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 3g2d_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVLKIISWNV NGLRAVHRKG FLKWFMEEKP DILCLQEIKA APEQLPRKLR DATA SEQUENCE HVEGYRSFFT PAERKGYSGV AMYTKVPPSS LREGFGVERF DTEGRIQIAD DATA SEQUENCE FDDFLLYNIY FPNGKMSEER LKYKLEFYDA FLEDVNRERD SGRNVIICGN DATA SEQUENCE FNTAHREIDL ARPKENSNVS GFLPVERAWI DKFIENGYVD TFRMFNSDPG DATA SEQUENCE QYTWWSYRTR ARERNVGWRL DYFFVNEEFK GKVKRSWILS DVMGSDHCPI DATA SEQUENCE GLEIEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.029 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.022 19.000 0.036 0.000 0.831 3 V N 1.257 121.181 119.914 0.016 0.000 2.585 3 V HA 0.545 4.661 4.120 -0.007 0.000 0.296 3 V C 0.384 176.502 176.094 0.039 0.000 1.035 3 V CA -0.452 61.858 62.300 0.016 0.000 1.084 3 V CB 0.975 32.795 31.823 -0.005 0.000 0.953 3 V HN 0.836 nan 8.190 nan 0.000 0.483 4 L N 4.836 126.089 121.223 0.051 0.000 2.287 4 L HA 0.578 4.914 4.340 -0.007 0.000 0.287 4 L C -0.077 176.835 176.870 0.070 0.000 1.022 4 L CA -0.321 54.562 54.840 0.072 0.000 0.814 4 L CB 1.327 43.447 42.059 0.102 0.000 1.217 4 L HN 1.022 nan 8.230 nan 0.000 0.420 5 K N 5.627 126.087 120.400 0.099 0.000 2.265 5 K HA 0.641 4.957 4.320 -0.007 0.000 0.267 5 K C -1.162 175.521 176.600 0.138 0.000 0.994 5 K CA -0.423 55.945 56.287 0.135 0.000 0.860 5 K CB 1.108 33.715 32.500 0.179 0.000 1.099 5 K HN 0.578 nan 8.250 nan 0.000 0.448 6 I N 5.111 125.734 120.570 0.088 0.000 2.509 6 I HA 0.418 4.584 4.170 -0.007 0.000 0.293 6 I C -0.585 175.638 176.117 0.177 0.000 1.020 6 I CA -1.073 60.325 61.300 0.163 0.000 1.088 6 I CB 1.695 39.821 38.000 0.209 0.000 1.267 6 I HN 0.433 nan 8.210 nan 0.000 0.430 7 I N 3.388 124.141 120.570 0.305 0.000 2.569 7 I HA 0.397 4.562 4.170 -0.007 0.000 0.296 7 I C -0.207 176.153 176.117 0.406 0.000 1.028 7 I CA -0.451 61.041 61.300 0.319 0.000 1.082 7 I CB 1.907 40.083 38.000 0.293 0.000 1.264 7 I HN 0.493 nan 8.210 nan 0.000 0.429 8 S N 5.549 121.466 115.700 0.362 0.000 2.502 8 S HA 0.668 5.134 4.470 -0.007 0.000 0.304 8 S C -1.964 172.801 174.600 0.275 0.000 1.097 8 S CA -0.345 57.981 58.200 0.209 0.000 1.045 8 S CB 1.059 64.198 63.200 -0.101 0.000 1.019 8 S HN 0.497 nan 8.310 nan 0.000 0.481 9 W N 5.042 126.359 121.300 0.029 0.000 3.036 9 W HA 0.400 5.056 4.660 -0.006 0.000 0.337 9 W C -1.200 175.268 176.519 -0.086 0.000 1.055 9 W CA -1.307 56.033 57.345 -0.008 0.000 1.248 9 W CB 0.448 29.917 29.460 0.015 0.000 1.335 9 W HN 0.723 nan 8.180 nan 0.000 0.446 10 N N 3.619 122.383 118.700 0.106 0.000 2.421 10 N HA 0.163 4.899 4.740 -0.007 0.000 0.260 10 N C 1.188 176.448 175.510 -0.417 0.000 1.173 10 N CA 0.201 53.066 53.050 -0.308 0.000 0.960 10 N CB 0.977 39.051 38.487 -0.688 0.000 1.273 10 N HN 0.295 nan 8.380 nan 0.000 0.497 11 V N 0.861 120.374 119.914 -0.668 0.000 2.809 11 V HA 0.010 4.126 4.120 -0.007 0.000 0.256 11 V C 0.857 176.702 176.094 -0.415 0.000 1.080 11 V CA 0.317 62.098 62.300 -0.865 0.000 1.102 11 V CB -0.891 30.377 31.823 -0.925 0.000 0.705 11 V HN 0.852 nan 8.190 nan 0.000 0.475 12 N N 1.812 120.322 118.700 -0.316 0.000 2.642 12 N HA -0.096 4.639 4.740 -0.007 0.000 0.269 12 N C 0.338 175.764 175.510 -0.140 0.000 1.073 12 N CA 1.551 54.497 53.050 -0.173 0.000 0.748 12 N CB -1.502 36.993 38.487 0.014 0.000 0.894 12 N HN 1.963 nan 8.380 nan 0.000 0.548 13 G N 0.463 109.146 108.800 -0.196 0.000 3.055 13 G HA2 -0.134 3.822 3.960 -0.007 0.000 0.654 13 G HA3 -0.134 3.822 3.960 -0.007 0.000 0.654 13 G C 0.607 175.380 174.900 -0.211 0.000 1.134 13 G CA -0.008 44.998 45.100 -0.157 0.000 1.049 13 G HN 0.624 nan 8.290 nan 0.000 0.458 14 L N 2.838 123.922 121.223 -0.232 0.000 2.109 14 L HA 0.187 4.523 4.340 -0.007 0.000 0.207 14 L C 2.749 179.504 176.870 -0.192 0.000 1.086 14 L CA 2.294 56.954 54.840 -0.300 0.000 0.760 14 L CB -0.501 41.392 42.059 -0.277 0.000 0.910 14 L HN 0.646 nan 8.230 nan 0.000 0.437 15 R N -0.097 120.338 120.500 -0.108 0.000 2.096 15 R HA -0.192 4.144 4.340 -0.007 0.000 0.240 15 R C 2.258 178.565 176.300 0.012 0.000 1.139 15 R CA 1.571 57.660 56.100 -0.019 0.000 0.952 15 R CB -0.955 29.332 30.300 -0.021 0.000 0.854 15 R HN 0.532 nan 8.270 nan 0.000 0.436 16 A N 0.719 123.518 122.820 -0.036 0.000 1.865 16 A HA -0.157 4.159 4.320 -0.007 0.000 0.217 16 A C 2.360 179.938 177.584 -0.009 0.000 1.191 16 A CA 1.693 53.716 52.037 -0.022 0.000 0.623 16 A CB -0.858 18.122 19.000 -0.034 0.000 0.826 16 A HN 0.201 nan 8.150 nan 0.000 0.444 17 V N -0.389 119.484 119.914 -0.068 0.000 2.594 17 V HA -0.229 3.887 4.120 -0.007 0.000 0.253 17 V C 2.403 178.575 176.094 0.131 0.000 1.069 17 V CA 2.678 64.953 62.300 -0.043 0.000 1.082 17 V CB -0.846 30.795 31.823 -0.302 0.000 0.680 17 V HN 0.861 nan 8.190 nan 0.000 0.469 18 H N 0.932 120.007 119.070 0.008 0.000 2.389 18 H HA -0.087 4.465 4.556 -0.007 0.000 0.299 18 H C 2.300 177.708 175.328 0.134 0.000 1.081 18 H CA 1.896 58.029 56.048 0.141 0.000 1.345 18 H CB -0.101 29.707 29.762 0.077 0.000 1.393 18 H HN 0.370 nan 8.280 nan 0.000 0.520 19 R N 0.175 120.652 120.500 -0.039 0.000 2.293 19 R HA -0.026 4.310 4.340 -0.007 0.000 0.219 19 R C 0.771 177.061 176.300 -0.016 0.000 1.091 19 R CA 1.156 57.208 56.100 -0.080 0.000 1.004 19 R CB 0.089 30.372 30.300 -0.029 0.000 0.865 19 R HN 0.323 nan 8.270 nan 0.000 0.469 20 K N -0.342 120.090 120.400 0.053 0.000 2.699 20 K HA 0.189 4.505 4.320 -0.007 0.000 0.210 20 K C 0.263 176.955 176.600 0.153 0.000 1.076 20 K CA 0.259 56.601 56.287 0.091 0.000 1.109 20 K CB 1.465 34.026 32.500 0.101 0.000 0.862 20 K HN 0.230 nan 8.250 nan 0.000 0.470 21 G N 1.329 110.223 108.800 0.156 0.000 2.132 21 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.234 21 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.234 21 G C 0.511 175.617 174.900 0.343 0.000 0.989 21 G CA 0.155 45.377 45.100 0.204 0.000 0.676 21 G HN 0.463 nan 8.290 nan 0.000 0.522 22 F N 0.578 120.698 119.950 0.283 0.000 2.087 22 F HA -0.075 4.448 4.527 -0.006 0.000 0.299 22 F C 2.334 178.439 175.800 0.509 0.000 1.100 22 F CA 2.477 60.731 58.000 0.423 0.000 1.226 22 F CB -0.263 38.919 39.000 0.304 0.000 0.983 22 F HN 0.231 nan 8.300 nan 0.000 0.479 23 L N 0.157 121.531 121.223 0.251 0.000 2.109 23 L HA -0.182 4.154 4.340 -0.007 0.000 0.207 23 L C 2.637 179.520 176.870 0.023 0.000 1.086 23 L CA 1.593 56.464 54.840 0.051 0.000 0.760 23 L CB -0.733 41.471 42.059 0.241 0.000 0.910 23 L HN 0.166 nan 8.230 nan 0.000 0.437 24 K N -0.233 120.235 120.400 0.113 0.000 2.026 24 K HA -0.269 4.047 4.320 -0.007 0.000 0.208 24 K C 2.138 178.797 176.600 0.098 0.000 1.048 24 K CA 1.929 58.269 56.287 0.088 0.000 0.929 24 K CB -0.330 32.238 32.500 0.113 0.000 0.713 24 K HN 0.291 nan 8.250 nan 0.000 0.439 25 W N 0.964 122.272 121.300 0.014 0.000 2.354 25 W HA -0.231 4.425 4.660 -0.007 0.000 0.315 25 W C 1.743 178.280 176.519 0.031 0.000 1.206 25 W CA 1.712 59.074 57.345 0.028 0.000 1.290 25 W CB -0.734 28.768 29.460 0.071 0.000 1.152 25 W HN 0.125 nan 8.180 nan 0.000 0.489 26 F N 0.731 120.415 119.950 -0.443 0.000 2.087 26 F HA -0.410 4.113 4.527 -0.007 0.000 0.299 26 F C 2.389 177.854 175.800 -0.558 0.000 1.100 26 F CA 2.028 59.561 58.000 -0.779 0.000 1.226 26 F CB -0.404 38.092 39.000 -0.840 0.000 0.983 26 F HN -0.110 nan 8.300 nan 0.000 0.479 27 M N 0.280 119.703 119.600 -0.294 0.000 2.149 27 M HA -0.231 4.245 4.480 -0.007 0.000 0.261 27 M C 2.036 178.227 176.300 -0.183 0.000 1.064 27 M CA 2.222 57.362 55.300 -0.266 0.000 1.102 27 M CB -0.357 32.137 32.600 -0.176 0.000 1.369 27 M HN 0.348 nan 8.290 nan 0.000 0.408 28 E N -1.052 119.034 120.200 -0.190 0.000 2.250 28 E HA -0.149 4.197 4.350 -0.007 0.000 0.192 28 E C 1.619 178.110 176.600 -0.181 0.000 0.986 28 E CA 0.684 56.999 56.400 -0.142 0.000 0.849 28 E CB -0.228 29.425 29.700 -0.079 0.000 0.797 28 E HN 0.322 nan 8.360 nan 0.000 0.482 29 E N 2.020 122.001 120.200 -0.365 0.000 2.072 29 E HA -0.096 4.250 4.350 -0.007 0.000 0.190 29 E C 0.131 176.654 176.600 -0.128 0.000 0.982 29 E CA 0.898 57.095 56.400 -0.338 0.000 0.803 29 E CB -0.130 29.086 29.700 -0.808 0.000 0.755 29 E HN 0.160 nan 8.360 nan 0.000 0.453 30 K N 0.318 120.670 120.400 -0.081 0.000 3.150 30 K HA -0.134 4.182 4.320 -0.007 0.000 0.267 30 K C -2.395 174.299 176.600 0.157 0.000 1.028 30 K CA 0.527 56.852 56.287 0.064 0.000 0.753 30 K CB -1.419 31.092 32.500 0.018 0.000 1.288 30 K HN 0.345 nan 8.250 nan 0.000 0.473 31 P HA 0.042 nan 4.420 nan 0.000 0.274 31 P C 0.132 177.646 177.300 0.356 0.000 1.231 31 P CA -0.071 63.176 63.100 0.245 0.000 0.790 31 P CB 0.638 32.467 31.700 0.215 0.000 0.951 32 D N 0.764 121.317 120.400 0.254 0.000 2.224 32 D HA 0.024 4.659 4.640 -0.007 0.000 0.205 32 D C 0.671 177.169 176.300 0.330 0.000 0.965 32 D CA 1.408 55.545 54.000 0.228 0.000 0.852 32 D CB 0.335 41.212 40.800 0.127 0.000 0.947 32 D HN 0.383 nan 8.370 nan 0.000 0.494 33 I N 0.972 121.740 120.570 0.331 0.000 2.607 33 I HA 0.250 4.416 4.170 -0.007 0.000 0.290 33 I C -0.930 175.392 