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 2ces_1_B 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 DPDAXXKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GL 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 0.000 175.885 176.094 -0.349 0.000 1.182 3 V CA 0.000 62.185 62.300 -0.191 0.000 1.235 3 V CB 0.000 31.758 31.823 -0.108 0.000 1.184 4 K N 1.796 121.917 120.400 -0.465 0.000 2.478 4 K HA 0.491 4.791 4.320 -0.033 0.000 0.236 4 K C -0.567 175.876 176.600 -0.262 0.000 1.021 4 K CA -0.521 55.190 56.287 -0.959 0.000 1.010 4 K CB 1.825 33.410 32.500 -1.526 0.000 1.331 4 K HN 0.612 nan 8.250 nan 0.000 0.470 5 K N 2.476 122.939 120.400 0.104 0.000 2.174 5 K HA 0.442 4.743 4.320 -0.033 0.000 0.275 5 K C -0.474 176.363 176.600 0.396 0.000 1.015 5 K CA -0.360 56.090 56.287 0.271 0.000 0.933 5 K CB 0.313 32.918 32.500 0.175 0.000 1.025 5 K HN 0.371 nan 8.250 nan 0.000 0.463 6 F N 2.923 122.980 119.950 0.178 0.000 2.408 6 F HA 0.411 4.914 4.527 -0.040 0.000 0.325 6 F C -1.322 174.491 175.800 0.022 0.000 1.082 6 F CA -2.187 55.818 58.000 0.009 0.000 1.032 6 F CB 0.947 39.747 39.000 -0.332 0.000 1.259 6 F HN 0.482 nan 8.300 nan 0.000 0.503 7 P HA 0.035 nan 4.420 nan 0.000 0.269 7 P C -0.609 176.809 177.300 0.196 0.000 1.200 7 P CA 0.155 63.334 63.100 0.132 0.000 0.779 7 P CB 0.155 31.937 31.700 0.135 0.000 0.841 8 E N 0.617 120.901 120.200 0.140 0.000 2.360 8 E HA 0.415 4.746 4.350 -0.033 0.000 0.269 8 E C 1.383 178.069 176.600 0.143 0.000 1.022 8 E CA -0.055 56.428 56.400 0.137 0.000 0.887 8 E CB -0.516 nan 29.700 nan 0.000 0.990 8 E HN 0.875 nan 8.360 nan 0.000 0.426 9 G N 1.143 110.033 108.800 0.150 0.000 2.234 9 G HA2 -0.251 3.690 3.960 -0.033 0.000 0.260 9 G HA3 -0.251 3.690 3.960 -0.033 0.000 0.260 9 G C 0.437 175.400 174.900 0.105 0.000 0.987 9 G CA 0.153 45.324 45.100 0.119 0.000 0.625 9 G HN 1.373 nan 8.290 nan 0.000 0.532 10 F N 1.040 120.980 119.950 -0.018 0.000 2.568 10 F HA 0.287 4.796 4.527 -0.030 0.000 0.394 10 F C 0.744 176.367 175.800 -0.296 0.000 1.032 10 F CA 0.078 57.981 58.000 -0.161 0.000 1.242 10 F CB 0.308 39.204 39.000 -0.173 0.000 0.966 10 F HN 0.192 nan 8.300 nan 0.000 0.560 11 L N 7.620 128.313 121.223 -0.884 0.000 2.265 11 L HA 0.269 4.590 4.340 -0.033 0.000 0.288 11 L C -1.376 175.005 176.870 -0.813 0.000 1.058 11 L CA -0.012 54.469 54.840 -0.599 0.000 0.809 11 L CB 0.398 42.222 42.059 -0.391 0.000 1.179 11 L HN 0.579 nan 8.230 nan 0.000 0.429 12 W N 4.458 125.609 121.300 -0.250 0.000 2.376 12 W HA 0.677 5.321 4.660 -0.026 0.000 0.312 12 W C 0.478 176.862 176.519 -0.224 0.000 1.060 12 W CA -0.533 56.721 57.345 -0.152 0.000 1.221 12 W CB 1.820 31.203 29.460 -0.129 0.000 1.281 12 W HN 0.648 nan 8.180 nan 0.000 0.456 13 G N 1.306 110.061 108.800 -0.076 0.000 2.630 13 G HA2 0.733 4.674 3.960 -0.033 0.000 0.296 13 G HA3 0.733 4.674 3.960 -0.033 0.000 0.296 13 G C -1.200 173.848 174.900 0.247 0.000 1.285 13 G CA -0.923 44.015 45.100 -0.271 0.000 0.958 13 G HN 0.525 nan 8.290 nan 0.000 0.479 14 V N -2.465 117.670 119.914 0.367 0.000 2.864 14 V HA 0.960 5.061 4.120 -0.033 0.000 0.314 14 V C 0.037 176.393 176.094 0.437 0.000 1.073 14 V CA -0.981 61.527 62.300 0.346 0.000 0.956 14 V CB 1.325 33.294 31.823 0.244 0.000 1.023 14 V HN 1.546 nan 8.190 nan 0.000 0.435 15 A N 2.272 125.231 122.820 0.231 0.000 2.386 15 A HA 1.011 5.312 4.320 -0.033 0.000 0.311 15 A C -0.045 177.390 177.584 -0.248 0.000 1.068 15 A CA 0.010 52.123 52.037 0.127 0.000 0.743 15 A CB 1.841 21.020 19.000 0.298 0.000 1.258 15 A HN 1.760 nan 8.150 nan 0.000 0.429 16 T N -1.723 112.722 114.554 -0.183 0.000 2.804 16 T HA 0.890 5.221 4.350 -0.033 0.000 0.290 16 T C -0.422 174.246 174.700 -0.055 0.000 1.099 16 T CA -0.193 61.680 62.100 -0.379 0.000 1.011 16 T CB 1.625 70.389 68.868 -0.172 0.000 1.291 16 T HN 2.103 nan 8.240 nan 0.000 0.523 17 A N 0.532 123.314 122.820 -0.064 0.000 2.414 17 A HA 0.716 5.016 4.320 -0.033 0.000 0.306 17 A C 1.207 178.774 177.584 -0.029 0.000 1.054 17 A CA -0.131 51.798 52.037 -0.181 0.000 0.724 17 A CB 1.450 20.035 19.000 -0.691 0.000 1.267 17 A HN 1.476 nan 8.150 nan 0.000 0.418 18 S N 1.355 117.124 115.700 0.115 0.000 2.359 18 S HA -0.305 4.145 4.470 -0.033 0.000 0.222 18 S C 1.689 176.396 174.600 0.178 0.000 1.038 18 S CA 2.229 60.576 58.200 0.245 0.000 1.051 18 S CB -0.903 62.531 63.200 0.389 0.000 0.944 18 S HN 0.998 nan 8.310 nan 0.000 0.433 19 Y N 2.740 123.089 120.300 0.082 0.000 2.352 19 Y HA -0.010 4.520 4.550 -0.033 0.000 0.292 19 Y C 2.622 178.428 175.900 -0.157 0.000 1.136 19 Y CA 1.608 59.717 58.100 0.014 0.000 1.227 19 Y CB -0.384 38.146 38.460 0.118 0.000 0.991 19 Y HN 0.406 nan 8.280 nan 0.000 0.545 20 Q N -0.456 119.211 119.800 -0.222 0.000 2.378 20 Q HA -0.022 4.299 4.340 -0.033 0.000 0.205 20 Q C 1.786 177.700 176.000 -0.143 0.000 0.954 20 Q CA 1.662 57.284 55.803 -0.300 0.000 0.901 20 Q CB 0.139 28.655 28.738 -0.370 0.000 0.981 20 Q HN 0.767 nan 8.270 nan 0.000 0.483 21 I N -4.282 116.226 120.570 -0.103 0.000 4.607 21 I HA 0.147 4.298 4.170 -0.033 0.000 0.324 21 I C 1.532 177.684 176.117 0.059 0.000 1.279 21 I CA -0.031 61.257 61.300 -0.020 0.000 1.286 21 I CB 0.277 38.229 38.000 -0.080 0.000 1.265 21 I HN -0.163 nan 8.210 nan 0.000 0.446 22 E N 2.527 122.762 120.200 0.057 0.000 2.046 22 E HA 0.196 4.526 4.350 -0.033 0.000 0.190 22 E C 1.365 178.011 176.600 0.077 0.000 0.982 22 E CA 0.926 57.427 56.400 0.169 0.000 0.800 22 E CB -0.257 29.562 29.700 0.199 0.000 0.756 22 E HN 0.636 nan 8.360 nan 0.000 0.449 23 G N 0.657 109.405 108.800 -0.088 0.000 2.804 23 G HA2 -0.314 3.627 3.960 -0.033 0.000 0.230 23 G HA3 -0.314 3.627 3.960 -0.033 0.000 0.230 23 G C 0.050 174.848 174.900 -0.170 0.000 1.386 23 G CA -0.248 44.778 45.100 -0.123 0.000 0.875 23 G HN 0.336 nan 8.290 nan 0.000 0.557 24 S N -0.455 115.142 115.700 -0.172 0.000 3.524 24 S HA -0.162 4.288 4.470 -0.033 0.000 0.377 24 S C -0.426 173.953 174.600 -0.369 0.000 0.949 24 S CA 1.347 59.364 58.200 -0.304 0.000 1.264 24 S CB -0.792 62.108 63.200 -0.500 0.000 0.918 24 S HN 1.006 nan 8.310 nan 0.000 0.517 25 P HA -0.020 nan 4.420 nan 0.000 0.219 25 P C 0.990 178.193 177.300 -0.162 0.000 1.150 25 P CA 0.891 63.938 63.100 -0.089 0.000 0.814 25 P CB 0.052 31.826 31.700 0.124 0.000 0.787 26 L N -1.485 119.620 121.223 -0.195 0.000 2.640 26 L HA 0.305 4.625 4.340 -0.033 0.000 0.230 26 L C 1.206 177.974 176.870 -0.170 0.000 1.123 26 L CA -0.549 54.175 54.840 -0.193 0.000 0.900 26 L CB -0.347 41.586 42.059 -0.209 0.000 1.146 26 L HN -0.158 nan 8.230 nan 0.000 0.484 27 A N -0.003 122.670 122.820 -0.246 0.000 2.445 27 A HA 0.137 4.437 4.320 -0.033 0.000 0.242 27 A C 0.510 178.020 177.584 -0.124 0.000 1.075 27 A CA -0.066 51.844 52.037 -0.211 0.000 0.777 27 A CB 0.035 18.811 19.000 -0.373 0.000 1.013 27 A HN 0.495 nan 8.150 nan 0.000 0.493 28 D N 0.413 120.796 120.400 -0.028 0.000 2.723 28 D HA -0.186 4.435 4.640 -0.033 0.000 0.236 28 D C 0.954 177.272 176.300 0.030 0.000 1.138 28 D CA 2.384 56.404 54.000 0.033 0.000 0.676 28 D CB -1.488 39.377 40.800 0.108 0.000 1.069 28 D HN 1.972 nan 8.370 nan 0.000 0.430 29 G N -1.464 107.338 108.800 0.003 0.000 2.157 29 G HA2 -0.118 3.822 3.960 -0.033 0.000 0.248 29 G HA3 -0.118 3.822 3.960 -0.033 0.000 0.248 29 G C 0.499 175.405 174.900 0.009 0.000 0.979 29 G CA 0.623 45.728 45.100 0.009 0.000 0.650 29 G HN 1.246 nan 8.290 nan 0.000 0.529 30 A N 0.369 123.185 122.820 -0.008 0.000 2.477 30 A HA 0.672 4.972 4.320 -0.033 0.000 0.246 30 A C 1.207 178.773 177.584 -0.030 0.000 1.078 30 A CA 0.990 53.028 52.037 0.001 0.000 0.770 30 A CB 0.420 19.407 19.000 -0.023 0.000 1.011 30 A HN 1.752 nan 8.150 nan 0.000 0.494 31 G N 1.341 110.137 108.800 -0.007 0.000 2.537 31 G HA2 0.481 4.421 3.960 -0.033 0.000 0.273 31 G HA3 0.481 4.421 3.960 -0.033 0.000 0.273 31 G C 0.243 175.111 174.900 -0.053 0.000 1.189 31 G CA -0.857 44.223 45.100 -0.034 0.000 0.881 31 G HN 0.753 nan 8.290 nan 0.000 0.535 32 M N 0.877 120.427 119.600 -0.083 0.000 2.248 32 M HA 0.201 4.662 4.480 -0.033 0.000 0.337 32 M C 0.954 177.283 176.300 0.049 0.000 1.121 32 M CA -0.056 55.175 55.300 -0.115 0.000 1.155 32 M CB 1.014 33.491 32.600 -0.205 0.000 1.514 32 M HN 0.632 nan 8.290 nan 0.000 0.452 33 S N 2.128 117.897 115.700 0.115 0.000 2.722 33 S HA 0.454 4.904 4.470 -0.033 0.000 0.292 33 S C 0.925 175.663 174.600 0.231 0.000 1.135 33 S CA -1.001 57.312 58.200 0.189 0.000 1.003 33 S CB 0.781 64.124 63.200 0.239 0.000 1.067 33 S HN 0.797 nan 8.310 nan 0.000 0.546 34 I N -2.942 117.768 120.570 0.233 0.000 2.614 34 I HA 0.083 4.233 4.170 -0.033 0.000 0.258 34 I C 1.598 177.735 176.117 0.033 0.000 1.189 34 I CA 0.700 62.111 61.300 0.185 0.000 1.462 34 I CB -0.372 37.674 38.000 0.077 0.000 1.092 34 I HN 0.623 nan 8.210 nan 0.000 0.442 35 W N 1.149 122.460 121.300 0.019 0.000 2.418 35 W HA -0.074 4.568 4.660 -0.032 0.000 0.292 35 W C 2.688 179.177 176.519 -0.051 0.000 1.213 35 W CA 1.629 58.902 57.345 -0.120 0.000 1.283 35 W CB -0.426 28.701 29.460 -0.556 0.000 1.119 35 W HN 0.270 nan 8.180 nan 0.000 0.542 36 H N 0.052 119.188 119.070 0.110 0.000 2.289 36 H HA -0.236 4.300 4.556 -0.033 0.000 0.296 36 H C 2.412 177.874 175.328 0.224 0.000 1.091 36 H CA 3.328 59.532 56.048 0.260 0.000 1.274 36 H CB -0.380 29.454 29.762 0.120 0.000 1.364 36 H HN 0.022 nan 8.280 nan 0.000 0.490 37 T N -2.306 112.319 114.554 0.118 0.000 2.857 37 T HA -0.174 4.157 4.350 -0.033 0.000 0.266 37 T C 2.010 176.744 174.700 0.056 0.000 1.048 37 T CA 1.122 63.205 62.100 -0.028 0.000 1.139 37 T CB -0.806 67.912 68.868 -0.250 0.000 0.874 37 T HN 0.329 nan 8.240 nan 0.000 0.455 38 F N 3.256 123.157 119.950 -0.080 0.000 2.113 38 F HA -0.042 4.465 4.527 -0.033 0.000 0.297 38 F C 2.682 178.458 175.800 -0.040 0.000 1.103 38 F CA 1.637 59.547 58.000 -0.150 0.000 1.248 38 F CB -0.435 38.295 39.000 -0.449 0.000 0.999 38 F HN 0.328 nan 8.300 nan 0.000 0.475 39 S N -1.520 114.261 115.700 0.135 0.000 2.428 39 S HA -0.195 4.255 4.470 -0.033 0.000 0.230 39 S C 1.515 176.058 174.600 -0.096 0.000 1.014 39 S CA 1.216 59.487 58.200 0.118 0.000 0.957 39 S CB -1.053 62.385 63.200 0.397 0.000 0.784 39 S HN 0.559 nan 8.310 nan 0.000 0.499 40 H N 1.484 120.480 119.070 -0.123 0.000 2.556 40 H HA 0.270 4.807 4.556 -0.033 0.000 0.268 40 H C -0.108 175.136 175.328 -0.141 0.000 0.996 40 H CA 0.766 56.715 56.048 -0.166 0.000 1.157 40 H CB -0.130 29.464 29.762 -0.279 0.000 1.355 40 H HN 0.325 nan 8.280 nan 0.000 0.597 41 T N 2.611 117.110 114.554 -0.091 0.000 2.744 41 T HA 0.205 4.535 4.350 -0.033 0.000 0.291 41 T C -2.399 172.208 174.700 -0.156 0.000 0.957 41 T CA -1.636 60.387 62.100 -0.128 0.000 1.002 41 T CB 1.399 70.158 68.868 -0.181 0.000 0.919 41 T HN 0.007 nan 8.240 nan 0.000 0.468 42 P HA 0.262 nan 4.420 nan 0.000 0.264 42 P C 1.067 178.308 177.300 -0.099 0.000 1.193 42 P CA 0.766 63.815 63.100 -0.085 0.000 0.763 42 P CB 0.394 32.063 31.700 -0.052 0.000 0.810 43 G N 2.942 111.690 108.800 -0.086 0.000 2.194 43 G HA2 -0.257 3.683 3.960 -0.033 0.000 0.236 43 G HA3 -0.257 3.683 3.960 -0.033 0.000 0.236 43 G C 1.181 176.017 174.900 -0.106 0.000 0.987 43 G CA 0.001 45.057 45.100 -0.074 0.000 0.635 43 G HN 0.463 nan 8.290 nan 0.000 0.520 44 N N -0.329 118.246 118.700 -0.208 0.000 2.336 44 N HA 0.225 4.945 4.740 -0.033 0.000 0.177 44 N C 0.668 176.120 175.510 -0.096 0.000 1.018 44 N CA 1.378 54.218 53.050 -0.349 0.000 0.878 44 N CB 0.367 38.234 38.487 -1.033 0.000 0.997 44 N HN 0.418 nan 8.380 nan 0.000 0.433 45 V N 1.024 120.931 119.914 -0.011 0.000 2.656 45 V HA 0.232 4.333 4.120 -0.033 0.000 0.307 45 V C 0.175 176.319 176.094 0.084 0.000 1.051 45 V CA -1.229 61.151 62.300 0.132 0.000 0.893 45 V CB 2.498 34.485 31.823 0.273 0.000 0.999 45 V HN -0.048 nan 8.190 nan 0.000 0.426 46 K N 3.570 124.019 120.400 0.081 0.000 2.530 46 K HA -0.019 4.282 4.320 -0.033 0.000 0.280 46 K C 0.742 177.378 176.600 0.060 0.000 1.004 46 K CA 0.630 56.951 56.287 0.056 0.000 1.071 46 K CB -0.033 32.491 32.500 0.041 0.000 0.876 46 K HN 0.784 nan 8.250 nan 0.000 0.487 47 N N 2.328 121.056 118.700 0.046 0.000 2.708 47 N HA -0.218 4.502 4.740 -0.033 0.000 0.251 47 N C 0.490 176.027 175.510 0.045 0.000 1.123 47 N CA 1.319 54.397 53.050 0.045 0.000 0.739 47 N CB -1.676 36.844 38.487 0.056 0.000 1.113 47 N HN 0.998 nan 8.380 nan 0.000 0.561 48 G N -0.497 108.326 108.800 0.037 0.000 2.203 48 G HA2 -0.327 3.613 3.960 -0.033 0.000 0.263 48 G HA3 -0.327 3.613 3.960 -0.033 0.000 0.263 48 G C -0.210 174.717 174.900 0.045 0.000 1.012 48 G CA 0.552 45.662 45.100 0.017 0.000 0.749 48 G HN 0.543 nan 8.290 nan 0.000 0.512 49 D N 0.578 121.058 120.400 0.133 0.000 2.400 49 D HA 0.487 5.107 4.640 -0.033 0.000 0.238 49 D C 1.172 177.609 176.300 0.229 0.000 1.157 49 D CA 1.342 55.483 54.000 0.234 0.000 0.889 49 D CB 1.146 42.142 40.800 0.326 0.000 1.199 49 D HN 0.598 nan 8.370 nan 0.000 0.436 50 T N -2.906 111.690 114.554 0.071 0.000 2.864 50 T HA 0.591 4.921 4.350 -0.033 0.000 0.289 50 T C 0.817 175.178 174.700 -0.565 0.000 1.082 50 T CA -0.872 61.096 62.100 -0.219 0.000 1.009 50 T CB 1.557 70.223 68.868 -0.336 0.000 1.234 50 T HN 0.185 nan 8.240 nan 0.000 0.526 51 G N -0.190 108.161 108.800 -0.748 0.000 3.383 51 G HA2 0.195 4.135 3.960 -0.033 0.000 0.251 51 G HA3 0.195 4.135 3.960 -0.033 0.000 0.251 51 G C 0.440 175.082 174.900 -0.430 0.000 1.203 51 G CA -0.211 44.304 45.100 -0.975 0.000 0.852 51 G HN 0.728 nan 8.290 nan 0.000 0.531 52 D N 0.234 120.543 120.400 -0.151 0.000 2.123 52 D HA -0.110 4.511 4.640 -0.033 0.000 0.196 52 D C 2.391 178.642 176.300 -0.081 0.000 0.992 52 D CA 1.058 55.045 54.000 -0.022 0.000 0.833 52 D CB 0.301 41.128 40.800 0.046 0.000 0.954 52 D HN 0.291 nan 8.370 nan 0.000 0.455 53 V N -0.732 119.115 119.914 -0.113 0.000 2.948 53 V HA 0.373 4.473 4.120 -0.033 0.000 0.234 53 V C 1.356 177.389 176.094 -0.102 0.000 1.205 53 V CA 0.566 62.806 62.300 -0.099 0.000 1.234 53 V CB -0.262 31.496 31.823 -0.109 0.000 1.020 53 V HN 0.307 nan 8.190 nan 0.000 0.491 54 A N 0.150 122.890 122.820 -0.133 0.000 5.391 54 A HA -0.389 3.912 4.320 -0.033 0.000 0.315 54 A C 1.471 179.057 177.584 0.003 0.000 1.874 54 A CA 1.962 53.983 52.037 -0.027 0.000 0.714 54 A CB -2.019 16.978 19.000 -0.005 0.000 1.335 54 A HN 0.615 nan 8.150 nan 0.000 0.382 55 C N 0.085 119.459 119.300 0.123 0.000 2.697 55 C HA 0.431 4.871 4.460 -0.033 0.000 0.267 55 C C 1.020 176.093 174.990 0.137 0.000 1.278 55 C CA 1.034 60.156 59.018 0.173 0.000 1.708 55 C CB -1.139 26.703 27.740 0.170 0.000 1.860 55 C HN 1.093 nan 8.230 nan 0.000 0.589 56 D N 0.343 120.810 120.400 0.112 0.000 2.701 56 D HA -0.275 4.345 4.640 -0.033 0.000 0.235 56 D C 0.629 177.046 176.300 0.195 0.000 1.155 56 D CA 0.989 55.063 54.000 0.124 0.000 0.649 56 D CB -1.590 39.255 40.800 0.074 0.000 1.050 56 D HN 0.767 nan 8.370 nan 0.000 0.425 57 H N -1.486 117.676 119.070 0.152 0.000 2.524 57 H HA -0.081 4.455 4.556 -0.033 0.000 0.282 57 H C 1.698 177.244 175.328 0.364 0.000 1.016 57 H CA 1.504 57.686 56.048 0.224 0.000 1.270 57 H CB -0.094 29.791 29.762 0.206 0.000 1.394 57 H HN 0.429 nan 8.280 nan 0.000 0.568 58 Y N 0.673 121.112 120.300 0.231 0.000 2.256 58 Y HA -0.250 4.280 4.550 -0.033 0.000 0.288 58 Y C 1.650 177.689 175.900 0.231 0.000 1.155 58 Y CA 1.947 60.073 58.100 0.043 0.000 1.203 58 Y CB -0.085 38.268 38.460 -0.179 0.000 0.980 58 Y HN 0.367 nan 8.280 nan 0.000 0.530 59 N N -0.518 118.310 118.700 0.214 0.000 2.436 59 N HA 0.041 4.762 4.740 -0.033 0.000 0.178 59 N C 0.894 176.405 175.510 0.002 0.000 1.026 59 N CA 0.653 53.778 53.050 0.125 0.000 0.880 59 N CB -0.096 38.445 38.487 0.090 0.000 1.061 59 N HN 0.304 nan 8.380 nan 0.000 0.434 60 R N 1.632 122.109 120.500 -0.038 0.000 2.555 60 R HA 0.111 4.431 4.340 -0.033 0.000 0.272 60 R C 1.423 177.526 176.300 -0.328 0.000 1.089 60 R CA -0.242 55.745 56.100 -0.188 0.000 1.126 60 R CB -0.257 29.996 30.300 -0.079 0.000 1.250 60 R HN 0.444 nan 8.270 nan 0.000 0.551 61 W N 0.497 121.540 121.300 -0.429 0.000 2.388 61 W HA -0.136 4.504 4.660 -0.033 0.000 0.294 61 W C 1.580 177.869 176.519 -0.384 0.000 1.212 61 W CA 1.243 58.148 57.345 -0.734 0.000 1.271 61 W CB -0.856 28.160 29.460 -0.740 0.000 1.126 61 W HN 0.077 nan 8.180 nan 0.000 0.535 62 K N 1.852 121.609 120.400 -1.071 0.000 2.026 62 K HA -0.257 4.044 4.320 -0.033 0.000 0.208 62 K C 1.916 178.273 176.600 -0.405 0.000 1.048 62 K CA 2.136 57.924 56.287 -0.831 0.000 0.929 62 K CB -1.460 30.385 32.500 -1.092 0.000 0.713 62 K HN 0.503 nan 8.250 nan 0.000 0.439 63 E N 0.606 120.584 120.200 -0.370 0.000 2.049 63 E HA -0.274 4.057 4.350 -0.033 0.000 0.198 63 E C 1.699 178.206 176.600 -0.156 0.000 1.007 63 E CA 1.725 57.994 56.400 -0.220 0.000 0.809 63 E CB -0.217 29.371 29.700 -0.186 0.000 0.749 63 E HN 0.564 nan 8.360 nan 0.000 0.450 64 D N 0.420 120.738 120.400 -0.136 0.000 2.133 64 D HA -0.182 4.438 4.640 -0.033 0.000 0.195 64 D C 2.092 178.323 176.300 -0.116 0.000 0.997 64 D CA 1.280 55.241 54.000 -0.065 0.000 0.840 64 D CB -0.263 40.589 40.800 0.087 0.000 0.947 64 D HN 0.360 nan 8.370 nan 0.000 0.452 65 I N 0.907 121.400 120.570 -0.127 0.000 2.202 65 I HA -0.221 3.930 4.170 -0.033 0.000 0.242 65 I C 2.208 178.258 176.117 -0.111 0.000 1.091 65 I CA 1.064 62.276 61.300 -0.147 0.000 1.368 65 I CB -0.248 37.705 38.000 -0.077 0.000 1.058 65 I HN -0.046 nan 8.210 nan 0.000 0.410 66 E N 0.891 121.026 120.200 -0.107 0.000 2.160 66 E HA -0.205 4.126 4.350 -0.033 0.000 0.195 66 E C 2.220 178.780 176.600 -0.067 0.000 0.991 66 E CA 1.173 57.523 56.400 -0.084 0.000 0.810 66 E CB -0.100 29.541 29.700 -0.098 0.000 0.742 66 E HN 0.524 nan 8.360 nan 0.000 0.466 67 I N 0.684 121.209 120.570 -0.075 0.000 2.394 67 I HA -0.232 3.918 4.170 -0.033 0.000 0.251 67 I C 2.112 178.201 176.117 -0.046 0.000 1.136 67 I CA 0.890 62.157 61.300 -0.056 0.000 1.425 67 I CB -0.163 37.801 38.000 -0.060 0.000 1.079 67 I HN 0.125 nan 8.210 nan 0.000 0.425 68 I N 0.884 121.413 120.570 -0.068 0.000 2.353 68 I HA -0.258 3.892 4.170 -0.033 0.000 0.248 68 I C 2.647 178.755 176.117 -0.015 0.000 1.119 68 I CA 1.342 62.616 61.300 -0.044 0.000 1.417 68 I CB -0.473 37.467 38.000 -0.099 0.000 1.078 68 I HN 0.309 nan 8.210 nan 0.000 0.421 69 E N 2.454 122.638 120.200 -0.027 0.000 2.031 69 E HA -0.285 4.045 4.350 -0.033 0.000 0.193 69 E C 2.383 178.980 176.600 -0.005 0.000 0.994 69 E CA 2.056 58.449 56.400 -0.011 0.000 0.800 69 E CB -0.298 29.391 29.700 -0.018 0.000 0.752 69 E HN 0.361 nan 8.360 nan 0.000 0.447 70 K N 0.522 120.918 120.400 -0.008 0.000 2.211 70 K HA -0.027 4.273 4.320 -0.033 0.000 0.204 70 K C 2.290 178.903 176.600 0.021 0.000 1.047 70 K CA 1.880 58.171 56.287 0.007 0.000 0.935 70 K CB -1.521 30.985 32.500 0.010 0.000 0.728 70 K HN 0.364 nan 8.250 nan 0.000 0.452 71 L N -1.226 120.008 121.223 0.017 0.000 2.529 71 L HA 0.565 4.885 4.340 -0.033 0.000 0.223 71 L C 2.501 179.370 176.870 -0.002 0.000 1.113 71 L CA 1.400 56.255 54.840 0.026 0.000 0.861 71 L CB -1.370 nan 42.059 nan 0.000 1.012 71 L HN 1.143 nan 8.230 nan 0.000 0.461 72 G N -0.723 108.075 108.800 -0.002 0.000 2.196 72 G HA2 -0.163 3.777 3.960 -0.033 0.000 0.268 72 G HA3 -0.163 3.777 3.960 -0.033 0.000 0.268 72 G C 0.492 175.386 174.900 -0.009 0.000 0.975 72 G CA 0.389 45.480 45.100 -0.015 0.000 0.648 72 G HN 1.073 nan 8.290 nan 0.000 0.538 73 V N 0.151 120.076 119.914 0.019 0.000 2.720 73 V HA 0.370 4.470 4.120 -0.033 0.000 0.307 73 V C 1.795 177.945 176.094 0.093 0.000 1.071 73 V CA 2.128 64.473 62.300 0.074 0.000 1.199 73 V CB 0.771 32.702 31.823 0.179 0.000 0.900 73 V HN 0.807 nan 8.190 nan 0.000 0.494 74 K N 2.832 123.300 120.400 0.112 0.000 2.334 74 K HA 0.687 4.987 4.320 -0.033 0.000 0.195 74 K C 0.694 177.367 176.600 0.121 0.000 1.045 74 K CA 0.874 57.223 56.287 0.105 0.000 1.004 74 K CB 0.394 32.958 32.500 0.108 0.000 0.837 74 K HN 1.090 nan 8.250 nan 0.000 0.510 75 A N -0.019 122.866 122.820 0.108 0.000 2.355 75 A HA 0.679 4.980 4.320 -0.033 0.000 0.317 75 A C -1.637 176.161 177.584 0.357 0.000 1.094 75 A CA -0.609 51.523 52.037 0.157 0.000 0.764 75 A CB 0.916 19.791 19.000 -0.209 0.000 1.230 75 A HN 0.496 nan 8.150 nan 0.000 0.448 76 Y N 2.202 122.706 120.300 0.340 0.000 2.363 76 Y HA 0.494 5.024 4.550 -0.033 0.000 0.325 76 Y C 0.069 176.254 175.900 0.475 0.000 0.984 76 Y CA -0.971 57.353 58.100 0.374 0.000 1.248 76 Y CB 1.076 39.699 38.460 0.272 0.000 1.116 76 Y HN 0.742 nan 8.280 nan 0.000 0.470 77 R N 7.390 127.984 120.500 0.157 0.000 2.210 77 R HA 0.445 4.765 4.340 -0.033 0.000 0.338 77 R C -1.587 174.498 176.300 -0.359 0.000 1.062 77 R CA -0.133 55.860 56.100 -0.178 0.000 0.902 77 R CB 0.003 30.056 30.300 -0.412 0.000 1.050 77 R HN 0.583 nan 8.270 nan 0.000 0.461 78 F N 0.922 120.557 119.950 -0.525 0.000 2.626 78 F HA 0.601 5.108 4.527 -0.033 0.000 0.311 78 F C -1.070 174.628 175.800 -0.170 0.000 1.088 78 F CA -1.108 56.623 58.000 -0.448 0.000 0.949 78 F CB 1.378 39.964 39.000 -0.689 0.000 1.322 78 F HN 0.368 nan 8.300 nan 0.000 0.461 79 S N 2.280 118.018 115.700 0.063 0.000 2.621 79 S HA 0.771 5.221 4.470 -0.033 0.000 0.302 79 S C -0.949 173.744 174.600 0.154 0.000 1.093 79 S CA -0.794 57.436 58.200 0.050 0.000 1.017 79 S CB 1.554 64.841 63.200 0.144 0.000 1.077 79 S HN 0.657 nan 8.310 nan 0.000 0.517 80 I N 2.266 122.863 120.570 0.045 0.000 2.359 80 I HA 0.307 4.458 4.170 -0.033 0.000 0.294 80 I C 0.629 176.909 176.117 0.272 0.000 0.987 80 I CA -0.337 60.906 61.300 -0.095 0.000 1.225 80 I CB 1.393 39.335 38.000 -0.097 0.000 1.366 80 I HN 0.836 nan 8.210 nan 0.000 0.466 81 S N 6.545 122.481 115.700 0.394 0.000 2.414 81 S HA 0.002 4.452 4.470 -0.033 0.000 0.290 81 S C 1.003 175.882 174.600 0.464 0.000 1.160 81 S CA -0.390 58.093 58.200 0.470 0.000 1.069 81 S CB -0.085 63.410 63.200 0.490 0.000 1.012 81 S HN 0.620 nan 8.310 nan 0.000 0.510 82 W N 7.573 128.985 121.300 0.186 0.000 2.290 82 W HA -0.103 4.538 4.660 -0.033 0.000 0.323 82 W C -1.369 175.106 176.519 -0.075 0.000 1.260 82 W CA 1.623 58.844 57.345 -0.207 0.000 1.266 82 W CB -1.750 27.485 29.460 -0.375 0.000 1.149 82 W HN 0.614 nan 8.180 nan 0.000 0.482 83 P HA -0.088 nan 4.420 nan 0.000 0.237 83 P C 1.430 178.835 177.300 0.175 0.000 1.178 83 P CA 1.341 64.524 63.100 0.138 0.000 0.766 83 P CB -0.293 31.450 31.700 0.071 0.000 0.876 84 R N -0.621 120.036 120.500 0.263 0.000 2.148 84 R HA 0.049 4.369 4.340 -0.033 0.000 0.223 84 R C 2.033 178.513 176.300 0.299 0.000 1.088 84 R CA 0.839 57.103 56.100 0.274 0.000 0.985 84 R CB -0.217 30.321 30.300 0.397 0.000 0.880 84 R HN 0.221 nan 8.270 nan 0.000 0.451 85 I N 0.126 120.899 120.570 0.338 0.000 2.556 85 I HA 0.002 4.153 4.170 -0.033 0.000 0.251 85 I C 0.783 177.043 176.117 0.237 0.000 1.105 85 I CA 0.896 62.389 61.300 0.322 0.000 1.436 85 I CB -0.098 38.143 38.000 0.401 0.000 1.139 85 I HN 0.020 nan 8.210 nan 0.000 0.438 86 L N 1.824 123.193 121.223 0.243 0.000 2.417 86 L HA 0.272 4.592 4.340 -0.033 0.000 0.259 86 L C -1.835 175.096 176.870 0.101 0.000 1.023 86 L CA -1.182 53.766 54.840 0.181 0.000 0.901 86 L CB 1.908 44.120 42.059 0.255 0.000 1.227 86 L HN -0.148 nan 8.230 nan 0.000 0.454 87 P HA -0.123 nan 4.420 nan 0.000 0.220 87 P C 0.693 177.966 177.300 -0.045 0.000 1.148 87 P CA 1.157 64.266 63.100 0.015 0.000 0.803 87 P CB 0.353 32.063 31.700 0.016 0.000 0.782 88 E N -1.909 118.255 120.200 -0.060 0.000 2.476 88 E HA 0.205 4.536 4.350 -0.033 0.000 0.196 88 E C 1.366 177.836 176.600 -0.216 0.000 1.029 88 E CA 0.339 56.665 56.400 -0.124 0.000 0.896 88 E CB -0.123 29.519 29.700 -0.096 0.000 1.012 88 E HN 0.126 nan 8.360 nan 0.000 0.475 89 G N 1.630 110.308 108.800 -0.202 0.000 2.640 89 G HA2 -0.354 3.586 3.960 -0.033 0.000 0.226 89 G HA3 -0.354 3.586 3.960 -0.033 0.000 0.226 89 G C 0.735 175.651 174.900 0.027 0.000 1.222 89 G CA 0.827 45.754 45.100 -0.288 0.000 0.729 89 G HN 0.430 nan 8.290 nan 0.000 0.516 90 T N -2.766 111.739 114.554 -0.081 0.000 2.888 90 T HA 0.834 5.164 4.350 -0.033 0.000 0.288 90 T C 1.320 176.023 174.700 0.004 0.000 1.063 90 T CA 0.888 62.994 62.100 0.011 0.000 1.010 90 T CB 1.899 70.737 68.868 -0.051 0.000 1.214 90 T HN 2.378 nan 8.240 nan 0.000 0.533 91 G N 1.891 110.709 108.800 0.030 0.000 2.833 91 G HA2 -0.211 3.729 3.960 -0.033 0.000 0.260 91 G HA3 -0.211 3.729 3.960 -0.033 0.000 0.260 91 G C -0.094 174.823 174.900 0.028 0.000 1.412 91 G CA 0.032 45.143 45.100 0.018 0.000 0.986 91 G HN 1.307 nan 8.290 nan 0.000 0.556 92 R N 0.608 121.122 120.500 0.023 0.000 2.316 92 R HA 0.561 4.881 4.340 -0.033 0.000 0.314 92 R C -0.097 176.233 176.300 0.050 0.000 1.069 92 R CA -0.511 55.607 56.100 0.030 0.000 0.959 92 R CB 1.078 31.392 30.300 0.022 0.000 0.987 92 R HN 0.442 nan 8.270 nan 0.000 0.446 93 V N 3.436 123.382 119.914 0.053 0.000 2.555 93 V HA -0.007 4.093 4.120 -0.033 0.000 0.286 93 V C 0.354 176.497 176.094 0.083 0.000 1.044 93 V CA -0.502 61.841 62.300 0.073 0.000 1.026 93 V CB 0.828 32.683 31.823 0.054 0.000 0.981 93 V HN 0.787 nan 8.190 nan 0.000 0.480 94 N N 3.448 122.216 118.700 0.113 0.000 2.439 94 N HA 0.108 4.828 4.740 -0.033 0.000 0.243 94 N C 0.848 176.442 175.510 0.140 0.000 1.088 94 N CA -0.169 52.952 53.050 0.118 0.000 0.940 94 N CB 1.252 39.819 38.487 0.132 0.000 1.180 94 N HN 0.659 nan 8.380 nan 0.000 0.505 95 Q N 3.698 123.566 119.800 0.112 0.000 2.112 95 Q HA -0.167 4.153 4.340 -0.033 0.000 0.206 95 Q C 0.789 176.878 176.000 0.148 0.000 0.987 95 Q CA 1.922 57.796 55.803 0.117 0.000 0.858 95 Q CB 0.104 28.895 28.738 0.087 0.000 0.905 95 Q HN 0.609 nan 8.270 nan 0.000 0.420 96 K N -1.276 119.209 120.400 0.141 0.000 2.365 96 K HA 0.011 4.311 4.320 -0.033 0.000 0.199 96 K C 1.845 178.578 176.600 0.222 0.000 1.045 96 K CA 0.774 57.156 56.287 0.157 0.000 0.962 96 K CB -0.109 32.468 32.500 0.129 0.000 0.759 96 K HN 0.378 nan 8.250 nan 0.000 0.469 97 G N 1.407 110.364 108.800 0.261 0.000 2.408 97 G HA2 -0.148 3.793 3.960 -0.033 0.000 0.215 97 G HA3 -0.148 3.793 3.960 -0.033 0.000 0.215 97 G C 1.489 176.696 174.900 0.511 0.000 1.156 97 G CA 0.142 45.475 45.100 0.387 0.000 0.793 97 G HN 0.053 nan 8.290 nan 0.000 0.535 98 L N 0.600 122.073 121.223 0.417 0.000 2.017 98 L HA -0.063 4.258 4.340 -0.033 0.000 0.208 98 L C 2.561 179.662 176.870 0.386 0.000 1.073 98 L CA 1.212 56.347 54.840 0.492 0.000 0.745 98 L CB -0.488 41.754 42.059 0.304 0.000 0.894 98 L HN 0.072 nan 8.230 nan 0.000 0.432 99 D N 0.070 120.614 120.400 0.239 0.000 2.126 99 D HA -0.265 4.355 4.640 -0.033 0.000 0.190 99 D C 1.871 178.187 176.300 0.026 0.000 1.001 99 D CA 1.431 55.506 54.000 0.126 0.000 0.841 99 D CB -0.426 40.436 40.800 0.103 0.000 0.949 99 D HN 0.198 nan 8.370 nan 0.000 0.446 100 F N 0.317 120.194 119.950 -0.121 0.000 2.091 100 F HA -0.275 4.233 4.527 -0.032 0.000 0.299 100 F C 2.046 177.527 175.800 -0.531 0.000 1.103 100 F CA 1.451 59.199 58.000 -0.420 0.000 1.228 100 F CB -0.549 38.172 39.000 -0.465 0.000 0.984 100 F HN -0.014 nan 8.300 nan 0.000 0.477 101 Y N -0.108 120.045 120.300 -0.245 0.000 2.314 101 Y HA -0.061 4.470 4.550 -0.033 0.000 0.294 101 Y C 2.427 178.027 175.900 -0.499 0.000 1.119 101 Y CA 1.099 58.930 58.100 -0.449 0.000 1.179 101 Y CB -1.016 37.312 38.460 -0.221 0.000 1.025 101 Y HN 0.036 nan 8.280 nan 0.000 0.541 102 N N 0.465 119.072 118.700 -0.154 0.000 2.149 102 N HA -0.164 4.557 4.740 -0.033 0.000 0.188 102 N C 1.831 177.237 175.510 -0.173 0.000 1.019 102 N CA 1.175 54.172 53.050 -0.089 0.000 0.857 102 N CB -0.213 38.350 38.487 0.126 0.000 0.997 102 N HN 0.336 nan 8.380 nan 0.000 0.426 103 R N 0.276 120.584 120.500 -0.319 0.000 2.075 103 R HA 0.077 4.397 4.340 -0.033 0.000 0.232 103 R C 2.275 178.288 176.300 -0.477 0.000 1.126 103 R CA 0.770 56.627 56.100 -0.405 0.000 0.963 103 R CB -0.209 29.710 30.300 -0.635 0.000 0.858 103 R HN 0.195 nan 8.270 nan 0.000 0.435 104 I N 0.305 120.453 120.570 -0.704 0.000 2.179 104 I HA -0.296 3.854 4.170 -0.033 0.000 0.242 104 I C 2.064 178.036 176.117 -0.242 0.000 1.088 104 I CA 1.341 62.333 61.300 -0.513 0.000 1.357 104 I CB -0.149 37.437 38.000 -0.690 0.000 1.051 104 I HN 0.145 nan 8.210 nan 0.000 0.409 105 I N 0.437 120.886 120.570 -0.201 0.000 2.127 105 I HA -0.351 3.800 4.170 -0.033 0.000 0.241 105 I C 2.143 178.248 176.117 -0.019 0.000 1.075 105 I CA 1.521 62.784 61.300 -0.061 0.000 1.334 105 I CB -0.484 37.464 38.000 -0.088 0.000 1.040 105 I HN 0.270 nan 8.210 nan 0.000 0.405 106 D N 0.401 120.780 120.400 -0.035 0.000 2.078 106 D HA -0.149 4.472 4.640 -0.033 0.000 0.193 106 D C 2.180 178.497 176.300 0.027 0.000 0.990 106 D CA 1.927 55.932 54.000 0.009 0.000 0.827 106 D CB -0.674 40.133 40.800 0.011 0.000 0.975 106 D HN 0.254 nan 8.370 nan 0.000 0.451 107 T N 1.898 116.473 114.554 0.035 0.000 2.620 107 T HA -0.206 4.125 4.350 -0.033 0.000 0.267 107 T C 2.243 176.972 174.700 0.047 0.000 1.044 107 T CA 1.002 63.143 62.100 0.068 0.000 1.161 107 T CB -0.598 68.366 68.868 0.161 0.000 0.862 107 T HN 0.127 nan 8.240 nan 0.000 0.438 108 L N 0.077 121.325 121.223 0.041 0.000 2.042 108 L HA -0.123 4.197 4.340 -0.033 0.000 0.210 108 L C 2.487 179.399 176.870 0.071 0.000 1.076 108 L CA 0.885 55.763 54.840 0.064 0.000 0.749 108 L CB -0.548 41.576 42.059 0.108 0.000 0.893 108 L HN 0.239 nan 8.230 nan 0.000 0.432 109 L N -0.576 120.685 121.223 0.064 0.000 2.027 109 L HA -0.178 4.142 4.340 -0.033 0.000 0.206 109 L C 2.547 179.447 176.870 0.050 0.000 1.074 109 L CA 1.537 56.414 54.840 0.061 0.000 0.745 109 L CB -1.480 40.613 42.059 0.057 0.000 0.898 109 L HN 0.364 nan 8.230 nan 0.000 0.433 110 E N 0.820 121.046 120.200 0.043 0.000 2.208 110 E HA -0.250 4.080 4.350 -0.033 0.000 0.202 110 E C 1.042 177.661 176.600 0.031 0.000 1.014 110 E CA 1.310 57.731 56.400 0.035 0.000 0.819 110 E CB 0.194 29.914 29.700 0.034 0.000 0.735 110 E HN 0.473 nan 8.360 nan 0.000 0.469 111 K N -1.066 119.354 120.400 0.033 0.000 2.440 111 K HA 0.179 4.479 4.320 -0.033 0.000 0.206 111 K C 0.644 177.267 176.600 0.038 0.000 1.025 111 K CA 0.399 56.703 56.287 0.028 0.000 1.135 111 K CB 0.837 33.347 32.500 0.017 0.000 0.856 111 K HN 0.158 nan 8.250 nan 0.000 0.502 112 G N 2.356 111.184 108.800 0.047 0.000 2.321 112 G HA2 -0.270 3.670 3.960 -0.033 0.000 0.287 112 G HA3 -0.270 3.670 3.960 -0.033 0.000 0.287 112 G C 0.002 174.945 174.900 0.073 0.000 1.018 112 G CA 0.208 45.342 45.100 0.056 0.000 0.855 112 G HN 0.350 nan 8.290 nan 0.000 0.507 113 I N 0.458 121.080 120.570 0.086 0.000 2.321 113 I HA 0.333 4.484 4.170 -0.033 0.000 0.291 113 I C 0.814 177.027 176.117 0.160 0.000 0.998 113 I CA -0.565 60.809 61.300 0.123 0.000 1.227 113 I CB 1.839 39.915 38.000 0.127 0.000 1.368 113 I HN 0.062 nan 8.210 nan 0.000 0.466 114 T N 7.992 