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 2za5_1_D 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 0.000 176.128 176.117 0.019 0.000 1.063 16 I CA 0.000 61.304 61.300 0.007 0.000 1.566 16 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 17 V N 4.216 124.140 119.914 0.016 0.000 0.000 17 V HA 1.003 5.123 4.120 -0.000 0.000 0.000 17 V C 0.791 176.892 176.094 0.012 0.000 0.000 17 V CA 0.125 62.435 62.300 0.017 0.000 0.000 17 V CB 1.740 33.570 31.823 0.012 0.000 0.000 17 V HN 1.033 nan 8.190 nan 0.000 0.000 18 G N -1.950 nan 108.800 nan 0.000 0.000 18 G HA2 0.619 4.579 3.960 -0.000 0.000 0.000 18 G HA3 0.619 4.579 3.960 -0.000 0.000 0.000 18 G C -0.126 174.789 174.900 0.025 0.000 0.000 18 G CA 0.299 45.408 45.100 0.017 0.000 0.000 18 G HN 1.628 nan 8.290 nan 0.000 0.000 19 G N -0.551 108.269 108.800 0.033 0.000 2.566 19 G HA2 0.313 4.273 3.960 -0.000 0.000 0.280 19 G HA3 0.313 4.273 3.960 -0.000 0.000 0.280 19 G C 0.154 175.094 174.900 0.065 0.000 1.225 19 G CA 1.781 46.919 45.100 0.063 0.000 0.966 19 G HN 2.101 nan 8.290 nan 0.000 0.560 20 Q N -1.183 118.663 119.800 0.077 0.000 2.630 20 Q HA 0.636 4.976 4.340 -0.000 0.000 0.295 20 Q C -0.874 175.154 176.000 0.046 0.000 0.944 20 Q CA -0.782 55.059 55.803 0.062 0.000 0.766 20 Q CB 1.274 30.057 28.738 0.075 0.000 1.471 20 Q HN 0.679 nan 8.270 nan 0.000 0.416 21 E N 0.543 120.761 120.200 0.029 0.000 2.452 21 E HA 0.246 4.596 4.350 -0.000 0.000 0.261 21 E C -0.434 176.172 176.600 0.010 0.000 0.987 21 E CA 0.354 56.757 56.400 0.005 0.000 0.926 21 E CB 0.613 30.317 29.700 0.006 0.000 0.934 21 E HN 0.529 nan 8.360 nan 0.000 0.452 22 A N 5.247 128.065 122.820 -0.003 0.000 2.440 22 A HA 0.265 4.585 4.320 -0.000 0.000 0.251 22 A C -2.156 175.388 177.584 -0.067 0.000 1.089 22 A CA -1.355 50.701 52.037 0.032 0.000 0.779 22 A CB -0.036 19.046 19.000 0.137 0.000 1.022 22 A HN 0.329 nan 8.150 nan 0.000 0.492 23 P HA 0.078 nan 4.420 nan 0.000 0.266 23 P C 0.527 177.709 177.300 -0.197 0.000 1.195 23 P CA -0.059 62.947 63.100 -0.158 0.000 0.768 23 P CB 0.413 31.983 31.700 -0.216 0.000 0.838 24 R N 1.363 121.789 120.500 -0.123 0.000 2.200 24 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 24 R C 1.714 177.904 176.300 -0.183 0.000 1.127 24 R CA 1.800 57.857 56.100 -0.072 0.000 0.989 24 R CB -0.579 29.752 30.300 0.051 0.000 0.869 24 R HN 0.591 nan 8.270 nan 0.000 0.459 25 S N -0.231 115.287 115.700 -0.303 0.000 2.558 25 S HA 0.097 4.567 4.470 -0.000 0.000 0.217 25 S C 0.594 174.835 174.600 -0.598 0.000 0.975 25 S CA -0.070 57.859 58.200 -0.452 0.000 0.912 25 S CB 0.299 63.291 63.200 -0.346 0.000 0.776 25 S HN -0.062 nan 8.310 nan 0.000 0.526 26 K N 1.170 121.125 120.400 -0.741 0.000 2.144 26 K HA 0.207 4.527 4.320 -0.000 0.000 0.270 26 K C -0.493 175.365 176.600 -1.237 0.000 1.005 26 K CA -0.525 54.967 56.287 -1.327 0.000 0.932 26 K CB 0.265 31.634 32.500 -1.886 0.000 1.021 26 K HN 0.584 nan 8.250 nan 0.000 0.462 27 W N 0.716 121.373 121.300 -1.071 0.000 5.324 27 W HA -0.124 4.536 4.660 -0.000 0.000 0.404 27 W C -1.478 174.218 176.519 -1.373 0.000 1.566 27 W CA -0.514 55.912 57.345 -1.532 0.000 0.927 27 W CB -1.877 27.036 29.460 -0.911 0.000 2.757 27 W HN 0.538 nan 8.180 nan 0.000 1.382 28 P HA -0.185 nan 4.420 nan 0.000 0.225 28 P C 1.225 178.265 177.300 -0.433 0.000 1.148 28 P CA 2.228 64.905 63.100 -0.704 0.000 0.779 28 P CB -0.227 30.939 31.700 -0.891 0.000 0.780 29 W N -0.244 120.991 121.300 -0.108 0.000 3.139 29 W HA 0.319 4.979 4.660 -0.000 0.000 0.260 29 W C 0.713 177.250 176.519 0.030 0.000 1.312 29 W CA -0.545 56.789 57.345 -0.018 0.000 1.606 29 W CB -1.583 27.887 29.460 0.016 0.000 1.118 29 W HN -0.139 nan 8.180 nan 0.000 0.675 30 Q N 2.908 122.702 119.800 -0.009 0.000 2.311 30 Q HA 0.298 4.638 4.340 -0.000 0.000 0.272 30 Q C -0.218 175.902 176.000 0.199 0.000 1.012 30 Q CA -0.002 55.865 55.803 0.106 0.000 0.891 30 Q CB 1.046 29.734 28.738 -0.084 0.000 1.201 30 Q HN 0.262 nan 8.270 nan 0.000 0.391 31 V N 0.758 120.818 119.914 0.245 0.000 3.001 31 V HA 0.808 4.928 4.120 -0.000 0.000 0.314 31 V C -0.726 175.552 176.094 0.305 0.000 1.099 31 V CA -0.744 61.700 62.300 0.239 0.000 0.989 31 V CB 2.102 34.003 31.823 0.130 0.000 1.040 31 V HN 0.723 nan 8.190 nan 0.000 0.434 32 S N 3.226 119.020 115.700 0.156 0.000 2.437 32 S HA 0.708 5.178 4.470 -0.000 0.000 0.305 32 S C -0.570 173.967 174.600 -0.105 0.000 1.109 32 S CA -0.736 57.501 58.200 0.061 0.000 1.099 32 S CB 0.393 63.445 63.200 -0.247 0.000 1.004 32 S HN 0.766 nan 8.310 nan 0.000 0.475 33 L N 5.295 126.328 121.223 -0.318 0.000 2.312 33 L HA 0.646 4.986 4.340 -0.000 0.000 0.281 33 L C 0.294 176.951 176.870 -0.355 0.000 1.070 33 L CA -0.880 53.704 54.840 -0.425 0.000 0.805 33 L CB 0.736 42.300 42.059 -0.824 0.000 1.174 33 L HN 0.502 nan 8.230 nan 0.000 0.434 34 R N 2.331 122.900 120.500 0.116 0.000 2.621 34 R HA 0.579 4.919 4.340 -0.000 0.000 0.292 34 R C -1.103 175.594 176.300 0.661 0.000 0.969 34 R CA -0.754 55.583 56.100 0.395 0.000 0.887 34 R CB 2.532 33.035 30.300 0.339 0.000 1.180 34 R HN 0.384 nan 8.270 nan 0.000 0.450 35 V N 2.677 122.898 119.914 0.512 0.000 2.513 35 V HA 0.281 4.401 4.120 -0.000 0.000 0.299 35 V C -0.492 175.578 176.094 -0.040 0.000 1.035 35 V CA -0.776 61.645 62.300 0.202 0.000 0.889 35 V CB 1.479 33.165 31.823 -0.228 0.000 0.988 35 V HN 0.837 nan 8.190 nan 0.000 0.440 36 H N 4.884 123.705 119.070 -0.416 0.000 2.848 36 H HA 0.622 5.178 4.556 -0.000 0.000 0.341 36 H C 0.301 175.236 175.328 -0.654 0.000 1.060 36 H CA 1.212 56.581 56.048 -1.132 0.000 1.444 36 H CB 0.968 30.107 29.762 -1.038 0.000 1.446 36 H HN 1.002 nan 8.280 nan 0.000 0.583 37 G N 3.529 111.564 108.800 -1.274 0.000 2.604 37 G HA2 0.067 4.027 3.960 -0.000 0.000 0.242 37 G HA3 0.067 4.027 3.960 -0.000 0.000 0.242 37 G C -1.738 172.716 174.900 -0.744 0.000 1.208 37 G CA -0.330 44.240 45.100 -0.883 0.000 0.912 37 G HN 0.506 nan 8.290 nan 0.000 0.502 38 P HA 0.049 nan 4.420 nan 0.000 0.218 38 P C -0.098 177.142 177.300 -0.100 0.000 1.148 38 P CA 1.538 64.512 63.100 -0.210 0.000 0.822 38 P CB -0.176 31.483 31.700 -0.069 0.000 0.784 39 Y N -4.952 115.159 120.300 -0.315 0.000 2.655 39 Y HA 0.591 5.141 4.550 -0.000 0.000 0.336 39 Y C -1.219 174.531 175.900 -0.249 0.000 1.154 39 Y CA -2.547 55.399 58.100 -0.257 0.000 1.055 39 Y CB -0.134 38.196 38.460 -0.216 0.000 1.295 39 Y HN -0.304 nan 8.280 nan 0.000 0.465 40 W N 3.694 125.003 121.300 0.015 0.000 2.351 40 W HA 0.391 5.051 4.660 -0.000 0.000 0.421 40 W C 0.082 176.620 176.519 0.031 0.000 1.000 40 W CA -0.260 57.088 57.345 0.005 0.000 1.610 40 W CB 0.595 30.120 29.460 0.108 0.000 1.700 40 W HN 0.425 nan 8.180 nan 0.000 0.351 41 M N 3.321 122.858 119.600 -0.106 0.000 2.180 41 M HA 0.151 4.631 4.480 -0.000 0.000 0.358 41 M C 0.309 176.766 176.300 0.262 0.000 1.233 41 M CA -0.651 54.593 55.300 -0.094 0.000 1.114 41 M CB 0.501 32.758 32.600 -0.572 0.000 1.594 41 M HN 0.375 nan 8.290 nan 0.000 0.467 42 H N 4.830 124.059 119.070 0.265 0.000 2.964 42 H HA 0.063 4.619 4.556 -0.000 0.000 0.328 42 H C -0.251 175.178 175.328 0.168 0.000 1.030 42 H CA 1.011 57.106 56.048 0.077 0.000 1.445 42 H CB 0.333 30.009 29.762 -0.144 0.000 1.449 42 H HN 0.628 nan 8.280 nan 0.000 0.581 43 F N 1.151 120.819 119.950 -0.469 0.000 2.834 43 F HA 0.427 4.954 4.527 -0.000 0.000 0.332 43 F C -0.471 175.146 175.800 -0.304 0.000 1.056 43 F CA -0.679 57.171 58.000 -0.250 0.000 1.178 43 F CB 0.078 39.011 39.000 -0.112 0.000 1.037 43 F HN 0.457 nan 8.300 nan 0.000 0.580 44 c N 0.548 118.434 118.600 -1.190 0.000 3.312 44 c HA 0.766 5.336 4.570 -0.000 0.000 0.332 44 c C 0.559 174.355 174.090 -0.490 0.000 1.340 44 c CA -0.539 55.403 56.329 -0.645 0.000 1.265 44 c CB 1.183 43.330 42.510 -0.605 0.000 1.563 44 c HN 0.701 nan 8.230 nan 0.000 0.471 45 G N -0.093 108.663 108.800 -0.073 0.000 2.552 45 G HA2 0.820 4.780 3.960 -0.000 0.000 0.318 45 G HA3 0.820 4.780 3.960 -0.000 0.000 0.318 45 G C -0.285 174.618 174.900 0.005 0.000 1.240 45 G CA 0.219 45.380 45.100 0.102 0.000 1.002 45 G HN 1.396 nan 8.290 nan 0.000 0.493 46 G N -1.483 107.363 108.800 0.077 0.000 2.600 46 G HA2 0.658 4.618 3.960 -0.000 0.000 0.293 46 G HA3 0.658 4.618 3.960 -0.000 0.000 0.293 46 G C -0.935 174.046 174.900 0.135 0.000 1.408 46 G CA 0.294 45.435 45.100 0.069 0.000 0.782 46 G HN 1.492 nan 8.290 nan 