176.117 0.341 0.000 1.129 33 I CA -0.534 60.984 61.300 0.363 0.000 1.042 33 I CB 3.182 41.341 38.000 0.267 0.000 1.242 33 I HN -0.218 nan 8.210 nan 0.000 0.421 34 L N 5.656 127.081 121.223 0.337 0.000 2.325 34 L HA 0.576 4.912 4.340 -0.007 0.000 0.281 34 L C -1.151 175.883 176.870 0.274 0.000 1.004 34 L CA -0.398 54.580 54.840 0.229 0.000 0.823 34 L CB 1.406 43.418 42.059 -0.078 0.000 1.236 34 L HN 0.709 nan 8.230 nan 0.000 0.415 35 C N 5.547 125.001 119.300 0.257 0.000 2.329 35 C HA 0.611 5.067 4.460 -0.007 0.000 0.329 35 C C 0.102 175.180 174.990 0.147 0.000 1.275 35 C CA -0.785 58.346 59.018 0.189 0.000 1.726 35 C CB 0.774 28.622 27.740 0.180 0.000 2.291 35 C HN 0.591 nan 8.230 nan 0.000 0.514 36 L N 3.026 124.287 121.223 0.064 0.000 2.354 36 L HA 0.643 4.979 4.340 -0.007 0.000 0.269 36 L C -0.605 176.194 176.870 -0.118 0.000 1.005 36 L CA -0.475 54.352 54.840 -0.022 0.000 0.819 36 L CB 1.569 43.598 42.059 -0.051 0.000 1.311 36 L HN 0.617 nan 8.230 nan 0.000 0.423 37 Q N 0.319 119.984 119.800 -0.225 0.000 2.433 37 Q HA 0.377 4.713 4.340 -0.007 0.000 0.279 37 Q C -0.900 174.760 176.000 -0.566 0.000 1.105 37 Q CA -0.894 54.689 55.803 -0.366 0.000 0.815 37 Q CB 1.930 30.449 28.738 -0.365 0.000 1.403 37 Q HN 0.514 nan 8.270 nan 0.000 0.435 38 E N 1.203 120.936 120.200 -0.777 0.000 2.230 38 E HA -0.237 4.109 4.350 -0.007 0.000 0.206 38 E C 0.042 176.390 176.600 -0.420 0.000 1.309 38 E CA -0.276 55.675 56.400 -0.747 0.000 0.697 38 E CB -0.336 28.793 29.700 -0.952 0.000 1.146 38 E HN 0.582 nan 8.360 nan 0.000 0.363 39 I N 0.762 121.152 120.570 -0.299 0.000 2.315 39 I HA -0.158 4.008 4.170 -0.007 0.000 0.248 39 I C 1.461 177.476 176.117 -0.170 0.000 1.117 39 I CA 1.613 62.788 61.300 -0.209 0.000 1.404 39 I CB -0.745 37.190 38.000 -0.109 0.000 1.071 39 I HN 0.436 nan 8.210 nan 0.000 0.419 40 K N 0.563 120.874 120.400 -0.149 0.000 3.125 40 K HA -0.139 4.177 4.320 -0.007 0.000 0.268 40 K C -0.236 176.323 176.600 -0.069 0.000 1.078 40 K CA 0.470 56.699 56.287 -0.097 0.000 0.775 40 K CB -1.526 30.917 32.500 -0.096 0.000 1.253 40 K HN 0.492 nan 8.250 nan 0.000 0.486 41 A N -0.452 122.327 122.820 -0.068 0.000 2.547 41 A HA 0.703 5.019 4.320 -0.007 0.000 0.298 41 A C -0.738 176.796 177.584 -0.082 0.000 1.062 41 A CA -0.164 51.825 52.037 -0.079 0.000 0.748 41 A CB 1.280 20.215 19.000 -0.110 0.000 1.288 41 A HN 0.403 nan 8.150 nan 0.000 0.396 42 A N 3.682 126.453 122.820 -0.083 0.000 2.322 42 A HA 0.757 5.073 4.320 -0.007 0.000 0.269 42 A C -1.125 176.342 177.584 -0.194 0.000 1.094 42 A CA -1.372 50.606 52.037 -0.099 0.000 0.807 42 A CB -0.002 18.959 19.000 -0.066 0.000 1.047 42 A HN 0.565 nan 8.150 nan 0.000 0.487 43 P HA -0.237 nan 4.420 nan 0.000 0.216 43 P C 1.073 178.178 177.300 -0.325 0.000 1.150 43 P CA 1.676 64.471 63.100 -0.508 0.000 0.843 43 P CB 0.022 31.409 31.700 -0.522 0.000 0.787 44 E N 0.883 120.968 120.200 -0.192 0.000 2.265 44 E HA -0.216 4.130 4.350 -0.007 0.000 0.196 44 E C 1.575 178.107 176.600 -0.113 0.000 0.996 44 E CA 1.123 57.447 56.400 -0.127 0.000 0.832 44 E CB -0.927 28.725 29.700 -0.080 0.000 0.756 44 E HN 0.401 nan 8.360 nan 0.000 0.491 45 Q N 0.372 120.096 119.800 -0.125 0.000 2.444 45 Q HA 0.216 4.552 4.340 -0.007 0.000 0.206 45 Q C 0.434 176.369 176.000 -0.108 0.000 0.948 45 Q CA 0.006 55.751 55.803 -0.097 0.000 0.946 45 Q CB 0.265 28.953 28.738 -0.084 0.000 1.027 45 Q HN 0.272 nan 8.270 nan 0.000 0.513 46 L N 1.685 122.810 121.223 -0.162 0.000 2.375 46 L HA 0.316 4.652 4.340 -0.007 0.000 0.271 46 L C -2.068 174.733 176.870 -0.116 0.000 1.107 46 L CA -2.291 52.448 54.840 -0.167 0.000 0.806 46 L CB 0.366 42.258 42.059 -0.277 0.000 1.146 46 L HN -0.159 nan 8.230 nan 0.000 0.447 47 P HA -0.018 nan 4.420 nan 0.000 0.265 47 P C 0.063 177.325 177.300 -0.064 0.000 1.187 47 P CA -0.053 63.020 63.100 -0.045 0.000 0.766 47 P CB 0.419 32.095 31.700 -0.039 0.000 0.820 48 R N 2.263 122.768 120.500 0.008 0.000 2.237 48 R HA -0.082 4.254 4.340 -0.007 0.000 0.219 48 R C 1.446 177.816 176.300 0.116 0.000 1.080 48 R CA 1.024 57.162 56.100 0.063 0.000 0.995 48 R CB -0.367 30.024 30.300 0.152 0.000 0.875 48 R HN 0.142 nan 8.270 nan 0.000 0.462 49 K N 1.261 121.706 120.400 0.075 0.000 2.211 49 K HA 0.053 4.369 4.320 -0.007 0.000 0.203 49 K C 1.671 178.314 176.600 0.073 0.000 1.050 49 K CA 0.996 57.341 56.287 0.097 0.000 0.945 49 K CB 0.007 32.574 32.500 0.111 0.000 0.732 49 K HN 0.254 nan 8.250 nan 0.000 0.451 50 L N -0.748 120.464 121.223 -0.017 0.000 2.341 50 L HA 0.073 4.409 4.340 -0.007 0.000 0.214 50 L C 2.206 179.230 176.870 0.258 0.000 1.115 50 L CA 0.503 55.404 54.840 0.101 0.000 0.820 50 L CB -0.058 41.977 42.059 -0.039 0.000 0.944 50 L HN 0.054 nan 8.230 nan 0.000 0.452 51 R N -0.927 119.583 120.500 0.018 0.000 2.300 51 R HA 0.063 4.399 4.340 -0.007 0.000 0.199 51 R C -0.160 175.935 176.300 -0.342 0.000 0.920 51 R CA 0.254 56.268 56.100 -0.142 0.000 1.046 51 R CB 0.411 30.442 30.300 -0.448 0.000 0.984 51 R HN 0.347 nan 8.270 nan 0.000 0.493 52 H N -0.167 119.025 119.070 0.205 0.000 2.490 52 H HA 0.191 4.743 4.556 -0.007 0.000 0.230 52 H C -0.946 174.479 175.328 0.161 0.000 1.417 52 H CA -0.411 55.733 56.048 0.160 0.000 1.449 52 H CB 0.679 30.498 29.762 0.095 0.000 1.649 52 H HN -0.160 nan 8.280 nan 0.000 0.519 53 V N 1.423 121.510 119.914 0.289 0.000 2.567 53 V HA 0.031 4.147 4.120 -0.007 0.000 0.289 53 V C 0.855 177.069 176.094 0.200 0.000 1.049 53 V CA -0.624 61.789 62.300 0.188 0.000 0.969 53 V CB 2.036 33.907 31.823 0.081 0.000 0.995 53 V HN 0.456 nan 8.190 nan 0.000 0.471 54 E N 3.163 123.429 120.200 0.110 0.000 2.220 54 E HA 0.420 4.766 4.350 -0.007 0.000 0.272 54 E C 0.915 177.571 176.600 0.093 0.000 1.099 54 E CA 0.972 57.424 56.400 0.087 0.000 0.907 54 E CB -0.014 29.702 29.700 0.026 0.000 1.022 54 E HN 0.956 nan 8.360 nan 0.000 0.428 55 G N 3.601 112.428 108.800 0.045 0.000 2.159 55 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.227 55 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.227 55 G C -0.522 174.222 174.900 -0.260 0.000 0.986 55 G CA 0.067 45.091 45.100 -0.126 0.000 0.651 55 G HN 0.435 nan 8.290 nan 0.000 0.523 56 Y N 0.431 120.786 120.300 0.091 0.000 2.425 56 Y HA 0.703 5.249 4.550 -0.007 0.000 0.344 56 Y C 0.635 176.629 175.900 0.157 0.000 0.969 56 Y CA -1.266 56.943 58.100 0.181 0.000 1.052 56 Y CB 1.206 39.847 38.460 0.301 0.000 1.215 56 Y HN -0.003 nan 8.280 nan 0.000 0.451 57 R N 1.578 122.241 120.500 0.273 0.000 2.490 57 R HA 0.427 4.763 4.340 -0.007 0.000 0.280 57 R C -0.249 175.992 176.300 -0.098 0.000 1.077 57 R CA -0.326 55.786 56.100 0.020 0.000 1.065 57 R CB 1.155 31.469 30.300 0.023 0.000 1.003 57 R HN 0.770 nan 8.270 nan 0.000 0.470 58 S N 1.860 117.269 115.700 -0.485 0.000 2.513 58 S HA 0.788 5.254 4.470 -0.007 0.000 0.299 58 S C -0.868 173.087 174.600 -1.075 0.000 1.087 58 S CA -0.788 57.010 58.200 -0.671 0.000 1.012 58 S CB 1.134 64.100 63.200 -0.391 0.000 1.044 58 S HN 0.375 nan 8.310 nan 0.000 0.485 59 F N 1.203 120.741 119.950 -0.687 0.000 2.581 59 F HA 0.671 5.194 4.527 -0.007 0.000 0.311 59 F C -1.059 174.249 175.800 -0.819 0.000 1.113 59 F CA -0.975 56.732 58.000 -0.489 0.000 0.935 59 F CB 1.617 40.465 39.000 -0.254 0.000 1.232 59 F HN 0.548 nan 8.300 nan 0.000 0.445 60 F N 0.400 120.359 119.950 0.016 0.000 2.529 60 F HA 0.616 5.139 4.527 -0.007 0.000 0.320 60 F C -0.103 175.686 175.800 -0.019 0.000 1.118 60 F CA -0.872 57.101 58.000 -0.046 0.000 0.915 60 F CB 2.539 41.488 39.000 -0.085 0.000 1.161 60 F HN 0.256 nan 8.300 nan 0.000 0.445 61 T N 4.193 118.813 114.554 0.111 0.000 3.150 61 T HA 0.295 4.641 4.350 -0.007 0.000 0.383 61 T C -2.738 171.988 174.700 0.044 0.000 1.313 61 T CA -1.319 60.812 62.100 0.053 0.000 1.235 61 T CB 0.690 69.554 68.868 -0.007 0.000 1.088 61 T HN 0.182 nan 8.240 nan 0.000 0.556 62 P HA 0.474 nan 4.420 nan 0.000 0.274 62 P C -0.290 177.031 177.300 0.034 0.000 1.246 62 P CA -0.487 62.632 63.100 0.032 0.000 0.795 62 P CB 0.800 32.511 31.700 0.017 0.000 1.006 63 A N 1.406 124.257 122.820 0.052 0.000 2.313 63 A HA 0.130 4.446 4.320 -0.007 0.000 0.261 63 A C 1.433 179.052 177.584 0.059 0.000 1.090 63 A CA -0.213 51.877 52.037 0.088 0.000 0.807 63 A CB -0.260 18.859 19.000 0.198 0.000 1.055 63 A HN 0.601 nan 8.150 nan 0.000 0.492 64 E N -0.198 120.029 120.200 0.046 0.000 2.072 64 E HA -0.098 4.248 4.350 -0.007 0.000 0.190 64 E C 0.942 177.543 176.600 0.002 0.000 0.982 64 E CA 0.549 56.955 56.400 0.011 0.000 0.803 64 E CB 0.025 29.720 29.700 -0.008 0.000 0.755 64 E HN 0.580 nan 8.360 nan 0.000 0.453 65 R N 2.529 123.031 120.500 0.003 0.000 2.347 65 R HA -0.003 4.333 4.340 -0.007 0.000 0.304 65 R C -0.284 176.046 176.300 0.051 0.000 1.072 65 R CA -0.455 55.630 56.100 -0.025 0.000 0.980 65 R CB 0.460 30.661 30.300 -0.165 0.000 0.986 65 R HN -0.188 nan 8.270 nan 0.000 0.448 66 K N 3.405 123.817 120.400 0.020 0.000 2.270 66 K HA 0.184 4.500 4.320 -0.007 0.000 0.276 66 K C 0.590 177.222 176.600 0.054 0.000 