122.656 114.554 0.184 0.000 2.761 114 T HA 0.262 4.592 4.350 -0.033 0.000 0.296 114 T C -2.334 172.548 174.700 0.303 0.000 0.934 114 T CA -1.454 60.770 62.100 0.207 0.000 1.091 114 T CB 0.482 69.470 68.868 0.199 0.000 0.896 114 T HN 0.343 nan 8.240 nan 0.000 0.515 115 P HA 0.237 nan 4.420 nan 0.000 0.276 115 P C -1.029 176.292 177.300 0.034 0.000 1.253 115 P CA -0.219 63.022 63.100 0.234 0.000 0.766 115 P CB 0.077 31.882 31.700 0.175 0.000 0.845 116 F N 2.863 122.717 119.950 -0.160 0.000 2.385 116 F HA 0.231 4.739 4.527 -0.031 0.000 0.360 116 F C 0.469 175.892 175.800 -0.628 0.000 1.122 116 F CA -0.801 56.982 58.000 -0.362 0.000 1.090 116 F CB 1.476 40.272 39.000 -0.341 0.000 1.150 116 F HN 0.023 nan 8.300 nan 0.000 0.472 117 V N 3.676 123.170 119.914 -0.700 0.000 2.350 117 V HA 0.207 4.308 4.120 -0.033 0.000 0.276 117 V C 0.034 175.890 176.094 -0.396 0.000 1.028 117 V CA -0.586 61.188 62.300 -0.877 0.000 0.860 117 V CB 1.397 32.529 31.823 -1.151 0.000 0.990 117 V HN 0.664 nan 8.190 nan 0.000 0.453 118 T N 6.948 121.328 114.554 -0.290 0.000 2.737 118 T HA 0.347 4.678 4.350 -0.033 0.000 0.296 118 T C 1.466 176.213 174.700 0.077 0.000 0.922 118 T CA -0.062 62.019 62.100 -0.032 0.000 1.079 118 T CB 0.692 69.587 68.868 0.045 0.000 0.892 118 T HN 0.417 nan 8.240 nan 0.000 0.514 119 I N 1.862 122.551 120.570 0.198 0.000 2.202 119 I HA -0.076 4.074 4.170 -0.033 0.000 0.242 119 I C 0.500 176.927 176.117 0.516 0.000 1.091 119 I CA 1.254 62.707 61.300 0.255 0.000 1.368 119 I CB 0.060 38.146 38.000 0.143 0.000 1.058 119 I HN 0.560 nan 8.210 nan 0.000 0.410 120 Y N 0.013 120.569 120.300 0.427 0.000 2.332 120 Y HA 0.342 4.873 4.550 -0.032 0.000 0.326 120 Y C -0.306 175.819 175.900 0.375 0.000 0.978 120 Y CA -0.909 57.517 58.100 0.543 0.000 1.205 120 Y CB 0.678 39.561 38.460 0.706 0.000 1.131 120 Y HN 0.030 nan 8.280 nan 0.000 0.462 121 H N 6.384 125.355 119.070 -0.166 0.000 2.591 121 H HA 0.212 4.748 4.556 -0.033 0.000 0.241 121 H C -0.842 174.239 175.328 -0.412 0.000 1.292 121 H CA -0.092 55.725 56.048 -0.385 0.000 1.022 121 H CB 0.037 29.651 29.762 -0.246 0.000 1.875 121 H HN 0.846 nan 8.280 nan 0.000 0.570 122 W N -0.359 120.376 121.300 -0.942 0.000 1.124 122 W HA -0.208 4.432 4.660 -0.032 0.000 0.238 122 W C -0.438 176.084 176.519 0.004 0.000 0.984 122 W CA 0.607 57.611 57.345 -0.568 0.000 0.381 122 W CB -2.102 27.135 29.460 -0.372 0.000 1.990 122 W HN 0.542 nan 8.180 nan 0.000 1.123 123 D N 1.542 122.113 120.400 0.284 0.000 2.631 123 D HA 0.411 5.031 4.640 -0.033 0.000 0.227 123 D C 0.298 176.889 176.300 0.485 0.000 1.146 123 D CA -0.266 54.006 54.000 0.453 0.000 1.009 123 D CB -0.308 40.747 40.800 0.425 0.000 1.057 123 D HN 0.076 nan 8.370 nan 0.000 0.509 124 L N 1.272 122.837 121.223 0.570 0.000 2.485 124 L HA 0.254 4.575 4.340 -0.033 0.000 0.275 124 L C -2.370 174.502 176.870 0.004 0.000 1.207 124 L CA -1.326 53.715 54.840 0.334 0.000 0.855 124 L CB 0.292 42.491 42.059 0.234 0.000 1.114 124 L HN 0.030 nan 8.230 nan 0.000 0.485 125 P HA -0.034 nan 4.420 nan 0.000 0.267 125 P C 0.110 177.294 177.300 -0.194 0.000 1.205 125 P CA 0.213 63.139 63.100 -0.290 0.000 0.765 125 P CB 0.246 31.596 31.700 -0.583 0.000 0.828 126 F N 4.908 124.757 119.950 -0.167 0.000 2.154 126 F HA -0.289 4.219 4.527 -0.033 0.000 0.301 126 F C 2.116 177.806 175.800 -0.184 0.000 1.087 126 F CA 2.147 60.067 58.000 -0.134 0.000 1.274 126 F CB -0.669 38.288 39.000 -0.072 0.000 1.009 126 F HN 0.367 nan 8.300 nan 0.000 0.485 127 A N 0.217 122.910 122.820 -0.212 0.000 1.986 127 A HA -0.185 4.115 4.320 -0.033 0.000 0.220 127 A C 2.282 179.582 177.584 -0.473 0.000 1.171 127 A CA 1.987 53.836 52.037 -0.314 0.000 0.640 127 A CB -1.062 17.786 19.000 -0.254 0.000 0.811 127 A HN 0.517 nan 8.150 nan 0.000 0.451 128 L N -1.724 119.169 121.223 -0.550 0.000 2.209 128 L HA -0.102 4.218 4.340 -0.033 0.000 0.207 128 L C 2.710 179.319 176.870 -0.436 0.000 1.094 128 L CA 1.142 55.583 54.840 -0.665 0.000 0.790 128 L CB -0.408 41.172 42.059 -0.798 0.000 0.932 128 L HN 0.393 nan 8.230 nan 0.000 0.447 129 Q N 1.002 120.552 119.800 -0.417 0.000 2.124 129 Q HA -0.167 4.153 4.340 -0.033 0.000 0.202 129 Q C 2.122 177.907 176.000 -0.358 0.000 0.977 129 Q CA 1.657 57.257 55.803 -0.338 0.000 0.850 129 Q CB -0.376 28.147 28.738 -0.359 0.000 0.901 129 Q HN 0.466 nan 8.270 nan 0.000 0.429 130 L N 0.020 120.937 121.223 -0.509 0.000 2.261 130 L HA -0.150 4.171 4.340 -0.033 0.000 0.216 130 L C 1.616 178.361 176.870 -0.208 0.000 1.114 130 L CA 1.077 55.695 54.840 -0.369 0.000 0.777 130 L CB -0.365 41.462 42.059 -0.386 0.000 0.910 130 L HN 0.098 nan 8.230 nan 0.000 0.440 131 K N -0.019 120.264 120.400 -0.195 0.000 2.410 131 K HA 0.222 4.522 4.320 -0.033 0.000 0.200 131 K C 1.211 177.867 176.600 0.093 0.000 1.023 131 K CA 0.723 56.987 56.287 -0.038 0.000 1.149 131 K CB 0.925 33.367 32.500 -0.097 0.000 0.859 131 K HN 0.345 nan 8.250 nan 0.000 0.514 132 G N 1.000 109.802 108.800 0.003 0.000 2.195 132 G HA2 -0.301 3.639 3.960 -0.033 0.000 0.246 132 G HA3 -0.301 3.639 3.960 -0.033 0.000 0.246 132 G C 0.716 175.640 174.900 0.039 0.000 0.984 132 G CA 0.367 45.483 45.100 0.028 0.000 0.633 132 G HN 0.597 nan 8.290 nan 0.000 0.525 133 G N -0.336 108.491 108.800 0.045 0.000 2.634 133 G HA2 -0.361 3.579 3.960 -0.033 0.000 0.309 133 G HA3 -0.361 3.579 3.960 -0.033 0.000 0.309 133 G C 0.938 175.746 174.900 -0.153 0.000 1.265 133 G CA 1.220 46.264 45.100 -0.093 0.000 0.998 133 G HN 1.102 nan 8.290 nan 0.000 0.551 134 W N 1.312 122.622 121.300 0.017 0.000 2.611 134 W HA 0.360 5.000 4.660 -0.032 0.000 0.251 134 W C 2.869 179.286 176.519 -0.170 0.000 1.265 134 W CA 1.088 58.367 57.345 -0.110 0.000 1.295 134 W CB -0.187 29.168 29.460 -0.177 0.000 1.129 134 W HN 0.710 nan 8.180 nan 0.000 0.630 135 A N -0.128 122.699 122.820 0.012 0.000 2.119 135 A HA -0.069 4.231 4.320 -0.033 0.000 0.216 135 A C 1.044 178.615 177.584 -0.020 0.000 1.152 135 A CA 0.557 52.581 52.037 -0.021 0.000 0.708 135 A CB -0.428 18.565 19.000 -0.013 0.000 0.805 135 A HN 0.092 nan 8.150 nan 0.000 0.460 136 N N 0.168 118.831 118.700 -0.062 0.000 2.419 136 N HA 0.185 4.905 4.740 -0.033 0.000 0.264 136 N C 0.779 176.142 175.510 -0.244 0.000 1.031 136 N CA -0.289 52.679 53.050 -0.137 0.000 0.951 136 N CB 0.682 39.080 38.487 -0.148 0.000 1.101 136 N HN 0.254 nan 8.380 nan 0.000 0.488 137 R N 2.179 122.581 120.500 -0.163 0.000 2.139 137 R HA -0.147 4.173 4.340 -0.033 0.000 0.243 137 R C 0.900 177.016 176.300 -0.305 0.000 1.145 137 R CA 1.530 57.542 56.100 -0.147 0.000 0.976 137 R CB 0.152 30.411 30.300 -0.068 0.000 0.866 137 R HN 0.702 nan 8.270 nan 0.000 0.449 138 E N 0.381 120.278 120.200 -0.505 0.000 2.265 138 E HA -0.193 4.138 4.350 -0.033 0.000 0.196 138 E C 1.823 177.604 176.600 -1.366 0.000 0.996 138 E CA 0.623 56.542 56.400 -0.801 0.000 0.832 138 E CB -0.178 29.071 29.700 -0.752 0.000 0.756 138 E HN 0.369 nan 8.360 nan 0.000 0.491 139 I N 0.874 120.657 120.570 -1.313 0.000 2.530 139 I HA -0.288 3.863 4.170 -0.033 0.000 0.257 139 I C 2.175 178.136 176.117 -0.260 0.000 1.179 139 I CA 0.834 61.613 61.300 -0.868 0.000 1.440 139 I CB 0.036 37.702 38.000 -0.557 0.000 1.087 139 I HN 0.047 nan 8.210 nan 0.000 0.440 140 A N 0.131 122.826 122.820 -0.208 0.000 1.972 140 A HA -0.208 4.092 4.320 -0.033 0.000 0.219 140 A C 1.868 179.471 177.584 0.032 0.000 1.169 140 A CA 1.996 54.035 52.037 0.002 0.000 0.635 140 A CB -0.553 18.439 19.000 -0.012 0.000 0.810 140 A HN 0.461 nan 8.150 nan 0.000 0.446 141 D N -0.807 119.540 120.400 -0.088 0.000 2.103 141 D HA -0.133 4.488 4.640 -0.033 0.000 0.199 141 D C 1.790 178.206 176.300 0.193 0.000 0.978 141 D CA 0.918 54.929 54.000 0.019 0.000 0.829 141 D CB -0.469 40.327 40.800 -0.006 0.000 0.981 141 D HN 0.656 nan 8.370 nan 0.000 0.464 142 W N 0.733 122.116 121.300 0.138 0.000 2.338 142 W HA -0.120 4.520 4.660 -0.033 0.000 0.304 142 W C 2.251 178.957 176.519 0.312 0.000 1.212 142 W CA 0.010 57.491 57.345 0.228 0.000 1.264 142 W CB -1.624 27.975 29.460 0.231 0.000 1.142 142 W HN -0.028 nan 8.180 nan 0.000 0.512 143 F N 1.097 121.244 119.950 0.328 0.000 2.186 143 F HA -0.001 4.506 4.527 -0.033 0.000 0.299 143 F C 2.363 178.143 175.800 -0.033 0.000 1.090 143 F CA 1.818 59.880 58.000 0.104 0.000 1.307 143 F CB -0.773 38.321 39.000 0.156 0.000 1.019 143 F HN -0.157 nan 8.300 nan 0.000 0.489 144 A N 0.018 122.849 122.820 0.018 0.000 1.902 144 A HA -0.157 4.143 4.320 -0.033 0.000 0.217 144 A C 2.157 179.642 177.584 -0.166 0.000 1.181 144 A CA 1.767 53.743 52.037 -0.101 0.000 0.623 144 A CB -0.663 18.342 19.000 0.008 0.000 0.818 144 A HN 0.372 nan 8.150 nan 0.000 0.443 145 E N -1.142 119.034 120.200 -0.040 0.000 2.106 145 E HA -0.157 4.174 4.350 -0.033 0.000 0.192 145 E C 1.814 178.344 176.600 -0.116 0.000 0.984 145 E CA 1.263 57.639 56.400 -0.039 0.000 0.806 145 E CB -0.591 29.150 29.700 0.068 0.000 0.750 145 E HN 0.776 nan 8.360 nan 0.000 0.458 146 Y N 2.121 122.223 120.300 -0.331 0.000 2.145 146 Y HA -0.203 4.327 4.550 -0.033 0.000 0.286 146 Y C 2.413 177.886 175.900 -0.712 0.000 1.145 146 Y CA 1.567 59.331 58.100 -0.560 0.000 1.148 146 Y CB -0.602 37.210 38.460 -1.080 0.000 0.981 146 Y HN -0.107 nan 8.280 nan 0.000 0.507 147 S N 0.603 115.616 115.700 -1.146 0.000 2.359 147 S HA -0.261 4.189 4.470 -0.033 0.000 0.224 147 S C 2.113 175.899 174.600 -1.358 0.000 1.035 147 S CA 1.552 58.856 58.200 -1.494 0.000 1.018 147 S CB -0.493 61.942 63.200 -1.274 0.000 0.876 147 S HN 0.524 nan 8.310 nan 0.000 0.448 148 R N 0.799 120.890 120.500 -0.683 0.000 2.113 148 R HA -0.152 4.169 4.340 -0.033 0.000 0.244 148 R C 2.089 178.176 176.300 -0.356 0.000 1.142 148 R CA 1.865 57.756 56.100 -0.348 0.000 0.953 148 R CB -0.643 29.549 30.300 -0.181 0.000 0.860 148 R HN 0.271 nan 8.270 nan 0.000 0.438 149 V N 1.418 121.114 119.914 -0.363 0.000 2.255 149 V HA -0.295 3.805 4.120 -0.033 0.000 0.247 149 V C 2.458 178.306 176.094 -0.410 0.000 1.051 149 V CA 2.068 64.195 62.300 -0.289 0.000 1.018 149 V CB -0.473 31.249 31.823 -0.168 0.000 0.641 149 V HN 0.372 nan 8.190 nan 0.000 0.445 150 L N -1.303 119.587 121.223 -0.556 0.000 2.012 150 L HA -0.205 4.116 4.340 -0.033 0.000 0.210 150 L C 2.531 179.237 176.870 -0.274 0.000 1.073 150 L CA 1.723 56.275 54.840 -0.480 0.000 0.748 150 L CB -0.761 41.013 42.059 -0.475 0.000 0.891 150 L HN 0.265 nan 8.230 nan 0.000 0.431 151 F N 0.530 120.214 119.950 -0.443 0.000 2.134 151 F HA -0.170 4.337 4.527 -0.033 0.000 0.299 151 F C 2.613 178.269 175.800 -0.240 0.000 1.097 151 F CA 0.983 58.716 58.000 -0.445 0.000 1.264 151 F CB -0.912 37.779 39.000 -0.515 0.000 1.001 151 F HN 0.137 nan 8.300 nan 0.000 0.479 152 E N -0.196 119.965 120.200 -0.064 0.000 2.072 152 E HA -0.167 4.163 4.350 -0.033 0.000 0.191 152 E C 1.898 178.444 176.600 -0.090 0.000 0.985 152 E CA 1.034 57.387 56.400 -0.079 0.000 0.801 152 E CB -0.245 29.394 29.700 -0.101 0.000 0.750 152 E HN 0.444 nan 8.360 nan 0.000 0.452 153 N N -0.645 117.914 118.700 -0.236 0.000 2.416 153 N HA -0.003 4.717 4.740 -0.033 0.000 0.177 153 N C 0.897 176.364 175.510 -0.072 0.000 1.036 153 N CA 0.793 53.654 53.050 -0.316 0.000 0.901 153 N CB 0.328 38.406 38.487 -0.681 0.000 0.976 153 N HN 0.161 nan 8.380 nan 0.000 0.444 154 F N -1.512 118.566 119.950 0.214 0.000 2.817 154 F HA 0.296 4.804 4.527 -0.032 0.000 0.333 154 F C 2.088 178.116 175.800 0.380 0.000 1.085 154 F CA -0.597 57.576 58.000 0.288 0.000 1.170 154 F CB 0.544 39.766 39.000 0.370 0.000 1.066 154 F HN -0.099 nan 8.300 nan 0.000 0.564 155 G N 0.851 109.953 108.800 0.504 0.000 2.534 155 G HA2 -0.209 3.732 3.960 -0.033 0.000 0.217 155 G HA3 -0.209 3.732 3.960 -0.033 0.000 0.217 155 G C 1.338 176.394 174.900 0.260 0.000 1.128 155 G CA 1.021 46.389 45.100 0.448 0.000 0.784 155 G HN 0.374 nan 8.290 nan 0.000 0.542 156 D N 1.079 121.598 120.400 0.199 0.000 2.144 156 D HA -0.119 4.501 4.640 -0.033 0.000 0.199 156 D C 2.201 178.585 176.300 0.139 0.000 0.984 156 D CA 0.847 54.926 54.000 0.132 0.000 0.834 156 D CB -0.282 40.583 40.800 0.108 0.000 0.955 156 D HN 0.366 nan 8.370 nan 0.000 0.465 157 R N -0.286 120.321 120.500 0.179 0.000 2.221 157 R HA 0.263 4.584 4.340 -0.033 0.000 0.195 157 R C 0.247 176.615 176.300 0.113 0.000 0.956 157 R CA -0.047 56.132 56.100 0.132 0.000 1.064 157 R CB 0.935 31.305 30.300 0.117 0.000 1.049 157 R HN -0.023 nan 8.270 nan 0.000 0.534 158 V N 2.447 122.454 119.914 0.156 0.000 2.432 158 V HA 0.174 4.274 4.120 -0.033 0.000 0.275 158 V C 0.592 176.787 176.094 0.169 0.000 1.043 158 V CA -0.001 62.288 62.300 -0.018 0.000 0.925 158 V CB 1.589 33.198 31.823 -0.355 0.000 0.985 158 V HN 0.166 nan 8.190 nan 0.000 0.466 159 K N 2.472 122.871 120.400 -0.002 0.000 2.477 159 K HA 0.301 4.601 4.320 -0.033 0.000 0.208 159 K C -0.158 176.467 176.600 0.042 0.000 1.117 159 K CA -0.030 56.361 56.287 0.174 0.000 1.039 159 K CB 0.703 33.262 32.500 0.097 0.000 0.937 159 K HN 0.575 nan 8.250 nan 0.000 0.570 160 N N 0.226 118.686 118.700 -0.400 0.000 2.399 160 N HA 0.271 4.991 4.740 -0.033 0.000 0.280 160 N C -1.273 173.802 175.510 -0.726 0.000 1.008 160 N CA -0.302 52.340 53.050 -0.681 0.000 0.894 160 N CB 1.254 38.766 38.487 -1.625 0.000 1.273 160 N HN -0.088 nan 8.380 nan 0.000 0.486 161 W N 1.900 123.042 121.300 -0.262 0.000 3.032 161 W HA 0.597 5.238 4.660 -0.031 0.000 0.335 161 W C -0.465 175.995 176.519 -0.097 0.000 1.154 161 W CA -0.530 56.719 57.345 -0.160 0.000 1.204 161 W CB 1.524 30.873 29.460 -0.185 0.000 1.416 161 W HN 0.190 nan 8.180 nan 0.000 0.521 162 I N 2.027 122.706 120.570 0.182 0.000 2.499 162 I HA 0.204 4.354 4.170 -0.033 0.000 0.288 162 I C 1.135 177.328 176.117 0.128 0.000 1.048 162 I CA -0.539 60.797 61.300 0.059 0.000 1.062 162 I CB 2.412 40.433 38.000 0.036 0.000 1.238 162 I HN 0.633 nan 8.210 nan 0.000 0.426 163 T N 4.150 118.768 114.554 0.107 0.000 2.698 163 T HA 0.139 4.469 4.350 -0.033 0.000 0.260 163 T C 0.534 175.416 174.700 0.304 0.000 1.044 163 T CA 0.841 63.117 62.100 0.293 0.000 1.149 163 T CB -0.052 69.054 68.868 0.398 0.000 0.864 163 T HN 0.354 nan 8.240 nan 0.000 0.419 164 L N 1.128 122.395 121.223 0.075 0.000 2.401 164 L HA 0.535 4.856 4.340 -0.033 0.000 0.266 164 L C -0.890 175.917 176.870 -0.106 0.000 0.991 164 L CA -1.097 53.764 54.840 0.036 0.000 0.818 164 L CB 2.003 43.974 42.059 -0.146 0.000 1.321 164 L HN 0.080 nan 8.230 nan 0.000 0.413 165 N N 1.943 120.601 118.700 -0.070 0.000 2.420 165 N HA 0.187 4.907 4.740 -0.033 0.000 0.249 165 N C -0.793 174.716 175.510 -0.002 0.000 1.033 165 N CA -0.075 52.844 53.050 -0.218 0.000 0.944 165 N CB 0.386 38.434 38.487 -0.731 0.000 1.113 165 N HN 0.602 nan 8.380 nan 0.000 0.502 166 E N 1.892 122.042 120.200 -0.083 0.000 2.252 166 E HA -0.158 4.172 4.350 -0.033 0.000 0.199 166 E C -1.811 174.741 176.600 -0.081 0.000 1.352 166 E CA 0.075 56.491 56.400 0.026 0.000 0.682 166 E CB -0.692 29.134 29.700 0.210 0.000 1.142 166 E HN 0.669 nan 8.360 nan 0.000 0.367 167 P HA -0.217 nan 4.420 nan 0.000 0.219 167 P C 1.279 178.443 177.300 -0.227 0.000 1.146 167 P CA 1.250 64.077 63.100 -0.456 0.000 0.808 167 P CB -0.085 31.113 31.700 -0.836 0.000 0.779 168 W N 0.899 122.079 121.300 -0.200 0.000 2.358 168 W HA -0.163 4.478 4.660 -0.032 0.000 0.303 168 W C 2.031 178.391 176.519 -0.264 0.000 1.208 168 W CA 1.299 58.608 57.345 -0.060 0.000 1.274 