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 1pc8_1_B DATA FIRST_RESID 1 DATA SEQUENCE CSASEPTVRI VGRNGMNVDV RDDDFHDGNQ IQLWPSKSNN DPNQLWTIKR DATA SEQUENCE DGTIRSNGSc LTTYGYTAGV YVMIFDcNTA VREATIWQIW GNGTIINPRS DATA SEQUENCE NLALAASSGI KGTTLTVQTL DYTLGQGWLA GNDTAPREVT IYGFNDLcME DATA SEQUENCE SNGGSVWVET cVSQQNDRWA LYGDGSIRPE QNQDQcLTSG RDSVAGINIV DATA SEQUENCE ScSGGSSGQR WVFTNEGAIL NLKNGLAMDV ANPGLGQIII YPATGKPNQM DATA SEQUENCE WLPVP 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.004 174.990 0.024 0.000 1.270 1 C CA 0.000 59.032 59.018 0.023 0.000 1.963 1 C CB 0.000 27.756 27.740 0.026 0.000 2.134 2 S N 1.304 117.017 115.700 0.023 0.000 2.576 2 S HA 0.605 5.075 4.470 0.000 0.000 0.272 2 S C 0.493 175.110 174.600 0.028 0.000 1.352 2 S CA 0.454 58.668 58.200 0.024 0.000 1.021 2 S CB 0.925 64.138 63.200 0.022 0.000 0.887 2 S HN 1.170 nan 8.310 nan 0.000 0.542 3 A N 0.957 123.795 122.820 0.029 0.000 4.015 3 A HA 0.949 5.269 4.320 0.000 0.000 0.233 3 A C -0.182 177.422 177.584 0.032 0.000 0.909 3 A CA -0.323 51.734 52.037 0.033 0.000 0.683 3 A CB 1.081 20.103 19.000 0.036 0.000 1.540 3 A HN 1.100 nan 8.150 nan 0.000 0.809 4 S N -1.608 114.113 115.700 0.035 0.000 2.754 4 S HA 0.216 4.686 4.470 0.000 0.000 0.277 4 S C -2.367 172.257 174.600 0.040 0.000 0.859 4 S CA -0.338 57.883 58.200 0.034 0.000 1.014 4 S CB 0.009 63.228 63.200 0.031 0.000 1.276 4 S HN 0.648 nan 8.310 nan 0.000 0.466 5 E N 2.984 123.208 120.200 0.039 0.000 2.063 5 E HA 0.399 4.749 4.350 0.000 0.000 0.265 5 E C -2.427 174.201 176.600 0.046 0.000 0.919 5 E CA -1.690 54.738 56.400 0.046 0.000 0.756 5 E CB 1.176 30.904 29.700 0.047 0.000 1.120 5 E HN 0.348 nan 8.360 nan 0.000 0.414 6 P HA 0.132 nan 4.420 nan 0.000 0.297 6 P C -0.628 176.710 177.300 0.064 0.000 1.319 6 P CA -0.527 62.604 63.100 0.052 0.000 0.810 6 P CB 1.364 33.095 31.700 0.053 0.000 0.947 7 T N 2.344 116.933 114.554 0.058 0.000 2.869 7 T HA 0.442 4.792 4.350 0.000 0.000 0.295 7 T C 0.243 174.990 174.700 0.079 0.000 0.987 7 T CA -0.109 62.032 62.100 0.067 0.000 1.109 7 T CB 0.592 69.484 68.868 0.040 0.000 0.932 7 T HN 0.252 nan 8.240 nan 0.000 0.518 8 V N 2.443 122.425 119.914 0.114 0.000 3.242 8 V HA 0.461 4.582 4.120 0.000 0.000 0.298 8 V C -0.280 175.919 176.094 0.174 0.000 1.352 8 V CA -1.353 61.019 62.300 0.119 0.000 1.052 8 V CB 2.454 34.340 31.823 0.106 0.000 1.101 8 V HN 0.731 nan 8.190 nan 0.000 0.446 9 R N 0.868 121.460 120.500 0.154 0.000 2.543 9 R HA 0.729 5.069 4.340 0.000 0.000 0.268 9 R C -1.120 175.275 176.300 0.158 0.000 1.067 9 R CA -0.580 55.636 56.100 0.193 0.000 1.142 9 R CB 1.144 31.535 30.300 0.152 0.000 1.110 9 R HN 0.546 nan 8.270 nan 0.000 0.549 10 I N 1.885 122.539 120.570 0.140 0.000 2.439 10 I HA 0.218 4.388 4.170 0.000 0.000 0.283 10 I C -0.613 175.596 176.117 0.154 0.000 1.023 10 I CA -0.742 60.590 61.300 0.053 0.000 1.100 10 I CB 1.896 39.775 38.000 -0.202 0.000 1.238 10 I HN 0.196 nan 8.210 nan 0.000 0.445 11 V N 5.334 125.382 119.914 0.222 0.000 2.617 11 V HA 0.817 4.938 4.120 0.000 0.000 0.298 11 V C 0.660 176.984 176.094 0.383 0.000 1.048 11 V CA -0.041 62.423 62.300 0.273 0.000 0.964 11 V CB 1.549 33.493 31.823 0.203 0.000 1.004 11 V HN 0.937 nan 8.190 nan 0.000 0.466 12 G N 2.441 111.420 108.800 0.297 0.000 3.039 12 G HA2 0.376 4.336 3.960 0.000 0.000 0.202 12 G HA3 0.376 4.336 3.960 0.000 0.000 0.202 12 G C -0.459 174.342 174.900 -0.165 0.000 1.151 12 G CA -1.032 44.058 45.100 -0.017 0.000 0.836 12 G HN 0.575 nan 8.290 nan 0.000 0.598 13 R N 0.799 121.063 120.500 -0.394 0.000 2.526 13 R HA -0.033 4.307 4.340 0.000 0.000 0.319 13 R C 0.417 176.614 176.300 -0.172 0.000 0.888 13 R CA 1.447 57.375 56.100 -0.287 0.000 1.127 13 R CB -1.016 29.107 30.300 -0.294 0.000 0.888 13 R HN 0.664 nan 8.270 nan 0.000 0.410 14 N N 2.468 121.032 118.700 -0.226 0.000 2.741 14 N HA -0.225 4.516 4.740 0.000 0.000 0.251 14 N C 0.345 175.746 175.510 -0.182 0.000 1.112 14 N CA 0.489 53.371 53.050 -0.279 0.000 0.750 14 N CB -0.724 37.646 38.487 -0.195 0.000 1.119 14 N HN 0.987 nan 8.380 nan 0.000 0.561 15 G N -1.022 107.755 108.800 -0.039 0.000 2.149 15 G HA2 -0.319 3.642 3.960 0.000 0.000 0.235 15 G HA3 -0.319 3.642 3.960 0.000 0.000 0.235 15 G C 0.198 175.171 174.900 0.120 0.000 1.018 15 G CA 0.706 45.913 45.100 0.179 0.000 0.728 15 G HN 0.360 nan 8.290 nan 0.000 0.508 16 M N -0.163 119.486 119.600 0.081 0.000 2.686 16 M HA 0.548 5.028 4.480 0.000 0.000 0.262 16 M C 0.439 176.855 176.300 0.193 0.000 1.139 16 M CA -0.782 54.578 55.300 0.099 0.000 0.928 16 M CB 0.934 33.571 32.600 0.061 0.000 1.482 16 M HN 0.383 nan 8.290 nan 0.000 0.545 17 N N -0.728 118.111 118.700 0.233 0.000 2.494 17 N HA 0.355 5.095 4.740 0.000 0.000 0.270 17 N C -1.513 174.150 175.510 0.254 0.000 1.285 17 N CA -0.652 52.557 53.050 0.266 0.000 0.812 17 N CB 1.623 40.246 38.487 0.226 0.000 1.557 17 N HN 0.352 nan 8.380 nan 0.000 0.487 18 V N 1.035 121.033 119.914 0.139 0.000 2.434 18 V HA 0.076 4.196 4.120 0.000 0.000 0.281 18 V C 0.316 176.562 176.094 0.253 0.000 1.005 18 V CA 0.462 62.768 62.300 0.009 0.000 1.089 18 V CB -0.669 30.899 31.823 -0.425 0.000 0.978 18 V HN 0.732 nan 8.190 nan 0.000 0.474 19 D N 3.948 124.486 120.400 0.229 0.000 2.738 19 D HA 0.256 4.896 4.640 0.000 0.000 0.237 19 D C -0.967 175.384 176.300 0.085 0.000 1.123 19 D CA -0.499 53.620 54.000 0.199 0.000 0.856 19 D CB 2.708 43.606 40.800 0.163 0.000 1.552 19 D HN 0.367 nan 8.370 nan 0.000 0.480 20 V N 4.968 124.875 119.914 -0.012 0.000 2.320 20 V HA 0.349 4.469 4.120 0.000 0.000 0.265 20 V C 0.391 176.300 176.094 -0.307 0.000 1.048 20 V CA -0.569 61.640 62.300 -0.152 0.000 0.865 20 V CB 0.437 32.093 31.823 -0.277 0.000 1.043 20 V HN 0.624 nan 8.190 nan 0.000 0.474 21 R N 4.835 125.170 120.500 -0.276 0.000 2.500 21 R HA -0.096 4.244 4.340 0.000 0.000 0.281 21 R C 0.874 176.965 176.300 -0.348 0.000 0.953 21 R CA 1.465 57.361 56.100 -0.339 0.000 1.108 21 R CB -0.141 30.002 30.300 -0.263 0.000 0.901 21 R HN 1.018 nan 8.270 nan 0.000 0.410 22 D N 2.746 122.927 120.400 -0.365 0.000 2.792 22 D HA -0.255 4.385 4.640 0.000 0.000 0.231 22 D C -0.518 175.624 176.300 -0.263 0.000 1.160 22 D CA 1.621 55.449 54.000 -0.286 0.000 0.697 22 D CB -0.859 39.808 40.800 -0.222 0.000 1.070 22 D HN 0.815 nan 8.370 nan 0.000 0.426 23 D N -0.504 119.714 120.400 -0.303 0.000 2.882 23 D HA -0.245 4.395 4.640 0.000 0.000 0.229 23 D C -0.490 175.632 176.300 -0.297 0.000 1.167 23 D CA 1.514 55.364 54.000 -0.250 0.000 0.759 23 D CB -0.864 39.878 40.800 -0.096 0.000 1.088 23 D HN 0.724 nan 8.370 nan 0.000 0.425 24 D N -1.941 118.176 120.400 -0.472 0.000 2.181 24 D HA 0.464 5.104 4.640 0.000 0.000 0.248 24 D C 0.607 176.552 176.300 -0.592 0.000 1.020 24 D CA -0.442 53.324 54.000 -0.389 0.000 0.891 24 D CB 0.517 41.139 40.800 -0.297 0.000 1.187 24 D HN -0.038 nan 8.370 nan 0.000 0.443 25 F N -0.295 119.495 119.950 -0.265 0.000 2.856 25 F HA 0.210 4.737 4.527 0.000 0.000 0.338 25 F C 0.281 176.030 175.800 -0.084 0.000 1.100 25 F CA -0.485 57.419 58.000 -0.160 0.000 1.150 25 F CB 0.155 39.072 39.000 -0.139 0.000 1.101 25 F HN 0.348 nan 8.300 nan 0.000 0.548 26 H N 2.597 121.692 119.070 0.042 0.000 3.184 26 H HA -0.019 4.537 4.556 0.000 0.000 0.274 26 H C -0.079 175.187 175.328 -0.102 0.000 0.962 26 H CA -0.638 55.390 56.048 -0.035 0.000 1.441 26 H CB 0.105 29.845 29.762 -0.037 0.000 1.518 26 H HN 0.081 nan 8.280 nan 0.000 0.539 27 D N 3.095 123.428 120.400 -0.110 0.000 2.973 27 D HA -0.135 4.505 4.640 0.000 0.000 0.214 27 D C 1.464 177.676 176.300 -0.148 0.000 1.079 27 D CA 1.811 55.560 54.000 -0.418 0.000 0.797 27 D CB 0.547 40.640 40.800 -1.177 0.000 1.168 27 D HN 1.024 nan 8.370 nan 0.000 0.515 28 G N 2.326 111.166 108.800 0.067 0.000 2.213 28 G HA2 -0.272 3.688 3.960 0.000 0.000 0.226 28 G HA3 -0.272 3.688 3.960 0.000 0.000 0.226 28 G C 0.345 175.311 174.900 0.110 0.000 0.992 28 G CA 0.095 45.324 45.100 0.215 0.000 0.632 28 G HN 0.702 nan 8.290 nan 0.000 0.511 29 N N 0.789 119.511 118.700 0.037 0.000 2.508 29 N HA 0.292 5.033 4.740 0.000 0.000 0.264 29 N C 0.429 175.918 175.510 -0.035 0.000 1.216 29 N CA -0.167 52.853 53.050 -0.050 0.000 0.943 29 N CB 0.280 38.701 38.487 -0.111 0.000 1.113 29 N HN 0.409 nan 8.380 nan 0.000 0.447 30 Q N 1.984 121.713 119.800 -0.117 0.000 2.354 30 Q HA 0.249 4.589 4.340 0.000 0.000 0.244 30 Q C -0.333 175.635 176.000 -0.052 0.000 0.969 30 Q CA 0.115 55.860 55.803 -0.097 0.000 0.885 30 Q CB 1.381 29.996 28.738 -0.204 0.000 1.241 30 Q HN 0.550 nan 8.270 nan 0.000 0.461 31 I N 2.321 122.896 120.570 0.009 0.000 2.321 31 I HA 0.134 4.304 4.170 0.000 0.000 0.291 31 I C 0.203 176.329 176.117 0.014 0.000 0.998 31 I CA -0.410 60.900 61.300 0.016 0.000 1.227 31 I CB 1.161 39.184 38.000 0.038 0.000 1.368 31 I HN 0.560 nan 8.210 nan 0.000 0.466 32 Q N 5.866 125.677 119.800 0.019 0.000 2.297 32 Q HA 