1.023 66 K CA 0.244 56.547 56.287 0.026 0.000 0.955 66 K CB 0.879 33.378 32.500 -0.002 0.000 0.975 66 K HN 0.796 nan 8.250 nan 0.000 0.471 67 G N 1.124 109.949 108.800 0.043 0.000 2.203 67 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.263 67 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.263 67 G C -0.648 174.313 174.900 0.101 0.000 1.012 67 G CA 1.032 46.157 45.100 0.042 0.000 0.749 67 G HN 0.770 nan 8.290 nan 0.000 0.512 68 Y N -0.008 120.274 120.300 -0.030 0.000 2.391 68 Y HA 0.547 5.094 4.550 -0.005 0.000 0.341 68 Y C 0.801 176.702 175.900 0.002 0.000 0.965 68 Y CA 0.486 58.577 58.100 -0.015 0.000 1.067 68 Y CB 1.773 40.220 38.460 -0.022 0.000 1.199 68 Y HN 1.029 nan 8.280 nan 0.000 0.450 69 S N 3.496 118.862 115.700 -0.556 0.000 3.938 69 S HA -0.086 4.380 4.470 -0.007 0.000 0.624 69 S C 0.262 174.762 174.600 -0.168 0.000 2.186 69 S CA 2.198 60.188 58.200 -0.350 0.000 4.144 69 S CB -1.884 61.088 63.200 -0.380 0.000 0.230 69 S HN 2.762 nan 8.310 nan 0.000 0.755 70 G N -0.521 108.246 108.800 -0.056 0.000 2.728 70 G HA2 0.322 4.278 3.960 -0.007 0.000 0.686 70 G HA3 0.322 4.278 3.960 -0.007 0.000 0.686 70 G C -0.192 174.656 174.900 -0.087 0.000 1.337 70 G CA -0.025 45.050 45.100 -0.043 0.000 0.861 70 G HN 2.081 nan 8.290 nan 0.000 0.597 71 V N -0.621 119.262 119.914 -0.052 0.000 3.126 71 V HA 1.102 5.218 4.120 -0.007 0.000 0.314 71 V C 0.465 176.525 176.094 -0.055 0.000 1.138 71 V CA -0.143 62.112 62.300 -0.076 0.000 1.034 71 V CB 1.602 33.384 31.823 -0.069 0.000 1.075 71 V HN 2.837 nan 8.190 nan 0.000 0.442 72 A N 2.684 125.447 122.820 -0.096 0.000 2.606 72 A HA 0.928 5.244 4.320 -0.007 0.000 0.293 72 A C -1.023 176.445 177.584 -0.193 0.000 1.082 72 A CA -0.571 51.333 52.037 -0.223 0.000 0.685 72 A CB 2.199 21.024 19.000 -0.292 0.000 1.284 72 A HN 1.492 nan 8.150 nan 0.000 0.408 73 M N 1.021 120.441 119.600 -0.299 0.000 2.378 73 M HA 0.680 5.156 4.480 -0.007 0.000 0.289 73 M C -2.344 173.877 176.300 -0.133 0.000 1.136 73 M CA -0.376 54.895 55.300 -0.049 0.000 0.917 73 M CB 1.800 34.469 32.600 0.115 0.000 1.669 73 M HN 0.732 nan 8.290 nan 0.000 0.461 74 Y N 1.370 121.786 120.300 0.192 0.000 2.376 74 Y HA 0.663 5.209 4.550 -0.007 0.000 0.340 74 Y C -0.117 176.084 175.900 0.501 0.000 0.965 74 Y CA -0.542 57.730 58.100 0.286 0.000 1.078 74 Y CB 2.455 41.031 38.460 0.192 0.000 1.193 74 Y HN 0.604 nan 8.280 nan 0.000 0.452 75 T N 2.801 117.810 114.554 0.758 0.000 3.071 75 T HA 0.262 4.608 4.350 -0.007 0.000 0.311 75 T C 0.431 175.402 174.700 0.452 0.000 1.042 75 T CA -0.724 61.766 62.100 0.649 0.000 1.028 75 T CB 0.909 70.148 68.868 0.619 0.000 1.068 75 T HN 0.770 nan 8.240 nan 0.000 0.451 76 K N 2.094 122.610 120.400 0.194 0.000 2.020 76 K HA 0.003 4.319 4.320 -0.007 0.000 0.212 76 K C 0.612 177.256 176.600 0.073 0.000 1.050 76 K CA 1.239 57.471 56.287 -0.091 0.000 0.929 76 K CB 0.014 32.389 32.500 -0.208 0.000 0.714 76 K HN 0.417 nan 8.250 nan 0.000 0.443 77 V N 3.905 123.909 119.914 0.150 0.000 2.406 77 V HA 0.140 4.256 4.120 -0.007 0.000 0.272 77 V C -2.154 174.147 176.094 0.345 0.000 1.043 77 V CA -1.972 60.444 62.300 0.194 0.000 0.915 77 V CB 1.045 32.961 31.823 0.156 0.000 0.988 77 V HN 0.173 nan 8.190 nan 0.000 0.466 78 P HA 0.279 nan 4.420 nan 0.000 0.272 78 P C -2.654 174.782 177.300 0.226 0.000 1.223 78 P CA -1.446 61.855 63.100 0.335 0.000 0.784 78 P CB 0.282 32.130 31.700 0.247 0.000 0.923 79 P HA 0.089 nan 4.420 nan 0.000 0.276 79 P C 0.756 177.912 177.300 -0.240 0.000 1.244 79 P CA -0.290 62.530 63.100 -0.467 0.000 0.801 79 P CB 0.569 31.689 31.700 -0.968 0.000 1.006 80 S N -0.313 115.242 115.700 -0.241 0.000 2.489 80 S HA 0.061 4.527 4.470 -0.007 0.000 0.228 80 S C 0.843 175.350 174.600 -0.154 0.000 0.995 80 S CA 0.354 58.471 58.200 -0.137 0.000 0.934 80 S CB -0.639 62.501 63.200 -0.100 0.000 0.771 80 S HN 0.735 nan 8.310 nan 0.000 0.522 81 S N 0.177 115.730 115.700 -0.245 0.000 2.615 81 S HA 0.707 5.173 4.470 -0.007 0.000 0.269 81 S C -1.619 172.781 174.600 -0.332 0.000 1.161 81 S CA -0.953 57.112 58.200 -0.226 0.000 0.817 81 S CB 1.732 64.833 63.200 -0.163 0.000 1.131 81 S HN 0.268 nan 8.310 nan 0.000 0.467 82 L N 1.197 122.248 121.223 -0.287 0.000 2.476 82 L HA 0.576 4.912 4.340 -0.007 0.000 0.269 82 L C -1.083 175.651 176.870 -0.227 0.000 0.965 82 L CA -0.245 54.392 54.840 -0.338 0.000 0.845 82 L CB 1.878 43.663 42.059 -0.458 0.000 1.259 82 L HN 0.950 nan 8.230 nan 0.000 0.403 83 R N 3.114 123.481 120.500 -0.222 0.000 2.540 83 R HA 0.413 4.749 4.340 -0.007 0.000 0.287 83 R C -0.343 175.850 176.300 -0.179 0.000 0.980 83 R CA -0.439 55.558 56.100 -0.171 0.000 0.966 83 R CB 1.585 31.791 30.300 -0.157 0.000 1.106 83 R HN 0.588 nan 8.270 nan 0.000 0.480 84 E N 0.415 120.527 120.200 -0.148 0.000 2.869 84 E HA 0.252 4.598 4.350 -0.007 0.000 0.207 84 E C -0.183 176.306 176.600 -0.185 0.000 0.986 84 E CA -0.453 55.856 56.400 -0.152 0.000 1.131 84 E CB 1.629 31.270 29.700 -0.098 0.000 1.098 84 E HN 0.799 nan 8.360 nan 0.000 0.459 85 G N -0.507 108.153 108.800 -0.234 0.000 2.466 85 G HA2 0.225 4.181 3.960 -0.007 0.000 0.291 85 G HA3 0.225 4.181 3.960 -0.007 0.000 0.291 85 G C -0.681 174.088 174.900 -0.219 0.000 1.460 85 G CA -0.861 44.067 45.100 -0.286 0.000 0.791 85 G HN 0.140 nan 8.290 nan 0.000 0.505 86 F N 0.628 120.556 119.950 -0.038 0.000 2.727 86 F HA 0.360 4.882 4.527 -0.007 0.000 0.302 86 F C 1.950 177.740 175.800 -0.017 0.000 1.097 86 F CA 0.378 58.353 58.000 -0.042 0.000 1.330 86 F CB 1.042 39.991 39.000 -0.086 0.000 1.084 86 F HN 0.998 nan 8.300 nan 0.000 0.578 87 G N 1.254 110.128 108.800 0.124 0.000 2.142 87 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.225 87 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.225 87 G C -0.512 174.434 174.900 0.077 0.000 1.015 87 G CA -0.103 45.042 45.100 0.075 0.000 0.716 87 G HN 0.148 nan 8.290 nan 0.000 0.508 88 V N 0.203 120.179 119.914 0.104 0.000 2.482 88 V HA 0.392 4.508 4.120 -0.007 0.000 0.295 88 V C 1.279 177.361 176.094 -0.020 0.000 1.026 88 V CA 0.131 62.461 62.300 0.051 0.000 0.856 88 V CB 1.594 33.497 31.823 0.134 0.000 1.001 88 V HN 0.461 nan 8.190 nan 0.000 0.424 89 E N 5.310 125.473 120.200 -0.061 0.000 2.048 89 E HA -0.276 4.070 4.350 -0.007 0.000 0.202 89 E C 2.111 178.672 176.600 -0.064 0.000 1.021 89 E CA 2.475 58.842 56.400 -0.055 0.000 0.825 89 E CB 0.052 29.719 29.700 -0.056 0.000 0.756 89 E HN 0.761 nan 8.360 nan 0.000 0.454 90 R N -0.498 119.906 120.500 -0.161 0.000 2.200 90 R HA -0.139 4.197 4.340 -0.007 0.000 0.234 90 R C 1.835 178.178 176.300 0.071 0.000 1.127 90 R CA 1.754 57.782 56.100 -0.121 0.000 0.989 90 R CB -0.571 29.598 30.300 -0.219 0.000 0.869 90 R HN 0.276 nan 8.270 nan 0.000 0.459 91 F N 0.604 120.663 119.950 0.181 0.000 2.746 91 F HA 0.158 4.682 4.527 -0.005 0.000 0.297 91 F C 1.048 176.900 175.800 0.086 0.000 1.113 91 F CA -0.376 57.742 58.000 0.196 0.000 1.367 91 F CB 0.410 39.403 39.000 -0.013 0.000 1.111 91 F HN -0.035 nan 8.300 nan 0.000 0.590 92 D N -0.786 119.704 120.400 0.149 0.000 2.360 92 D HA -0.020 4.616 4.640 -0.007 0.000 0.210 92 D C 1.946 178.267 176.300 0.034 0.000 1.047 92 D CA 0.909 54.924 54.000 0.025 0.000 0.854 92 D CB -0.169 40.620 40.800 -0.019 0.000 0.936 92 D HN 0.188 nan 8.370 nan 0.000 0.514 93 T N -2.511 112.086 114.554 0.071 0.000 3.086 93 T HA 0.175 4.521 4.350 -0.007 0.000 0.250 93 T C 1.163 175.904 174.700 0.069 0.000 1.074 93 T CA -0.024 62.103 62.100 0.045 0.000 0.988 93 T CB 0.218 69.098 68.868 0.019 0.000 0.988 93 T HN -0.009 nan 8.240 nan 0.000 0.530 94 E N 0.803 121.070 120.200 0.112 0.000 2.501 94 E HA 0.340 4.686 4.350 -0.007 0.000 0.201 94 E C 1.071 177.735 176.600 0.106 0.000 1.016 94 E CA -0.197 56.290 56.400 0.146 0.000 0.920 94 E CB 0.297 30.115 29.700 0.197 0.000 1.023 94 E HN 0.606 nan 8.360 nan 0.000 0.474 95 G N 2.422 111.258 108.800 0.059 0.000 2.221 95 G HA2 -0.342 3.614 3.960 -0.007 0.000 0.265 95 G HA3 -0.342 3.614 3.960 -0.007 0.000 0.265 95 G C 0.764 175.670 174.900 0.011 0.000 1.041 95 G CA 0.420 45.536 45.100 0.028 0.000 0.807 95 G HN 0.263 nan 8.290 nan 0.000 0.502 96 R N -1.119 119.378 120.500 -0.006 0.000 2.265 96 R HA 0.374 4.710 4.340 -0.007 0.000 0.194 96 R C 0.696 176.939 176.300 -0.095 0.000 0.931 96 R CA 0.513 56.580 56.100 -0.055 0.000 1.032 96 R CB 0.607 30.831 30.300 -0.127 0.000 0.980 96 R HN 0.498 nan 8.270 nan 0.000 0.497 97 I N 0.952 121.446 120.570 -0.127 0.000 2.499 97 I HA 0.232 4.398 4.170 -0.007 0.000 0.288 97 I C -0.852 175.162 176.117 -0.172 0.000 1.048 97 I CA -0.522 60.650 61.300 -0.212 0.000 1.062 97 I CB 2.216 39.934 38.000 -0.469 0.000 1.238 97 I HN -0.157 nan 8.210 nan 0.000 0.426 98 Q N 6.587 126.302 119.800 -0.141 0.000 2.304 98 Q HA 0.651 4.987 4.340 -0.007 0.000 0.270 98 Q C -1.271 174.624 176.000 -0.175 0.000 1.035 98 Q CA -0.600 55.112 55.803 -0.151 0.000 0.781 98 Q CB 3.334 32.004 28.738 -0.113 0.000 1.261 98 Q HN 0.557 nan 8.270 nan 0.000 0.444 99 I N 2.025 122.437 120.570 -0.264 0.000 2.448 99 I HA 0.529 4.695 4.170 -0.007 0.000 0.281 99 I C -0.593 175.324 176.117 -0.333 0.000 1.027 99 I CA -0.582 60.486 61.300 -0.386 0.000 1.111 99 I CB 1.646 39.294 38.000 -0.586 0.000 1.236 99 I HN 0.517 nan 8.210 nan 0.000 0.452 100 A N 4.118 126.767 122.820 -0.284 0.000 2.317 100 A HA 0.529 4.845 4.320 -0.007 0.000 0.327 100 A C -0.767 176.495 177.584 -0.537 0.000 1.178 100 A CA -0.467 51.292 52.037 -0.462 0.000 0.817 100 A CB 0.959 19.646 19.000 -0.522 0.000 1.189 100 A HN 0.617 nan 8.150 nan 0.000 0.489 101 D N 2.418 122.443 120.400 -0.624 0.000 2.412 101 D HA 0.504 5.140 4.640 -0.007 0.000 0.224 101 D C -0.788 175.116 176.300 -0.660 0.000 1.093 101 D CA 0.102 53.812 54.000 -0.482 0.000 0.850 101 D CB -0.001 40.627 40.800 -0.286 0.000 1.046 101 D HN 0.266 nan 8.370 nan 0.000 0.507 102 F N 1.256 121.008 119.950 -0.331 0.000 2.410 102 F HA 0.236 4.759 4.527 -0.007 0.000 0.324 102 F C 1.880 177.488 175.800 -0.321 0.000 1.093 102 F CA -0.912 56.851 58.000 -0.394 0.000 1.028 102 F CB 0.720 39.284 39.000 -0.727 0.000 1.309 102 F HN 0.153 nan 8.300 nan 0.000 0.499 103 D N 0.055 120.438 120.400 -0.029 0.000 2.088 103 D HA -0.168 4.468 4.640 -0.007 0.000 0.191 103 D C 1.482 177.772 176.300 -0.016 0.000 0.992 103 D CA 1.740 55.732 54.000 -0.014 0.000 0.831 103 D CB -0.330 40.490 40.800 0.034 0.000 0.973 103 D HN 0.463 nan 8.370 nan 0.000 0.447 104 D N -0.536 119.869 120.400 0.007 0.000 2.312 104 D HA 0.015 4.651 4.640 -0.007 0.000 0.211 104 D C 0.532 176.927 176.300 0.159 0.000 0.964 104 D CA 0.485 54.571 54.000 0.144 0.000 0.877 104 D CB 0.336 41.340 40.800 0.339 0.000 0.924 104 D HN 0.320 nan 8.370 nan 0.000 0.515 105 F N -1.668 118.321 119.950 0.064 0.000 2.713 105 F HA 0.449 4.971 4.527 -0.007 0.000 0.311 105 F C -1.707 174.179 175.800 0.144 0.000 1.141 105 F CA -1.435 56.560 58.000 -0.008 0.000 0.939 105 F CB 0.811 39.726 39.000 -0.142 0.000 1.325 105 F HN -0.413 nan 8.300 nan 0.000 0.453 106 L N 2.678 124.109 121.223 0.347 0.000 2.307 106 L HA 0.574 4.910 4.340 -0.007 0.000 0.282 106 L C -0.964 176.284 176.870 0.630 0.000 1.051 106 L CA -1.067 53.965 54.840 0.319 0.000 0.804 106 L CB 1.658 43.863 42.059 0.243 0.000 1.197 106 L HN 0.653 nan 8.230 nan 0.000 0.431 107 L N 3.739 125.306 121.223 0.573 0.000 2.280 107 L HA 0.403 4.739 4.340 -0.007 0.000 0.287 107 L C -1.066 176.049 176.870 0.409 0.000 1.023 107 L CA -0.002 55.230 54.840 0.653 0.000 0.819 107 L CB 0.598 43.144 42.059 0.811 0.000 1.212 107 L HN 0.227 nan 8.230 nan 0.000 0.420 108 Y N 3.944 124.446 120.300 0.336 0.000 2.383 108 Y HA 0.346 4.892 4.550 -0.007 0.000 0.344 108 Y C 0.383 176.397 175.900 0.189 0.000 0.986 108 Y CA -0.375 57.877 58.100 0.253 0.000 1.175 108 Y CB 0.567 39.230 38.460 0.339 0.000 1.152 108 Y HN 0.628 nan 8.280 nan 0.000 0.511 109 N N 4.698 123.518 118.700 0.200 0.000 2.501 109 N HA 0.348 5.084 4.740 -0.007 0.000 0.245 109 N C -1.632 173.883 175.510 0.008 0.000 0.974 109 N CA -0.241 52.875 53.050 0.110 0.000 0.941 109 N CB 0.257 38.794 38.487 0.083 0.000 1.122 109 N HN 0.395 nan 8.380 nan 0.000 0.507 110 I N 3.033 123.564 120.570 -0.066 0.000 2.545 110 I HA 0.216 4.382 4.170 -0.007 0.000 0.292 110 I C -0.965 174.986 176.117 -0.278 0.000 1.040 110 I CA -0.848 60.278 61.300 -0.290 0.000 1.068 110 I CB 1.255 38.818 38.000 -0.728 0.000 1.251 110 I HN 0.460 nan 8.210 nan 0.000 0.424 111 Y N 6.930 126.967 120.300 -0.438 0.000 2.700 111 Y HA 0.468 5.014 4.550 -0.006 0.000 0.333 111 Y C -0.737 174.810 175.900 -0.588 0.000 1.036 111 Y CA -1.638 56.221 58.100 -0.401 0.000 1.287 111 Y CB 0.131 38.399 38.460 -0.320 0.000 1.132 111 Y HN 0.289 nan 8.280 nan 0.000 0.510 112 F N 7.123 126.732 119.950 -0.567 0.000 2.518 112 F HA 0.276 4.799 4.527 -0.007 0.000 0.359 112 F C -1.646 173.540 175.800 -1.023 0.000 1.118 112 F CA -1.638 55.813 58.000 -0.914 0.000 1.287 112 F CB 0.144 38.717 39.000 -0.712 0.000 1.132 112 F HN 0.445 nan 8.300 nan 0.000 0.587 113 P HA -0.028 nan 4.420 nan 0.000 0.272 113 P C -0.690 176.337 177.300 -0.455 0.000 1.223 113 P CA -0.339 62.355 63.100 -0.675 0.000 0.784 113 P CB 0.501 31.960 31.700 -0.402 0.000 0.923 114 N N 1.153 119.645 118.700 -0.348 0.000 2.499 114 N HA 0.149 4.885 4.740 -0.007 0.000 0.281 114 N C 0.970 176.388 175.510 -0.154 0.000 1.098 114 N CA -0.064 52.850 53.050 -0.228 0.000 0.979 114 N CB 0.802 39.175 38.487 -0.189 0.000 1.121 114 N HN 0.480 nan 8.380 nan 0.000 0.466 115 G N 2.568 111.293 108.800 -0.124 0.000 3.126 115 G HA2 0.003 3.959 3.960 -0.007 0.000 0.224 115 G HA3 0.003 3.959 3.960 -0.007 0.000 0.224 115 G C 1.223 176.097 174.900 -0.043 0.000 1.142 115 G CA -0.030 45.028 45.100 -0.070 0.000 0.759 115 G HN 0.565 nan 8.290 nan 0.000 0.550 116 K N -0.165 120.200 120.400 -0.058 0.000 2.217 116 K HA 0.111 4.427 4.320 -0.007 0.000 0.202 116 K C 2.218 178.806 176.600 -0.020 0.000 1.051 116 K CA 0.541 56.806 56.287 -0.036 0.000 0.952 116 K CB -0.111 32.353 32.500 -0.060 0.000 0.736 116 K HN 0.303 nan 8.250 nan 0.000 0.453 117 M N 0.868 120.452 119.600 -0.027 0.000 2.175 117 M HA -0.125 4.351 4.480 -0.007 0.000 0.264 117 M C 0.135 176.427 176.300 -0.014 0.000 1.063 117 M CA 1.305 56.593 55.300 -0.019 0.000 1.119 117 M CB 0.280 32.865 32.600 -0.025 0.000 1.377 117 M HN 0.053 nan 8.290 nan 0.000 0.415 118 S N -1.922 113.770 115.700 -0.013 0.000 2.611 118 S HA 0.183 4.649 4.470 -0.007 0.000 0.268 118 S C -0.031 174.571 174.600 0.003 0.000 1.156 118 S CA -0.481 57.715 58.200 -0.006 0.000 0.817 118 S CB 1.169 64.359 63.200 -0.016 0.000 1.122 118 S HN 0.267 nan 8.310 nan 0.000 0.466 119 E N 1.055 121.260 120.200 0.009 0.000 2.110 119 E HA -0.151 4.195 4.350 -0.007 0.000 0.193 119 E C 1.312 177.927 176.600 0.025 0.000 0.988 119 E CA 2.228 58.639 56.400 0.018 0.000 0.804 119 E CB -0.387 29.325 29.700 0.019 0.000 0.745 119 E HN 0.686 nan 8.360 nan 0.000 0.458 120 E N -0.333 119.877 120.200 0.016 0.000 2.110 120 E HA -0.088 4.258 4.350 -0.007 0.000 0.193 120 E C 2.032 178.660 176.600 0.047 0.000 0.988 120 E CA 1.106 57.520 56.400 0.024 0.000 0.804 120 E CB -0.005 29.692 29.700 -0.004 0.000 0.745 120 E HN 0.084 nan 8.360 nan 0.000 0.458 121 R N 0.155 120.666 120.500 0.018 0.000 2.153 121 R HA 0.035 4.371 4.340 -0.007 0.000 0.218 121 R C 2.248 178.586 176.300 0.063 0.000 1.072 121 R CA 0.417 56.536 56.100 0.032 0.000 0.990 121 R CB -0.668 29.614 30.300 -0.031 0.000 0.889 121 R HN 0.279 nan 8.270 nan 0.000 0.452 122 L N 1.042 122.285 121.223 0.032 0.000 2.056 122 L HA -0.158 4.178 4.340 -0.007 0.000 0.207 122 L C 2.322 179.208 176.870 0.028 0.000 1.078 122 L CA 1.607 56.455 54.840 0.015 0.000 0.749 122 L CB -0.308 41.762 42.059 0.019 0.000 0.901 122 L HN 0.131 nan 8.230 nan 0.000 0.433 123 K N -0.783 119.654 120.400 0.062 0.000 2.009 123 K HA -0.312 4.004 4.320 -0.007 0.000 0.210 123 K C 2.216 178.883 176.600 0.112 0.000 1.049 123 K CA 2.208 58.543 56.287 0.080 0.000 0.929 123 K CB -0.567 31.988 32.500 0.090 0.000 0.714 123 K HN 0.252 nan 8.250 nan 0.000 0.440 124 Y N 1.785 122.110 120.300 0.042 0.000 2.081 124 Y HA -0.348 4.199 4.550 -0.006 0.000 0.280 124 Y C 2.377 178.294 175.900 0.028 0.000 1.163 124 Y CA 2.518 60.688 58.100 0.117 0.000 1.135 124 Y CB -0.283 38.222 38.460 0.076 0.000 0.970 124 Y HN 0.093 nan 8.280 nan 0.000 0.498 125 K N -0.495 119.869 120.400 -0.061 0.000 2.020 125 K HA -0.236 4.080 4.320 -0.007 0.000 0.212 125 K C 1.922 178.216 176.600 -0.510 0.000 1.050 125 K CA 1.954 58.013 56.287 -0.380 0.000 0.929 125 K CB -0.437 31.859 32.500 -0.340 0.000 0.714 125 K HN 0.302 nan 8.250 nan 0.000 0.443 126 L N 1.721 122.794 121.223 -0.249 0.000 2.046 126 L HA -0.132 4.204 4.340 -0.007 0.000 0.208 126 L C 2.018 178.808 176.870 -0.133 0.000 1.077 126 L CA 1.764 56.526 54.840 -0.130 0.000 0.747 126 L CB -0.723 41.336 42.059 0.001 0.000 0.896 126 L HN 0.284 nan 8.230 nan 0.000 0.432 127 E N -1.939 118.195 120.200 -0.110 0.000 2.216 127 E HA -0.202 4.144 4.350 -0.007 0.000 0.192 127 E C 2.072 178.407 176.600 -0.442 0.000 0.988 127 E CA 0.601 56.958 56.400 -0.073 0.000 0.834 127 E CB -0.149 29.665 29.700 0.191 0.000 0.772 127 E HN 0.378 nan 8.360 nan 0.000 0.479 128 F N 0.547 119.938 119.950 -0.933 0.000 2.134 128 F HA -0.237 4.285 4.527 -0.008 0.000 0.299 128 F C 1.858 177.277 175.800 -0.635 0.000 1.097 128 F CA 1.470 58.691 58.000 -1.298 0.000 1.264 128 F CB -0.147 38.193 39.000 -1.099 0.000 1.001 128 F HN 0.022 nan 8.300 nan 0.000 0.479 129 Y N 0.358 120.436 120.300 -0.371 0.000 2.165 129 Y HA -0.325 4.222 4.550 -0.006 0.000 0.286 129 Y C 2.381 178.078 175.900 -0.337 0.000 1.155 129 Y CA 0.873 58.576 58.100 -0.662 0.000 1.164 129 Y CB -0.311 37.238 38.460 -1.518 0.000 0.978 129 Y HN 0.080 nan 8.280 nan 0.000 0.513 130 D N -0.189 120.138 120.400 -0.121 0.000 2.097 130 D HA -0.156 4.479 4.640 -0.007 0.000 0.197 130 D C 2.215 178.409 176.300 -0.177 0.000 0.984 130 D CA 1.313 55.295 54.000 -0.029 0.000 0.826 130 D CB -0.464 40.330 40.800 -0.010 0.000 0.973 130 D HN 0.341 