168 W CB -0.746 28.698 29.460 -0.027 0.000 1.138 168 W HN -0.301 nan 8.180 nan 0.000 0.515 169 V N -0.037 119.803 119.914 -0.124 0.000 2.323 169 V HA -0.289 3.811 4.120 -0.033 0.000 0.244 169 V C 2.150 177.835 176.094 -0.681 0.000 1.041 169 V CA 1.755 63.811 62.300 -0.408 0.000 1.025 169 V CB -1.178 30.468 31.823 -0.295 0.000 0.656 169 V HN 0.098 nan 8.190 nan 0.000 0.451 170 V N 0.539 120.051 119.914 -0.670 0.000 2.252 170 V HA -0.340 3.760 4.120 -0.033 0.000 0.249 170 V C 2.669 178.533 176.094 -0.384 0.000 1.056 170 V CA 2.462 64.402 62.300 -0.601 0.000 1.022 170 V CB -1.261 30.242 31.823 -0.534 0.000 0.641 170 V HN 0.571 nan 8.190 nan 0.000 0.445 171 A N -0.057 122.506 122.820 -0.429 0.000 1.832 171 A HA -0.100 4.200 4.320 -0.033 0.000 0.214 171 A C 2.121 179.413 177.584 -0.487 0.000 1.200 171 A CA 1.849 53.653 52.037 -0.388 0.000 0.610 171 A CB -0.472 18.257 19.000 -0.452 0.000 0.842 171 A HN 0.395 nan 8.150 nan 0.000 0.444 172 I N -0.136 119.902 120.570 -0.888 0.000 2.333 172 I HA -0.096 4.055 4.170 -0.033 0.000 0.246 172 I C 2.410 177.864 176.117 -1.105 0.000 1.106 172 I CA 1.070 61.682 61.300 -1.147 0.000 1.411 172 I CB -1.219 35.693 38.000 -1.813 0.000 1.082 172 I HN 0.121 nan 8.210 nan 0.000 0.420 173 V N 1.100 120.431 119.914 -0.973 0.000 2.591 173 V HA -0.016 4.084 4.120 -0.033 0.000 0.249 173 V C 2.550 178.328 176.094 -0.527 0.000 1.053 173 V CA 1.670 63.556 62.300 -0.690 0.000 1.068 173 V CB -1.084 30.322 31.823 -0.696 0.000 0.689 173 V HN 0.474 nan 8.190 nan 0.000 0.462 174 G N -1.040 107.442 108.800 -0.530 0.000 2.453 174 G HA2 -0.125 3.816 3.960 -0.033 0.000 0.215 174 G HA3 -0.125 3.816 3.960 -0.033 0.000 0.215 174 G C 1.152 175.660 174.900 -0.652 0.000 1.147 174 G CA 0.634 45.385 45.100 -0.581 0.000 0.802 174 G HN 0.667 nan 8.290 nan 0.000 0.535 175 H N -2.172 116.696 119.070 -0.337 0.000 3.440 175 H HA 0.330 4.866 4.556 -0.033 0.000 0.259 175 H C 1.553 176.737 175.328 -0.240 0.000 1.120 175 H CA -0.288 55.615 56.048 -0.242 0.000 1.191 175 H CB 0.680 30.319 29.762 -0.206 0.000 1.537 175 H HN 0.222 nan 8.280 nan 0.000 0.547 176 L N -0.743 120.331 121.223 -0.249 0.000 2.347 176 L HA 0.172 4.492 4.340 -0.033 0.000 0.196 176 L C 1.145 177.968 176.870 -0.079 0.000 1.072 176 L CA 1.361 56.061 54.840 -0.233 0.000 0.817 176 L CB -0.341 41.479 42.059 -0.398 0.000 1.029 176 L HN 0.223 nan 8.230 nan 0.000 0.478 177 Y N -0.312 119.902 120.300 -0.144 0.000 2.490 177 Y HA 0.270 4.800 4.550 -0.033 0.000 0.285 177 Y C 1.760 177.610 175.900 -0.083 0.000 1.117 177 Y CA 0.069 58.109 58.100 -0.100 0.000 1.262 177 Y CB -0.037 38.350 38.460 -0.121 0.000 1.043 177 Y HN 0.336 nan 8.280 nan 0.000 0.553 178 G N 0.974 109.776 108.800 0.004 0.000 2.179 178 G HA2 -0.340 3.600 3.960 -0.033 0.000 0.257 178 G HA3 -0.340 3.600 3.960 -0.033 0.000 0.257 178 G C 0.873 175.818 174.900 0.074 0.000 1.010 178 G CA 0.641 45.736 45.100 -0.009 0.000 0.736 178 G HN 0.503 nan 8.290 nan 0.000 0.513 179 V N -2.652 117.292 119.914 0.049 0.000 3.354 179 V HA 0.399 4.499 4.120 -0.033 0.000 0.258 179 V C 0.945 177.194 176.094 0.258 0.000 1.159 179 V CA 1.180 63.589 62.300 0.182 0.000 1.125 179 V CB -0.303 31.606 31.823 0.142 0.000 0.774 179 V HN 0.582 nan 8.190 nan 0.000 0.464 180 H N 0.086 118.991 119.070 -0.274 0.000 2.710 180 H HA 0.765 5.302 4.556 -0.033 0.000 0.361 180 H C 0.366 174.795 175.328 -1.497 0.000 1.175 180 H CA -0.811 54.841 56.048 -0.660 0.000 1.206 180 H CB 1.864 31.420 29.762 -0.343 0.000 1.750 180 H HN 0.452 nan 8.280 nan 0.000 0.553 181 A N 2.283 123.849 122.820 -2.090 0.000 2.531 181 A HA 0.023 4.324 4.320 -0.033 0.000 0.236 181 A C -1.555 175.533 177.584 -0.827 0.000 1.062 181 A CA -0.861 50.169 52.037 -1.678 0.000 0.760 181 A CB -0.160 17.888 19.000 -1.587 0.000 0.995 181 A HN 0.615 nan 8.150 nan 0.000 0.501 182 P HA 0.082 nan 4.420 nan 0.000 0.249 182 P C 0.771 177.879 177.300 -0.319 0.000 1.241 182 P CA 1.006 63.850 63.100 -0.428 0.000 0.781 182 P CB -0.044 31.516 31.700 -0.233 0.000 1.088 183 G N 0.187 108.712 108.800 -0.458 0.000 2.182 183 G HA2 -0.279 3.662 3.960 -0.033 0.000 0.248 183 G HA3 -0.279 3.662 3.960 -0.033 0.000 0.248 183 G C -0.185 174.693 174.900 -0.036 0.000 1.042 183 G CA 0.115 45.169 45.100 -0.077 0.000 0.775 183 G HN 0.419 nan 8.290 nan 0.000 0.501 184 M N -0.341 119.176 119.600 -0.138 0.000 2.444 184 M HA 0.689 5.149 4.480 -0.033 0.000 0.319 184 M C 0.404 176.682 176.300 -0.036 0.000 1.183 184 M CA -0.709 54.558 55.300 -0.054 0.000 1.032 184 M CB 0.774 33.359 32.600 -0.025 0.000 1.569 184 M HN 0.145 nan 8.290 nan 0.000 0.468 185 R N 2.591 123.091 120.500 0.001 0.000 2.513 185 R HA 0.285 4.605 4.340 -0.033 0.000 0.283 185 R C -1.619 174.689 176.300 0.014 0.000 1.535 185 R CA -0.495 55.611 56.100 0.010 0.000 1.315 185 R CB 0.536 30.857 30.300 0.034 0.000 1.163 185 R HN 0.537 nan 8.270 nan 0.000 0.573 186 D N 2.989 123.392 120.400 0.006 0.000 2.616 186 D HA 0.091 4.711 4.640 -0.033 0.000 0.238 186 D C 0.294 176.592 176.300 -0.005 0.000 1.354 186 D CA -0.491 53.523 54.000 0.024 0.000 0.970 186 D CB 1.613 42.438 40.800 0.041 0.000 1.369 186 D HN 0.363 nan 8.370 nan 0.000 0.585 187 I N 3.640 124.180 120.570 -0.051 0.000 2.493 187 I HA -0.212 3.939 4.170 -0.033 0.000 0.254 187 I C 0.989 176.997 176.117 -0.182 0.000 1.160 187 I CA 0.974 62.134 61.300 -0.233 0.000 1.445 187 I CB 0.145 37.784 38.000 -0.601 0.000 1.086 187 I HN 0.408 nan 8.210 nan 0.000 0.433 188 Y N -0.529 119.690 120.300 -0.135 0.000 2.220 188 Y HA -0.159 4.372 4.550 -0.033 0.000 0.291 188 Y C 2.427 178.329 175.900 0.003 0.000 1.129 188 Y CA 1.319 59.419 58.100 0.001 0.000 1.161 188 Y CB -0.837 37.636 38.460 0.020 0.000 0.997 188 Y HN -0.069 nan 8.280 nan 0.000 0.522 189 V N -0.209 119.778 119.914 0.123 0.000 2.343 189 V HA -0.322 3.778 4.120 -0.033 0.000 0.247 189 V C 2.530 178.566 176.094 -0.097 0.000 1.051 189 V CA 1.662 63.974 62.300 0.020 0.000 1.036 189 V CB -1.348 30.489 31.823 0.023 0.000 0.654 189 V HN 0.453 nan 8.190 nan 0.000 0.451 190 A N -0.436 122.303 122.820 -0.134 0.000 1.892 190 A HA -0.252 4.048 4.320 -0.033 0.000 0.218 190 A C 2.042 179.388 177.584 -0.396 0.000 1.188 190 A CA 2.213 54.061 52.037 -0.315 0.000 0.631 190 A CB -0.789 17.980 19.000 -0.385 0.000 0.822 190 A HN 0.506 nan 8.150 nan 0.000 0.447 191 F N -0.714 119.130 119.950 -0.176 0.000 2.293 191 F HA -0.005 4.502 4.527 -0.033 0.000 0.297 191 F C 2.527 178.261 175.800 -0.110 0.000 1.089 191 F CA 1.253 59.153 58.000 -0.168 0.000 1.377 191 F CB -0.136 38.742 39.000 -0.203 0.000 1.051 191 F HN 0.084 nan 8.300 nan 0.000 0.511 192 R N 0.025 120.568 120.500 0.072 0.000 2.096 192 R HA -0.127 4.194 4.340 -0.033 0.000 0.235 192 R C 2.455 178.781 176.300 0.043 0.000 1.127 192 R CA 1.170 57.314 56.100 0.074 0.000 0.968 192 R CB -0.675 29.661 30.300 0.059 0.000 0.861 192 R HN 0.260 nan 8.270 nan 0.000 0.440 193 A N 0.591 123.352 122.820 -0.097 0.000 1.902 193 A HA -0.134 4.166 4.320 -0.033 0.000 0.217 193 A C 2.326 179.854 177.584 -0.092 0.000 1.181 193 A CA 1.466 53.415 52.037 -0.147 0.000 0.623 193 A CB -0.652 18.070 19.000 -0.465 0.000 0.818 193 A HN 0.124 nan 8.150 nan 0.000 0.443 194 V N -0.524 119.324 119.914 -0.110 0.000 2.282 194 V HA -0.333 3.768 4.120 -0.033 0.000 0.249 194 V C 2.491 178.698 176.094 0.189 0.000 1.057 194 V CA 2.715 65.026 62.300 0.019 0.000 1.032 194 V CB -0.938 30.806 31.823 -0.131 0.000 0.645 194 V HN 0.828 nan 8.190 nan 0.000 0.447 195 H N 0.421 119.558 119.070 0.112 0.000 2.333 195 H HA -0.064 4.473 4.556 -0.033 0.000 0.302 195 H C 2.251 177.675 175.328 0.160 0.000 1.075 195 H CA 1.849 58.019 56.048 0.203 0.000 1.348 195 H CB -0.053 29.825 29.762 0.193 0.000 1.393 195 H HN 0.344 nan 8.280 nan 0.000 0.509 196 N N 0.215 119.000 118.700 0.141 0.000 2.244 196 N HA -0.113 4.607 4.740 -0.033 0.000 0.183 196 N C 2.054 177.635 175.510 0.119 0.000 1.016 196 N CA 0.820 53.935 53.050 0.109 0.000 0.866 196 N CB -0.266 38.315 38.487 0.155 0.000 0.980 196 N HN 0.352 nan 8.380 nan 0.000 0.430 197 L N 0.601 121.845 121.223 0.036 0.000 2.013 197 L HA -0.165 4.155 4.340 -0.033 0.000 0.212 197 L C 2.235 179.082 176.870 -0.037 0.000 1.073 197 L CA 1.071 55.806 54.840 -0.176 0.000 0.753 197 L CB -0.393 41.457 42.059 -0.349 0.000 0.890 197 L HN 0.133 nan 8.230 nan 0.000 0.432 198 L N -1.135 120.123 121.223 0.059 0.000 2.109 198 L HA -0.155 4.166 4.340 -0.033 0.000 0.207 198 L C 2.806 179.725 176.870 0.082 0.000 1.086 198 L CA 1.043 55.949 54.840 0.110 0.000 0.760 198 L CB -0.311 41.802 42.059 0.090 0.000 0.910 198 L HN 0.169 nan 8.230 nan 0.000 0.437 199 R N -0.368 120.120 120.500 -0.020 0.000 2.075 199 R HA -0.105 4.215 4.340 -0.033 0.000 0.232 199 R C 2.404 178.739 176.300 0.058 0.000 1.126 199 R CA 1.291 57.381 56.100 -0.017 0.000 0.963 199 R CB -0.441 29.824 30.300 -0.059 0.000 0.858 199 R HN 0.329 nan 8.270 nan 0.000 0.435 200 A N 0.635 123.518 122.820 0.104 0.000 1.873 200 A HA -0.231 4.069 4.320 -0.033 0.000 0.215 200 A C 1.942 179.680 177.584 0.257 0.000 1.186 200 A CA 1.815 53.969 52.037 0.196 0.000 0.616 200 A CB -0.810 18.308 19.000 0.196 0.000 0.823 200 A HN 0.492 nan 8.150 nan 0.000 0.442 201 H N 0.440 119.538 119.070 0.047 0.000 2.289 201 H HA -0.137 4.399 4.556 -0.033 0.000 0.294 201 H C 2.052 177.438 175.328 0.097 0.000 1.095 201 H CA 2.709 58.803 56.048 0.077 0.000 1.256 201 H CB -0.473 29.270 29.762 -0.032 0.000 1.359 201 H HN 0.363 nan 8.280 nan 0.000 0.487 202 A N 0.771 123.446 122.820 -0.241 0.000 1.902 202 A HA -0.138 4.163 4.320 -0.033 0.000 0.217 202 A C 2.524 180.027 177.584 -0.135 0.000 1.181 202 A CA 1.596 53.472 52.037 -0.269 0.000 0.623 202 A CB -0.562 18.393 19.000 -0.075 0.000 0.818 202 A HN 0.525 nan 8.150 nan 0.000 0.443 203 R N -0.801 119.686 120.500 -0.021 0.000 2.148 203 R HA -0.034 4.286 4.340 -0.033 0.000 0.227 203 R C 2.353 178.666 176.300 0.020 0.000 1.103 203 R CA 0.959 57.066 56.100 0.011 0.000 0.983 203 R CB -0.304 30.023 30.300 0.044 0.000 0.874 203 R HN 0.537 nan 8.270 nan 0.000 0.451 204 A N 0.303 123.157 122.820 0.056 0.000 1.929 204 A HA -0.070 4.230 4.320 -0.033 0.000 0.216 204 A C 2.204 179.834 177.584 0.077 0.000 1.176 204 A CA 0.976 53.044 52.037 0.051 0.000 0.628 204 A CB -0.223 18.838 19.000 0.103 0.000 0.816 204 A HN 0.107 nan 8.150 nan 0.000 0.444 205 V N 0.278 120.142 119.914 -0.084 0.000 2.427 205 V HA -0.180 3.920 4.120 -0.033 0.000 0.248 205 V C 3.147 179.229 176.094 -0.020 0.000 1.051 205 V CA 2.411 64.644 62.300 -0.111 0.000 1.048 205 V CB -1.080 30.582 31.823 -0.267 0.000 0.666 205 V HN 0.712 nan 8.190 nan 0.000 0.456 206 K N -0.314 120.064 120.400 -0.036 0.000 2.097 206 K HA -0.097 4.203 4.320 -0.033 0.000 0.205 206 K C 2.157 178.750 176.600 -0.011 0.000 1.050 206 K CA 1.697 57.969 56.287 -0.024 0.000 0.938 206 K CB -1.021 31.460 32.500 -0.030 0.000 0.718 206 K HN 0.356 nan 8.250 nan 0.000 0.442 207 V N -0.084 119.843 119.914 0.022 0.000 2.358 207 V HA -0.123 3.978 4.120 -0.033 0.000 0.246 207 V C 2.232 178.320 176.094 -0.010 0.000 1.047 207 V CA 1.695 64.015 62.300 0.033 0.000 1.035 207 V CB -0.612 31.257 31.823 0.078 0.000 0.658 207 V HN 0.604 nan 8.190 nan 0.000 0.452 208 F N 1.430 121.253 119.950 -0.211 0.000 2.154 208 F HA -0.231 4.276 4.527 -0.033 0.000 0.301 208 F C 2.536 178.068 175.800 -0.448 0.000 1.087 208 F CA 1.699 59.279 58.000 -0.700 0.000 1.274 208 F CB -0.143 38.370 39.000 -0.811 0.000 1.009 208 F HN 0.013 nan 8.300 nan 0.000 0.485 209 R N 0.696 121.082 120.500 -0.190 0.000 2.148 209 R HA -0.092 4.228 4.340 -0.033 0.000 0.223 209 R C 1.854 178.008 176.300 -0.244 0.000 1.088 209 R CA 1.460 57.440 56.100 -0.200 0.000 0.985 209 R CB -0.941 29.319 30.300 -0.067 0.000 0.880 209 R HN 0.497 nan 8.270 nan 0.000 0.451 210 E N -0.200 119.876 120.200 -0.208 0.000 2.427 210 E HA -0.052 4.279 4.350 -0.033 0.000 0.196 210 E C 1.059 177.526 176.600 -0.222 0.000 1.028 210 E CA 1.350 57.647 56.400 -0.172 0.000 0.864 210 E CB 0.221 29.856 29.700 -0.109 0.000 0.813 210 E HN 0.426 nan 8.360 nan 0.000 0.514 211 T N -3.203 111.136 114.554 -0.358 0.000 2.969 211 T HA 0.211 4.542 4.350 -0.033 0.000 0.258 211 T C 0.359 174.781 174.700 -0.463 0.000 0.962 211 T CA -0.352 61.545 62.100 -0.337 0.000 0.903 211 T CB 0.518 69.254 68.868 -0.219 0.000 1.177 211 T HN -0.124 nan 8.240 nan 0.000 0.511 212 V N 1.608 121.070 119.914 -0.754 0.000 2.483 212 V HA 0.725 4.826 4.120 -0.033 0.000 0.297 212 V C 1.330 177.112 176.094 -0.520 0.000 1.027 212 V CA -0.611 61.248 62.300 -0.736 0.000 0.855 212 V CB 1.118 32.208 31.823 -1.223 0.000 0.995 212 V HN 0.439 nan 8.190 nan 0.000 0.424 213 K N 2.407 122.651 120.400 -0.261 0.000 1.965 213 K HA -0.061 4.239 4.320 -0.033 0.000 0.218 213 K C 1.018 177.557 176.600 -0.103 0.000 1.048 213 K CA 2.112 58.310 56.287 -0.148 0.000 0.960 213 K CB -0.987 nan 32.500 nan 0.000 0.732 213 K HN 1.093 nan 8.250 nan 0.000 0.444 214 D N 0.125 120.501 120.400 -0.040 0.000 2.886 214 D HA 0.509 5.129 4.640 -0.033 0.000 0.355 214 D C 0.241 176.590 176.300 0.082 0.000 1.274 214 D CA 0.125 54.136 54.000 0.019 0.000 0.836 214 D CB 0.188 nan 40.800 nan 0.000 1.109 214 D HN 0.801 nan 8.370 nan 0.000 0.488 215 G N 0.408 109.281 108.800 0.120 0.000 2.434 215 G HA2 0.591 4.531 3.960 -0.033 0.000 0.330 215 G HA3 0.591 4.531 3.960 -0.033 0.000 0.330 215 G C 0.075 175.251 174.900 0.460 0.000 1.155 215 G CA -0.689 44.636 45.100 0.376 0.000 0.917 215 G HN 0.616 nan 8.290 nan 0.000 0.493 216 K N -0.458 120.156 120.400 0.357 0.000 2.259 216 K HA 0.772 5.073 4.320 -0.033 0.000 0.249 216 K C -1.436 175.167 176.600 0.006 0.000 0.942 216 K CA -0.925 55.496 56.287 0.223 0.000 0.816 216 K CB 2.651 35.307 32.500 0.260 0.000 1.155 216 K HN 0.400 nan 8.250 nan 0.000 0.428 217 I N 1.644 122.071 120.570 -0.238 0.000 2.533 217 I HA 0.568 4.719 4.170 -0.033 0.000 0.290 217 I C -0.799 174.939 176.117 -0.632 0.000 1.056 217 I CA -0.321 60.663 61.300 -0.526 0.000 1.057 217 I CB 2.057 39.370 38.000 -1.145 0.000 1.240 217 I HN 0.981 nan 8.210 nan 0.000 0.423 218 G N 6.567 114.753 108.800 -1.024 0.000 3.222 218 G HA2 0.728 4.668 3.960 -0.033 0.000 0.263 218 G HA3 0.728 4.668 3.960 -0.033 0.000 0.263 218 G C -1.770 172.751 174.900 -0.631 0.000 1.312 218 G CA -0.643 43.644 45.100 -1.355 0.000 0.934 218 G HN 0.663 nan 8.290 nan 0.000 0.577 219 I N -1.082 119.128 120.570 -0.600 0.000 2.918 219 I HA 0.578 4.729 4.170 -0.033 0.000 0.301 219 I C -1.538 174.114 176.117 -0.774 0.000 1.312 219 I CA -0.867 60.086 61.300 -0.578 0.000 1.007 219 I CB 2.291 39.882 38.000 -0.682 0.000 1.281 219 I HN 0.351 nan 8.210 nan 0.000 0.440 220 V N 6.567 125.991 119.914 -0.817 0.000 2.540 220 V HA 0.548 4.649 4.120 -0.033 0.000 0.302 220 V C -0.961 174.668 176.094 -0.774 0.000 1.035 220 V CA -0.329 61.586 62.300 -0.643 0.000 0.873 220 V CB 1.744 33.403 31.823 -0.274 0.000 0.992 220 V HN 0.463 nan 8.190 nan 0.000 0.428 221 F N 3.856 123.814 119.950 0.013 0.000 2.532 221 F HA 0.503 5.010 4.527 -0.033 0.000 0.321 221 F C 0.581 176.439 175.800 0.097 0.000 1.089 221 F CA -1.000 57.019 58.000 0.032 0.000 0.926 221 F CB 1.643 40.714 39.000 0.118 0.000 1.168 221 F HN 0.547 nan 8.300 nan 0.000 0.459 222 N N 2.518 121.376 118.700 0.263 0.000 2.525 222 N HA 0.248 4.968 4.740 -0.033 0.000 0.271 222 N C -1.285 174.329 175.510 0.174 0.000 1.194 222 N CA -0.274 52.880 