.100 -0.190 0.000 0.899 230 G HN 0.484 nan 8.290 nan 0.000 0.619 231 E N 0.839 121.152 120.200 0.189 0.000 2.001 231 E HA 0.460 4.810 4.350 0.000 0.000 0.279 231 E C 0.981 177.601 176.600 0.034 0.000 1.045 231 E CA 0.448 56.928 56.400 0.134 0.000 0.833 231 E CB 1.007 30.763 29.700 0.094 0.000 1.077 231 E HN 1.640 nan 8.360 nan 0.000 0.397 232 G N 2.481 111.307 108.800 0.043 0.000 2.601 232 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 232 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 232 G C -0.397 174.504 174.900 0.001 0.000 1.294 232 G CA -0.276 44.833 45.100 0.016 0.000 0.912 232 G HN 0.643 nan 8.290 nan 0.000 0.574 233 c N -0.522 118.074 118.600 -0.007 0.000 2.535 233 c HA 0.856 5.426 4.570 0.000 0.000 0.319 233 c C 1.128 175.206 174.090 -0.020 0.000 1.171 233 c CA 0.657 56.978 56.329 -0.013 0.000 1.394 233 c CB 0.485 42.996 42.510 0.001 0.000 1.990 233 c HN 2.706 nan 8.230 nan 0.000 0.466 234 A N 2.131 124.935 122.820 -0.028 0.000 2.832 234 A HA -0.178 4.142 4.320 0.000 0.000 0.280 234 A C 0.230 177.789 177.584 -0.041 0.000 1.464 234 A CA 0.982 53.001 52.037 -0.031 0.000 0.804 234 A CB -1.523 17.466 19.000 -0.019 0.000 1.020 234 A HN 0.855 nan 8.150 nan 0.000 0.563 235 Q N -0.186 119.580 119.800 -0.058 0.000 2.230 235 Q HA 0.441 4.781 4.340 0.000 0.000 0.248 235 Q C -2.390 173.551 176.000 -0.099 0.000 0.915 235 Q CA -1.930 53.830 55.803 -0.073 0.000 0.900 235 Q CB 0.769 29.458 28.738 -0.082 0.000 1.229 235 Q HN 0.491 nan 8.270 nan 0.000 0.439 236 P HA -0.053 nan 4.420 nan 0.000 0.264 236 P C -0.612 176.602 177.300 -0.144 0.000 1.193 236 P CA 0.427 63.469 63.100 -0.096 0.000 0.763 236 P CB 0.197 31.852 31.700 -0.075 0.000 0.810 237 N N 0.786 119.401 118.700 -0.142 0.000 2.741 237 N HA -0.186 4.554 4.740 0.000 0.000 0.251 237 N C -0.361 174.924 175.510 -0.374 0.000 1.112 237 N CA 0.384 53.322 53.050 -0.186 0.000 0.750 237 N CB -0.700 37.693 38.487 -0.156 0.000 1.119 237 N HN 0.446 nan 8.380 nan 0.000 0.561 238 R N -0.456 119.828 120.500 -0.360 0.000 2.738 238 R HA 0.269 4.609 4.340 0.000 0.000 0.280 238 R C -2.591 173.607 176.300 -0.169 0.000 1.456 238 R CA -1.320 54.437 56.100 -0.572 0.000 1.612 238 R CB 0.356 30.352 30.300 -0.507 0.000 1.286 238 R HN 0.195 nan 8.270 nan 0.000 0.660 239 P HA -0.010 nan 4.420 nan 0.000 0.270 239 P C 0.552 177.867 177.300 0.025 0.000 1.227 239 P CA 0.032 63.146 63.100 0.024 0.000 0.788 239 P CB 0.748 32.472 31.700 0.040 0.000 0.926 240 G N 0.956 109.756 108.800 -0.000 0.000 2.442 240 G HA2 0.417 4.377 3.960 0.000 0.000 0.249 240 G HA3 0.417 