0.611 4.951 4.340 0.000 0.000 0.269 32 Q C -1.277 174.818 176.000 0.159 0.000 1.051 32 Q CA -1.034 54.813 55.803 0.073 0.000 0.869 32 Q CB 2.474 31.244 28.738 0.054 0.000 1.346 32 Q HN 0.433 nan 8.270 nan 0.000 0.457 33 L N 1.812 123.165 121.223 0.217 0.000 2.349 33 L HA 0.482 4.822 4.340 0.000 0.000 0.275 33 L C -1.269 175.835 176.870 0.391 0.000 1.115 33 L CA 0.290 55.291 54.840 0.267 0.000 0.820 33 L CB 0.709 42.895 42.059 0.211 0.000 1.135 33 L HN 0.750 nan 8.230 nan 0.000 0.445 34 W N 5.875 127.224 121.300 0.081 0.000 3.248 34 W HA 0.324 4.984 4.660 0.000 0.000 0.311 34 W C -2.735 173.825 176.519 0.069 0.000 1.258 34 W CA -1.735 55.646 57.345 0.059 0.000 1.191 34 W CB 2.268 31.757 29.460 0.048 0.000 1.389 34 W HN 0.309 nan 8.180 nan 0.000 0.561 35 P HA 0.043 nan 4.420 nan 0.000 0.276 35 P C -0.299 177.000 177.300 -0.002 0.000 1.243 35 P CA 0.308 63.267 63.100 -0.236 0.000 0.768 35 P CB 0.831 32.265 31.700 -0.443 0.000 0.856 36 S N 3.419 119.167 115.700 0.080 0.000 2.506 36 S HA 0.064 4.534 4.470 0.000 0.000 0.291 36 S C 0.187 174.852 174.600 0.107 0.000 1.230 36 S CA -0.561 57.718 58.200 0.132 0.000 1.107 36 S CB -0.487 62.781 63.200 0.113 0.000 0.942 36 S HN 0.383 nan 8.310 nan 0.000 0.502 37 K N 2.408 122.896 120.400 0.146 0.000 2.263 37 K HA 0.336 4.656 4.320 0.000 0.000 0.282 37 K C -0.421 176.230 176.600 0.086 0.000 1.089 37 K CA -0.460 55.895 56.287 0.114 0.000 0.907 37 K CB 0.641 33.231 32.500 0.150 0.000 1.148 37 K HN 0.362 nan 8.250 nan 0.000 0.470 38 S N 3.112 118.851 115.700 0.064 0.000 2.573 38 S HA -0.014 4.457 4.470 0.000 0.000 0.297 38 S C -0.407 174.221 174.600 0.046 0.000 1.280 38 S CA 0.282 58.513 58.200 0.051 0.000 1.061 38 S CB -0.257 62.967 63.200 0.039 0.000 0.812 38 S HN 0.863 nan 8.310 nan 0.000 0.500 39 N N 1.107 119.832 118.700 0.041 0.000 5.573 39 N HA 0.008 4.748 4.740 0.000 0.000 0.187 39 N C -1.982 173.546 175.510 0.029 0.000 1.085 39 N CA -0.603 52.467 53.050 0.033 0.000 0.811 39 N CB 0.153 38.662 38.487 0.036 0.000 1.610 39 N HN 0.459 nan 8.380 nan 0.000 0.554 40 N N 0.775 119.487 118.700 0.019 0.000 3.103 40 N HA 0.110 4.850 4.740 0.000 0.000 0.305 40 N C -1.482 174.031 175.510 0.006 0.000 1.232 40 N CA 0.137 53.195 53.050 0.012 0.000 1.190 40 N CB -0.040 38.450 38.487 0.005 0.000 1.461 40 N HN 0.303 nan 8.380 nan 0.000 0.538 41 D N 0.429 120.836 120.400 0.012 0.000 2.329 41 D HA 0.139 4.779 4.640 0.000 0.000 0.232 41 D C -1.434 174.858 176.300 -0.013 0.000 1.088 41 D CA -1.781 52.222 54.000 0.004 0.000 0.835 41 D CB 1.886 42.695 40.800 0.016 0.000 1.078 41 D HN 0.130 nan 8.370 nan 0.000 0.495 42 P HA -0.119 nan 4.420 nan 0.000 0.221 42 P C 1.071 178.308 177.300 -0.105 0.000 1.150 42 P CA 0.700 63.758 63.100 -0.072 0.000 0.800 42 P CB 0.270 31.932 31.700 -0.062 0.000 0.787 43 N N 0.581 119.251 118.700 -0.050 0.000 2.272 43 N HA -0.208 4.532 4.740 0.000 0.000 0.185 43 N C 1.189 176.643 175.510 -0.094 0.000 1.014 43 N CA 1.363 54.338 53.050 -0.126 0.000 0.870 43 N CB -1.381 36.999 38.487 -0.179 0.000 0.975 43 N HN 0.348 nan 8.380 nan 0.000 0.433 44 Q N -0.513 119.273 119.800 -0.022 0.000 2.320 44 Q HA 0.226 4.566 4.340 0.000 0.000 0.201 44 Q C -0.606 175.426 176.000 0.054 0.000 0.910 44 Q CA -0.079 55.765 55.803 0.069 0.000 0.946 44 Q CB 0.374 29.189 28.738 0.129 0.000 1.062 44 Q HN 0.208 nan 8.270 nan 0.000 0.503 45 L N 0.376 121.496 121.223 -0.173 0.000 2.322 45 L HA 0.423 4.763 4.340 0.000 0.000 0.281 45 L C -1.136 175.541 176.870 -0.321 0.000 1.014 45 L CA -0.379 54.408 54.840 -0.089 0.000 0.815 45 L CB 0.815 42.838 42.059 -0.059 0.000 1.247 45 L HN 0.066 nan 8.230 nan 0.000 0.421 46 W N 1.404 122.703 121.300 -0.001 0.000 2.656 46 W HA 0.595 5.255 4.660 0.000 0.000 0.327 46 W C -0.181 176.336 176.519 -0.003 0.000 1.041 46 W CA -0.711 56.628 57.345 -0.010 0.000 1.229 46 W CB 1.503 30.933 29.460 -0.050 0.000 1.397 46 W HN 0.328 nan 8.180 nan 0.000 0.479 47 T N 4.201 118.870 114.554 0.192 0.000 2.737 47 T HA 0.331 4.682 4.350 0.000 0.000 0.296 47 T C 0.304 175.090 174.700 0.144 0.000 0.922 47 T CA -0.376 61.802 62.100 0.129 0.000 1.079 47 T CB 0.234 69.150 68.868 0.081 0.000 0.892 47 T HN 0.190 nan 8.240 nan 0.000 0.514 48 I N 4.461 125.100 120.570 0.115 0.000 2.389 48 I HA 0.098 4.268 4.170 0.000 0.000 0.295 48 I C 1.000 177.169 176.117 0.087 0.000 1.117 48 I CA -0.189 61.169 61.300 0.095 0.000 1.317 48 I CB 0.152 38.197 38.000 0.075 0.000 1.431 48 I HN 0.291 nan 8.210 nan 0.000 0.521 49 K N 6.012 126.469 120.400 0.094 0.000 2.118 49 K HA 0.200 4.520 4.320 0.000 0.000 0.264 49 K C 1.075 177.721 176.600 0.076 0.000 1.000 49 K CA -0.446 55.890 56.287 0.082 0.000 0.929 49 K CB 1.477 34.029 32.500 0.087 0.000 1.021 49 K HN 0.571 nan 8.250 nan 0.000 0.463 50 R N 0.442 120.980 120.500 0.064 0.000 2.275 50 R HA -0.053 4.287 4.340 0.000 0.000 0.199 50 R C 0.969 177.304 176.300 0.059 0.000 0.989 50 R CA 1.091 57.227 56.100 0.060 0.000 1.016 50 R CB -0.097 30.233 30.300 0.050 0.000 0.918 50 R HN 0.528 nan 8.270 nan 0.000 0.473 51 D N -0.024 120.412 120.400 0.060 0.000 2.277 51 D HA 0.001 4.641 4.640 0.000 0.000 0.208 51 D C 1.273 177.608 176.300 0.058 0.000 0.962 51 D CA 1.458 55.490 54.000 0.054 0.000 0.865 51 D CB 0.211 41.042 40.800 0.052 0.000 0.939 51 D HN 0.367 nan 8.370 nan 0.000 0.510 52 G N -0.381 108.465 108.800 0.076 0.000 3.876 52 G HA2 -0.155 3.805 3.960 0.000 0.000 0.203 52 G HA3 -0.155 3.805 3.960 0.000 0.000 0.203 52 G C 0.563 175.544 174.900 0.135 0.000 1.162 52 G CA 0.244 45.395 45.100 0.086 0.000 0.903 52 G HN 0.639 nan 8.290 nan 0.000 0.390 53 T N 0.037 114.675 114.554 0.140 0.000 2.680 53 T HA 0.577 4.927 4.350 0.000 0.000 0.314 53 T C 0.256 175.070 174.700 0.190 0.000 1.045 53 T CA 0.282 62.503 62.100 0.201 0.000 1.025 53 T CB 1.415 70.387 68.868 0.173 0.000 1.000 53 T HN 0.603 nan 8.240 nan 0.000 0.535 54 I N 1.181 121.876 120.570 0.209 0.000 2.503 54 I HA 0.377 4.547 4.170 0.000 0.000 0.282 54 I C -0.025 176.311 176.117 0.365 0.000 1.059 54 I CA -0.806 60.599 61.300 0.174 0.000 1.081 54 I CB 1.473 39.427 38.000 -0.077 0.000 1.210 54 I HN 0.560 nan 8.210 nan 0.000 0.450 55 R N 3.250 123.975 120.500 0.375 0.000 2.637 55 R HA 0.464 4.804 4.340 0.000 0.000 0.291 55 R C -0.112 176.264 176.300 0.126 0.000 0.963 55 R CA -0.756 55.537 56.100 0.322 0.000 0.901 55 R CB 2.344 32.740 30.300 0.161 0.000 1.160 55 R HN 0.441 nan 8.270 nan 0.000 0.457 56 S N 3.044 118.619 115.700 -0.208 0.000 2.560 56 S HA 0.043 4.513 4.470 0.000 0.000 0.227 56 S C -0.348 174.089 174.600 -0.272 0.000 1.280 56 S CA -0.379 57.426 58.200 -0.659 0.000 1.260 56 S CB -0.733 61.584 63.200 -1.472 0.000 1.002 56 S HN 0.750 nan 8.310 nan 0.000 0.509 57 N N 0.721 119.311 118.700 -0.183 0.000 2.438 57 N HA -0.131 4.609 4.740 0.000 0.000 0.279 57 N C 0.711 176.085 175.510 -0.227 0.000 1.343 57 N CA 1.500 54.421 53.050 -0.214 0.000 0.632 57 N CB -1.450 36.857 38.487 -0.299 0.000 0.902 57 N HN 0.951 nan 8.380 nan 0.000 0.518 58 G N 1.239 109.976 108.800 -0.104 0.000 2.562 58 G HA2 -0.327 3.633 3.960 0.000 0.000 0.241 58 G HA3 -0.327 3.633 3.960 0.000 0.000 0.241 58 G C 0.333 175.247 174.900 0.023 0.000 1.120 58 G CA 1.046 46.116 45.100 -0.049 0.000 0.673 58 G HN 1.315 nan 8.290 nan 0.000 0.519 59 S N 0.270 115.994 115.700 0.040 0.000 2.586 59 S HA 0.574 5.044 4.470 0.000 0.000 0.274 59 S C 0.401 175.130 174.600 0.216 0.000 1.281 59 S CA -0.155 58.137 58.200 0.153 0.000 1.035 59 S CB 1.695 65.027 63.200 0.220 0.000 0.962 59 S HN 0.665 nan 8.310 nan 0.000 0.512 60 c N 2.326 121.091 118.600 0.274 0.000 2.351 60 c HA 0.520 5.090 4.570 0.000 0.000 0.359 60 c C 0.442 174.762 174.090 0.383 0.000 1.193 60 c CA -0.866 55.653 56.329 0.317 0.000 2.270 60 c CB 0.253 42.923 42.510 0.268 0.000 2.369 60 c HN 0.829 nan 8.230 nan 0.000 0.553 61 L N 2.624 124.079 121.223 0.388 0.000 2.410 61 L HA 0.381 4.721 4.340 0.000 0.000 0.273 61 L C 0.058 177.156 176.870 0.381 0.000 1.152 61 L CA 1.504 56.498 54.840 0.256 0.000 0.855 61 L CB 0.508 42.438 42.059 -0.214 0.000 1.129 61 L HN 0.836 nan 8.230 nan 0.000 0.463 62 T N 3.102 117.861 114.554 0.341 0.000 2.991 62 T HA 0.207 4.557 4.350 0.000 0.000 0.303 62 T C -0.407 174.434 174.700 0.235 0.000 1.015 62 T CA -0.488 61.788 62.100 0.294 0.000 1.007 62 T CB 1.381 70.350 68.868 0.168 0.000 1.034 62 T HN 0.680 nan 8.240 nan 0.000 0.446 63 T N 1.653 116.307 114.554 0.166 0.000 2.907 63 T HA 0.207 4.557 4.350 0.000 0.000 0.298 63 T C 0.771 175.384 174.700 -0.144 0.000 1.017 63 T CA -0.181 61.944 62.100 0.043 0.000 1.118 63 T CB 0.243 69.069 68.868 -0.070 0.000 0.948 63 T HN 0.619 nan 8.240 nan 0.000 0.531 64 Y N 4.206 124.327 120.300 -0.298 0.000 2.337 64 Y HA 0.339 4.889 4.550 0.000 0.000 0.293 64 Y C 1.088 176.707 175.900 -0.468 0.000 1.123 64 Y CA 1.416 59.277 58.100 -0.398 0.000 1.201 64 Y CB -0.206 37.853 38.460 -0.668 0.000 1.011 64 Y HN 0.771 nan 8.280 