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 2wc4_1_D DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEK EEDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDAPAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLE 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.903 176.094 -0.318 0.000 1.182 3 V CA 0.000 62.200 62.300 -0.167 0.000 1.235 3 V CB 0.000 31.765 31.823 -0.096 0.000 1.184 4 K N 1.922 122.055 120.400 -0.446 0.000 2.579 4 K HA 0.513 4.832 4.320 -0.002 0.000 0.225 4 K C -0.834 175.549 176.600 -0.361 0.000 0.992 4 K CA -0.561 55.152 56.287 -0.957 0.000 1.018 4 K CB 1.754 33.255 32.500 -1.664 0.000 1.249 4 K HN 0.758 nan 8.250 nan 0.000 0.489 5 K N 2.536 122.978 120.400 0.071 0.000 2.172 5 K HA 0.314 4.633 4.320 -0.002 0.000 0.276 5 K C -0.799 176.020 176.600 0.365 0.000 1.013 5 K CA -0.379 56.063 56.287 0.258 0.000 0.913 5 K CB 0.520 33.127 32.500 0.177 0.000 1.055 5 K HN 0.093 nan 8.250 nan 0.000 0.461 6 F N 3.858 123.921 119.950 0.189 0.000 2.362 6 F HA 0.371 4.897 4.527 -0.002 0.000 0.311 6 F C -1.575 174.240 175.800 0.025 0.000 1.161 6 F CA -2.127 55.886 58.000 0.022 0.000 1.085 6 F CB 0.242 39.050 39.000 -0.320 0.000 1.311 6 F HN 0.531 nan 8.300 nan 0.000 0.524 7 P HA 0.196 nan 4.420 nan 0.000 0.269 7 P C -0.703 176.715 177.300 0.197 0.000 1.215 7 P CA -0.148 63.029 63.100 0.129 0.000 0.780 7 P CB 0.046 31.810 31.700 0.108 0.000 0.898 8 E N 0.878 121.163 120.200 0.141 0.000 2.465 8 E HA 0.332 4.681 4.350 -0.002 0.000 0.260 8 E C 1.373 178.061 176.600 0.146 0.000 0.980 8 E CA 0.300 56.782 56.400 0.136 0.000 0.927 8 E CB -1.235 28.521 29.700 0.093 0.000 0.934 8 E HN 0.899 nan 8.360 nan 0.000 0.459 9 G N 1.321 110.214 108.800 0.154 0.000 2.199 9 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.254 9 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.254 9 G C 0.306 175.272 174.900 0.110 0.000 0.982 9 G CA 0.080 45.252 45.100 0.120 0.000 0.632 9 G HN 1.250 nan 8.290 nan 0.000 0.529 10 F N 0.929 120.869 119.950 -0.015 0.000 2.623 10 F HA 0.438 4.964 4.527 -0.002 0.000 0.383 10 F C 0.614 176.247 175.800 -0.279 0.000 1.077 10 F CA -0.219 57.681 58.000 -0.166 0.000 1.268 10 F CB 0.492 39.361 39.000 -0.219 0.000 1.053 10 F HN 0.132 nan 8.300 nan 0.000 0.571 11 L N 7.861 128.544 121.223 -0.900 0.000 2.265 11 L HA 0.326 4.665 4.340 -0.002 0.000 0.289 11 L C -1.595 174.790 176.870 -0.808 0.000 1.033 11 L CA -0.345 54.147 54.840 -0.579 0.000 0.814 11 L CB 0.303 42.143 42.059 -0.364 0.000 1.203 11 L HN 0.554 nan 8.230 nan 0.000 0.423 12 W N 4.743 125.870 121.300 -0.289 0.000 2.349 12 W HA 0.695 5.354 4.660 -0.002 0.000 0.309 12 W C 0.615 176.947 176.519 -0.311 0.000 1.083 12 W CA -0.425 56.797 57.345 -0.205 0.000 1.224 12 W CB 1.733 31.102 29.460 -0.152 0.000 1.256 12 W HN 0.715 nan 8.180 nan 0.000 0.461 13 G N 1.021 109.656 108.800 -0.275 0.000 2.816 13 G HA2 0.773 4.732 3.960 -0.002 0.000 0.288 13 G HA3 0.773 4.732 3.960 -0.002 0.000 0.288 13 G C -1.264 173.743 174.900 0.178 0.000 1.334 13 G CA -0.943 43.941 45.100 -0.359 0.000 0.978 13 G HN 0.610 nan 8.290 nan 0.000 0.493 14 V N -3.376 116.758 119.914 0.367 0.000 2.925 14 V HA 0.945 5.064 4.120 -0.002 0.000 0.311 14 V C -0.171 176.188 176.094 0.443 0.000 1.104 14 V CA -0.883 61.627 62.300 0.350 0.000 0.954 14 V CB 1.242 33.210 31.823 0.242 0.000 1.022 14 V HN 1.666 nan 8.190 nan 0.000 0.427 15 A N 2.384 125.343 122.820 0.231 0.000 2.374 15 A HA 1.048 5.367 4.320 -0.002 0.000 0.317 15 A C -0.014 177.413 177.584 -0.262 0.000 1.094 15 A CA 0.004 52.112 52.037 0.118 0.000 0.765 15 A CB 1.922 21.094 19.000 0.286 0.000 1.268 15 A HN 1.900 nan 8.150 nan 0.000 0.438 16 T N -1.958 112.489 114.554 -0.179 0.000 2.696 16 T HA 0.903 5.252 4.350 -0.002 0.000 0.291 16 T C -0.437 174.239 174.700 -0.041 0.000 1.095 16 T CA -0.185 61.708 62.100 -0.345 0.000 1.026 16 T CB 1.484 70.262 68.868 -0.150 0.000 1.390 16 T HN 2.216 nan 8.240 nan 0.000 0.513 17 A N 0.314 123.102 122.820 -0.054 0.000 2.515 17 A HA 0.729 5.048 4.320 -0.002 0.000 0.298 17 A C 1.097 178.673 177.584 -0.014 0.000 1.059 17 A CA -0.109 51.820 52.037 -0.180 0.000 0.698 17 A CB 1.331 19.874 19.000 -0.762 0.000 1.289 17 A HN 1.456 nan 8.150 nan 0.000 0.404 18 S N 0.828 116.602 115.700 0.122 0.000 2.353 18 S HA -0.267 4.202 4.470 -0.002 0.000 0.222 18 S C 1.689 176.403 174.600 0.190 0.000 1.035 18 S CA 2.117 60.476 58.200 0.266 0.000 1.025 18 S CB -0.870 62.575 63.200 0.408 0.000 0.902 18 S HN 1.005 nan 8.310 nan 0.000 0.440 19 Y N 2.508 122.861 120.300 0.088 0.000 2.333 19 Y HA -0.022 4.527 4.550 -0.002 0.000 0.290 19 Y C 2.588 178.389 175.900 -0.165 0.000 1.144 19 Y CA 1.568 59.676 58.100 0.014 0.000 1.228 19 Y CB -0.388 38.149 38.460 0.129 0.000 0.985 19 Y HN 0.377 nan 8.280 nan 0.000 0.542 20 Q N -0.558 119.105 119.800 -0.229 0.000 2.311 20 Q HA -0.011 4.328 4.340 -0.002 0.000 0.203 20 Q C 1.886 177.813 176.000 -0.122 0.000 0.954 20 Q CA 1.595 57.228 55.803 -0.283 0.000 0.885 20 Q CB 0.157 28.697 28.738 -0.330 0.000 0.963 20 Q HN 0.757 nan 8.270 nan 0.000 0.471 21 I N -4.363 116.158 120.570 -0.082 0.000 4.433 21 I HA 0.167 4.336 4.170 -0.002 0.000 0.322 21 I C 1.473 177.637 176.117 0.078 0.000 1.284 21 I CA 0.056 61.353 61.300 -0.005 0.000 1.269 21 I CB 0.243 38.195 38.000 -0.080 0.000 1.219 21 I HN -0.121 nan 8.210 nan 0.000 0.436 22 E N 2.386 122.635 120.200 0.082 0.000 2.046 22 E HA 0.199 4.548 4.350 -0.002 0.000 0.190 22 E C 1.367 178.016 176.600 0.082 0.000 0.982 22 E CA 0.930 57.450 56.400 0.200 0.000 0.800 22 E CB -0.167 29.657 29.700 0.207 0.000 0.756 22 E HN 0.638 nan 8.360 nan 0.000 0.449 23 G N 0.540 109.291 108.800 -0.083 0.000 2.752 23 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.234 23 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.234 23 G C 0.066 174.860 174.900 -0.176 0.000 1.367 23 G CA -0.251 44.773 45.100 -0.128 0.000 0.879 23 G HN 0.270 nan 8.290 nan 0.000 0.563 24 S N -0.256 115.340 115.700 -0.174 0.000 3.628 24 S HA -0.154 4.315 4.470 -0.002 0.000 0.373 24 S C -0.429 173.946 174.600 -0.375 0.000 0.968 24 S CA 1.311 59.333 58.200 -0.296 0.000 1.215 24 S CB -0.637 62.282 63.200 -0.469 0.000 0.912 24 S HN 0.972 nan 8.310 nan 0.000 0.495 25 P HA -0.007 nan 4.420 nan 0.000 0.222 25 P C 0.813 177.989 177.300 -0.206 0.000 1.147 25 P CA 0.890 63.910 63.100 -0.134 0.000 0.790 25 P CB 0.073 31.788 31.700 0.026 0.000 0.780 26 L N -1.735 119.346 121.223 -0.236 0.000 2.857 26 L HA 0.359 4.698 4.340 -0.002 0.000 0.249 26 L C 0.980 177.742 176.870 -0.180 0.000 1.172 26 L CA -0.610 54.105 54.840 -0.208 0.000 0.980 26 L CB 0.026 41.957 42.059 -0.213 0.000 1.299 26 L HN -0.186 nan 8.230 nan 0.000 0.535 27 A N -0.062 122.600 122.820 -0.263 0.000 2.445 27 A HA 0.177 4.496 4.320 -0.002 0.000 0.242 27 A C 0.520 178.031 177.584 -0.122 0.000 1.075 27 A CA 0.021 51.926 52.037 -0.221 0.000 0.777 27 A CB 0.041 18.800 19.000 -0.401 0.000 1.013 27 A HN 0.504 nan 8.150 nan 0.000 0.493 28 D N 0.503 120.889 120.400 -0.022 0.000 2.772 28 D HA -0.193 4.446 4.640 -0.002 0.000 0.233 28 D C 0.966 177.284 176.300 0.031 0.000 1.143 28 D CA 2.364 56.388 54.000 0.039 0.000 0.700 28 D CB -1.472 39.400 40.800 0.120 0.000 1.076 28 D HN 1.966 nan 8.370 nan 0.000 0.430 29 G N -1.416 107.385 108.800 0.002 0.000 2.157 29 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.248 29 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.248 29 G C 0.541 175.446 174.900 0.008 0.000 0.979 29 G CA 0.668 45.774 45.100 0.009 0.000 0.650 29 G HN 1.249 nan 8.290 nan 0.000 0.529 30 A N 0.232 123.044 122.820 -0.014 0.000 2.498 30 A HA 0.634 4.953 4.320 -0.002 0.000 0.239 30 A C 1.232 178.801 177.584 -0.025 0.000 1.068 30 A CA 1.074 53.108 52.037 -0.005 0.000 0.766 30 A CB 0.359 19.335 19.000 -0.039 0.000 1.003 30 A HN 1.794 nan 8.150 nan 0.000 0.497 31 G N 0.854 109.654 108.800 -0.000 0.000 2.537 31 G HA2 0.488 4.447 3.960 -0.002 0.000 0.273 31 G HA3 0.488 4.447 3.960 -0.002 0.000 0.273 31 G C 0.194 175.078 174.900 -0.026 0.000 1.189 31 G CA -0.878 44.213 45.100 -0.016 0.000 0.881 31 G HN 0.753 nan 8.290 nan 0.000 0.535 32 M N 1.119 120.700 119.600 -0.033 0.000 2.249 32 M HA 0.149 4.628 4.480 -0.002 0.000 0.340 32 M C 1.029 177.382 176.300 0.089 0.000 1.166 32 M CA 0.059 55.335 55.300 -0.039 0.000 1.115 32 M CB 0.881 33.442 32.600 -0.066 0.000 1.606 32 M HN 0.641 nan 8.290 nan 0.000 0.448 33 S N 2.680 118.465 115.700 0.140 0.000 2.713 33 S HA 0.420 4.889 4.470 -0.002 0.000 0.283 33 S C 0.946 175.679 174.600 0.222 0.000 1.161 33 S CA -0.993 57.326 58.200 0.197 0.000 0.999 33 S CB 0.739 64.081 63.200 0.237 0.000 1.039 33 S HN 0.777 nan 8.310 nan 0.000 0.548 34 I N -2.821 117.887 120.570 0.229 0.000 2.614 34 I HA 0.073 4.242 4.170 -0.002 0.000 0.258 34 I C 1.502 177.625 176.117 0.009 0.000 1.189 34 I CA 0.733 62.136 61.300 0.171 0.000 1.462 34 I CB -0.380 37.680 38.000 0.100 0.000 1.092 34 I HN 0.621 nan 8.210 nan 0.000 0.442 35 W N 0.944 122.233 121.300 -0.018 0.000 2.518 35 W HA -0.037 4.622 4.660 -0.002 0.000 0.273 35 W C 2.659 179.088 176.519 -0.150 0.000 1.247 35 W CA 1.385 58.620 57.345 -0.184 0.000 1.288 35 W CB -0.356 28.745 29.460 -0.598 0.000 1.107 35 W HN 0.266 nan 8.180 nan 0.000 0.586 36 H N 0.079 119.190 119.070 0.068 0.000 2.290 36 H HA -0.198 4.357 4.556 -0.002 0.000 0.298 36 H C 2.407 177.855 175.328 0.199 0.000 1.087 36 H CA 3.155 59.355 56.048 0.253 0.000 1.291 36 H CB -0.443 29.421 29.762 0.171 0.000 1.369 36 H HN 0.002 nan 8.280 nan 0.000 0.492 37 T N -2.142 112.418 114.554 0.009 0.000 2.821 37 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 37 T C 2.026 176.704 174.700 -0.037 0.000 1.046 37 T CA 1.188 63.200 62.100 -0.148 0.000 1.139 37 T CB -0.863 67.759 68.868 -0.410 0.000 0.871 37 T HN 0.305 nan 8.240 nan 0.000 0.454 38 F N 3.249 123.096 119.950 -0.171 0.000 2.113 38 F HA -0.048 4.477 4.527 -0.002 0.000 0.297 38 F C 2.709 178.440 175.800 -0.115 0.000 1.103 38 F CA 1.604 59.469 58.000 -0.226 0.000 1.248 38 F CB -0.532 38.145 39.000 -0.538 0.000 0.999 38 F HN 0.332 nan 8.300 nan 0.000 0.475 39 S N -1.495 114.242 115.700 0.062 0.000 2.453 39 S HA -0.174 4.295 4.470 -0.002 0.000 0.231 39 S C 1.731 176.222 174.600 -0.183 0.000 1.005 39 S CA 1.037 59.261 58.200 0.040 0.000 0.949 39 S CB -0.961 62.431 63.200 0.321 0.000 0.774 39 S HN 0.541 nan 8.310 nan 0.000 0.510 40 H N 1.311 120.286 119.070 -0.158 0.000 2.533 40 H HA 0.224 4.779 4.556 -0.002 0.000 0.271 40 H C -0.209 175.020 175.328 -0.166 0.000 1.000 40 H CA 0.520 56.456 56.048 -0.187 0.000 1.149 40 H CB -0.045 29.533 29.762 -0.308 0.000 1.375 40 H HN 0.379 nan 8.280 nan 0.000 0.582 41 T N 3.624 118.105 114.554 -0.123 0.000 2.733 41 T HA 0.199 4.548 4.350 -0.002 0.000 0.294 41 T C -2.322 172.277 174.700 -0.168 0.000 0.956 41 T CA -1.425 60.586 62.100 -0.149 0.000 0.987 41 T CB 1.619 70.362 68.868 -0.208 0.000 0.920 41 T HN 0.065 nan 8.240 nan 0.000 0.470 42 P HA 0.197 nan 4.420 nan 0.000 0.264 42 P C 1.087 178.323 177.300 -0.107 0.000 1.183 42 P CA 0.910 63.959 63.100 -0.086 0.000 0.763 42 P CB 0.277 31.946 31.700 -0.052 0.000 0.807 43 G N 2.900 111.644 108.800 -0.093 0.000 2.175 43 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.244 43 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.244 43 G C 1.134 175.966 174.900 -0.112 0.000 0.982 43 G CA 0.014 45.067 45.100 -0.079 0.000 0.641 43 G HN 0.485 nan 8.290 nan 0.000 0.527 44 N N -0.399 118.166 118.700 -0.224 0.000 2.395 44 N HA 0.223 4.962 4.740 -0.002 0.000 0.175 44 N C 0.547 175.988 175.510 -0.114 0.000 1.029 44 N CA 1.240 54.076 53.050 -0.356 0.000 0.897 44 N CB 0.523 38.348 38.487 -1.105 0.000 0.991 44 N HN 0.414 nan 8.380 nan 0.000 0.441 45 V N 0.969 120.863 119.914 -0.033 0.000 2.656 45 V HA 0.231 4.350 4.120 -0.002 0.000 0.307 45 V C 0.189 176.320 176.094 0.062 0.000 1.051 45 V CA -1.239 61.126 62.300 0.108 0.000 0.893 45 V CB 2.594 34.560 31.823 0.239 0.000 0.999 45 V HN -0.087 nan 8.190 nan 0.000 0.426 46 K N 3.429 123.864 120.400 0.057 0.000 2.524 46 K HA -0.005 4.314 4.320 -0.002 0.000 0.279 46 K C 0.887 177.509 176.600 0.037 0.000 0.993 46 K CA 0.702 57.010 56.287 0.034 0.000 1.030 46 K CB -0.005 32.506 32.500 0.017 0.000 0.891 46 K HN 0.786 nan 8.250 nan 0.000 0.488 47 N N 2.019 120.739 118.700 0.032 0.000 2.732 47 N HA -0.223 4.516 4.740 -0.002 0.000 0.250 47 N C 0.492 176.026 175.510 0.040 0.000 1.097 47 N CA 1.342 54.415 53.050 0.038 0.000 0.812 47 N CB -1.584 36.933 38.487 0.050 0.000 1.148 47 N HN 0.987 nan 8.380 nan 0.000 0.572 48 G N -0.220 108.599 108.800 0.032 0.000 2.203 48 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.263 48 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.263 48 G C -0.221 174.705 174.900 0.043 0.000 1.012 48 G CA 0.584 45.694 45.100 0.017 0.000 0.749 48 G HN 0.528 nan 8.290 nan 0.000 0.512 49 D N 0.551 121.019 120.400 0.112 0.000 2.423 49 D HA 0.491 5.130 4.640 -0.002 0.000 0.238 49 D C 1.172 177.607 176.300 0.225 0.000 1.142 49 D CA 1.400 55.526 54.000 0.209 0.000 0.884 49 D CB 1.090 42.038 40.800 0.248 0.000 1.199 49 D HN 0.614 nan 8.370 nan 0.000 0.438 50 T N -2.782 111.829 114.554 0.095 0.000 2.838 50 T HA 0.589 4.938 4.350 -0.002 0.000 0.292 50 T C 0.866 175.243 174.700 -0.539 0.000 1.113 50 T CA -0.821 61.154 62.100 -0.207 0.000 1.008 50 T CB 1.530 70.165 68.868 -0.389 0.000 1.259 50 T HN 0.172 nan 8.240 nan 0.000 0.520 51 G N -0.178 108.152 108.800 -0.783 0.000 3.262 51 G HA2 0.162 4.120 3.960 -0.002 0.000 0.228 51 G HA3 0.162 4.120 3.960 -0.002 0.000 0.228 51 G C 0.504 175.134 174.900 -0.450 0.000 1.197 51 G CA -0.151 44.336 45.100 -1.020 0.000 0.819 51 G HN 0.738 nan 8.290 nan 0.000 0.531 52 D N 0.167 120.479 120.400 -0.147 0.000 2.144 52 D HA -0.092 4.547 4.640 -0.002 0.000 0.199 52 D C 2.411 178.669 176.300 -0.069 0.000 0.984 52 D CA 0.860 54.856 54.000 -0.006 0.000 0.834 52 D CB 0.332 41.191 40.800 0.097 0.000 0.955 52 D HN 0.291 nan 8.370 nan 0.000 0.465 53 V N -0.431 119.427 119.914 -0.093 0.000 2.854 53 V HA 0.353 4.472 4.120 -0.002 0.000 0.236 53 V C 1.360 177.403 176.094 -0.085 0.000 1.157 53 V CA 0.609 62.859 62.300 -0.083 0.000 1.187 53 V CB -0.255 31.513 31.823 -0.091 0.000 0.949 53 V HN 0.309 nan 8.190 nan 0.000 0.488 54 A N 0.249 123.001 122.820 -0.113 0.000 5.391 54 A HA -0.377 3.942 4.320 -0.002 0.000 0.315 54 A C 1.417 179.023 177.584 0.037 0.000 1.874 54 A CA 1.828 53.864 52.037 -0.002 0.000 0.714 54 A CB -2.045 16.949 19.000 -0.009 0.000 1.335 54 A HN 0.690 nan 8.150 nan 0.000 0.382 55 C N 0.021 119.400 119.300 0.133 0.000 2.613 55 C HA 0.443 4.902 4.460 -0.002 0.000 0.273 55 C C 1.052 176.118 174.990 0.126 0.000 1.304 55 C CA 0.982 60.092 59.018 0.154 0.000 1.702 55 C CB -1.315 26.508 27.740 0.138 0.000 1.792 55 C HN 1.063 nan 8.230 nan 0.000 0.588 56 D N 0.271 120.736 120.400 0.107 0.000 2.737 56 D HA -0.271 4.368 4.640 -0.002 0.000 0.233 56 D C 0.683 177.099 176.300 0.194 0.000 1.155 56 D CA 1.028 55.100 54.000 0.120 0.000 0.667 56 D CB -1.469 39.373 40.800 0.070 0.000 1.060 56 D HN 0.758 nan 8.370 nan 0.000 0.427 57 H N -1.468 117.692 119.070 0.150 0.000 2.491 57 H HA -0.104 4.451 4.556 -0.002 0.000 0.290 57 H C 1.699 177.262 175.328 0.392 0.000 1.050 57 H CA 1.838 58.022 56.048 0.227 0.000 1.309 57 H CB -0.166 29.726 29.762 0.217 0.000 1.392 57 H HN 0.435 nan 8.280 nan 0.000 0.554 58 Y N 0.728 121.147 120.300 0.199 0.000 2.193 58 Y HA -0.262 4.287 4.550 -0.002 0.000 0.285 58 Y C 1.648 177.686 175.900 0.229 0.000 1.166 58 Y CA 2.027 60.140 58.100 0.021 0.000 1.181 58 Y CB -0.113 38.222 38.460 -0.209 0.000 0.976 58 Y HN 0.372 nan 8.280 nan 0.000 0.520 59 