53.050 0.173 0.000 0.964 222 N CB 1.001 39.534 38.487 0.076 0.000 1.126 222 N HN 0.678 nan 8.380 nan 0.000 0.452 223 N N -0.583 118.233 118.700 0.193 0.000 2.331 223 N HA 0.422 5.143 4.740 -0.033 0.000 0.280 223 N C -1.019 174.583 175.510 0.153 0.000 1.155 223 N CA -0.699 52.493 53.050 0.236 0.000 0.822 223 N CB 2.398 41.161 38.487 0.460 0.000 1.619 223 N HN 0.742 nan 8.380 nan 0.000 0.476 224 G N 0.103 108.925 108.800 0.036 0.000 2.482 224 G HA2 0.368 4.308 3.960 -0.033 0.000 0.317 224 G HA3 0.368 4.308 3.960 -0.033 0.000 0.317 224 G C -1.681 173.093 174.900 -0.210 0.000 1.241 224 G CA -0.291 44.673 45.100 -0.226 0.000 0.967 224 G HN 0.439 nan 8.290 nan 0.000 0.482 225 Y N 2.301 122.518 120.300 -0.138 0.000 2.556 225 Y HA 0.565 5.096 4.550 -0.032 0.000 0.352 225 Y C -0.921 174.715 175.900 -0.439 0.000 1.006 225 Y CA -1.989 55.974 58.100 -0.229 0.000 1.277 225 Y CB -0.246 38.220 38.460 0.009 0.000 1.136 225 Y HN 0.259 nan 8.280 nan 0.000 0.523 226 F N 5.338 125.064 119.950 -0.373 0.000 2.408 226 F HA 0.383 4.891 4.527 -0.032 0.000 0.344 226 F C 0.177 175.571 175.800 -0.677 0.000 1.112 226 F CA -0.509 57.263 58.000 -0.379 0.000 1.096 226 F CB 1.032 39.927 39.000 -0.174 0.000 1.129 226 F HN 0.465 nan 8.300 nan 0.000 0.486 227 E N 3.534 123.521 120.200 -0.355 0.000 2.343 227 E HA 0.527 4.857 4.350 -0.033 0.000 0.270 227 E C -3.120 173.417 176.600 -0.105 0.000 0.895 227 E CA -2.637 53.581 56.400 -0.304 0.000 0.767 227 E CB 2.268 31.717 29.700 -0.419 0.000 1.248 227 E HN 0.131 nan 8.360 nan 0.000 0.440 228 P HA 0.081 nan 4.420 nan 0.000 0.277 228 P C -0.004 177.293 177.300 -0.005 0.000 1.240 228 P CA -0.146 62.943 63.100 -0.018 0.000 0.798 228 P CB 1.428 33.126 31.700 -0.003 0.000 0.979 229 A N 2.359 125.186 122.820 0.011 0.000 1.873 229 A HA -0.006 4.295 4.320 -0.033 0.000 0.215 229 A C 1.330 178.928 177.584 0.023 0.000 1.186 229 A CA 1.976 54.027 52.037 0.023 0.000 0.616 229 A CB -1.019 17.999 19.000 0.031 0.000 0.823 229 A HN 0.742 nan 8.150 nan 0.000 0.442 230 S N -2.077 113.637 115.700 0.024 0.000 2.823 230 S HA 0.502 4.953 4.470 -0.033 0.000 0.316 230 S C -0.101 174.512 174.600 0.021 0.000 1.116 230 S CA -0.506 57.708 58.200 0.024 0.000 0.911 230 S CB 0.936 64.152 63.200 0.027 0.000 1.276 230 S HN 0.179 nan 8.310 nan 0.000 0.565 231 E N 0.554 120.766 120.200 0.020 0.000 2.451 231 E HA 0.194 4.524 4.350 -0.033 0.000 0.194 231 E C -0.447 176.160 176.600 0.013 0.000 1.027 231 E CA -0.122 56.289 56.400 0.018 0.000 0.914 231 E CB 0.071 29.784 29.700 0.021 0.000 1.054 231 E HN 0.469 nan 8.360 nan 0.000 0.461 232 K N 1.234 121.642 120.400 0.012 0.000 2.448 232 K HA -0.044 4.256 4.320 -0.033 0.000 0.278 232 K C 1.078 177.670 176.600 -0.013 0.000 1.009 232 K CA 0.042 56.331 56.287 0.003 0.000 0.995 232 K CB 0.978 33.485 32.500 0.012 0.000 0.917 232 K HN 0.015 nan 8.250 nan 0.000 0.481 233 E N 2.681 122.863 120.200 -0.029 0.000 2.239 233 E HA -0.348 3.983 4.350 -0.033 0.000 0.240 233 E C 1.707 178.260 176.600 -0.080 0.000 1.079 233 E CA 2.639 59.008 56.400 -0.053 0.000 0.991 233 E CB 0.093 29.749 29.700 -0.073 0.000 0.863 233 E HN 0.713 nan 8.360 nan 0.000 0.491 234 E N 0.117 120.238 120.200 -0.132 0.000 2.150 234 E HA -0.210 4.121 4.350 -0.033 0.000 0.193 234 E C 1.540 178.097 176.600 -0.072 0.000 0.985 234 E CA 1.599 57.863 56.400 -0.226 0.000 0.814 234 E CB -0.331 29.065 29.700 -0.508 0.000 0.752 234 E HN 0.372 nan 8.360 nan 0.000 0.466 235 D N 1.128 121.528 120.400 -0.001 0.000 2.144 235 D HA -0.004 4.617 4.640 -0.033 0.000 0.200 235 D C 2.141 178.448 176.300 0.012 0.000 0.978 235 D CA 0.842 54.862 54.000 0.034 0.000 0.833 235 D CB -0.185 40.635 40.800 0.034 0.000 0.961 235 D HN 0.258 nan 8.370 nan 0.000 0.470 236 I N 0.552 121.124 120.570 0.003 0.000 2.315 236 I HA -0.181 3.969 4.170 -0.033 0.000 0.248 236 I C 2.254 178.383 176.117 0.019 0.000 1.117 236 I CA 0.867 62.175 61.300 0.013 0.000 1.404 236 I CB -0.079 37.931 38.000 0.016 0.000 1.071 236 I HN -0.064 nan 8.210 nan 0.000 0.419 237 R N 0.916 121.416 120.500 -0.000 0.000 2.115 237 R HA -0.060 4.261 4.340 -0.033 0.000 0.230 237 R C 2.451 178.773 176.300 0.038 0.000 1.111 237 R CA 1.285 57.390 56.100 0.008 0.000 0.976 237 R CB -0.506 29.768 30.300 -0.043 0.000 0.870 237 R HN 0.334 nan 8.270 nan 0.000 0.445 238 A N 1.204 124.040 122.820 0.027 0.000 1.883 238 A HA -0.129 4.171 4.320 -0.033 0.000 0.217 238 A C 2.425 180.011 177.584 0.004 0.000 1.186 238 A CA 1.467 53.525 52.037 0.035 0.000 0.624 238 A CB -0.659 18.358 19.000 0.028 0.000 0.822 238 A HN 0.099 nan 8.150 nan 0.000 0.444 239 V N 0.193 120.099 119.914 -0.012 0.000 2.282 239 V HA -0.324 3.776 4.120 -0.033 0.000 0.249 239 V C 2.687 178.799 176.094 0.030 0.000 1.057 239 V CA 2.391 64.678 62.300 -0.021 0.000 1.032 239 V CB -0.825 31.003 31.823 0.008 0.000 0.645 239 V HN 0.531 nan 8.190 nan 0.000 0.447 240 R N -1.124 119.424 120.500 0.080 0.000 2.091 240 R HA -0.209 4.111 4.340 -0.033 0.000 0.238 240 R C 2.253 178.610 176.300 0.096 0.000 1.136 240 R CA 2.118 58.293 56.100 0.125 0.000 0.959 240 R CB -0.621 29.746 30.300 0.113 0.000 0.856 240 R HN 0.583 nan 8.270 nan 0.000 0.437 241 F N 1.184 121.112 119.950 -0.037 0.000 2.134 241 F HA -0.195 4.312 4.527 -0.032 0.000 0.299 241 F C 2.212 177.954 175.800 -0.096 0.000 1.097 241 F CA 1.417 59.376 58.000 -0.069 0.000 1.264 241 F CB -0.032 38.891 39.000 -0.129 0.000 1.001 241 F HN -0.119 nan 8.300 nan 0.000 0.479 242 M N -0.540 118.896 119.600 -0.273 0.000 2.200 242 M HA -0.154 4.306 4.480 -0.033 0.000 0.265 242 M C 2.220 178.218 176.300 -0.504 0.000 1.066 242 M CA 1.657 56.591 55.300 -0.609 0.000 1.127 242 M CB -1.755 30.168 32.600 -1.128 0.000 1.379 242 M HN 0.360 nan 8.290 nan 0.000 0.420 243 H N 0.672 119.585 119.070 -0.262 0.000 2.326 243 H HA -0.077 4.459 4.556 -0.033 0.000 0.301 243 H C 1.958 177.187 175.328 -0.166 0.000 1.081 243 H CA 2.022 58.050 56.048 -0.033 0.000 1.334 243 H CB -0.001 29.864 29.762 0.171 0.000 1.385 243 H HN 0.416 nan 8.280 nan 0.000 0.504 244 Q N -1.402 118.236 119.800 -0.269 0.000 2.170 244 Q HA -0.125 4.195 4.340 -0.033 0.000 0.203 244 Q C 1.679 177.501 176.000 -0.297 0.000 0.976 244 Q CA 1.515 57.142 55.803 -0.294 0.000 0.858 244 Q CB -0.066 28.592 28.738 -0.134 0.000 0.907 244 Q HN 0.473 nan 8.270 nan 0.000 0.433 245 F N 0.948 120.541 119.950 -0.595 0.000 2.243 245 F HA 0.071 4.579 4.527 -0.032 0.000 0.287 245 F C 1.373 176.942 175.800 -0.384 0.000 1.067 245 F CA 1.002 58.714 58.000 -0.481 0.000 1.304 245 F CB -0.158 38.348 39.000 -0.824 0.000 1.087 245 F HN -0.088 nan 8.300 nan 0.000 0.513 246 N N 0.209 118.430 118.700 -0.799 0.000 2.331 246 N HA -0.067 4.653 4.740 -0.033 0.000 0.180 246 N C 0.092 175.181 175.510 -0.703 0.000 1.019 246 N CA 0.591 52.944 53.050 -1.161 0.000 0.881 246 N CB -0.163 37.899 38.487 -0.708 0.000 0.972 246 N HN 0.173 nan 8.380 nan 0.000 0.435 247 N N -0.486 117.957 118.700 -0.429 0.000 2.604 247 N HA 0.078 4.799 4.740 -0.033 0.000 0.297 247 N C 0.834 176.111 175.510 -0.389 0.000 1.266 247 N CA -0.554 52.312 53.050 -0.307 0.000 0.961 247 N CB 0.025 38.339 38.487 -0.288 0.000 1.166 247 N HN 0.070 nan 8.380 nan 0.000 0.601 248 Y N -0.839 119.367 120.300 -0.158 0.000 2.283 248 Y HA -0.020 4.511 4.550 -0.033 0.000 0.285 248 Y C -1.239 174.400 175.900 -0.435 0.000 1.176 248 Y CA 0.978 58.800 58.100 -0.463 0.000 1.229 248 Y CB -2.219 36.105 38.460 -0.227 0.000 0.975 248 Y HN 0.453 nan 8.280 nan 0.000 0.537 249 P HA -0.168 nan 4.420 nan 0.000 0.220 249 P C 1.815 178.995 177.300 -0.199 0.000 1.148 249 P CA 1.176 64.164 63.100 -0.187 0.000 0.803 249 P CB -0.091 31.489 31.700 -0.200 0.000 0.782 250 L N -1.861 119.198 121.223 -0.274 0.000 2.127 250 L HA -0.128 4.192 4.340 -0.033 0.000 0.211 250 L C 1.614 178.186 176.870 -0.497 0.000 1.089 250 L CA 2.034 56.680 54.840 -0.324 0.000 0.757 250 L CB -0.998 40.791 42.059 -0.452 0.000 0.899 250 L HN -0.104 nan 8.230 nan 0.000 0.434 251 F N -2.519 117.289 119.950 -0.236 0.000 2.602 251 F HA 0.173 4.680 4.527 -0.033 0.000 0.284 251 F C 1.969 177.599 175.800 -0.284 0.000 1.111 251 F CA 0.118 57.974 58.000 -0.239 0.000 1.405 251 F CB -0.155 38.662 39.000 -0.304 0.000 1.121 251 F HN -0.164 nan 8.300 nan 0.000 0.603 252 L N -0.320 120.738 121.223 -0.274 0.000 2.270 252 L HA -0.059 4.261 4.340 -0.033 0.000 0.210 252 L C 1.856 178.421 176.870 -0.509 0.000 1.104 252 L CA 0.752 55.349 54.840 -0.405 0.000 0.804 252 L CB -0.472 41.192 42.059 -0.657 0.000 0.937 252 L HN 0.157 nan 8.230 nan 0.000 0.450 253 N N 0.124 118.631 118.700 -0.323 0.000 2.058 253 N HA -0.126 4.595 4.740 -0.033 0.000 0.191 253 N C -0.947 174.542 175.510 -0.034 0.000 1.037 253 N CA 1.439 54.489 53.050 0.001 0.000 0.848 253 N CB -0.604 37.959 38.487 0.127 0.000 1.021 253 N HN 0.034 nan 8.380 nan 0.000 0.422 254 P HA -0.153 nan 4.420 nan 0.000 0.214 254 P C 1.222 178.460 177.300 -0.104 0.000 1.169 254 P CA 1.284 64.265 63.100 -0.199 0.000 0.908 254 P CB 0.032 31.530 31.700 -0.337 0.000 0.791 255 I N -2.983 117.518 120.570 -0.115 0.000 2.226 255 I HA -0.263 3.887 4.170 -0.033 0.000 0.245 255 I C 2.128 178.104 176.117 -0.236 0.000 1.100 255 I CA 1.701 62.897 61.300 -0.174 0.000 1.374 255 I CB -0.460 37.406 38.000 -0.223 0.000 1.057 255 I HN -0.023 nan 8.210 nan 0.000 0.413 256 Y N -0.281 120.005 120.300 -0.022 0.000 2.476 256 Y HA 0.082 4.613 4.550 -0.033 0.000 0.283 256 Y C 2.292 178.247 175.900 0.092 0.000 1.109 256 Y CA 0.431 58.568 58.100 0.060 0.000 1.246 256 Y CB 0.202 38.749 38.460 0.144 0.000 1.068 256 Y HN -0.064 nan 8.280 nan 0.000 0.552 257 R N -1.225 119.407 120.500 0.220 0.000 2.419 257 R HA 0.263 4.584 4.340 -0.033 0.000 0.235 257 R C 1.057 177.410 176.300 0.087 0.000 0.899 257 R CA 0.589 56.790 56.100 0.170 0.000 1.048 257 R CB 1.012 31.440 30.300 0.213 0.000 1.182 257 R HN 0.266 nan 8.270 nan 0.000 0.544 258 G N 1.704 110.529 108.800 0.042 0.000 2.136 258 G HA2 -0.242 3.699 3.960 -0.033 0.000 0.242 258 G HA3 -0.242 3.699 3.960 -0.033 0.000 0.242 258 G C -0.458 174.446 174.900 0.007 0.000 0.989 258 G CA 0.498 45.605 45.100 0.011 0.000 0.682 258 G HN 0.361 nan 8.290 nan 0.000 0.522 259 D N -1.961 118.436 120.400 -0.005 0.000 2.639 259 D HA 0.506 5.126 4.640 -0.033 0.000 0.271 259 D C -0.301 175.954 176.300 -0.076 0.000 1.254 259 D CA -0.650 53.356 54.000 0.011 0.000 0.810 259 D CB 0.644 41.510 40.800 0.109 0.000 1.351 259 D HN -0.054 nan 8.370 nan 0.000 0.427 260 Y N 0.404 120.772 120.300 0.114 0.000 2.357 260 Y HA 0.299 4.829 4.550 -0.033 0.000 0.340 260 Y C -1.400 174.524 175.900 0.040 0.000 1.260 260 Y CA -1.029 57.083 58.100 0.020 0.000 1.425 260 Y CB -0.072 38.350 38.460 -0.063 0.000 1.326 260 Y HN 0.098 nan 8.280 nan 0.000 0.580 261 P HA -0.031 nan 4.420 nan 0.000 0.269 261 P C 0.621 177.999 177.300 0.130 0.000 1.215 261 P CA 0.007 63.191 63.100 0.140 0.000 0.780 261 P CB 0.635 32.392 31.700 0.094 0.000 0.898 262 E N 1.403 121.668 120.200 0.109 0.000 2.086 262 E HA -0.204 4.126 4.350 -0.033 0.000 0.200 262 E C 1.367 178.025 176.600 0.097 0.000 1.012 262 E CA 1.468 57.923 56.400 0.092 0.000 0.812 262 E CB -0.234 29.512 29.700 0.076 0.000 0.743 262 E HN 0.378 nan 8.360 nan 0.000 0.453 263 L N 0.030 121.326 121.223 0.121 0.000 2.240 263 L HA -0.077 4.244 4.340 -0.033 0.000 0.211 263 L C 2.449 179.483 176.870 0.274 0.000 1.106 263 L CA 0.096 55.049 54.840 0.188 0.000 0.793 263 L CB -0.065 42.139 42.059 0.242 0.000 0.927 263 L HN 0.070 nan 8.230 nan 0.000 0.446 264 V N 0.402 120.427 119.914 0.185 0.000 2.295 264 V HA -0.287 3.813 4.120 -0.033 0.000 0.246 264 V C 2.440 178.568 176.094 0.056 0.000 1.049 264 V CA 1.645 64.056 62.300 0.185 0.000 1.024 264 V CB -0.307 31.596 31.823 0.133 0.000 0.648 264 V HN 0.337 nan 8.190 nan 0.000 0.447 265 L N -0.417 120.819 121.223 0.022 0.000 2.042 265 L HA -0.229 4.091 4.340 -0.033 0.000 0.210 265 L C 2.598 179.415 176.870 -0.088 0.000 1.076 265 L CA 1.808 56.609 54.840 -0.063 0.000 0.749 265 L CB -0.594 41.478 42.059 0.022 0.000 0.893 265 L HN 0.388 nan 8.230 nan 0.000 0.432 266 E N -0.564 119.636 120.200 -0.001 0.000 2.118 266 E HA -0.274 4.056 4.350 -0.033 0.000 0.195 266 E C 1.991 178.572 176.600 -0.031 0.000 0.992 266 E CA 1.591 57.982 56.400 -0.014 0.000 0.804 266 E CB -0.138 29.579 29.700 0.029 0.000 0.741 266 E HN 0.467 nan 8.360 nan 0.000 0.458 267 F N -0.102 119.760 119.950 -0.148 0.000 2.163 267 F HA -0.014 4.493 4.527 -0.032 0.000 0.297 267 F C 1.660 177.232 175.800 -0.381 0.000 1.094 267 F CA 1.220 59.090 58.000 -0.217 0.000 1.290 267 F CB 0.299 39.231 39.000 -0.114 0.000 1.017 267 F HN -0.056 nan 8.300 nan 0.000 0.483 268 A N -0.220 122.165 122.820 -0.726 0.000 2.635 268 A HA 0.231 4.532 4.320 -0.033 0.000 0.279 268 A C 1.727 178.677 177.584 -1.057 0.000 1.122 268 A CA -0.281 51.004 52.037 -1.253 0.000 0.965 268 A CB -0.515 17.489 19.000 -1.658 0.000 1.221 268 A HN 0.362 nan 8.150 nan 0.000 0.566 269 R N 0.812 120.893 120.500 -0.698 0.000 2.117 269 R HA -0.188 4.132 4.340 -0.033 0.000 0.243 269 R C 1.609 177.587 176.300 -0.538 0.000 1.143 269 R CA 2.038 57.841 56.100 -0.494 0.000 0.968 269 R CB -0.176 29.954 30.300 -0.282 0.000 0.863 269 R HN 0.639 nan 8.270 nan 0.000 0.444 270 E N -0.744 119.008 120.200 -0.747 0.000 2.130 270 E HA -0.216 4.114 4.350 -0.033 0.000 0.196 270 E C 1.290 177.481 176.600 -0.682 0.000 0.998 270 E CA 1.433 57.402 56.400 -0.717 0.000 0.806 270 E CB -0.012 29.065 29.700 -1.038 0.000 0.738 270 E HN 0.511 nan 8.360 nan 0.000 0.459 271 Y N -0.468 119.416 120.300 -0.692 0.000 2.500 271 Y HA 0.201 4.731 4.550 -0.033 0.000 0.270 271 Y C 0.992 176.646 175.900 -0.411 0.000 1.134 271 Y CA -0.033 57.607 58.100 -0.767 0.000 1.293 271 Y CB -0.006 37.914 38.460 -0.899 0.000 1.063 271 Y HN -0.100 nan 8.280 nan 0.000 0.534 272 L N 2.101 123.128 121.223 -0.327 0.000 2.418 272 L HA 0.277 4.598 4.340 -0.033 0.000 0.265 272 L C -2.104 174.703 176.870 -0.106 0.000 1.143 272 L CA -2.031 52.652 54.840 -0.261 0.000 0.809 272 L CB 0.534 42.261 42.059 -0.554 0.000 1.124 272 L HN -0.147 nan 8.230 nan 0.000 0.456 273 P HA -0.050 nan 4.420 nan 0.000 0.265 273 P C 0.325 177.667 177.300 0.070 0.000 1.193 273 P CA 0.119 63.225 63.100 0.010 0.000 0.765 273 P CB 0.520 32.211 31.700 -0.015 0.000 0.823 274 E N 3.144 123.374 120.200 0.050 0.000 2.108 274 E HA -0.285 4.045 4.350 -0.033 0.000 0.203 274 E C 0.424 177.038 176.600 0.022 0.000 1.022 274 E CA 1.322 57.746 56.400 0.041 0.000 0.823 274 E CB -0.042 29.667 29.700 0.015 0.000 0.744 274 E HN 0.388 nan 8.360 nan 0.000 0.456 275 N N -0.111 118.584 118.700 -0.008 0.000 2.380 275 N HA 0.003 4.724 4.740 -0.033 0.000 0.255 275 N C 0.611 176.041 175.510 -0.134 0.000 1.158 275 N CA -0.005 52.993 53.050 -0.086 0.000 0.878 275 N CB 0.367 38.824 38.487 -0.051 0.000 1.138 275 N HN 0.356 nan 8.380 nan 0.000 0.509 276 Y N 0.647 120.889 120.300 -0.097 0.000 2.241 276 Y HA -0.150 4.380 4.550 -0.033 0.000 0.286 276 Y C 2.108 178.026 175.900 0.030 0.000 1.166 276 Y CA 1.284 59.265 58.100 -0.198 0.000 1.203 276 Y CB -0.225 37.958 38.460 -0.463 0.000 0.977 276 Y HN -0.131 nan 8.280 nan 0.000 0.529 277 K N 0.428 120.292 120.400 -0.892 0.000 2.362 277 K HA -0.140 4.160 4.320 -0.033 0.000 0.200 277 K C 0.947 177.448 176.600 -0.166 0.000 1.046 277 K CA 1.191 57.166 56.287 -0.520 0.000 0.952 277 K CB -0.150 31.976 32.500 -0.624 0.000 