nan 0.000 0.545 65 G N -2.368 106.112 108.800 -0.533 0.000 2.846 65 G HA2 0.302 4.262 3.960 0.000 0.000 0.299 65 G HA3 0.302 4.262 3.960 0.000 0.000 0.299 65 G C -1.703 172.676 174.900 -0.868 0.000 1.242 65 G CA -0.611 44.056 45.100 -0.721 0.000 0.800 65 G HN 0.037 nan 8.290 nan 0.000 0.538 66 Y N 0.261 120.497 120.300 -0.107 0.000 2.666 66 Y HA 0.489 5.039 4.550 0.000 0.000 0.264 66 Y C 0.168 176.033 175.900 -0.058 0.000 1.054 66 Y CA -0.637 57.409 58.100 -0.091 0.000 1.121 66 Y CB 1.090 39.486 38.460 -0.107 0.000 1.190 66 Y HN 0.274 nan 8.280 nan 0.000 0.587 67 T N 0.851 115.423 114.554 0.031 0.000 2.879 67 T HA 0.623 4.973 4.350 0.000 0.000 0.290 67 T C 0.134 174.845 174.700 0.018 0.000 0.993 67 T CA -0.850 61.269 62.100 0.031 0.000 0.975 67 T CB 1.514 70.399 68.868 0.028 0.000 0.981 67 T HN 0.351 nan 8.240 nan 0.000 0.439 68 A N 1.854 124.685 122.820 0.019 0.000 2.592 68 A HA 0.420 4.740 4.320 0.000 0.000 0.250 68 A C 1.597 179.193 177.584 0.019 0.000 1.017 68 A CA 1.027 53.074 52.037 0.016 0.000 0.794 68 A CB -0.914 18.092 19.000 0.010 0.000 0.917 68 A HN 1.863 nan 8.150 nan 0.000 0.515 69 G N 0.838 109.653 108.800 0.025 0.000 2.316 69 G HA2 -0.037 3.923 3.960 0.000 0.000 0.203 69 G HA3 -0.037 3.923 3.960 0.000 0.000 0.203 69 G C 0.422 175.344 174.900 0.035 0.000 0.999 69 G CA 0.276 45.394 45.100 0.031 0.000 0.649 69 G HN 2.153 nan 8.290 nan 0.000 0.489 70 V N 0.607 120.531 119.914 0.016 0.000 2.924 70 V HA 0.657 4.777 4.120 0.000 0.000 0.305 70 V C 0.776 176.859 176.094 -0.018 0.000 1.073 70 V CA -0.777 61.505 62.300 -0.030 0.000 1.098 70 V CB 0.120 31.928 31.823 -0.026 0.000 1.000 70 V HN 0.945 nan 8.190 nan 0.000 0.484 71 Y N 1.758 122.046 120.300 -0.020 0.000 2.295 71 Y HA 0.790 5.340 4.550 0.000 0.000 0.331 71 Y C -0.050 175.873 175.900 0.038 0.000 1.311 71 Y CA -1.252 56.835 58.100 -0.022 0.000 1.430 71 Y CB 0.512 38.920 38.460 -0.088 0.000 1.339 71 Y HN 0.451 nan 8.280 nan 0.000 0.552 72 V N 3.869 123.954 119.914 0.285 0.000 2.815 72 V HA 0.540 4.660 4.120 0.000 0.000 0.314 72 V C 0.080 176.343 176.094 0.281 0.000 1.064 72 V CA -0.988 61.444 62.300 0.220 0.000 0.952 72 V CB 1.585 33.476 31.823 0.114 0.000 1.020 72 V HN 0.978 nan 8.190 nan 0.000 0.439 73 M N 2.825 122.589 119.600 0.274 0.000 2.622 73 M HA 0.642 5.122 4.480 0.000 0.000 0.276 73 M C -2.028 174.445 176.300 0.288 0.000 1.265 73 M CA -0.681 54.786 55.300 0.278 0.000 0.850 73 M CB 2.346 35.174 32.600 0.382 0.000 1.720 73 M HN 0.389 nan 8.290 nan 0.000 0.465 74 I N 2.223 122.942 120.570 0.248 0.000 2.395 74 I HA 0.494 4.664 4.170 0.000 0.000 0.289 74 I C -1.509 174.804 176.117 0.325 0.000 1.023 74 I CA -0.132 61.337 61.300 0.282 0.000 1.350 74 I CB 1.058 39.163 38.000 0.175 0.000 1.409 74 I HN 0.603 nan 8.210 nan 0.000 0.507 75 F N 6.056 126.120 119.950 0.190 0.000 2.650 75 F HA 0.222 4.749 4.527 0.000 0.000 0.310 75 F C -0.269 175.617 175.800 0.144 0.000 1.112 75 F CA -1.113 56.984 58.000 0.161 0.000 0.986 75 F CB 1.234 40.324 39.000 0.150 0.000 1.285 75 F HN 0.436 nan 8.300 nan 0.000 0.440 76 D N 3.203 123.796 120.400 0.322 0.000 2.525 76 D HA -0.051 4.589 4.640 0.000 0.000 0.235 76 D C 0.838 177.370 176.300 0.387 0.000 1.137 76 D CA 0.298 54.477 54.000 0.299 0.000 0.868 76 D CB 1.317 42.212 40.800 0.159 0.000 1.180 76 D HN 0.663 nan 8.370 nan 0.000 0.465 77 c N 3.388 122.123 118.600 0.226 0.000 2.475 77 c HA -0.034 4.536 4.570 0.000 0.000 0.279 77 c C 2.250 176.417 174.090 0.128 0.000 1.322 77 c CA -0.198 56.234 56.329 0.171 0.000 1.734 77 c CB -0.992 41.598 42.510 0.133 0.000 2.005 77 c HN 0.678 nan 8.230 nan 0.000 0.495 78 N N 1.234 120.005 118.700 0.117 0.000 2.289 78 N HA -0.106 4.634 4.740 0.000 0.000 0.184 78 N C 1.742 177.306 175.510 0.089 0.000 1.016 78 N CA 2.099 55.200 53.050 0.085 0.000 0.872 78 N CB -0.387 38.141 38.487 0.069 0.000 0.973 78 N HN 0.774 nan 8.380 nan 0.000 0.433 79 T N -3.455 111.181 114.554 0.137 0.000 2.975 79 T HA 0.474 4.824 4.350 0.000 0.000 0.257 79 T C 0.764 175.517 174.700 0.089 0.000 1.003 79 T CA -0.196 61.981 62.100 0.129 0.000 0.932 79 T CB 0.300 69.274 68.868 0.176 0.000 1.087 79 T HN 0.102 nan 8.240 nan 0.000 0.512 80 A N 1.641 124.498 122.820 0.061 0.000 2.327 80 A HA 0.612 4.932 4.320 0.000 0.000 0.255 80 A C 0.338 177.851 177.584 -0.119 0.000 1.099 80 A CA -0.464 51.454 52.037 -0.197 0.000 0.801 80 A CB 0.100 18.919 19.000 -0.301 0.000 1.062 80 A HN 0.370 nan 8.150 nan 0.000 0.496 81 V N 2.500 122.316 119.914 -0.162 0.000 2.479 81 V HA 0.032 4.152 4.120 0.000 0.000 0.281 81 V C 1.855 177.913 176.094 -0.060 0.000 1.031 81 V CA 0.259 62.508 62.300 -0.085 0.000 1.038 81 V CB 0.177 31.962 31.823 -0.063 0.000 0.981 81 V HN 1.019 nan 8.190 nan 0.000 0.478 82 R N 3.698 124.174 120.500 -0.039 0.000 2.136 82 R HA -0.202 4.138 4.340 0.000 0.000 0.242 82 R C 2.134 178.402 176.300 -0.053 0.000 1.131 82 R CA 2.393 58.474 56.100 -0.033 0.000 0.937 82 R CB -0.036 30.248 30.300 -0.027 0.000 0.863 82 R HN 0.888 nan 8.270 nan 0.000 0.435 83 E N -0.087 120.078 120.200 -0.059 0.000 2.171 83 E HA -0.196 4.154 4.350 0.000 0.000 0.197 83 E C 1.476 178.009 176.600 -0.112 0.000 0.997 83 E CA 1.364 57.715 56.400 -0.082 0.000 0.810 83 E CB -0.303 29.346 29.700 -0.084 0.000 0.738 83 E HN 0.481 nan 8.360 nan 0.000 0.467 84 A N 1.359 124.134 122.820 -0.075 0.000 2.276 84 A HA 0.058 4.378 4.320 0.000 0.000 0.212 84 A C 1.726 179.181 177.584 -0.214 0.000 1.230 84 A CA 1.028 52.968 52.037 -0.162 0.000 0.844 84 A CB -0.495 18.405 19.000 -0.167 0.000 0.860 84 A HN 0.319 nan 8.150 nan 0.000 0.486 85 T N -3.652 110.797 114.554 -0.175 0.000 3.043 85 T HA 0.443 4.793 4.350 0.000 0.000 0.272 85 T C 0.216 174.879 174.700 -0.061 0.000 0.990 85 T CA -0.131 61.956 62.100 -0.022 0.000 0.897 85 T CB -0.275 68.628 68.868 0.058 0.000 1.111 85 T HN 0.176 nan 8.240 nan 0.000 0.529 86 I N 2.063 122.451 120.570 -0.303 0.000 2.336 86 I HA 0.527 4.697 4.170 0.000 0.000 0.292 86 I C -1.029 174.839 176.117 -0.414 0.000 0.991 86 I CA -0.995 60.191 61.300 -0.190 0.000 1.227 86 I CB 1.024 38.943 38.000 -0.136 0.000 1.366 86 I HN 0.252 nan 8.210 nan 0.000 0.466 87 W N 4.558 125.828 121.300 -0.051 0.000 2.864 87 W HA 0.525 5.186 4.660 0.000 0.000 0.343 87 W C -0.673 175.792 176.519 -0.089 0.000 1.109 87 W CA -0.539 56.748 57.345 -0.096 0.000 1.192 87 W CB 1.072 30.448 29.460 -0.140 0.000 1.426 87 W HN 0.264 nan 8.180 nan 0.000 0.529 88 Q N 2.072 121.930 119.800 0.097 0.000 2.316 88 Q HA 0.562 4.903 4.340 0.000 0.000 0.264 88 Q C -0.761 175.187 176.000 -0.086 0.000 0.987 88 Q CA -0.795 55.014 55.803 0.009 0.000 0.852 88 Q CB 2.362 31.069 28.738 -0.051 0.000 1.287 88 Q HN 0.391 nan 8.270 nan 0.000 0.448 89 I N 2.726 123.310 120.570 0.024 0.000 2.337 89 I HA 0.265 4.436 4.170 0.000 0.000 0.285 89 I C -0.537 175.700 176.117 0.200 0.000 1.041 89 I CA -0.628 60.695 61.300 0.038 0.000 1.199 89 I CB 0.425 38.457 38.000 0.054 0.000 1.370 89 I HN 0.415 nan 8.210 nan 0.000 0.470 90 W N 3.650 125.011 121.300 0.102 0.000 2.116 90 W HA 0.359 5.019 4.660 0.000 0.000 0.374 90 W C 1.509 178.084 176.519 0.094 0.000 1.445 90 W CA -0.683 56.718 57.345 0.094 0.000 1.582 90 W CB 0.217 29.737 29.460 0.100 0.000 1.263 90 W HN 0.502 nan 8.180 nan 0.000 0.683 91 G N 0.777 109.781 108.800 0.341 0.000 2.394 91 G HA2 -0.235 3.725 3.960 0.000 0.000 0.215 91 G HA3 -0.235 3.725 3.960 0.000 0.000 0.215 91 G C 0.951 175.977 174.900 0.211 0.000 1.165 91 G CA 0.664 45.891 45.100 0.211 0.000 0.784 91 G HN 0.480 nan 8.290 nan 0.000 0.535 92 N N 0.787 119.630 118.700 0.237 0.000 2.571 92 N HA 0.164 4.904 4.740 0.000 0.000 0.189 92 N C 1.496 177.142 175.510 0.227 0.000 1.154 92 N CA 0.894 54.068 53.050 0.206 0.000 0.907 92 N CB -0.303 38.294 38.487 0.183 0.000 0.977 92 N HN 0.527 nan 8.380 nan 0.000 0.449 93 G N -1.463 107.494 108.800 0.261 0.000 2.176 93 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 93 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 93 G C -0.092 174.955 174.900 0.245 0.000 0.986 93 G CA 0.260 45.495 45.100 0.226 0.000 0.643 93 G HN 0.424 nan 8.290 nan 0.000 0.522 94 T N 1.119 115.834 114.554 0.268 0.000 2.856 94 T HA 0.627 4.977 4.350 0.000 0.000 0.292 94 T C 0.453 175.167 174.700 0.023 0.000 0.980 94 T CA 0.162 62.372 62.100 0.183 0.000 1.091 94 T CB 1.529 70.515 68.868 0.197 0.000 0.936 94 T HN 0.303 nan 8.240 nan 0.000 0.503 95 I N 3.726 124.311 120.570 0.024 0.000 2.433 95 I HA 0.526 4.696 4.170 0.000 0.000 0.292 95 I C -0.368 175.686 176.117 -0.104 0.000 1.001 95 I CA -0.697 60.528 61.300 -0.124 0.000 1.119 95 I CB 1.418 39.292 38.000 -0.209 0.000 1.289 95 I HN 0.414 nan 8.210 nan 0.000 0.438 96 I N 5.273 125.750 120.570 -0.155 0.000 2.828 96 I HA 0.293 4.463 4.170 0.000 0.000 0.302 96 I C -0.504 175.614 176.117 0.002 0.000 1.101 96 I CA -0.759 60.476 61.300 -0.108 0.000 1.031 96 I CB 2.575 40.297 38.000 -0.463 0.000 1.231 96 I