N N -0.826 117.993 118.700 0.199 0.000 2.414 59 N HA 0.058 4.797 4.740 -0.002 0.000 0.177 59 N C 1.021 176.500 175.510 -0.052 0.000 1.062 59 N CA 0.559 53.666 53.050 0.095 0.000 0.890 59 N CB 0.080 38.611 38.487 0.073 0.000 1.070 59 N HN 0.371 nan 8.380 nan 0.000 0.454 60 R N 0.770 121.227 120.500 -0.070 0.000 2.468 60 R HA 0.131 4.470 4.340 -0.002 0.000 0.280 60 R C 1.550 177.645 176.300 -0.342 0.000 0.963 60 R CA -0.296 55.681 56.100 -0.206 0.000 1.083 60 R CB -0.006 30.251 30.300 -0.071 0.000 1.200 60 R HN 0.340 nan 8.270 nan 0.000 0.541 61 W N 1.569 122.630 121.300 -0.398 0.000 2.325 61 W HA -0.201 4.458 4.660 -0.002 0.000 0.299 61 W C 1.128 177.458 176.519 -0.315 0.000 1.215 61 W CA 0.802 57.749 57.345 -0.663 0.000 1.244 61 W CB -0.692 28.295 29.460 -0.789 0.000 1.140 61 W HN 0.003 nan 8.180 nan 0.000 0.523 62 K N 1.164 120.782 120.400 -1.303 0.000 2.026 62 K HA -0.261 4.058 4.320 -0.002 0.000 0.208 62 K C 2.325 178.659 176.600 -0.442 0.000 1.048 62 K CA 2.143 57.858 56.287 -0.953 0.000 0.929 62 K CB -0.454 31.336 32.500 -1.184 0.000 0.713 62 K HN 0.192 nan 8.250 nan 0.000 0.439 63 E N 0.506 120.471 120.200 -0.391 0.000 2.058 63 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 63 E C 1.332 177.841 176.600 -0.151 0.000 0.997 63 E CA 1.814 58.079 56.400 -0.225 0.000 0.801 63 E CB -0.002 29.587 29.700 -0.185 0.000 0.746 63 E HN 0.293 nan 8.360 nan 0.000 0.450 64 D N 0.567 120.899 120.400 -0.113 0.000 2.123 64 D HA -0.166 4.473 4.640 -0.002 0.000 0.196 64 D C 2.099 178.327 176.300 -0.120 0.000 0.992 64 D CA 1.140 55.106 54.000 -0.057 0.000 0.833 64 D CB -0.259 40.605 40.800 0.106 0.000 0.954 64 D HN 0.363 nan 8.370 nan 0.000 0.455 65 I N 0.973 121.470 120.570 -0.123 0.000 2.361 65 I HA -0.208 3.961 4.170 -0.002 0.000 0.251 65 I C 2.144 178.191 176.117 -0.115 0.000 1.133 65 I CA 0.989 62.200 61.300 -0.148 0.000 1.413 65 I CB -0.237 37.719 38.000 -0.072 0.000 1.073 65 I HN -0.041 nan 8.210 nan 0.000 0.424 66 E N 0.904 121.036 120.200 -0.113 0.000 2.204 66 E HA -0.178 4.170 4.350 -0.002 0.000 0.195 66 E C 2.232 178.787 176.600 -0.075 0.000 0.990 66 E CA 1.063 57.409 56.400 -0.091 0.000 0.821 66 E CB -0.013 29.624 29.700 -0.104 0.000 0.750 66 E HN 0.522 nan 8.360 nan 0.000 0.477 67 I N 0.705 121.224 120.570 -0.085 0.000 2.286 67 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 67 I C 2.222 178.298 176.117 -0.067 0.000 1.104 67 I CA 0.863 62.120 61.300 -0.072 0.000 1.397 67 I CB -0.190 37.763 38.000 -0.079 0.000 1.072 67 I HN 0.099 nan 8.210 nan 0.000 0.417 68 I N 0.736 121.251 120.570 -0.091 0.000 2.163 68 I HA -0.339 3.830 4.170 -0.002 0.000 0.243 68 I C 2.640 178.734 176.117 -0.038 0.000 1.085 68 I CA 1.744 63.001 61.300 -0.071 0.000 1.347 68 I CB -0.541 37.384 38.000 -0.126 0.000 1.044 68 I HN 0.321 nan 8.210 nan 0.000 0.408 69 E N 1.586 121.760 120.200 -0.043 0.000 2.058 69 E HA -0.302 4.047 4.350 -0.002 0.000 0.194 69 E C 2.274 178.861 176.600 -0.021 0.000 0.997 69 E CA 1.566 57.950 56.400 -0.025 0.000 0.801 69 E CB -0.036 29.647 29.700 -0.028 0.000 0.746 69 E HN 0.300 nan 8.360 nan 0.000 0.450 70 K N 0.172 120.559 120.400 -0.022 0.000 2.097 70 K HA -0.112 4.207 4.320 -0.002 0.000 0.206 70 K C 2.069 178.670 176.600 0.002 0.000 1.049 70 K CA 1.043 57.327 56.287 -0.007 0.000 0.933 70 K CB -0.024 32.476 32.500 -0.000 0.000 0.717 70 K HN 0.247 nan 8.250 nan 0.000 0.442 71 L N -0.546 120.671 121.223 -0.010 0.000 2.554 71 L HA 0.070 4.408 4.340 -0.002 0.000 0.226 71 L C 1.165 178.007 176.870 -0.048 0.000 1.137 71 L CA 0.575 55.407 54.840 -0.014 0.000 0.863 71 L CB -0.035 42.016 42.059 -0.013 0.000 0.985 71 L HN 0.490 nan 8.230 nan 0.000 0.451 72 G N 0.373 109.149 108.800 -0.039 0.000 2.143 72 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.248 72 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.248 72 G C 0.247 175.114 174.900 -0.055 0.000 0.991 72 G CA 0.098 45.168 45.100 -0.049 0.000 0.689 72 G HN 0.119 nan 8.290 nan 0.000 0.522 73 V N 0.319 120.214 119.914 -0.033 0.000 2.637 73 V HA 0.276 4.394 4.120 -0.002 0.000 0.296 73 V C 1.590 177.711 176.094 0.044 0.000 1.046 73 V CA 0.850 63.149 62.300 -0.002 0.000 1.066 73 V CB 1.378 33.246 31.823 0.075 0.000 0.968 73 V HN 0.248 nan 8.190 nan 0.000 0.483 74 K N 2.273 122.711 120.400 0.062 0.000 2.379 74 K HA 0.498 4.817 4.320 -0.002 0.000 0.194 74 K C 0.351 177.008 176.600 0.095 0.000 1.031 74 K CA 0.657 56.988 56.287 0.074 0.000 1.037 74 K CB 0.896 33.446 32.500 0.083 0.000 0.824 74 K HN 0.931 nan 8.250 nan 0.000 0.516 75 A N 0.174 123.050 122.820 0.094 0.000 2.549 75 A HA 0.721 5.040 4.320 -0.002 0.000 0.297 75 A C -1.944 175.861 177.584 0.368 0.000 1.061 75 A CA -0.679 51.473 52.037 0.191 0.000 0.690 75 A CB 1.209 20.230 19.000 0.034 0.000 1.287 75 A HN 0.266 nan 8.150 nan 0.000 0.402 76 Y N 1.639 122.139 120.300 0.333 0.000 2.332 76 Y HA 0.554 5.103 4.550 -0.002 0.000 0.326 76 Y C -0.018 176.149 175.900 0.445 0.000 0.978 76 Y CA -0.986 57.322 58.100 0.348 0.000 1.205 76 Y CB 1.170 39.774 38.460 0.240 0.000 1.131 76 Y HN 0.771 nan 8.280 nan 0.000 0.462 77 R N 7.309 127.888 120.500 0.133 0.000 2.216 77 R HA 0.474 4.813 4.340 -0.002 0.000 0.332 77 R C -1.523 174.547 176.300 -0.382 0.000 1.056 77 R CA -0.124 55.837 56.100 -0.231 0.000 0.901 77 R CB 0.058 30.039 30.300 -0.531 0.000 1.039 77 R HN 0.563 nan 8.270 nan 0.000 0.456 78 F N 0.974 120.575 119.950 -0.581 0.000 2.650 78 F HA 0.657 5.183 4.527 -0.002 0.000 0.320 78 F C -1.016 174.659 175.800 -0.208 0.000 1.091 78 F CA -1.163 56.544 58.000 -0.488 0.000 0.962 78 F CB 1.316 39.908 39.000 -0.680 0.000 1.363 78 F HN 0.397 nan 8.300 nan 0.000 0.482 79 S N 1.040 116.761 115.700 0.035 0.000 2.600 79 S HA 0.798 5.267 4.470 -0.002 0.000 0.300 79 S C -1.101 173.563 174.600 0.107 0.000 1.087 79 S CA -0.745 57.453 58.200 -0.003 0.000 0.965 79 S CB 1.517 64.779 63.200 0.102 0.000 1.089 79 S HN 0.739 nan 8.310 nan 0.000 0.496 80 I N 2.131 122.704 120.570 0.004 0.000 2.377 80 I HA 0.317 4.486 4.170 -0.002 0.000 0.293 80 I C 0.308 176.588 176.117 0.271 0.000 0.987 80 I CA -0.602 60.620 61.300 -0.129 0.000 1.185 80 I CB 2.021 39.840 38.000 -0.301 0.000 1.341 80 I HN 0.764 nan 8.210 nan 0.000 0.455 81 S N 6.253 122.205 115.700 0.420 0.000 2.430 81 S HA -0.001 4.468 4.470 -0.002 0.000 0.282 81 S C 0.834 175.719 174.600 0.475 0.000 1.186 81 S CA -0.353 58.136 58.200 0.481 0.000 1.060 81 S CB 0.192 63.688 63.200 0.492 0.000 0.966 81 S HN 0.690 nan 8.310 nan 0.000 0.501 82 W N 7.557 128.948 121.300 0.152 0.000 2.318 82 W HA -0.030 4.628 4.660 -0.002 0.000 0.313 82 W C -1.371 175.090 176.519 -0.097 0.000 1.221 82 W CA 1.270 58.437 57.345 -0.296 0.000 1.266 82 W CB -1.647 27.495 29.460 -0.530 0.000 1.150 82 W HN 0.628 nan 8.180 nan 0.000 0.496 83 P HA -0.101 nan 4.420 nan 0.000 0.233 83 P C 1.461 178.867 177.300 0.175 0.000 1.167 83 P CA 1.322 64.500 63.100 0.131 0.000 0.770 83 P CB -0.269 31.465 31.700 0.057 0.000 0.837 84 R N -0.528 120.128 120.500 0.260 0.000 2.115 84 R HA -0.019 4.320 4.340 -0.002 0.000 0.230 84 R C 2.050 178.532 176.300 0.304 0.000 1.111 84 R CA 1.005 57.270 56.100 0.276 0.000 0.976 84 R CB -0.307 30.238 30.300 0.407 0.000 0.870 84 R HN 0.229 nan 8.270 nan 0.000 0.445 85 I N 0.140 120.920 120.570 0.351 0.000 2.556 85 I HA -0.008 4.160 4.170 -0.002 0.000 0.251 85 I C 0.858 177.125 176.117 0.250 0.000 1.105 85 I CA 0.899 62.401 61.300 0.336 0.000 1.436 85 I CB -0.263 37.992 38.000 0.425 0.000 1.139 85 I HN 0.013 nan 8.210 nan 0.000 0.438 86 L N 1.759 123.141 121.223 0.265 0.000 2.384 86 L HA 0.286 4.625 4.340 -0.002 0.000 0.261 86 L C -1.791 175.145 176.870 0.110 0.000 1.024 86 L CA -1.228 53.729 54.840 0.195 0.000 0.899 86 L CB 1.673 43.895 42.059 0.271 0.000 1.243 86 L HN -0.152 nan 8.230 nan 0.000 0.449 87 P HA -0.158 nan 4.420 nan 0.000 0.218 87 P C 0.650 177.925 177.300 -0.042 0.000 1.148 87 P CA 1.302 64.414 63.100 0.019 0.000 0.822 87 P CB 0.325 32.038 31.700 0.022 0.000 0.784 88 E N -2.206 117.960 120.200 -0.058 0.000 2.476 88 E HA 0.230 4.579 4.350 -0.002 0.000 0.196 88 E C 1.347 177.815 176.600 -0.220 0.000 1.029 88 E CA 0.364 56.688 56.400 -0.127 0.000 0.896 88 E CB -0.072 29.567 29.700 -0.102 0.000 1.012 88 E HN 0.135 nan 8.360 nan 0.000 0.475 89 G N 1.552 110.235 108.800 -0.195 0.000 2.579 89 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.222 89 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.222 89 G C 0.715 175.639 174.900 0.041 0.000 1.201 89 G CA 0.570 45.496 45.100 -0.291 0.000 0.710 89 G HN 0.413 nan 8.290 nan 0.000 0.516 90 T N -2.418 112.094 114.554 -0.070 0.000 2.888 90 T HA 0.865 5.214 4.350 -0.002 0.000 0.288 90 T C 1.175 175.882 174.700 0.013 0.000 1.063 90 T CA 0.827 62.942 62.100 0.026 0.000 1.010 90 T CB 2.002 70.851 68.868 -0.031 0.000 1.214 90 T HN 2.391 nan 8.240 nan 0.000 0.533 91 G N 1.748 110.570 108.800 0.038 0.000 2.603 91 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.245 91 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.245 91 G C -0.230 174.690 174.900 0.034 0.000 1.195 91 G CA -0.126 44.987 45.100 0.023 0.000 0.953 91 G HN 1.293 nan 8.290 nan 0.000 0.566 92 R N 0.064 120.579 120.500 0.026 0.000 2.522 92 R HA 0.496 4.835 4.340 -0.002 0.000 0.284 92 R C -0.159 176.173 176.300 0.053 0.000 1.032 92 R CA -0.385 55.735 56.100 0.033 0.000 1.049 92 R CB 0.793 31.109 30.300 0.025 0.000 0.956 92 R HN 0.468 nan 8.270 nan 0.000 0.422 93 V N 3.093 123.041 119.914 0.057 0.000 2.465 93 V HA 0.037 4.155 4.120 -0.002 0.000 0.279 93 V C 0.162 176.306 176.094 0.084 0.000 1.045 93 V CA -0.736 61.611 62.300 0.078 0.000 0.938 93 V CB 1.167 33.027 31.823 0.061 0.000 0.986 93 V HN 0.787 nan 8.190 nan 0.000 0.467 94 N N 3.462 122.230 118.700 0.114 0.000 2.415 94 N HA 0.091 4.829 4.740 -0.002 0.000 0.246 94 N C 0.831 176.423 175.510 0.136 0.000 1.078 94 N CA -0.055 53.065 53.050 0.116 0.000 0.942 94 N CB 1.304 39.870 38.487 0.132 0.000 1.140 94 N HN 0.678 nan 8.380 nan 0.000 0.501 95 Q N 3.877 123.742 119.800 0.109 0.000 2.135 95 Q HA -0.121 4.218 4.340 -0.002 0.000 0.204 95 Q C 1.067 177.154 176.000 0.144 0.000 0.981 95 Q CA 1.860 57.732 55.803 0.115 0.000 0.856 95 Q CB 0.094 28.882 28.738 0.083 0.000 0.902 95 Q HN 0.605 nan 8.270 nan 0.000 0.425 96 K N -1.017 119.463 120.400 0.135 0.000 2.147 96 K HA -0.073 4.246 4.320 -0.002 0.000 0.205 96 K C 1.911 178.635 176.600 0.206 0.000 1.049 96 K CA 0.940 57.315 56.287 0.146 0.000 0.936 96 K CB -0.393 32.181 32.500 0.123 0.000 0.722 96 K HN 0.428 nan 8.250 nan 0.000 0.446 97 G N 1.405 110.349 108.800 0.241 0.000 2.421 97 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.216 97 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.216 97 G C 1.448 176.637 174.900 0.480 0.000 1.171 97 G CA 0.546 45.859 45.100 0.357 0.000 0.775 97 G HN 0.105 nan 8.290 nan 0.000 0.543 98 L N 0.572 122.046 121.223 0.417 0.000 2.012 98 L HA -0.114 4.225 4.340 -0.002 0.000 0.210 98 L C 2.599 179.712 176.870 0.406 0.000 1.073 98 L CA 1.395 56.536 54.840 0.501 0.000 0.748 98 L CB -0.480 41.752 42.059 0.289 0.000 0.891 98 L HN 0.126 nan 8.230 nan 0.000 0.431 99 D N -0.308 120.239 120.400 0.245 0.000 2.149 99 D HA -0.231 4.408 4.640 -0.002 0.000 0.198 99 D C 1.876 178.189 176.300 0.021 0.000 0.990 99 D CA 1.258 55.335 54.000 0.129 0.000 0.839 99 D CB -0.256 40.601 40.800 0.094 0.000 0.948 99 D HN 0.236 nan 8.370 nan 0.000 0.460 100 F N 0.645 120.515 119.950 -0.132 0.000 2.102 100 F HA -0.227 4.299 4.527 -0.002 0.000 0.298 100 F C 1.985 177.458 175.800 -0.545 0.000 1.105 100 F CA 1.310 59.044 58.000 -0.443 0.000 1.239 100 F CB -0.631 38.080 39.000 -0.482 0.000 0.991 100 F HN -0.076 nan 8.300 nan 0.000 0.474 101 Y N 0.292 120.440 120.300 -0.253 0.000 2.373 101 Y HA -0.105 4.444 4.550 -0.002 0.000 0.293 101 Y C 2.421 178.006 175.900 -0.525 0.000 1.129 101 Y CA 1.131 58.938 58.100 -0.489 0.000 1.226 101 Y CB -1.121 37.165 38.460 -0.289 0.000 1.000 101 Y HN 0.094 nan 8.280 nan 0.000 0.549 102 N N 0.376 118.997 118.700 -0.133 0.000 2.104 102 N HA -0.158 4.581 4.740 -0.002 0.000 0.190 102 N C 1.869 177.265 175.510 -0.190 0.000 1.024 102 N CA 1.177 54.191 53.050 -0.060 0.000 0.853 102 N CB -0.239 38.334 38.487 0.144 0.000 1.008 102 N HN 0.371 nan 8.380 nan 0.000 0.424 103 R N 0.351 120.637 120.500 -0.356 0.000 2.075 103 R HA 0.045 4.384 4.340 -0.002 0.000 0.232 103 R C 2.301 178.270 176.300 -0.553 0.000 1.126 103 R CA 0.734 56.559 56.100 -0.459 0.000 0.963 103 R CB -0.233 29.660 30.300 -0.679 0.000 0.858 103 R HN 0.233 nan 8.270 nan 0.000 0.435 104 I N 0.547 120.648 120.570 -0.781 0.000 2.179 104 I HA -0.306 3.863 4.170 -0.002 0.000 0.242 104 I C 2.210 178.158 176.117 -0.281 0.000 1.088 104 I CA 1.399 62.349 61.300 -0.583 0.000 1.357 104 I CB -0.183 37.365 38.000 -0.753 0.000 1.051 104 I HN 0.134 nan 8.210 nan 0.000 0.409 105 I N 0.512 120.940 120.570 -0.237 0.000 2.179 105 I HA -0.326 3.843 4.170 -0.002 0.000 0.242 105 I C 2.080 178.181 176.117 -0.026 0.000 1.088 105 I CA 1.454 62.708 61.300 -0.077 0.000 1.357 105 I CB -0.468 37.486 38.000 -0.076 0.000 1.051 105 I HN 0.241 nan 8.210 nan 0.000 0.409 106 D N 0.251 120.626 120.400 -0.040 0.000 2.117 106 D HA -0.137 4.502 4.640 -0.002 0.000 0.197 106 D C 2.237 178.549 176.300 0.020 0.000 0.987 106 D CA 1.556 55.559 54.000 0.005 0.000 0.829 106 D CB -0.359 40.444 40.800 0.006 0.000 0.961 106 D HN 0.281 nan 8.370 nan 0.000 0.460 107 T N 1.269 115.834 114.554 0.018 0.000 2.708 107 T HA -0.069 4.280 4.350 -0.002 0.000 0.266 107 T C 2.274 177.002 174.700 0.047 0.000 1.037 107 T CA 0.490 62.629 62.100 0.064 0.000 1.146 107 T CB -0.342 68.631 68.868 0.174 0.000 0.865 107 T HN 0.102 nan 8.240 nan 0.000 0.435 108 L N 0.286 121.531 121.223 0.037 0.000 2.021 108 L HA -0.157 4.182 4.340 -0.002 0.000 0.215 108 L C 2.428 179.336 176.870 0.064 0.000 1.074 108 L CA 1.033 55.909 54.840 0.060 0.000 0.760 108 L CB -0.600 41.521 42.059 0.104 0.000 0.889 108 L HN 0.214 nan 8.230 nan 0.000 0.433 109 L N -0.420 120.839 121.223 0.059 0.000 2.056 109 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 109 L C 2.479 179.378 176.870 0.048 0.000 1.078 109 L CA 1.624 56.499 54.840 0.059 0.000 0.749 109 L CB -0.772 41.321 42.059 0.056 0.000 0.901 109 L HN 0.235 nan 8.230 nan 0.000 0.433 110 E N -0.537 119.688 120.200 0.042 0.000 2.160 110 E HA -0.224 4.125 4.350 -0.002 0.000 0.195 110 E C 1.545 178.163 176.600 0.030 0.000 0.991 110 E CA 1.129 57.550 56.400 0.034 0.000 0.810 110 E CB -0.040 29.680 29.700 0.032 0.000 0.742 110 E HN 0.422 nan 8.360 nan 0.000 0.466 111 K N -0.759 119.660 120.400 0.031 0.000 2.417 111 K HA 0.142 4.461 4.320 -0.002 0.000 0.196 111 K C 0.681 177.300 176.600 0.032 0.000 1.023 111 K CA 0.408 56.710 56.287 0.024 0.000 1.122 111 K CB 1.001 33.508 32.500 0.013 0.000 0.850 111 K HN 0.198 nan 8.250 nan 0.000 0.521 112 G N 1.828 110.654 108.800 0.044 0.000 2.136 112 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.242 112 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.242 112 G C -0.024 174.917 174.900 0.068 0.000 0.989 112 G CA -0.196 44.934 45.100 0.051 0.000 0.682 112 G HN 0.258 nan 8.290 nan 0.000 0.522 113 I N 1.298 121.917 120.570 0.082 0.000 2.377 113 I HA 0.347 4.516 4.170 -0.002 0.000 0.293 113 I C 0.455 176.666 176.117 0.157 0.000 0.987 113 I CA -0.653 60.718 61.300 0.118 0.000 1.185 113 I CB 1.804 39.876 38.000 0.120 0.000 1.341 113 I HN -0.016 nan 8.210 nan 0.000 0.455 114 T N 7.876 122.544 114.554 0.190 0.000 2.729 114 T HA 0.244 4.593 4.350 -0.002 0.000 0.296 114 T C -2.347 172.538 174.700 0.309 0.000 0.928 114 T CA -1.071 61.161 62.100 0.219 0.000 1.045 