0.753 277 K HN 0.369 nan 8.250 nan 0.000 0.466 278 D N 1.223 121.552 120.400 -0.118 0.000 2.263 278 D HA -0.149 4.471 4.640 -0.033 0.000 0.208 278 D C 0.837 177.152 176.300 0.025 0.000 0.971 278 D CA 1.021 54.999 54.000 -0.035 0.000 0.867 278 D CB -0.016 40.771 40.800 -0.022 0.000 0.929 278 D HN 0.263 nan 8.370 nan 0.000 0.492 279 D N -0.570 119.891 120.400 0.102 0.000 2.349 279 D HA 0.011 4.631 4.640 -0.033 0.000 0.215 279 D C 1.848 178.194 176.300 0.076 0.000 1.016 279 D CA 0.021 54.095 54.000 0.123 0.000 0.870 279 D CB 0.209 41.156 40.800 0.246 0.000 0.917 279 D HN 0.136 nan 8.370 nan 0.000 0.524 280 M N 0.435 120.077 119.600 0.069 0.000 2.254 280 M HA -0.081 4.379 4.480 -0.033 0.000 0.265 280 M C 2.278 178.580 176.300 0.005 0.000 1.066 280 M CA 0.662 55.982 55.300 0.034 0.000 1.123 280 M CB -0.755 31.861 32.600 0.026 0.000 1.388 280 M HN -0.067 nan 8.290 nan 0.000 0.425 281 S N 0.872 116.574 115.700 0.004 0.000 2.368 281 S HA -0.152 4.298 4.470 -0.033 0.000 0.225 281 S C 1.627 176.223 174.600 -0.006 0.000 1.030 281 S CA 1.393 59.591 58.200 -0.002 0.000 0.999 281 S CB -0.046 63.152 63.200 -0.003 0.000 0.844 281 S HN 0.488 nan 8.310 nan 0.000 0.459 282 E N 0.956 121.154 120.200 -0.004 0.000 2.152 282 E HA 0.000 4.331 4.350 -0.033 0.000 0.192 282 E C 2.124 178.713 176.600 -0.018 0.000 0.983 282 E CA 0.698 57.091 56.400 -0.011 0.000 0.818 282 E CB -0.541 29.155 29.700 -0.006 0.000 0.758 282 E HN 0.602 nan 8.360 nan 0.000 0.467 283 I N 1.551 122.113 120.570 -0.014 0.000 2.493 283 I HA -0.230 3.920 4.170 -0.033 0.000 0.254 283 I C 2.186 178.294 176.117 -0.015 0.000 1.160 283 I CA 0.977 62.272 61.300 -0.009 0.000 1.445 283 I CB -0.228 37.755 38.000 -0.028 0.000 1.086 283 I HN 0.033 nan 8.210 nan 0.000 0.433 284 Q N 0.661 120.441 119.800 -0.033 0.000 2.515 284 Q HA -0.120 4.200 4.340 -0.033 0.000 0.212 284 Q C 0.431 176.393 176.000 -0.064 0.000 0.970 284 Q CA 0.079 55.848 55.803 -0.056 0.000 0.941 284 Q CB -0.276 28.444 28.738 -0.031 0.000 0.998 284 Q HN 0.303 nan 8.270 nan 0.000 0.518 285 E N 2.782 122.949 120.200 -0.054 0.000 3.025 285 E HA -0.144 4.186 4.350 -0.033 0.000 0.248 285 E C -0.373 176.180 176.600 -0.079 0.000 0.938 285 E CA 0.463 56.824 56.400 -0.065 0.000 0.958 285 E CB 0.222 29.868 29.700 -0.090 0.000 0.898 285 E HN -0.076 nan 8.360 nan 0.000 0.537 286 K N 5.355 125.720 120.400 -0.059 0.000 2.484 286 K HA 0.027 4.327 4.320 -0.033 0.000 0.280 286 K C 0.324 176.893 176.600 -0.052 0.000 1.013 286 K CA 0.023 56.280 56.287 -0.051 0.000 1.029 286 K CB 0.017 32.515 32.500 -0.002 0.000 0.902 286 K HN 0.631 nan 8.250 nan 0.000 0.481 287 I N 0.443 120.977 120.570 -0.059 0.000 2.822 287 I HA 0.275 4.426 4.170 -0.033 0.000 0.312 287 I C 0.041 176.176 176.117 0.030 0.000 1.011 287 I CA -0.821 60.450 61.300 -0.048 0.000 1.105 287 I CB 1.626 39.586 38.000 -0.067 0.000 1.291 287 I HN 0.474 nan 8.210 nan 0.000 0.474 288 D N 2.285 122.702 120.400 0.029 0.000 2.262 288 D HA 0.164 4.785 4.640 -0.033 0.000 0.212 288 D C -0.042 176.460 176.300 0.337 0.000 0.964 288 D CA 1.381 55.494 54.000 0.188 0.000 0.875 288 D CB 0.339 41.288 40.800 0.248 0.000 0.996 288 D HN 0.573 nan 8.370 nan 0.000 0.497 289 F N -1.315 118.723 119.950 0.146 0.000 2.662 289 F HA 0.624 5.132 4.527 -0.031 0.000 0.312 289 F C -1.281 174.627 175.800 0.180 0.000 1.113 289 F CA -1.405 56.721 58.000 0.210 0.000 0.951 289 F CB 1.361 40.572 39.000 0.352 0.000 1.344 289 F HN -0.409 nan 8.300 nan 0.000 0.462 290 V N 1.854 121.991 119.914 0.371 0.000 2.384 290 V HA 0.706 4.806 4.120 -0.033 0.000 0.287 290 V C 0.282 176.600 176.094 0.374 0.000 1.020 290 V CA -0.506 61.942 62.300 0.245 0.000 0.850 290 V CB 1.314 33.297 31.823 0.266 0.000 0.987 290 V HN 1.126 nan 8.190 nan 0.000 0.436 291 G N 5.421 114.361 108.800 0.233 0.000 2.338 291 G HA2 0.631 4.572 3.960 -0.033 0.000 0.298 291 G HA3 0.631 4.572 3.960 -0.033 0.000 0.298 291 G C -0.824 174.189 174.900 0.188 0.000 1.140 291 G CA -0.440 44.815 45.100 0.259 0.000 0.860 291 G HN 0.583 nan 8.290 nan 0.000 0.470 292 L N 2.373 123.749 121.223 0.254 0.000 2.341 292 L HA 0.389 4.709 4.340 -0.033 0.000 0.278 292 L C -0.697 176.337 176.870 0.273 0.000 1.005 292 L CA -1.165 53.853 54.840 0.296 0.000 0.818 292 L CB 1.980 44.236 42.059 0.328 0.000 1.259 292 L HN 0.356 nan 8.230 nan 0.000 0.418 293 N N 2.229 121.101 118.700 0.285 0.000 2.430 293 N HA 0.494 5.214 4.740 -0.033 0.000 0.292 293 N C -1.410 174.343 175.510 0.406 0.000 1.051 293 N CA -0.245 52.984 53.050 0.299 0.000 0.917 293 N CB 1.691 40.338 38.487 0.266 0.000 1.164 293 N HN 0.443 nan 8.380 nan 0.000 0.484 294 Y N 1.414 121.855 120.300 0.234 0.000 2.479 294 Y HA 0.361 4.892 4.550 -0.033 0.000 0.338 294 Y C -1.006 174.981 175.900 0.146 0.000 1.055 294 Y CA -0.484 57.771 58.100 0.258 0.000 1.023 294 Y CB 0.947 39.560 38.460 0.255 0.000 1.287 294 Y HN 0.637 nan 8.280 nan 0.000 0.447 295 Y N 1.616 121.496 120.300 -0.700 0.000 2.713 295 Y HA 0.274 4.805 4.550 -0.031 0.000 0.265 295 Y C 0.505 176.214 175.900 -0.318 0.000 1.177 295 Y CA 0.381 58.351 58.100 -0.216 0.000 1.144 295 Y CB 1.104 39.554 38.460 -0.018 0.000 1.360 295 Y HN 0.552 nan 8.280 nan 0.000 0.491 296 S N -0.840 114.517 115.700 -0.571 0.000 2.688 296 S HA 0.821 5.271 4.470 -0.033 0.000 0.275 296 S C -0.495 173.874 174.600 -0.386 0.000 1.175 296 S CA -0.497 57.535 58.200 -0.280 0.000 0.818 296 S CB 1.829 64.937 63.200 -0.152 0.000 1.157 296 S HN 0.261 nan 8.310 nan 0.000 0.482 297 G N -0.301 108.301 108.800 -0.330 0.000 2.533 297 G HA2 0.736 4.676 3.960 -0.033 0.000 0.304 297 G HA3 0.736 4.676 3.960 -0.033 0.000 0.304 297 G C -1.664 172.860 174.900 -0.626 0.000 1.263 297 G CA -0.626 44.284 45.100 -0.317 0.000 0.964 297 G HN 0.702 nan 8.290 nan 0.000 0.479 298 H N -0.214 118.785 119.070 -0.118 0.000 2.930 298 H HA 0.401 4.937 4.556 -0.032 0.000 0.371 298 H C -1.408 173.966 175.328 0.076 0.000 1.169 298 H CA -0.579 55.523 56.048 0.089 0.000 1.157 298 H CB 2.646 32.620 29.762 0.354 0.000 1.789 298 H HN 0.426 nan 8.280 nan 0.000 0.547 299 L N 3.067 124.433 121.223 0.238 0.000 2.295 299 L HA 0.462 4.783 4.340 -0.033 0.000 0.285 299 L C -0.366 176.583 176.870 0.131 0.000 1.035 299 L CA -0.548 54.366 54.840 0.123 0.000 0.806 299 L CB 1.111 43.223 42.059 0.089 0.000 1.214 299 L HN 0.509 nan 8.230 nan 0.000 0.426 300 V N 2.263 122.201 119.914 0.039 0.000 3.102 300 V HA 0.853 4.954 4.120 -0.033 0.000 0.312 300 V C -1.141 174.932 176.094 -0.034 0.000 1.135 300 V CA -0.760 61.505 62.300 -0.057 0.000 1.022 300 V CB 2.004 33.704 31.823 -0.204 0.000 1.056 300 V HN 0.930 nan 8.190 nan 0.000 0.436 301 K N 1.834 122.205 120.400 -0.048 0.000 2.536 301 K HA 0.578 4.878 4.320 -0.033 0.000 0.269 301 K C -1.349 175.264 176.600 0.022 0.000 0.965 301 K CA -0.717 55.576 56.287 0.009 0.000 0.860 301 K CB 2.204 34.717 32.500 0.022 0.000 1.423 301 K HN 0.745 nan 8.250 nan 0.000 0.438 302 F N 2.195 122.097 119.950 -0.079 0.000 2.572 302 F HA 0.232 4.739 4.527 -0.033 0.000 0.370 302 F C -0.490 175.265 175.800 -0.076 0.000 1.103 302 F CA 0.676 58.622 58.000 -0.089 0.000 1.286 302 F CB 0.734 39.691 39.000 -0.072 0.000 1.105 302 F HN 0.691 nan 8.300 nan 0.000 0.583 303 D N 7.560 127.450 120.400 -0.851 0.000 2.470 303 D HA 0.292 4.912 4.640 -0.033 0.000 0.233 303 D C -2.390 173.428 176.300 -0.804 0.000 1.372 303 D CA -1.888 51.701 54.000 -0.684 0.000 0.994 303 D CB 1.919 42.529 40.800 -0.317 0.000 1.377 303 D HN 0.155 nan 8.370 nan 0.000 0.586 304 P HA 0.048 nan 4.420 nan 0.000 0.236 304 P C -0.022 177.123 177.300 -0.259 0.000 1.172 304 P CA 0.833 63.635 63.100 -0.497 0.000 0.759 304 P CB 0.418 31.945 31.700 -0.290 0.000 0.843 305 D N -1.941 118.315 120.400 -0.240 0.000 2.407 305 D HA 0.196 4.817 4.640 -0.033 0.000 0.208 305 D C 0.833 177.065 176.300 -0.113 0.000 1.083 305 D CA -0.042 53.876 54.000 -0.137 0.000 0.844 305 D CB 0.256 40.993 40.800 -0.105 0.000 0.967 305 D HN 0.056 nan 8.370 nan 0.000 0.506 310 V N 0.625 120.373 119.914 -0.277 0.000 2.733 310 V HA 0.465 4.566 4.120 -0.033 0.000 0.306 310 V C -0.767 175.196 176.094 -0.218 0.000 1.084 310 V CA -0.833 61.327 62.300 -0.234 0.000 0.905 310 V CB 1.908 33.584 31.823 -0.245 0.000 1.010 310 V HN 0.236 nan 8.190 nan 0.000 0.424 311 S N 3.838 119.420 115.700 -0.195 0.000 2.513 311 S HA 0.803 5.253 4.470 -0.033 0.000 0.299 311 S C -0.857 173.665 174.600 -0.129 0.000 1.087 311 S CA -0.417 57.719 58.200 -0.106 0.000 1.012 311 S CB 0.884 64.056 63.200 -0.047 0.000 1.044 311 S HN 0.346 nan 8.310 nan 0.000 0.485 312 F N 2.701 122.664 119.950 0.023 0.000 2.459 312 F HA 0.452 4.959 4.527 -0.033 0.000 0.346 312 F C 0.702 176.536 175.800 0.057 0.000 1.128 312 F CA -0.112 57.926 58.000 0.064 0.000 1.268 312 F CB 1.116 40.166 39.000 0.083 0.000 1.161 312 F HN 0.401 nan 8.300 nan 0.000 0.583 313 V N 1.429 121.487 119.914 0.240 0.000 2.656 313 V HA 0.493 4.594 4.120 -0.033 0.000 0.307 313 V C -0.710 175.485 176.094 0.167 0.000 1.051 313 V CA -0.788 61.609 62.300 0.161 0.000 0.893 313 V CB 1.735 33.615 31.823 0.095 0.000 0.999 313 V HN 0.819 nan 8.190 nan 0.000 0.426 314 E N 5.278 125.559 120.200 0.134 0.000 2.289 314 E HA 0.422 4.752 4.350 -0.033 0.000 0.278 314 E C -0.022 176.636 176.600 0.097 0.000 1.032 314 E CA -0.615 55.858 56.400 0.121 0.000 0.854 314 E CB 0.742 30.502 29.700 0.100 0.000 1.046 314 E HN 0.841 nan 8.360 nan 0.000 0.409 315 R N 3.277 123.834 120.500 0.095 0.000 2.944 315 R HA 0.326 4.646 4.340 -0.033 0.000 0.233 315 R C 0.299 176.644 176.300 0.075 0.000 1.346 315 R CA -0.677 55.468 56.100 0.076 0.000 1.082 315 R CB 0.262 30.604 30.300 0.070 0.000 1.434 315 R HN 0.516 nan 8.270 nan 0.000 0.510 316 D N 0.284 120.725 120.400 0.067 0.000 1.989 316 D HA 0.084 4.704 4.640 -0.033 0.000 0.259 316 D C 0.201 176.547 176.300 0.077 0.000 0.992 316 D CA 0.589 54.628 54.000 0.066 0.000 0.912 316 D CB 0.013 40.847 40.800 0.057 0.000 1.083 316 D HN 0.359 nan 8.370 nan 0.000 0.441 317 L N 0.170 121.440 121.223 0.078 0.000 0.922 317 L HA -0.172 4.148 4.340 -0.033 0.000 0.363 317 L C -2.206 174.729 176.870 0.108 0.000 1.004 317 L CA -0.591 54.305 54.840 0.094 0.000 1.212 317 L CB -0.933 41.187 42.059 0.101 0.000 0.106 317 L HN 0.335 nan 8.230 nan 0.000 0.197 318 P HA 0.205 nan 4.420 nan 0.000 0.271 318 P C -0.928 176.482 177.300 0.184 0.000 1.216 318 P CA 0.084 63.271 63.100 0.146 0.000 0.771 318 P CB 0.885 32.678 31.700 0.155 0.000 0.864 319 K N 0.666 121.170 120.400 0.173 0.000 2.281 319 K HA 0.487 4.788 4.320 -0.033 0.000 0.242 319 K C 0.752 177.438 176.600 0.143 0.000 0.971 319 K CA -0.677 55.705 56.287 0.159 0.000 0.834 319 K CB 1.510 34.078 32.500 0.112 0.000 1.181 319 K HN 0.457 nan 8.250 nan 0.000 0.435 320 T N -2.048 112.502 114.554 -0.006 0.000 2.814 320 T HA 0.279 4.610 4.350 -0.033 0.000 0.284 320 T C 1.338 175.875 174.700 -0.272 0.000 0.998 320 T CA -0.155 61.758 62.100 -0.311 0.000 0.935 320 T CB 0.972 69.411 68.868 -0.716 0.000 1.167 320 T HN 0.533 nan 8.240 nan 0.000 0.545 321 A N 0.248 122.829 122.820 -0.399 0.000 2.076 321 A HA -0.016 4.285 4.320 -0.033 0.000 0.220 321 A C 2.234 179.617 177.584 -0.336 0.000 1.160 321 A CA 1.295 53.164 52.037 -0.280 0.000 0.653 321 A CB -0.932 17.900 19.000 -0.279 0.000 0.801 321 A HN 0.777 nan 8.150 nan 0.000 0.455 322 M N -1.815 117.451 119.600 -0.557 0.000 2.556 322 M HA 0.151 4.612 4.480 -0.033 0.000 0.245 322 M C 1.518 177.557 176.300 -0.437 0.000 1.128 322 M CA 1.011 55.895 55.300 -0.695 0.000 1.069 322 M CB -0.914 30.705 32.600 -1.634 0.000 1.469 322 M HN 0.779 nan 8.290 nan 0.000 0.494 323 G N 0.090 108.747 108.800 -0.239 0.000 2.143 323 G HA2 -0.187 3.753 3.960 -0.033 0.000 0.249 323 G HA3 -0.187 3.753 3.960 -0.033 0.000 0.249 323 G C -0.600 174.396 174.900 0.161 0.000 0.981 323 G CA -0.316 44.777 45.100 -0.013 0.000 0.665 323 G HN 0.426 nan 8.290 nan 0.000 0.528 324 W N 1.823 123.125 121.300 0.003 0.000 2.322 324 W HA 0.572 5.212 4.660 -0.034 0.000 0.307 324 W C 0.593 177.129 176.519 0.029 0.000 1.220 324 W CA -1.684 55.667 57.345 0.009 0.000 1.210 324 W CB 0.114 29.586 29.460 0.019 0.000 1.223 324 W HN 0.255 nan 8.180 nan 0.000 0.511 325 E N 2.724 123.051 120.200 0.210 0.000 2.417 325 E HA 0.081 4.411 4.350 -0.033 0.000 0.261 325 E C -0.116 176.619 176.600 0.225 0.000 1.000 325 E CA 0.074 56.573 56.400 0.165 0.000 0.919 325 E CB 0.751 30.501 29.700 0.084 0.000 0.955 325 E HN 0.248 nan 8.360 nan 0.000 0.455 326 I N 3.964 124.706 120.570 0.288 0.000 2.294 326 I HA 0.039 4.190 4.170 -0.033 0.000 0.295 326 I C -0.516 175.770 176.117 0.282 0.000 1.098 326 I CA -0.261 61.278 61.300 0.398 0.000 1.277 326 I CB 0.441 38.716 38.000 0.458 0.000 1.434 326 I HN 0.249 nan 8.210 nan 0.000 0.498 327 V N 8.696 128.796 119.914 0.309 0.000 2.383 327 V HA 0.186 4.287 4.120 -0.033 0.000 0.261 327 V C -1.745 174.458 176.094 0.181 0.000 0.987 327 V CA -0.941 61.503 62.300 0.241 0.000 0.853 327 V CB 0.916 32.922 31.823 0.304 0.000 1.095 327 V HN 0.550 nan 8.190 nan 0.000 0.461 328 P HA -0.161 nan 4.420 nan 0.000 0.221 328 P C 1.549 178.708 177.300 -0.234 0.000 1.145 328 P CA 0.945 63.711 63.100 -0.557 0.000 0.795 328 P CB 0.294 31.618 31.700 -0.626 0.000 0.775 329 E N -0.310 119.835 120.200 -0.093 0.000 2.478 329 E HA -0.046 4.284 4.350 -0.033 0.000 0.198 329 E C 1.898 178.371 176.600 -0.212 0.000 1.046 329 E CA 1.197 57.552 56.400 -0.075 0.000 0.870 329 E CB -1.291 28.396 29.700 -0.021 0.000 0.818 329 E HN 0.195 nan 8.360 nan 0.000 0.527 330 G N 1.804 110.447 108.800 -0.261 0.000 2.422 330 G HA2 -0.182 3.759 3.960 -0.033 0.000 0.218 330 G HA3 -0.182 3.759 3.960 -0.033 0.000 0.218 330 G C 1.558 176.054 174.900 -0.673 0.000 1.140 330 G CA 0.441 45.254 45.100 -0.479 0.000 0.775 330 G HN 0.342 nan 8.290 nan 0.000 0.545 331 I N -0.769 119.341 120.570 -0.767 0.000 2.830 331 I HA 0.005 4.155 4.170 -0.033 0.000 0.263 331 I C 2.215 178.291 176.117 -0.068 0.000 1.230 331 I CA 0.595 61.601 61.300 -0.490 0.000 1.480 331 I CB 0.082 38.000 38.000 -0.137 0.000 1.095 331 I HN 0.339 nan 8.210 nan 0.000 0.455 332 Y N -0.239 119.975 120.300 -0.143 0.000 2.201 332 Y HA -0.224 4.307 4.550 -0.032 0.000 0.292 332 Y C 2.140 178.017 175.900 -0.037 0.000 1.119 332 Y CA 1.294 59.357 58.100 -0.061 0.000 1.127 332 Y CB -0.959 37.467 38.460 -0.056 0.000 1.019 332 Y HN 0.283 nan 8.280 nan 0.000 0.514 333 W N 0.720 121.786 121.300 -0.391 0.000 2.321 333 W HA -0.285 4.354 4.660 -0.034 0.000 0.306 333 W C 2.046 178.414 176.519 -0.251 0.000 1.217 333 W CA 2.422 59.498 57.345 -0.449 0.000 1.257 333 W CB -0.403 28.720 29.460 -0.562 0.000 1.145 333 W HN 0.245 nan 8.180 nan 0.000 0.509 334 I N 0.260 120.962 120.570 0.220 0.000 2.353 334 I HA -0.210 3.941 4.170 -0.033 0.000 0.248 334 I C 2.257 178.423 176.117 0.082 0.000 1.119 334 I CA 1.516 63.009 61.300 0.321 0.000 1.417 334 I CB -0.675 37.618 38.000 0.488 0.000 1.078 334 I HN 0.005 nan 8.210 nan 0.000 0.421 335 L N -0.106 121.104 121.223 -0.022 0.000 2.046 335 L HA -0.203 4.118 4.340 -0.033 0.000 0.208 335 L C 2.538 179.295 176.870 -0.188 0.000 1.077 335 L CA 1.101 55.903 54.840 -0.064 0.000 0.747 335 L CB -0.738 41.310 42.059 -0.017 0.000 0.896 335 L HN 0.100 nan 8.230 nan 0.000 0.432 336 K N 0.284 120.469 120.400 -0.358 0.000 2.002 336 K HA -0.200 4.101 4.320 -0.033 0.000 0.209 336 K C 2.104 178.477 176.600 -0.379 0.000 1.048 336 K CA 1.273 