nan 8.370 nan 0.000 0.460 131 A N 0.486 123.083 122.820 -0.372 0.000 1.933 131 A HA -0.155 4.161 4.320 -0.007 0.000 0.218 131 A C 2.088 179.110 177.584 -0.937 0.000 1.175 131 A CA 1.024 52.751 52.037 -0.517 0.000 0.628 131 A CB -0.944 17.762 19.000 -0.489 0.000 0.814 131 A HN 0.285 nan 8.150 nan 0.000 0.444 132 F N 0.299 119.577 119.950 -1.120 0.000 2.102 132 F HA -0.134 4.389 4.527 -0.007 0.000 0.298 132 F C 1.754 177.207 175.800 -0.578 0.000 1.105 132 F CA 1.775 59.093 58.000 -1.137 0.000 1.239 132 F CB -0.394 38.350 39.000 -0.426 0.000 0.991 132 F HN 0.187 nan 8.300 nan 0.000 0.474 133 L N 1.115 122.000 121.223 -0.562 0.000 2.046 133 L HA -0.149 4.187 4.340 -0.007 0.000 0.208 133 L C 2.244 178.853 176.870 -0.435 0.000 1.077 133 L CA 1.863 56.388 54.840 -0.525 0.000 0.747 133 L CB -1.090 40.970 42.059 0.001 0.000 0.896 133 L HN 0.268 nan 8.230 nan 0.000 0.432 134 E N -0.744 119.255 120.200 -0.336 0.000 2.058 134 E HA -0.277 4.069 4.350 -0.007 0.000 0.194 134 E C 1.824 178.264 176.600 -0.265 0.000 0.997 134 E CA 1.463 57.721 56.400 -0.236 0.000 0.801 134 E CB -0.279 29.310 29.700 -0.186 0.000 0.746 134 E HN 0.621 nan 8.360 nan 0.000 0.450 135 D N 0.534 120.686 120.400 -0.414 0.000 2.097 135 D HA -0.130 4.506 4.640 -0.007 0.000 0.197 135 D C 2.108 178.302 176.300 -0.178 0.000 0.984 135 D CA 0.761 54.602 54.000 -0.265 0.000 0.826 135 D CB 0.070 40.687 40.800 -0.304 0.000 0.973 135 D HN 0.031 nan 8.370 nan 0.000 0.460 136 V N 1.223 120.866 119.914 -0.450 0.000 2.358 136 V HA -0.193 3.923 4.120 -0.007 0.000 0.246 136 V C 2.025 178.066 176.094 -0.088 0.000 1.047 136 V CA 1.637 63.715 62.300 -0.370 0.000 1.035 136 V CB -0.494 30.774 31.823 -0.926 0.000 0.658 136 V HN 0.165 nan 8.190 nan 0.000 0.452 137 N N 0.410 119.053 118.700 -0.095 0.000 2.069 137 N HA -0.203 4.533 4.740 -0.007 0.000 0.191 137 N C 1.990 177.511 175.510 0.019 0.000 1.031 137 N CA 1.817 54.886 53.050 0.033 0.000 0.852 137 N CB -0.633 37.855 38.487 0.001 0.000 1.018 137 N HN 0.442 nan 8.380 nan 0.000 0.423 138 R N 1.182 121.673 120.500 -0.015 0.000 2.091 138 R HA -0.125 4.211 4.340 -0.007 0.000 0.238 138 R C 1.384 177.704 176.300 0.034 0.000 1.136 138 R CA 1.239 57.341 56.100 0.004 0.000 0.959 138 R CB 0.076 30.371 30.300 -0.008 0.000 0.856 138 R HN 0.260 nan 8.270 nan 0.000 0.437 139 E N 0.521 120.759 120.200 0.064 0.000 2.028 139 E HA -0.200 4.146 4.350 -0.007 0.000 0.191 139 E C 2.006 178.665 176.600 0.098 0.000 0.988 139 E CA 1.536 57.996 56.400 0.101 0.000 0.799 139 E CB -0.271 29.539 29.700 0.184 0.000 0.755 139 E HN 0.414 nan 8.360 nan 0.000 0.447 140 R N 1.623 122.192 120.500 0.115 0.000 2.115 140 R HA -0.066 4.270 4.340 -0.007 0.000 0.226 140 R C 1.520 177.849 176.300 0.048 0.000 1.100 140 R CA 1.523 57.681 56.100 0.097 0.000 0.980 140 R CB -0.608 29.767 30.300 0.125 0.000 0.875 140 R HN -0.042 nan 8.270 nan 0.000 0.445 141 D N 0.878 121.300 120.400 0.036 0.000 2.133 141 D HA -0.176 4.460 4.640 -0.007 0.000 0.195 141 D C 1.616 177.927 176.300 0.019 0.000 0.997 141 D CA 2.096 56.106 54.000 0.016 0.000 0.840 141 D CB -0.332 40.474 40.800 0.010 0.000 0.947 141 D HN 0.511 nan 8.370 nan 0.000 0.452 142 S N -1.074 114.643 115.700 0.027 0.000 2.603 142 S HA 0.169 4.635 4.470 -0.007 0.000 0.229 142 S C 1.647 176.264 174.600 0.028 0.000 0.972 142 S CA 0.934 59.150 58.200 0.025 0.000 0.935 142 S CB 0.104 63.321 63.200 0.027 0.000 0.769 142 S HN 0.374 nan 8.310 nan 0.000 0.536 143 G N 0.748 109.568 108.800 0.033 0.000 2.176 143 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.232 143 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.232 143 G C 0.036 174.963 174.900 0.044 0.000 0.986 143 G CA -0.363 44.758 45.100 0.035 0.000 0.643 143 G HN 0.471 nan 8.290 nan 0.000 0.522 144 R N 0.810 121.342 120.500 0.054 0.000 2.543 144 R HA 0.344 4.680 4.340 -0.007 0.000 0.277 144 R C 0.120 176.456 176.300 0.059 0.000 1.074 144 R CA -0.526 55.611 56.100 0.061 0.000 1.076 144 R CB 0.145 30.496 30.300 0.085 0.000 0.993 144 R HN 0.284 nan 8.270 nan 0.000 0.459 145 N N 1.138 119.839 118.700 0.002 0.000 2.479 145 N HA 0.257 4.993 4.740 -0.007 0.000 0.285 145 N C -0.354 175.131 175.510 -0.041 0.000 1.075 145 N CA -0.372 52.613 53.050 -0.109 0.000 0.967 145 N CB 1.706 39.919 38.487 -0.457 0.000 1.137 145 N HN 0.334 nan 8.380 nan 0.000 0.472 146 V N -0.499 119.466 119.914 0.084 0.000 2.823 146 V HA 0.687 4.803 4.120 -0.007 0.000 0.312 146 V C -0.298 176.018 176.094 0.369 0.000 1.072 146 V CA -0.879 61.602 62.300 0.302 0.000 0.937 146 V CB 1.714 33.763 31.823 0.376 0.000 1.013 146 V HN 0.442 nan 8.190 nan 0.000 0.430 147 I N 4.332 125.190 120.570 0.479 0.000 2.436 147 I HA 0.569 4.735 4.170 -0.007 0.000 0.289 147 I C -1.223 175.261 176.117 0.612 0.000 1.010 147 I CA -0.532 61.080 61.300 0.520 0.000 1.098 147 I CB 2.058 40.289 38.000 0.386 0.000 1.266 147 I HN 0.541 nan 8.210 nan 0.000 0.434 148 I N 6.590 127.538 120.570 0.630 0.000 2.410 148 I HA 0.355 4.521 4.170 -0.007 0.000 0.286 148 I C -0.083 176.367 176.117 0.556 0.000 1.009 148 I CA -0.272 61.396 61.300 0.613 0.000 1.111 148 I CB 1.415 39.801 38.000 0.643 0.000 1.262 148 I HN 0.623 nan 8.210 nan 0.000 0.443 149 C N 3.170 122.651 119.300 0.301 0.000 2.719 149 C HA 1.082 5.538 4.460 -0.007 0.000 0.327 149 C C 0.377 175.436 174.990 0.115 0.000 1.238 149 C CA -0.124 58.862 59.018 -0.053 0.000 1.727 149 C CB 1.021 28.246 27.740 -0.858 0.000 2.256 149 C HN 1.267 nan 8.230 nan 0.000 0.489 150 G N 1.485 110.366 108.800 0.135 0.000 2.325 150 G HA2 0.189 4.145 3.960 -0.007 0.000 0.285 150 G HA3 0.189 4.145 3.960 -0.007 0.000 0.285 150 G C -1.641 173.456 174.900 0.329 0.000 1.303 150 G CA -0.498 44.693 45.100 0.151 0.000 0.970 150 G HN 1.115 nan 8.290 nan 0.000 0.490 151 N N 0.398 119.240 118.700 0.237 0.000 2.439 151 N HA 0.459 5.195 4.740 -0.007 0.000 0.243 151 N C 0.653 176.413 175.510 0.417 0.000 1.088 151 N CA -0.775 52.456 53.050 0.302 0.000 0.940 151 N CB 0.045 38.601 38.487 0.116 0.000 1.180 151 N HN 0.314 nan 8.380 nan 0.000 0.505 152 F N 2.059 122.217 119.950 0.346 0.000 2.558 152 F HA 0.133 4.656 4.527 -0.006 0.000 0.298 152 F C 1.358 177.204 175.800 0.077 0.000 1.119 152 F CA 0.089 58.134 58.000 0.076 0.000 1.451 152 F CB -0.104 38.840 39.000 -0.095 0.000 1.091 152 F HN 0.503 nan 8.300 nan 0.000 0.563 153 N N 0.411 119.295 118.700 0.306 0.000 2.741 153 N HA -0.181 4.555 4.740 -0.007 0.000 0.251 153 N C -0.669 174.954 175.510 0.189 0.000 1.112 153 N CA 1.310 54.432 53.050 0.120 0.000 0.750 153 N CB -1.360 37.097 38.487 -0.050 0.000 1.119 153 N HN 0.187 nan 8.380 nan 0.000 0.561 154 T N -0.376 114.408 114.554 0.383 0.000 2.971 154 T HA 0.611 4.957 4.350 -0.007 0.000 0.304 154 T C -0.372 174.686 174.700 0.598 0.000 1.038 154 T CA -0.230 62.142 62.100 0.453 0.000 1.007 154 T CB 2.080 71.190 68.868 0.403 0.000 1.055 154 T HN 0.276 nan 8.240 nan 0.000 0.451 155 A N 1.855 125.067 122.820 0.653 0.000 2.309 155 A HA 0.384 4.700 4.320 -0.007 0.000 0.290 155 A C 0.976 178.956 177.584 0.659 0.000 1.206 155 A CA -0.320 52.075 52.037 0.598 0.000 0.850 155 A CB -0.142 19.065 19.000 0.346 0.000 1.118 155 A HN 1.139 nan 8.150 nan 0.000 0.523 156 H N 2.677 122.041 119.070 0.490 0.000 2.253 156 H HA -0.002 4.550 4.556 -0.007 0.000 0.299 156 H C 0.676 176.215 175.328 0.352 0.000 1.064 156 H CA 1.426 57.690 56.048 0.361 0.000 1.264 156 H CB 0.182 30.134 29.762 0.317 0.000 1.371 156 H HN 0.705 nan 8.280 nan 0.000 0.493 157 R N -0.088 120.535 120.500 0.206 0.000 2.856 157 R HA 0.125 4.461 4.340 -0.007 0.000 0.258 157 R C 1.386 177.860 176.300 0.288 0.000 1.066 157 R CA -0.481 55.691 56.100 0.121 0.000 1.045 157 R CB 1.050 31.292 30.300 -0.097 0.000 1.178 157 R HN 0.349 nan 8.270 nan 0.000 0.499 158 E N 0.618 120.985 120.200 0.278 0.000 2.147 158 E HA -0.266 4.080 4.350 -0.007 0.000 0.199 158 E C 1.602 178.191 176.600 -0.018 0.000 1.005 158 E CA 1.364 57.849 56.400 0.142 0.000 0.810 158 E CB -0.117 29.662 29.700 0.133 0.000 0.736 158 E HN 0.474 nan 8.360 nan 0.000 0.460 159 I N 1.177 121.767 120.570 0.033 0.000 2.916 159 I HA -0.187 3.979 4.170 -0.007 0.000 0.267 159 I C 0.744 176.914 176.117 0.088 0.000 1.263 159 I CA 0.976 62.302 61.300 0.043 0.000 1.471 159 I CB 0.142 38.167 38.000 0.041 0.000 1.089 159 I HN -0.020 nan 8.210 nan 0.000 0.468 160 D N 1.467 121.912 120.400 0.075 0.000 2.328 160 D HA 0.183 4.819 4.640 -0.007 0.000 0.221 160 D C 0.263 176.591 176.300 0.047 0.000 1.072 160 D CA 0.347 54.429 54.000 0.137 0.000 0.850 160 D CB 0.336 41.259 40.800 0.205 0.000 0.922 160 D HN 0.365 nan 8.370 nan 0.000 0.516 161 L N -4.304 116.803 121.223 -0.195 0.000 2.506 161 L HA 0.696 5.032 4.340 -0.007 0.000 0.257 161 L C 0.579 177.103 176.870 -0.578 0.000 0.964 161 L CA -1.006 53.433 54.840 -0.669 0.000 0.836 161 L CB 1.724 42.974 42.059 -1.349 0.000 1.384 161 L HN -0.312 nan 8.230 nan 0.000 0.410 162 A N 1.822 124.157 122.820 -0.809 0.000 1.972 162 A HA 0.059 4.375 4.320 -0.007 0.000 0.219 162 A C 1.240 