114 T CB 0.505 69.524 68.868 0.251 0.000 0.902 114 T HN 0.360 nan 8.240 nan 0.000 0.500 115 P HA 0.311 nan 4.420 nan 0.000 0.276 115 P C -1.040 176.318 177.300 0.097 0.000 1.235 115 P CA -0.469 62.787 63.100 0.260 0.000 0.772 115 P CB 0.457 32.273 31.700 0.193 0.000 0.871 116 F N 2.364 122.210 119.950 -0.173 0.000 2.403 116 F HA 0.227 4.753 4.527 -0.002 0.000 0.355 116 F C 0.109 175.515 175.800 -0.655 0.000 1.119 116 F CA -0.770 56.997 58.000 -0.388 0.000 1.007 116 F CB 1.575 40.341 39.000 -0.390 0.000 1.194 116 F HN -0.005 nan 8.300 nan 0.000 0.443 117 V N 3.495 122.958 119.914 -0.751 0.000 2.383 117 V HA 0.283 4.402 4.120 -0.002 0.000 0.275 117 V C 0.098 175.916 176.094 -0.460 0.000 1.036 117 V CA -0.536 61.195 62.300 -0.948 0.000 0.889 117 V CB 1.395 32.480 31.823 -1.230 0.000 0.985 117 V HN 0.686 nan 8.190 nan 0.000 0.459 118 T N 6.868 121.217 114.554 -0.343 0.000 2.729 118 T HA 0.373 4.722 4.350 -0.002 0.000 0.296 118 T C 1.413 176.132 174.700 0.033 0.000 0.928 118 T CA -0.122 61.937 62.100 -0.068 0.000 1.045 118 T CB 0.782 69.664 68.868 0.023 0.000 0.902 118 T HN 0.422 nan 8.240 nan 0.000 0.500 119 I N 1.785 122.453 120.570 0.163 0.000 2.252 119 I HA -0.067 4.102 4.170 -0.002 0.000 0.245 119 I C 0.415 176.835 176.117 0.505 0.000 1.102 119 I CA 1.220 62.643 61.300 0.206 0.000 1.385 119 I CB 0.083 38.135 38.000 0.086 0.000 1.064 119 I HN 0.553 nan 8.210 nan 0.000 0.414 120 Y N -0.012 120.550 120.300 0.437 0.000 2.349 120 Y HA 0.341 4.890 4.550 -0.002 0.000 0.324 120 Y C -0.382 175.765 175.900 0.411 0.000 1.005 120 Y CA -0.953 57.491 58.100 0.573 0.000 1.240 120 Y CB 0.622 39.532 38.460 0.749 0.000 1.117 120 Y HN 0.020 nan 8.280 nan 0.000 0.463 121 H N 6.219 125.204 119.070 -0.143 0.000 2.500 121 H HA 0.221 4.776 4.556 -0.002 0.000 0.243 121 H C -0.832 174.245 175.328 -0.419 0.000 1.318 121 H CA -0.073 55.758 56.048 -0.361 0.000 1.077 121 H CB 0.060 29.673 29.762 -0.249 0.000 1.748 121 H HN 0.835 nan 8.280 nan 0.000 0.556 122 W N -0.289 120.494 121.300 -0.863 0.000 0.993 122 W HA -0.202 4.457 4.660 -0.002 0.000 0.236 122 W C -0.377 176.140 176.519 -0.004 0.000 0.980 122 W CA 0.537 57.596 57.345 -0.475 0.000 0.372 122 W CB -2.006 27.231 29.460 -0.371 0.000 1.986 122 W HN 0.550 nan 8.180 nan 0.000 1.080 123 D N 1.559 122.098 120.400 0.231 0.000 2.741 123 D HA 0.400 5.039 4.640 -0.002 0.000 0.233 123 D C 0.331 176.900 176.300 0.448 0.000 1.160 123 D CA -0.280 53.969 54.000 0.415 0.000 1.003 123 D CB -0.356 40.688 40.800 0.407 0.000 1.064 123 D HN 0.076 nan 8.370 nan 0.000 0.503 124 L N 1.172 122.725 121.223 0.551 0.000 2.514 124 L HA 0.205 4.544 4.340 -0.002 0.000 0.280 124 L C -2.302 174.570 176.870 0.003 0.000 1.223 124 L CA -1.160 53.883 54.840 0.338 0.000 0.864 124 L CB 0.229 42.458 42.059 0.283 0.000 1.118 124 L HN 0.020 nan 8.230 nan 0.000 0.494 125 P HA -0.062 nan 4.420 nan 0.000 0.263 125 P C 0.097 177.290 177.300 -0.179 0.000 1.195 125 P CA 0.249 63.161 63.100 -0.314 0.000 0.762 125 P CB 0.227 31.539 31.700 -0.648 0.000 0.799 126 F N 5.104 124.960 119.950 -0.156 0.000 2.202 126 F HA -0.246 4.280 4.527 -0.002 0.000 0.301 126 F C 2.056 177.752 175.800 -0.174 0.000 1.082 126 F CA 1.960 59.888 58.000 -0.119 0.000 1.313 126 F CB -0.710 38.260 39.000 -0.051 0.000 1.024 126 F HN 0.357 nan 8.300 nan 0.000 0.495 127 A N 0.328 122.998 122.820 -0.249 0.000 1.978 127 A HA -0.161 4.158 4.320 -0.002 0.000 0.220 127 A C 2.275 179.564 177.584 -0.492 0.000 1.170 127 A CA 1.901 53.723 52.037 -0.359 0.000 0.636 127 A CB -1.073 17.765 19.000 -0.269 0.000 0.810 127 A HN 0.498 nan 8.150 nan 0.000 0.448 128 L N -1.526 119.364 121.223 -0.555 0.000 2.240 128 L HA -0.111 4.228 4.340 -0.002 0.000 0.211 128 L C 2.680 179.299 176.870 -0.419 0.000 1.106 128 L CA 1.141 55.585 54.840 -0.661 0.000 0.793 128 L CB -0.409 41.168 42.059 -0.804 0.000 0.927 128 L HN 0.392 nan 8.230 nan 0.000 0.446 129 Q N 1.031 120.597 119.800 -0.390 0.000 2.124 129 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 129 Q C 2.122 177.921 176.000 -0.335 0.000 0.977 129 Q CA 1.638 57.263 55.803 -0.297 0.000 0.850 129 Q CB -0.348 28.231 28.738 -0.265 0.000 0.901 129 Q HN 0.473 nan 8.270 nan 0.000 0.429 130 L N -0.185 120.734 121.223 -0.508 0.000 2.353 130 L HA -0.144 4.195 4.340 -0.002 0.000 0.220 130 L C 1.467 178.210 176.870 -0.211 0.000 1.133 130 L CA 1.202 55.810 54.840 -0.387 0.000 0.798 130 L CB -0.188 41.612 42.059 -0.433 0.000 0.922 130 L HN 0.101 nan 8.230 nan 0.000 0.445 131 K N -0.510 119.779 120.400 -0.185 0.000 2.437 131 K HA 0.267 4.586 4.320 -0.002 0.000 0.205 131 K C 1.051 177.704 176.600 0.089 0.000 1.026 131 K CA 0.497 56.762 56.287 -0.038 0.000 1.153 131 K CB 0.857 33.329 32.500 -0.046 0.000 0.863 131 K HN 0.278 nan 8.250 nan 0.000 0.502 132 G N 0.542 109.355 108.800 0.021 0.000 2.218 132 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.216 132 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.216 132 G C 0.698 175.640 174.900 0.070 0.000 0.994 132 G CA -0.089 45.043 45.100 0.054 0.000 0.637 132 G HN 0.563 nan 8.290 nan 0.000 0.505 133 G N -0.136 108.703 108.800 0.065 0.000 2.634 133 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.309 133 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.309 133 G C 0.952 175.788 174.900 -0.106 0.000 1.265 133 G CA 1.248 46.323 45.100 -0.042 0.000 0.998 133 G HN 1.098 nan 8.290 nan 0.000 0.551 134 W N 1.380 122.723 121.300 0.071 0.000 2.721 134 W HA 0.334 4.992 4.660 -0.002 0.000 0.245 134 W C 2.828 179.273 176.519 -0.123 0.000 1.276 134 W CA 0.970 58.275 57.345 -0.067 0.000 1.342 134 W CB -0.165 29.196 29.460 -0.165 0.000 1.135 134 W HN 0.698 nan 8.180 nan 0.000 0.654 135 A N -0.227 122.647 122.820 0.090 0.000 2.123 135 A HA -0.049 4.269 4.320 -0.002 0.000 0.214 135 A C 1.042 178.639 177.584 0.023 0.000 1.152 135 A CA 0.432 52.495 52.037 0.043 0.000 0.728 135 A CB -0.366 18.670 19.000 0.061 0.000 0.814 135 A HN 0.083 nan 8.150 nan 0.000 0.464 136 N N 0.314 119.001 118.700 -0.022 0.000 2.414 136 N HA 0.161 4.900 4.740 -0.002 0.000 0.256 136 N C 0.825 176.208 175.510 -0.211 0.000 1.029 136 N CA -0.262 52.729 53.050 -0.098 0.000 0.948 136 N CB 0.608 39.044 38.487 -0.085 0.000 1.102 136 N HN 0.266 nan 8.380 nan 0.000 0.496 137 R N 1.792 122.213 120.500 -0.131 0.000 2.133 137 R HA -0.154 4.185 4.340 -0.002 0.000 0.247 137 R C 0.774 176.899 176.300 -0.293 0.000 1.151 137 R CA 1.331 57.354 56.100 -0.129 0.000 0.971 137 R CB 0.191 30.460 30.300 -0.052 0.000 0.866 137 R HN 0.641 nan 8.270 nan 0.000 0.447 138 E N 0.497 120.415 120.200 -0.471 0.000 2.267 138 E HA -0.215 4.134 4.350 -0.002 0.000 0.197 138 E C 1.812 177.620 176.600 -1.320 0.000 0.998 138 E CA 0.714 56.649 56.400 -0.775 0.000 0.830 138 E CB -0.261 28.992 29.700 -0.745 0.000 0.751 138 E HN 0.439 nan 8.360 nan 0.000 0.491 139 I N 0.718 120.521 120.570 -1.277 0.000 2.530 139 I HA -0.284 3.885 4.170 -0.002 0.000 0.257 139 I C 2.112 178.078 176.117 -0.253 0.000 1.179 139 I CA 0.981 61.759 61.300 -0.871 0.000 1.440 139 I CB 0.002 37.660 38.000 -0.570 0.000 1.087 139 I HN -0.001 nan 8.210 nan 0.000 0.440 140 A N 0.164 122.875 122.820 -0.183 0.000 1.917 140 A HA -0.282 4.037 4.320 -0.002 0.000 0.219 140 A C 2.011 179.624 177.584 0.049 0.000 1.182 140 A CA 2.326 54.369 52.037 0.010 0.000 0.633 140 A CB -0.709 18.279 19.000 -0.019 0.000 0.819 140 A HN 0.455 nan 8.150 nan 0.000 0.448 141 D N -1.420 118.936 120.400 -0.074 0.000 2.123 141 D HA -0.113 4.526 4.640 -0.002 0.000 0.200 141 D C 1.856 178.274 176.300 0.198 0.000 0.976 141 D CA 0.859 54.873 54.000 0.025 0.000 0.831 141 D CB -0.291 40.503 40.800 -0.010 0.000 0.974 141 D HN 0.657 nan 8.370 nan 0.000 0.469 142 W N 0.603 121.998 121.300 0.158 0.000 2.335 142 W HA -0.115 4.544 4.660 -0.002 0.000 0.311 142 W C 2.242 178.959 176.519 0.330 0.000 1.213 142 W CA -0.004 57.496 57.345 0.257 0.000 1.274 142 W CB -1.687 27.930 29.460 0.262 0.000 1.148 142 W HN -0.025 nan 8.180 nan 0.000 0.498 143 F N 1.236 121.404 119.950 0.364 0.000 2.134 143 F HA -0.093 4.433 4.527 -0.002 0.000 0.299 143 F C 2.404 178.178 175.800 -0.044 0.000 1.097 143 F CA 2.299 60.364 58.000 0.108 0.000 1.264 143 F CB -0.778 38.325 39.000 0.172 0.000 1.001 143 F HN -0.153 nan 8.300 nan 0.000 0.479 144 A N 0.116 122.957 122.820 0.035 0.000 1.933 144 A HA -0.158 4.160 4.320 -0.002 0.000 0.218 144 A C 2.085 179.561 177.584 -0.181 0.000 1.175 144 A CA 1.736 53.717 52.037 -0.095 0.000 0.628 144 A CB -0.631 18.384 19.000 0.025 0.000 0.814 144 A HN 0.467 nan 8.150 nan 0.000 0.444 145 E N -0.944 119.221 120.200 -0.058 0.000 2.107 145 E HA -0.180 4.169 4.350 -0.002 0.000 0.191 145 E C 1.842 178.357 176.600 -0.143 0.000 0.982 145 E CA 1.371 57.741 56.400 -0.049 0.000 0.809 145 E CB -0.746 29.001 29.700 0.079 0.000 0.756 145 E HN 0.788 nan 8.360 nan 0.000 0.459 146 Y N 3.041 123.116 120.300 -0.376 0.000 2.114 146 Y HA -0.227 4.322 4.550 -0.002 0.000 0.284 146 Y C 2.590 178.040 175.900 -0.750 0.000 1.143 146 Y CA 1.819 59.550 58.100 -0.616 0.000 1.135 146 Y CB -0.741 36.983 38.460 -1.227 0.000 0.980 146 Y HN 0.072 nan 8.280 nan 0.000 0.499 147 S N 0.547 115.499 115.700 -1.246 0.000 2.382 147 S HA -0.264 4.205 4.470 -0.002 0.000 0.228 147 S C 2.290 176.046 174.600 -1.406 0.000 1.027 147 S CA 1.293 58.560 58.200 -1.555 0.000 0.991 147 S CB -0.767 61.559 63.200 -1.456 0.000 0.823 147 S HN 0.599 nan 8.310 nan 0.000 0.469 148 R N 0.775 120.835 120.500 -0.733 0.000 2.091 148 R HA -0.079 4.260 4.340 -0.002 0.000 0.238 148 R C 2.132 178.205 176.300 -0.379 0.000 1.136 148 R CA 1.852 57.712 56.100 -0.400 0.000 0.959 148 R CB -0.745 29.447 30.300 -0.182 0.000 0.856 148 R HN 0.418 nan 8.270 nan 0.000 0.437 149 V N 1.546 121.241 119.914 -0.366 0.000 2.287 149 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 149 V C 2.408 178.262 176.094 -0.400 0.000 1.053 149 V CA 1.902 64.029 62.300 -0.288 0.000 1.027 149 V CB -0.475 31.242 31.823 -0.176 0.000 0.646 149 V HN 0.354 nan 8.190 nan 0.000 0.447 150 L N -1.347 119.547 121.223 -0.548 0.000 2.017 150 L HA -0.151 4.187 4.340 -0.002 0.000 0.208 150 L C 2.538 179.261 176.870 -0.244 0.000 1.073 150 L CA 1.574 56.164 54.840 -0.416 0.000 0.745 150 L CB -0.749 41.130 42.059 -0.300 0.000 0.894 150 L HN 0.250 nan 8.230 nan 0.000 0.432 151 F N 0.643 120.354 119.950 -0.398 0.000 2.134 151 F HA -0.163 4.362 4.527 -0.002 0.000 0.299 151 F C 2.576 178.246 175.800 -0.216 0.000 1.097 151 F CA 0.904 58.659 58.000 -0.408 0.000 1.264 151 F CB -0.939 37.779 39.000 -0.470 0.000 1.001 151 F HN 0.127 nan 8.300 nan 0.000 0.479 152 E N -0.189 119.981 120.200 -0.050 0.000 2.106 152 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 152 E C 1.911 178.457 176.600 -0.090 0.000 0.984 152 E CA 0.986 57.345 56.400 -0.068 0.000 0.806 152 E CB -0.204 29.442 29.700 -0.090 0.000 0.750 152 E HN 0.423 nan 8.360 nan 0.000 0.458 153 N N -0.454 118.108 118.700 -0.230 0.000 2.333 153 N HA -0.026 4.713 4.740 -0.002 0.000 0.178 153 N C 0.908 176.347 175.510 -0.119 0.000 1.018 153 N CA 0.872 53.721 53.050 -0.334 0.000 0.882 153 N CB 0.257 38.286 38.487 -0.764 0.000 0.984 153 N HN 0.120 nan 8.380 nan 0.000 0.434 154 F N -0.727 119.360 119.950 0.229 0.000 2.728 154 F HA 0.383 4.909 4.527 -0.002 0.000 0.314 154 F C 2.161 178.188 175.800 0.378 0.000 1.094 154 F CA -0.582 57.594 58.000 0.294 0.000 1.217 154 F CB -0.564 38.643 39.000 0.346 0.000 1.056 154 F HN -0.126 nan 8.300 nan 0.000 0.577 155 G N 0.723 109.822 108.800 0.498 0.000 2.534 155 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.217 155 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.217 155 G C 1.370 176.420 174.900 0.250 0.000 1.128 155 G CA 1.008 46.371 45.100 0.438 0.000 0.784 155 G HN 0.402 nan 8.290 nan 0.000 0.542 156 D N 0.686 121.199 120.400 0.189 0.000 2.218 156 D HA -0.106 4.532 4.640 -0.002 0.000 0.204 156 D C 2.138 178.522 176.300 0.139 0.000 0.976 156 D CA 0.755 54.831 54.000 0.127 0.000 0.853 156 D CB -0.188 40.674 40.800 0.103 0.000 0.939 156 D HN 0.378 nan 8.370 nan 0.000 0.481 157 R N -0.446 120.166 120.500 0.187 0.000 2.310 157 R HA 0.250 4.589 4.340 -0.002 0.000 0.199 157 R C 0.145 176.522 176.300 0.129 0.000 0.891 157 R CA -0.082 56.104 56.100 0.143 0.000 1.060 157 R CB 1.201 31.582 30.300 0.134 0.000 1.188 157 R HN -0.051 nan 8.270 nan 0.000 0.607 158 V N 2.834 122.855 119.914 0.178 0.000 2.406 158 V HA 0.158 4.277 4.120 -0.002 0.000 0.272 158 V C 0.438 176.651 176.094 0.199 0.000 1.043 158 V CA 0.060 62.375 62.300 0.024 0.000 0.915 158 V CB 1.516 33.178 31.823 -0.269 0.000 0.988 158 V HN 0.129 nan 8.190 nan 0.000 0.466 159 K N 2.733 123.160 120.400 0.044 0.000 2.402 159 K HA 0.316 4.635 4.320 -0.002 0.000 0.204 159 K C -0.072 176.581 176.600 0.089 0.000 1.056 159 K CA 0.002 56.403 56.287 0.189 0.000 1.069 159 K CB 0.500 33.059 32.500 0.099 0.000 0.888 159 K HN 0.521 nan 8.250 nan 0.000 0.546 160 N N 0.340 118.841 118.700 -0.331 0.000 2.491 160 N HA 0.219 4.958 4.740 -0.002 0.000 0.274 160 N C -1.292 173.820 175.510 -0.663 0.000 1.023 160 N CA -0.312 52.357 53.050 -0.635 0.000 0.902 160 N CB 1.136 38.592 38.487 -1.718 0.000 1.267 160 N HN -0.093 nan 8.380 nan 0.000 0.503 161 W N 2.034 123.190 121.300 -0.241 0.000 2.844 161 W HA 0.619 5.278 4.660 -0.002 0.000 0.340 161 W C -0.200 176.267 176.519 -0.088 0.000 1.093 161 W CA -0.499 56.742 57.345 -0.173 0.000 1.212 161 W CB 1.462 30.777 29.460 -0.242 0.000 1.422 161 W HN 0.179 nan 8.180 nan 0.000 0.515 162 I N 2.180 122.856 120.570 0.177 0.000 2.478 162 I HA 0.177 4.346 4.170 -0.002 0.000 0.287 162 I C 1.152 177.344 176.117 0.124 0.000 1.042 162 I CA -0.473 60.875 61.300 0.080 0.000 1.067 162 I CB 2.345 40.374 38.000 0.049 0.000 1.233 162 I HN 0.642 nan 8.210 nan 0.000 0.431 163 T N 4.397 119.019 114.554 0.113 0.000 2.698 163 T HA 0.150 4.499 4.350 -0.002 0.000 0.260 163 T C 0.573 175.449 174.700 0.293 0.000 1.044 163 T CA 0.761 63.034 62.100 0.287 0.000 1.149 163 T CB -0.037 69.055 68.868 0.373 0.000 0.864 163 T HN 0.333 nan 8.240 nan 0.000 0.419 164 L N 1.562 122.823 121.223 0.062 0.000 2.365 164 L HA 0.552 4.891 4.340 -0.002 0.000 0.273 164 L C -0.744 176.059 176.870 -0.111 0.000 1.000 164 L CA -1.103 53.744 54.840 0.011 0.000 0.819 164 L CB 1.754 43.706 42.059 -0.179 0.000 1.284 164 L HN 0.105 nan 8.230 nan 0.000 0.418 165 N N 2.274 120.941 118.700 -0.056 0.000 2.420 165 N HA 0.138 4.877 4.740 -0.002 0.000 0.249 165 N C -0.711 174.780 175.510 -0.031 0.000 1.033 165 N CA -0.061 52.853 53.050 -0.227 0.000 0.944 165 N CB 0.376 38.404 38.487 -0.765 0.000 1.113 165 N HN 0.585 nan 8.380 nan 0.000 0.502 166 E N 2.052 122.187 120.200 -0.108 0.000 2.291 166 E HA -0.167 4.182 4.350 -0.002 0.000 0.181 166 E C -1.793 174.767 176.600 -0.067 0.000 1.480 166 E CA 0.071 56.481 56.400 0.016 0.000 0.674 166 E CB -0.584 29.238 29.700 0.203 0.000 1.108 166 E HN 0.669 nan 8.360 nan 0.000 0.357 167 P HA -0.206 nan 4.420 nan 0.000 0.219 167 P C 1.267 178.441 177.300 -0.209 0.000 1.146 167 P CA 1.162 64.002 63.100 -0.434 0.000 0.808 167 P CB -0.067 31.127 31.700 -0.844 0.000 0.779 168 W N 1.069 122.263 121.300 -0.176 0.000 2.358 168 W HA -0.163 4.496 4.660 -0.002 0.000 0.303 168 W C 1.974 178.330 176.519 -0.272 0.000 1.208 168 W CA 1.313 58.621 57.345 -0.061 0.000 1.274 168 W CB -0.799 28.632 29.460 -0.049 0.000 1.138 168 W HN -0.306 nan 8.180 nan 0.000 0.515 169 V N 0.970 120.837 119.914 -0.078 0.000 2.307 169 V HA -0.308 3.810 4.120 -0.002 0.000 0.245 169 V C 2.433 178.116 176.094 -0.684 0.000 1.045 169 V CA 2.173 64.237 62.300 -0.393 0.000 1.024 169 V CB -1.504 30.174 31.823 -0.243 0.000 0.651 169 V HN 