57.304 56.287 -0.425 0.000 0.930 336 K CB -0.315 31.788 32.500 -0.662 0.000 0.714 336 K HN 0.036 nan 8.250 nan 0.000 0.438 337 K N 1.168 121.272 120.400 -0.493 0.000 2.074 337 K HA -0.113 4.187 4.320 -0.033 0.000 0.209 337 K C 2.019 178.548 176.600 -0.118 0.000 1.048 337 K CA 0.929 56.963 56.287 -0.421 0.000 0.926 337 K CB -0.488 31.588 32.500 -0.706 0.000 0.713 337 K HN -0.034 nan 8.250 nan 0.000 0.444 338 V N 0.579 120.422 119.914 -0.117 0.000 2.453 338 V HA -0.205 3.895 4.120 -0.033 0.000 0.247 338 V C 2.213 178.203 176.094 -0.174 0.000 1.048 338 V CA 2.005 64.146 62.300 -0.265 0.000 1.049 338 V CB -0.270 31.201 31.823 -0.586 0.000 0.672 338 V HN 0.419 nan 8.190 nan 0.000 0.457 339 K N -0.192 120.111 120.400 -0.162 0.000 2.026 339 K HA -0.209 4.091 4.320 -0.033 0.000 0.208 339 K C 2.040 178.544 176.600 -0.160 0.000 1.048 339 K CA 2.059 58.261 56.287 -0.142 0.000 0.929 339 K CB -0.263 32.159 32.500 -0.129 0.000 0.713 339 K HN 0.593 nan 8.250 nan 0.000 0.439 340 E N 0.172 120.263 120.200 -0.181 0.000 2.118 340 E HA -0.202 4.129 4.350 -0.033 0.000 0.195 340 E C 1.896 178.366 176.600 -0.217 0.000 0.992 340 E CA 1.524 57.813 56.400 -0.185 0.000 0.804 340 E CB 0.096 29.675 29.700 -0.202 0.000 0.741 340 E HN 0.464 nan 8.360 nan 0.000 0.458 341 E N -0.971 119.069 120.200 -0.267 0.000 2.127 341 E HA -0.054 4.276 4.350 -0.033 0.000 0.191 341 E C 0.995 177.112 176.600 -0.806 0.000 0.964 341 E CA 0.711 56.799 56.400 -0.520 0.000 0.832 341 E CB 0.284 29.674 29.700 -0.516 0.000 0.790 341 E HN 0.280 nan 8.360 nan 0.000 0.465 342 Y N -0.873 119.333 120.300 -0.157 0.000 2.425 342 Y HA 0.227 4.757 4.550 -0.033 0.000 0.261 342 Y C 0.310 175.928 175.900 -0.470 0.000 1.084 342 Y CA -0.472 57.405 58.100 -0.372 0.000 1.248 342 Y CB 0.531 38.722 38.460 -0.448 0.000 1.270 342 Y HN -0.130 nan 8.280 nan 0.000 0.524 343 N N 1.291 119.875 118.700 -0.194 0.000 2.714 343 N HA -0.121 4.599 4.740 -0.033 0.000 0.253 343 N C -2.844 172.582 175.510 -0.140 0.000 1.024 343 N CA 0.265 53.223 53.050 -0.153 0.000 0.726 343 N CB -0.436 37.972 38.487 -0.131 0.000 0.908 343 N HN 0.189 nan 8.380 nan 0.000 0.542 344 P HA 0.152 nan 4.420 nan 0.000 0.272 344 P C -1.651 175.692 177.300 0.072 0.000 1.223 344 P CA -0.945 62.175 63.100 0.033 0.000 0.784 344 P CB 0.466 32.238 31.700 0.119 0.000 0.923 345 P HA -0.028 nan 4.420 nan 0.000 0.216 345 P C 0.063 177.424 177.300 0.102 0.000 1.153 345 P CA 1.437 64.603 63.100 0.109 0.000 0.844 345 P CB 0.513 32.297 31.700 0.140 0.000 0.787 346 E N -0.885 119.412 120.200 0.161 0.000 2.288 346 E HA 0.518 4.849 4.350 -0.033 0.000 0.268 346 E C -1.260 175.448 176.600 0.180 0.000 0.885 346 E CA -0.958 55.518 56.400 0.126 0.000 0.767 346 E CB 2.973 32.789 29.700 0.194 0.000 1.220 346 E HN -0.284 nan 8.360 nan 0.000 0.427 347 V N 2.537 122.474 119.914 0.039 0.000 2.709 347 V HA 0.432 4.533 4.120 -0.033 0.000 0.308 347 V C -1.350 174.730 176.094 -0.022 0.000 1.062 347 V CA -0.821 61.552 62.300 0.121 0.000 0.901 347 V CB 1.117 32.989 31.823 0.082 0.000 1.003 347 V HN 0.604 nan 8.190 nan 0.000 0.425 348 Y N 3.006 123.411 120.300 0.174 0.000 2.499 348 Y HA 0.621 5.152 4.550 -0.033 0.000 0.347 348 Y C -0.088 175.914 175.900 0.170 0.000 0.987 348 Y CA -0.805 57.366 58.100 0.119 0.000 1.044 348 Y CB 2.143 40.632 38.460 0.047 0.000 1.245 348 Y HN 0.474 nan 8.280 nan 0.000 0.461 349 I N 2.141 122.922 120.570 0.351 0.000 2.322 349 I HA 0.041 4.191 4.170 -0.033 0.000 0.292 349 I C 1.087 177.357 176.117 0.255 0.000 1.060 349 I CA 0.400 61.873 61.300 0.289 0.000 1.309 349 I CB 0.833 39.014 38.000 0.301 0.000 1.415 349 I HN 0.814 nan 8.210 nan 0.000 0.492 350 T N 1.990 116.636 114.554 0.155 0.000 3.067 350 T HA 0.260 4.590 4.350 -0.033 0.000 0.257 350 T C 0.425 175.143 174.700 0.029 0.000 1.105 350 T CA 0.164 62.244 62.100 -0.033 0.000 1.104 350 T CB -0.061 68.757 68.868 -0.084 0.000 0.925 350 T HN 0.532 nan 8.240 nan 0.000 0.498 351 E N 0.739 120.999 120.200 0.101 0.000 2.381 351 E HA 0.425 4.755 4.350 -0.033 0.000 0.286 351 E C -1.531 175.035 176.600 -0.056 0.000 0.960 351 E CA -0.769 55.714 56.400 0.139 0.000 0.793 351 E CB 1.800 31.664 29.700 0.272 0.000 1.225 351 E HN 0.220 nan 8.360 nan 0.000 0.420 352 N N 1.575 120.179 118.700 -0.160 0.000 2.431 352 N HA 0.594 5.315 4.740 -0.033 0.000 0.275 352 N C -1.373 174.091 175.510 -0.077 0.000 1.091 352 N CA -0.257 52.614 53.050 -0.298 0.000 0.922 352 N CB 2.257 40.732 38.487 -0.020 0.000 1.666 352 N HN 0.647 nan 8.380 nan 0.000 0.484 353 G N 0.609 109.346 108.800 -0.105 0.000 2.451 353 G HA2 0.730 4.670 3.960 -0.033 0.000 0.292 353 G HA3 0.730 4.670 3.960 -0.033 0.000 0.292 353 G C -2.114 172.708 174.900 -0.131 0.000 1.427 353 G CA -0.093 45.107 45.100 0.168 0.000 0.792 353 G HN 0.716 nan 8.290 nan 0.000 0.498 354 A N -1.220 121.430 122.820 -0.285 0.000 2.587 354 A HA 1.019 5.320 4.320 -0.033 0.000 0.293 354 A C -0.366 176.610 177.584 -1.014 0.000 1.087 354 A CA 0.099 51.660 52.037 -0.794 0.000 0.692 354 A CB 1.546 19.810 19.000 -1.226 0.000 1.291 354 A HN 2.418 nan 8.150 nan 0.000 0.407 355 A N 0.739 122.699 122.820 -1.432 0.000 2.318 355 A HA 0.873 5.174 4.320 -0.033 0.000 0.324 355 A C -1.211 175.722 177.584 -1.085 0.000 1.170 355 A CA -0.223 51.045 52.037 -1.282 0.000 0.810 355 A CB 0.131 18.291 19.000 -1.400 0.000 1.198 355 A HN 0.838 nan 8.150 nan 0.000 0.484 356 F N -0.227 119.547 119.950 -0.293 0.000 2.626 356 F HA 0.332 4.839 4.527 -0.033 0.000 0.311 356 F C -0.504 175.233 175.800 -0.105 0.000 1.088 356 F CA -0.934 56.965 58.000 -0.169 0.000 0.949 356 F CB 1.708 40.638 39.000 -0.117 0.000 1.322 356 F HN 0.590 nan 8.300 nan 0.000 0.461 357 D N 1.597 122.092 120.400 0.158 0.000 2.382 357 D HA 0.192 4.813 4.640 -0.033 0.000 0.259 357 D C -1.126 175.240 176.300 0.109 0.000 1.224 357 D CA 0.483 54.542 54.000 0.098 0.000 0.894 357 D CB 0.282 41.124 40.800 0.071 0.000 1.127 357 D HN 0.223 nan 8.370 nan 0.000 0.487 358 D N 1.984 122.460 120.400 0.127 0.000 2.381 358 D HA 0.240 4.861 4.640 -0.033 0.000 0.235 358 D C -0.472 175.894 176.300 0.111 0.000 1.068 358 D CA -0.517 53.561 54.000 0.130 0.000 0.832 358 D CB 1.844 42.776 40.800 0.220 0.000 1.101 358 D HN 0.152 nan 8.370 nan 0.000 0.515 359 V N 1.337 121.250 119.914 -0.002 0.000 2.581 359 V HA 0.506 4.606 4.120 -0.033 0.000 0.303 359 V C -0.531 175.436 176.094 -0.211 0.000 1.041 359 V CA -0.583 61.676 62.300 -0.069 0.000 0.907 359 V CB 1.874 33.681 31.823 -0.027 0.000 0.994 359 V HN 0.227 nan 8.190 nan 0.000 0.442 360 V N 6.131 125.863 119.914 -0.303 0.000 2.455 360 V HA 0.429 4.530 4.120 -0.033 0.000 0.273 360 V C 0.704 176.692 176.094 -0.176 0.000 1.045 360 V CA 0.077 62.184 62.300 -0.323 0.000 0.976 360 V CB 0.459 32.057 31.823 -0.376 0.000 0.993 360 V HN 1.089 nan 8.190 nan 0.000 0.475 361 S N 3.024 118.633 115.700 -0.152 0.000 2.672 361 S HA 0.512 4.962 4.470 -0.033 0.000 0.276 361 S C 1.469 176.033 174.600 -0.059 0.000 1.207 361 S CA -0.046 58.113 58.200 -0.069 0.000 1.002 361 S CB 1.307 64.504 63.200 -0.006 0.000 0.998 361 S HN 0.936 nan 8.310 nan 0.000 0.542 362 E N 0.750 120.932 120.200 -0.030 0.000 2.187 362 E HA -0.288 4.042 4.350 -0.033 0.000 0.199 362 E C 1.475 178.063 176.600 -0.020 0.000 1.004 362 E CA 1.793 58.178 56.400 -0.024 0.000 0.813 362 E CB -1.239 nan 29.700 nan 0.000 0.736 362 E HN 0.795 nan 8.360 nan 0.000 0.468 363 D N -0.414 119.984 120.400 -0.003 0.000 2.191 363 D HA -0.166 4.454 4.640 -0.033 0.000 0.195 363 D C 1.756 178.042 176.300 -0.023 0.000 1.003 363 D CA 2.753 56.762 54.000 0.015 0.000 0.867 363 D CB -0.555 40.302 40.800 0.095 0.000 0.926 363 D HN 0.916 nan 8.370 nan 0.000 0.450 364 G N -0.234 108.525 108.800 -0.069 0.000 2.175 364 G HA2 -0.311 3.630 3.960 -0.033 0.000 0.244 364 G HA3 -0.311 3.630 3.960 -0.033 0.000 0.244 364 G C 0.549 175.373 174.900 -0.127 0.000 0.982 364 G CA 0.561 45.607 45.100 -0.090 0.000 0.641 364 G HN 0.581 nan 8.290 nan 0.000 0.527 365 R N -1.223 119.165 120.500 -0.186 0.000 2.943 365 R HA 0.797 5.118 4.340 -0.033 0.000 0.246 365 R C -0.627 175.408 176.300 -0.442 0.000 1.201 365 R CA -0.499 55.439 56.100 -0.270 0.000 1.056 365 R CB 1.858 32.005 30.300 -0.254 0.000 1.243 365 R HN 0.181 nan 8.270 nan 0.000 0.498 366 V N 2.158 121.819 119.914 -0.421 0.000 2.483 366 V HA 0.313 4.413 4.120 -0.033 0.000 0.297 366 V C -0.984 174.926 176.094 -0.307 0.000 1.027 366 V CA -0.781 61.305 62.300 -0.357 0.000 0.855 366 V CB 1.503 33.191 31.823 -0.225 0.000 0.995 366 V HN 0.713 nan 8.190 nan 0.000 0.424 367 H N 3.030 122.088 119.070 -0.020 0.000 2.741 367 H HA 0.300 4.836 4.556 -0.033 0.000 0.261 367 H C -0.676 174.630 175.328 -0.038 0.000 1.365 367 H CA -0.738 55.303 56.048 -0.012 0.000 1.266 367 H CB 0.423 30.173 29.762 -0.020 0.000 1.485 367 H HN 0.731 nan 8.280 nan 0.000 0.529 368 D N 1.790 122.222 120.400 0.053 0.000 2.741 368 D HA -0.018 4.602 4.640 -0.033 0.000 0.233 368 D C 1.496 177.748 176.300 -0.079 0.000 1.160 368 D CA -0.259 53.728 54.000 -0.021 0.000 1.003 368 D CB 0.684 41.492 40.800 0.013 0.000 1.064 368 D HN 0.213 nan 8.370 nan 0.000 0.503 369 Q N 1.615 121.358 119.800 -0.096 0.000 2.226 369 Q HA -0.187 4.133 4.340 -0.033 0.000 0.204 369 Q C 1.342 177.222 176.000 -0.201 0.000 0.975 369 Q CA 1.479 57.202 55.803 -0.133 0.000 0.866 369 Q CB -0.062 28.615 28.738 -0.103 0.000 0.915 369 Q HN 0.472 nan 8.270 nan 0.000 0.440 370 N N -0.509 117.999 118.700 -0.319 0.000 2.142 370 N HA -0.178 4.543 4.740 -0.033 0.000 0.186 370 N C 1.622 176.964 175.510 -0.280 0.000 1.023 370 N CA 1.522 54.245 53.050 -0.544 0.000 0.852 370 N CB -0.559 37.153 38.487 -1.293 0.000 0.998 370 N HN 0.202 nan 8.380 nan 0.000 0.424 371 R N 0.930 121.371 120.500 -0.100 0.000 2.061 371 R HA 0.046 4.367 4.340 -0.033 0.000 0.230 371 R C 2.301 178.629 176.300 0.046 0.000 1.140 371 R CA 1.588 57.817 56.100 0.215 0.000 0.940 371 R CB -0.345 30.076 30.300 0.202 0.000 0.839 371 R HN 0.410 nan 8.270 nan 0.000 0.429 372 I N -0.438 120.005 120.570 -0.211 0.000 2.185 372 I HA -0.291 3.859 4.170 -0.033 0.000 0.246 372 I C 1.134 176.901 176.117 -0.584 0.000 1.088 372 I CA 1.708 62.585 61.300 -0.705 0.000 1.347 372 I CB -0.842 36.555 38.000 -1.005 0.000 1.041 372 I HN 0.106 nan 8.210 nan 0.000 0.415 373 D N 0.852 121.103 120.400 -0.249 0.000 2.087 373 D HA -0.230 4.391 4.640 -0.033 0.000 0.192 373 D C 2.038 178.389 176.300 0.085 0.000 0.993 373 D CA 1.797 55.748 54.000 -0.081 0.000 0.828 373 D CB -0.707 40.074 40.800 -0.031 0.000 0.968 373 D HN 0.540 nan 8.370 nan 0.000 0.448 374 Y N 1.361 121.723 120.300 0.104 0.000 2.069 374 Y HA -0.262 4.268 4.550 -0.033 0.000 0.278 374 Y C 2.189 178.313 175.900 0.374 0.000 1.175 374 Y CA 1.625 59.902 58.100 0.294 0.000 1.134 374 Y CB -0.521 38.149 38.460 0.350 0.000 0.965 374 Y HN -0.045 nan 8.280 nan 0.000 0.498 375 L N 0.124 121.604 121.223 0.429 0.000 1.976 375 L HA -0.229 4.091 4.340 -0.033 0.000 0.209 375 L C 2.883 179.998 176.870 0.409 0.000 1.071 375 L CA 2.011 57.117 54.840 0.443 0.000 0.746 375 L CB -1.283 41.021 42.059 0.408 0.000 0.890 375 L HN 0.256 nan 8.230 nan 0.000 0.432 376 K N 0.447 121.027 120.400 0.300 0.000 2.089 376 K HA -0.183 4.117 4.320 -0.033 0.000 0.210 376 K C 2.150 178.916 176.600 0.276 0.000 1.048 376 K CA 1.871 58.443 56.287 0.474 0.000 0.926 376 K CB -1.483 31.279 32.500 0.437 0.000 0.714 376 K HN 0.488 nan 8.250 nan 0.000 0.448 377 A N 0.146 123.064 122.820 0.162 0.000 2.015 377 A HA -0.048 4.253 4.320 -0.033 0.000 0.219 377 A C 2.229 179.806 177.584 -0.011 0.000 1.163 377 A CA 1.900 53.961 52.037 0.039 0.000 0.646 377 A CB -0.437 18.538 19.000 -0.042 0.000 0.806 377 A HN 0.780 nan 8.150 nan 0.000 0.448 378 H N -0.772 118.346 119.070 0.079 0.000 2.355 378 H HA 0.106 4.642 4.556 -0.034 0.000 0.303 378 H C 1.925 177.392 175.328 0.231 0.000 1.061 378 H CA 1.345 57.468 56.048 0.125 0.000 1.368 378 H CB -0.126 29.711 29.762 0.125 0.000 1.412 378 H HN 0.504 nan 8.280 nan 0.000 0.523 379 I N 0.238 121.034 120.570 0.376 0.000 2.700 379 I HA -0.101 4.049 4.170 -0.033 0.000 0.261 379 I C 2.043 178.402 176.117 0.404 0.000 1.219 379 I CA 1.422 62.906 61.300 0.307 0.000 1.463 379 I CB -0.136 37.934 38.000 0.117 0.000 1.092 379 I HN 0.259 nan 8.210 nan 0.000 0.452 380 G N 0.102 109.064 108.800 0.270 0.000 2.430 380 G HA2 -0.132 3.808 3.960 -0.033 0.000 0.216 380 G HA3 -0.132 3.808 3.960 -0.033 0.000 0.216 380 G C 1.495 176.515 174.900 0.200 0.000 1.146 380 G CA 0.152 45.362 45.100 0.184 0.000 0.793 380 G HN 0.411 nan 8.290 nan 0.000 0.537 381 Q N 0.328 120.223 119.800 0.158 0.000 2.269 381 Q HA 0.165 4.485 4.340 -0.033 0.000 0.201 381 Q C 2.896 179.029 176.000 0.222 0.000 0.946 381 Q CA 0.931 56.810 55.803 0.127 0.000 0.877 381 Q CB -0.183 28.584 28.738 0.048 0.000 0.963 381 Q HN 0.431 nan 8.270 nan 0.000 0.472 382 A N 0.659 123.651 122.820 0.286 0.000 1.845 382 A HA -0.201 4.099 4.320 -0.033 0.000 0.215 382 A C 1.847 179.560 177.584 0.216 0.000 1.195 382 A CA 1.373 53.601 52.037 0.317 0.000 0.616 382 A CB -1.281 17.988 19.000 0.449 0.000 0.832 382 A HN 0.523 nan 8.150 nan 0.000 0.443 383 W N 0.872 122.142 121.300 -0.049 0.000 2.290 383 W HA -0.326 4.320 4.660 -0.023 0.000 0.323 383 W C 2.268 178.606 176.519 -0.303 0.000 1.260 383 W CA 2.875 59.877 57.345 -0.571 0.000 1.266 383 W CB -0.152 28.943 29.460 -0.608 0.000 1.149 383 W HN 0.329 nan 8.180 nan 0.000 0.482 384 K N -0.196 120.280 120.400 0.127 0.000 2.152 384 K HA -0.194 4.107 4.320 -0.033 0.000 0.206 384 K C 2.096 178.654 176.600 -0.070 0.000 1.048 384 K CA 1.622 57.897 56.287 -0.020 0.000 0.933 384 K CB -0.481 32.060 32.500 0.067 0.000 0.721 384 K HN 0.222 nan 8.250 nan 0.000 0.447 385 A N 1.271 124.127 122.820 0.061 0.000 1.929 385 A HA -0.081 4.220 4.320 -0.033 0.000 0.216 385 A C 1.995 179.525 177.584 -0.089 0.000 1.176 385 A CA 1.103 53.188 52.037 0.080 0.000 0.628 385 A CB -0.450 18.613 19.000 0.106 0.000 0.816 385 A HN 0.298 nan 8.150 nan 0.000 0.444 386 I N -0.148 120.306 120.570 -0.193 0.000 2.118 386 I HA -0.320 3.830 4.170 -0.033 0.000 0.241 386 I C 2.458 178.379 176.117 -0.326 0.000 1.070 386 I CA 1.433 62.575 61.300 -0.264 0.000 1.327 386 I CB -0.733 37.040 38.000 -0.377 0.000 1.034 386 I HN 0.343 nan 8.210 nan 0.000 0.405 387 Q N 1.094 120.587 119.800 -0.512 0.000 2.248 387 Q HA -0.216 4.105 4.340 -0.033 0.000 0.208 387 Q C 1.414 177.266 176.000 -0.246 0.000 0.984 387 Q CA 1.463 56.983 55.803 -0.471 0.000 0.875 387 Q CB -0.546 27.794 28.738 -0.663 0.000 0.910 387 Q HN 0.675 nan 8.270 nan 0.000 0.433 388 E N -0.882 119.219 120.200 -0.165 0.000 2.444 388 E HA 0.275 4.605 4.350 -0.033 0.000 0.191 388 E C 0.619 177.163 176.600 -0.094 0.000 1.041 388 E CA 0.291 56.637 56.400 -0.090 0.000 0.883 388 E CB 0.396 30.090 29.700 -0.010 0.000 1.024 388 E HN 0.435 nan 8.360 nan 0.000 0.470 389 G N 1.030 109.761 108.800 -0.115 0.000 2.176 389 G HA2 -0.268 3.672 3.960 -0.033 0.000 0.232 389 G HA3 -0.268 3.672 3.960 -0.033 0.000 0.232 389 G C 0.424 175.274 174.900 -0.083 0.000 0.986 389 G CA -0.100 44.944 45.100 -0.094 0.000 0.643 389 G HN 0.183 nan 8.290 nan 0.000 0.522 390 V N 2.881 122.743 119.914 -0.086 0.000 2.485 390 V HA 0.267 4.367 4.120 -0.033 0.000 0.287 390 V C -0.663 175.403 176.094 -0.048 0.000 1.022 390 V CA -0.147 62.112 62.300 -0.068 0.000 1.067 390 V CB 1.049 32.834 31.823 -0.064 0.000 0.967 390 V