178.642 177.584 -0.304 0.000 1.169 162 A CA 1.100 52.914 52.037 -0.371 0.000 0.635 162 A CB -0.265 18.525 19.000 -0.349 0.000 0.810 162 A HN 0.723 nan 8.150 nan 0.000 0.446 163 R N -0.693 119.532 120.500 -0.458 0.000 2.651 163 R HA 0.187 4.523 4.340 -0.007 0.000 0.282 163 R C -2.237 173.824 176.300 -0.397 0.000 1.565 163 R CA -1.486 54.421 56.100 -0.323 0.000 1.661 163 R CB 1.051 31.232 30.300 -0.198 0.000 1.189 163 R HN 0.314 nan 8.270 nan 0.000 0.621 164 P HA -0.221 nan 4.420 nan 0.000 0.216 164 P C 1.153 178.449 177.300 -0.008 0.000 1.153 164 P CA 1.125 63.992 63.100 -0.388 0.000 0.848 164 P CB 0.292 31.870 31.700 -0.203 0.000 0.787 165 K N 1.003 121.406 120.400 0.004 0.000 2.057 165 K HA -0.157 4.159 4.320 -0.007 0.000 0.207 165 K C 1.650 178.290 176.600 0.066 0.000 1.049 165 K CA 1.550 57.872 56.287 0.058 0.000 0.931 165 K CB -0.233 32.284 32.500 0.029 0.000 0.714 165 K HN 0.112 nan 8.250 nan 0.000 0.440 166 E N 0.092 120.312 120.200 0.034 0.000 2.435 166 E HA -0.069 4.277 4.350 -0.007 0.000 0.195 166 E C 0.569 177.231 176.600 0.102 0.000 1.029 166 E CA 0.414 56.848 56.400 0.057 0.000 0.865 166 E CB -0.133 29.591 29.700 0.039 0.000 0.833 166 E HN 0.341 nan 8.360 nan 0.000 0.510 167 N N 1.251 120.025 118.700 0.124 0.000 2.238 167 N HA 0.010 4.746 4.740 -0.007 0.000 0.222 167 N C 1.347 177.056 175.510 0.332 0.000 1.133 167 N CA 0.463 53.651 53.050 0.230 0.000 0.854 167 N CB 0.752 39.342 38.487 0.172 0.000 1.041 167 N HN 0.194 nan 8.380 nan 0.000 0.510 168 S N 1.594 117.445 115.700 0.251 0.000 2.383 168 S HA -0.179 4.287 4.470 -0.007 0.000 0.229 168 S C 1.217 175.894 174.600 0.128 0.000 1.030 168 S CA 1.222 59.528 58.200 0.178 0.000 1.002 168 S CB -0.554 62.711 63.200 0.108 0.000 0.829 168 S HN 0.589 nan 8.310 nan 0.000 0.467 169 N N -0.064 118.715 118.700 0.132 0.000 2.251 169 N HA 0.279 5.014 4.740 -0.007 0.000 0.217 169 N C -0.668 174.918 175.510 0.127 0.000 1.124 169 N CA -0.407 52.707 53.050 0.106 0.000 0.843 169 N CB 0.680 39.217 38.487 0.083 0.000 1.024 169 N HN 0.204 nan 8.380 nan 0.000 0.501 170 V N 0.894 120.919 119.914 0.186 0.000 2.448 170 V HA 0.238 4.354 4.120 -0.007 0.000 0.295 170 V C 0.284 176.508 176.094 0.217 0.000 1.025 170 V CA -1.019 61.399 62.300 0.197 0.000 0.859 170 V CB 1.425 33.404 31.823 0.258 0.000 0.988 170 V HN 0.300 nan 8.190 nan 0.000 0.431 171 S N 3.696 119.475 115.700 0.131 0.000 2.575 171 S HA 0.394 4.860 4.470 -0.007 0.000 0.295 171 S C 1.226 175.903 174.600 0.127 0.000 1.267 171 S CA 1.160 59.425 58.200 0.108 0.000 1.074 171 S CB -0.035 63.186 63.200 0.035 0.000 0.829 171 S HN 1.689 nan 8.310 nan 0.000 0.497 172 G N 3.651 112.581 108.800 0.216 0.000 2.428 172 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.199 172 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.199 172 G C 0.153 175.465 174.900 0.686 0.000 1.005 172 G CA 0.145 45.449 45.100 0.341 0.000 0.671 172 G HN 0.863 nan 8.290 nan 0.000 0.485 173 F N 1.927 122.092 119.950 0.358 0.000 2.875 173 F HA 0.541 5.064 4.527 -0.007 0.000 0.334 173 F C 0.488 176.390 175.800 0.169 0.000 1.228 173 F CA -0.912 57.241 58.000 0.256 0.000 1.094 173 F CB 0.150 39.255 39.000 0.174 0.000 1.239 173 F HN 0.052 nan 8.300 nan 0.000 0.509 174 L N 2.660 123.951 121.223 0.114 0.000 2.456 174 L HA 0.138 4.474 4.340 -0.007 0.000 0.272 174 L C -1.041 175.791 176.870 -0.064 0.000 1.189 174 L CA -1.241 53.613 54.840 0.023 0.000 0.846 174 L CB 0.317 42.420 42.059 0.074 0.000 1.111 174 L HN -0.063 nan 8.230 nan 0.000 0.475 175 P HA -0.204 nan 4.420 nan 0.000 0.216 175 P C 1.697 178.997 177.300 0.001 0.000 1.153 175 P CA 0.878 63.934 63.100 -0.074 0.000 0.858 175 P CB 0.238 31.909 31.700 -0.049 0.000 0.789 176 V N -0.026 119.911 119.914 0.038 0.000 2.343 176 V HA -0.279 3.837 4.120 -0.007 0.000 0.247 176 V C 2.097 178.273 176.094 0.136 0.000 1.051 176 V CA 2.076 64.424 62.300 0.081 0.000 1.036 176 V CB -0.859 31.012 31.823 0.080 0.000 0.654 176 V HN 0.117 nan 8.190 nan 0.000 0.451 177 E N -0.528 119.760 120.200 0.147 0.000 2.072 177 E HA -0.209 4.137 4.350 -0.007 0.000 0.191 177 E C 2.415 179.138 176.600 0.204 0.000 0.985 177 E CA 1.322 57.856 56.400 0.224 0.000 0.801 177 E CB -0.206 29.639 29.700 0.242 0.000 0.750 177 E HN 0.546 nan 8.360 nan 0.000 0.452 178 R N 0.489 121.070 120.500 0.135 0.000 2.081 178 R HA -0.102 4.234 4.340 -0.007 0.000 0.235 178 R C 2.366 178.749 176.300 0.139 0.000 1.131 178 R CA 1.185 57.369 56.100 0.141 0.000 0.960 178 R CB -0.317 29.972 30.300 -0.017 0.000 0.856 178 R HN 0.119 nan 8.270 nan 0.000 0.436 179 A N 0.321 123.197 122.820 0.093 0.000 1.930 179 A HA -0.190 4.126 4.320 -0.007 0.000 0.217 179 A C 1.875 179.483 177.584 0.040 0.000 1.175 179 A CA 0.990 53.065 52.037 0.064 0.000 0.627 179 A CB -0.788 18.243 19.000 0.052 0.000 0.815 179 A HN 0.596 nan 8.150 nan 0.000 0.443 180 W N 0.926 122.176 121.300 -0.083 0.000 2.335 180 W HA -0.221 4.436 4.660 -0.006 0.000 0.311 180 W C 1.749 178.134 176.519 -0.223 0.000 1.213 180 W CA 2.176 59.413 57.345 -0.180 0.000 1.274 180 W CB -0.208 29.062 29.460 -0.316 0.000 1.148 180 W HN 0.309 nan 8.180 nan 0.000 0.498 181 I N 0.491 120.967 120.570 -0.156 0.000 2.208 181 I HA -0.336 3.830 4.170 -0.007 0.000 0.245 181 I C 2.116 177.942 176.117 -0.486 0.000 1.097 181 I CA 1.770 62.807 61.300 -0.439 0.000 1.363 181 I CB -0.841 36.933 38.000 -0.376 0.000 1.051 181 I HN -0.043 nan 8.210 nan 0.000 0.413 182 D N 1.066 121.335 120.400 -0.218 0.000 2.116 182 D HA -0.239 4.397 4.640 -0.007 0.000 0.193 182 D C 2.074 178.246 176.300 -0.212 0.000 0.998 182 D CA 1.446 55.391 54.000 -0.093 0.000 0.836 182 D CB -0.205 40.617 40.800 0.037 0.000 0.951 182 D HN 0.319 nan 8.370 nan 0.000 0.449 183 K N -0.283 119.942 120.400 -0.290 0.000 2.002 183 K HA -0.172 4.144 4.320 -0.007 0.000 0.209 183 K C 2.183 178.564 176.600 -0.366 0.000 1.048 183 K CA 0.815 56.923 56.287 -0.300 0.000 0.930 183 K CB -0.351 31.959 32.500 -0.318 0.000 0.714 183 K HN -0.003 nan 8.250 nan 0.000 0.438 184 F N 1.998 121.413 119.950 -0.892 0.000 2.091 184 F HA -0.218 4.305 4.527 -0.006 0.000 0.299 184 F C 1.736 177.306 175.800 -0.384 0.000 1.103 184 F CA 1.522 58.996 58.000 -0.876 0.000 1.228 184 F CB -0.505 37.508 39.000 -1.646 0.000 0.984 184 F HN 0.034 nan 8.300 nan 0.000 0.477 185 I N 0.620 120.842 120.570 -0.581 0.000 2.179 185 I HA -0.302 3.864 4.170 -0.007 0.000 0.242 185 I C 2.396 178.375 176.117 -0.231 0.000 1.088 185 I CA 1.936 62.990 61.300 -0.409 0.000 1.357 185 I CB -0.673 37.184 38.000 -0.239 0.000 1.051 185 I HN 0.296 nan 8.210 nan 0.000 0.409 186 E N 0.436 120.526 120.200 -0.183 0.000 2.347 186 E HA -0.158 4.188 4.350 -0.007 0.000 0.196 186 E C 1.489 178.014 176.600 -0.126 0.000 1.008 186 E CA 0.879 57.201 56.400 -0.130 0.000 0.852 186 E CB -0.554 29.088 29.700 -0.097 0.000 0.783 186 E HN 0.462 nan 8.360 nan 0.000 0.505 187 N N 0.735 119.368 118.700 -0.112 0.000 2.635 187 N HA -0.057 4.679 4.740 -0.007 0.000 0.191 187 N C 0.462 175.835 175.510 -0.229 0.000 1.155 187 N CA 0.923 53.933 53.050 -0.067 0.000 0.927 187 N CB 0.211 38.752 38.487 0.089 0.000 0.976 187 N HN 0.499 nan 8.380 nan 0.000 0.448 188 G N 0.004 108.609 108.800 -0.326 0.000 2.151 188 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.156 188 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.156 188 G C -0.831 173.608 174.900 -0.767 0.000 1.017 188 G CA -0.577 44.221 45.100 -0.504 0.000 0.686 188 G HN 0.274 nan 8.290 nan 0.000 0.503 189 Y N -1.087 119.059 120.300 -0.257 0.000 2.485 189 Y HA 0.677 5.223 4.550 -0.006 0.000 0.345 189 Y C 0.346 176.175 175.900 -0.119 0.000 0.998 189 Y CA -1.335 56.621 58.100 -0.240 0.000 1.059 189 Y CB 2.333 40.428 38.460 -0.608 0.000 1.234 189 Y HN 0.107 nan 8.280 nan 0.000 0.461 190 V N 1.568 121.614 119.914 0.220 0.000 2.459 190 V HA 0.196 4.312 4.120 -0.007 0.000 0.295 190 V C -0.588 175.571 176.094 0.108 0.000 1.029 190 V CA -0.958 61.426 62.300 0.140 0.000 0.874 190 V CB 1.666 33.521 31.823 0.053 0.000 0.985 190 V HN 0.704 nan 8.190 nan 0.000 0.438 191 D N 3.429 123.764 120.400 -0.109 0.000 2.359 191 D HA 0.057 4.693 4.640 -0.007 0.000 0.250 191 D C 1.482 177.694 176.300 -0.148 0.000 1.264 191 D CA 0.354 54.067 54.000 -0.478 0.000 0.911 191 D CB 1.515 42.163 40.800 -0.253 0.000 1.056 191 D HN 0.782 nan 8.370 nan 0.000 0.499 192 T N 1.384 115.903 114.554 -0.058 0.000 2.915 192 T HA -0.168 4.178 4.350 -0.007 0.000 0.269 192 T C 1.848 176.669 174.700 0.203 0.000 1.071 192 T CA 0.288 62.445 62.100 0.096 0.000 1.132 192 T CB -0.430 68.572 68.868 0.222 0.000 0.878 192 T HN 0.337 nan 8.240 nan 0.000 0.479 193 F N 2.841 122.843 119.950 0.086 0.000 2.102 193 F HA 0.086 4.609 4.527 -0.007 0.000 0.298 193 F C 2.212 178.067 175.800 0.090 0.000 1.105 193 F CA 0.888 58.971 58.000 0.138 0.000 1.239 193 F CB -0.181 38.858 39.000 0.065 0.000 0.991 193 F HN -0.058 nan 8.300 nan 0.000 0.474 194 R N 0.133 120.603 120.500 -0.049 0.000 2.357 194 R HA -0.042 4.294 4.340 -0.007 0.000 0.202 194 R C 