0.250 nan 8.190 nan 0.000 0.449 170 V N -0.030 119.487 119.914 -0.663 0.000 2.282 170 V HA -0.269 3.850 4.120 -0.002 0.000 0.249 170 V C 2.447 178.293 176.094 -0.413 0.000 1.057 170 V CA 2.321 64.252 62.300 -0.615 0.000 1.032 170 V CB -1.655 29.848 31.823 -0.534 0.000 0.645 170 V HN 0.417 nan 8.190 nan 0.000 0.447 171 A N 0.423 122.947 122.820 -0.492 0.000 1.855 171 A HA 0.085 4.404 4.320 -0.002 0.000 0.213 171 A C 2.209 179.468 177.584 -0.541 0.000 1.195 171 A CA 1.819 53.571 52.037 -0.474 0.000 0.610 171 A CB -0.476 18.214 19.000 -0.517 0.000 0.837 171 A HN 0.455 nan 8.150 nan 0.000 0.444 172 I N -0.151 119.858 120.570 -0.935 0.000 2.339 172 I HA -0.078 4.091 4.170 -0.002 0.000 0.245 172 I C 2.421 177.855 176.117 -1.139 0.000 1.096 172 I CA 1.000 61.595 61.300 -1.176 0.000 1.408 172 I CB -1.226 35.652 38.000 -1.870 0.000 1.092 172 I HN 0.108 nan 8.210 nan 0.000 0.423 173 V N 1.189 120.471 119.914 -1.052 0.000 2.548 173 V HA -0.054 4.065 4.120 -0.002 0.000 0.249 173 V C 2.547 178.324 176.094 -0.528 0.000 1.055 173 V CA 1.756 63.611 62.300 -0.741 0.000 1.065 173 V CB -1.213 30.160 31.823 -0.750 0.000 0.681 173 V HN 0.484 nan 8.190 nan 0.000 0.462 174 G N -1.218 107.284 108.800 -0.498 0.000 2.494 174 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.216 174 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.216 174 G C 1.143 175.712 174.900 -0.551 0.000 1.140 174 G CA 0.587 45.398 45.100 -0.482 0.000 0.801 174 G HN 0.661 nan 8.290 nan 0.000 0.536 175 H N -2.186 116.679 119.070 -0.341 0.000 3.440 175 H HA 0.337 4.892 4.556 -0.002 0.000 0.259 175 H C 1.477 176.668 175.328 -0.228 0.000 1.120 175 H CA -0.278 55.626 56.048 -0.239 0.000 1.191 175 H CB 0.786 30.423 29.762 -0.208 0.000 1.537 175 H HN 0.236 nan 8.280 nan 0.000 0.547 176 L N -0.853 120.239 121.223 -0.219 0.000 2.435 176 L HA 0.133 4.472 4.340 -0.002 0.000 0.195 176 L C 1.017 177.883 176.870 -0.006 0.000 1.072 176 L CA 1.175 55.914 54.840 -0.168 0.000 0.833 176 L CB -0.362 41.514 42.059 -0.306 0.000 1.081 176 L HN 0.038 nan 8.230 nan 0.000 0.485 177 Y N 0.991 121.209 120.300 -0.137 0.000 2.457 177 Y HA 0.360 4.909 4.550 -0.002 0.000 0.292 177 Y C 2.054 177.907 175.900 -0.079 0.000 1.125 177 Y CA 0.048 58.091 58.100 -0.095 0.000 1.254 177 Y CB -1.125 37.265 38.460 -0.117 0.000 1.012 177 Y HN 0.336 nan 8.280 nan 0.000 0.555 178 G N -0.416 108.390 108.800 0.010 0.000 2.166 178 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.260 178 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.260 178 G C 1.107 176.047 174.900 0.067 0.000 0.986 178 G CA 0.632 45.728 45.100 -0.007 0.000 0.683 178 G HN 0.306 nan 8.290 nan 0.000 0.527 179 V N -0.486 119.459 119.914 0.052 0.000 2.788 179 V HA 0.125 4.244 4.120 -0.002 0.000 0.251 179 V C 1.328 177.587 176.094 0.275 0.000 1.068 179 V CA 1.706 64.103 62.300 0.163 0.000 1.090 179 V CB -0.265 31.608 31.823 0.084 0.000 0.710 179 V HN 0.675 nan 8.190 nan 0.000 0.467 180 H N -1.462 117.465 119.070 -0.238 0.000 2.710 180 H HA 0.662 5.217 4.556 -0.002 0.000 0.361 180 H C 0.252 174.722 175.328 -1.431 0.000 1.175 180 H CA -0.706 54.974 56.048 -0.614 0.000 1.206 180 H CB 1.502 31.085 29.762 -0.299 0.000 1.750 180 H HN 0.303 nan 8.280 nan 0.000 0.553 181 A N 2.253 123.822 122.820 -2.084 0.000 2.565 181 A HA 0.029 4.348 4.320 -0.002 0.000 0.237 181 A C -1.727 175.379 177.584 -0.797 0.000 1.053 181 A CA -0.770 50.276 52.037 -1.653 0.000 0.755 181 A CB -0.176 17.862 19.000 -1.603 0.000 0.980 181 A HN 0.589 nan 8.150 nan 0.000 0.506 182 P HA 0.169 nan 4.420 nan 0.000 0.258 182 P C 0.646 177.762 177.300 -0.307 0.000 1.416 182 P CA 0.808 63.651 63.100 -0.429 0.000 0.927 182 P CB 0.002 31.562 31.700 -0.233 0.000 1.444 183 G N 1.288 109.828 108.800 -0.434 0.000 2.212 183 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.255 183 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.255 183 G C 0.009 174.874 174.900 -0.058 0.000 1.062 183 G CA 0.288 45.343 45.100 -0.076 0.000 0.815 183 G HN 0.475 nan 8.290 nan 0.000 0.497 184 M N -1.620 117.882 119.600 -0.164 0.000 2.654 184 M HA 0.811 5.289 4.480 -0.002 0.000 0.310 184 M C 0.122 176.396 176.300 -0.044 0.000 1.211 184 M CA -1.007 54.250 55.300 -0.073 0.000 0.947 184 M CB 1.610 34.182 32.600 -0.047 0.000 1.647 184 M HN -0.009 nan 8.290 nan 0.000 0.481 185 R N 1.438 121.937 120.500 -0.002 0.000 2.494 185 R HA 0.362 4.700 4.340 -0.002 0.000 0.284 185 R C -1.585 174.728 176.300 0.021 0.000 1.525 185 R CA -0.374 55.734 56.100 0.014 0.000 1.460 185 R CB 0.497 30.817 30.300 0.033 0.000 1.134 185 R HN 0.709 nan 8.270 nan 0.000 0.592 186 D N 2.504 122.915 120.400 0.018 0.000 2.890 186 D HA 0.113 4.751 4.640 -0.002 0.000 0.233 186 D C 0.247 176.552 176.300 0.008 0.000 1.306 186 D CA -0.506 53.517 54.000 0.039 0.000 0.929 186 D CB 1.831 42.669 40.800 0.063 0.000 1.512 186 D HN 0.314 nan 8.370 nan 0.000 0.568 187 I N 3.597 124.142 120.570 -0.043 0.000 2.546 187 I HA -0.174 3.995 4.170 -0.002 0.000 0.255 187 I C 1.019 177.011 176.117 -0.209 0.000 1.163 187 I CA 0.731 61.887 61.300 -0.240 0.000 1.457 187 I CB 0.163 37.799 38.000 -0.606 0.000 1.092 187 I HN 0.414 nan 8.210 nan 0.000 0.434 188 Y N 0.043 120.273 120.300 -0.116 0.000 2.263 188 Y HA -0.185 4.364 4.550 -0.002 0.000 0.292 188 Y C 2.510 178.425 175.900 0.024 0.000 1.130 188 Y CA 1.843 59.953 58.100 0.018 0.000 1.179 188 Y CB -0.806 37.676 38.460 0.037 0.000 0.998 188 Y HN 0.156 nan 8.280 nan 0.000 0.532 189 V N -2.332 117.668 119.914 0.144 0.000 2.379 189 V HA -0.128 3.991 4.120 -0.002 0.000 0.245 189 V C 2.327 178.384 176.094 -0.062 0.000 1.044 189 V CA 1.407 63.742 62.300 0.059 0.000 1.036 189 V CB -1.506 30.366 31.823 0.081 0.000 0.664 189 V HN 0.249 nan 8.190 nan 0.000 0.453 190 A N 0.089 122.843 122.820 -0.110 0.000 1.908 190 A HA -0.092 4.227 4.320 -0.002 0.000 0.218 190 A C 1.966 179.304 177.584 -0.410 0.000 1.181 190 A CA 2.153 54.003 52.037 -0.312 0.000 0.627 190 A CB -0.909 17.857 19.000 -0.390 0.000 0.818 190 A HN 0.562 nan 8.150 nan 0.000 0.445 191 F N -0.490 119.360 119.950 -0.166 0.000 2.367 191 F HA 0.041 4.567 4.527 -0.002 0.000 0.298 191 F C 2.453 178.197 175.800 -0.093 0.000 1.094 191 F CA 1.041 58.949 58.000 -0.153 0.000 1.409 191 F CB -0.145 38.751 39.000 -0.174 0.000 1.064 191 F HN 0.092 nan 8.300 nan 0.000 0.528 192 R N -0.104 120.447 120.500 0.086 0.000 2.096 192 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 192 R C 2.421 178.754 176.300 0.055 0.000 1.127 192 R CA 1.123 57.278 56.100 0.092 0.000 0.968 192 R CB -0.629 29.722 30.300 0.085 0.000 0.861 192 R HN 0.251 nan 8.270 nan 0.000 0.440 193 A N 0.549 123.311 122.820 -0.096 0.000 1.902 193 A HA -0.109 4.209 4.320 -0.002 0.000 0.217 193 A C 2.310 179.819 177.584 -0.123 0.000 1.181 193 A CA 1.270 53.204 52.037 -0.172 0.000 0.623 193 A CB -0.493 18.172 19.000 -0.558 0.000 0.818 193 A HN 0.117 nan 8.150 nan 0.000 0.443 194 V N -0.622 119.220 119.914 -0.120 0.000 2.295 194 V HA -0.285 3.834 4.120 -0.002 0.000 0.246 194 V C 2.487 178.688 176.094 0.179 0.000 1.049 194 V CA 2.585 64.883 62.300 -0.003 0.000 1.024 194 V CB -0.880 30.877 31.823 -0.111 0.000 0.648 194 V HN 0.832 nan 8.190 nan 0.000 0.447 195 H N 0.560 119.696 119.070 0.110 0.000 2.363 195 H HA -0.072 4.483 4.556 -0.002 0.000 0.301 195 H C 2.233 177.657 175.328 0.159 0.000 1.074 195 H CA 1.863 58.035 56.048 0.207 0.000 1.354 195 H CB -0.041 29.845 29.762 0.208 0.000 1.397 195 H HN 0.342 nan 8.280 nan 0.000 0.516 196 N N 0.022 118.801 118.700 0.131 0.000 2.188 196 N HA -0.113 4.626 4.740 -0.002 0.000 0.184 196 N C 1.767 177.344 175.510 0.110 0.000 1.018 196 N CA 0.789 53.904 53.050 0.107 0.000 0.858 196 N CB -0.254 38.342 38.487 0.183 0.000 0.989 196 N HN 0.241 nan 8.380 nan 0.000 0.426 197 L N 1.168 122.392 121.223 0.001 0.000 1.990 197 L HA -0.116 4.223 4.340 -0.002 0.000 0.213 197 L C 2.328 179.164 176.870 -0.057 0.000 1.072 197 L CA 1.192 55.899 54.840 -0.222 0.000 0.755 197 L CB -1.134 40.707 42.059 -0.363 0.000 0.889 197 L HN 0.155 nan 8.230 nan 0.000 0.432 198 L N -1.274 119.987 121.223 0.063 0.000 2.042 198 L HA -0.242 4.096 4.340 -0.002 0.000 0.210 198 L C 2.802 179.708 176.870 0.061 0.000 1.076 198 L CA 1.258 56.163 54.840 0.108 0.000 0.749 198 L CB -0.364 41.750 42.059 0.092 0.000 0.893 198 L HN 0.226 nan 8.230 nan 0.000 0.432 199 R N -0.511 119.962 120.500 -0.045 0.000 2.081 199 R HA -0.150 4.189 4.340 -0.002 0.000 0.235 199 R C 2.394 178.715 176.300 0.035 0.000 1.131 199 R CA 1.361 57.436 56.100 -0.041 0.000 0.960 199 R CB -0.487 29.762 30.300 -0.085 0.000 0.856 199 R HN 0.375 nan 8.270 nan 0.000 0.436 200 A N 0.564 123.428 122.820 0.073 0.000 1.873 200 A HA -0.241 4.078 4.320 -0.002 0.000 0.215 200 A C 1.974 179.663 177.584 0.175 0.000 1.186 200 A CA 1.871 53.995 52.037 0.145 0.000 0.616 200 A CB -0.859 18.218 19.000 0.129 0.000 0.823 200 A HN 0.535 nan 8.150 nan 0.000 0.442 201 H N 0.171 119.220 119.070 -0.034 0.000 2.319 201 H HA -0.065 4.490 4.556 -0.002 0.000 0.297 201 H C 1.989 177.355 175.328 0.063 0.000 1.097 201 H CA 2.449 58.509 56.048 0.021 0.000 1.285 201 H CB -0.349 29.370 29.762 -0.072 0.000 1.368 201 H HN 0.364 nan 8.280 nan 0.000 0.495 202 A N 0.277 122.965 122.820 -0.219 0.000 1.930 202 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 202 A C 2.472 179.970 177.584 -0.144 0.000 1.175 202 A CA 1.543 53.423 52.037 -0.262 0.000 0.627 202 A CB -0.600 18.366 19.000 -0.057 0.000 0.815 202 A HN 0.460 nan 8.150 nan 0.000 0.443 203 R N -0.219 120.262 120.500 -0.032 0.000 2.075 203 R HA -0.010 4.329 4.340 -0.002 0.000 0.232 203 R C 2.250 178.563 176.300 0.022 0.000 1.126 203 R CA 1.528 57.634 56.100 0.010 0.000 0.963 203 R CB -0.525 29.808 30.300 0.055 0.000 0.858 203 R HN 0.436 nan 8.270 nan 0.000 0.435 204 A N -0.321 122.539 122.820 0.067 0.000 1.902 204 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 204 A C 2.225 179.852 177.584 0.072 0.000 1.181 204 A CA 1.673 53.760 52.037 0.084 0.000 0.623 204 A CB -0.609 18.494 19.000 0.171 0.000 0.818 204 A HN 0.187 nan 8.150 nan 0.000 0.443 205 V N 0.104 119.954 119.914 -0.107 0.000 2.343 205 V HA -0.280 3.838 4.120 -0.002 0.000 0.247 205 V C 2.496 178.571 176.094 -0.033 0.000 1.051 205 V CA 2.370 64.588 62.300 -0.137 0.000 1.036 205 V CB -0.676 30.979 31.823 -0.280 0.000 0.654 205 V HN 0.639 nan 8.190 nan 0.000 0.451 206 K N -0.096 120.277 120.400 -0.044 0.000 2.044 206 K HA -0.187 4.131 4.320 -0.002 0.000 0.210 206 K C 2.034 178.627 176.600 -0.012 0.000 1.049 206 K CA 1.833 58.104 56.287 -0.027 0.000 0.927 206 K CB -0.237 32.247 32.500 -0.027 0.000 0.713 206 K HN 0.354 nan 8.250 nan 0.000 0.443 207 V N 0.861 120.793 119.914 0.030 0.000 2.427 207 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 207 V C 1.989 178.088 176.094 0.010 0.000 1.051 207 V CA 1.589 63.921 62.300 0.052 0.000 1.048 207 V CB -0.595 31.294 31.823 0.109 0.000 0.666 207 V HN 0.302 nan 8.190 nan 0.000 0.456 208 F N 1.627 121.416 119.950 -0.268 0.000 2.095 208 F HA -0.182 4.344 4.527 -0.002 0.000 0.298 208 F C 2.527 178.049 175.800 -0.463 0.000 1.104 208 F CA 1.644 59.169 58.000 -0.792 0.000 1.232 208 F CB -0.212 38.276 39.000 -0.852 0.000 0.987 208 F HN 0.012 nan 8.300 nan 0.000 0.475 209 R N 0.774 121.152 120.500 -0.204 0.000 2.189 209 R HA -0.097 4.242 4.340 -0.002 0.000 0.223 209 R C 1.801 177.956 176.300 -0.242 0.000 1.092 209 R CA 1.266 57.231 56.100 -0.224 0.000 0.989 209 R CB -1.004 29.242 30.300 -0.090 0.000 0.876 209 R HN 0.515 nan 8.270 nan 0.000 0.457 210 E N -0.951 119.126 120.200 -0.204 0.000 2.442 210 E HA 0.003 4.352 4.350 -0.002 0.000 0.195 210 E C 0.926 177.409 176.600 -0.195 0.000 1.030 210 E CA 0.665 56.970 56.400 -0.158 0.000 0.869 210 E CB 0.344 29.986 29.700 -0.097 0.000 0.857 210 E HN 0.078 nan 8.360 nan 0.000 0.505 211 T N -0.292 114.077 114.554 -0.307 0.000 2.980 211 T HA 0.150 4.498 4.350 -0.002 0.000 0.252 211 T C -0.146 174.319 174.700 -0.393 0.000 0.962 211 T CA 0.014 61.947 62.100 -0.278 0.000 0.932 211 T CB 0.886 69.652 68.868 -0.170 0.000 1.188 211 T HN -0.184 nan 8.240 nan 0.000 0.500 212 V N 2.298 121.798 119.914 -0.689 0.000 2.540 212 V HA 0.764 4.883 4.120 -0.002 0.000 0.302 212 V C -0.014 175.753 176.094 -0.546 0.000 1.035 212 V CA -1.090 60.795 62.300 -0.692 0.000 0.873 212 V CB 1.292 32.412 31.823 -1.172 0.000 0.992 212 V HN 0.308 nan 8.190 nan 0.000 0.428 213 K N 1.341 121.566 120.400 -0.291 0.000 2.123 213 K HA 0.579 4.898 4.320 -0.002 0.000 0.259 213 K C 0.310 176.840 176.600 -0.117 0.000 0.960 213 K CA -0.174 55.998 56.287 -0.191 0.000 0.872 213 K CB 0.361 nan 32.500 nan 0.000 1.079 213 K HN 0.861 nan 8.250 nan 0.000 0.440 214 D N -0.789 119.566 120.400 -0.075 0.000 2.981 214 D HA -0.121 4.518 4.640 -0.002 0.000 0.223 214 D C 0.467 176.789 176.300 0.037 0.000 1.151 214 D CA 1.702 55.698 54.000 -0.007 0.000 0.827 214 D CB -1.369 39.435 40.800 0.007 0.000 1.101 214 D HN 1.002 nan 8.370 nan 0.000 0.426 215 G N -0.390 108.430 108.800 0.032 0.000 2.489 215 G HA2 0.653 4.612 3.960 -0.002 0.000 0.327 215 G HA3 0.653 4.612 3.960 -0.002 0.000 0.327 215 G C -0.440 174.688 174.900 0.380 0.000 1.189 215 G CA -0.671 44.567 45.100 0.230 0.000 0.962 215 G HN -0.037 nan 8.290 nan 0.000 0.486 216 K N -0.046 120.609 120.400 0.426 0.000 2.371 216 K HA 0.586 4.905 4.320 -0.002 0.000 0.251 216 K C -1.422 175.297 176.600 0.199 0.000 0.934 216 K CA -0.637 55.856 56.287 0.343 0.000 0.798 216 K CB 3.021 35.710 32.500 0.316 0.000 1.204 216 K HN 0.404 nan 8.250 nan 0.000 0.427 217 I N 0.706 121.249 120.570 -0.046 0.000 2.686 217 I HA 0.613 4.782 4.170 -0.002 0.000 0.295 217 I C -0.696 175.082 176.117 -0.567 0.000 1.114 217 I CA -0.259 60.801 61.300 -0.399 0.000 1.038 217 I CB 2.020 39.398 38.000 -1.037 0.000 1.238 217 I HN 0.789 nan 8.210 nan 0.000 0.420 218 G N 6.225 114.494 108.800 -0.885 0.000 2.870 218 G HA2 0.681 4.640 3.960 -0.002 0.000 0.299 218 G HA3 0.681 4.640 3.960 -0.002 0.000 0.299 218 G C -1.972 172.577 174.900 -0.585 0.000 1.324 218 G CA -0.601 43.735 45.100 -1.273 0.000 0.808 218 G HN 0.707 nan 8.290 nan 0.000 0.535 219 I N -0.914 119.317 120.570 -0.565 0.000 2.841 219 I HA 0.628 4.797 4.170 -0.002 0.000 0.298 219 I C -1.491 174.192 176.117 -0.723 0.000 1.304 219 I CA -0.922 60.050 61.300 -0.548 0.000 1.019 219 I CB 2.253 39.852 38.000 -0.668 0.000 1.282 219 I HN 0.373 nan 8.210 nan 0.000 0.432 220 V N 6.500 125.971 119.914 -0.739 0.000 2.459 220 V HA 0.551 4.670 4.120 -0.002 0.000 0.295 220 V C -0.983 174.638 176.094 -0.788 0.000 1.029 220 V CA -0.289 61.653 62.300 -0.597 0.000 0.874 220 V CB 1.601 33.266 31.823 -0.263 0.000 0.985 220 V HN 0.457 nan 8.190 nan 0.000 0.438 221 F N 3.587 123.543 119.950 0.011 0.000 2.551 221 F HA 0.491 5.017 4.527 -0.002 0.000 0.316 221 F C 0.493 176.350 175.800 0.095 0.000 1.089 221 F CA -1.219 56.797 58.000 0.027 0.000 0.915 221 F CB 1.432 40.498 39.000 0.110 0.000 1.186 221 F HN 0.556 nan 8.300 nan 0.000 0.456 222 N N 2.355 121.217 118.700 0.270 0.000 2.503 222 N HA 0.263 5.002 4.740 -0.002 0.000 0.267 222 N C -1.210 174.408 175.510 0.181 0.000 1.214 222 N CA -0.240 52.925 53.050 0.191 0.000 0.959 222 N CB 1.039 39.594 38.487 0.113 0.000 1.142 222 N HN 0.639 nan 8.380 nan 0.000 0.455 223 N N -0.685 118.137 118.700 0.203 0.000 2.308 223 N HA 0.362 5.101 4.740 -0.002 0.000 0.283 223 N C -0.960 174.668 175.510 0.197 0.000 1.105 223 N CA -0.653 52.545 53.050 0.246 0.000 0.840 223 N CB 2.327 41.088 38.487 0.456 0.000 1.633 223 N HN 0.751 nan 8.380 nan 0.000 0.476 224 G N 0.013 108.839 108.800 0.042 0.000 2.454 224 G HA2 0.379 4.338 3.960 -0.002 0.000 0.329 224 G HA3 