4.377 3.960 0.000 0.000 0.249 240 G C -0.249 174.567 174.900 -0.140 0.000 1.263 240 G CA -0.544 44.501 45.100 -0.091 0.000 0.846 240 G HN 0.387 nan 8.290 nan 0.000 0.555 241 I N 1.314 121.608 120.570 -0.460 0.000 2.404 241 I HA 0.338 4.508 4.170 0.000 0.000 0.293 241 I C -0.889 174.972 176.117 -0.427 0.000 0.992 241 I CA -0.689 60.335 61.300 -0.461 0.000 1.149 241 I CB 1.623 39.016 38.000 -1.011 0.000 1.315 241 I HN 0.347 nan 8.210 nan 0.000 0.446 242 Y N 2.730 122.949 120.300 -0.135 0.000 2.509 242 Y HA 0.389 4.939 4.550 -0.000 0.000 0.341 242 Y C 0.547 176.446 175.900 -0.003 0.000 1.038 242 Y CA -0.968 57.101 58.100 -0.051 0.000 1.089 242 Y CB 1.789 40.204 38.460 -0.074 0.000 1.241 242 Y HN 0.374 nan 8.280 nan 0.000 0.468 243 T N 2.675 117.331 114.554 0.169 0.000 2.851 243 T HA 0.185 4.535 4.350 0.000 0.000 0.298 243 T C 0.111 174.903 174.700 0.155 0.000 0.977 243 T CA -0.560 61.626 62.100 0.144 0.000 1.126 243 T CB 0.118 69.040 68.868 0.090 0.000 0.916 243 T HN 0.397 nan 8.240 nan 0.000 0.529 244 R N 3.687 124.277 120.500 0.151 0.000 2.272 244 R HA 0.216 4.556 4.340 0.000 0.000 0.334 244 R C 1.063 177.489 176.300 0.210 0.000 1.117 244 R CA -0.274 55.907 56.100 0.135 0.000 0.966 244 R CB -0.096 30.268 30.300 0.106 0.000 1.049 244 R HN 0.525 nan 8.270 nan 0.000 0.477 245 V N 3.197 123.211 119.914 0.166 0.000 2.324 245 V HA -0.331 3.789 4.120 0.000 0.000 0.250 245 V C 2.392 178.609 176.094 0.206 0.000 1.060 245 V CA 2.520 64.937 62.300 0.194 0.000 1.042 245 V CB -0.768 31.123 31.823 0.113 0.000 0.650 245 V HN 0.960 nan 8.190 nan 0.000 0.450 246 T N -2.200 112.470 114.554 0.193 0.000 2.803 246 T HA -0.335 4.015 4.350 0.000 0.000 0.269 246 T C 1.798 176.549 174.700 0.084 0.000 1.052 246 T CA 1.993 64.184 62.100 0.151 0.000 1.136 246 T CB -0.718 68.249 68.868 0.166 0.000 0.864 246 T HN 0.517 nan 8.240 nan 0.000 0.467 247 Y N 1.338 121.590 120.300 -0.082 0.000 2.256 247 Y HA -0.090 4.460 4.550 0.000 0.000 0.288 247 Y C 1.217 176.844 175.900 -0.455 0.000 1.155 247 Y CA 1.129 59.032 58.100 -0.328 0.000 1.203 247 Y CB -0.159 37.980 38.460 -0.536 0.000 0.980 247 Y HN 0.290 nan 8.280 nan 0.000 0.530 248 Y N -1.014 119.402 120.300 0.194 0.000 2.607 248 Y HA 0.161 4.711 4.550 -0.000 0.000 0.266 248 Y C 1.504 177.484 175.900 0.134 0.000 1.178 248 Y CA -0.432 57.778 58.100 0.183 0.000 1.226 248 Y CB -0.273 38.308 38.460 0.202 0.000 1.144 248 Y HN 0.037 nan 8.280 nan 0.000 0.528 249 L N -0.397 120.887 121.223 0.101 0.000 2.013 249 L HA -0.278 4.062 4.340 0.000 0.000 0.212 249 L C 1.823 178.620 176.870 -0.121 0.000 1.073 249 L CA 1.538 56.324 54.840 -0.090 0.000 0.753 249 L CB -0.302 41.738 42.059 -0.031 0.000 0.890 249 L HN 0.219 nan 8.230 nan 0.000 0.432 250 D N -0.784 119.644 120.400 0.047 0.000 2.106 250 D HA -0.263 4.377 4.640 0.000 0.000 0.191 250 D C 1.679 177.962 176.300 -0.029 0.000 0.997 250 D CA 1.474 55.527 54.000 0.089 0.000 0.834 250 D CB -0.334 40.511 40.800 0.075 0.000 0.956 250 D HN 0.448 nan 8.370 nan 0.000 0.448 251 W N 1.449 122.657 121.300 -0.153 0.000 2.355 251 W HA -0.091 4.569 4.660 -0.000 0.000 0.309 251 W C 2.211 178.715 176.519 -0.024 0.000 1.206 251 W CA 1.076 58.309 57.345 -0.187 0.000 1.284 251 W CB -0.496 29.059 29.460 0.158 0.000 1.145 251 W HN -0.118 nan 8.180 nan 0.000 0.502 252 I N -0.278 120.316 120.570 0.041 0.000 2.248 252 I HA -0.384 3.786 4.170 0.000 0.000 0.248 252 I C 2.007 177.982 176.117 -0.236 0.000 1.107 252 I CA 1.923 63.096 61.300 -0.213 0.000 1.373 252 I CB -0.767 37.142 38.000 -0.153 0.000 1.055 252 I HN 0.086 nan 8.210 nan 0.000 0.418 253 H N -1.347 117.680 119.070 -0.071 0.000 2.547 253 H HA -0.036 4.520 4.556 0.000 0.000 0.272 253 H C 1.838 177.119 175.328 -0.077 0.000 0.989 253 H CA 0.359 56.364 56.048 -0.072 0.000 1.214 253 H CB -0.005 29.760 29.762 0.005 0.000 1.389 253 H HN 0.467 nan 8.280 nan 0.000 0.577 254 H N -1.141 117.792 119.070 -0.229 0.000 2.491 254 H HA -0.118 4.438 4.556 0.000 0.000 0.290 254 H C 0.839 175.721 175.328 -0.743 0.000 1.050 254 H CA 0.960 56.712 56.048 -0.494 0.000 1.309 254 H CB 0.451 29.809 29.762 -0.673 0.000 1.392 254 H HN 0.486 nan 8.280 nan 0.000 0.554 255 Y N -0.865 119.221 120.300 -0.356 0.000 2.701 255 Y HA 0.142 4.692 4.550 0.000 0.000 0.275 255 Y C 0.707 176.075 175.900 -0.887 0.000 1.133 255 Y CA -0.203 57.546 58.100 -0.584 0.000 1.241 255 Y CB 0.822 38.810 38.460 -0.786 0.000 1.389 255 Y HN -0.202 nan 8.280 nan 0.000 0.486 256 V N 4.555 124.032 119.914 -0.728 0.000 2.407 256 V HA 0.261 4.381 4.120 0.000 0.000 0.278 256 V C -2.229 173.629 176.094 -0.393 0.000 1.037 256 V CA -2.217 59.555 62.300 -0.880 0.000 0.900 256 V CB 0.686 32.076 31.823 -0.722 0.000 0.983 256 V HN 0.004 nan 8.190 nan 0.000 0.459 257 P HA 0.493 nan 4.420 nan 0.000 0.267 257 P C -0.322 176.951 177.300 -0.045 0.000 1.205 257 P CA 0.407 63.415 63.100 -0.154 0.000 0.765 257 P CB 0.756 32.410 31.700 -0.077 0.000 0.828 258 K N 0.000 120.365 120.400 -0.058 0.000 2.780 258 K HA 0.000 4.320 4.320 0.000 0.000 0.191 258 K CA 0.000 nan 56.287 nan 0.000 0.838 258 K CB 0.000 nan 32.500 nan 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543