HN 0.573 nan 8.210 nan 0.000 0.427 97 N N 5.388 124.008 118.700 -0.134 0.000 2.546 97 N HA 0.287 5.027 4.740 0.000 0.000 0.238 97 N C -2.288 173.076 175.510 -0.243 0.000 0.984 97 N CA -1.649 51.136 53.050 -0.441 0.000 0.935 97 N CB 1.911 39.946 38.487 -0.752 0.000 1.122 97 N HN 0.191 nan 8.380 nan 0.000 0.510 98 P HA -0.221 nan 4.420 nan 0.000 0.208 98 P C 1.280 178.523 177.300 -0.096 0.000 1.180 98 P CA 1.239 64.282 63.100 -0.096 0.000 0.935 98 P CB 0.098 31.751 31.700 -0.079 0.000 0.785 99 R N 0.347 120.774 120.500 -0.122 0.000 2.196 99 R HA -0.217 4.123 4.340 0.000 0.000 0.259 99 R C 2.211 178.444 176.300 -0.111 0.000 1.154 99 R CA 2.876 58.895 56.100 -0.135 0.000 0.976 99 R CB -1.735 28.457 30.300 -0.179 0.000 0.888 99 R HN 0.361 nan 8.270 nan 0.000 0.453 100 S N -1.742 113.922 115.700 -0.059 0.000 2.470 100 S HA 0.029 4.499 4.470 0.000 0.000 0.222 100 S C 0.651 175.239 174.600 -0.019 0.000 1.024 100 S CA 0.558 58.756 58.200 -0.003 0.000 0.931 100 S CB -0.210 63.031 63.200 0.067 0.000 0.791 100 S HN 0.643 nan 8.310 nan 0.000 0.513 101 N N 0.276 118.954 118.700 -0.036 0.000 2.783 101 N HA -0.095 4.645 4.740 0.000 0.000 0.247 101 N C -1.178 174.323 175.510 -0.015 0.000 1.089 101 N CA 0.473 53.516 53.050 -0.012 0.000 0.690 101 N CB -1.265 37.229 38.487 0.011 0.000 0.991 101 N HN 0.515 nan 8.380 nan 0.000 0.552 102 L N -0.259 120.947 121.223 -0.029 0.000 2.323 102 L HA 0.861 5.201 4.340 0.000 0.000 0.265 102 L C 0.257 177.136 176.870 0.015 0.000 1.012 102 L CA -1.024 53.812 54.840 -0.007 0.000 0.820 102 L CB 1.826 43.893 42.059 0.013 0.000 1.334 102 L HN 0.044 nan 8.230 nan 0.000 0.427 103 A N 1.692 124.528 122.820 0.027 0.000 2.305 103 A HA 0.571 4.891 4.320 0.000 0.000 0.322 103 A C -0.719 176.945 177.584 0.133 0.000 1.187 103 A CA -0.513 51.557 52.037 0.055 0.000 0.825 103 A CB 1.120 20.129 19.000 0.015 0.000 1.164 103 A HN 0.584 nan 8.150 nan 0.000 0.498 104 L N 2.610 123.933 121.223 0.166 0.000 2.500 104 L HA 0.523 4.863 4.340 0.000 0.000 0.272 104 L C 0.250 177.305 176.870 0.309 0.000 1.149 104 L CA 0.779 55.682 54.840 0.106 0.000 0.897 104 L CB -0.104 41.801 42.059 -0.257 0.000 1.178 104 L HN 0.902 nan 8.230 nan 0.000 0.473 105 A N 4.480 127.453 122.820 0.255 0.000 2.515 105 A HA 0.917 5.237 4.320 0.000 0.000 0.296 105 A C -1.031 176.692 177.584 0.232 0.000 1.094 105 A CA -0.278 51.912 52.037 0.255 0.000 0.718 105 A CB 1.476 20.538 19.000 0.104 0.000 1.307 105 A HN 1.142 nan 8.150 nan 0.000 0.408 106 A N 0.868 123.764 122.820 0.127 0.000 2.316 106 A HA 0.555 4.875 4.320 0.000 0.000 0.324 106 A C 1.176 178.768 177.584 0.013 0.000 1.375 106 A CA 0.267 52.356 52.037 0.086 0.000 0.882 106 A CB 0.054 19.080 19.000 0.043 0.000 1.152 106 A HN 2.034 nan 8.150 nan 0.000 0.512 107 S N 2.573 118.291 115.700 0.031 0.000 2.359 107 S HA -0.083 4.387 4.470 0.000 0.000 0.223 107 S C 0.991 175.585 174.600 -0.010 0.000 1.039 107 S CA 2.005 60.211 58.200 0.010 0.000 1.042 107 S CB -0.260 62.952 63.200 0.021 0.000 0.915 107 S HN 0.654 nan 8.310 nan 0.000 0.439 108 S N -0.646 115.053 115.700 -0.003 0.000 2.689 108 S HA 0.702 5.172 4.470 0.000 0.000 0.306 108 S C 0.370 174.957 174.600 -0.022 0.000 1.104 108 S CA -0.399 57.791 58.200 -0.016 0.000 0.973 108 S CB 1.711 64.908 63.200 -0.005 0.000 1.121 108 S HN 0.596 nan 8.310 nan 0.000 0.523 109 G N 0.700 109.477 108.800 -0.039 0.000 3.936 109 G HA2 0.412 4.372 3.960 0.000 0.000 0.296 109 G HA3 0.412 4.372 3.960 0.000 0.000 0.296 109 G C -0.237 174.636 174.900 -0.045 0.000 1.121 109 G CA -0.188 44.880 45.100 -0.053 0.000 0.899 109 G HN 0.541 nan 8.290 nan 0.000 0.542 110 I N 0.883 121.440 120.570 -0.022 0.000 2.336 110 I HA 0.208 4.378 4.170 0.000 0.000 0.292 110 I C 0.616 176.727 176.117 -0.010 0.000 0.991 110 I CA -0.926 60.359 61.300 -0.024 0.000 1.227 110 I CB 1.785 39.779 38.000 -0.010 0.000 1.366 110 I HN 0.026 nan 8.210 nan 0.000 0.466 111 K N 5.537 125.900 120.400 -0.062 0.000 2.438 111 K HA -0.047 4.273 4.320 0.000 0.000 0.270 111 K C 0.877 177.513 176.600 0.061 0.000 1.095 111 K CA 1.324 57.543 56.287 -0.113 0.000 1.174 111 K CB -0.118 32.205 32.500 -0.295 0.000 0.830 111 K HN 1.011 nan 8.250 nan 0.000 0.487 112 G N 2.652 111.605 108.800 0.255 0.000 2.481 112 G HA2 -0.219 3.742 3.960 0.000 0.000 0.200 112 G HA3 -0.219 3.742 3.960 0.000 0.000 0.200 112 G C -0.026 174.990 174.900 0.193 0.000 1.012 112 G CA -0.082 45.222 45.100 0.340 0.000 0.676 112 G HN 0.675 nan 8.290 nan 0.000 0.488 113 T N 2.911 117.544 114.554 0.132 0.000 2.923 113 T HA 0.390 4.740 4.350 0.000 0.000 0.304 113 T C 0.517 175.275 174.700 0.096 0.000 1.044 113 T CA 1.175 63.329 62.100 0.091 0.000 1.141 113 T CB 0.937 69.848 68.868 0.072 0.000 1.023 113 T HN 0.310 nan 8.240 nan 0.000 0.533 114 T N 5.578 120.171 114.554 0.065 0.000 2.761 114 T HA 0.234 4.584 4.350 0.000 0.000 0.296 114 T C 0.477 175.225 174.700 0.079 0.000 0.934 114 T CA -0.844 61.288 62.100 0.054 0.000 1.091 114 T CB 0.173 69.054 68.868 0.021 0.000 0.896 114 T HN 0.232 nan 8.240 nan 0.000 0.515 115 L N 4.255 125.527 121.223 0.082 0.000 2.453 115 L HA 0.315 4.655 4.340 0.000 0.000 0.272 115 L C 1.102 178.028 176.870 0.094 0.000 1.182 115 L CA 0.478 55.372 54.840 0.090 0.000 0.858 115 L CB -0.010 42.063 42.059 0.022 0.000 1.120 115 L HN 0.787 nan 8.230 nan 0.000 0.474 116 T N 0.963 115.577 114.554 0.101 0.000 2.900 116 T HA 0.581 4.931 4.350 0.000 0.000 0.295 116 T C -0.410 174.349 174.700 0.098 0.000 1.044 116 T CA -0.775 61.384 62.100 0.099 0.000 0.995 116 T CB 1.913 70.833 68.868 0.087 0.000 1.072 116 T HN 0.376 nan 8.240 nan 0.000 0.473 117 V N 2.550 122.524 119.914 0.099 0.000 2.389 117 V HA 0.580 4.701 4.120 0.000 0.000 0.264 117 V C -0.111 176.023 176.094 0.066 0.000 1.049 117 V CA -0.481 61.886 62.300 0.112 0.000 0.932 117 V CB 0.209 32.103 31.823 0.118 0.000 1.011 117 V HN 0.907 nan 8.190 nan 0.000 0.475 118 Q N 2.679 122.513 119.800 0.057 0.000 2.486 118 Q HA 0.467 4.807 4.340 0.000 0.000 0.274 118 Q C 0.052 176.055 176.000 0.005 0.000 1.076 118 Q CA -0.578 55.240 55.803 0.025 0.000 0.872 118 Q CB 1.842 30.590 28.738 0.017 0.000 1.383 118 Q HN 0.870 nan 8.270 nan 0.000 0.478 119 T N 0.883 115.427 114.554 -0.017 0.000 2.794 119 T HA 0.165 4.515 4.350 0.000 0.000 0.296 119 T C 0.065 174.713 174.700 -0.087 0.000 0.949 119 T CA -0.669 61.407 62.100 -0.039 0.000 1.101 119 T CB -0.076 68.771 68.868 -0.036 0.000 0.905 119 T HN 0.337 nan 8.240 nan 0.000 0.516 120 L N 5.577 126.733 121.223 -0.112 0.000 2.747 120 L HA 0.096 4.436 4.340 0.000 0.000 0.286 120 L C 0.692 177.338 176.870 -0.373 0.000 1.216 120 L CA 1.016 55.720 54.840 -0.226 0.000 0.930 120 L CB -0.125 41.806 42.059 -0.213 0.000 1.216 120 L HN 0.956 nan 8.230 nan 0.000 0.486 121 D N 2.457 122.606 120.400 -0.418 0.000 2.538 121 D HA 0.025 4.665 4.640 0.000 0.000 0.241 121 D C -0.110 176.023 176.300 -0.278 0.000 1.297 121 D CA -0.279 53.514 54.000 -0.345 0.000 0.804 121 D CB -0.535 40.176 40.800 -0.148 0.000 1.122 121 D HN 0.411 nan 8.370 nan 0.000 0.519 122 Y N 0.726 121.020 120.300 -0.011 0.000 3.001 122 Y HA -0.204 4.346 4.550 0.000 0.000 0.199 122 Y C 0.607 176.457 175.900 -0.083 0.000 1.320 122 Y CA 0.668 58.744 58.100 -0.039 0.000 0.974 122 Y CB -2.744 35.685 38.460 -0.051 0.000 1.291 122 Y HN 0.368 nan 8.280 nan 0.000 0.465 123 T N -4.065 110.488 114.554 -0.002 0.000 2.858 123 T HA 0.717 5.067 4.350 0.000 0.000 0.285 123 T C 0.987 175.623 174.700 -0.107 0.000 1.052 123 T CA -0.698 61.366 62.100 -0.060 0.000 1.009 123 T CB 1.188 70.011 68.868 -0.074 0.000 1.241 123 T HN 0.142 nan 8.240 nan 0.000 0.542 124 L N 0.524 121.666 121.223 -0.134 0.000 2.042 124 L HA 0.064 4.404 4.340 0.000 0.000 0.210 124 L C 3.055 179.755 176.870 -0.283 0.000 1.076 124 L CA 1.777 56.504 54.840 -0.188 0.000 0.749 124 L CB -1.319 40.636 42.059 -0.174 0.000 0.893 124 L HN 1.017 nan 8.230 nan 0.000 0.432 125 G N -0.167 108.498 108.800 -0.225 0.000 2.599 125 G HA2 -0.344 3.616 3.960 0.000 0.000 0.219 125 G HA3 -0.344 3.616 3.960 0.000 0.000 0.219 125 G C 1.394 176.083 174.900 -0.352 0.000 1.193 125 G CA 0.871 45.825 45.100 -0.244 0.000 0.778 125 G HN 0.448 nan 8.290 nan 0.000 0.589 126 Q N 0.487 120.159 119.800 -0.214 0.000 2.482 126 Q HA 0.226 4.566 4.340 0.000 0.000 0.209 126 Q C 1.246 177.101 176.000 -0.242 0.000 0.961 126 Q CA 0.001 55.736 55.803 -0.114 0.000 0.945 126 Q CB 0.337 29.066 28.738 -0.016 0.000 1.012 126 Q HN 0.372 nan 8.270 nan 0.000 0.515 127 G N 0.008 108.514 108.800 -0.489 0.000 2.356 127 G HA2 0.396 4.356 3.960 0.000 0.000 0.298 127 G HA3 0.396 4.356 3.960 0.000 0.000 0.298 127 G C -1.389 173.027 174.900 -0.807 0.000 1.145 127 G CA -0.386 44.471 45.100 -0.405 0.000 0.850 127 G HN 0.141 nan 8.290 nan 0.000 0.487 128 W N 0.723 122.035 121.300 0.020 0.000 3.137 128 W HA 0.526 5.186 4.660 0.000 0.000 0.324 128 W C -1.146 175.394 176.519 0.035 0.000 1.253 128 