0.379 4.338 3.960 -0.002 0.000 0.329 224 G C -1.578 173.208 174.900 -0.190 0.000 1.177 224 G CA -0.249 44.735 45.100 -0.193 0.000 0.951 224 G HN 0.438 nan 8.290 nan 0.000 0.485 225 Y N 1.943 122.163 120.300 -0.135 0.000 2.535 225 Y HA 0.576 5.125 4.550 -0.002 0.000 0.349 225 Y C -1.058 174.582 175.900 -0.433 0.000 0.992 225 Y CA -2.259 55.706 58.100 -0.225 0.000 1.248 225 Y CB -0.236 38.233 38.460 0.014 0.000 1.124 225 Y HN 0.229 nan 8.280 nan 0.000 0.520 226 F N 4.178 123.952 119.950 -0.293 0.000 2.404 226 F HA 0.440 4.966 4.527 -0.002 0.000 0.345 226 F C 0.274 175.716 175.800 -0.596 0.000 1.110 226 F CA -0.499 57.315 58.000 -0.311 0.000 1.130 226 F CB 0.981 39.898 39.000 -0.139 0.000 1.129 226 F HN 0.379 nan 8.300 nan 0.000 0.500 227 E N 4.216 124.239 120.200 -0.296 0.000 2.288 227 E HA 0.372 4.721 4.350 -0.002 0.000 0.268 227 E C -2.656 173.879 176.600 -0.110 0.000 0.885 227 E CA -2.370 53.843 56.400 -0.312 0.000 0.767 227 E CB 2.469 31.926 29.700 -0.405 0.000 1.220 227 E HN 0.206 nan 8.360 nan 0.000 0.427 228 P HA 0.076 nan 4.420 nan 0.000 0.284 228 P C -0.183 177.109 177.300 -0.013 0.000 1.253 228 P CA 0.006 63.089 63.100 -0.028 0.000 0.800 228 P CB 1.468 33.159 31.700 -0.014 0.000 0.961 229 A N 3.157 125.980 122.820 0.006 0.000 2.019 229 A HA 0.006 4.325 4.320 -0.002 0.000 0.219 229 A C 1.011 178.606 177.584 0.017 0.000 1.164 229 A CA 1.606 53.654 52.037 0.018 0.000 0.644 229 A CB -0.681 18.337 19.000 0.030 0.000 0.805 229 A HN 0.749 nan 8.150 nan 0.000 0.449 230 S N -4.326 111.383 115.700 0.014 0.000 2.688 230 S HA 0.595 5.064 4.470 -0.002 0.000 0.275 230 S C 0.199 174.804 174.600 0.008 0.000 1.175 230 S CA 0.211 58.419 58.200 0.012 0.000 0.818 230 S CB 1.223 64.432 63.200 0.014 0.000 1.157 230 S HN 0.611 nan 8.310 nan 0.000 0.482 231 E N -0.322 119.882 120.200 0.007 0.000 2.494 231 E HA 0.175 4.524 4.350 -0.002 0.000 0.193 231 E C 0.241 176.841 176.600 -0.001 0.000 1.074 231 E CA 0.135 56.539 56.400 0.006 0.000 0.867 231 E CB -0.524 29.182 29.700 0.009 0.000 0.924 231 E HN 0.535 nan 8.360 nan 0.000 0.502 232 K N 0.135 120.531 120.400 -0.007 0.000 2.451 232 K HA 0.325 4.644 4.320 -0.002 0.000 0.280 232 K C 1.732 178.311 176.600 -0.033 0.000 1.020 232 K CA 0.356 56.629 56.287 -0.024 0.000 1.008 232 K CB 0.915 33.397 32.500 -0.029 0.000 0.917 232 K HN 0.387 nan 8.250 nan 0.000 0.478 233 E N 3.798 123.969 120.200 -0.048 0.000 2.095 233 E HA -0.300 4.049 4.350 -0.002 0.000 0.212 233 E C 1.615 178.177 176.600 -0.063 0.000 1.044 233 E CA 2.241 58.610 56.400 -0.052 0.000 0.857 233 E CB -0.822 nan 29.700 nan 0.000 0.764 233 E HN 0.856 nan 8.360 nan 0.000 0.462 234 E N 0.598 120.721 120.200 -0.128 0.000 2.265 234 E HA -0.203 4.146 4.350 -0.002 0.000 0.196 234 E C 1.218 177.824 176.600 0.011 0.000 0.996 234 E CA 1.606 57.904 56.400 -0.171 0.000 0.832 234 E CB -0.205 29.153 29.700 -0.569 0.000 0.756 234 E HN 0.563 nan 8.360 nan 0.000 0.491 235 D N 0.875 121.286 120.400 0.018 0.000 2.183 235 D HA 0.004 4.643 4.640 -0.002 0.000 0.205 235 D C 2.073 178.390 176.300 0.028 0.000 0.962 235 D CA 0.401 54.429 54.000 0.048 0.000 0.849 235 D CB -0.011 40.809 40.800 0.033 0.000 0.978 235 D HN 0.157 nan 8.370 nan 0.000 0.488 236 I N 0.781 121.362 120.570 0.017 0.000 2.226 236 I HA -0.189 3.979 4.170 -0.002 0.000 0.245 236 I C 2.405 178.545 176.117 0.038 0.000 1.100 236 I CA 0.962 62.276 61.300 0.024 0.000 1.374 236 I CB -0.785 37.228 38.000 0.021 0.000 1.057 236 I HN 0.015 nan 8.210 nan 0.000 0.413 237 R N 0.964 121.486 120.500 0.037 0.000 2.081 237 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 237 R C 2.410 178.758 176.300 0.079 0.000 1.131 237 R CA 1.586 57.718 56.100 0.054 0.000 0.960 237 R CB -0.168 30.152 30.300 0.033 0.000 0.856 237 R HN 0.322 nan 8.270 nan 0.000 0.436 238 A N 0.080 122.941 122.820 0.070 0.000 1.908 238 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 238 A C 2.236 179.827 177.584 0.011 0.000 1.181 238 A CA 1.710 53.774 52.037 0.045 0.000 0.627 238 A CB -0.580 18.432 19.000 0.020 0.000 0.818 238 A HN 0.234 nan 8.150 nan 0.000 0.445 239 V N 0.346 120.260 119.914 0.000 0.000 2.343 239 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 239 V C 2.642 178.754 176.094 0.030 0.000 1.051 239 V CA 2.225 64.513 62.300 -0.020 0.000 1.036 239 V CB -0.841 30.985 31.823 0.005 0.000 0.654 239 V HN 0.585 nan 8.190 nan 0.000 0.451 240 R N -0.601 119.952 120.500 0.089 0.000 2.096 240 R HA -0.178 4.161 4.340 -0.002 0.000 0.235 240 R C 2.276 178.648 176.300 0.121 0.000 1.127 240 R CA 1.909 58.093 56.100 0.139 0.000 0.968 240 R CB -0.701 29.679 30.300 0.134 0.000 0.861 240 R HN 0.527 nan 8.270 nan 0.000 0.440 241 F N 1.849 121.775 119.950 -0.041 0.000 2.075 241 F HA -0.175 4.351 4.527 -0.002 0.000 0.297 241 F C 2.241 177.967 175.800 -0.124 0.000 1.113 241 F CA 1.467 59.416 58.000 -0.085 0.000 1.218 241 F CB -0.093 38.814 39.000 -0.155 0.000 0.984 241 F HN -0.160 nan 8.300 nan 0.000 0.472 242 M N -0.299 119.082 119.600 -0.364 0.000 2.159 242 M HA -0.218 4.261 4.480 -0.002 0.000 0.263 242 M C 2.286 178.223 176.300 -0.605 0.000 1.063 242 M CA 1.915 56.752 55.300 -0.772 0.000 1.110 242 M CB -1.918 29.872 32.600 -1.349 0.000 1.374 242 M HN 0.380 nan 8.290 nan 0.000 0.411 243 H N 0.470 119.350 119.070 -0.316 0.000 2.353 243 H HA -0.082 4.472 4.556 -0.002 0.000 0.300 243 H C 1.970 177.210 175.328 -0.147 0.000 1.090 243 H CA 2.014 58.050 56.048 -0.020 0.000 1.327 243 H CB -0.009 29.856 29.762 0.172 0.000 1.383 243 H HN 0.451 nan 8.280 nan 0.000 0.508 244 Q N -1.542 118.113 119.800 -0.242 0.000 2.172 244 Q HA -0.071 4.267 4.340 -0.002 0.000 0.200 244 Q C 1.597 177.444 176.000 -0.254 0.000 0.964 244 Q CA 1.126 56.770 55.803 -0.265 0.000 0.855 244 Q CB 0.030 28.719 28.738 -0.080 0.000 0.918 244 Q HN 0.465 nan 8.270 nan 0.000 0.444 245 F N 0.651 120.258 119.950 -0.571 0.000 2.317 245 F HA 0.091 4.617 4.527 -0.002 0.000 0.290 245 F C 1.776 177.345 175.800 -0.386 0.000 1.075 245 F CA 0.796 58.508 58.000 -0.481 0.000 1.380 245 F CB 0.020 38.498 39.000 -0.870 0.000 1.093 245 F HN -0.060 nan 8.300 nan 0.000 0.524 246 N N 0.254 118.501 118.700 -0.755 0.000 2.405 246 N HA -0.021 4.717 4.740 -0.002 0.000 0.175 246 N C -0.077 174.983 175.510 -0.750 0.000 1.051 246 N CA 0.267 52.605 53.050 -1.186 0.000 0.899 246 N CB -0.048 37.988 38.487 -0.752 0.000 1.000 246 N HN 0.234 nan 8.380 nan 0.000 0.451 247 N N -0.347 118.094 118.700 -0.431 0.000 2.725 247 N HA 0.069 4.808 4.740 -0.002 0.000 0.312 247 N C 1.032 176.306 175.510 -0.393 0.000 1.295 247 N CA -0.451 52.421 53.050 -0.298 0.000 0.914 247 N CB -0.244 38.078 38.487 -0.275 0.000 1.177 247 N HN 0.047 nan 8.380 nan 0.000 0.601 248 Y N -0.995 119.222 120.300 -0.138 0.000 2.283 248 Y HA 0.019 4.567 4.550 -0.002 0.000 0.285 248 Y C -1.236 174.409 175.900 -0.425 0.000 1.176 248 Y CA 0.889 58.720 58.100 -0.448 0.000 1.229 248 Y CB -2.192 36.123 38.460 -0.242 0.000 0.975 248 Y HN 0.438 nan 8.280 nan 0.000 0.537 249 P HA -0.168 nan 4.420 nan 0.000 0.220 249 P C 1.842 179.045 177.300 -0.162 0.000 1.148 249 P CA 1.178 64.191 63.100 -0.146 0.000 0.803 249 P CB -0.086 31.477 31.700 -0.227 0.000 0.782 250 L N -1.880 119.201 121.223 -0.237 0.000 2.129 250 L HA -0.153 4.186 4.340 -0.002 0.000 0.212 250 L C 1.700 178.304 176.870 -0.442 0.000 1.087 250 L CA 2.065 56.743 54.840 -0.270 0.000 0.757 250 L CB -0.991 40.830 42.059 -0.396 0.000 0.896 250 L HN -0.105 nan 8.230 nan 0.000 0.434 251 F N -2.284 117.538 119.950 -0.213 0.000 2.553 251 F HA 0.155 4.681 4.527 -0.002 0.000 0.282 251 F C 2.005 177.630 175.800 -0.291 0.000 1.089 251 F CA 0.221 58.087 58.000 -0.223 0.000 1.411 251 F CB -0.245 38.586 39.000 -0.281 0.000 1.125 251 F HN -0.162 nan 8.300 nan 0.000 0.610 252 L N -0.182 120.872 121.223 -0.283 0.000 2.313 252 L HA -0.111 4.228 4.340 -0.002 0.000 0.214 252 L C 1.857 178.450 176.870 -0.463 0.000 1.119 252 L CA 0.854 55.456 54.840 -0.397 0.000 0.809 252 L CB -0.542 41.143 42.059 -0.623 0.000 0.933 252 L HN 0.174 nan 8.230 nan 0.000 0.449 253 N N -0.017 118.529 118.700 -0.257 0.000 2.142 253 N HA -0.109 4.630 4.740 -0.002 0.000 0.186 253 N C -0.928 174.558 175.510 -0.040 0.000 1.023 253 N CA 1.245 54.295 53.050 0.001 0.000 0.852 253 N CB -0.465 38.103 38.487 0.136 0.000 0.998 253 N HN 0.061 nan 8.380 nan 0.000 0.424 254 P HA -0.081 nan 4.420 nan 0.000 0.215 254 P C 1.165 178.399 177.300 -0.111 0.000 1.157 254 P CA 1.128 64.114 63.100 -0.190 0.000 0.863 254 P CB 0.088 31.588 31.700 -0.335 0.000 0.787 255 I N -2.748 117.746 120.570 -0.127 0.000 2.226 255 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 255 I C 2.045 178.010 176.117 -0.253 0.000 1.100 255 I CA 1.675 62.861 61.300 -0.191 0.000 1.374 255 I CB -0.496 37.349 38.000 -0.257 0.000 1.057 255 I HN -0.053 nan 8.210 nan 0.000 0.413 256 Y N 0.047 120.313 120.300 -0.056 0.000 2.476 256 Y HA 0.100 4.648 4.550 -0.002 0.000 0.283 256 Y C 2.147 178.089 175.900 0.071 0.000 1.109 256 Y CA 0.597 58.712 58.100 0.025 0.000 1.246 256 Y CB 0.158 38.665 38.460 0.077 0.000 1.068 256 Y HN -0.025 nan 8.280 nan 0.000 0.552 257 R N -1.466 119.150 120.500 0.194 0.000 2.487 257 R HA 0.283 4.622 4.340 -0.002 0.000 0.272 257 R C 1.132 177.479 176.300 0.078 0.000 0.928 257 R CA 0.573 56.767 56.100 0.156 0.000 1.077 257 R CB 0.895 31.316 30.300 0.201 0.000 1.265 257 R HN 0.230 nan 8.270 nan 0.000 0.537 258 G N 1.849 110.668 108.800 0.031 0.000 2.143 258 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.248 258 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.248 258 G C -0.388 174.510 174.900 -0.002 0.000 0.991 258 G CA 0.717 45.818 45.100 0.001 0.000 0.689 258 G HN 0.378 nan 8.290 nan 0.000 0.522 259 D N -2.058 118.334 120.400 -0.012 0.000 2.622 259 D HA 0.493 5.132 4.640 -0.002 0.000 0.255 259 D C -0.164 176.091 176.300 -0.075 0.000 1.246 259 D CA -0.688 53.313 54.000 0.003 0.000 0.795 259 D CB 0.574 41.440 40.800 0.110 0.000 1.369 259 D HN -0.050 nan 8.370 nan 0.000 0.425 260 Y N 0.487 120.854 120.300 0.112 0.000 2.426 260 Y HA 0.248 4.797 4.550 -0.002 0.000 0.344 260 Y C -1.367 174.562 175.900 0.049 0.000 1.256 260 Y CA -0.864 57.251 58.100 0.026 0.000 1.451 260 Y CB -0.198 38.231 38.460 -0.052 0.000 1.342 260 Y HN 0.095 nan 8.280 nan 0.000 0.600 261 P HA -0.034 nan 4.420 nan 0.000 0.269 261 P C 0.586 177.972 177.300 0.143 0.000 1.215 261 P CA -0.002 63.190 63.100 0.154 0.000 0.780 261 P CB 0.672 32.440 31.700 0.113 0.000 0.898 262 E N 1.479 121.753 120.200 0.122 0.000 2.070 262 E HA -0.190 4.159 4.350 -0.002 0.000 0.197 262 E C 1.515 178.179 176.600 0.107 0.000 1.004 262 E CA 1.399 57.862 56.400 0.104 0.000 0.805 262 E CB -0.264 29.488 29.700 0.088 0.000 0.744 262 E HN 0.366 nan 8.360 nan 0.000 0.451 263 L N 0.243 121.544 121.223 0.131 0.000 2.201 263 L HA -0.128 4.211 4.340 -0.002 0.000 0.212 263 L C 2.501 179.513 176.870 0.236 0.000 1.105 263 L CA 0.317 55.265 54.840 0.181 0.000 0.775 263 L CB -0.204 42.002 42.059 0.245 0.000 0.913 263 L HN 0.087 nan 8.230 nan 0.000 0.440 264 V N -0.102 119.925 119.914 0.188 0.000 2.358 264 V HA -0.264 3.854 4.120 -0.002 0.000 0.246 264 V C 2.394 178.527 176.094 0.065 0.000 1.047 264 V CA 1.409 63.822 62.300 0.188 0.000 1.035 264 V CB -0.316 31.599 31.823 0.153 0.000 0.658 264 V HN 0.250 nan 8.190 nan 0.000 0.452 265 L N -0.243 120.997 121.223 0.028 0.000 2.056 265 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 265 L C 2.384 179.204 176.870 -0.083 0.000 1.078 265 L CA 1.729 56.532 54.840 -0.062 0.000 0.749 265 L CB -0.917 41.155 42.059 0.021 0.000 0.901 265 L HN 0.341 nan 8.230 nan 0.000 0.433 266 E N -1.214 118.985 120.200 -0.001 0.000 2.130 266 E HA -0.283 4.066 4.350 -0.002 0.000 0.196 266 E C 2.039 178.616 176.600 -0.038 0.000 0.998 266 E CA 1.650 58.041 56.400 -0.014 0.000 0.806 266 E CB -0.145 29.573 29.700 0.030 0.000 0.738 266 E HN 0.503 nan 8.360 nan 0.000 0.459 267 F N -0.801 119.049 119.950 -0.166 0.000 2.446 267 F HA 0.237 4.763 4.527 -0.001 0.000 0.292 267 F C 1.516 177.098 175.800 -0.363 0.000 1.096 267 F CA 0.988 58.855 58.000 -0.222 0.000 1.438 267 F CB 0.339 39.236 39.000 -0.172 0.000 1.107 267 F HN -0.078 nan 8.300 nan 0.000 0.546 268 A N 0.258 122.701 122.820 -0.629 0.000 2.508 268 A HA 0.251 4.570 4.320 -0.002 0.000 0.250 268 A C 1.962 178.958 177.584 -0.980 0.000 1.208 268 A CA -0.117 51.256 52.037 -1.105 0.000 0.960 268 A CB -0.624 17.591 19.000 -1.308 0.000 1.099 268 A HN 0.360 nan 8.150 nan 0.000 0.542 269 R N 0.941 121.047 120.500 -0.656 0.000 2.117 269 R HA -0.235 4.103 4.340 -0.002 0.000 0.243 269 R C 1.781 177.767 176.300 -0.523 0.000 1.143 269 R CA 2.146 57.955 56.100 -0.485 0.000 0.968 269 R CB -0.111 30.029 30.300 -0.266 0.000 0.863 269 R HN 0.452 nan 8.270 nan 0.000 0.444 270 E N -0.287 119.483 120.200 -0.717 0.000 2.265 270 E HA -0.196 4.153 4.350 -0.002 0.000 0.196 270 E C 0.873 177.078 176.600 -0.658 0.000 0.996 270 E CA 1.414 57.418 56.400 -0.660 0.000 0.832 270 E CB -0.185 29.065 29.700 -0.750 0.000 0.756 270 E HN 0.557 nan 8.360 nan 0.000 0.491 271 Y N -0.222 119.698 120.300 -0.633 0.000 2.497 271 Y HA 0.320 4.869 4.550 -0.002 0.000 0.265 271 Y C 0.717 176.405 175.900 -0.353 0.000 1.111 271 Y CA -0.332 57.352 58.100 -0.694 0.000 1.288 271 Y CB -0.103 37.840 38.460 -0.861 0.000 1.082 271 Y HN -0.056 nan 8.280 nan 0.000 0.536 272 L N 2.025 123.072 121.223 -0.292 0.000 2.464 272 L HA 0.206 4.545 4.340 -0.002 0.000 0.264 272 L C -1.992 174.833 176.870 -0.074 0.000 1.199 272 L CA -1.953 52.746 54.840 -0.235 0.000 0.818 272 L CB 0.157 41.895 42.059 -0.536 0.000 1.102 272 L HN -0.104 nan 8.230 nan 0.000 0.473 273 P HA -0.027 nan 4.420 nan 0.000 0.269 273 P C 0.553 177.896 177.300 0.072 0.000 1.209 273 P CA -0.043 63.074 63.100 0.029 0.000 0.776 273 P CB 0.764 32.474 31.700 0.016 0.000 0.876 274 E N 1.972 122.205 120.200 0.056 0.000 2.048 274 E HA -0.251 4.098 4.350 -0.002 0.000 0.202 274 E C 0.582 177.205 176.600 0.038 0.000 1.021 274 E CA 2.119 58.547 56.400 0.048 0.000 0.825 274 E CB -1.126 28.587 29.700 0.022 0.000 0.756 274 E HN 0.602 nan 8.360 nan 0.000 0.454 275 N N -0.368 118.334 118.700 0.003 0.000 2.451 275 N HA 0.158 4.897 4.740 -0.002 0.000 0.264 275 N C 0.694 176.133 175.510 -0.117 0.000 1.167 275 N CA 0.344 53.351 53.050 -0.072 0.000 0.898 275 N CB 0.255 38.715 38.487 -0.046 0.000 1.176 275 N HN 0.551 nan 8.380 nan 0.000 0.507 276 Y N 0.236 120.485 120.300 -0.084 0.000 2.241 276 Y HA -0.171 4.378 4.550 -0.002 0.000 0.286 276 Y C 1.978 177.899 175.900 0.034 0.000 1.166 276 Y CA 1.132 59.122 58.100 -0.184 0.000 1.203 276 Y CB -0.115 38.078 38.460 -0.445 0.000 0.977 276 Y HN -0.033 nan 8.280 nan 0.000 0.529 277 K N 0.459 120.209 120.400 -1.083 0.000 2.283 277 K HA -0.151 4.168 4.320 -0.002 0.000 0.202 277 K C 1.258 177.722 176.600 -0.226 0.000 1.048 277 K CA 1.308 57.163 56.287 -0.720 0.000 0.948 277 K CB -0.184 31.889 32.500 -0.711 0.000 0.742 277 K HN 0.311 nan 8.250 nan 0.000 0.458 278 D N 1.387 121.690 120.400 -0.162 0.000 2.228 278 D HA -0.172 4.467 4.640 -0.002 0.000 0.203 278 D C 0.883 177.186 176.300 0.005 0.000 0.988 278 D CA 1.110 55.076 54.000 -0.057 0.000 0.864 278 D CB -0.064 40.717 40.800 -0.032 0.000 0.928 278 D HN 0.292 nan 8.370 nan 0.000 0.469 279 D N -0.764 119.681 120.400 0.075 0.000 2.349 279 D HA 0.009 4.648 4.640 -0.002 0.000 0.215 279 D C 1.980 178.316 176.300 0.060 0.000 1.016 279 D CA 0.004 54.065 54.000 0.103 0.000 0.870 279 D CB 0.094 41.025 40.800 0.219 0.000 0.917 279 D HN 0.156 nan 8.370 nan 0.000 0.524 280 M N 0.343 119.974 119.600 0.052 0.000 2.159 280 M HA -0.103 4.375 4.480 -0.002 0.000 0.263 280 M C 2.260 