0.000 0.482 47 S N -1.118 114.669 115.700 0.146 0.000 2.536 47 S HA 0.648 5.118 4.470 -0.000 0.000 0.287 47 S C -1.097 173.626 174.600 0.205 0.000 1.101 47 S CA -0.678 57.650 58.200 0.213 0.000 0.950 47 S CB 1.953 65.257 63.200 0.173 0.000 1.056 47 S HN 1.080 nan 8.310 nan 0.000 0.481 48 L N 3.520 124.898 121.223 0.258 0.000 2.325 48 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 48 L C 0.569 177.580 176.870 0.235 0.000 1.089 48 L CA -0.155 54.829 54.840 0.239 0.000 0.836 48 L CB 0.064 42.261 42.059 0.231 0.000 1.184 48 L HN 0.844 nan 8.230 nan 0.000 0.444 49 I N 1.350 122.061 120.570 0.234 0.000 4.057 49 I HA 0.340 4.510 4.170 -0.000 0.000 0.334 49 I C 0.215 176.506 176.117 0.289 0.000 1.308 49 I CA -0.142 61.282 61.300 0.206 0.000 1.125 49 I CB -0.037 38.060 38.000 0.161 0.000 1.034 49 I HN 0.560 nan 8.210 nan 0.000 0.401 50 H N 1.053 120.255 119.070 0.220 0.000 3.042 50 H HA 0.302 4.858 4.556 -0.000 0.000 0.346 50 H C -2.740 172.722 175.328 0.223 0.000 1.294 50 H CA -1.025 55.165 56.048 0.236 0.000 1.141 50 H CB 2.328 32.280 29.762 0.318 0.000 1.872 50 H HN -0.322 nan 8.280 nan 0.000 0.541 51 P HA -0.072 nan 4.420 nan 0.000 0.222 51 P C 0.799 178.188 177.300 0.149 0.000 1.147 51 P CA 1.341 64.416 63.100 -0.042 0.000 0.790 51 P CB 0.301 31.898 31.700 -0.172 0.000 0.780 52 Q N -2.815 117.267 119.800 0.470 0.000 2.189 52 Q HA 0.113 4.453 4.340 -0.000 0.000 0.223 52 Q C -0.839 175.065 176.000 -0.160 0.000 0.828 52 Q CA -0.177 55.706 55.803 0.132 0.000 0.967 52 Q CB 0.415 29.178 28.738 0.042 0.000 1.139 52 Q HN 0.117 nan 8.270 nan 0.000 0.497 53 W N -0.174 121.259 121.300 0.222 0.000 2.883 53 W HA 0.546 5.206 4.660 -0.000 0.000 0.335 53 W C -0.991 175.593 176.519 0.108 0.000 1.083 53 W CA -0.678 56.731 57.345 0.106 0.000 1.233 53 W CB 1.516 31.003 29.460 0.045 0.000 1.412 53 W HN -0.335 nan 8.180 nan 0.000 0.490 54 V N 4.504 124.594 119.914 0.294 0.000 2.513 54 V HA 0.430 4.550 4.120 -0.000 0.000 0.299 54 V C -0.756 175.459 176.094 0.202 0.000 1.035 54 V CA -1.043 61.380 62.300 0.205 0.000 0.889 54 V CB 1.521 33.414 31.823 0.117 0.000 0.988 54 V HN 0.374 nan 8.190 nan 0.000 0.440 55 L N 5.036 126.359 121.223 0.166 0.000 2.295 55 L HA 0.817 5.157 4.340 -0.000 0.000 0.285 55 L C -0.022 176.901 176.870 0.089 0.000 1.035 55 L CA 1.066 55.989 54.840 0.138 0.000 0.806 55 L CB 1.624 43.758 42.059 0.125 0.000 1.214 55 L HN 0.835 nan 8.230 nan 0.000 0.426 56 T N 3.059 117.648 114.554 0.058 0.000 2.647 56 T HA 0.829 5.179 4.350 -0.000 0.000 0.295 56 T C -1.253 173.407 174.700 -0.065 0.000 1.126 56 T CA -0.065 62.029 62.100 -0.009 0.000 1.040 56 T CB 1.173 70.017 68.868 -0.041 0.000 1.472 56 T HN 0.864 nan 8.240 nan 0.000 0.500 57 A N 0.530 123.255 122.820 -0.159 0.000 2.310 57 A HA 0.732 5.052 4.320 -0.000 0.000 0.299 57 A C 1.492 178.841 177.584 -0.391 0.000 1.147 57 A CA 0.235 52.113 52.037 -0.265 0.000 0.818 57 A CB 0.344 19.143 19.000 -0.335 0.000 1.096 57 A HN 1.185 nan 8.150 nan 0.000 0.495 58 A N 1.282 123.784 122.820 -0.530 0.000 1.908 58 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 58 A C 1.798 178.915 177.584 -0.779 0.000 1.181 58 A CA 1.927 53.483 52.037 -0.802 0.000 0.627 58 A CB -1.091 17.031 19.000 -1.464 0.000 0.818 58 A HN 1.107 nan 8.150 nan 0.000 0.445 59 H N -1.891 116.812 119.070 -0.611 0.000 2.545 59 H HA -0.046 4.510 4.556 -0.000 0.000 0.282 59 H C 1.799 177.145 175.328 0.031 0.000 1.020 59 H CA 1.255 57.260 56.048 -0.071 0.000 1.243 59 H CB -0.764 29.092 29.762 0.156 0.000 1.377 59 H HN 0.431 nan 8.280 nan 0.000 0.581 60 c N 1.214 119.566 118.600 -0.413 0.000 2.446 60 c HA -0.007 4.563 4.570 -0.000 0.000 0.279 60 c C 2.586 176.755 174.090 0.132 0.000 1.366 60 c CA 0.875 57.156 56.329 -0.081 0.000 1.763 60 c CB -0.461 41.958 42.510 -0.151 0.000 1.929 60 c HN 0.719 nan 8.230 nan 0.000 0.509 61 V N -2.943 116.985 119.914 0.024 0.000 3.398 61 V HA 0.588 4.708 4.120 -0.000 0.000 0.298 61 V C 0.643 176.772 176.094 0.057 0.000 1.496 61 V CA 0.629 62.965 62.300 0.060 0.000 1.044 61 V CB -0.345 31.514 31.823 0.060 0.000 0.880 61 V HN 0.330 nan 8.190 nan 0.000 0.443 62 G N 0.553 109.406 108.800 0.089 0.000 2.975 62 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 62 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 62 G C -2.397 172.715 174.900 0.353 0.000 1.334 62 G CA -0.241 44.981 45.100 0.204 0.000 0.843 62 G HN -0.026 nan 8.290 nan 0.000 0.548 63 P HA 0.125 nan 4.420 nan 0.000 0.236 63 P C -0.411 176.992 177.300 0.171 0.000 1.177 63 P CA 0.309 63.613 63.100 0.339 0.000 0.773 63 P CB 0.274 32.091 31.700 0.194 0.000 0.878 64 D N 0.404 120.877 120.400 0.121 0.000 2.390 64 D HA 0.095 4.735 4.640 -0.000 0.000 0.249 64 D C 0.152 176.489 176.300 0.062 0.000 1.144 64 D CA -0.125 53.917 54.000 0.070 0.000 0.880 64 D CB 1.019 41.845 40.800 0.043 0.000 1.182 64 D HN -0.177 nan 8.370 nan 0.000 0.451 65 V N 3.706 123.649 119.914 0.049 0.000 2.479 65 V HA 0.025 4.145 4.120 -0.000 0.000 0.281 65 V C 0.576 176.685 176.094 0.024 0.000 1.031 65 V CA 0.211 62.535 62.300 0.041 0.000 1.038 65 V CB 0.307 32.152 31.823 0.037 0.000 0.981 65 V HN 0.379 nan 8.190 nan 0.000 0.478 66 K N 2.931 123.343 120.400 0.019 0.000 2.211 66 K HA 0.431 4.751 4.320 -0.000 0.000 0.237 66 K C -0.296 176.310 176.600 0.010 0.000 1.002 66 K CA -0.861 55.428 56.287 0.003 0.000 0.885 66 K CB 0.675 33.164 32.500 -0.018 0.000 1.136 66 K HN 0.604 nan 8.250 nan 0.000 0.448 67 D N 1.035 121.438 120.400 0.005 0.000 2.390 67 D HA 0.003 4.643 4.640 -0.000 0.000 0.249 67 D C 0.744 177.059 176.300 0.025 0.000 1.144 67 D CA -0.131 53.876 54.000 0.011 0.000 0.880 67 D CB 0.844 41.646 40.800 0.004 0.000 1.182 67 D HN 0.241 nan 8.370 nan 0.000 0.451 68 L N 4.371 125.608 121.223 0.024 0.000 2.129 68 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 68 L C 2.409 179.308 176.870 0.048 0.000 1.087 68 L CA 1.821 56.679 54.840 0.030 0.000 0.757 68 L CB -1.144 40.922 42.059 0.011 0.000 0.896 68 L HN 0.643 nan 8.230 nan 0.000 0.434 69 A N -1.023 121.822 122.820 0.041 0.000 2.070 69 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 69 A C 2.243 179.913 177.584 0.144 0.000 1.159 69 A CA 1.343 53.414 52.037 0.057 0.000 0.656 69 A CB -0.620 18.386 19.000 0.011 0.000 0.800 69 A HN 0.356 nan 8.150 nan 0.000 0.453 70 A N -1.578 121.321 122.820 0.132 0.000 2.251 70 A HA 0.493 4.813 4.320 -0.000 0.000 0.209 70 A C 0.435 178.248 177.584 0.381 0.000 1.187 70 A CA 0.126 52.280 52.037 0.195 0.000 0.823 70 A CB -0.303 18.735 19.000 0.062 0.000 0.846 70 A HN 0.553 nan 8.150 nan 0.000 0.486 71 L N -0.685 120.735 121.223 0.328 0.000 2.362 71 L HA 0.867 5.207 4.340 -0.000 0.000 0.271 71 L C -0.779 176.154 176.870 0.106 0.000 1.002 71 L CA -0.642 54.374 54.840 0.294 0.000 0.818 71 L CB 1.776 43.945 42.059 0.184 0.000 1.298 71 L HN 0.103 nan 8.230 nan 0.000 0.420 72 R N 2.107 122.621 120.500 0.023 0.000 2.771 72 R HA 0.828 5.168 4.340 -0.000 0.000 0.274 72 R C -1.689 174.551 176.300 -0.101 0.000 0.987 72 R CA -0.671 55.292 56.100 -0.228 0.000 0.908 72 R CB 2.381 32.274 30.300 -0.679 0.000 1.213 72 R HN 0.447 nan 8.270 nan 0.000 0.468 73 V N 2.314 122.154 119.914 -0.124 0.000 2.555 73 V HA 0.488 4.608 4.120 -0.000 0.000 0.302 73 V C -0.696 175.339 176.094 -0.099 0.000 1.038 73 V CA -0.720 61.530 62.300 -0.083 0.000 0.887 73 V CB 1.777 33.569 31.823 -0.052 0.000 0.991 73 V HN 0.642 nan 8.190 nan 0.000 0.434 74 Q N 3.824 123.574 119.800 -0.082 0.000 2.333 74 Q HA 0.626 4.966 4.340 -0.000 0.000 0.267 74 Q C -1.072 174.912 176.000 -0.028 0.000 1.012 74 Q CA -0.281 55.473 55.803 -0.083 0.000 0.824 74 Q CB 1.623 30.280 28.738 -0.135 0.000 1.290 74 Q HN 0.673 nan 8.270 nan 0.000 0.449 75 L N 1.804 123.024 121.223 -0.004 0.000 2.505 75 L HA 0.436 4.776 4.340 -0.000 0.000 0.226 75 L C 0.825 177.740 176.870 0.076 0.000 1.211 75 L CA -0.882 53.985 54.840 0.044 0.000 0.828 75 L CB 0.283 42.364 42.059 0.037 0.000 1.331 75 L HN 0.630 nan 8.230 nan 0.000 0.513 76 R N 1.341 121.902 120.500 0.102 0.000 2.480 76 R HA 0.028 4.368 4.340 -0.000 0.000 0.303 76 R C -0.839 175.545 176.300 0.140 0.000 0.985 76 R CA 0.450 56.641 56.100 0.153 0.000 1.051 76 R CB 0.141 30.477 30.300 0.060 0.000 0.935 76 R HN 0.559 nan 8.270 nan 0.000 0.410 77 E N 2.562 122.895 120.200 0.221 0.000 2.256 77 E HA 0.014 4.364 4.350 -0.000 0.000 0.267 77 E C -0.033 176.718 