W CA -0.977 56.372 57.345 0.007 0.000 1.183 128 W CB 2.025 31.455 29.460 -0.050 0.000 1.424 128 W HN 0.335 nan 8.180 nan 0.000 0.566 129 L N 3.020 124.424 121.223 0.302 0.000 2.427 129 L HA 0.670 5.010 4.340 0.000 0.000 0.264 129 L C -0.478 176.487 176.870 0.159 0.000 0.989 129 L CA -0.657 54.301 54.840 0.196 0.000 0.865 129 L CB 0.589 42.746 42.059 0.163 0.000 1.209 129 L HN 0.641 nan 8.230 nan 0.000 0.430 130 A N 3.749 126.642 122.820 0.121 0.000 2.410 130 A HA 0.690 5.010 4.320 0.000 0.000 0.292 130 A C 0.508 178.143 177.584 0.085 0.000 1.232 130 A CA 0.491 52.575 52.037 0.078 0.000 0.893 130 A CB -0.432 18.596 19.000 0.045 0.000 1.131 130 A HN 1.031 nan 8.150 nan 0.000 0.530 131 G N 1.479 110.333 108.800 0.090 0.000 2.633 131 G HA2 0.275 4.235 3.960 0.000 0.000 0.299 131 G HA3 0.275 4.235 3.960 0.000 0.000 0.299 131 G C 0.131 175.082 174.900 0.085 0.000 1.501 131 G CA -0.556 44.594 45.100 0.083 0.000 0.887 131 G HN 0.354 nan 8.290 nan 0.000 0.561 132 N N -0.053 118.691 118.700 0.073 0.000 2.396 132 N HA -0.058 4.682 4.740 0.000 0.000 0.180 132 N C 0.282 175.830 175.510 0.063 0.000 1.028 132 N CA 0.447 53.538 53.050 0.070 0.000 0.893 132 N CB 0.227 38.748 38.487 0.058 0.000 0.967 132 N HN 0.589 nan 8.380 nan 0.000 0.440 133 D N -0.072 120.362 120.400 0.056 0.000 2.346 133 D HA -0.023 4.617 4.640 0.000 0.000 0.267 133 D C 1.122 177.455 176.300 0.055 0.000 1.320 133 D CA 0.312 54.340 54.000 0.046 0.000 0.951 133 D CB 0.653 41.475 40.800 0.036 0.000 1.079 133 D HN 0.028 nan 8.370 nan 0.000 0.509 134 T N 1.496 116.082 114.554 0.054 0.000 3.054 134 T HA 0.273 4.623 4.350 0.000 0.000 0.259 134 T C 0.645 175.376 174.700 0.052 0.000 1.092 134 T CA 0.468 62.608 62.100 0.067 0.000 1.121 134 T CB 0.038 68.946 68.868 0.068 0.000 0.912 134 T HN 0.362 nan 8.240 nan 0.000 0.489 135 A N 1.814 124.648 122.820 0.023 0.000 2.281 135 A HA 0.779 5.099 4.320 0.000 0.000 0.329 135 A C -2.589 174.961 177.584 -0.057 0.000 1.122 135 A CA -1.790 50.241 52.037 -0.011 0.000 0.850 135 A CB 0.482 19.474 19.000 -0.014 0.000 1.207 135 A HN 0.339 nan 8.150 nan 0.000 0.495 136 P HA 0.271 nan 4.420 nan 0.000 0.272 136 P C -0.795 176.417 177.300 -0.145 0.000 1.230 136 P CA -0.262 62.677 63.100 -0.269 0.000 0.788 136 P CB 0.418 31.774 31.700 -0.572 0.000 0.949 137 R N 2.147 122.582 120.500 -0.107 0.000 2.220 137 R HA 0.171 4.511 4.340 0.000 0.000 0.340 137 R C -0.094 176.191 176.300 -0.025 0.000 1.076 137 R CA -0.355 55.717 56.100 -0.046 0.000 0.920 137 R CB 0.448 30.732 30.300 -0.027 0.000 1.062 137 R HN 0.444 nan 8.270 nan 0.000 0.469 138 E N 3.687 123.878 120.200 -0.015 0.000 2.129 138 E HA 0.149 4.499 4.350 0.000 0.000 0.283 138 E C 0.266 176.893 176.600 0.046 0.000 1.080 138 E CA -0.116 56.291 56.400 0.013 0.000 0.867 138 E CB 1.077 30.775 29.700 -0.004 0.000 1.056 138 E HN 0.345 nan 8.360 nan 0.000 0.404 139 V N 0.065 120.038 119.914 0.098 0.000 3.167 139 V HA 0.663 4.783 4.120 0.000 0.000 0.310 139 V C -0.081 176.128 176.094 0.191 0.000 1.207 139 V CA -1.017 61.354 62.300 0.119 0.000 1.059 139 V CB 2.116 33.997 31.823 0.096 0.000 1.079 139 V HN 0.426 nan 8.190 nan 0.000 0.446 140 T N 1.916 116.588 114.554 0.196 0.000 2.797 140 T HA 0.700 5.050 4.350 0.000 0.000 0.279 140 T C -0.375 174.444 174.700 0.198 0.000 0.991 140 T CA -0.063 62.156 62.100 0.198 0.000 0.979 140 T CB 1.188 70.117 68.868 0.102 0.000 0.943 140 T HN 0.617 nan 8.240 nan 0.000 0.444 141 I N 3.523 124.201 120.570 0.179 0.000 2.312 141 I HA 0.340 4.510 4.170 0.000 0.000 0.290 141 I C -0.740 175.472 176.117 0.158 0.000 1.008 141 I CA -0.737 60.668 61.300 0.175 0.000 1.226 141 I CB 0.599 38.598 38.000 -0.002 0.000 1.371 141 I HN 0.576 nan 8.210 nan 0.000 0.468 142 Y N 4.308 124.748 120.300 0.233 0.000 2.376 142 Y HA 0.739 5.289 4.550 0.000 0.000 0.325 142 Y C 0.838 176.839 175.900 0.168 0.000 1.199 142 Y CA -0.266 57.938 58.100 0.174 0.000 1.206 142 Y CB 1.830 40.345 38.460 0.091 0.000 1.229 142 Y HN 0.579 nan 8.280 nan 0.000 0.480 143 G N 0.387 109.263 108.800 0.128 0.000 2.911 143 G HA2 0.323 4.284 3.960 0.000 0.000 0.299 143 G HA3 0.323 4.284 3.960 0.000 0.000 0.299 143 G C -1.651 173.140 174.900 -0.183 0.000 1.283 143 G CA -0.966 43.944 45.100 -0.317 0.000 0.805 143 G HN 0.400 nan 8.290 nan 0.000 0.548 144 F N 1.281 120.950 119.950 -0.468 0.000 2.623 144 F HA 0.016 4.544 4.527 0.000 0.000 0.381 144 F C 1.501 177.217 175.800 -0.140 0.000 1.081 144 F CA 1.346 59.181 58.000 -0.274 0.000 1.293 144 F CB -0.268 38.566 39.000 -0.277 0.000 1.006 144 F HN 0.712 nan 8.300 nan 0.000 0.578 145 N N 3.548 121.681 118.700 -0.945 0.000 2.716 145 N HA -0.277 4.463 4.740 0.000 0.000 0.250 145 N C -0.981 174.363 175.510 -0.278 0.000 1.033 145 N CA 0.751 53.392 53.050 -0.681 0.000 0.727 145 N CB -1.068 36.953 38.487 -0.776 0.000 0.950 145 N HN 0.684 nan 8.380 nan 0.000 0.541 146 D N -0.756 119.544 120.400 -0.166 0.000 2.803 146 D HA -0.201 4.439 4.640 0.000 0.000 0.233 146 D C -0.131 176.186 176.300 0.028 0.000 1.182 146 D CA 1.088 55.080 54.000 -0.015 0.000 0.726 146 D CB -0.695 40.091 40.800 -0.024 0.000 0.987 146 D HN 0.472 nan 8.370 nan 0.000 0.412 147 L N -0.853 120.389 121.223 0.031 0.000 2.260 147 L HA 0.664 5.004 4.340 0.000 0.000 0.265 147 L C 0.477 177.370 176.870 0.038 0.000 1.015 147 L CA -0.855 54.008 54.840 0.039 0.000 0.826 147 L CB 1.960 44.043 42.059 0.041 0.000 1.373 147 L HN 0.148 nan 8.230 nan 0.000 0.450 148 c N 0.361 118.977 118.600 0.027 0.000 2.779 148 c HA 0.543 5.113 4.570 0.000 0.000 0.314 148 c C -0.003 174.182 174.090 0.157 0.000 1.231 148 c CA -0.729 55.598 56.329 -0.003 0.000 1.652 148 c CB 1.925 44.355 42.510 -0.134 0.000 2.198 148 c HN 0.688 nan 8.230 nan 0.000 0.483 149 M N 2.352 122.090 119.600 0.231 0.000 2.144 149 M HA 0.341 4.821 4.480 0.000 0.000 0.356 149 M C -0.307 176.271 176.300 0.464 0.000 1.217 149 M CA 0.453 55.940 55.300 0.311 0.000 1.087 149 M CB 0.526 33.202 32.600 0.126 0.000 1.609 149 M HN 0.771 nan 8.290 nan 0.000 0.467 150 E N 2.395 122.830 120.200 0.391 0.000 2.248 150 E HA 0.383 4.733 4.350 0.000 0.000 0.267 150 E C -1.223 175.524 176.600 0.246 0.000 0.877 150 E CA -0.649 55.926 56.400 0.292 0.000 0.759 150 E CB 1.621 31.449 29.700 0.213 0.000 1.182 150 E HN 0.692 nan 8.360 nan 0.000 0.418 151 S N 3.184 118.914 115.700 0.050 0.000 2.430 151 S HA 0.321 4.791 4.470 0.000 0.000 0.289 151 S C -0.299 174.288 174.600 -0.021 0.000 1.143 151 S CA -0.830 57.355 58.200 -0.025 0.000 1.067 151 S CB 0.587 63.604 63.200 -0.304 0.000 0.964 151 S HN 0.499 nan 8.310 nan 0.000 0.485 152 N N 2.662 121.362 118.700 0.000 0.000 2.706 152 N HA 0.508 5.248 4.740 0.000 0.000 0.240 152 N C 1.040 176.559 175.510 0.015 0.000 1.039 152 N CA 0.688 53.769 53.050 0.051 0.000 0.888 152 N CB 0.446 39.057 38.487 0.207 0.000 1.128 152 N HN 0.931 nan 8.380 nan 0.000 0.512 153 G N 2.929 111.729 108.800 -0.000 0.000 3.099 153 G HA2 -0.341 3.619 3.960 0.000 0.000 0.331 153 G HA3 -0.341 3.619 3.960 0.000 0.000 0.331 153 G C 0.765 175.654 174.900 -0.018 0.000 1.216 153 G CA 0.376 45.474 45.100 -0.005 0.000 0.977 153 G HN 0.865 nan 8.290 nan 0.000 0.600 154 G N -0.063 108.724 108.800 -0.022 0.000 3.377 154 G HA2 0.555 4.515 3.960 0.000 0.000 0.257 154 G HA3 0.555 4.515 3.960 0.000 0.000 0.257 154 G C 0.319 175.170 174.900 -0.082 0.000 1.038 154 G CA 1.507 46.587 45.100 -0.033 0.000 0.809 154 G HN 0.898 nan 8.290 nan 0.000 0.526 155 S N -1.173 114.442 115.700 -0.142 0.000 2.726 155 S HA 0.763 5.233 4.470 0.000 0.000 0.308 155 S C -1.276 173.057 174.600 -0.446 0.000 1.115 155 S CA -0.546 57.441 58.200 -0.355 0.000 0.965 155 S CB 2.405 65.320 63.200 -0.475 0.000 1.145 155 S HN 0.224 nan 8.310 nan 0.000 0.532 156 V N 2.084 121.553 119.914 -0.742 0.000 2.752 156 V HA 0.691 4.811 4.120 0.000 0.000 0.302 156 V C -2.289 173.434 176.094 -0.619 0.000 1.133 156 V CA -0.409 61.596 62.300 -0.490 0.000 0.919 156 V CB 1.025 32.746 31.823 -0.169 0.000 1.026 156 V HN 0.974 nan 8.190 nan 0.000 0.429 157 W N 4.273 125.640 121.300 0.112 0.000 3.055 157 W HA 0.815 5.476 4.660 0.000 0.000 0.340 157 W C -0.380 176.219 176.519 0.132 0.000 1.180 157 W CA -1.095 56.311 57.345 0.103 0.000 1.077 157 W CB 1.667 31.175 29.460 0.080 0.000 1.479 157 W HN 0.557 nan 8.180 nan 0.000 0.593 158 V N -0.718 119.445 119.914 0.415 0.000 2.384 158 V HA 0.639 4.759 4.120 0.000 0.000 0.287 158 V C -0.571 175.653 176.094 0.217 0.000 1.020 158 V CA -0.794 61.679 62.300 0.288 0.000 0.850 158 V CB 0.897 32.873 31.823 0.256 0.000 0.987 158 V HN 0.700 nan 8.190 nan 0.000 0.436 159 E N 2.140 122.441 120.200 0.169 0.000 2.449 159 E HA 0.542 4.892 4.350 0.000 0.000 0.254 159 E C -0.690 175.948 176.600 0.062 0.000 0.907 159 E CA -1.110 55.351 56.400 0.102 0.000 0.840 159 E CB 1.563 31.326 29.700 0.104 0.000 1.459 159 E HN 0.717 nan 8.360 nan 0.000 0.407 160 T N 0.905 115.481 114.554 0.036 0.000 2.851 160 