HN 0.264 nan 8.190 nan 0.000 0.479 391 P HA 0.056 nan 4.420 nan 0.000 0.238 391 P C -0.260 177.017 177.300 -0.038 0.000 1.714 391 P CA -0.305 62.777 63.100 -0.029 0.000 0.908 391 P CB 0.026 31.716 31.700 -0.017 0.000 1.893 392 L N 1.366 122.588 121.223 -0.002 0.000 2.456 392 L HA 0.078 4.398 4.340 -0.033 0.000 0.277 392 L C 1.177 178.056 176.870 0.015 0.000 1.124 392 L CA 0.707 55.564 54.840 0.028 0.000 0.880 392 L CB 0.289 42.449 42.059 0.169 0.000 1.192 392 L HN -0.129 nan 8.230 nan 0.000 0.463 393 K N 4.025 124.184 120.400 -0.403 0.000 2.358 393 K HA 0.470 4.770 4.320 -0.033 0.000 0.197 393 K C 0.437 176.379 176.600 -1.096 0.000 1.025 393 K CA 0.451 56.351 56.287 -0.645 0.000 1.104 393 K CB 0.762 32.766 32.500 -0.827 0.000 0.855 393 K HN 0.758 nan 8.250 nan 0.000 0.531 394 G N 0.534 108.626 108.800 -1.180 0.000 2.368 394 G HA2 0.356 4.297 3.960 -0.033 0.000 0.293 394 G HA3 0.356 4.297 3.960 -0.033 0.000 0.293 394 G C -2.410 172.247 174.900 -0.404 0.000 1.467 394 G CA -0.710 43.667 45.100 -1.205 0.000 0.804 394 G HN 0.013 nan 8.290 nan 0.000 0.535 395 Y N 0.090 120.074 120.300 -0.526 0.000 2.390 395 Y HA 0.729 5.262 4.550 -0.028 0.000 0.324 395 Y C -2.189 173.708 175.900 -0.006 0.000 1.151 395 Y CA -1.921 56.179 58.100 0.001 0.000 1.053 395 Y CB 1.331 39.894 38.460 0.172 0.000 1.277 395 Y HN 0.513 nan 8.280 nan 0.000 0.432 396 F N 5.297 125.069 119.950 -0.296 0.000 2.482 396 F HA 0.650 5.160 4.527 -0.029 0.000 0.331 396 F C -0.464 175.157 175.800 -0.299 0.000 1.115 396 F CA -1.280 56.639 58.000 -0.136 0.000 0.955 396 F CB 1.840 40.787 39.000 -0.088 0.000 1.136 396 F HN 0.251 nan 8.300 nan 0.000 0.452 397 V N 2.966 122.898 119.914 0.030 0.000 2.498 397 V HA 0.069 4.170 4.120 -0.033 0.000 0.279 397 V C -0.496 175.677 176.094 0.132 0.000 1.048 397 V CA -0.787 61.502 62.300 -0.020 0.000 0.967 397 V CB 1.216 32.922 31.823 -0.195 0.000 0.988 397 V HN 0.750 nan 8.190 nan 0.000 0.473 398 W N 5.295 126.625 121.300 0.049 0.000 2.316 398 W HA 0.597 5.237 4.660 -0.033 0.000 0.308 398 W C -0.127 176.510 176.519 0.197 0.000 1.106 398 W CA -0.065 57.355 57.345 0.126 0.000 1.262 398 W CB 1.587 31.164 29.460 0.195 0.000 1.233 398 W HN 0.625 nan 8.180 nan 0.000 0.447 399 S N 4.431 119.998 115.700 -0.221 0.000 2.627 399 S HA 0.274 4.724 4.470 -0.033 0.000 0.283 399 S C 0.447 174.877 174.600 -0.283 0.000 1.127 399 S CA -0.710 57.085 58.200 -0.675 0.000 0.863 399 S CB 1.493 63.839 63.200 -1.423 0.000 1.121 399 S HN 0.525 nan 8.310 nan 0.000 0.479 400 L N 3.022 124.114 121.223 -0.219 0.000 1.997 400 L HA 0.149 4.470 4.340 -0.033 0.000 0.216 400 L C -0.014 176.788 176.870 -0.113 0.000 1.074 400 L CA 2.111 56.892 54.840 -0.099 0.000 0.763 400 L CB -0.570 41.463 42.059 -0.043 0.000 0.890 400 L HN 0.673 nan 8.230 nan 0.000 0.434 401 L N -0.443 120.684 121.223 -0.160 0.000 2.342 401 L HA 0.378 4.699 4.340 -0.033 0.000 0.271 401 L C -0.443 176.365 176.870 -0.103 0.000 1.008 401 L CA -1.234 53.541 54.840 -0.108 0.000 0.818 401 L CB 1.150 43.169 42.059 -0.067 0.000 1.296 401 L HN -0.140 nan 8.230 nan 0.000 0.427 402 D N 1.877 122.235 120.400 -0.070 0.000 2.488 402 D HA 0.203 4.823 4.640 -0.033 0.000 0.238 402 D C -0.432 175.944 176.300 0.127 0.000 1.138 402 D CA 0.633 54.630 54.000 -0.005 0.000 0.873 402 D CB 0.540 41.245 40.800 -0.159 0.000 1.183 402 D HN 0.669 nan 8.370 nan 0.000 0.458 403 N N -0.334 118.490 118.700 0.207 0.000 3.344 403 N HA 0.250 4.970 4.740 -0.033 0.000 0.296 403 N C -1.355 174.233 175.510 0.131 0.000 1.571 403 N CA -0.913 52.264 53.050 0.212 0.000 0.844 403 N CB 0.126 38.631 38.487 0.030 0.000 1.718 403 N HN 0.171 nan 8.380 nan 0.000 0.589 404 F N 0.991 120.790 119.950 -0.251 0.000 2.506 404 F HA 0.253 4.760 4.527 -0.033 0.000 0.369 404 F C 0.707 176.114 175.800 -0.654 0.000 1.114 404 F CA -0.338 57.212 58.000 -0.750 0.000 1.121 404 F CB 0.314 38.864 39.000 -0.751 0.000 1.104 404 F HN 0.651 nan 8.300 nan 0.000 0.564 405 E N 7.265 126.974 120.200 -0.817 0.000 2.392 405 E HA 0.169 4.499 4.350 -0.033 0.000 0.307 405 E C -0.146 176.044 176.600 -0.684 0.000 1.505 405 E CA -0.022 56.011 56.400 -0.611 0.000 1.716 405 E CB -0.560 29.054 29.700 -0.143 0.000 1.450 405 E HN 0.716 nan 8.360 nan 0.000 0.484 406 W N 0.677 121.341 121.300 -1.059 0.000 2.152 406 W HA -0.471 4.169 4.660 -0.033 0.000 0.285 406 W C 1.763 178.010 176.519 -0.454 0.000 1.275 406 W CA 0.885 57.709 57.345 -0.868 0.000 1.220 406 W CB -1.674 27.504 29.460 -0.471 0.000 0.889 406 W HN 0.308 nan 8.180 nan 0.000 0.529 407 A N 0.060 123.124 122.820 0.406 0.000 2.172 407 A HA -0.094 4.206 4.320 -0.033 0.000 0.216 407 A C 1.577 179.245 177.584 0.140 0.000 1.154 407 A CA 1.834 54.107 52.037 0.393 0.000 0.701 407 A CB -0.512 18.793 19.000 0.508 0.000 0.789 407 A HN 0.454 nan 8.150 nan 0.000 0.465 408 E N -0.701 119.509 120.200 0.016 0.000 2.442 408 E HA 0.226 4.556 4.350 -0.033 0.000 0.195 408 E C 1.474 177.988 176.600 -0.142 0.000 1.030 408 E CA 0.639 57.020 56.400 -0.032 0.000 0.869 408 E CB -0.294 29.399 29.700 -0.012 0.000 0.857 408 E HN 0.631 nan 8.360 nan 0.000 0.505 409 G N 1.217 109.791 108.800 -0.377 0.000 2.547 409 G HA2 -0.358 3.582 3.960 -0.033 0.000 0.271 409 G HA3 -0.358 3.582 3.960 -0.033 0.000 0.271 409 G C 0.425 174.993 174.900 -0.553 0.000 1.209 409 G CA 0.365 45.169 45.100 -0.493 0.000 0.959 409 G HN 0.285 nan 8.290 nan 0.000 0.563 410 Y N 1.625 121.897 120.300 -0.047 0.000 2.511 410 Y HA 0.270 4.800 4.550 -0.033 0.000 0.279 410 Y C 2.981 178.896 175.900 0.024 0.000 1.157 410 Y CA 1.328 59.391 58.100 -0.062 0.000 1.300 410 Y CB 0.094 38.395 38.460 -0.264 0.000 1.052 410 Y HN 0.633 nan 8.280 nan 0.000 0.529 411 S N -0.271 115.479 115.700 0.083 0.000 2.595 411 S HA -0.014 4.436 4.470 -0.033 0.000 0.235 411 S C 0.410 175.033 174.600 0.039 0.000 0.974 411 S CA 0.279 58.523 58.200 0.073 0.000 0.942 411 S CB -0.172 63.052 63.200 0.039 0.000 0.766 411 S HN 0.011 nan 8.310 nan 0.000 0.536 412 K N 1.520 121.941 120.400 0.036 0.000 2.507 412 K HA 0.408 4.709 4.320 -0.033 0.000 0.252 412 K C -1.206 175.435 176.600 0.068 0.000 0.943 412 K CA -0.254 56.031 56.287 -0.003 0.000 0.808 412 K CB 1.914 34.413 32.500 -0.001 0.000 1.142 412 K HN 0.222 nan 8.250 nan 0.000 0.426 413 R N 2.228 122.708 120.500 -0.033 0.000 2.310 413 R HA 0.375 4.695 4.340 -0.033 0.000 0.324 413 R C 0.182 176.439 176.300 -0.072 0.000 0.955 413 R CA -0.274 55.833 56.100 0.011 0.000 0.830 413 R CB 0.623 30.910 30.300 -0.022 0.000 1.154 413 R HN 0.497 nan 8.270 nan 0.000 0.458 414 F N 0.217 120.170 119.950 0.004 0.000 2.724 414 F HA 0.261 4.768 4.527 -0.033 0.000 0.306 414 F C 1.630 177.423 175.800 -0.012 0.000 1.100 414 F CA -0.230 57.796 58.000 0.042 0.000 1.255 414 F CB 0.750 39.899 39.000 0.248 0.000 1.072 414 F HN 0.643 nan 8.300 nan 0.000 0.589 415 G N 0.908 109.763 108.800 0.092 0.000 2.636 415 G HA2 0.255 4.195 3.960 -0.033 0.000 0.246 415 G HA3 0.255 4.195 3.960 -0.033 0.000 0.246 415 G C 1.046 175.958 174.900 0.019 0.000 1.216 415 G CA -0.170 44.931 45.100 0.001 0.000 0.854 415 G HN 0.376 nan 8.290 nan 0.000 0.572 416 I N -2.118 118.449 120.570 -0.005 0.000 3.462 416 I HA 0.260 4.410 4.170 -0.033 0.000 0.290 416 I C -0.050 176.051 176.117 -0.026 0.000 1.236 416 I CA -0.075 61.228 61.300 0.005 0.000 1.418 416 I CB 0.147 38.158 38.000 0.017 0.000 1.102 416 I HN 0.023 nan 8.210 nan 0.000 0.441 417 V N 2.046 121.941 119.914 -0.033 0.000 2.370 417 V HA 0.246 4.346 4.120 -0.033 0.000 0.279 417 V C -0.435 175.660 176.094 0.000 0.000 1.029 417 V CA -0.613 61.669 62.300 -0.030 0.000 0.870 417 V CB 0.746 32.540 31.823 -0.047 0.000 0.984 417 V HN 0.226 nan 8.190 nan 0.000 0.451 418 Y N 5.306 125.545 120.300 -0.101 0.000 2.326 418 Y HA 0.554 5.084 4.550 -0.033 0.000 0.333 418 Y C -0.156 175.650 175.900 -0.156 0.000 1.240 418 Y CA -0.099 57.931 58.100 -0.117 0.000 1.365 418 Y CB 1.300 39.694 38.460 -0.111 0.000 1.289 418 Y HN 0.386 nan 8.280 nan 0.000 0.548 419 V N 5.097 124.608 119.914 -0.671 0.000 2.623 419 V HA 0.178 4.279 4.120 -0.033 0.000 0.304 419 V C -1.348 174.237 176.094 -0.849 0.000 1.054 419 V CA -1.022 60.943 62.300 -0.557 0.000 0.882 419 V CB 1.707 33.211 31.823 -0.532 0.000 1.002 419 V HN 0.745 nan 8.190 nan 0.000 0.424 420 D N 2.839 123.050 120.400 -0.314 0.000 2.396 420 D HA 0.335 4.955 4.640 -0.033 0.000 0.225 420 D C 0.377 176.544 176.300 -0.222 0.000 1.121 420 D CA -0.165 53.729 54.000 -0.177 0.000 0.853 420 D CB 0.924 41.767 40.800 0.072 0.000 1.043 420 D HN 0.434 nan 8.370 nan 0.000 0.500 421 Y N 1.710 121.959 120.300 -0.086 0.000 2.293 421 Y HA -0.148 4.382 4.550 -0.032 0.000 0.291 421 Y C 2.605 178.447 175.900 -0.096 0.000 1.137 421 Y CA 1.054 59.073 58.100 -0.135 0.000 1.202 421 Y CB -0.623 37.701 38.460 -0.226 0.000 0.990 421 Y HN 0.444 nan 8.280 nan 0.000 0.537 422 S N -1.181 114.564 115.700 0.075 0.000 2.383 422 S HA -0.194 4.257 4.470 -0.033 0.000 0.229 422 S C 1.855 176.466 174.600 0.019 0.000 1.030 422 S CA 1.772 59.995 58.200 0.037 0.000 1.002 422 S CB -1.012 62.207 63.200 0.032 0.000 0.829 422 S HN 0.600 nan 8.310 nan 0.000 0.467 423 T N -3.585 110.976 114.554 0.010 0.000 2.969 423 T HA 0.226 4.557 4.350 -0.033 0.000 0.250 423 T C 0.460 175.157 174.700 -0.005 0.000 1.021 423 T CA 0.194 62.294 62.100 0.001 0.000 1.003 423 T CB -0.023 68.844 68.868 -0.002 0.000 1.040 423 T HN 0.148 nan 8.240 nan 0.000 0.492 424 Q N 0.390 120.185 119.800 -0.010 0.000 2.503 424 Q HA -0.124 4.197 4.340 -0.033 0.000 0.267 424 Q C -0.609 175.374 176.000 -0.029 0.000 1.030 424 Q CA 0.633 56.426 55.803 -0.016 0.000 1.041 424 Q CB -2.418 26.323 28.738 0.004 0.000 1.406 424 Q HN 0.559 nan 8.270 nan 0.000 0.524 425 K N 0.789 121.173 120.400 -0.026 0.000 2.379 425 K HA 0.282 4.583 4.320 -0.033 0.000 0.284 425 K C 0.283 176.878 176.600 -0.008 0.000 1.044 425 K CA -0.314 55.965 56.287 -0.015 0.000 0.974 425 K CB 0.508 33.007 32.500 -0.001 0.000 0.962 425 K HN 0.117 nan 8.250 nan 0.000 0.474 426 R N 2.109 122.601 120.500 -0.013 0.000 2.242 426 R HA 0.311 4.632 4.340 -0.033 0.000 0.334 426 R C -0.043 176.264 176.300 0.012 0.000 1.071 426 R CA -0.234 55.862 56.100 -0.006 0.000 0.922 426 R CB -0.171 30.114 30.300 -0.025 0.000 1.023 426 R HN 0.551 nan 8.270 nan 0.000 0.458 427 I N 3.654 124.257 120.570 0.055 0.000 2.361 427 I HA 0.127 4.278 4.170 -0.033 0.000 0.282 427 I C 0.211 176.330 176.117 0.003 0.000 1.075 427 I CA -0.922 60.389 61.300 0.018 0.000 1.205 427 I CB 1.295 39.267 38.000 -0.048 0.000 1.406 427 I HN 0.251 nan 8.210 nan 0.000 0.481 428 V N 7.415 127.300 119.914 -0.048 0.000 2.953 428 V HA -0.019 4.081 4.120 -0.033 0.000 0.304 428 V C 0.325 176.291 176.094 -0.214 0.000 1.138 428 V CA 0.579 62.779 62.300 -0.165 0.000 1.266 428 V CB 0.481 32.141 31.823 -0.271 0.000 0.923 428 V HN 0.668 nan 8.190 nan 0.000 0.505 429 K N 4.180 124.435 120.400 -0.241 0.000 2.185 429 K HA 0.400 4.701 4.320 -0.033 0.000 0.240 429 K C 0.520 177.036 176.600 -0.140 0.000 0.983 429 K CA -0.706 55.507 56.287 -0.123 0.000 0.873 429 K CB 1.048 33.536 32.500 -0.020 0.000 1.118 429 K HN 0.655 nan 8.250 nan 0.000 0.441 430 D N 0.663 121.126 120.400 0.105 0.000 2.104 430 D HA -0.190 4.430 4.640 -0.033 0.000 0.194 430 D C 1.827 178.281 176.300 0.257 0.000 0.994 430 D CA 1.989 56.174 54.000 0.309 0.000 0.830 430 D CB -0.396 40.569 40.800 0.275 0.000 0.959 430 D HN 0.589 nan 8.370 nan 0.000 0.452 431 S N -0.204 115.583 115.700 0.144 0.000 2.407 431 S HA -0.159 4.291 4.470 -0.033 0.000 0.235 431 S C 2.144 176.919 174.600 0.292 0.000 1.036 431 S CA 1.492 59.799 58.200 0.178 0.000 1.013 431 S CB -0.955 62.298 63.200 0.088 0.000 0.820 431 S HN 0.315 nan 8.310 nan 0.000 0.476 432 G N -0.937 107.924 108.800 0.103 0.000 2.623 432 G HA2 0.142 4.083 3.960 -0.033 0.000 0.214 432 G HA3 0.142 4.083 3.960 -0.033 0.000 0.214 432 G C 0.957 175.876 174.900 0.032 0.000 1.138 432 G CA 0.216 45.343 45.100 0.046 0.000 0.794 432 G HN 0.586 nan 8.290 nan 0.000 0.535 433 Y N -1.510 118.912 120.300 0.203 0.000 2.347 433 Y HA 0.143 4.673 4.550 -0.034 0.000 0.294 433 Y C 2.286 178.288 175.900 0.169 0.000 1.117 433 Y CA -0.342 57.845 58.100 0.145 0.000 1.184 433 Y CB -0.465 38.067 38.460 0.120 0.000 1.047 433 Y HN 0.369 nan 8.280 nan 0.000 0.546 434 W N -0.785 120.638 121.300 0.205 0.000 2.436 434 W HA -0.243 4.403 4.660 -0.023 0.000 0.284 434 W C 1.982 178.556 176.519 0.092 0.000 1.225 434 W CA 1.438 58.860 57.345 0.128 0.000 1.271 434 W CB -0.417 29.122 29.460 0.132 0.000 1.114 434 W HN 0.151 nan 8.180 nan 0.000 0.559 435 Y N 0.274 120.703 120.300 0.215 0.000 2.365 435 Y HA -0.006 4.527 4.550 -0.029 0.000 0.293 435 Y C 2.668 178.443 175.900 -0.208 0.000 1.119 435 Y CA 1.735 59.807 58.100 -0.047 0.000 1.203 435 Y CB -0.929 37.676 38.460 0.241 0.000 1.026 435 Y HN -0.099 nan 8.280 nan 0.000 0.549 436 S N 0.259 115.929 115.700 -0.051 0.000 2.387 436 S HA -0.258 4.192 4.470 -0.033 0.000 0.230 436 S C 1.719 176.157 174.600 -0.271 0.000 1.035 436 S CA 2.085 60.207 58.200 -0.131 0.000 1.014 436 S CB -0.543 62.681 63.200 0.040 0.000 0.836 436 S HN 0.732 nan 8.310 nan 0.000 0.466 437 N N -0.045 118.473 118.700 -0.303 0.000 2.106 437 N HA -0.079 4.642 4.740 -0.033 0.000 0.188 437 N C 1.743 176.924 175.510 -0.548 0.000 1.029 437 N CA 1.429 54.255 53.050 -0.373 0.000 0.848 437 N CB -0.240 38.023 38.487 -0.374 0.000 1.007 437 N HN 0.196 nan 8.380 nan 0.000 0.423 438 V N 1.405 120.834 119.914 -0.808 0.000 2.282 438 V HA -0.231 3.869 4.120 -0.033 0.000 0.249 438 V C 2.369 177.779 176.094 -1.140 0.000 1.057 438 V CA 1.495 63.188 62.300 -1.012 0.000 1.032 438 V CB -0.608 30.456 31.823 -1.265 0.000 0.645 438 V HN 0.147 nan 8.190 nan 0.000 0.447 439 V N 0.163 119.349 119.914 -1.212 0.000 2.255 439 V HA -0.294 3.806 4.120 -0.033 0.000 0.247 439 V C 2.968 178.744 176.094 -0.530 0.000 1.051 439 V CA 2.825 64.482 62.300 -1.072 0.000 1.018 439 V CB -1.241 30.169 31.823 -0.689 0.000 0.641 439 V HN 0.674 nan 8.190 nan 0.000 0.445 440 K N 0.284 120.452 120.400 -0.387 0.000 2.074 440 K HA -0.286 4.014 4.320 -0.033 0.000 0.209 440 K C 1.612 178.100 176.600 -0.187 0.000 1.048 440 K CA 2.373 58.527 56.287 -0.222 0.000 0.926 440 K CB -1.358 31.029 32.500 -0.188 0.000 0.713 440 K HN 0.792 nan 8.250 nan 0.000 0.444 441 N N 0.036 118.582 118.700 -0.256 0.000 2.398 441 N HA -0.054 4.667 4.740 -0.033 0.000 0.188 441 N C 0.116 175.572 175.510 -0.090 0.000 1.122 441 N CA 0.147 53.093 53.050 -0.172 0.000 0.866 441 N CB 0.175 38.533 38.487 -0.214 0.000 0.970 441 N HN 0.431 nan 8.380 nan 0.000 0.462 442 N N 0.854 119.500 118.700 -0.090 0.000 2.708 442 N HA -0.176 4.544 4.740 -0.033 0.000 0.251 442 N C -0.312 175.334 175.510 0.226 0.000 1.017 442 N CA 1.160 54.310 53.050 0.167 0.000 0.742 442 N CB -1.139 37.512 38.487 0.273 0.000 0.943 442 N HN 0.580 nan 8.380 nan 0.000 0.539 443 G N -2.276 106.490 108.800 -0.057 0.000 2.333 443 G HA2 0.347 4.288 3.960 -0.033 0.000 0.288 443 G HA3 0.347 4.288 3.960 -0.033 0.000 0.288 443 G C -1.372 173.432 174.900 -0.160 0.000 1.286 443 G CA -0.507 44.654 45.100 0.102 0.000 0.865 443 G HN 0.226 nan 8.290 nan 0.000 0.506 444 L N 0.000 121.177 121.223 -0.076 0.000 2.949 444 L HA 0.000 4.320 4.340 -0.033 0.000 0.249 444 L CA 0.000 54.745 54.840 -0.158 0.000 0.813 444 L CB 0.000 42.007 42.059 -0.086 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502