176.600 0.251 0.000 0.892 77 E CA -0.644 55.856 56.400 0.167 0.000 0.775 77 E CB 2.020 31.760 29.700 0.067 0.000 1.207 77 E HN 0.466 nan 8.360 nan 0.000 0.420 78 Q N 0.940 120.821 119.800 0.135 0.000 2.123 78 Q HA -0.059 4.281 4.340 -0.000 0.000 0.199 78 Q C -0.408 175.525 176.000 -0.112 0.000 0.966 78 Q CA 1.761 57.559 55.803 -0.008 0.000 0.845 78 Q CB 0.174 28.862 28.738 -0.084 0.000 0.907 78 Q HN 0.463 nan 8.270 nan 0.000 0.439 79 H N -0.808 118.427 119.070 0.275 0.000 2.727 79 H HA 0.373 4.929 4.556 -0.000 0.000 0.330 79 H C -0.957 174.528 175.328 0.262 0.000 0.986 79 H CA -0.703 55.552 56.048 0.344 0.000 1.251 79 H CB 1.109 31.040 29.762 0.282 0.000 1.493 79 H HN 0.059 nan 8.280 nan 0.000 0.515 80 L N 3.760 125.030 121.223 0.079 0.000 2.543 80 L HA -0.198 4.142 4.340 -0.000 0.000 0.285 80 L C 0.280 176.971 176.870 -0.298 0.000 1.236 80 L CA 0.691 55.180 54.840 -0.585 0.000 0.871 80 L CB -0.023 41.251 42.059 -1.309 0.000 1.121 80 L HN 0.936 nan 8.230 nan 0.000 0.501 81 Y N 0.139 120.337 120.300 -0.169 0.000 4.174 81 Y HA -0.380 4.170 4.550 -0.000 0.000 0.342 81 Y C 1.244 177.010 175.900 -0.223 0.000 1.178 81 Y CA 1.283 59.249 58.100 -0.223 0.000 1.879 81 Y CB -2.143 36.101 38.460 -0.361 0.000 0.896 81 Y HN 0.487 nan 8.280 nan 0.000 0.429 82 Y N 0.002 120.402 120.300 0.165 0.000 2.220 82 Y HA -0.034 4.516 4.550 -0.000 0.000 0.291 82 Y C 1.798 177.745 175.900 0.079 0.000 1.129 82 Y CA 1.961 60.136 58.100 0.126 0.000 1.161 82 Y CB 0.010 38.543 38.460 0.121 0.000 0.997 82 Y HN 0.168 nan 8.280 nan 0.000 0.522 83 Q N 0.910 120.821 119.800 0.185 0.000 2.263 83 Q HA 0.130 4.470 4.340 -0.000 0.000 0.337 83 Q C -1.115 174.916 176.000 0.052 0.000 0.906 83 Q CA -0.122 55.743 55.803 0.105 0.000 1.124 83 Q CB 0.166 28.957 28.738 0.088 0.000 1.255 83 Q HN 0.319 nan 8.270 nan 0.000 0.435 84 D N 1.957 122.383 120.400 0.043 0.000 2.493 84 D HA -0.017 4.623 4.640 -0.000 0.000 0.240 84 D C 0.084 176.378 176.300 -0.009 0.000 1.142 84 D CA 0.899 54.905 54.000 0.009 0.000 0.872 84 D CB 0.616 41.435 40.800 0.033 0.000 1.173 84 D HN 0.065 nan 8.370 nan 0.000 0.467 85 Q N 1.934 121.712 119.800 -0.037 0.000 2.771 85 Q HA 0.211 4.551 4.340 -0.000 0.000 0.247 85 Q C -0.890 175.056 176.000 -0.090 0.000 0.986 85 Q CA -0.816 54.957 55.803 -0.050 0.000 0.713 85 Q CB 1.073 29.792 28.738 -0.031 0.000 1.241 85 Q HN 0.170 nan 8.270 nan 0.000 0.488 86 L N 2.192 123.328 121.223 -0.145 0.000 2.426 86 L HA 0.286 4.626 4.340 -0.000 0.000 0.271 86 L C -0.242 176.506 176.870 -0.204 0.000 1.169 86 L CA 0.530 55.230 54.840 -0.233 0.000 0.836 86 L CB 0.353 42.148 42.059 -0.441 0.000 1.112 86 L HN 0.460 nan 8.230 nan 0.000 0.465 87 L N 5.799 126.909 121.223 -0.189 0.000 2.333 87 L HA 0.484 4.824 4.340 -0.000 0.000 0.280 87 L C -2.116 174.659 176.870 -0.158 0.000 1.004 87 L CA -1.830 52.924 54.840 -0.142 0.000 0.820 87 L CB 1.988 43.991 42.059 -0.094 0.000 1.247 87 L HN 0.439 nan 8.230 nan 0.000 0.416 88 P HA 0.132 nan 4.420 nan 0.000 0.274 88 P C -0.755 176.485 177.300 -0.100 0.000 1.231 88 P CA -0.262 62.764 63.100 -0.123 0.000 0.790 88 P CB 1.667 33.309 31.700 -0.098 0.000 0.951 89 V N 1.857 121.723 119.914 -0.081 0.000 2.513 89 V HA 0.190 4.310 4.120 -0.000 0.000 0.299 89 V C 1.477 177.523 176.094 -0.080 0.000 1.035 89 V CA 0.103 62.353 62.300 -0.084 0.000 0.889 89 V CB 1.392 33.185 31.823 -0.051 0.000 0.988 89 V HN 0.740 nan 8.190 nan 0.000 0.440 90 S N 3.700 119.332 115.700 -0.113 0.000 2.497 90 S HA 0.343 4.813 4.470 -0.000 0.000 0.218 90 S C 0.663 175.215 174.600 -0.081 0.000 1.023 90 S CA -0.245 57.899 58.200 -0.093 0.000 0.913 90 S CB 0.348 63.485 63.200 -0.105 0.000 0.800 90 S HN 0.639 nan 8.310 nan 0.000 0.505 91 R N 0.192 120.626 120.500 -0.110 0.000 2.604 91 R HA 0.588 4.928 4.340 -0.000 0.000 0.281 91 R C -1.733 174.545 176.300 -0.036 0.000 1.020 91 R CA -0.471 55.591 56.100 -0.063 0.000 0.899 91 R CB 1.942 32.205 30.300 -0.062 0.000 1.205 91 R HN 0.249 nan 8.270 nan 0.000 0.450 92 I N 4.663 125.237 120.570 0.006 0.000 2.389 92 I HA 0.427 4.597 4.170 -0.000 0.000 0.288 92 I C -0.288 175.854 176.117 0.041 0.000 0.999 92 I CA -0.594 60.726 61.300 0.033 0.000 1.129 92 I CB 1.618 39.642 38.000 0.041 0.000 1.288 92 I HN 0.379 nan 8.210 nan 0.000 0.444 93 I N 7.003 127.603 120.570 0.050 0.000 2.382 93 I HA 0.430 4.600 4.170 -0.000 0.000 0.286 93 I C -0.595 175.636 176.117 0.191 0.000 1.002 93 I CA -0.831 60.481 61.300 0.020 0.000 1.135 93 I CB 1.860 39.687 38.000 -0.289 0.000 1.288 93 I HN 0.170 nan 8.210 nan 0.000 0.448 94 V N 4.987 125.021 119.914 0.201 0.000 2.459 94 V HA 0.264 4.384 4.120 -0.000 0.000 0.295 94 V C 0.289 176.475 176.094 0.155 0.000 1.029 94 V CA -0.733 61.661 62.300 0.156 0.000 0.874 94 V CB 1.731 33.608 31.823 0.089 0.000 0.985 94 V HN 0.632 nan 8.190 nan 0.000 0.438 95 H N 7.738 126.642 119.070 -0.278 0.000 3.034 95 H HA 0.046 4.602 4.556 -0.000 0.000 0.324 95 H C -1.523 173.729 175.328 -0.127 0.000 1.015 95 H CA -0.763 54.931 56.048 -0.590 0.000 1.429 95 H CB 1.834 30.947 29.762 -1.081 0.000 1.429 95 H HN 0.404 nan 8.280 nan 0.000 0.585 96 P HA -0.105 nan 4.420 nan 0.000 0.223 96 P C 0.974 178.371 177.300 0.162 0.000 1.151 96 P CA 0.757 63.881 63.100 0.040 0.000 0.787 96 P CB 0.468 32.163 31.700 -0.008 0.000 0.788 97 Q N -0.977 119.014 119.800 0.318 0.000 2.436 97 Q HA 0.003 4.343 4.340 -0.000 0.000 0.209 97 Q C 0.608 176.768 176.000 0.266 0.000 0.965 97 Q CA 0.140 56.115 55.803 0.287 0.000 0.910 97 Q CB -0.546 28.369 28.738 0.295 0.000 0.980 97 Q HN 0.329 nan 8.270 nan 0.000 0.491 98 F N 1.331 121.350 119.950 0.115 0.000 2.456 98 F HA 0.069 4.596 4.527 -0.000 0.000 0.358 98 F C 0.588 176.504 175.800 0.193 0.000 1.095 98 F CA -0.352 57.679 58.000 0.051 0.000 1.216 98 F CB 0.307 39.292 39.000 -0.025 0.000 1.125 98 F HN 0.053 nan 8.300 nan 0.000 0.549 99 Y N 1.348 120.994 120.300 -1.090 0.000 2.449 99 Y HA 0.332 4.882 4.550 -0.000 0.000 0.278 99 Y C -0.071 175.036 175.900 -1.322 0.000 1.066 99 Y CA -0.083 57.309 58.100 -1.181 0.000 1.166 99 Y CB 0.003 38.188 38.460 -0.459 0.000 1.346 99 Y HN 0.489 nan 8.280 nan 0.000 0.562 100 T N 0.489 114.180 114.554 -1.438 0.000 2.916 100 T HA 0.639 4.989 4.350 -0.000 0.000 0.298 100 T C 0.882 175.311 174.700 -0.452 0.000 1.031 100 T CA 0.035 61.651 62.100 -0.807 0.000 0.993 100 T CB 1.722 70.191 68.868 -0.666 0.000 1.045 100 T HN 0.369 nan 8.240 nan 0.000 0.454 101 A N 3.136 125.852 122.820 -0.173 0.000 1.948 101 A HA -0.106 4.213 4.320 -0.000 0.000 0.220 101 A C 1.912 179.136 177.584 -0.600 0.000 1.177 101 A CA 1.885 53.819 52.037 -0.172 0.000 0.636 101 A CB -0.623 18.223 19.000 -0.257 0.000 0.815 101 A HN 0.801 nan 8.150 nan 0.000 0.449 102 Q N -0.552 118.696 119.800 -0.919 0.000 2.230 102 Q HA 0.122 4.462 4.340 -0.000 0.000 0.202 102 Q C 1.766 177.451 176.000 -0.525 0.000 0.963 102 Q CA 1.042 56.188 55.803 -1.095 0.000 0.866 102 Q CB -0.295 27.817 28.738 -1.043 0.000 0.931 102 Q HN 0.773 nan 8.270 nan 0.000 0.452 103 I N -1.181 119.111 120.570 -0.464 0.000 2.480 103 I HA 0.076 4.246 4.170 -0.000 0.000 0.251 103 I C 1.118 177.112 176.117 -0.205 0.000 1.124 103 I CA 0.791 61.886 61.300 -0.343 0.000 1.444 103 I CB 0.088 37.788 38.000 -0.501 0.000 1.098 103 I HN 0.309 nan 8.210 nan 0.000 0.428 104 G N -0.509 108.192 108.800 -0.165 0.000 2.318 104 G HA2 0.186 4.146 3.960 -0.000 0.000 0.367 104 G HA3 0.186 4.146 3.960 -0.000 0.000 0.367 104 G C 0.235 175.150 174.900 0.025 0.000 1.260 104 G CA -0.391 44.689 45.100 -0.034 0.000 1.055 104 G HN 0.804 nan 8.290 nan 0.000 0.484 105 A N -1.223 121.592 122.820 -0.009 0.000 2.826 105 A HA -0.116 4.204 4.320 -0.000 0.000 0.274 105 A C 0.709 178.138 177.584 -0.257 0.000 1.443 105 A CA 2.162 54.041 52.037 -0.264 0.000 0.833 105 A CB -1.662 17.220 19.000 -0.198 0.000 1.023 105 A HN 2.150 nan 8.150 nan 0.000 0.600 106 D N 0.078 120.408 120.400 -0.118 0.000 2.608 106 D HA 0.490 5.130 4.640 -0.000 0.000 0.224 106 D C -0.188 175.930 176.300 -0.303 0.000 1.123 106 D CA 0.533 54.425 54.000 -0.179 0.000 1.030 106 D CB -0.446 40.396 40.800 0.070 0.000 1.093 106 D HN 0.659 nan 8.370 nan 0.000 0.497 107 I N 0.721 121.013 120.570 -0.462 0.000 2.752 107 I HA 0.661 4.831 4.170 -0.000 0.000 0.295 107 I C -1.663 174.283 176.117 -0.285 0.000 1.219 107 I CA -0.563 60.523 61.300 -0.357 0.000 1.030 107 I CB 1.719 39.436 38.000 -0.472 