T HA 0.134 4.484 4.350 0.000 0.000 0.298 160 T C 0.219 174.932 174.700 0.023 0.000 0.977 160 T CA -0.512 61.602 62.100 0.023 0.000 1.126 160 T CB -0.149 68.726 68.868 0.012 0.000 0.916 160 T HN 0.376 nan 8.240 nan 0.000 0.529 161 c N 3.576 122.187 118.600 0.018 0.000 2.703 161 c HA 0.455 5.025 4.570 0.000 0.000 0.411 161 c C 1.379 175.477 174.090 0.014 0.000 1.290 161 c CA -0.460 55.869 56.329 0.000 0.000 2.054 161 c CB -0.788 41.726 42.510 0.006 0.000 2.732 161 c HN 0.803 nan 8.230 nan 0.000 0.650 162 V N 1.080 120.997 119.914 0.006 0.000 4.537 162 V HA 0.572 4.692 4.120 0.000 0.000 0.308 162 V C -0.205 175.897 176.094 0.014 0.000 1.541 162 V CA -0.552 61.756 62.300 0.013 0.000 0.869 162 V CB 1.330 33.157 31.823 0.007 0.000 1.211 162 V HN 0.735 nan 8.190 nan 0.000 0.463 163 S N 0.855 116.560 115.700 0.007 0.000 2.612 163 S HA 0.424 4.894 4.470 0.000 0.000 0.203 163 S C -0.673 173.924 174.600 -0.005 0.000 0.965 163 S CA -0.339 57.865 58.200 0.008 0.000 1.157 163 S CB 0.278 63.488 63.200 0.017 0.000 1.526 163 S HN 0.735 nan 8.310 nan 0.000 0.423 164 Q N 1.396 121.185 119.800 -0.018 0.000 2.284 164 Q HA 0.370 4.710 4.340 0.000 0.000 0.269 164 Q C 0.746 176.713 176.000 -0.056 0.000 1.026 164 Q CA -0.693 55.093 55.803 -0.030 0.000 0.831 164 Q CB 0.872 29.596 28.738 -0.023 0.000 1.322 164 Q HN 0.032 nan 8.270 nan 0.000 0.419 165 Q N 2.524 122.283 119.800 -0.068 0.000 2.346 165 Q HA -0.408 3.932 4.340 0.000 0.000 0.224 165 Q C 0.750 176.646 176.000 -0.174 0.000 1.092 165 Q CA 2.927 58.665 55.803 -0.108 0.000 0.982 165 Q CB -1.358 27.327 28.738 -0.089 0.000 1.085 165 Q HN 0.983 nan 8.270 nan 0.000 0.492 166 N N 0.326 118.932 118.700 -0.158 0.000 2.635 166 N HA -0.121 4.619 4.740 0.000 0.000 0.191 166 N C 0.371 175.736 175.510 -0.240 0.000 1.155 166 N CA 0.971 53.888 53.050 -0.223 0.000 0.927 166 N CB -0.008 38.404 38.487 -0.126 0.000 0.976 166 N HN 0.238 nan 8.380 nan 0.000 0.448 167 D N -0.475 119.821 120.400 -0.173 0.000 2.417 167 D HA 0.152 4.793 4.640 0.000 0.000 0.207 167 D C 0.085 176.333 176.300 -0.086 0.000 1.075 167 D CA -0.024 53.936 54.000 -0.067 0.000 0.851 167 D CB 0.515 41.300 40.800 -0.025 0.000 0.976 167 D HN 0.180 nan 8.370 nan 0.000 0.505 168 R N -0.295 120.051 120.500 -0.257 0.000 2.536 168 R HA 0.565 4.905 4.340 0.000 0.000 0.279 168 R C -0.995 175.005 176.300 -0.500 0.000 1.001 168 R CA -0.519 55.474 56.100 -0.178 0.000 1.027 168 R CB 1.303 31.543 30.300 -0.101 0.000 1.096 168 R HN -0.037 nan 8.270 nan 0.000 0.502 169 W N -0.501 120.791 121.300 -0.014 0.000 3.083 169 W HA 0.549 5.210 4.660 0.000 0.000 0.333 169 W C -0.947 175.558 176.519 -0.023 0.000 1.217 169 W CA -0.694 56.643 57.345 -0.013 0.000 1.170 169 W CB 1.671 31.125 29.460 -0.010 0.000 1.437 169 W HN 0.546 nan 8.180 nan 0.000 0.557 170 A N 2.659 125.622 122.820 0.238 0.000 2.258 170 A HA 0.763 5.083 4.320 0.000 0.000 0.316 170 A C -1.134 176.481 177.584 0.052 0.000 1.279 170 A CA -0.646 51.419 52.037 0.046 0.000 0.876 170 A CB 0.137 19.098 19.000 -0.065 0.000 1.170 170 A HN 0.659 nan 8.150 nan 0.000 0.520 171 L N 3.324 124.553 121.223 0.010 0.000 2.261 171 L HA 0.317 4.657 4.340 0.000 0.000 0.289 171 L C -0.622 176.244 176.870 -0.006 0.000 1.059 171 L CA -0.340 54.542 54.840 0.070 0.000 0.816 171 L CB 0.110 42.226 42.059 0.094 0.000 1.191 171 L HN 0.685 nan 8.230 nan 0.000 0.431 172 Y N 0.866 121.226 120.300 0.101 0.000 2.316 172 Y HA 0.197 4.747 4.550 0.000 0.000 0.324 172 Y C 1.507 177.450 175.900 0.072 0.000 1.267 172 Y CA 0.281 58.426 58.100 0.074 0.000 1.311 172 Y CB 1.645 40.137 38.460 0.055 0.000 1.267 172 Y HN 0.657 nan 8.280 nan 0.000 0.516 173 G N 0.554 109.516 108.800 0.271 0.000 2.408 173 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 173 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 173 G C 1.048 176.021 174.900 0.120 0.000 1.150 173 G CA 1.043 46.249 45.100 0.178 0.000 0.776 173 G HN 0.804 nan 8.290 nan 0.000 0.542 174 D N -0.076 120.367 120.400 0.072 0.000 2.221 174 D HA 0.125 4.765 4.640 0.000 0.000 0.204 174 D C 1.811 178.117 176.300 0.010 0.000 0.982 174 D CA 1.356 55.316 54.000 -0.067 0.000 0.857 174 D CB -0.668 40.036 40.800 -0.160 0.000 0.934 174 D HN 0.676 nan 8.370 nan 0.000 0.475 175 G N -0.771 108.096 108.800 0.111 0.000 2.164 175 G HA2 -0.164 3.797 3.960 0.000 0.000 0.154 175 G HA3 -0.164 3.797 3.960 0.000 0.000 0.154 175 G C 0.130 175.151 174.900 0.201 0.000 1.014 175 G CA 0.083 45.271 45.100 0.147 0.000 0.683 175 G HN 0.597 nan 8.290 nan 0.000 0.500 176 S N -0.225 115.597 115.700 0.204 0.000 2.603 176 S HA 0.741 5.211 4.470 0.000 0.000 0.268 176 S C 0.164 174.931 174.600 0.279 0.000 1.317 176 S CA -0.351 57.989 58.200 0.232 0.000 1.012 176 S CB 2.123 65.401 63.200 0.130 0.000 0.926 176 S HN 0.442 nan 8.310 nan 0.000 0.539 177 I N 2.069 122.771 120.570 0.221 0.000 2.466 177 I HA 0.348 4.518 4.170 0.000 0.000 0.279 177 I C -0.129 176.140 176.117 0.252 0.000 1.033 177 I CA -0.413 60.966 61.300 0.132 0.000 1.123 177 I CB 0.859 38.745 38.000 -0.189 0.000 1.237 177 I HN 0.547 nan 8.210 nan 0.000 0.460 178 R N 6.962 127.702 120.500 0.402 0.000 2.778 178 R HA 0.580 4.921 4.340 0.000 0.000 0.277 178 R C -2.769 173.796 176.300 0.442 0.000 0.977 178 R CA -2.008 54.352 56.100 0.433 0.000 0.950 178 R CB 1.524 32.030 30.300 0.343 0.000 1.165 178 R HN 0.199 nan 8.270 nan 0.000 0.474 179 P HA 0.000 nan 4.420 nan 0.000 0.275 179 P C -0.220 176.975 177.300 -0.175 0.000 1.227 179 P CA -0.027 62.859 63.100 -0.356 0.000 0.781 179 P CB 1.134 32.529 31.700 -0.508 0.000 0.906 180 E N 1.666 121.730 120.200 -0.227 0.000 2.153 180 E HA -0.224 4.126 4.350 0.000 0.000 0.194 180 E C 1.491 178.033 176.600 -0.097 0.000 0.988 180 E CA 1.130 57.461 56.400 -0.116 0.000 0.811 180 E CB 0.108 29.736 29.700 -0.120 0.000 0.746 180 E HN 0.326 nan 8.360 nan 0.000 0.466 181 Q N 0.581 120.297 119.800 -0.140 0.000 1.917 181 Q HA -0.081 4.259 4.340 0.000 0.000 0.205 181 Q C 0.800 176.764 176.000 -0.059 0.000 0.988 181 Q CA 1.185 56.929 55.803 -0.098 0.000 0.851 181 Q CB -0.508 28.159 28.738 -0.120 0.000 0.916 181 Q HN 0.228 nan 8.270 nan 0.000 0.424 182 N N 0.875 119.540 118.700 -0.057 0.000 2.546 182 N HA 0.095 4.835 4.740 0.000 0.000 0.238 182 N C -0.130 175.385 175.510 0.008 0.000 0.984 182 N CA 0.042 53.079 53.050 -0.023 0.000 0.935 182 N CB 0.634 39.106 38.487 -0.024 0.000 1.122 182 N HN 0.113 nan 8.380 nan 0.000 0.510 183 Q N 1.520 121.341 119.800 0.035 0.000 2.320 183 Q HA 0.068 4.408 4.340 0.000 0.000 0.201 183 Q C -0.415 175.629 176.000 0.072 0.000 0.910 183 Q CA 0.267 56.131 55.803 0.101 0.000 0.946 183 Q CB 0.455 29.281 28.738 0.146 0.000 1.062 183 Q HN 0.575 nan 8.270 nan 0.000 0.503 184 D N 0.036 120.452 120.400 0.027 0.000 2.388 184 D HA 0.070 4.710 4.640 0.000 0.000 0.221 184 D C -0.284 176.016 176.300 0.001 0.000 1.133 184 D CA 0.284 54.281 54.000 -0.005 0.000 0.831 184 D CB 0.553 41.344 40.800 -0.014 0.000 0.962 184 D HN 0.107 nan 8.370 nan 0.000 0.502 185 Q N -0.414 119.403 119.800 0.028 0.000 2.351 185 Q HA 0.517 4.857 4.340 0.000 0.000 0.273 185 Q C -0.754 175.294 176.000 0.079 0.000 1.077 185 Q CA -0.454 55.373 55.803 0.040 0.000 0.843 185 Q CB 2.747 31.508 28.738 0.038 0.000 1.367 185 Q HN 0.005 nan 8.270 nan 0.000 0.449 186 c N 1.314 119.963 118.600 0.082 0.000 2.535 186 c HA 0.335 4.905 4.570 0.000 0.000 0.319 186 c C -0.272 173.894 174.090 0.128 0.000 1.171 186 c CA -0.838 55.561 56.329 0.117 0.000 1.394 186 c CB 1.128 43.688 42.510 0.084 0.000 1.990 186 c HN 0.768 nan 8.230 nan 0.000 0.466 187 L N 3.382 124.685 121.223 0.133 0.000 2.628 187 L HA 0.253 4.593 4.340 0.000 0.000 0.274 187 L C 0.516 177.508 176.870 0.204 0.000 1.209 187 L CA 1.775 56.640 54.840 0.042 0.000 0.930 187 L CB 0.234 42.150 42.059 -0.238 0.000 1.183 187 L HN 0.829 nan 8.230 nan 0.000 0.492 188 T N 2.302 116.952 114.554 0.160 0.000 2.909 188 T HA 0.448 4.798 4.350 0.000 0.000 0.299 188 T C -0.512 174.299 174.700 0.185 0.000 1.073 188 T CA -0.542 61.677 62.100 0.197 0.000 0.999 188 T CB 1.620 70.541 68.868 0.087 0.000 1.098 188 T HN 0.566 nan 8.240 nan 0.000 0.477 189 S N 1.436 117.233 115.700 0.161 0.000 2.328 189 S HA 0.441 4.911 4.470 0.000 0.000 0.204 189 S C 1.621 176.229 174.600 0.014 0.000 1.475 189 S CA -0.205 58.059 58.200 0.107 0.000 1.148 189 S CB 0.340 63.618 63.200 0.130 0.000 1.077 189 S HN 0.919 nan 8.310 nan 0.000 0.479 190 G N 3.501 112.310 108.800 0.014 0.000 2.679 190 G HA2 -0.212 3.748 3.960 0.000 0.000 0.222 190 G HA3 -0.212 3.748 3.960 0.000 0.000 0.222 190 G C 0.832 175.722 174.900 -0.016 0.000 1.164 190 G CA 0.720 45.818 45.100 -0.004 0.000 0.769 190 G HN 0.663 nan 8.290 nan 0.000 0.610 191 R N -0.893 119.600 120.500 -0.012 0.000 2.893 191 R HA 0.418 4.758 4.340 0.000 0.000 0.245 191 R C -0.642 175.641 176.300 -0.029 0.000 1.192 191 R CA -0.612 55.476 56.100 -0.019 0.000 1.077 191 R CB 0.571 