178.557 176.300 -0.005 0.000 1.063 280 M CA 0.750 56.062 55.300 0.019 0.000 1.110 280 M CB -0.839 31.765 32.600 0.006 0.000 1.374 280 M HN -0.059 nan 8.290 nan 0.000 0.411 281 S N 0.427 116.123 115.700 -0.006 0.000 2.370 281 S HA -0.183 4.286 4.470 -0.002 0.000 0.226 281 S C 1.649 176.241 174.600 -0.013 0.000 1.033 281 S CA 1.721 59.915 58.200 -0.010 0.000 1.011 281 S CB 0.019 63.214 63.200 -0.009 0.000 0.852 281 S HN 0.483 nan 8.310 nan 0.000 0.457 282 E N 0.968 121.161 120.200 -0.010 0.000 2.107 282 E HA 0.078 4.427 4.350 -0.002 0.000 0.191 282 E C 1.881 178.468 176.600 -0.021 0.000 0.982 282 E CA 0.990 57.380 56.400 -0.016 0.000 0.809 282 E CB -0.294 29.399 29.700 -0.012 0.000 0.756 282 E HN 0.573 nan 8.360 nan 0.000 0.459 283 I N 1.173 121.733 120.570 -0.018 0.000 2.567 283 I HA -0.267 3.902 4.170 -0.002 0.000 0.257 283 I C 1.813 177.919 176.117 -0.018 0.000 1.184 283 I CA 1.095 62.389 61.300 -0.010 0.000 1.451 283 I CB -0.180 37.805 38.000 -0.026 0.000 1.089 283 I HN 0.138 nan 8.210 nan 0.000 0.441 284 Q N 0.607 120.385 119.800 -0.036 0.000 2.444 284 Q HA -0.060 4.279 4.340 -0.002 0.000 0.206 284 Q C 0.402 176.360 176.000 -0.069 0.000 0.948 284 Q CA -0.059 55.707 55.803 -0.061 0.000 0.946 284 Q CB -0.079 28.634 28.738 -0.040 0.000 1.027 284 Q HN 0.319 nan 8.270 nan 0.000 0.513 285 E N 2.583 122.749 120.200 -0.056 0.000 2.829 285 E HA -0.148 4.201 4.350 -0.002 0.000 0.264 285 E C -0.300 176.253 176.600 -0.077 0.000 0.922 285 E CA 0.522 56.883 56.400 -0.064 0.000 0.960 285 E CB 0.367 30.015 29.700 -0.088 0.000 0.918 285 E HN -0.096 nan 8.360 nan 0.000 0.497 286 K N 5.166 125.531 120.400 -0.059 0.000 2.451 286 K HA 0.082 4.401 4.320 -0.002 0.000 0.280 286 K C 0.167 176.736 176.600 -0.051 0.000 1.020 286 K CA -0.117 56.137 56.287 -0.054 0.000 1.008 286 K CB 0.022 32.518 32.500 -0.007 0.000 0.917 286 K HN 0.603 nan 8.250 nan 0.000 0.478 287 I N 0.276 120.808 120.570 -0.062 0.000 2.822 287 I HA 0.288 4.457 4.170 -0.002 0.000 0.312 287 I C 0.137 176.267 176.117 0.021 0.000 1.011 287 I CA -0.786 60.485 61.300 -0.048 0.000 1.105 287 I CB 1.501 39.462 38.000 -0.065 0.000 1.291 287 I HN 0.464 nan 8.210 nan 0.000 0.474 288 D N 1.692 122.102 120.400 0.017 0.000 2.338 288 D HA 0.176 4.814 4.640 -0.002 0.000 0.208 288 D C -0.147 176.350 176.300 0.328 0.000 0.997 288 D CA 1.216 55.322 54.000 0.177 0.000 0.880 288 D CB 0.547 41.499 40.800 0.254 0.000 0.980 288 D HN 0.544 nan 8.370 nan 0.000 0.509 289 F N -1.268 118.785 119.950 0.170 0.000 2.686 289 F HA 0.582 5.108 4.527 -0.002 0.000 0.311 289 F C -1.494 174.427 175.800 0.201 0.000 1.128 289 F CA -1.373 56.760 58.000 0.223 0.000 0.946 289 F CB 1.145 40.363 39.000 0.362 0.000 1.336 289 F HN -0.405 nan 8.300 nan 0.000 0.457 290 V N 1.637 121.788 119.914 0.395 0.000 2.459 290 V HA 0.758 4.877 4.120 -0.002 0.000 0.295 290 V C 0.222 176.573 176.094 0.428 0.000 1.029 290 V CA -0.449 62.017 62.300 0.276 0.000 0.874 290 V CB 1.466 33.450 31.823 0.269 0.000 0.985 290 V HN 1.147 nan 8.190 nan 0.000 0.438 291 G N 5.065 114.032 108.800 0.277 0.000 2.322 291 G HA2 0.656 4.615 3.960 -0.002 0.000 0.309 291 G HA3 0.656 4.615 3.960 -0.002 0.000 0.309 291 G C -0.933 174.083 174.900 0.193 0.000 1.121 291 G CA -0.445 44.823 45.100 0.280 0.000 0.886 291 G HN 0.581 nan 8.290 nan 0.000 0.447 292 L N 2.600 123.974 121.223 0.252 0.000 2.341 292 L HA 0.396 4.735 4.340 -0.002 0.000 0.278 292 L C -0.614 176.403 176.870 0.246 0.000 1.005 292 L CA -1.187 53.826 54.840 0.288 0.000 0.818 292 L CB 1.897 44.144 42.059 0.313 0.000 1.259 292 L HN 0.350 nan 8.230 nan 0.000 0.418 293 N N 2.062 120.905 118.700 0.239 0.000 2.473 293 N HA 0.455 5.194 4.740 -0.002 0.000 0.291 293 N C -1.385 174.295 175.510 0.284 0.000 1.083 293 N CA -0.259 52.909 53.050 0.196 0.000 0.951 293 N CB 1.720 40.316 38.487 0.183 0.000 1.164 293 N HN 0.412 nan 8.380 nan 0.000 0.480 294 Y N 1.374 121.683 120.300 0.015 0.000 2.441 294 Y HA 0.329 4.878 4.550 -0.002 0.000 0.334 294 Y C -1.041 174.805 175.900 -0.091 0.000 1.061 294 Y CA -0.540 57.615 58.100 0.092 0.000 1.032 294 Y CB 0.754 39.325 38.460 0.186 0.000 1.266 294 Y HN 0.594 nan 8.280 nan 0.000 0.441 295 Y N 1.677 121.538 120.300 -0.732 0.000 2.640 295 Y HA 0.305 4.854 4.550 -0.002 0.000 0.274 295 Y C 0.559 176.229 175.900 -0.384 0.000 1.164 295 Y CA 0.488 58.393 58.100 -0.324 0.000 1.189 295 Y CB 0.950 39.366 38.460 -0.074 0.000 1.333 295 Y HN 0.516 nan 8.280 nan 0.000 0.494 296 S N -0.578 114.799 115.700 -0.538 0.000 2.579 296 S HA 0.828 5.297 4.470 -0.002 0.000 0.272 296 S C -0.430 174.021 174.600 -0.247 0.000 1.141 296 S CA -0.479 57.581 58.200 -0.233 0.000 0.843 296 S CB 1.949 64.994 63.200 -0.258 0.000 1.122 296 S HN 0.260 nan 8.310 nan 0.000 0.468 297 G N 0.291 108.946 108.800 -0.242 0.000 2.453 297 G HA2 0.708 4.667 3.960 -0.002 0.000 0.323 297 G HA3 0.708 4.667 3.960 -0.002 0.000 0.323 297 G C -1.446 173.072 174.900 -0.636 0.000 1.198 297 G CA -0.643 44.321 45.100 -0.226 0.000 0.959 297 G HN 0.737 nan 8.290 nan 0.000 0.482 298 H N 0.661 119.695 119.070 -0.061 0.000 2.759 298 H HA 0.285 4.840 4.556 -0.002 0.000 0.354 298 H C -1.206 174.208 175.328 0.142 0.000 1.074 298 H CA -0.607 55.537 56.048 0.161 0.000 1.226 298 H CB 2.547 32.598 29.762 0.482 0.000 1.648 298 H HN 0.355 nan 8.280 nan 0.000 0.529 299 L N 4.233 125.605 121.223 0.249 0.000 2.290 299 L HA 0.301 4.639 4.340 -0.002 0.000 0.284 299 L C -0.314 176.647 176.870 0.152 0.000 1.078 299 L CA -0.370 54.551 54.840 0.135 0.000 0.815 299 L CB 0.624 42.739 42.059 0.093 0.000 1.162 299 L HN 0.441 nan 8.230 nan 0.000 0.435 300 V N 2.435 122.375 119.914 0.045 0.000 2.823 300 V HA 0.791 4.910 4.120 -0.002 0.000 0.312 300 V C -0.787 175.278 176.094 -0.048 0.000 1.072 300 V CA -0.959 61.296 62.300 -0.075 0.000 0.937 300 V CB 1.621 33.313 31.823 -0.218 0.000 1.013 300 V HN 0.823 nan 8.190 nan 0.000 0.430 301 K N 2.499 122.862 120.400 -0.062 0.000 2.477 301 K HA 0.674 4.992 4.320 -0.002 0.000 0.255 301 K C -1.051 175.547 176.600 -0.003 0.000 0.952 301 K CA -0.742 55.547 56.287 0.002 0.000 0.826 301 K CB 2.520 35.039 32.500 0.031 0.000 1.331 301 K HN 0.633 nan 8.250 nan 0.000 0.437 302 F N 2.428 122.333 119.950 -0.076 0.000 2.578 302 F HA 0.146 4.672 4.527 -0.002 0.000 0.376 302 F C -0.454 175.306 175.800 -0.066 0.000 1.085 302 F CA 0.741 58.691 58.000 -0.084 0.000 1.260 302 F CB 0.690 39.648 39.000 -0.071 0.000 1.095 302 F HN 0.700 nan 8.300 nan 0.000 0.573 303 D N 8.600 128.521 120.400 -0.798 0.000 2.602 303 D HA 0.272 4.911 4.640 -0.002 0.000 0.245 303 D C -2.068 173.827 176.300 -0.675 0.000 1.325 303 D CA -2.209 51.494 54.000 -0.494 0.000 0.952 303 D CB 2.096 42.745 40.800 -0.253 0.000 1.317 303 D HN 0.198 nan 8.370 nan 0.000 0.577 304 P HA -0.061 nan 4.420 nan 0.000 0.218 304 P C 0.368 177.562 177.300 -0.176 0.000 1.149 304 P CA 0.895 63.846 63.100 -0.249 0.000 0.817 304 P CB 0.634 32.346 31.700 0.021 0.000 0.785 305 D N -0.687 119.631 120.400 -0.137 0.000 2.360 305 D HA 0.161 4.799 4.640 -0.002 0.000 0.210 305 D C 0.908 177.153 176.300 -0.092 0.000 1.047 305 D CA 0.103 54.052 54.000 -0.085 0.000 0.854 305 D CB 0.285 41.058 40.800 -0.046 0.000 0.936 305 D HN 0.116 nan 8.370 nan 0.000 0.514 306 A N 1.602 124.336 122.820 -0.144 0.000 2.371 306 A HA 0.341 4.660 4.320 -0.002 0.000 0.257 306 A C -1.431 176.087 177.584 -0.110 0.000 1.089 306 A CA -0.962 51.005 52.037 -0.118 0.000 0.794 306 A CB 0.649 19.561 19.000 -0.147 0.000 1.029 306 A HN -0.143 nan 8.150 nan 0.000 0.488 307 P HA -0.088 nan 4.420 nan 0.000 0.219 307 P C 0.773 178.063 177.300 -0.017 0.000 1.146 307 P CA 2.007 65.102 63.100 -0.008 0.000 0.808 307 P CB 0.307 32.029 31.700 0.038 0.000 0.779 308 A N -2.502 120.255 122.820 -0.106 0.000 2.538 308 A HA 0.313 4.632 4.320 -0.002 0.000 0.269 308 A C 0.549 177.885 177.584 -0.413 0.000 1.231 308 A CA -0.106 51.768 52.037 -0.271 0.000 0.948 308 A CB -0.026 18.743 19.000 -0.385 0.000 1.110 308 A HN -0.117 nan 8.150 nan 0.000 0.529 309 K N -1.841 118.353 120.400 -0.344 0.000 3.339 309 K HA -0.120 4.199 4.320 -0.002 0.000 0.299 309 K C -0.246 176.020 176.600 -0.556 0.000 1.270 309 K CA 0.989 56.968 56.287 -0.514 0.000 0.875 309 K CB -2.983 29.204 32.500 -0.523 0.000 1.298 309 K HN 0.851 nan 8.250 nan 0.000 0.485 310 V N 0.664 120.355 119.914 -0.371 0.000 2.709 310 V HA 0.784 4.903 4.120 -0.002 0.000 0.308 310 V C -0.025 175.927 176.094 -0.237 0.000 1.062 310 V CA -0.104 62.014 62.300 -0.304 0.000 0.901 310 V CB 2.293 33.958 31.823 -0.264 0.000 1.003 310 V HN 0.528 nan 8.190 nan 0.000 0.425 311 S N 3.670 119.243 115.700 -0.212 0.000 2.570 311 S HA 0.824 5.293 4.470 -0.002 0.000 0.286 311 S C -0.962 173.566 174.600 -0.119 0.000 1.099 311 S CA -0.639 57.499 58.200 -0.103 0.000 0.913 311 S CB 1.620 64.806 63.200 -0.023 0.000 1.085 311 S HN 0.271 nan 8.310 nan 0.000 0.480 312 F N 0.833 120.806 119.950 0.039 0.000 2.380 312 F HA 0.580 5.106 4.527 -0.002 0.000 0.325 312 F C 0.192 176.035 175.800 0.072 0.000 1.136 312 F CA -0.564 57.485 58.000 0.082 0.000 1.171 312 F CB 1.165 40.235 39.000 0.116 0.000 1.230 312 F HN 0.375 nan 8.300 nan 0.000 0.554 313 V N 1.748 121.825 119.914 0.271 0.000 2.443 313 V HA 0.195 4.314 4.120 -0.002 0.000 0.293 313 V C -0.237 175.960 176.094 0.172 0.000 1.021 313 V CA -1.197 61.207 62.300 0.173 0.000 0.848 313 V CB 1.289 33.178 31.823 0.110 0.000 0.998 313 V HN 0.663 nan 8.190 nan 0.000 0.424 314 E N 4.082 124.369 120.200 0.145 0.000 2.442 314 E HA 0.217 4.566 4.350 -0.002 0.000 0.262 314 E C -0.280 176.378 176.600 0.096 0.000 1.004 314 E CA 0.152 56.624 56.400 0.121 0.000 0.928 314 E CB 0.972 30.731 29.700 0.098 0.000 0.937 314 E HN 0.489 nan 8.360 nan 0.000 0.446 315 R N 1.362 121.916 120.500 0.090 0.000 2.854 315 R HA 0.139 4.478 4.340 -0.002 0.000 0.271 315 R C -0.672 175.670 176.300 0.070 0.000 0.996 315 R CA -0.840 55.304 56.100 0.073 0.000 0.961 315 R CB 0.992 31.333 30.300 0.068 0.000 1.182 315 R HN 0.374 nan 8.270 nan 0.000 0.479 316 D N 2.379 122.815 120.400 0.061 0.000 2.688 316 D HA 0.171 4.810 4.640 -0.002 0.000 0.228 316 D C -0.776 175.563 176.300 0.064 0.000 1.116 316 D CA 0.168 54.203 54.000 0.059 0.000 1.023 316 D CB -0.259 40.570 40.800 0.049 0.000 1.100 316 D HN 0.241 nan 8.370 nan 0.000 0.487 317 L N 1.616 122.884 121.223 0.075 0.000 2.319 317 L HA 0.551 4.890 4.340 -0.002 0.000 0.267 317 L C -1.949 174.983 176.870 0.103 0.000 1.011 317 L CA -2.482 52.409 54.840 0.086 0.000 0.818 317 L CB 1.724 43.839 42.059 0.092 0.000 1.316 317 L HN 0.036 nan 8.230 nan 0.000 0.432 318 P HA 0.082 nan 4.420 nan 0.000 0.264 318 P C -1.305 176.102 177.300 0.179 0.000 1.183 318 P CA 0.254 63.442 63.100 0.147 0.000 0.763 318 P CB 0.328 32.128 31.700 0.166 0.000 0.807 319 K N 0.748 121.252 120.400 0.172 0.000 2.395 319 K HA 0.535 4.853 4.320 -0.002 0.000 0.247 319 K C 0.473 177.147 176.600 0.123 0.000 0.973 319 K CA -0.789 55.587 56.287 0.148 0.000 0.828 319 K CB 1.737 34.294 32.500 0.094 0.000 1.272 319 K HN 0.431 nan 8.250 nan 0.000 0.439 320 T N -2.236 112.301 114.554 -0.028 0.000 2.852 320 T HA 0.321 4.670 4.350 -0.002 0.000 0.281 320 T C 1.215 175.696 174.700 -0.364 0.000 0.993 320 T CA -0.300 61.569 62.100 -0.385 0.000 0.933 320 T CB 1.019 69.476 68.868 -0.686 0.000 1.187 320 T HN 0.538 nan 8.240 nan 0.000 0.559 321 A N -0.103 122.400 122.820 -0.528 0.000 2.172 321 A HA 0.091 4.410 4.320 -0.002 0.000 0.216 321 A C 2.112 179.450 177.584 -0.409 0.000 1.154 321 A CA 0.662 52.491 52.037 -0.347 0.000 0.701 321 A CB -0.885 17.932 19.000 -0.306 0.000 0.789 321 A HN 0.712 nan 8.150 nan 0.000 0.465 322 M N -1.809 117.406 119.600 -0.642 0.000 2.558 322 M HA 0.131 4.610 4.480 -0.002 0.000 0.255 322 M C 1.594 177.542 176.300 -0.588 0.000 1.113 322 M CA 0.969 55.762 55.300 -0.844 0.000 1.097 322 M CB -0.938 30.492 32.600 -1.949 0.000 1.426 322 M HN 0.772 nan 8.290 nan 0.000 0.488 323 G N -0.487 108.107 108.800 -0.344 0.000 2.157 323 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.248 323 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.248 323 G C -0.484 174.467 174.900 0.086 0.000 0.979 323 G CA -0.307 44.738 45.100 -0.092 0.000 0.650 323 G HN 0.370 nan 8.290 nan 0.000 0.529 324 W N 1.604 122.898 121.300 -0.010 0.000 2.315 324 W HA 0.616 5.275 4.660 -0.002 0.000 0.316 324 W C 0.635 177.166 176.519 0.019 0.000 1.211 324 W CA -1.531 55.816 57.345 0.003 0.000 1.201 324 W CB 0.197 29.670 29.460 0.021 0.000 1.184 324 W HN 0.222 nan 8.180 nan 0.000 0.544 325 E N 1.992 122.319 120.200 0.212 0.000 2.392 325 E HA 0.149 4.498 4.350 -0.002 0.000 0.264 325 E C -0.210 176.526 176.600 0.226 0.000 1.024 325 E CA -0.066 56.430 56.400 0.160 0.000 0.903 325 E CB 0.806 30.549 29.700 0.073 0.000 0.963 325 E HN 0.202 nan 8.360 nan 0.000 0.432 326 I N 3.337 124.071 120.570 0.273 0.000 2.301 326 I HA 0.117 4.286 4.170 -0.002 0.000 0.292 326 I C -0.664 175.607 176.117 0.256 0.000 1.046 326 I CA -0.479 61.040 61.300 0.366 0.000 1.282 326 I CB 0.683 38.941 38.000 0.430 0.000 1.409 326 I HN 0.189 nan 8.210 nan 0.000 0.484 327 V N 8.628 128.716 119.914 0.290 0.000 2.383 327 V HA 0.197 4.315 4.120 -0.002 0.000 0.264 327 V C -1.858 174.347 176.094 0.186 0.000 1.001 327 V CA -0.928 61.512 62.300 0.233 0.000 0.828 327 V CB 1.140 33.138 31.823 0.291 0.000 1.069 327 V HN 0.548 nan 8.190 nan 0.000 0.451 328 P HA -0.116 nan 4.420 nan 0.000 0.221 328 P C 1.580 178.734 177.300 -0.243 0.000 1.150 328 P CA 0.861 63.621 63.100 -0.567 0.000 0.800 328 P CB 0.321 31.648 31.700 -0.622 0.000 0.787 329 E N -0.084 120.056 120.200 -0.100 0.000 2.338 329 E HA -0.094 4.255 4.350 -0.002 0.000 0.197 329 E C 1.997 178.480 176.600 -0.196 0.000 1.007 329 E CA 1.478 57.829 56.400 -0.082 0.000 0.849 329 E CB -1.530 28.152 29.700 -0.031 0.000 0.774 329 E HN 0.203 nan 8.360 nan 0.000 0.506 330 G N 1.785 110.426 108.800 -0.264 0.000 2.448 330 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.219 330 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.219 330 G C 1.582 176.067 174.900 -0.691 0.000 1.127 330 G CA 0.550 45.309 45.100 -0.568 0.000 0.766 330 G HN 0.340 nan 8.290 nan 0.000 0.552 331 I N -0.944 119.219 120.570 -0.678 0.000 2.439 331 I HA -0.032 4.136 4.170 -0.002 0.000 0.251 331 I C 2.355 178.404 176.117 -0.113 0.000 1.139 331 I CA 0.791 61.792 61.300 -0.498 0.000 1.438 331 I CB 0.013 37.971 38.000 -0.070 0.000 1.085 331 I HN 0.339 nan 8.210 nan 0.000 0.427 332 Y N 0.140 120.348 120.300 -0.154 0.000 2.163 332 Y HA -0.316 4.233 4.550 -0.002 0.000 0.288 332 Y C 2.252 178.101 175.900 -0.084 0.000 1.136 332 Y CA 1.902 59.953 58.100 -0.081 0.000 1.147 332 Y CB -0.729 37.693 38.460 -0.063 0.000 0.987 332 Y HN 0.323 nan 8.280 nan 0.000 0.509 333 W N 0.734 121.852 121.300 -0.304 0.000 2.333 333 W HA -0.288 4.370 4.660 -0.002 0.000 0.316 333 W C 2.214 178.577 176.519 -0.260 0.000 1.215 333 W CA 2.478 59.593 57.345 -0.384 0.000 1.278 333 W CB -0.634 28.467 29.460 -0.599 0.000 1.154 333 W HN 0.233 nan 8.180 nan 0.000 0.486 334 I N 0.344 120.973 120.570 0.099 0.000 2.286 334 I HA -0.271 3.898 4.170 -0.002 0.000 0.248 334 I C 2.307 178.397 176.117 -0.046 0.000 1.115 334 I CA 1.617 63.002 61.300 0.142 0.000 1.392 334 I CB -0.637 37.576 38.000 0.355 0.000 1.065 334 I HN 0.027 nan 8.210 nan 0.000 0.418 335 L N -0.149 121.005 121.223 -0.115 0.000 2.017 335 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 335 L C 2.580 179.289 176.870 -0.267 0.000 1.073 335 L CA 1.228 55.987 54.840 -0.135 0.000 0.745 335 L CB -0.747 41.258 42.059 -0.090 0.000 0.894 335 L HN 0.094 nan 8.230 nan 0.000 0.432 336 K N 0.171 120.301 120.400 -0.449 0.000 2.057 336 