0.000 1.259 107 I HN 0.215 nan 8.210 nan 0.000 0.423 108 A N 6.856 129.649 122.820 -0.045 0.000 2.593 108 A HA 0.879 5.199 4.320 -0.000 0.000 0.290 108 A C -2.154 175.573 177.584 0.239 0.000 1.126 108 A CA -0.592 51.524 52.037 0.131 0.000 0.695 108 A CB 1.858 20.849 19.000 -0.015 0.000 1.290 108 A HN 0.612 nan 8.150 nan 0.000 0.414 109 L N 0.567 121.941 121.223 0.251 0.000 2.410 109 L HA 0.567 4.907 4.340 -0.000 0.000 0.270 109 L C -1.236 175.759 176.870 0.208 0.000 0.983 109 L CA -0.373 54.600 54.840 0.221 0.000 0.822 109 L CB 1.894 44.027 42.059 0.122 0.000 1.285 109 L HN 0.605 nan 8.230 nan 0.000 0.409 110 L N 2.714 124.057 121.223 0.199 0.000 2.313 110 L HA 0.489 4.829 4.340 -0.000 0.000 0.283 110 L C -0.081 176.751 176.870 -0.064 0.000 1.013 110 L CA -0.421 54.461 54.840 0.071 0.000 0.816 110 L CB 1.813 43.891 42.059 0.032 0.000 1.236 110 L HN 0.592 nan 8.230 nan 0.000 0.419 111 E N 4.060 124.041 120.200 -0.364 0.000 2.167 111 E HA 0.374 4.724 4.350 -0.000 0.000 0.284 111 E C -0.911 175.410 176.600 -0.465 0.000 1.016 111 E CA -0.673 55.188 56.400 -0.899 0.000 0.817 111 E CB 1.046 30.000 29.700 -1.243 0.000 1.080 111 E HN 0.499 nan 8.360 nan 0.000 0.397 112 L N 4.140 125.124 121.223 -0.399 0.000 2.439 112 L HA 0.083 4.423 4.340 -0.000 0.000 0.269 112 L C 1.666 178.406 176.870 -0.216 0.000 1.179 112 L CA 0.038 54.745 54.840 -0.222 0.000 0.828 112 L CB 0.605 42.580 42.059 -0.140 0.000 1.106 112 L HN 0.767 nan 8.230 nan 0.000 0.467 113 E N 0.920 121.032 120.200 -0.147 0.000 2.085 113 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 113 E C 0.145 176.686 176.600 -0.097 0.000 0.994 113 E CA 1.345 57.676 56.400 -0.116 0.000 0.801 113 E CB 0.373 30.022 29.700 -0.086 0.000 0.743 113 E HN 0.508 nan 8.360 nan 0.000 0.453 114 E N -0.412 119.738 120.200 -0.082 0.000 2.288 114 E HA 0.278 4.628 4.350 -0.000 0.000 0.268 114 E C -2.608 173.966 176.600 -0.044 0.000 0.885 114 E CA -2.695 53.673 56.400 -0.054 0.000 0.767 114 E CB 1.692 31.370 29.700 -0.038 0.000 1.220 114 E HN -0.109 nan 8.360 nan 0.000 0.427 115 P HA 0.035 nan 4.420 nan 0.000 0.269 115 P C -0.555 176.749 177.300 0.006 0.000 1.215 115 P CA -0.255 62.852 63.100 0.011 0.000 0.780 115 P CB 0.631 32.352 31.700 0.036 0.000 0.898 116 V N 3.351 123.275 119.914 0.017 0.000 2.509 116 V HA 0.121 4.241 4.120 -0.000 0.000 0.284 116 V C 0.865 176.972 176.094 0.023 0.000 1.047 116 V CA -0.372 61.940 62.300 0.020 0.000 0.952 116 V CB 0.740 32.584 31.823 0.036 0.000 0.988 116 V HN 0.427 nan 8.190 nan 0.000 0.469 117 K N 4.217 124.631 120.400 0.023 0.000 2.262 117 K HA 0.316 4.636 4.320 -0.000 0.000 0.288 117 K C -0.495 176.130 176.600 0.042 0.000 1.090 117 K CA -0.324 55.978 56.287 0.026 0.000 0.918 117 K CB 0.840 33.352 32.500 0.020 0.000 1.139 117 K HN 0.462 nan 8.250 nan 0.000 0.462 118 V N 2.913 122.857 119.914 0.050 0.000 2.720 118 V HA -0.110 4.010 4.120 -0.000 0.000 0.307 118 V C 0.515 176.661 176.094 0.086 0.000 1.071 118 V CA 0.662 63.012 62.300 0.084 0.000 1.199 118 V CB 0.768 32.643 31.823 0.086 0.000 0.900 118 V HN 0.783 nan 8.190 nan 0.000 0.494 119 S N 2.677 118.450 115.700 0.121 0.000 2.855 119 S HA 0.331 4.801 4.470 -0.000 0.000 0.308 119 S C 1.206 175.904 174.600 0.164 0.000 1.077 119 S CA 0.129 58.399 58.200 0.117 0.000 0.896 119 S CB 1.426 64.694 63.200 0.112 0.000 1.339 119 S HN 0.749 nan 8.310 nan 0.000 0.602 120 S N -0.504 115.287 115.700 0.152 0.000 2.388 120 S HA -0.027 4.443 4.470 -0.000 0.000 0.223 120 S C 1.297 175.947 174.600 0.083 0.000 1.034 120 S CA 1.119 59.399 58.200 0.134 0.000 0.963 120 S CB -0.453 62.804 63.200 0.095 0.000 0.827 120 S HN 0.627 nan 8.310 nan 0.000 0.481 121 H N -0.568 118.513 119.070 0.019 0.000 2.551 121 H HA 0.398 4.954 4.556 -0.000 0.000 0.266 121 H C -0.552 174.725 175.328 -0.086 0.000 0.977 121 H CA 0.437 56.451 56.048 -0.056 0.000 1.163 121 H CB 0.463 30.199 29.762 -0.044 0.000 1.381 121 H HN 0.083 nan 8.280 nan 0.000 0.581 122 V N 1.661 121.620 119.914 0.075 0.000 2.462 122 V HA 0.291 4.411 4.120 -0.000 0.000 0.288 122 V C -1.046 175.124 176.094 0.126 0.000 1.020 122 V CA -0.804 61.517 62.300 0.036 0.000 0.857 122 V CB 1.060 32.928 31.823 0.075 0.000 1.013 122 V HN 0.575 nan 8.190 nan 0.000 0.431 123 H N 0.974 120.105 119.070 0.103 0.000 2.948 123 H HA 0.743 5.299 4.556 -0.000 0.000 0.315 123 H C -0.148 175.349 175.328 0.283 0.000 1.360 123 H CA -0.429 55.712 56.048 0.155 0.000 1.125 123 H CB 1.181 31.020 29.762 0.128 0.000 1.844 123 H HN 0.483 nan 8.280 nan 0.000 0.529 124 T N -0.732 114.083 114.554 0.435 0.000 2.899 124 T HA 0.403 4.753 4.350 -0.000 0.000 0.295 124 T C 0.075 175.006 174.700 0.386 0.000 1.033 124 T CA -0.544 61.766 62.100 0.351 0.000 1.084 124 T CB 1.235 70.239 68.868 0.228 0.000 0.979 124 T HN 0.568 nan 8.240 nan 0.000 0.532 125 V N 1.778 121.766 119.914 0.123 0.000 2.716 125 V HA 0.497 4.617 4.120 -0.000 0.000 0.304 125 V C 0.288 176.304 176.094 -0.130 0.000 1.053 125 V CA -0.514 61.574 62.300 -0.353 0.000 0.984 125 V CB 1.781 32.935 31.823 -1.115 0.000 1.021 125 V HN 1.207 nan 8.190 nan 0.000 0.467 126 T N 7.229 121.716 114.554 -0.112 0.000 2.856 126 T HA 0.459 4.809 4.350 -0.000 0.000 0.292 126 T C -0.047 174.659 174.700 0.011 0.000 0.980 126 T CA -0.193 61.913 62.100 0.010 0.000 1.091 126 T CB 0.694 69.597 68.868 0.058 0.000 0.936 126 T HN 0.499 nan 8.240 nan 0.000 0.503 127 L N 4.920 126.181 121.223 0.064 0.000 2.436 127 L HA 0.359 4.699 4.340 -0.000 0.000 0.265 127 L C -1.701 175.243 176.870 0.124 0.000 1.168 127 L CA -2.055 52.837 54.840 0.087 0.000 0.815 127 L CB 0.220 42.341 42.059 0.103 0.000 1.109 127 L HN 0.390 nan 8.230 nan 0.000 0.462 128 P HA 0.227 nan 4.420 nan 0.000 0.278 128 P C -2.608 174.769 177.300 0.129 0.000 1.238 128 P CA -1.689 61.527 63.100 0.193 0.000 0.794 128 P CB 0.090 32.003 31.700 0.355 0.000 0.955 129 P HA 0.005 nan 4.420 nan 0.000 0.268 129 P C 0.769 178.092 177.300 0.040 0.000 1.205 129 P CA 0.012 63.141 63.100 0.049 0.000 0.771 129 P CB 0.474 32.178 31.700 0.007 0.000 0.858 130 A N 3.361 126.209 122.820 0.046 0.000 2.042 130 A HA -0.228 4.092 4.320 -0.000 0.000 0.222 130 A C 2.124 179.708 177.584 -0.000 0.000 1.167 130 A CA 2.362 54.418 52.037 0.032 0.000 0.649 130 A CB -1.547 17.468 19.000 0.024 0.000 0.809 130 A HN 0.683 nan 8.150 nan 0.000 0.457 131 S N -0.742 114.943 115.700 -0.025 0.000 2.489 131 S HA 0.015 4.485 4.470 -0.000 0.000 0.228 131 S C 0.712 175.249 174.600 -0.105 0.000 0.995 131 S CA 0.645 58.814 58.200 -0.051 0.000 0.934 131 S CB -0.159 63.011 63.200 -0.051 0.000 0.771 131 S HN 0.528 nan 8.310 nan 0.000 0.522 132 E N 2.802 122.903 120.200 -0.166 0.000 2.223 132 E HA 0.258 4.608 4.350 -0.000 0.000 0.282 132 E C 0.936 177.310 176.600 -0.377 0.000 1.046 132 E CA 0.181 56.343 56.400 -0.396 0.000 0.857 132 E CB 1.077 30.372 29.700 -0.676 0.000 1.055 132 E HN 0.345 nan 8.360 nan 0.000 0.409 133 T N 1.725 116.097 114.554 -0.304 0.000 3.037 133 T HA 0.110 4.460 4.350 -0.000 0.000 0.251 133 T C 0.158 174.887 174.700 0.048 0.000 1.079 133 T CA -0.218 61.837 62.100 -0.074 0.000 1.067 133 T CB -0.447 68.408 68.868 -0.022 0.000 0.948 133 T HN 0.459 nan 8.240 nan 0.000 0.496 134 F N 1.328 121.285 119.950 0.011 0.000 2.695 134 F HA -0.078 4.449 4.527 -0.000 0.000 0.305 134 F C -2.401 173.396 175.800 -0.005 0.000 1.044 134 F CA -0.882 57.118 58.000 0.001 0.000 1.049 134 F CB -2.211 36.785 39.000 -0.006 0.000 1.267 134 F HN 0.218 nan 8.300 nan 0.000 0.828 135 P HA 0.211 nan 4.420 nan 0.000 0.272 135 P C -2.253 175.083 177.300 0.059 0.000 1.240 135 P CA -1.192 61.945 63.100 0.061 0.000 0.791 135 P CB 0.316 32.032 31.700 0.026 0.000 0.978 136 P HA 0.087 nan 4.420 nan 0.000 0.266 136 P C 0.958 178.265 177.300 0.011 0.000 1.193 136 P CA 1.248 64.356 63.100 0.012 0.000 0.770 136 P CB -0.025 31.676 31.700 0.002 0.000 0.836 137 G N 0.899 109.698 108.800 -0.001 0.000 2.195 137 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.224 137 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.224 137 G C 0.164 175.071 174.900 0.010 0.000 0.990 137 G CA -0.381 44.718 45.100 -0.001 0.000 0.639 137 G HN 0.435 nan 8.290 nan 0.000 0.514 138 M N 2.245 121.863 119.600 0.030 0.000 2.233 138 M HA 0.315 4.794 4.480 -0.000 0.000 0.350 138 M C -2.042 174.282 176.300 0.040 0.000 1.176 138 M CA -1.293 54.045 55.300 0.063 0.000 1.150 138 M CB 0.445 