30.865 30.300 -0.011 0.000 1.253 191 R HN -0.019 nan 8.270 nan 0.000 0.505 192 D N 0.029 120.408 120.400 -0.035 0.000 2.388 192 D HA 0.026 4.666 4.640 0.000 0.000 0.221 192 D C 1.051 177.328 176.300 -0.039 0.000 1.133 192 D CA 0.135 54.107 54.000 -0.046 0.000 0.831 192 D CB 0.390 41.158 40.800 -0.054 0.000 0.962 192 D HN 0.425 nan 8.370 nan 0.000 0.502 193 S N -0.605 115.079 115.700 -0.026 0.000 2.317 193 S HA -0.058 4.412 4.470 0.000 0.000 0.182 193 S C 1.097 175.675 174.600 -0.036 0.000 1.327 193 S CA 0.388 58.573 58.200 -0.026 0.000 2.118 193 S CB -0.126 63.067 63.200 -0.011 0.000 0.645 193 S HN 0.015 nan 8.310 nan 0.000 0.358 194 V N 0.533 120.436 119.914 -0.018 0.000 3.808 194 V HA 0.729 4.849 4.120 0.000 0.000 0.561 194 V C -0.170 175.951 176.094 0.045 0.000 1.783 194 V CA 0.072 62.357 62.300 -0.025 0.000 2.262 194 V CB -0.473 31.307 31.823 -0.071 0.000 1.153 194 V HN 1.099 nan 8.190 nan 0.000 0.614 195 A N -0.903 121.947 122.820 0.051 0.000 2.489 195 A HA 0.902 5.222 4.320 0.000 0.000 0.293 195 A C 0.105 177.721 177.584 0.053 0.000 1.004 195 A CA 0.453 52.534 52.037 0.072 0.000 0.626 195 A CB 0.838 19.882 19.000 0.073 0.000 1.345 195 A HN 1.602 nan 8.150 nan 0.000 0.447 196 G N -0.804 108.026 108.800 0.051 0.000 2.013 196 G HA2 0.471 4.431 3.960 0.000 0.000 0.076 196 G HA3 0.471 4.431 3.960 0.000 0.000 0.076 196 G C -0.124 174.783 174.900 0.011 0.000 1.053 196 G CA 0.323 45.441 45.100 0.031 0.000 1.230 196 G HN 2.295 nan 8.290 nan 0.000 0.431 197 I N 1.642 122.219 120.570 0.011 0.000 8.032 197 I HA -0.208 3.962 4.170 0.000 0.000 0.126 197 I C 0.232 176.304 176.117 -0.076 0.000 1.845 197 I CA 1.003 62.292 61.300 -0.018 0.000 2.048 197 I CB -1.542 36.425 38.000 -0.056 0.000 3.748 197 I HN 0.972 nan 8.210 nan 0.000 0.173 198 N N 6.114 124.784 118.700 -0.050 0.000 3.283 198 N HA 0.892 5.632 4.740 0.000 0.000 0.338 198 N C -0.876 174.615 175.510 -0.032 0.000 1.517 198 N CA -1.242 51.762 53.050 -0.077 0.000 0.733 198 N CB 1.840 40.291 38.487 -0.059 0.000 1.797 198 N HN 0.298 nan 8.380 nan 0.000 0.637 199 I N 1.222 121.778 120.570 -0.025 0.000 2.382 199 I HA 0.409 4.579 4.170 0.000 0.000 0.286 199 I C -1.017 175.107 176.117 0.012 0.000 1.002 199 I CA -0.869 60.441 61.300 0.017 0.000 1.135 199 I CB 1.617 39.633 38.000 0.027 0.000 1.288 199 I HN 0.302 nan 8.210 nan 0.000 0.448 200 V N 3.832 123.760 119.914 0.023 0.000 3.040 200 V HA 0.361 4.481 4.120 0.000 0.000 0.312 200 V C 0.211 176.312 176.094 0.012 0.000 1.115 200 V CA -0.884 61.423 62.300 0.012 0.000 0.998 200 V CB 2.096 33.924 31.823 0.008 0.000 1.042 200 V HN 0.784 nan 8.190 nan 0.000 0.433 201 S N 0.646 116.347 115.700 0.001 0.000 2.558 201 S HA -0.039 4.432 4.470 0.000 0.000 0.287 201 S C 0.998 175.589 174.600 -0.015 0.000 1.321 201 S CA 0.054 58.250 58.200 -0.007 0.000 1.048 201 S CB 0.189 63.381 63.200 -0.014 0.000 0.844 201 S HN 0.866 nan 8.310 nan 0.000 0.512 202 c N 3.510 122.094 118.600 -0.027 0.000 2.696 202 c HA 0.136 4.707 4.570 0.000 0.000 0.264 202 c C 2.768 176.821 174.090 -0.062 0.000 1.288 202 c CA 0.186 56.486 56.329 -0.047 0.000 1.717 202 c CB -2.083 40.382 42.510 -0.075 0.000 1.893 202 c HN 1.018 nan 8.230 nan 0.000 0.577 203 S N 1.735 117.404 115.700 -0.052 0.000 2.462 203 S HA -0.100 4.370 4.470 0.000 0.000 0.243 203 S C 1.683 176.252 174.600 -0.050 0.000 1.003 203 S CA 1.797 59.966 58.200 -0.053 0.000 0.970 203 S CB -0.575 62.601 63.200 -0.040 0.000 0.762 203 S HN 0.650 nan 8.310 nan 0.000 0.510 204 G N 0.291 109.063 108.800 -0.046 0.000 2.744 204 G HA2 0.396 4.356 3.960 0.000 0.000 0.211 204 G HA3 0.396 4.356 3.960 0.000 0.000 0.211 204 G C 1.125 175.992 174.900 -0.055 0.000 1.146 204 G CA 0.067 45.141 45.100 -0.044 0.000 0.787 204 G HN 1.295 nan 8.290 nan 0.000 0.534 205 G N 0.966 109.727 108.800 -0.066 0.000 2.402 205 G HA2 -0.244 3.716 3.960 0.000 0.000 0.300 205 G HA3 -0.244 3.716 3.960 0.000 0.000 0.300 205 G C 0.704 175.557 174.900 -0.077 0.000 0.987 205 G CA 0.796 45.847 45.100 -0.082 0.000 0.881 205 G HN 1.384 nan 8.290 nan 0.000 0.512 206 S N -0.855 114.805 115.700 -0.066 0.000 2.568 206 S HA 0.426 4.896 4.470 0.000 0.000 0.282 206 S C 1.739 176.283 174.600 -0.093 0.000 1.338 206 S CA 0.710 58.870 58.200 -0.067 0.000 1.045 206 S CB 1.665 64.833 63.200 -0.054 0.000 0.873 206 S HN 1.493 nan 8.310 nan 0.000 0.516 207 S N 2.742 118.389 115.700 -0.089 0.000 2.413 207 S HA -0.128 4.342 4.470 0.000 0.000 0.237 207 S C 1.636 176.108 174.600 -0.214 0.000 1.044 207 S CA 1.438 59.571 58.200 -0.112 0.000 1.024 207 S CB -1.360 61.800 63.200 -0.067 0.000 0.829 207 S HN 1.159 nan 8.310 nan 0.000 0.475 208 G N -0.269 108.413 108.800 -0.196 0.000 3.279 208 G HA2 0.249 4.209 3.960 0.000 0.000 0.230 208 G HA3 0.249 4.209 3.960 0.000 0.000 0.230 208 G C 0.860 175.591 174.900 -0.281 0.000 1.230 208 G CA -0.165 44.770 45.100 -0.274 0.000 0.891 208 G HN 0.680 nan 8.290 nan 0.000 0.518 209 Q N -1.046 118.588 119.800 -0.277 0.000 2.157 209 Q HA 0.180 4.520 4.340 0.000 0.000 0.235 209 Q C 0.813 176.698 176.000 -0.191 0.000 0.803 209 Q CA -0.364 55.367 55.803 -0.121 0.000 0.967 209 Q CB 1.261 29.975 28.738 -0.041 0.000 1.150 209 Q HN 0.296 nan 8.270 nan 0.000 0.482 210 R N 0.350 120.602 120.500 -0.413 0.000 2.294 210 R HA 0.365 4.705 4.340 0.000 0.000 0.319 210 R C -1.698 174.270 176.300 -0.553 0.000 0.984 210 R CA -0.175 55.753 56.100 -0.286 0.000 0.861 210 R CB 0.707 30.899 30.300 -0.179 0.000 1.104 210 R HN -0.088 nan 8.270 nan 0.000 0.451 211 W N 3.470 124.717 121.300 -0.088 0.000 2.902 211 W HA 0.523 5.183 4.660 0.000 0.000 0.346 211 W C -0.669 175.772 176.519 -0.130 0.000 1.139 211 W CA -0.698 56.556 57.345 -0.152 0.000 1.139 211 W CB 1.669 30.979 29.460 -0.251 0.000 1.439 211 W HN 0.306 nan 8.180 nan 0.000 0.558 212 V N -1.108 118.865 119.914 0.098 0.000 3.001 212 V HA 0.657 4.777 4.120 0.000 0.000 0.314 212 V C -1.466 174.579 176.094 -0.082 0.000 1.099 212 V CA -1.420 60.914 62.300 0.056 0.000 0.989 212 V CB 1.991 33.852 31.823 0.063 0.000 1.040 212 V HN 0.401 nan 8.190 nan 0.000 0.434 213 F N 1.744 121.738 119.950 0.072 0.000 2.427 213 F HA 0.676 5.203 4.527 0.000 0.000 0.346 213 F C 0.965 176.800 175.800 0.058 0.000 1.120 213 F CA -0.098 57.935 58.000 0.055 0.000 1.033 213 F CB 2.055 41.083 39.000 0.046 0.000 1.126 213 F HN 0.861 nan 8.300 nan 0.000 0.462 214 T N -0.477 114.203 114.554 0.210 0.000 2.922 214 T HA 0.172 4.522 4.350 0.000 0.000 0.285 214 T C 0.882 175.678 174.700 0.160 0.000 1.005 214 T CA -0.759 61.430 62.100 0.148 0.000 1.061 214 T CB 1.146 70.075 68.868 0.102 0.000 1.007 214 T HN 0.561 nan 8.240 nan 0.000 0.502 215 N N 0.422 119.190 118.700 0.113 0.000 2.513 215 N HA -0.109 4.631 4.740 0.000 0.000 0.187 215 N C 1.239 176.803 175.510 0.089 0.000 1.056 215 N CA 0.789 53.895 53.050 0.092 0.000 0.907 215 N CB -0.119 38.407 38.487 0.065 0.000 0.954 215 N HN 0.692 nan 8.380 nan 0.000 0.445 216 E N -1.285 118.972 120.200 0.096 0.000 2.463 216 E HA 0.285 4.635 4.350 0.000 0.000 0.193 216 E C 0.869 177.537 176.600 0.113 0.000 1.041 216 E CA 0.387 56.838 56.400 0.086 0.000 0.879 216 E CB -0.014 29.728 29.700 0.070 0.000 0.997 216 E HN 0.326 nan 8.360 nan 0.000 0.478 217 G N -0.357 108.538 108.800 0.158 0.000 2.157 217 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 217 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 217 G C 0.474 175.549 174.900 0.292 0.000 0.979 217 G CA 0.109 45.341 45.100 0.220 0.000 0.650 217 G HN 0.508 nan 8.290 nan 0.000 0.529 218 A N -0.386 122.566 122.820 0.221 0.000 2.271 218 A HA 0.817 5.137 4.320 0.000 0.000 0.288 218 A C 0.215 177.840 177.584 0.069 0.000 1.094 218 A CA -0.245 51.917 52.037 0.207 0.000 0.828 218 A CB 0.628 19.707 19.000 0.130 0.000 1.091 218 A HN 0.764 nan 8.150 nan 0.000 0.493 219 I N 1.508 122.016 120.570 -0.103 0.000 2.411 219 I HA 0.279 4.449 4.170 0.000 0.000 0.284 219 I C -0.908 175.116 176.117 -0.156 0.000 1.012 219 I CA 0.016 61.064 61.300 -0.420 0.000 1.119 219 I CB 1.111 38.593 38.000 -0.863 0.000 1.261 219 I HN 0.446 nan 8.210 nan 0.000 0.448 220 L N 5.586 126.800 121.223 -0.014 0.000 2.325 220 L HA 0.408 4.748 4.340 0.000 0.000 0.278 220 L C 0.023 177.037 176.870 0.240 0.000 1.023 220 L CA -0.641 54.270 54.840 0.119 0.000 0.811 220 L CB 2.011 44.086 42.059 0.027 0.000 1.249 220 L HN 0.558 nan 8.230 nan 0.000 0.431 221 N N 1.504 120.277 118.700 0.122 0.000 2.458 221 N HA 0.076 4.816 4.740 0.000 0.000 0.270 221 N C 0.753 176.074 175.510 -0.316 0.000 1.102 221 N CA -0.506 52.260 53.050 -0.474 0.000 0.967 221 N CB 0.966 39.025 38.487 -0.713 0.000 1.078 221 N HN 0.541 nan 8.380 nan 0.000 0.471 222 L N 4.989 126.002 121.223 -0.349 0.000 1.994 222 L HA -0.093 4.247 4.340 0.000 0.000 0.208 222 L C 2.199 178.833 176.870 -0.394 0.000 1.071 222 L CA 1.895 56.565 54.840 -0.284 0.000 0.745 222 L CB -0.927 41.004 42.059 -0.213 0.000 0.892 222 L HN 