K HA -0.224 4.095 4.320 -0.002 0.000 0.207 336 K C 2.154 178.485 176.600 -0.448 0.000 1.049 336 K CA 1.296 57.282 56.287 -0.502 0.000 0.931 336 K CB -0.195 31.871 32.500 -0.723 0.000 0.714 336 K HN 0.035 nan 8.250 nan 0.000 0.440 337 K N 1.201 121.255 120.400 -0.577 0.000 2.057 337 K HA -0.074 4.245 4.320 -0.002 0.000 0.207 337 K C 1.942 178.416 176.600 -0.210 0.000 1.049 337 K CA 0.794 56.758 56.287 -0.538 0.000 0.931 337 K CB -0.490 31.404 32.500 -1.010 0.000 0.714 337 K HN -0.064 nan 8.250 nan 0.000 0.440 338 V N 0.638 120.425 119.914 -0.212 0.000 2.548 338 V HA -0.180 3.939 4.120 -0.002 0.000 0.249 338 V C 2.220 178.172 176.094 -0.238 0.000 1.055 338 V CA 2.028 64.112 62.300 -0.360 0.000 1.065 338 V CB -0.290 31.164 31.823 -0.615 0.000 0.681 338 V HN 0.444 nan 8.190 nan 0.000 0.462 339 K N 0.067 120.338 120.400 -0.215 0.000 2.032 339 K HA -0.237 4.082 4.320 -0.002 0.000 0.209 339 K C 1.998 178.484 176.600 -0.190 0.000 1.048 339 K CA 2.330 58.509 56.287 -0.180 0.000 0.927 339 K CB -0.267 32.129 32.500 -0.172 0.000 0.712 339 K HN 0.615 nan 8.250 nan 0.000 0.441 340 E N 0.018 120.089 120.200 -0.214 0.000 2.106 340 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 340 E C 1.935 178.395 176.600 -0.233 0.000 0.984 340 E CA 1.419 57.696 56.400 -0.204 0.000 0.806 340 E CB 0.102 29.675 29.700 -0.213 0.000 0.750 340 E HN 0.447 nan 8.360 nan 0.000 0.458 341 E N -0.848 119.175 120.200 -0.296 0.000 2.190 341 E HA -0.056 4.292 4.350 -0.002 0.000 0.191 341 E C 0.836 176.960 176.600 -0.792 0.000 0.978 341 E CA 0.696 56.780 56.400 -0.527 0.000 0.839 341 E CB 0.326 29.683 29.700 -0.572 0.000 0.787 341 E HN 0.291 nan 8.360 nan 0.000 0.473 342 Y N -0.768 119.415 120.300 -0.196 0.000 2.448 342 Y HA 0.200 4.749 4.550 -0.002 0.000 0.257 342 Y C 0.228 175.826 175.900 -0.504 0.000 1.089 342 Y CA -0.625 57.231 58.100 -0.406 0.000 1.245 342 Y CB 0.334 38.499 38.460 -0.492 0.000 1.282 342 Y HN -0.129 nan 8.280 nan 0.000 0.529 343 N N 1.645 120.216 118.700 -0.215 0.000 2.689 343 N HA -0.136 4.602 4.740 -0.002 0.000 0.263 343 N C -2.806 172.611 175.510 -0.155 0.000 0.987 343 N CA 0.156 53.107 53.050 -0.165 0.000 0.782 343 N CB -0.338 38.072 38.487 -0.128 0.000 0.903 343 N HN 0.161 nan 8.380 nan 0.000 0.547 344 P HA 0.107 nan 4.420 nan 0.000 0.269 344 P C -1.762 175.574 177.300 0.060 0.000 1.215 344 P CA -0.995 62.112 63.100 0.013 0.000 0.780 344 P CB 0.440 32.206 31.700 0.110 0.000 0.898 345 P HA -0.024 nan 4.420 nan 0.000 0.219 345 P C 0.067 177.423 177.300 0.092 0.000 1.150 345 P CA 1.427 64.587 63.100 0.099 0.000 0.814 345 P CB 0.576 32.354 31.700 0.130 0.000 0.787 346 E N -1.133 119.153 120.200 0.144 0.000 2.331 346 E HA 0.499 4.848 4.350 -0.002 0.000 0.275 346 E C -1.394 175.299 176.600 0.155 0.000 0.895 346 E CA -0.875 55.592 56.400 0.111 0.000 0.753 346 E CB 3.081 32.892 29.700 0.185 0.000 1.216 346 E HN -0.317 nan 8.360 nan 0.000 0.434 347 V N 2.352 122.267 119.914 0.002 0.000 2.789 347 V HA 0.463 4.582 4.120 -0.002 0.000 0.311 347 V C -1.445 174.587 176.094 -0.104 0.000 1.073 347 V CA -0.802 61.548 62.300 0.084 0.000 0.921 347 V CB 1.393 33.250 31.823 0.057 0.000 1.009 347 V HN 0.585 nan 8.190 nan 0.000 0.426 348 Y N 2.823 123.228 120.300 0.176 0.000 2.485 348 Y HA 0.574 5.123 4.550 -0.002 0.000 0.345 348 Y C 0.014 176.019 175.900 0.175 0.000 0.998 348 Y CA -1.077 57.096 58.100 0.123 0.000 1.059 348 Y CB 1.864 40.353 38.460 0.049 0.000 1.234 348 Y HN 0.334 nan 8.280 nan 0.000 0.461 349 I N 2.850 123.635 120.570 0.357 0.000 2.308 349 I HA 0.060 4.229 4.170 -0.002 0.000 0.293 349 I C 1.022 177.297 176.117 0.263 0.000 1.078 349 I CA 0.099 61.578 61.300 0.299 0.000 1.292 349 I CB 0.599 38.806 38.000 0.346 0.000 1.423 349 I HN 0.815 nan 8.210 nan 0.000 0.493 350 T N 2.358 117.014 114.554 0.171 0.000 3.065 350 T HA 0.258 4.607 4.350 -0.002 0.000 0.252 350 T C 0.510 175.237 174.700 0.045 0.000 1.099 350 T CA 0.066 62.170 62.100 0.007 0.000 1.063 350 T CB 0.343 69.158 68.868 -0.087 0.000 0.948 350 T HN 0.565 nan 8.240 nan 0.000 0.506 351 E N 0.841 121.084 120.200 0.072 0.000 2.347 351 E HA 0.410 4.759 4.350 -0.002 0.000 0.285 351 E C -1.523 174.996 176.600 -0.135 0.000 0.925 351 E CA -0.688 55.760 56.400 0.080 0.000 0.779 351 E CB 1.878 31.659 29.700 0.135 0.000 1.233 351 E HN 0.240 nan 8.360 nan 0.000 0.414 352 N N 1.819 120.424 118.700 -0.158 0.000 2.452 352 N HA 0.601 5.340 4.740 -0.002 0.000 0.277 352 N C -1.222 174.317 175.510 0.048 0.000 1.078 352 N CA -0.255 52.660 53.050 -0.224 0.000 0.947 352 N CB 2.149 40.682 38.487 0.078 0.000 1.655 352 N HN 0.643 nan 8.380 nan 0.000 0.490 353 G N 0.792 109.659 108.800 0.111 0.000 2.342 353 G HA2 0.701 4.660 3.960 -0.002 0.000 0.297 353 G HA3 0.701 4.660 3.960 -0.002 0.000 0.297 353 G C -2.139 172.831 174.900 0.117 0.000 1.313 353 G CA -0.059 45.235 45.100 0.323 0.000 0.830 353 G HN 0.731 nan 8.290 nan 0.000 0.506 354 A N -1.365 121.456 122.820 0.001 0.000 2.547 354 A HA 0.970 5.289 4.320 -0.002 0.000 0.297 354 A C -0.230 176.838 177.584 -0.860 0.000 1.056 354 A CA 0.290 52.017 52.037 -0.518 0.000 0.688 354 A CB 1.336 19.713 19.000 -1.039 0.000 1.282 354 A HN 2.430 nan 8.150 nan 0.000 0.400 355 A N 1.177 123.108 122.820 -1.482 0.000 2.301 355 A HA 0.821 5.140 4.320 -0.002 0.000 0.298 355 A C -0.955 175.972 177.584 -1.094 0.000 1.185 355 A CA 0.010 51.235 52.037 -1.354 0.000 0.830 355 A CB -0.177 17.967 19.000 -1.427 0.000 1.112 355 A HN 0.824 nan 8.150 nan 0.000 0.508 356 F N -0.115 119.640 119.950 -0.325 0.000 2.629 356 F HA 0.343 4.869 4.527 -0.002 0.000 0.316 356 F C 0.075 175.803 175.800 -0.120 0.000 1.081 356 F CA -0.901 56.989 58.000 -0.183 0.000 0.954 356 F CB 1.847 40.776 39.000 -0.119 0.000 1.337 356 F HN 0.573 nan 8.300 nan 0.000 0.474 357 D N 1.547 122.036 120.400 0.148 0.000 2.608 357 D HA 0.065 4.703 4.640 -0.002 0.000 0.224 357 D C -0.825 175.537 176.300 0.103 0.000 1.123 357 D CA -0.053 53.998 54.000 0.086 0.000 1.030 357 D CB -0.522 40.317 40.800 0.066 0.000 1.093 357 D HN 0.245 nan 8.370 nan 0.000 0.497 358 D N 1.323 121.802 120.400 0.133 0.000 2.389 358 D HA 0.145 4.784 4.640 -0.002 0.000 0.247 358 D C 0.309 176.686 176.300 0.128 0.000 1.128 358 D CA -0.088 53.993 54.000 0.134 0.000 0.884 358 D CB 1.686 42.617 40.800 0.220 0.000 1.194 358 D HN 0.208 nan 8.370 nan 0.000 0.441 359 V N -0.768 119.146 119.914 0.001 0.000 2.735 359 V HA 0.461 4.580 4.120 -0.002 0.000 0.310 359 V C -0.143 175.802 176.094 -0.249 0.000 1.061 359 V CA -1.028 61.224 62.300 -0.080 0.000 0.913 359 V CB 1.797 33.602 31.823 -0.030 0.000 1.005 359 V HN 0.192 nan 8.190 nan 0.000 0.428 360 V N 4.604 124.293 119.914 -0.375 0.000 2.439 360 V HA 0.333 4.452 4.120 -0.002 0.000 0.271 360 V C 1.015 176.993 176.094 -0.193 0.000 1.040 360 V CA 0.441 62.517 62.300 -0.374 0.000 1.002 360 V CB 0.493 32.067 31.823 -0.414 0.000 1.000 360 V HN 1.181 nan 8.190 nan 0.000 0.477 361 S N 4.369 119.973 115.700 -0.160 0.000 2.655 361 S HA 0.268 4.737 4.470 -0.002 0.000 0.265 361 S C 0.994 175.561 174.600 -0.054 0.000 1.240 361 S CA -0.767 57.394 58.200 -0.065 0.000 0.986 361 S CB 0.810 64.025 63.200 0.026 0.000 0.985 361 S HN 0.673 nan 8.310 nan 0.000 0.562 362 E N 1.360 121.549 120.200 -0.019 0.000 2.267 362 E HA -0.155 4.194 4.350 -0.002 0.000 0.197 362 E C 1.184 177.777 176.600 -0.013 0.000 0.998 362 E CA 1.270 57.660 56.400 -0.017 0.000 0.830 362 E CB -0.594 29.102 29.700 -0.006 0.000 0.751 362 E HN 0.842 nan 8.360 nan 0.000 0.491 363 D N -0.850 119.554 120.400 0.005 0.000 2.349 363 D HA 0.039 4.678 4.640 -0.002 0.000 0.224 363 D C 1.291 177.577 176.300 -0.023 0.000 1.029 363 D CA 0.769 54.776 54.000 0.012 0.000 0.879 363 D CB -0.151 40.691 40.800 0.070 0.000 0.906 363 D HN 0.167 nan 8.370 nan 0.000 0.528 364 G N -0.052 108.711 108.800 -0.061 0.000 2.176 364 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.253 364 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.253 364 G C 0.316 175.136 174.900 -0.132 0.000 0.979 364 G CA 0.052 45.099 45.100 -0.087 0.000 0.641 364 G HN 0.492 nan 8.290 nan 0.000 0.530 365 R N -1.036 119.350 120.500 -0.191 0.000 2.691 365 R HA 0.691 5.030 4.340 -0.002 0.000 0.259 365 R C -0.461 175.556 176.300 -0.472 0.000 1.048 365 R CA -0.735 55.176 56.100 -0.316 0.000 1.086 365 R CB 1.860 31.930 30.300 -0.383 0.000 1.166 365 R HN 0.087 nan 8.270 nan 0.000 0.526 366 V N 2.614 122.272 119.914 -0.427 0.000 2.304 366 V HA 0.167 4.286 4.120 -0.002 0.000 0.278 366 V C -0.519 175.402 176.094 -0.288 0.000 1.018 366 V CA -0.714 61.377 62.300 -0.349 0.000 0.814 366 V CB 0.932 32.615 31.823 -0.234 0.000 1.021 366 V HN 0.652 nan 8.190 nan 0.000 0.440 367 H N 4.371 123.417 119.070 -0.040 0.000 2.820 367 H HA 0.192 4.747 4.556 -0.002 0.000 0.248 367 H C 0.056 175.349 175.328 -0.058 0.000 1.714 367 H CA -0.494 55.535 56.048 -0.032 0.000 1.334 367 H CB 0.182 29.922 29.762 -0.038 0.000 1.693 367 H HN 0.743 nan 8.280 nan 0.000 0.548 368 D N 0.951 121.366 120.400 0.025 0.000 2.943 368 D HA -0.042 4.597 4.640 -0.002 0.000 0.249 368 D C 1.061 177.293 176.300 -0.114 0.000 1.231 368 D CA -0.338 53.632 54.000 -0.049 0.000 0.979 368 D CB 0.303 41.096 40.800 -0.012 0.000 1.053 368 D HN 0.366 nan 8.370 nan 0.000 0.504 369 Q N 1.269 120.998 119.800 -0.118 0.000 2.226 369 Q HA -0.228 4.111 4.340 -0.002 0.000 0.204 369 Q C 0.989 176.835 176.000 -0.256 0.000 0.975 369 Q CA 1.582 57.285 55.803 -0.166 0.000 0.866 369 Q CB 0.146 28.807 28.738 -0.127 0.000 0.915 369 Q HN 0.392 nan 8.270 nan 0.000 0.440 370 N N 0.363 118.824 118.700 -0.399 0.000 2.149 370 N HA -0.237 4.502 4.740 -0.002 0.000 0.188 370 N C 1.573 176.780 175.510 -0.505 0.000 1.019 370 N CA 1.537 54.200 53.050 -0.646 0.000 0.857 370 N CB -0.609 37.082 38.487 -1.327 0.000 0.997 370 N HN 0.206 nan 8.380 nan 0.000 0.426 371 R N 0.361 120.648 120.500 -0.355 0.000 2.092 371 R HA 0.147 4.486 4.340 -0.002 0.000 0.231 371 R C 2.040 178.336 176.300 -0.007 0.000 1.119 371 R CA 0.778 56.917 56.100 0.066 0.000 0.970 371 R CB -0.208 30.176 30.300 0.140 0.000 0.864 371 R HN 0.235 nan 8.270 nan 0.000 0.440 372 I N 0.958 121.395 120.570 -0.223 0.000 2.226 372 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 372 I C 1.496 177.305 176.117 -0.514 0.000 1.100 372 I CA 1.312 62.253 61.300 -0.598 0.000 1.374 372 I CB -0.247 37.302 38.000 -0.752 0.000 1.057 372 I HN 0.211 nan 8.210 nan 0.000 0.413 373 D N -0.131 120.117 120.400 -0.252 0.000 2.144 373 D HA -0.218 4.421 4.640 -0.002 0.000 0.200 373 D C 1.898 178.240 176.300 0.069 0.000 0.978 373 D CA 1.207 55.137 54.000 -0.116 0.000 0.833 373 D CB -0.293 40.462 40.800 -0.075 0.000 0.961 373 D HN 0.350 nan 8.370 nan 0.000 0.470 374 Y N 1.756 122.107 120.300 0.085 0.000 2.097 374 Y HA -0.197 4.352 4.550 -0.002 0.000 0.282 374 Y C 2.277 178.397 175.900 0.366 0.000 1.152 374 Y CA 1.422 59.701 58.100 0.299 0.000 1.136 374 Y CB -0.445 38.244 38.460 0.382 0.000 0.975 374 Y HN -0.116 nan 8.280 nan 0.000 0.498 375 L N 0.234 121.726 121.223 0.448 0.000 2.017 375 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 375 L C 2.622 179.732 176.870 0.399 0.000 1.073 375 L CA 1.942 57.058 54.840 0.461 0.000 0.745 375 L CB -0.653 41.661 42.059 0.425 0.000 0.894 375 L HN 0.168 nan 8.230 nan 0.000 0.432 376 K N 0.473 120.985 120.400 0.186 0.000 2.063 376 K HA -0.220 4.099 4.320 -0.002 0.000 0.208 376 K C 2.112 178.845 176.600 0.222 0.000 1.048 376 K CA 1.526 58.001 56.287 0.313 0.000 0.928 376 K CB -0.098 32.476 32.500 0.124 0.000 0.713 376 K HN 0.271 nan 8.250 nan 0.000 0.442 377 A N 0.499 123.400 122.820 0.134 0.000 1.898 377 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 377 A C 1.740 179.335 177.584 0.017 0.000 1.181 377 A CA 1.725 53.783 52.037 0.036 0.000 0.620 377 A CB -0.816 18.152 19.000 -0.054 0.000 0.819 377 A HN 0.473 nan 8.150 nan 0.000 0.442 378 H N -0.465 118.650 119.070 0.075 0.000 2.395 378 H HA 0.070 4.625 4.556 -0.002 0.000 0.299 378 H C 1.889 177.347 175.328 0.217 0.000 1.070 378 H CA 1.579 57.716 56.048 0.148 0.000 1.356 378 H CB -0.208 29.674 29.762 0.199 0.000 1.401 378 H HN 0.446 nan 8.280 nan 0.000 0.524 379 I N -0.085 120.672 120.570 0.311 0.000 2.226 379 I HA -0.212 3.956 4.170 -0.002 0.000 0.245 379 I C 2.673 179.011 176.117 0.368 0.000 1.100 379 I CA 1.377 62.816 61.300 0.232 0.000 1.374 379 I CB -0.489 37.617 38.000 0.178 0.000 1.057 379 I HN 0.383 nan 8.210 nan 0.000 0.413 380 G N -0.116 108.843 108.800 0.265 0.000 2.422 380 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 380 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 380 G C 1.581 176.624 174.900 0.238 0.000 1.146 380 G CA 0.372 45.595 45.100 0.205 0.000 0.769 380 G HN 0.299 nan 8.290 nan 0.000 0.547 381 Q N 0.418 120.325 119.800 0.178 0.000 2.119 381 Q HA 0.037 4.375 4.340 -0.002 0.000 0.201 381 Q C 2.974 179.132 176.000 0.263 0.000 0.972 381 Q CA 1.263 57.163 55.803 0.162 0.000 0.847 381 Q CB -0.584 28.197 28.738 0.072 0.000 0.903 381 Q HN 0.461 nan 8.270 nan 0.000 0.433 382 A N -0.019 122.982 122.820 0.302 0.000 1.933 382 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 382 A C 1.868 179.595 177.584 0.239 0.000 1.175 382 A CA 1.238 53.464 52.037 0.315 0.000 0.628 382 A CB -1.026 18.224 19.000 0.417 0.000 0.814 382 A HN 0.554 nan 8.150 nan 0.000 0.444 383 W N 0.910 122.209 121.300 -0.001 0.000 2.358 383 W HA -0.197 4.462 4.660 -0.002 0.000 0.303 383 W C 2.192 178.582 176.519 -0.216 0.000 1.208 383 W CA 2.163 59.262 57.345 -0.410 0.000 1.274 383 W CB -0.028 29.131 29.460 -0.502 0.000 1.138 383 W HN 0.290 nan 8.180 nan 0.000 0.515 384 K N 0.295 120.793 120.400 0.164 0.000 2.063 384 K HA -0.213 4.106 4.320 -0.002 0.000 0.208 384 K C 2.150 178.755 176.600 0.008 0.000 1.048 384 K CA 1.844 58.145 56.287 0.024 0.000 0.928 384 K CB -0.564 31.988 32.500 0.086 0.000 0.713 384 K HN 0.161 nan 8.250 nan 0.000 0.442 385 A N 1.363 124.274 122.820 0.152 0.000 1.908 385 A HA -0.149 4.169 4.320 -0.002 0.000 0.218 385 A C 2.087 179.599 177.584 -0.119 0.000 1.181 385 A CA 1.566 53.627 52.037 0.040 0.000 0.627 385 A CB -0.568 18.436 19.000 0.006 0.000 0.818 385 A HN 0.375 nan 8.150 nan 0.000 0.445 386 I N -0.386 120.058 120.570 -0.211 0.000 2.226 386 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 386 I C 2.401 178.300 176.117 -0.364 0.000 1.100 386 I CA 1.115 62.243 61.300 -0.287 0.000 1.374 386 I CB -0.388 37.375 38.000 -0.395 0.000 1.057 386 I HN 0.323 nan 8.210 nan 0.000 0.413 387 Q N 0.869 120.342 119.800 -0.546 0.000 2.297 387 Q HA -0.194 4.145 4.340 -0.002 0.000 0.208 387 Q C 1.313 177.146 176.000 -0.279 0.000 0.981 387 Q CA 1.314 56.805 55.803 -0.521 0.000 0.876 387 Q CB -0.432 27.857 28.738 -0.748 0.000 0.921 387 Q HN 0.633 nan 8.270 nan 0.000 0.446 388 E N -1.015 119.068 120.200 -0.196 0.000 2.465 388 E HA 0.269 4.618 4.350 -0.002 0.000 0.195 388 E C 0.553 177.082 176.600 -0.119 0.000 1.028 388 E CA 0.296 56.626 56.400 -0.117 0.000 0.899 388 E CB 0.581 30.255 29.700 -0.042 0.000 1.032 388 E HN 0.430 nan 8.360 nan 0.000 0.468 389 G N 0.881 109.599 108.800 -0.136 0.000 2.184 389 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.206 389 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.206 389 G C 0.368 175.205 174.900 -0.105 0.000 0.995 389 G CA -0.209 44.823 45.100 -0.112 0.000 0.651 389 G HN 0.146 nan 8.290 nan 0.000 0.511 390 V N 3.010 122.854 119.914 -0.117 0.000 2.521 390 V HA 0.347 4.466 4.120 -0.002 0.000 0.286 390 V C -1.006 175.046 176.094 -0.071 0.000 1.034 390 V CA -0.271 61.968 62.300 -0.101 0.000 1.045 390 V CB 1.227 32.983 31.823 -0.111 0.000 0.974 390 V HN 0.248 nan 8.190 nan 0.000 0.480 391 P