33.126 32.600 0.134 0.000 1.530 138 M HN -0.002 nan 8.290 nan 0.000 0.459 139 P HA 0.235 nan 4.420 nan 0.000 0.280 139 P C -1.226 176.187 177.300 0.189 0.000 1.300 139 P CA -0.245 62.904 63.100 0.082 0.000 0.785 139 P CB 0.069 31.951 31.700 0.304 0.000 0.874 140 c N 4.428 122.964 118.600 -0.108 0.000 2.547 140 c HA 0.567 5.137 4.570 -0.000 0.000 0.313 140 c C -0.313 173.667 174.090 -0.183 0.000 1.191 140 c CA -0.596 55.770 56.329 0.063 0.000 1.474 140 c CB 1.656 44.122 42.510 -0.074 0.000 2.081 140 c HN 0.590 nan 8.230 nan 0.000 0.476 141 W N 1.506 122.810 121.300 0.006 0.000 2.736 141 W HA 0.647 5.307 4.660 -0.000 0.000 0.335 141 W C -0.607 175.720 176.519 -0.321 0.000 1.059 141 W CA -0.511 56.728 57.345 -0.176 0.000 1.226 141 W CB 1.903 31.169 29.460 -0.324 0.000 1.416 141 W HN 0.445 nan 8.180 nan 0.000 0.505 142 V N 3.318 123.165 119.914 -0.112 0.000 2.630 142 V HA 0.730 4.850 4.120 -0.000 0.000 0.305 142 V C -0.183 175.769 176.094 -0.238 0.000 1.046 142 V CA -0.056 62.161 62.300 -0.139 0.000 0.934 142 V CB 1.977 33.807 31.823 0.012 0.000 1.003 142 V HN 0.606 nan 8.190 nan 0.000 0.451 143 T N 2.288 116.657 114.554 -0.309 0.000 2.896 143 T HA 0.975 5.325 4.350 -0.000 0.000 0.297 143 T C -0.231 174.271 174.700 -0.330 0.000 1.108 143 T CA -0.212 61.629 62.100 -0.432 0.000 1.004 143 T CB 1.689 70.105 68.868 -0.755 0.000 1.159 143 T HN 1.729 nan 8.240 nan 0.000 0.499 144 G N -0.389 108.151 108.800 -0.432 0.000 2.316 144 G HA2 0.371 4.331 3.960 -0.000 0.000 0.296 144 G HA3 0.371 4.331 3.960 -0.000 0.000 0.296 144 G C -1.385 173.250 174.900 -0.442 0.000 1.399 144 G CA -0.876 43.994 45.100 -0.383 0.000 0.833 144 G HN 0.697 nan 8.290 nan 0.000 0.565 145 W N 1.269 122.493 121.300 -0.127 0.000 3.015 145 W HA 0.421 5.081 4.660 0.000 0.000 0.429 145 W C 0.988 177.448 176.519 -0.099 0.000 0.976 145 W CA -0.196 57.043 57.345 -0.177 0.000 2.086 145 W CB 0.894 30.097 29.460 -0.429 0.000 1.125 145 W HN 0.812 nan 8.180 nan 0.000 0.721 146 G N 0.773 109.668 108.800 0.159 0.000 2.588 146 G HA2 0.078 4.038 3.960 -0.000 0.000 0.278 146 G HA3 0.078 4.038 3.960 -0.000 0.000 0.278 146 G C -0.117 174.873 174.900 0.151 0.000 1.307 146 G CA -0.400 44.806 45.100 0.177 0.000 1.016 146 G HN -0.150 nan 8.290 nan 0.000 0.503 147 D N -0.703 119.783 120.400 0.143 0.000 2.449 147 D HA 0.061 4.701 4.640 -0.000 0.000 0.236 147 D C 1.603 177.958 176.300 0.092 0.000 1.149 147 D CA 0.100 54.173 54.000 0.123 0.000 0.878 147 D CB 1.589 42.454 40.800 0.109 0.000 1.198 147 D HN 0.214 nan 8.370 nan 0.000 0.446 148 V N -1.832 118.134 119.914 0.085 0.000 3.650 148 V HA 0.202 4.322 4.120 -0.000 0.000 0.271 148 V C 0.410 176.534 176.094 0.049 0.000 1.281 148 V CA 0.413 62.751 62.300 0.063 0.000 1.120 148 V CB 0.164 32.025 31.823 0.065 0.000 0.856 148 V HN 0.372 nan 8.190 nan 0.000 0.443 149 D N -0.437 119.994 120.400 0.052 0.000 2.710 149 D HA 0.228 4.868 4.640 -0.000 0.000 0.276 149 D C -1.206 175.121 176.300 0.045 0.000 1.267 149 D CA -0.680 53.344 54.000 0.040 0.000 0.772 149 D CB 1.276 42.096 40.800 0.034 0.000 1.299 149 D HN 0.244 nan 8.370 nan 0.000 0.421 150 N N 1.689 120.410 118.700 0.036 0.000 2.315 150 N HA 0.012 4.752 4.740 -0.000 0.000 0.270 150 N C -0.424 175.113 175.510 0.045 0.000 1.329 150 N CA 0.875 53.948 53.050 0.039 0.000 0.860 150 N CB 0.071 38.575 38.487 0.028 0.000 1.095 150 N HN 0.297 nan 8.380 nan 0.000 0.487 151 D N 0.157 120.590 120.400 0.054 0.000 2.870 151 D HA -0.219 4.421 4.640 -0.000 0.000 0.228 151 D C -0.562 175.775 176.300 0.062 0.000 1.147 151 D CA 0.964 54.999 54.000 0.058 0.000 0.757 151 D CB -0.654 40.174 40.800 0.047 0.000 1.091 151 D HN 0.698 nan 8.370 nan 0.000 0.429 152 E N 0.459 120.702 120.200 0.070 0.000 2.255 152 E HA 0.234 4.584 4.350 -0.000 0.000 0.256 152 E C -0.208 176.450 176.600 0.098 0.000 0.887 152 E CA -0.805 55.640 56.400 0.074 0.000 0.782 152 E CB 0.988 30.724 29.700 0.060 0.000 1.214 152 E HN -0.084 nan 8.360 nan 0.000 0.417 153 R N 2.161 122.731 120.500 0.117 0.000 2.615 153 R HA 0.239 4.579 4.340 -0.000 0.000 0.270 153 R C -0.135 176.270 176.300 0.174 0.000 1.081 153 R CA -0.852 55.346 56.100 0.162 0.000 1.154 153 R CB 0.100 30.515 30.300 0.191 0.000 1.063 153 R HN 0.512 nan 8.270 nan 0.000 0.519 154 L N 3.837 125.199 121.223 0.232 0.000 2.462 154 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 154 L C -2.096 174.932 176.870 0.264 0.000 1.166 154 L CA -1.137 53.853 54.840 0.251 0.000 0.880 154 L CB 0.218 42.480 42.059 0.337 0.000 1.142 154 L HN 0.427 nan 8.230 nan 0.000 0.473 155 P HA 0.356 nan 4.420 nan 0.000 0.277 155 P C -2.645 174.402 177.300 -0.423 0.000 1.240 155 P CA -1.571 61.491 63.100 -0.063 0.000 0.798 155 P CB 0.054 31.731 31.700 -0.039 0.000 0.979 156 P HA 0.038 nan 4.420 nan 0.000 0.266 156 P C -1.848 175.210 177.300 -0.404 0.000 1.193 156 P CA -0.620 61.848 63.100 -1.053 0.000 0.770 156 P CB -0.786 30.593 31.700 -0.535 0.000 0.836 157 P HA 0.226 nan 4.420 nan 0.000 0.244 157 P C -0.732 176.715 177.300 0.245 0.000 1.632 157 P CA -0.450 62.599 63.100 -0.084 0.000 0.944 157 P CB -0.606 30.954 31.700 -0.234 0.000 1.569 158 F N -1.374 118.783 119.950 0.346 0.000 2.905 158 F HA -0.145 4.382 4.527 -0.000 0.000 0.291 158 F C -1.777 174.284 175.800 0.434 0.000 1.002 158 F CA -0.852 57.354 58.000 0.343 0.000 0.978 158 F CB -2.619 36.531 39.000 0.250 0.000 1.036 158 F HN 0.181 nan 8.300 nan 0.000 0.820 159 P HA 0.214 nan 4.420 nan 0.000 0.276 159 P C 0.147 177.523 177.300 0.128 0.000 1.230 159 P CA -0.354 62.859 63.100 0.188 0.000 0.776 159 P CB 1.543 33.308 31.700 0.107 0.000 0.888 160 L N 3.937 125.139 121.223 -0.035 0.000 2.559 160 L HA 0.044 4.384 4.340 -0.000 0.000 0.274 160 L C 0.390 177.063 176.870 -0.328 0.000 1.205 160 L CA 0.995 55.486 54.840 -0.581 0.000 0.907 160 L CB -0.481 41.237 42.059 -0.568 0.000 1.153 160 L HN 0.296 nan 8.230 nan 0.000 0.490 161 K N 4.487 124.675 120.400 -0.353 0.000 2.166 161 K HA 0.499 4.819 4.320 -0.000 0.000 0.245 161 K C -0.977 175.510 176.600 -0.188 0.000 0.967 161 K CA -0.766 55.419 56.287 -0.170 0.000 0.863 161 K CB 1.676 34.121 32.500 -0.091 0.000 1.107 161 K HN 0.763 nan 8.250 nan 0.000 0.436 162 Q N -0.215 119.549 119.800 -0.059 0.000 2.389 162 Q HA 0.654 4.994 4.340 -0.000 0.000 0.277 162 Q C -1.691 174.369 176.000 0.100 0.000 1.082 162 Q CA -0.988 54.796 55.803 -0.031 0.000 0.810 162 Q CB 2.297 31.100 28.738 0.109 0.000 1.374 162 Q HN 0.312 nan 8.270 nan 0.000 0.422 163 V N 1.404 121.375 119.914 0.094 0.000 2.888 163 V HA 0.464 4.584 4.120 -0.000 0.000 0.309 163 V C -1.388 174.638 176.094 -0.114 0.000 1.114 163 V CA -0.764 61.572 62.300 0.059 0.000 0.940 163 V CB 2.233 34.052 31.823 -0.005 0.000 1.021 163 V HN 0.854 nan 8.190 nan 0.000 0.426 164 K N 4.821 125.020 120.400 -0.335 0.000 2.312 164 K HA 0.621 4.941 4.320 -0.000 0.000 0.287 164 K C -0.777 175.561 176.600 -0.436 0.000 1.062 164 K CA -0.373 55.405 56.287 -0.849 0.000 0.934 164 K CB 1.126 33.048 32.500 -0.964 0.000 1.027 164 K HN 0.692 nan 8.250 nan 0.000 0.478 165 V N 2.395 122.073 119.914 -0.393 0.000 2.628 165 V HA 0.593 4.713 4.120 -0.000 0.000 0.306 165 V C -2.466 173.501 176.094 -0.213 0.000 1.045 165 V CA -2.495 59.667 62.300 -0.229 0.000 0.905 165 V CB 1.272 32.998 31.823 -0.162 0.000 0.997 165 V HN 0.737 nan 8.190 nan 0.000 0.436 166 P HA 0.388 nan 4.420 nan 0.000 0.287 166 P C -0.400 176.844 177.300 -0.094 0.000 1.294 166 P CA -0.244 62.787 63.100 -0.114 0.000 0.776 166 P CB 1.128 32.778 31.700 -0.084 0.000 0.889 167 I N 4.388 124.907 120.570 -0.086 0.000 2.648 167 I HA 0.165 4.335 4.170 -0.000 0.000 0.284 167 I C 0.890 176.984 176.117 -0.039 0.000 1.153 167 I CA 0.226 61.487 61.300 -0.065 0.000 1.426 167 I CB 0.267 38.249 38.000 -0.031 0.000 1.381 167 I HN 0.420 nan 8.210 nan 0.000 0.571 168 M N 5.916 125.496 119.600 -0.033 0.000 2.393 168 M HA 0.331 4.811 4.480 -0.000 0.000 0.316 168 M C -0.255 176.026 176.300 -0.032 0.000 1.087 168 M CA -0.597 54.681 55.300 -0.036 0.000 0.937 168 M CB 1.730 34.308 32.600 -0.036 0.000 1.668 168 M HN 0.504 nan 8.290 nan 0.000 0.438 169 E N 2.302 122.471 120.200 -0.051 0.000 2.437 169 E HA -0.046 4.304 4.350 -0.000 0.000 0.263 169 E C 0.213 176.775 176.600 -0.063 0.000 1.030 169 E CA -0.059 56.319 56.400 -0.036 0.000 0.934 169 E CB 0.597 30.264 29.700 -0.054 0.000 0.943 169 E HN 0.683 nan 8.360 nan 