0.744 nan 8.230 nan 0.000 0.431 223 K N -0.314 119.859 120.400 -0.378 0.000 2.032 223 K HA -0.220 4.100 4.320 0.000 0.000 0.209 223 K C 1.771 178.187 176.600 -0.308 0.000 1.048 223 K CA 2.135 58.183 56.287 -0.398 0.000 0.927 223 K CB -0.258 32.162 32.500 -0.133 0.000 0.712 223 K HN 0.779 nan 8.250 nan 0.000 0.441 224 N N -1.967 116.596 118.700 -0.228 0.000 2.387 224 N HA 0.008 4.748 4.740 0.000 0.000 0.176 224 N C 1.008 176.433 175.510 -0.141 0.000 1.022 224 N CA 0.702 53.656 53.050 -0.159 0.000 0.883 224 N CB 0.430 38.843 38.487 -0.124 0.000 1.019 224 N HN 0.304 nan 8.380 nan 0.000 0.435 225 G N 0.450 109.165 108.800 -0.142 0.000 2.134 225 G HA2 -0.149 3.812 3.960 0.000 0.000 0.209 225 G HA3 -0.149 3.812 3.960 0.000 0.000 0.209 225 G C -0.459 174.412 174.900 -0.048 0.000 0.993 225 G CA -0.109 44.932 45.100 -0.098 0.000 0.669 225 G HN 0.156 nan 8.290 nan 0.000 0.519 226 L N 0.456 121.659 121.223 -0.034 0.000 2.352 226 L HA 0.932 5.272 4.340 0.000 0.000 0.269 226 L C 0.742 177.660 176.870 0.079 0.000 1.034 226 L CA -0.124 54.724 54.840 0.013 0.000 0.806 226 L CB 1.535 43.593 42.059 -0.001 0.000 1.244 226 L HN 0.478 nan 8.230 nan 0.000 0.447 227 A N 1.675 124.558 122.820 0.106 0.000 2.313 227 A HA 0.806 5.126 4.320 0.000 0.000 0.323 227 A C -0.432 177.217 177.584 0.110 0.000 1.133 227 A CA -0.730 51.376 52.037 0.114 0.000 0.847 227 A CB 0.888 19.955 19.000 0.112 0.000 1.308 227 A HN 0.651 nan 8.150 nan 0.000 0.475 228 M N 2.259 121.860 119.600 0.003 0.000 2.143 228 M HA 0.184 4.665 4.480 0.000 0.000 0.348 228 M C -0.699 175.725 176.300 0.207 0.000 1.375 228 M CA 0.134 55.396 55.300 -0.063 0.000 1.124 228 M CB 0.131 32.417 32.600 -0.522 0.000 1.669 228 M HN 0.763 nan 8.290 nan 0.000 0.469 229 D N 2.916 123.424 120.400 0.180 0.000 2.350 229 D HA 0.567 5.207 4.640 0.000 0.000 0.238 229 D C -1.472 174.899 176.300 0.119 0.000 0.989 229 D CA -0.495 53.585 54.000 0.134 0.000 0.921 229 D CB 2.593 43.424 40.800 0.053 0.000 1.297 229 D HN 0.283 nan 8.370 nan 0.000 0.490 230 V N 2.442 122.358 119.914 0.004 0.000 2.547 230 V HA 0.476 4.596 4.120 0.000 0.000 0.299 230 V C 1.460 177.530 176.094 -0.040 0.000 1.040 230 V CA -0.218 62.096 62.300 0.023 0.000 0.913 230 V CB 1.016 32.825 31.823 -0.024 0.000 0.992 230 V HN 0.826 nan 8.190 nan 0.000 0.449 231 A N 3.917 126.760 122.820 0.038 0.000 1.836 231 A HA -0.042 4.278 4.320 0.000 0.000 0.215 231 A C 0.815 178.394 177.584 -0.009 0.000 1.214 231 A CA 2.262 54.315 52.037 0.027 0.000 0.636 231 A CB -0.415 18.639 19.000 0.090 0.000 0.847 231 A HN 0.955 nan 8.150 nan 0.000 0.451 232 N N -4.182 114.540 118.700 0.037 0.000 5.771 232 N HA 0.188 4.928 4.740 0.000 0.000 0.175 232 N C -3.336 172.216 175.510 0.070 0.000 1.046 232 N CA -0.560 52.519 53.050 0.049 0.000 0.863 232 N CB 0.193 38.687 38.487 0.012 0.000 1.603 232 N HN -0.064 nan 8.380 nan 0.000 0.613 233 P HA 0.102 nan 4.420 nan 0.000 0.259 233 P C 0.751 178.064 177.300 0.021 0.000 1.163 233 P CA 1.908 65.039 63.100 0.051 0.000 0.760 233 P CB 0.111 31.841 31.700 0.051 0.000 0.762 234 G N 1.887 110.686 108.800 -0.002 0.000 2.313 234 G HA2 -0.226 3.735 3.960 0.000 0.000 0.215 234 G HA3 -0.226 3.735 3.960 0.000 0.000 0.215 234 G C 0.381 175.260 174.900 -0.036 0.000 1.023 234 G CA -0.045 45.042 45.100 -0.020 0.000 0.626 234 G HN 0.418 nan 8.290 nan 0.000 0.503 235 L N 0.085 121.302 121.223 -0.010 0.000 3.076 235 L HA 0.593 4.933 4.340 0.000 0.000 0.173 235 L C 2.149 179.032 176.870 0.022 0.000 1.343 235 L CA 2.183 57.021 54.840 -0.002 0.000 0.894 235 L CB -1.672 40.414 42.059 0.046 0.000 1.372 235 L HN 1.593 nan 8.230 nan 0.000 0.565 236 G N 1.793 110.655 108.800 0.104 0.000 2.341 236 G HA2 -0.227 3.733 3.960 0.000 0.000 0.278 236 G HA3 -0.227 3.733 3.960 0.000 0.000 0.278 236 G C -0.014 175.103 174.900 0.362 0.000 1.111 236 G CA 0.076 45.285 45.100 0.180 0.000 0.982 236 G HN 0.440 nan 8.290 nan 0.000 0.502 237 Q N -1.020 118.985 119.800 0.342 0.000 2.248 237 Q HA 0.753 5.093 4.340 0.000 0.000 0.263 237 Q C 0.498 176.620 176.000 0.203 0.000 1.007 237 Q CA -0.898 55.137 55.803 0.387 0.000 0.877 237 Q CB 1.849 30.791 28.738 0.340 0.000 1.315 237 Q HN 0.445 nan 8.270 nan 0.000 0.454 238 I N 1.930 122.564 120.570 0.107 0.000 2.359 238 I HA 0.432 4.602 4.170 0.000 0.000 0.294 238 I C -0.381 175.759 176.117 0.039 0.000 0.987 238 I CA -0.460 60.879 61.300 0.066 0.000 1.225 238 I CB 0.778 38.759 38.000 -0.031 0.000 1.366 238 I HN 0.377 nan 8.210 nan 0.000 0.466 239 I N 5.960 126.570 120.570 0.066 0.000 2.828 239 I HA 0.433 4.603 4.170 0.000 0.000 0.302 239 I C -0.386 175.798 176.117 0.111 0.000 1.101 239 I CA -0.861 60.490 61.300 0.086 0.000 1.031 239 I CB 2.784 40.851 38.000 0.113 0.000 1.231 239 I HN 0.367 nan 8.210 nan 0.000 0.427 240 I N 4.053 124.696 120.570 0.123 0.000 2.395 240 I HA 0.251 4.421 4.170 0.000 0.000 0.289 240 I C -1.069 175.158 176.117 0.183 0.000 1.023 240 I CA -0.092 61.292 61.300 0.140 0.000 1.350 240 I CB 0.701 38.767 38.000 0.109 0.000 1.409 240 I HN 0.436 nan 8.210 nan 0.000 0.507 241 Y N 7.947 128.267 120.300 0.034 0.000 2.571 241 Y HA 0.395 4.945 4.550 0.000 0.000 0.341 241 Y C -2.466 173.444 175.900 0.016 0.000 1.076 241 Y CA -2.013 56.099 58.100 0.020 0.000 1.029 241 Y CB 2.517 40.986 38.460 0.015 0.000 1.308 241 Y HN 0.347 nan 8.280 nan 0.000 0.461 242 P HA 0.058 nan 4.420 nan 0.000 0.265 242 P C -0.870 176.503 177.300 0.122 0.000 1.187 242 P CA 0.208 63.276 63.100 -0.054 0.000 0.766 242 P CB 0.559 32.151 31.700 -0.179 0.000 0.820 243 A N 3.025 125.887 122.820 0.070 0.000 2.566 243 A HA 0.102 4.422 4.320 0.000 0.000 0.245 243 A C 1.375 179.013 177.584 0.091 0.000 1.056 243 A CA 0.821 52.907 52.037 0.081 0.000 0.757 243 A CB -0.642 18.386 19.000 0.046 0.000 0.979 243 A HN 0.642 nan 8.150 nan 0.000 0.508 244 T N 0.997 115.607 114.554 0.093 0.000 3.010 244 T HA 0.415 4.765 4.350 0.000 0.000 0.252 244 T C 1.352 176.076 174.700 0.040 0.000 0.963 244 T CA 1.399 63.544 62.100 0.074 0.000 0.952 244 T CB -0.305 68.612 68.868 0.082 0.000 1.182 244 T HN 2.313 nan 8.240 nan 0.000 0.495 245 G N 2.142 110.965 108.800 0.038 0.000 2.179 245 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 245 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 245 G C 0.180 175.086 174.900 0.010 0.000 0.977 245 G CA 0.351 45.469 45.100 0.029 0.000 0.641 245 G HN 0.505 nan 8.290 nan 0.000 0.533 246 K N 0.226 120.618 120.400 -0.014 0.000 2.149 246 K HA 0.307 4.627 4.320 0.000 0.000 0.245 246 K C -1.332 175.234 176.600 -0.056 0.000 1.024 246 K CA -1.161 55.100 56.287 -0.044 0.000 0.899 246 K CB 0.525 32.968 32.500 -0.095 0.000 1.038 246 K HN -0.041 nan 8.250 nan 0.000 0.496 247 P HA -0.085 nan 4.420 nan 0.000 0.226 247 P C 0.440 177.678 177.300 -0.104 0.000 1.153 247 P CA 0.929 64.047 63.100 0.030 0.000 0.777 247 P CB 0.079 31.912 31.700 0.222 0.000 0.794 248 N N -0.600 117.803 118.700 -0.496 0.000 2.421 248 N HA -0.065 4.675 4.740 0.000 0.000 0.201 248 N C 1.039 176.329 175.510 -0.367 0.000 1.198 248 N CA 0.468 53.026 53.050 -0.819 0.000 0.838 248 N CB -0.310 37.505 38.487 -1.120 0.000 1.011 248 N HN 0.275 nan 8.380 nan 0.000 0.463 249 Q N -0.681 119.000 119.800 -0.199 0.000 2.140 249 Q HA 0.345 4.685 4.340 0.000 0.000 0.227 249 Q C -0.153 175.900 176.000 0.089 0.000 0.798 249 Q CA -0.152 55.679 55.803 0.047 0.000 0.987 249 Q CB 0.841 29.624 28.738 0.074 0.000 1.161 249 Q HN 0.302 nan 8.270 nan 0.000 0.480 250 M N 0.418 119.902 119.600 -0.193 0.000 2.367 250 M HA 0.329 4.809 4.480 0.000 0.000 0.339 250 M C -1.304 174.788 176.300 -0.348 0.000 1.177 250 M CA 0.036 55.307 55.300 -0.049 0.000 1.068 250 M CB 0.908 33.497 32.600 -0.017 0.000 1.602 250 M HN -0.028 nan 8.290 nan 0.000 0.457 251 W N 2.220 123.584 121.300 0.106 0.000 3.003 251 W HA 0.710 5.370 4.660 0.000 0.000 0.362 251 W C -1.713 174.902 176.519 0.159 0.000 1.213 251 W CA -0.588 56.837 57.345 0.134 0.000 1.157 251 W CB 1.003 30.531 29.460 0.112 0.000 1.493 251 W HN 0.396 nan 8.180 nan 0.000 0.589 252 L N 3.196 124.678 121.223 0.432 0.000 2.661 252 L HA 0.450 4.790 4.340 0.000 0.000 0.263 252 L C -2.730 174.283 176.870 0.237 0.000 0.956 252 L CA -1.622 53.370 54.840 0.253 0.000 0.918 252 L CB 1.924 44.068 42.059 0.141 0.000 1.280 252 L HN 0.036 nan 8.230 nan 0.000 0.416 253 P HA 0.202 nan 4.420 nan 0.000 0.273 253 P C -0.858 176.468 177.300 0.043 0.000 1.428 253 P CA -0.003 63.116 63.100 0.031 0.000 0.995 253 P CB 0.984 32.530 31.700 -0.257 0.000 1.286 254 V N 7.298 127.306 119.914 0.158 0.000 2.370 254 V HA 0.274 4.394 4.120 0.000 0.000 0.279 254 V C -1.435 174.734 176.094 0.124 0.000 1.029 254 V CA -1.957 60.412 62.300 0.116 0.000 0.870 254 V CB 1.358 33.253 31.823 0.119 0.000 0.984 254 V HN 0.451 nan 8.190 nan 0.000 0.451 255 P HA 0.000 nan 4.420 nan 0.000 0.216 255 P CA 0.000 63.134 63.100 0.056 0.000 0.800 255 P CB 0.000 31.716 31.700 0.026 0.000 0.726