1.943 178.101 176.300 -0.236 0.000 1.047 194 R CA 0.639 56.647 56.100 -0.154 0.000 1.034 194 R CB -1.070 29.220 30.300 -0.016 0.000 0.875 194 R HN 0.438 nan 8.270 nan 0.000 0.473 195 M N -1.139 118.258 119.600 -0.338 0.000 2.394 195 M HA -0.030 4.446 4.480 -0.007 0.000 0.264 195 M C 0.479 176.274 176.300 -0.842 0.000 1.073 195 M CA 1.530 56.430 55.300 -0.668 0.000 1.111 195 M CB 0.123 32.112 32.600 -1.018 0.000 1.401 195 M HN -0.009 nan 8.290 nan 0.000 0.448 196 F N -2.119 117.724 119.950 -0.179 0.000 2.834 196 F HA 0.296 4.819 4.527 -0.007 0.000 0.332 196 F C 0.450 176.093 175.800 -0.262 0.000 1.056 196 F CA -0.557 57.336 58.000 -0.179 0.000 1.178 196 F CB 0.401 39.325 39.000 -0.127 0.000 1.037 196 F HN -0.060 nan 8.300 nan 0.000 0.580 197 N N 0.137 118.658 118.700 -0.298 0.000 2.430 197 N HA 0.161 4.897 4.740 -0.007 0.000 0.290 197 N C -0.055 175.258 175.510 -0.329 0.000 1.063 197 N CA 0.197 53.009 53.050 -0.396 0.000 0.883 197 N CB 1.759 39.756 38.487 -0.817 0.000 1.465 197 N HN -0.027 nan 8.380 nan 0.000 0.493 198 S N 0.685 116.285 115.700 -0.166 0.000 2.554 198 S HA 0.230 4.696 4.470 -0.007 0.000 0.226 198 S C -0.034 174.534 174.600 -0.054 0.000 0.980 198 S CA -0.468 57.672 58.200 -0.099 0.000 0.939 198 S CB 0.267 63.423 63.200 -0.074 0.000 0.832 198 S HN 0.391 nan 8.310 nan 0.000 0.486 199 D N 4.403 124.774 120.400 -0.049 0.000 2.362 199 D HA 0.344 4.980 4.640 -0.007 0.000 0.242 199 D C -2.014 174.282 176.300 -0.006 0.000 1.132 199 D CA -1.249 52.740 54.000 -0.018 0.000 0.907 199 D CB 0.668 41.464 40.800 -0.007 0.000 1.195 199 D HN 0.216 nan 8.370 nan 0.000 0.429 200 P HA 0.164 nan 4.420 nan 0.000 0.279 200 P C 0.555 177.778 177.300 -0.129 0.000 1.282 200 P CA -0.261 62.815 63.100 -0.040 0.000 0.788 200 P CB 0.495 32.190 31.700 -0.008 0.000 1.139 201 G N -1.082 107.545 108.800 -0.288 0.000 2.153 201 G HA2 -0.174 3.782 3.960 -0.007 0.000 0.252 201 G HA3 -0.174 3.782 3.960 -0.007 0.000 0.252 201 G C -0.047 174.370 174.900 -0.806 0.000 0.994 201 G CA -0.111 44.659 45.100 -0.549 0.000 0.698 201 G HN 0.574 nan 8.290 nan 0.000 0.521 202 Q N -0.053 119.279 119.800 -0.780 0.000 2.431 202 Q HA 0.586 4.922 4.340 -0.007 0.000 0.249 202 Q C -0.369 175.304 176.000 -0.545 0.000 1.025 202 Q CA -0.128 55.413 55.803 -0.437 0.000 0.835 202 Q CB 0.601 29.365 28.738 0.044 0.000 1.207 202 Q HN 0.625 nan 8.270 nan 0.000 0.490 203 Y N -0.587 119.654 120.300 -0.098 0.000 2.598 203 Y HA 0.405 4.951 4.550 -0.006 0.000 0.340 203 Y C 1.349 176.961 175.900 -0.480 0.000 1.038 203 Y CA -0.943 56.964 58.100 -0.321 0.000 1.100 203 Y CB 2.065 40.243 38.460 -0.469 0.000 1.281 203 Y HN 0.487 nan 8.280 nan 0.000 0.488 204 T N -3.912 110.392 114.554 -0.418 0.000 2.986 204 T HA 0.107 4.453 4.350 -0.007 0.000 0.264 204 T C -0.768 173.648 174.700 -0.473 0.000 0.964 204 T CA -0.187 61.700 62.100 -0.355 0.000 0.895 204 T CB 0.186 69.004 68.868 -0.082 0.000 1.163 204 T HN 0.597 nan 8.240 nan 0.000 0.517 205 W N 0.921 121.642 121.300 -0.966 0.000 3.022 205 W HA 0.652 5.308 4.660 -0.006 0.000 0.335 205 W C -2.400 173.595 176.519 -0.874 0.000 1.133 205 W CA -1.425 55.417 57.345 -0.837 0.000 1.219 205 W CB 1.319 30.300 29.460 -0.798 0.000 1.409 205 W HN 0.073 nan 8.180 nan 0.000 0.507 206 W N 4.432 124.886 121.300 -1.410 0.000 2.998 206 W HA 0.335 4.990 4.660 -0.007 0.000 0.335 206 W C -0.135 175.299 176.519 -1.807 0.000 1.110 206 W CA -1.253 55.303 57.345 -1.315 0.000 1.230 206 W CB 1.925 31.028 29.460 -0.595 0.000 1.405 206 W HN 0.296 nan 8.180 nan 0.000 0.493 207 S N 1.474 116.410 115.700 -1.274 0.000 2.546 207 S HA -0.028 4.438 4.470 -0.007 0.000 0.290 207 S C 0.934 175.372 174.600 -0.270 0.000 1.290 207 S CA 0.274 58.105 58.200 -0.614 0.000 1.069 207 S CB 0.282 63.360 63.200 -0.204 0.000 0.846 207 S HN 0.409 nan 8.310 nan 0.000 0.495 208 Y N 3.226 123.469 120.300 -0.095 0.000 2.224 208 Y HA -0.038 4.508 4.550 -0.007 0.000 0.289 208 Y C 1.698 177.580 175.900 -0.029 0.000 1.146 208 Y CA 0.733 58.807 58.100 -0.043 0.000 1.182 208 Y CB 0.117 38.582 38.460 0.008 0.000 0.983 208 Y HN 0.506 nan 8.280 nan 0.000 0.524 209 R N 0.756 121.346 120.500 0.150 0.000 2.590 209 R HA -0.006 4.330 4.340 -0.007 0.000 0.274 209 R C 1.192 177.523 176.300 0.053 0.000 1.061 209 R CA 1.037 57.192 56.100 0.092 0.000 1.081 209 R CB 0.333 30.688 30.300 0.092 0.000 0.984 209 R HN 0.392 nan 8.270 nan 0.000 0.448 210 T N -0.072 114.507 114.554 0.042 0.000 5.060 210 T HA -0.315 4.031 4.350 -0.007 0.000 0.309 210 T C 0.148 174.857 174.700 0.015 0.000 1.248 210 T CA 1.346 63.463 62.100 0.027 0.000 2.322 210 T CB -1.508 67.377 68.868 0.029 0.000 1.982 210 T HN 0.985 nan 8.240 nan 0.000 0.955 211 R N -1.215 119.297 120.500 0.020 0.000 3.251 211 R HA -0.195 4.141 4.340 -0.007 0.000 0.249 211 R C 1.676 177.958 176.300 -0.028 0.000 0.949 211 R CA 0.607 56.708 56.100 0.001 0.000 0.645 211 R CB -2.080 28.215 30.300 -0.008 0.000 1.065 211 R HN 0.966 nan 8.270 nan 0.000 0.452 212 A N 0.588 123.391 122.820 -0.028 0.000 2.019 212 A HA -0.198 4.118 4.320 -0.007 0.000 0.219 212 A C 2.087 179.651 177.584 -0.033 0.000 1.164 212 A CA 1.592 53.624 52.037 -0.008 0.000 0.644 212 A CB -0.320 18.678 19.000 -0.005 0.000 0.805 212 A HN 0.549 nan 8.150 nan 0.000 0.449 213 R N 0.595 120.975 120.500 -0.200 0.000 2.096 213 R HA -0.176 4.160 4.340 -0.007 0.000 0.235 213 R C 2.077 178.102 176.300 -0.459 0.000 1.127 213 R CA 1.719 57.416 56.100 -0.673 0.000 0.968 213 R CB -0.319 29.499 30.300 -0.803 0.000 0.861 213 R HN 0.794 nan 8.270 nan 0.000 0.440 214 E N -0.015 120.039 120.200 -0.243 0.000 2.338 214 E HA -0.193 4.153 4.350 -0.007 0.000 0.197 214 E C 1.166 177.708 176.600 -0.096 0.000 1.007 214 E CA 0.840 57.142 56.400 -0.164 0.000 0.849 214 E CB -0.009 29.628 29.700 -0.106 0.000 0.774 214 E HN 0.385 nan 8.360 nan 0.000 0.506 215 R N 0.373 120.838 120.500 -0.059 0.000 2.362 215 R HA 0.098 4.434 4.340 -0.007 0.000 0.227 215 R C 0.063 176.406 176.300 0.073 0.000 0.905 215 R CA 0.234 56.337 56.100 0.005 0.000 1.067 215 R CB -0.074 30.236 30.300 0.016 0.000 1.078 215 R HN 0.060 nan 8.270 nan 0.000 0.516 216 N N 0.807 119.561 118.700 0.090 0.000 2.738 216 N HA -0.148 4.588 4.740 -0.007 0.000 0.249 216 N C -1.166 174.608 175.510 0.440 0.000 1.047 216 N CA 0.348 53.620 53.050 0.370 0.000 0.707 216 N CB -0.839 37.851 38.487 0.338 0.000 0.937 216 N HN -0.011 nan 8.380 nan 0.000 0.545 217 V N 0.572 120.674 119.914 0.314 0.000 2.125 217 V HA 0.643 4.759 4.120 -0.007 0.000 0.263 217 V C 1.320 177.418 176.094 0.007 0.000 1.365 217 V CA 0.349 62.706 62.300 0.096 0.000 1.276 217 V CB 0.412 32.268 31.823 0.054 0.000 1.350 217 V HN 0.489 nan 8.190 nan 0.000 0.487 218 G N 1.292 109.839 108.800 -0.420 0.000 3.105 218 G HA2 0.696 4.652 3.960 -0.007 0.000 0.277 218 G HA3 0.696 4.652 3.960 -0.007 0.000 0.277 218 G C -2.095 172.220 174.900 -0.976 0.000 1.375 218 G CA -0.649 44.020 45.100 -0.717 0.000 0.962 218 G HN 0.331 nan 8.290 nan 0.000 0.541 219 W N -0.749 120.125 121.300 -0.710 0.000 2.936 219 W HA 0.660 5.316 4.660 -0.006 0.000 0.338 219 W C 0.121 176.567 176.519 -0.121 0.000 1.121 219 W CA -1.117 56.049 57.345 -0.299 0.000 1.209 219 W CB 1.722 31.172 29.460 -0.017 0.000 1.420 219 W HN 0.389 nan 8.180 nan 0.000 0.516 220 R N 2.822 123.457 120.500 0.226 0.000 2.296 220 R HA 0.367 4.703 4.340 -0.007 0.000 0.327 220 R C 0.177 176.474 176.300 -0.005 0.000 1.137 220 R CA -0.011 56.091 56.100 0.004 0.000 1.020 220 R CB -0.050 30.184 30.300 -0.110 0.000 1.110 220 R HN 0.750 nan 8.270 nan 0.000 0.499 221 L N 1.903 123.175 121.223 0.082 0.000 2.590 221 L HA 0.245 4.581 4.340 -0.007 0.000 0.227 221 L C -0.082 177.000 176.870 0.353 0.000 1.099 221 L CA 0.222 55.233 54.840 0.284 0.000 0.872 221 L CB 0.364 42.572 42.059 0.250 0.000 1.088 221 L HN 0.470 nan 8.230 nan 0.000 0.479 222 D N -0.428 120.019 120.400 0.078 0.000 2.278 222 D HA 0.460 5.096 4.640 -0.007 0.000 0.245 222 D C -1.255 175.023 176.300 -0.036 0.000 1.052 222 D CA -0.142 53.971 54.000 0.189 0.000 0.834 222 D CB 2.058 42.943 40.800 0.142 0.000 1.194 222 D HN -0.167 nan 8.370 nan 0.000 0.481 223 Y N 0.243 120.647 120.300 0.173 0.000 2.581 223 Y HA 0.451 4.997 4.550 -0.007 0.000 0.345 223 Y C -0.607 175.331 175.900 0.064 0.000 1.036 223 Y CA -1.117 57.005 58.100 0.036 0.000 1.042 223 Y CB 1.556 39.890 38.460 -0.209 0.000 1.289 223 Y HN 0.232 nan 8.280 nan 0.000 0.471 224 F N 2.164 122.251 119.950 0.228 0.000 2.402 224 F HA 0.562 5.085 4.527 -0.006 0.000 0.355 224 F C -0.989 174.904 175.800 0.155 0.000 1.123 224 F CA -0.620 57.542 58.000 0.271 0.000 1.021 224 F CB 0.742 39.863 39.000 0.201 0.000 1.160 224 F HN 0.254 nan 8.300 nan 0.000 0.451 225 F N 3.152 123.407 119.950 0.509 0.000 2.522 225 F HA 0.731 5.254 4.527 -0.007 0.000 0.324 225 F C -0.207 175.853 175.800 0.432 0.000 1.077 225 F CA -1.027 57.209 58.000 0.393 0.000 0.944 225 F CB 1.929 41.152 39.000 0.371 0.000 1.175 225 F HN 0.189 nan 8.300 nan 0.000 0.468 226 V N 0.018 120.272 119.914 0.567 