0.000 0.444 170 N N 1.929 120.644 118.700 0.025 0.000 2.061 170 N HA -0.222 4.518 4.740 -0.000 0.000 0.193 170 N C 1.709 177.243 175.510 0.039 0.000 1.030 170 N CA 1.569 54.642 53.050 0.038 0.000 0.856 170 N CB -0.315 38.215 38.487 0.072 0.000 1.023 170 N HN 0.590 nan 8.380 nan 0.000 0.424 171 H N 0.011 119.101 119.070 0.034 0.000 2.423 171 H HA -0.005 4.551 4.556 -0.000 0.000 0.297 171 H C 1.632 176.986 175.328 0.045 0.000 1.075 171 H CA 0.903 56.974 56.048 0.037 0.000 1.342 171 H CB -0.348 29.429 29.762 0.025 0.000 1.395 171 H HN 0.126 nan 8.280 nan 0.000 0.530 172 I N 1.246 121.472 120.570 -0.573 0.000 2.252 172 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 172 I C 3.165 179.229 176.117 -0.088 0.000 1.102 172 I CA 0.806 61.909 61.300 -0.329 0.000 1.385 172 I CB -1.427 36.367 38.000 -0.344 0.000 1.064 172 I HN 0.416 nan 8.210 nan 0.000 0.414 173 c N 1.220 119.789 118.600 -0.053 0.000 2.446 173 c HA -0.204 4.366 4.570 -0.000 0.000 0.277 173 c C 2.662 176.837 174.090 0.141 0.000 1.275 173 c CA 1.431 57.789 56.329 0.047 0.000 1.727 173 c CB -1.008 41.514 42.510 0.021 0.000 2.010 173 c HN 0.568 nan 8.230 nan 0.000 0.486 174 D N 0.504 120.971 120.400 0.111 0.000 2.123 174 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 174 D C 2.229 178.734 176.300 0.341 0.000 0.992 174 D CA 1.984 56.101 54.000 0.194 0.000 0.833 174 D CB -0.177 40.729 40.800 0.176 0.000 0.954 174 D HN 0.545 nan 8.370 nan 0.000 0.455 175 A N 0.455 123.404 122.820 0.215 0.000 1.902 175 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 175 A C 2.120 179.827 177.584 0.204 0.000 1.181 175 A CA 1.534 53.682 52.037 0.185 0.000 0.623 175 A CB -0.478 18.561 19.000 0.066 0.000 0.818 175 A HN 0.216 nan 8.150 nan 0.000 0.443 176 K N -1.604 118.878 120.400 0.137 0.000 2.147 176 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 176 K C 1.687 178.303 176.600 0.025 0.000 1.049 176 K CA 1.571 57.892 56.287 0.057 0.000 0.936 176 K CB -0.353 32.147 32.500 0.000 0.000 0.722 176 K HN 0.608 nan 8.250 nan 0.000 0.446 177 Y N 0.464 120.778 120.300 0.022 0.000 2.497 177 Y HA -0.145 4.405 4.550 -0.000 0.000 0.292 177 Y C 1.800 177.642 175.900 -0.097 0.000 1.137 177 Y CA 1.261 59.331 58.100 -0.051 0.000 1.285 177 Y CB -0.125 38.282 38.460 -0.087 0.000 0.991 177 Y HN 0.213 nan 8.280 nan 0.000 0.556 178 H N -1.769 117.365 119.070 0.107 0.000 2.525 178 H HA 0.055 4.611 4.556 -0.000 0.000 0.275 178 H C 0.245 175.571 175.328 -0.003 0.000 0.984 178 H CA -0.057 56.028 56.048 0.061 0.000 1.264 178 H CB 0.005 29.803 29.762 0.061 0.000 1.432 178 H HN -0.063 nan 8.280 nan 0.000 0.549 179 L N 1.166 122.435 121.223 0.076 0.000 2.584 179 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 179 L C 1.379 178.217 176.870 -0.053 0.000 1.195 179 L CA 1.227 56.066 54.840 -0.002 0.000 0.920 179 L CB -0.591 41.448 42.059 -0.033 0.000 1.173 179 L HN 0.642 nan 8.230 nan 0.000 0.489 180 G N 2.820 111.580 108.800 -0.068 0.000 2.160 180 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.251 180 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.251 180 G C 0.309 175.115 174.900 -0.157 0.000 1.008 180 G CA 0.406 45.438 45.100 -0.115 0.000 0.724 180 G HN 1.090 nan 8.290 nan 0.000 0.514 181 A N -1.580 121.164 122.820 -0.127 0.000 2.435 181 A HA 0.851 5.171 4.320 -0.000 0.000 0.296 181 A C 0.316 177.824 177.584 -0.127 0.000 1.147 181 A CA -0.448 51.515 52.037 -0.122 0.000 0.775 181 A CB 0.729 19.719 19.000 -0.017 0.000 1.340 181 A HN 0.448 nan 8.150 nan 0.000 0.427 182 Y N 0.283 120.606 120.300 0.039 0.000 2.523 182 Y HA 0.056 4.606 4.550 -0.000 0.000 0.279 182 Y C 1.236 177.177 175.900 0.067 0.000 1.139 182 Y CA 0.849 58.975 58.100 0.045 0.000 1.296 182 Y CB -0.153 38.325 38.460 0.030 0.000 1.045 182 Y HN 0.520 nan 8.280 nan 0.000 0.538 183 T N 1.165 115.844 114.554 0.209 0.000 2.902 183 T HA 0.209 4.559 4.350 -0.000 0.000 0.301 183 T C 0.944 175.810 174.700 0.277 0.000 1.012 183 T CA 0.049 62.263 62.100 0.191 0.000 1.151 183 T CB 0.606 69.523 68.868 0.082 0.000 0.946 183 T HN 0.448 nan 8.240 nan 0.000 0.542 184 G N 2.130 111.057 108.800 0.211 0.000 2.414 184 G HA2 0.038 3.998 3.960 -0.000 0.000 0.236 184 G HA3 0.038 3.998 3.960 -0.000 0.000 0.236 184 G C 0.746 175.751 174.900 0.176 0.000 1.293 184 G CA -0.633 44.567 45.100 0.167 0.000 0.869 184 G HN 0.705 nan 8.290 nan 0.000 0.556 185 D N 0.902 121.307 120.400 0.009 0.000 2.182 185 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 185 D C 1.897 178.088 176.300 -0.180 0.000 0.986 185 D CA 1.540 55.391 54.000 -0.248 0.000 0.847 185 D CB 0.107 40.811 40.800 -0.159 0.000 0.942 185 D HN 0.651 nan 8.370 nan 0.000 0.467 186 D N 0.087 120.469 120.400 -0.030 0.000 2.328 186 D HA -0.041 4.599 4.640 -0.000 0.000 0.226 186 D C 0.261 176.598 176.300 0.061 0.000 1.066 186 D CA -0.059 53.944 54.000 0.005 0.000 0.861 186 D CB -0.074 40.733 40.800 0.012 0.000 0.912 186 D HN -0.052 nan 8.370 nan 0.000 0.521 187 V N 1.129 121.125 119.914 0.136 0.000 2.383 187 V HA 0.211 4.331 4.120 -0.000 0.000 0.275 187 V C 0.479 176.725 176.094 0.254 0.000 1.036 187 V CA -0.899 61.505 62.300 0.175 0.000 0.889 187 V CB 1.325 33.255 31.823 0.178 0.000 0.985 187 V HN 0.052 nan 8.190 nan 0.000 0.459 188 R N 4.168 124.760 120.500 0.154 0.000 2.216 188 R HA 0.444 4.784 4.340 -0.000 0.000 0.332 188 R C 0.319 176.687 176.300 0.113 0.000 1.056 188 R CA -0.239 55.954 56.100 0.155 0.000 0.901 188 R CB 0.708 31.062 30.300 0.091 0.000 1.039 188 R HN 0.738 nan 8.270 nan 0.000 0.456 189 I N 3.494 124.137 120.570 0.121 0.000 2.556 189 I HA -0.011 4.159 4.170 -0.000 0.000 0.251 189 I C 0.219 176.366 176.117 0.049 0.000 1.105 189 I CA 0.392 61.721 61.300 0.047 0.000 1.436 189 I CB 0.424 38.410 38.000 -0.024 0.000 1.139 189 I HN 0.274 nan 8.210 nan 0.000 0.438 190 V N 3.416 123.342 119.914 0.020 0.000 2.385 190 V HA 0.247 4.367 4.120 -0.000 0.000 0.269 190 V C 0.249 176.352 176.094 0.015 0.000 1.043 190 V CA -0.384 61.905 62.300 -0.017 0.000 0.906 190 V CB 0.586 32.365 31.823 -0.074 0.000 0.995 190 V HN 0.217 nan 8.190 nan 0.000 0.467 191 R N 2.493 122.995 120.500 0.003 0.000 2.608 191 R HA 0.348 4.688 4.340 -0.000 0.000 0.255 191 R C 0.475 176.735 176.300 -0.065 0.000 1.086 191 R CA -0.917 55.166 56.100 -0.028 0.000 1.125 191 R CB 0.711 30.977 30.300 -0.057 0.000 1.193 191 R HN 0.552 nan 8.270 nan 0.000 0.553 192 D N 1.009 121.352 120.400 -0.094 0.000 2.218 192 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 192 D C 0.898 177.036 176.300 -0.271 0.000 0.976 192 D CA 1.327 55.270 54.000 -0.096 0.000 0.853 192 D CB -0.096 40.700 40.800 -0.006 0.000 0.939 192 D HN 0.552 nan 8.370 nan 0.000 0.481 193 D N -0.514 119.538 120.400 -0.579 0.000 2.319 193 D HA -0.047 4.593 4.640 -0.000 0.000 0.230 193 D C 0.593 176.774 176.300 -0.199 0.000 1.094 193 D CA 0.025 53.557 54.000 -0.781 0.000 0.856 193 D CB -0.054 39.996 40.800 -1.250 0.000 0.915 193 D HN 0.174 nan 8.370 nan 0.000 0.517 194 M N 0.161 119.704 119.600 -0.096 0.000 2.777 194 M HA 0.549 5.029 4.480 -0.000 0.000 0.307 194 M C -0.715 175.601 176.300 0.028 0.000 1.228 194 M CA -1.117 54.188 55.300 0.009 0.000 0.871 194 M CB 3.051 35.662 32.600 0.018 0.000 1.721 194 M HN -0.078 nan 8.290 nan 0.000 0.487 195 L N -0.266 120.992 121.223 0.059 0.000 2.424 195 L HA 0.727 5.067 4.340 -0.000 0.000 0.258 195 L C -1.960 174.953 176.870 0.072 0.000 0.995 195 L CA -0.421 54.451 54.840 0.052 0.000 0.821 195 L CB 2.186 44.267 42.059 0.036 0.000 1.383 195 L HN 0.835 nan 8.230 nan 0.000 0.410 196 c N 3.351 121.970 118.600 0.033 0.000 2.455 196 c HA 1.006 5.576 4.570 -0.000 0.000 0.320 196 c C 0.039 174.140 174.090 0.019 0.000 1.226 196 c CA -0.256 56.101 56.329 0.046 0.000 1.569 196 c CB 0.783 43.295 42.510 0.002 0.000 2.200 196 c HN 0.929 nan 8.230 nan 0.000 0.491 197 A N 2.299 125.168 122.820 0.082 0.000 2.604 197 A HA 0.983 5.303 4.320 -0.000 0.000 0.295 197 A C -0.404 177.217 177.584 0.063 0.000 1.067 197 A CA 0.360 52.395 52.037 -0.003 0.000 0.683 197 A CB 1.179 20.059 19.000 -0.200 0.000 1.281 197 A HN 2.506 nan 8.150 nan 0.000 0.407 198 G N 0.753 109.548 108.800 -0.009 0.000 2.497 198 G HA2 0.455 4.415 3.960 -0.000 0.000 0.686 198 G HA3 0.455 4.415 3.960 -0.000 0.000 0.686 198 G C -0.949 173.936 174.900 -0.025 0.000 1.288 198 G CA 0.174 45.268 45.100 -0.010 0.000 0.899 198 G HN 2.347 nan 8.290 