HA 0.159 nan 4.420 nan 0.000 0.220 391 P C -0.471 176.800 177.300 -0.048 0.000 1.806 391 P CA -0.394 62.681 63.100 -0.041 0.000 0.976 391 P CB 0.261 31.943 31.700 -0.030 0.000 1.952 392 L N 2.073 123.291 121.223 -0.008 0.000 2.369 392 L HA 0.153 4.491 4.340 -0.002 0.000 0.279 392 L C 1.114 178.006 176.870 0.036 0.000 1.108 392 L CA 0.664 55.523 54.840 0.032 0.000 0.852 392 L CB 0.493 42.653 42.059 0.169 0.000 1.169 392 L HN -0.124 nan 8.230 nan 0.000 0.452 393 K N 3.915 124.093 120.400 -0.371 0.000 2.354 393 K HA 0.488 4.807 4.320 -0.002 0.000 0.194 393 K C 0.420 176.442 176.600 -0.963 0.000 1.038 393 K CA 0.498 56.459 56.287 -0.543 0.000 1.052 393 K CB 0.814 32.855 32.500 -0.763 0.000 0.861 393 K HN 0.752 nan 8.250 nan 0.000 0.535 394 G N 0.155 108.349 108.800 -1.010 0.000 2.547 394 G HA2 0.387 4.345 3.960 -0.002 0.000 0.291 394 G HA3 0.387 4.345 3.960 -0.002 0.000 0.291 394 G C -2.324 172.387 174.900 -0.314 0.000 1.471 394 G CA -0.664 43.783 45.100 -1.089 0.000 0.798 394 G HN 0.003 nan 8.290 nan 0.000 0.504 395 Y N 0.317 120.322 120.300 -0.491 0.000 2.361 395 Y HA 0.721 5.269 4.550 -0.002 0.000 0.328 395 Y C -1.854 174.019 175.900 -0.044 0.000 1.044 395 Y CA -1.400 56.715 58.100 0.025 0.000 1.085 395 Y CB 1.540 40.126 38.460 0.210 0.000 1.194 395 Y HN 0.442 nan 8.280 nan 0.000 0.438 396 F N 5.647 125.425 119.950 -0.287 0.000 2.426 396 F HA 0.520 5.046 4.527 -0.002 0.000 0.348 396 F C -0.327 175.280 175.800 -0.321 0.000 1.124 396 F CA -1.134 56.764 58.000 -0.170 0.000 1.008 396 F CB 1.531 40.465 39.000 -0.109 0.000 1.139 396 F HN 0.195 nan 8.300 nan 0.000 0.452 397 V N 3.962 123.868 119.914 -0.014 0.000 2.508 397 V HA -0.076 4.043 4.120 -0.002 0.000 0.281 397 V C -0.214 175.959 176.094 0.131 0.000 1.041 397 V CA -0.572 61.714 62.300 -0.023 0.000 1.016 397 V CB 0.544 32.255 31.823 -0.186 0.000 0.984 397 V HN 0.729 nan 8.190 nan 0.000 0.478 398 W N 5.847 127.181 121.300 0.057 0.000 2.332 398 W HA 0.539 5.197 4.660 -0.002 0.000 0.306 398 W C -0.014 176.622 176.519 0.195 0.000 1.149 398 W CA -0.064 57.355 57.345 0.124 0.000 1.271 398 W CB 1.569 31.131 29.460 0.170 0.000 1.243 398 W HN 0.613 nan 8.180 nan 0.000 0.459 399 S N 4.294 119.821 115.700 -0.289 0.000 2.632 399 S HA 0.286 4.755 4.470 -0.002 0.000 0.289 399 S C 0.417 174.833 174.600 -0.306 0.000 1.115 399 S CA -0.729 57.012 58.200 -0.765 0.000 0.889 399 S CB 1.533 63.917 63.200 -1.359 0.000 1.116 399 S HN 0.549 nan 8.310 nan 0.000 0.486 400 L N 2.775 123.849 121.223 -0.248 0.000 2.042 400 L HA 0.332 4.671 4.340 -0.002 0.000 0.210 400 L C -0.189 176.604 176.870 -0.127 0.000 1.076 400 L CA 1.936 56.706 54.840 -0.116 0.000 0.749 400 L CB -0.431 41.582 42.059 -0.076 0.000 0.893 400 L HN 0.625 nan 8.230 nan 0.000 0.432 401 L N -0.235 120.880 121.223 -0.181 0.000 2.370 401 L HA 0.387 4.726 4.340 -0.002 0.000 0.266 401 L C -0.597 176.214 176.870 -0.098 0.000 1.002 401 L CA -1.195 53.571 54.840 -0.122 0.000 0.818 401 L CB 1.448 43.447 42.059 -0.101 0.000 1.325 401 L HN -0.165 nan 8.230 nan 0.000 0.418 402 D N 2.661 123.023 120.400 -0.063 0.000 2.472 402 D HA 0.163 4.802 4.640 -0.002 0.000 0.237 402 D C -0.414 175.965 176.300 0.131 0.000 1.141 402 D CA 0.547 54.557 54.000 0.017 0.000 0.875 402 D CB 0.523 41.252 40.800 -0.117 0.000 1.192 402 D HN 0.676 nan 8.370 nan 0.000 0.450 403 N N -0.149 118.692 118.700 0.235 0.000 3.364 403 N HA 0.143 4.882 4.740 -0.002 0.000 0.294 403 N C -1.093 174.537 175.510 0.200 0.000 1.562 403 N CA -0.781 52.429 53.050 0.268 0.000 0.862 403 N CB 0.529 39.057 38.487 0.068 0.000 1.691 403 N HN 0.206 nan 8.380 nan 0.000 0.572 404 F N 1.661 121.510 119.950 -0.169 0.000 2.490 404 F HA 0.141 4.667 4.527 -0.002 0.000 0.357 404 F C 0.759 176.158 175.800 -0.668 0.000 1.166 404 F CA -0.173 57.395 58.000 -0.719 0.000 1.116 404 F CB 0.222 38.788 39.000 -0.724 0.000 1.171 404 F HN 0.550 nan 8.300 nan 0.000 0.576 405 E N 7.225 126.920 120.200 -0.843 0.000 2.392 405 E HA 0.150 4.498 4.350 -0.002 0.000 0.307 405 E C -0.161 176.034 176.600 -0.674 0.000 1.505 405 E CA -0.007 56.038 56.400 -0.592 0.000 1.716 405 E CB -0.589 29.043 29.700 -0.113 0.000 1.450 405 E HN 0.708 nan 8.360 nan 0.000 0.484 406 W N 0.735 121.462 121.300 -0.954 0.000 2.047 406 W HA -0.469 4.190 4.660 -0.002 0.000 0.283 406 W C 1.783 178.074 176.519 -0.380 0.000 1.201 406 W CA 0.910 57.805 57.345 -0.751 0.000 1.140 406 W CB -1.653 27.545 29.460 -0.437 0.000 0.885 406 W HN 0.314 nan 8.180 nan 0.000 0.538 407 A N 0.131 123.214 122.820 0.438 0.000 2.172 407 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 407 A C 1.574 179.237 177.584 0.132 0.000 1.154 407 A CA 1.809 54.091 52.037 0.409 0.000 0.701 407 A CB -0.563 18.756 19.000 0.532 0.000 0.789 407 A HN 0.476 nan 8.150 nan 0.000 0.465 408 E N -0.448 119.758 120.200 0.011 0.000 2.481 408 E HA 0.200 4.549 4.350 -0.002 0.000 0.195 408 E C 1.454 177.933 176.600 -0.202 0.000 1.047 408 E CA 0.570 56.934 56.400 -0.060 0.000 0.867 408 E CB -0.425 29.256 29.700 -0.032 0.000 0.858 408 E HN 0.636 nan 8.360 nan 0.000 0.513 409 G N 1.358 109.867 108.800 -0.484 0.000 2.575 409 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.267 409 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.267 409 G C 0.312 174.845 174.900 -0.612 0.000 1.264 409 G CA 0.393 45.106 45.100 -0.644 0.000 0.935 409 G HN 0.303 nan 8.290 nan 0.000 0.568 410 Y N 1.650 121.886 120.300 -0.107 0.000 2.529 410 Y HA 0.228 4.777 4.550 -0.002 0.000 0.290 410 Y C 2.944 178.828 175.900 -0.027 0.000 1.177 410 Y CA 1.258 59.288 58.100 -0.117 0.000 1.305 410 Y CB 0.008 38.270 38.460 -0.330 0.000 1.047 410 Y HN 0.615 nan 8.280 nan 0.000 0.522 411 S N -1.104 114.617 115.700 0.035 0.000 2.515 411 S HA 0.012 4.481 4.470 -0.002 0.000 0.231 411 S C 0.509 175.112 174.600 0.004 0.000 0.987 411 S CA 0.240 58.462 58.200 0.037 0.000 0.936 411 S CB -0.022 63.181 63.200 0.006 0.000 0.766 411 S HN -0.042 nan 8.310 nan 0.000 0.528 412 K N 1.897 122.294 120.400 -0.004 0.000 2.358 412 K HA 0.434 4.753 4.320 -0.002 0.000 0.260 412 K C -0.929 175.686 176.600 0.025 0.000 0.956 412 K CA -0.176 56.080 56.287 -0.051 0.000 0.834 412 K CB 1.700 34.173 32.500 -0.045 0.000 1.102 412 K HN 0.244 nan 8.250 nan 0.000 0.431 413 R N 2.507 122.963 120.500 -0.074 0.000 2.265 413 R HA 0.345 4.684 4.340 -0.002 0.000 0.328 413 R C 0.095 176.339 176.300 -0.093 0.000 0.969 413 R CA -0.248 55.855 56.100 0.006 0.000 0.832 413 R CB 0.519 30.820 30.300 0.002 0.000 1.139 413 R HN 0.490 nan 8.270 nan 0.000 0.457 414 F N 0.304 120.282 119.950 0.046 0.000 2.682 414 F HA 0.240 4.766 4.527 -0.002 0.000 0.308 414 F C 1.596 177.404 175.800 0.014 0.000 1.093 414 F CA -0.364 57.686 58.000 0.083 0.000 1.244 414 F CB 0.880 40.045 39.000 0.276 0.000 1.052 414 F HN 0.609 nan 8.300 nan 0.000 0.573 415 G N 0.957 109.826 108.800 0.115 0.000 2.594 415 G HA2 0.278 4.237 3.960 -0.002 0.000 0.243 415 G HA3 0.278 4.237 3.960 -0.002 0.000 0.243 415 G C 1.009 175.933 174.900 0.040 0.000 1.229 415 G CA -0.346 44.766 45.100 0.020 0.000 0.843 415 G HN 0.409 nan 8.290 nan 0.000 0.578 416 I N -1.795 118.780 120.570 0.008 0.000 3.860 416 I HA 0.302 4.471 4.170 -0.002 0.000 0.319 416 I C -0.275 175.834 176.117 -0.012 0.000 1.279 416 I CA -0.123 61.191 61.300 0.023 0.000 1.220 416 I CB 0.186 38.208 38.000 0.035 0.000 1.027 416 I HN 0.003 nan 8.210 nan 0.000 0.428 417 V N 1.376 121.276 119.914 -0.023 0.000 2.444 417 V HA 0.296 4.415 4.120 -0.002 0.000 0.294 417 V C -0.878 175.219 176.094 0.005 0.000 1.022 417 V CA -0.702 61.580 62.300 -0.029 0.000 0.850 417 V CB 1.445 33.232 31.823 -0.060 0.000 0.992 417 V HN 0.197 nan 8.190 nan 0.000 0.426 418 Y N 4.814 125.053 120.300 -0.103 0.000 2.319 418 Y HA 0.542 5.091 4.550 -0.002 0.000 0.328 418 Y C -0.156 175.640 175.900 -0.173 0.000 1.133 418 Y CA -0.029 57.998 58.100 -0.121 0.000 1.265 418 Y CB 1.352 39.747 38.460 -0.108 0.000 1.218 418 Y HN 0.404 nan 8.280 nan 0.000 0.508 419 V N 6.663 126.198 119.914 -0.632 0.000 2.409 419 V HA 0.141 4.260 4.120 -0.002 0.000 0.291 419 V C -0.623 174.891 176.094 -0.966 0.000 1.020 419 V CA -1.002 60.916 62.300 -0.636 0.000 0.848 419 V CB 1.413 32.843 31.823 -0.655 0.000 0.990 419 V HN 0.729 nan 8.190 nan 0.000 0.430 420 D N 3.767 123.920 120.400 -0.412 0.000 2.365 420 D HA 0.141 4.780 4.640 -0.002 0.000 0.237 420 D C 0.363 176.491 176.300 -0.288 0.000 1.190 420 D CA -0.083 53.770 54.000 -0.245 0.000 0.867 420 D CB 0.989 41.818 40.800 0.049 0.000 1.050 420 D HN 0.493 nan 8.370 nan 0.000 0.491 421 Y N 1.644 121.866 120.300 -0.130 0.000 2.509 421 Y HA -0.142 4.407 4.550 -0.002 0.000 0.293 421 Y C 2.623 178.457 175.900 -0.111 0.000 1.133 421 Y CA 0.855 58.856 58.100 -0.165 0.000 1.283 421 Y CB -0.288 38.017 38.460 -0.259 0.000 1.001 421 Y HN 0.442 nan 8.280 nan 0.000 0.555 422 S N -1.335 114.397 115.700 0.054 0.000 2.406 422 S HA -0.125 4.344 4.470 -0.002 0.000 0.228 422 S C 1.749 176.355 174.600 0.011 0.000 1.020 422 S CA 1.431 59.649 58.200 0.031 0.000 0.965 422 S CB -0.774 62.444 63.200 0.030 0.000 0.798 422 S HN 0.495 nan 8.310 nan 0.000 0.488 423 T N -3.500 111.052 114.554 -0.002 0.000 2.975 423 T HA 0.282 4.631 4.350 -0.002 0.000 0.257 423 T C 0.499 175.187 174.700 -0.020 0.000 1.003 423 T CA 0.099 62.193 62.100 -0.010 0.000 0.932 423 T CB 0.048 68.910 68.868 -0.010 0.000 1.087 423 T HN 0.157 nan 8.240 nan 0.000 0.512 424 Q N 0.259 120.039 119.800 -0.032 0.000 2.406 424 Q HA -0.174 4.165 4.340 -0.002 0.000 0.236 424 Q C 0.070 176.034 176.000 -0.059 0.000 0.799 424 Q CA 0.947 56.722 55.803 -0.047 0.000 1.286 424 Q CB -1.683 27.045 28.738 -0.016 0.000 1.615 424 Q HN 0.773 nan 8.270 nan 0.000 0.621 425 K N 1.209 121.578 120.400 -0.051 0.000 2.401 425 K HA 0.204 4.523 4.320 -0.002 0.000 0.278 425 K C -0.172 176.404 176.600 -0.040 0.000 1.018 425 K CA -0.034 56.232 56.287 -0.036 0.000 0.981 425 K CB 0.514 33.007 32.500 -0.013 0.000 0.933 425 K HN -0.104 nan 8.250 nan 0.000 0.477 426 R N 3.732 124.212 120.500 -0.033 0.000 2.265 426 R HA 0.394 4.732 4.340 -0.002 0.000 0.319 426 R C -0.708 175.593 176.300 0.003 0.000 1.006 426 R CA -0.203 55.882 56.100 -0.026 0.000 0.880 426 R CB 0.751 31.025 30.300 -0.043 0.000 1.077 426 R HN 0.519 nan 8.270 nan 0.000 0.454 427 I N 3.079 123.675 120.570 0.043 0.000 2.410 427 I HA 0.241 4.410 4.170 -0.002 0.000 0.286 427 I C -0.401 175.712 176.117 -0.006 0.000 1.009 427 I CA -1.158 60.154 61.300 0.019 0.000 1.111 427 I CB 1.980 39.974 38.000 -0.010 0.000 1.262 427 I HN 0.188 nan 8.210 nan 0.000 0.443 428 V N 7.155 127.034 119.914 -0.058 0.000 2.540 428 V HA 0.019 4.137 4.120 -0.002 0.000 0.297 428 V C 0.713 176.706 176.094 -0.169 0.000 1.024 428 V CA -0.091 62.086 62.300 -0.205 0.000 1.105 428 V CB -0.043 31.482 31.823 -0.497 0.000 0.938 428 V HN 0.659 nan 8.190 nan 0.000 0.482 429 K N 3.419 123.744 120.400 -0.125 0.000 2.138 429 K HA 0.163 4.481 4.320 -0.002 0.000 0.251 429 K C 0.639 177.240 176.600 0.001 0.000 1.015 429 K CA -0.686 55.575 56.287 -0.043 0.000 0.917 429 K CB 0.510 33.017 32.500 0.011 0.000 1.021 429 K HN 0.518 nan 8.250 nan 0.000 0.485 430 D N 0.651 121.116 120.400 0.109 0.000 2.158 430 D HA -0.179 4.460 4.640 -0.002 0.000 0.197 430 D C 1.880 178.321 176.300 0.235 0.000 0.995 430 D CA 1.802 55.951 54.000 0.248 0.000 0.846 430 D CB -0.262 40.669 40.800 0.219 0.000 0.941 430 D HN 0.577 nan 8.370 nan 0.000 0.456 431 S N -0.395 115.394 115.700 0.149 0.000 2.399 431 S HA -0.089 4.380 4.470 -0.002 0.000 0.231 431 S C 2.206 176.984 174.600 0.297 0.000 1.022 431 S CA 1.265 59.593 58.200 0.212 0.000 0.983 431 S CB -0.806 62.470 63.200 0.125 0.000 0.803 431 S HN 0.282 nan 8.310 nan 0.000 0.480 432 G N -0.066 108.799 108.800 0.109 0.000 2.403 432 G HA2 -0.035 3.923 3.960 -0.002 0.000 0.216 432 G HA3 -0.035 3.923 3.960 -0.002 0.000 0.216 432 G C 1.129 176.036 174.900 0.012 0.000 1.154 432 G CA 0.585 45.699 45.100 0.023 0.000 0.784 432 G HN 0.582 nan 8.290 nan 0.000 0.538 433 Y N -1.187 119.216 120.300 0.172 0.000 2.263 433 Y HA 0.059 4.608 4.550 -0.002 0.000 0.292 433 Y C 2.387 178.374 175.900 0.146 0.000 1.130 433 Y CA 0.182 58.354 58.100 0.120 0.000 1.179 433 Y CB -0.569 37.947 38.460 0.094 0.000 0.998 433 Y HN 0.389 nan 8.280 nan 0.000 0.532 434 W N -0.493 120.918 121.300 0.184 0.000 2.355 434 W HA -0.311 4.348 4.660 -0.002 0.000 0.309 434 W C 2.276 178.851 176.519 0.093 0.000 1.206 434 W CA 1.912 59.327 57.345 0.117 0.000 1.284 434 W CB -0.891 28.638 29.460 0.115 0.000 1.145 434 W HN 0.154 nan 8.180 nan 0.000 0.502 435 Y N 1.064 121.432 120.300 0.113 0.000 2.181 435 Y HA -0.204 4.345 4.550 -0.002 0.000 0.288 435 Y C 2.870 178.575 175.900 -0.325 0.000 1.146 435 Y CA 2.090 60.076 58.100 -0.190 0.000 1.164 435 Y CB -1.252 37.275 38.460 0.111 0.000 0.982 435 Y HN 0.015 nan 8.280 nan 0.000 0.515 436 S N 0.237 115.823 115.700 -0.191 0.000 2.380 436 S HA -0.260 4.209 4.470 -0.002 0.000 0.229 436 S C 1.963 176.352 174.600 -0.352 0.000 1.043 436 S CA 1.962 60.011 58.200 -0.252 0.000 1.038 436 S CB -0.445 62.725 63.200 -0.050 0.000 0.872 436 S HN 0.616 nan 8.310 nan 0.000 0.456 437 N N 0.677 119.171 118.700 -0.343 0.000 2.188 437 N HA -0.019 4.720 4.740 -0.002 0.000 0.184 437 N C 1.757 176.931 175.510 -0.560 0.000 1.018 437 N CA 1.253 54.076 53.050 -0.379 0.000 0.858 437 N CB -0.726 37.571 38.487 -0.318 0.000 0.989 437 N HN 0.299 nan 8.380 nan 0.000 0.426 438 V N 0.765 120.172 119.914 -0.844 0.000 2.343 438 V HA -0.167 3.952 4.120 -0.002 0.000 0.247 438 V C 2.383 177.806 176.094 -1.119 0.000 1.051 438 V CA 1.146 62.834 62.300 -1.019 0.000 1.036 438 V CB -0.412 30.637 31.823 -1.289 0.000 0.654 438 V HN 0.056 nan 8.190 nan 0.000 0.451 439 V N 0.152 119.372 119.914 -1.157 0.000 2.307 439 V HA -0.250 3.868 4.120 -0.002 0.000 0.245 439 V C 2.675 178.469 176.094 -0.499 0.000 1.045 439 V CA 2.288 63.974 62.300 -1.024 0.000 1.024 439 V CB -0.838 30.540 31.823 -0.741 0.000 0.651 439 V HN 0.595 nan 8.190 nan 0.000 0.449 440 K N 0.478 120.647 120.400 -0.385 0.000 2.147 440 K HA -0.140 4.179 4.320 -0.002 0.000 0.205 440 K C 1.588 178.087 176.600 -0.169 0.000 1.049 440 K CA 1.852 58.010 56.287 -0.215 0.000 0.936 440 K CB -0.681 31.711 32.500 -0.179 0.000 0.722 440 K HN 0.694 nan 8.250 nan 0.000 0.446 441 N N 0.896 119.459 118.700 -0.230 0.000 2.299 441 N HA 0.057 4.796 4.740 -0.002 0.000 0.187 441 N C 0.273 175.737 175.510 -0.076 0.000 1.099 441 N CA 0.675 53.635 53.050 -0.150 0.000 0.867 441 N CB -0.328 38.046 38.487 -0.188 0.000 0.974 441 N HN 0.553 nan 8.380 nan 0.000 0.477 442 N N 0.359 119.004 118.700 -0.091 0.000 2.727 442 N HA -0.189 4.549 4.740 -0.002 0.000 0.249 442 N C 0.132 175.795 175.510 0.254 0.000 1.048 442 N CA 1.154 54.313 53.050 0.182 0.000 0.714 442 N CB -1.083 37.582 38.487 0.297 0.000 0.959 442 N HN 0.536 nan 8.380 nan 0.000 0.544 443 G N -1.968 106.796 108.800 -0.059 0.000 2.332 443 G HA2 0.237 4.196 3.960 -0.002 0.000 0.265 443 G HA3 0.237 4.196 3.960 -0.002 0.000 0.265 443 G C -1.461 173.357 174.900 -0.137 0.000 1.329 443 G CA -0.432 44.724 45.100 0.093 0.000 0.949 443 G HN 0.286 nan 8.290 nan 0.000 0.476 444 L N 1.083 122.278 121.223 -0.048 0.000 2.322 444 L HA 0.850 5.189 4.340 -0.002 0.000 0.279 444 L C 0.684 177.485 176.870 -0.115 0.000 1.036 444 L CA 0.405 55.183 54.840 -0.103 0.000 0.807 444 L CB 1.012 43.047 42.059 -0.039 0.000 1.226 444 L HN 1.639 nan 8.230 nan 0.000 0.433 445 E N 0.000 120.148 120.200 -0.087 0.000 2.725 445 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 445 E CA 0.000 56.359 56.400 -0.069 0.000 0.976 445 E CB 0.000 nan 29.700 nan 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440