0.000 3.001 226 V HA 0.569 4.685 4.120 -0.007 0.000 0.314 226 V C -0.754 175.637 176.094 0.495 0.000 1.099 226 V CA -1.214 61.407 62.300 0.534 0.000 0.989 226 V CB 1.768 33.886 31.823 0.493 0.000 1.040 226 V HN 0.791 nan 8.190 nan 0.000 0.434 227 N N 0.650 119.627 118.700 0.462 0.000 2.508 227 N HA 0.035 4.771 4.740 -0.007 0.000 0.264 227 N C 0.563 176.135 175.510 0.104 0.000 1.216 227 N CA 0.215 53.366 53.050 0.168 0.000 0.943 227 N CB 1.711 40.249 38.487 0.086 0.000 1.113 227 N HN 0.946 nan 8.380 nan 0.000 0.447 228 E N 0.982 121.142 120.200 -0.068 0.000 2.147 228 E HA -0.252 4.094 4.350 -0.007 0.000 0.199 228 E C 0.783 177.403 176.600 0.033 0.000 1.005 228 E CA 1.780 58.160 56.400 -0.033 0.000 0.810 228 E CB 0.011 29.649 29.700 -0.103 0.000 0.736 228 E HN 0.732 nan 8.360 nan 0.000 0.460 229 E N -1.299 118.934 120.200 0.055 0.000 2.409 229 E HA -0.092 4.254 4.350 -0.007 0.000 0.198 229 E C 0.892 177.619 176.600 0.212 0.000 1.024 229 E CA 0.534 56.994 56.400 0.100 0.000 0.861 229 E CB -0.079 29.672 29.700 0.085 0.000 0.788 229 E HN 0.291 nan 8.360 nan 0.000 0.521 230 F N 0.563 120.543 119.950 0.050 0.000 2.706 230 F HA 0.209 4.732 4.527 -0.007 0.000 0.308 230 F C 1.565 177.406 175.800 0.069 0.000 1.095 230 F CA -0.120 57.926 58.000 0.077 0.000 1.244 230 F CB 0.356 39.427 39.000 0.117 0.000 1.063 230 F HN -0.139 nan 8.300 nan 0.000 0.582 231 K N -0.400 120.031 120.400 0.052 0.000 2.209 231 K HA -0.048 4.268 4.320 -0.007 0.000 0.204 231 K C 2.015 178.565 176.600 -0.082 0.000 1.048 231 K CA 1.611 57.885 56.287 -0.022 0.000 0.940 231 K CB -1.048 31.451 32.500 -0.002 0.000 0.729 231 K HN 0.250 nan 8.250 nan 0.000 0.451 232 G N 1.363 110.116 108.800 -0.079 0.000 2.559 232 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.216 232 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.216 232 G C 1.273 176.104 174.900 -0.116 0.000 1.126 232 G CA 0.134 45.193 45.100 -0.067 0.000 0.778 232 G HN 0.155 nan 8.290 nan 0.000 0.543 233 K N 0.154 120.391 120.400 -0.272 0.000 2.361 233 K HA 0.107 4.423 4.320 -0.007 0.000 0.196 233 K C 1.078 177.511 176.600 -0.279 0.000 1.039 233 K CA -0.099 55.969 56.287 -0.366 0.000 1.001 233 K CB -0.032 31.988 32.500 -0.800 0.000 0.795 233 K HN 0.288 nan 8.250 nan 0.000 0.495 234 V N 1.540 121.341 119.914 -0.187 0.000 2.455 234 V HA 0.142 4.258 4.120 -0.007 0.000 0.273 234 V C 1.037 177.195 176.094 0.108 0.000 1.045 234 V CA -0.047 62.236 62.300 -0.028 0.000 0.976 234 V CB 1.269 33.131 31.823 0.064 0.000 0.993 234 V HN 0.099 nan 8.190 nan 0.000 0.475 235 K N 4.760 125.153 120.400 -0.011 0.000 2.214 235 K HA 0.330 4.646 4.320 -0.007 0.000 0.201 235 K C 0.795 177.159 176.600 -0.394 0.000 1.049 235 K CA 0.155 56.377 56.287 -0.108 0.000 0.978 235 K CB 0.439 32.875 32.500 -0.107 0.000 0.842 235 K HN 0.723 nan 8.250 nan 0.000 0.474 236 R N -0.241 120.066 120.500 -0.322 0.000 2.651 236 R HA 0.243 4.579 4.340 -0.007 0.000 0.278 236 R C -1.666 174.644 176.300 0.017 0.000 1.010 236 R CA -0.313 55.551 56.100 -0.393 0.000 0.896 236 R CB 2.297 32.458 30.300 -0.232 0.000 1.211 236 R HN -0.092 nan 8.270 nan 0.000 0.456 237 S N 3.457 119.241 115.700 0.141 0.000 2.750 237 S HA 0.567 5.033 4.470 -0.007 0.000 0.276 237 S C -1.763 173.235 174.600 0.663 0.000 1.165 237 S CA -0.685 57.777 58.200 0.438 0.000 1.047 237 S CB 0.414 63.903 63.200 0.481 0.000 1.056 237 S HN 0.557 nan 8.310 nan 0.000 0.481 238 W N 4.448 125.894 121.300 0.242 0.000 3.047 238 W HA 0.824 5.480 4.660 -0.006 0.000 0.341 238 W C -2.063 174.529 176.519 0.123 0.000 1.225 238 W CA -1.214 56.291 57.345 0.267 0.000 1.150 238 W CB 0.642 30.184 29.460 0.136 0.000 1.470 238 W HN 0.403 nan 8.180 nan 0.000 0.578 239 I N 2.570 123.201 120.570 0.102 0.000 2.377 239 I HA 0.204 4.370 4.170 -0.007 0.000 0.293 239 I C -0.427 175.706 176.117 0.025 0.000 0.987 239 I CA -1.132 60.099 61.300 -0.114 0.000 1.185 239 I CB 1.618 39.502 38.000 -0.194 0.000 1.341 239 I HN 0.318 nan 8.210 nan 0.000 0.455 240 L N 5.874 127.050 121.223 -0.078 0.000 2.583 240 L HA 0.162 4.498 4.340 -0.007 0.000 0.239 240 L C 1.509 178.360 176.870 -0.031 0.000 1.347 240 L CA 0.493 55.333 54.840 0.001 0.000 1.246 240 L CB -0.264 41.764 42.059 -0.051 0.000 1.496 240 L HN 0.599 nan 8.230 nan 0.000 0.413 241 S N -0.587 115.144 115.700 0.052 0.000 2.400 241 S HA -0.174 4.292 4.470 -0.007 0.000 0.232 241 S C 1.309 175.884 174.600 -0.043 0.000 1.025 241 S CA 1.291 59.533 58.200 0.070 0.000 0.993 241 S CB -0.064 63.199 63.200 0.105 0.000 0.808 241 S HN 0.581 nan 8.310 nan 0.000 0.478 242 D N 0.823 121.200 120.400 -0.040 0.000 2.347 242 D HA 0.080 4.716 4.640 -0.007 0.000 0.215 242 D C 0.130 176.361 176.300 -0.115 0.000 0.976 242 D CA 0.253 54.213 54.000 -0.066 0.000 0.884 242 D CB -0.007 40.787 40.800 -0.011 0.000 0.915 242 D HN 0.178 nan 8.370 nan 0.000 0.526 243 V N 2.694 122.488 119.914 -0.200 0.000 2.432 243 V HA 0.138 4.254 4.120 -0.007 0.000 0.271 243 V C 0.512 176.431 176.094 -0.293 0.000 1.046 243 V CA -0.249 61.837 62.300 -0.357 0.000 0.945 243 V CB 1.166 32.544 31.823 -0.742 0.000 0.992 243 V HN -0.023 nan 8.190 nan 0.000 0.471 244 M N 2.711 122.228 119.600 -0.137 0.000 2.753 244 M HA 0.706 5.182 4.480 -0.007 0.000 0.299 244 M C 1.171 177.599 176.300 0.214 0.000 1.219 244 M CA -0.104 55.212 55.300 0.027 0.000 0.900 244 M CB 0.955 33.566 32.600 0.018 0.000 1.628 244 M HN 0.813 nan 8.290 nan 0.000 0.502 245 G N 0.034 108.986 108.800 0.252 0.000 2.296 245 G HA2 -0.133 3.822 3.960 -0.007 0.000 0.188 245 G HA3 -0.133 3.822 3.960 -0.007 0.000 0.188 245 G C 0.075 175.144 174.900 0.281 0.000 1.000 245 G CA 0.275 45.540 45.100 0.275 0.000 0.672 245 G HN 0.912 nan 8.290 nan 0.000 0.483 246 S N -0.360 115.574 115.700 0.389 0.000 2.638 246 S HA 0.520 4.986 4.470 -0.007 0.000 0.274 246 S C 0.454 175.241 174.600 0.311 0.000 1.157 246 S CA 0.730 59.149 58.200 0.365 0.000 0.826 246 S CB 1.468 64.872 63.200 0.341 0.000 1.139 246 S HN 0.389 nan 8.310 nan 0.000 0.474 247 D N 0.309 120.761 120.400 0.087 0.000 2.347 247 D HA 0.036 4.672 4.640 -0.007 0.000 0.215 247 D C 0.353 176.701 176.300 0.080 0.000 0.976 247 D CA 0.843 54.688 54.000 -0.258 0.000 0.884 247 D CB -0.389 39.907 40.800 -0.839 0.000 0.915 247 D HN 0.549 nan 8.370 nan 0.000 0.526 248 H N -0.284 119.010 119.070 0.373 0.000 2.502 248 H HA 0.418 4.969 4.556 -0.007 0.000 0.338 248 H C 0.343 175.961 175.328 0.484 0.000 1.155 248 H CA -0.900 55.408 56.048 0.434 0.000 1.237 248 H CB 1.847 31.835 29.762 0.377 0.000 1.534 248 H HN 0.211 nan 8.280 nan 0.000 0.523 249 C N 1.385 120.950 119.300 0.441 0.000 2.407 249 C HA 0.622 5.078 4.460 -0.007 0.000 0.366 249 C C -2.514 172.331 174.990 -0.242 0.000 1.213 249 C CA -2.384 56.655 59.018 0.035 0.000 2.011 249 C CB 1.615 29.441 27.740 0.142 0.000 2.306 249 C HN 0.483 nan 8.230 nan 0.000 0.527 250 P HA 0.515 nan 4.420 nan 0.000 0.276 250 P C -0.584 176.596 177.300 -0.201 0.000 1.244 250 P CA -0.232 62.602 63.100 -0.442 0.000 0.801 250 P CB 0.473 31.823 31.700 -0.584 0.000 1.006 251 I N -2.275 118.242 120.570 -0.088 0.000 2.892 251 I HA 0.918 5.084 4.170 -0.007 0.000 0.306 251 I C -0.340 175.664 176.117 -0.189 0.000 1.078 251 I CA -1.116 60.093 61.300 -0.151 0.000 1.032 251 I CB 2.480 40.469 38.000 -0.018 0.000 1.229 251 I HN 0.330 nan 8.210 nan 0.000 0.435 252 G N 3.380 111.736 108.800 -0.739 0.000 2.519 252 G HA2 0.714 4.670 3.960 -0.007 0.000 0.307 252 G HA3 0.714 4.670 3.960 -0.007 0.000 0.307 252 G C -1.970 172.317 174.900 -1.022 0.000 1.266 252 G CA -0.706 43.602 45.100 -1.320 0.000 0.970 252 G HN 0.649 nan 8.290 nan 0.000 0.481 253 L N 0.025 120.770 121.223 -0.798 0.000 2.464 253 L HA 0.598 4.934 4.340 -0.007 0.000 0.266 253 L C -0.775 176.067 176.870 -0.046 0.000 0.965 253 L CA -0.474 54.069 54.840 -0.494 0.000 0.833 253 L CB 2.239 43.543 42.059 -1.257 0.000 1.296 253 L HN 0.583 nan 8.230 nan 0.000 0.405 254 E N 5.805 126.077 120.200 0.120 0.000 2.165 254 E HA 0.548 4.894 4.350 -0.007 0.000 0.266 254 E C -1.097 175.485 176.600 -0.029 0.000 0.889 254 E CA -0.585 55.852 56.400 0.061 0.000 0.756 254 E CB 2.253 31.986 29.700 0.055 0.000 1.131 254 E HN 0.623 nan 8.360 nan 0.000 0.411 255 I N -0.317 120.227 120.570 -0.044 0.000 2.693 255 I HA 0.519 4.684 4.170 -0.007 0.000 0.303 255 I C -0.570 175.528 176.117 -0.032 0.000 1.025 255 I CA -0.959 60.295 61.300 -0.077 0.000 1.086 255 I CB 1.876 39.801 38.000 -0.124 0.000 1.268 255 I HN 0.371 nan 8.210 nan 0.000 0.440 256 E N 5.869 126.044 120.200 -0.043 0.000 2.218 256 E HA 0.692 5.038 4.350 -0.007 0.000 0.263 256 E C -1.652 174.962 176.600 0.024 0.000 0.879 256 E CA -0.821 55.579 56.400 0.000 0.000 0.762 256 E CB 2.212 31.907 29.700 -0.009 0.000 1.166 256 E HN 0.669 nan 8.360 nan 0.000 0.415 257 L N 0.000 121.272 121.223 0.081 0.000 2.949 257 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 257 L CA 0.000 54.913 54.840 0.121 0.000 0.813 257 L CB 0.000 42.189 42.059 0.216 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502