nan 0.000 0.608 199 N N -2.944 115.737 118.700 -0.032 0.000 3.550 199 N HA 0.671 5.411 4.740 -0.000 0.000 0.345 199 N C 1.221 176.710 175.510 -0.034 0.000 1.647 199 N CA 0.692 53.720 53.050 -0.036 0.000 0.737 199 N CB 0.069 38.532 38.487 -0.040 0.000 2.178 199 N HN 1.178 nan 8.380 nan 0.000 0.638 200 T N -3.159 111.374 114.554 -0.035 0.000 3.160 200 T HA 0.204 4.554 4.350 -0.000 0.000 0.257 200 T C 0.754 175.441 174.700 -0.022 0.000 1.147 200 T CA 0.586 62.668 62.100 -0.030 0.000 1.064 200 T CB -0.295 68.554 68.868 -0.032 0.000 0.949 200 T HN 0.476 nan 8.240 nan 0.000 0.526 201 R N -0.014 120.473 120.500 -0.022 0.000 2.509 201 R HA 0.347 4.687 4.340 -0.000 0.000 0.297 201 R C -0.215 176.076 176.300 -0.015 0.000 0.951 201 R CA -0.223 55.867 56.100 -0.015 0.000 1.103 201 R CB 0.837 31.129 30.300 -0.014 0.000 1.283 201 R HN 0.258 nan 8.270 nan 0.000 0.534 202 R N 0.624 121.111 120.500 -0.022 0.000 2.518 202 R HA 0.307 4.647 4.340 -0.000 0.000 0.287 202 R C -1.765 174.525 176.300 -0.017 0.000 1.135 202 R CA -0.659 55.425 56.100 -0.026 0.000 0.967 202 R CB 1.791 32.060 30.300 -0.051 0.000 1.212 202 R HN -0.141 nan 8.270 nan 0.000 0.422 203 D N 0.627 121.025 120.400 -0.003 0.000 2.694 203 D HA 0.145 4.785 4.640 -0.000 0.000 0.260 203 D C -0.794 175.519 176.300 0.022 0.000 1.250 203 D CA -0.259 53.751 54.000 0.016 0.000 0.763 203 D CB 2.001 42.802 40.800 0.001 0.000 1.311 203 D HN 0.380 nan 8.370 nan 0.000 0.420 204 S N -0.187 115.533 115.700 0.033 0.000 2.645 204 S HA 0.755 5.225 4.470 -0.000 0.000 0.266 204 S C 0.113 174.713 174.600 0.000 0.000 1.258 204 S CA -0.429 57.779 58.200 0.015 0.000 0.990 204 S CB 1.486 64.684 63.200 -0.002 0.000 0.967 204 S HN 0.654 nan 8.310 nan 0.000 0.556 205 c N -0.259 118.355 118.600 0.022 0.000 3.336 205 c HA 0.502 5.072 4.570 -0.000 0.000 0.339 205 c C -0.641 173.494 174.090 0.075 0.000 1.468 205 c CA -0.564 55.789 56.329 0.041 0.000 1.287 205 c CB 1.279 43.819 42.510 0.050 0.000 1.682 205 c HN 1.100 nan 8.230 nan 0.000 0.451 206 Q N 0.610 120.465 119.800 0.090 0.000 2.368 206 Q HA 0.336 4.676 4.340 -0.000 0.000 0.331 206 Q C 1.144 177.242 176.000 0.162 0.000 1.086 206 Q CA 1.997 57.875 55.803 0.125 0.000 1.031 206 Q CB 0.071 28.879 28.738 0.118 0.000 1.125 206 Q HN 1.653 nan 8.270 nan 0.000 0.389 207 G N 3.722 112.640 108.800 0.196 0.000 2.241 207 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 207 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 207 G C 0.405 175.484 174.900 0.298 0.000 0.998 207 G CA 0.281 45.546 45.100 0.275 0.000 0.621 207 G HN 0.759 nan 8.290 nan 0.000 0.519 208 D N 1.007 121.516 120.400 0.181 0.000 2.305 208 D HA 0.154 4.794 4.640 -0.000 0.000 0.206 208 D C 1.449 177.808 176.300 0.097 0.000 0.974 208 D CA 0.839 54.916 54.000 0.128 0.000 0.871 208 D CB -0.102 40.735 40.800 0.063 0.000 0.947 208 D HN 0.379 nan 8.370 nan 0.000 0.516 209 S N -0.210 115.555 115.700 0.109 0.000 2.817 209 S HA 0.177 4.647 4.470 -0.000 0.000 0.333 209 S C 1.588 176.185 174.600 -0.006 0.000 1.227 209 S CA 0.956 59.220 58.200 0.106 0.000 1.027 209 S CB 0.479 63.838 63.200 0.265 0.000 0.732 209 S HN 0.519 nan 8.310 nan 0.000 0.499 210 G N 2.255 111.036 108.800 -0.031 0.000 2.253 210 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.251 210 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.251 210 G C 0.425 175.330 174.900 0.007 0.000 0.998 210 G CA 0.079 45.141 45.100 -0.064 0.000 0.621 210 G HN 1.169 nan 8.290 nan 0.000 0.524 211 G N 0.482 109.306 108.800 0.040 0.000 2.580 211 G HA2 0.617 4.577 3.960 -0.000 0.000 0.278 211 G HA3 0.617 4.577 3.960 -0.000 0.000 0.278 211 G C -2.429 172.517 174.900 0.075 0.000 1.212 211 G CA -0.547 44.590 45.100 0.062 0.000 0.939 211 G HN 0.285 nan 8.290 nan 0.000 0.513 212 P HA 0.293 nan 4.420 nan 0.000 0.285 212 P C -0.777 176.521 177.300 -0.004 0.000 1.259 212 P CA -0.588 62.536 63.100 0.042 0.000 0.794 212 P CB 1.523 33.275 31.700 0.087 0.000 0.940 213 L N 5.593 126.788 121.223 -0.048 0.000 2.280 213 L HA 0.524 4.864 4.340 -0.000 0.000 0.287 213 L C -0.644 176.124 176.870 -0.170 0.000 1.023 213 L CA -0.646 54.080 54.840 -0.191 0.000 0.819 213 L CB 0.971 42.734 42.059 -0.494 0.000 1.212 213 L HN 0.242 nan 8.230 nan 0.000 0.420 214 V N 2.063 121.939 119.914 -0.062 0.000 2.769 214 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 214 V C -0.546 175.763 176.094 0.359 0.000 1.061 214 V CA -0.655 61.709 62.300 0.107 0.000 0.931 214 V CB 1.407 33.357 31.823 0.212 0.000 1.010 214 V HN 0.867 nan 8.190 nan 0.000 0.433 215 c N 2.997 121.848 118.600 0.418 0.000 2.626 215 c HA 0.702 5.272 4.570 -0.000 0.000 0.310 215 c C -0.184 174.128 174.090 0.371 0.000 1.191 215 c CA -0.694 55.910 56.329 0.459 0.000 1.517 215 c CB 1.499 44.179 42.510 0.284 0.000 2.102 215 c HN 1.040 nan 8.230 nan 0.000 0.479 216 K N 1.915 122.338 120.400 0.039 0.000 2.284 216 K HA 0.584 4.904 4.320 -0.000 0.000 0.287 216 K C -1.086 175.436 176.600 -0.131 0.000 1.081 216 K CA 0.089 56.099 56.287 -0.461 0.000 0.910 216 K CB 0.185 32.206 32.500 -0.798 0.000 1.088 216 K HN 0.519 nan 8.250 nan 0.000 0.478 217 V N 5.496 125.357 119.914 -0.088 0.000 2.443 217 V HA 0.239 4.359 4.120 -0.000 0.000 0.293 217 V C -0.147 175.912 176.094 -0.059 0.000 1.021 217 V CA -0.998 61.285 62.300 -0.028 0.000 0.848 217 V CB 1.092 32.935 31.823 0.034 0.000 0.998 217 V HN 0.980 nan 8.190 nan 0.000 0.424 218 N N 3.885 122.548 118.700 -0.061 0.000 2.727 218 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 218 N C 1.086 176.558 175.510 -0.063 0.000 1.048 218 N CA 1.876 54.894 53.050 -0.053 0.000 0.714 218 N CB -1.009 37.456 38.487 -0.037 0.000 0.959 218 N HN 1.720 nan 8.380 nan 0.000 0.544 219 G N -2.262 106.476 108.800 -0.104 0.000 2.179 219 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 219 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 219 G C 0.123 174.951 174.900 -0.119 0.000 0.977 219 G CA 1.286 46.318 45.100 -0.112 0.000 0.641 219 G HN 1.596 nan 8.290 nan 0.000 0.533 220 T N -2.775 111.709 114.554 -0.116 0.000 2.876 220 T HA 0.552 4.902 4.350 -0.000 0.000 0.289 220 T C -0.296 174.371 174.700 -0.056 0.000 1.014 220 T CA -0.811 61.263 62.100 -0.044 0.000 0.986 220 T CB 1.543 70.435 68.868 0.040 0.000 1.021 220 T HN 0.406 nan 8.240 nan 0.000 0.458 221 W N 2.664 124.039 121.300 0.125 0.000 2.356 221 W HA 0.541 5.201 4.660 -0.000 0.000 0.311 221 W C -0.152 176.360 176.519 -0.012 0.000 1.328 221 W CA -0.895 56.518 57.345 0.114 0.000 1.251 221 W CB 0.529 30.115 29.460 0.211 0.000 1.280 221 W HN 0.444 nan 8.180 nan 0.000 0.524 222 L N 3.070 124.461 121.223 0.281 0.000 2.329 222 L HA 0.321 4.661 4.340 -0.000 0.000 0.279 222 L C 0.166 177.083 176.870 0.078 0.000 1.014 222 L CA -1.192 53.755 54.840 0.178 0.000 0.814 222 L CB 1.742 43.991 42.059 0.317 0.000 1.257 222 L HN 0.343 nan 8.230 nan 0.000 0.424 223 Q N 1.735 121.513 119.800 -0.036 0.000 2.369 223 Q HA 0.253 4.593 4.340 -0.000 0.000 0.247 223 Q C 0.605 176.529 176.000 -0.126 0.000 1.083 223 Q CA -0.112 55.623 55.803 -0.114 0.000 0.905 223 Q CB 1.460 30.112 28.738 -0.143 0.000 1.305 223 Q HN 0.854 nan 8.270 nan 0.000 0.465 224 A N 3.464 126.055 122.820 -0.381 0.000 1.929 224 A HA 0.202 4.522 4.320 -0.000 0.000 0.216 224 A C 0.855 178.267 177.584 -0.288 0.000 1.176 224 A CA 1.243 52.860 52.037 -0.699 0.000 0.628 224 A CB 0.100 18.214 19.000 -1.476 0.000 0.816 224 A HN 0.725 nan 8.150 nan 0.000 0.444 225 G N -2.485 106.193 108.800 -0.203 0.000 2.692 225 G HA2 0.503 4.463 3.960 -0.000 0.000 0.291 225 G HA3 0.503 4.463 3.960 -0.000 0.000 0.291 225 G C -1.686 173.271 174.900 0.094 0.000 1.423 225 G CA -0.291 44.789 45.100 -0.034 0.000 0.843 225 G HN 0.313 nan 8.290 nan 0.000 0.486 226 V N 0.817 120.847 119.914 0.193 0.000 2.448 226 V HA 0.352 4.472 4.120 -0.000 0.000 0.295 226 V C 0.382 176.594 176.094 0.197 0.000 1.025 226 V CA -0.741 61.659 62.300 0.166 0.000 0.859 226 V CB 1.604 33.480 31.823 0.087 0.000 0.988 226 V HN 0.641 nan 8.190 nan 0.000 0.431 227 V N 4.270 124.268 119.914 0.140 0.000 2.509 227 V HA 0.059 4.179 4.120 -0.000 0.000 0.297 227 V C 1.100 177.167 176.094 -0.045 0.000 1.014 227 V CA 1.367 63.590 62.300 -0.129 0.000 1.127 227 V CB 0.768 32.548 31.823 -0.072 0.000 0.925 227 V HN 1.090 nan 8.190 nan 0.000 0.480 228 S N 4.988 120.611 115.700 -0.129 0.000 3.334 228 S HA 0.363 4.833 4.470 -0.000 0.000 0.224 228 S C -0.011 174.697 174.600 0.179 0.000 0.959 228 S CA 0.161 58.447 58.200 0.144 0.000 0.815 228 S CB 0.533 63.853 63.200 0.200 0.000 0.861 228 S HN 0.895 nan 8.310 nan 0.000 0.596 229 W N 0.098 121.278 121.300 -0.199 0.000 2.871 229 W HA 0.620 5.280 4.660 -0.000 0.000 0.416 229 W C -0.557 175.878 176.519 -0.139 0.000 1.108 229 W CA -0.336 56.901 57.345 -0.180 0.000 1.179 229 W CB 0.287 29.636 29.460 -0.186 0.000 1.479 229 W HN 0.745 nan 8.180 nan 0.000 0.598 230 G N 0.220 109.029 108.800 0.014 0.000 2.325 230 G HA2 0.239 4.199 3.960 -0.000 0.000 0.297 230 G HA3 0.239 4.199 3.960 -0.000 0.000 0.297 230 G C -2.089 172.922 174.900 0.184 0.000 1.448 230 G CA -1.043 43.937 45.100 -0.199 0.000 0.838 230 G HN 0.683 nan 8.290 nan 0.000 0.579 231 E N 0.567 120.891 120.200 0.207 0.000 2.003 231 E HA 0.463 4.813 4.350 -0.000 0.000 0.279 231 E C 1.142 177.775 176.600 0.055 0.000 1.132 231 E CA 0.992 57.488 56.400 0.159 0.000 0.888 231 E CB -0.075 29.686 29.700 0.103 0.000 1.056 231 E HN 1.823 nan 8.360 nan 0.000 0.399 232 G N 2.976 111.814 108.800 0.063 0.000 2.641 232 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 232 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 232 G C -0.554 174.355 174.900 0.014 0.000 1.315 232 G CA -0.196 44.924 45.100 0.033 0.000 0.907 232 G HN 0.697 nan 8.290 nan 0.000 0.572 233 c N -0.372 118.232 118.600 0.006 0.000 2.396 233 c HA 0.833 5.403 4.570 -0.000 0.000 0.321 233 c C 1.146 175.230 174.090 -0.010 0.000 1.233 233 c CA 0.636 56.964 56.329 -0.002 0.000 1.440 233 c CB 0.371 42.889 42.510 0.013 0.000 2.110 233 c HN 2.661 nan 8.230 nan 0.000 0.473 234 A N 2.323 125.131 122.820 -0.020 0.000 2.832 234 A HA -0.173 4.147 4.320 -0.000 0.000 0.280 234 A C 0.268 177.831 177.584 -0.034 0.000 1.464 234 A CA 0.932 52.955 52.037 -0.024 0.000 0.804 234 A CB -1.476 17.517 19.000 -0.013 0.000 1.020 234 A HN 0.851 nan 8.150 nan 0.000 0.563 235 Q N -0.915 118.856 119.800 -0.048 0.000 2.260 235 Q HA 0.468 4.808 4.340 -0.000 0.000 0.242 235 Q C -2.448 173.499 176.000 -0.088 0.000 0.932 235 Q CA -2.049 53.717 55.803 -0.063 0.000 0.891 235 Q CB 0.103 28.799 28.738 -0.070 0.000 1.222 235 Q HN 0.383 nan 8.270 nan 0.000 0.453 236 P HA -0.019 nan 4.420 nan 0.000 0.265 236 P C -0.538 176.678 177.300 -0.140 0.000 1.193 236 P CA 0.469 63.514 63.100 -0.092 0.000 0.765 236 P CB 0.172 31.828 31.700 -0.073 0.000 0.823 237 N N 0.559 119.174 118.700 -0.143 0.000 2.753 237 N HA -0.202 4.538 4.740 -0.000 0.000 0.251 237 N C -0.457 174.828 175.510 -0.375 0.000 1.097 237 N CA 0.347 53.280 53.050 -0.195 0.000 0.786 237 N CB -0.726 37.658 38.487 -0.172 0.000 1.137 237 N HN 0.395 nan 8.380 nan 0.000 0.566 238 R N -0.724 119.568 120.500 -0.346 0.000 2.644 238 R HA 0.292 4.632 4.340 -0.000 0.000 0.271 238 R C -2.824 173.378 176.300 -0.164 0.000 1.687 238 R CA -1.289 54.498 56.100 -0.521 0.000 1.655 238 R CB 0.712 30.747 30.300 -0.443 0.000 1.285 238 R HN 0.102 nan 8.270 nan 0.000 0.643 239 P HA 0.088 nan 4.420 nan 0.000 0.272 239 P C 0.597 177.912 177.300 0.024 0.000 1.230 239 P CA -0.132 62.983 63.100 0.025 0.000 0.788 239 P CB 0.718 32.445 31.700 0.045 0.000 0.949 240 G N 2.166 110.962 108.800 -0.006 0.000 2.380 240 G HA2 0.330 4.290 3.960 -0.000 0.000 0.242 240 G HA3 0.330 4.290 3.960 -0.000 0.000 0.242 240 G C -0.308 174.487 174.900 -0.176 0.000 1.298 240 G CA -0.295 44.730 45.100 -0.125 0.000 0.878 240 G HN 0.348 nan 8.290 nan 0.000 0.542 241 I N 1.731 121.994 120.570 -0.512 0.000 2.359 241 I HA 0.377 4.547 4.170 -0.000 0.000 0.294 241 I C -0.680 175.167 176.117 -0.450 0.000 0.987 241 I CA -1.001 60.002 61.300 -0.495 0.000 1.225 241 I CB 1.043 38.423 38.000 -1.033 0.000 1.366 241 I HN 0.349 nan 8.210 nan 0.000 0.466 242 Y N 2.391 122.615 120.300 -0.127 0.000 2.524 242 Y HA 0.383 4.933 4.550 -0.000 0.000 0.344 242 Y C 0.681 176.584 175.900 0.005 0.000 1.012 242 Y CA -0.865 57.210 58.100 -0.042 0.000 1.068 242 Y CB 1.697 40.121 38.460 -0.060 0.000 1.249 242 Y HN 0.414 nan 8.280 nan 0.000 0.468 243 T N 2.680 117.347 114.554 0.189 0.000 2.814 243 T HA 0.203 4.553 4.350 -0.000 0.000 0.297 243 T C 0.099 174.908 174.700 0.181 0.000 0.956 243 T CA -0.597 61.603 62.100 0.167 0.000 1.123 243 T CB 0.147 69.090 68.868 0.125 0.000 0.902 243 T HN 0.385 nan 8.240 nan 0.000 0.528 244 R N 3.499 124.103 120.500 0.173 0.000 2.291 244 R HA 0.196 4.536 4.340 -0.000 0.000 0.333 244 R C 1.054 177.495 176.300 0.235 0.000 1.082 244 R CA -0.255 55.942 56.100 0.162 0.000 0.948 244 R CB -0.007 30.367 30.300 0.124 0.000 1.009 244 R HN 0.529 nan 8.270 nan 0.000 0.460 245 V N 3.177 123.208 119.914 0.196 0.000 2.332 245 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 245 V C 2.377 178.607 176.094 0.227 0.000 1.055 245 V CA 2.460 64.892 62.300 0.219 0.000 1.038 245 V CB -0.685 31.223 31.823 0.142 0.000 0.651 245 V HN 0.953 nan 8.190 nan 0.000 0.450 246 T N -2.263 112.417 114.554 0.210 0.000 2.849 246 T HA -0.314 4.036 4.350 -0.000 0.000 0.270 246 T C 1.790 176.551 174.700 0.101 0.000 1.066 246 T CA 1.893 64.090 62.100 0.161 0.000 1.130 246 T CB -0.649 68.316 68.868 0.162 0.000 0.864 246 T HN 0.531 nan 8.240 nan 0.000 0.481 247 Y N 1.067 121.336 120.300 -0.051 0.000 2.352 247 Y HA 0.056 4.606 4.550 -0.000 0.000 0.292 247 Y C 0.924 176.585 175.900 -0.398 0.000 1.136 247 Y CA 0.669 58.599 58.100 -0.284 0.000 1.227 247 Y CB 0.035 38.211 38.460 -0.474 0.000 0.991 247 Y HN 0.276 nan 8.280 nan 0.000 0.545 248 Y N -0.989 119.431 120.300 0.200 0.000 2.696 248 Y HA 0.191 4.741 4.550 -0.000 0.000 0.260 248 Y C 1.359 177.366 175.900 0.178 0.000 1.165 248 Y CA -0.500 57.724 58.100 0.208 0.000 1.189 248 Y CB -0.252 38.346 38.460 0.229 0.000 1.180 248 Y HN 0.009 nan 8.280 nan 0.000 0.538 249 L N -0.388 120.927 121.223 0.154 0.000 2.013 249 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 249 L C 1.715 178.578 176.870 -0.012 0.000 1.073 249 L CA 1.526 56.358 54.840 -0.012 0.000 0.753 249 L CB -0.205 41.874 42.059 0.033 0.000 0.890 249 L HN 0.220 nan 8.230 nan 0.000 0.432 250 D N -0.916 119.565 120.400 0.135 0.000 2.104 250 D HA -0.254 4.386 4.640 -0.000 0.000 0.194 250 D C 1.668 178.103 176.300 0.224 0.000 0.994 250 D CA 1.293 55.399 54.000 0.177 0.000 0.830 250 D CB -0.329 40.557 40.800 0.144 0.000 0.959 250 D HN 0.434 nan 8.370 nan 0.000 0.452 251 W N 1.423 122.815 121.300 0.153 0.000 2.358 251 W HA -0.089 4.571 4.660 -0.000 0.000 0.303 251 W C 2.078 178.714 176.519 0.196 0.000 1.208 251 W CA 1.154 58.621 57.345 0.204 0.000 1.274 251 W CB -0.338 29.347 29.460 0.374 0.000 1.138 251 W HN -0.109 nan 8.180 nan 0.000 0.515 252 I N -0.435 120.235 120.570 0.167 0.000 2.226 252 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 252 I C 1.986 177.959 176.117 -0.240 0.000 1.100 252 I CA 1.812 63.026 61.300 -0.143 0.000 1.374 252 I CB -0.966 36.969 38.000 -0.109 0.000 1.057 252 I HN 0.034 nan 8.210 nan 0.000 0.413 253 H N -1.544 117.481 119.070 -0.075 0.000 2.546 253 H HA -0.164 4.392 4.556 -0.000 0.000 0.277 253 H C 2.000 177.189 175.328 -0.232 0.000 1.004 253 H CA 0.626 56.590 56.048 -0.141 0.000 1.231 253 H CB -0.076 29.648 29.762 -0.064 0.000 1.382 253 H HN 0.387 nan 8.280 nan 0.000 0.580 254 H N -0.754 118.143 119.070 -0.288 0.000 2.491 254 H HA -0.125 4.431 4.556 -0.000 0.000 0.290 254 H C 0.868 175.729 175.328 -0.778 0.000 1.050 254 H CA 1.444 57.172 56.048 -0.534 0.000 1.309 254 H CB 0.243 29.592 29.762 -0.688 0.000 1.392 254 H HN 0.369 nan 8.280 nan 0.000 0.554 255 Y N -1.542 118.470 120.300 -0.479 0.000 2.607 255 Y HA 0.242 4.792 4.550 -0.000 0.000 0.276 255 Y C 0.447 175.759 175.900 -0.980 0.000 1.117 255 Y CA -0.053 57.626 58.100 -0.701 0.000 1.273 255 Y CB 0.790 38.709 38.460 -0.902 0.000 1.282 255 Y HN -0.099 nan 8.280 nan 0.000 0.514 256 V N 3.570 123.014 119.914 -0.783 0.000 2.350 256 V HA 0.306 4.426 4.120 -0.000 0.000 0.276 256 V C -2.376 173.491 176.094 -0.377 0.000 1.028 256 V CA -2.335 59.426 62.300 -0.899 0.000 0.860 256 V CB 0.700 32.088 31.823 -0.726 0.000 0.990 256 V HN -0.037 nan 8.190 nan 0.000 0.453 257 P HA 0.511 nan 4.420 nan 0.000 0.267 257 P C -0.096 177.218 177.300 0.023 0.000 1.205 257 P CA 0.522 63.560 63.100 -0.103 0.000 0.765 257 P CB 0.393 32.087 31.700 -0.010 0.000 0.828 258 K N 0.000 120.393 120.400 -0.012 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