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 2j7f_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 NGYFEPASEX XXXIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPXXXAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.845 176.094 -0.415 0.000 1.182 3 V CA 0.000 62.164 62.300 -0.227 0.000 1.235 3 V CB 0.000 31.746 31.823 -0.129 0.000 1.184 4 K N 6.174 126.240 120.400 -0.557 0.000 2.478 4 K HA 0.493 4.816 4.320 0.006 0.000 0.236 4 K C -0.447 175.892 176.600 -0.434 0.000 1.021 4 K CA -0.565 55.036 56.287 -1.143 0.000 1.010 4 K CB 1.585 33.071 32.500 -1.690 0.000 1.331 4 K HN 0.522 nan 8.250 nan 0.000 0.470 5 K N 1.994 122.379 120.400 -0.025 0.000 2.174 5 K HA 0.299 4.622 4.320 0.006 0.000 0.275 5 K C -0.393 176.436 176.600 0.382 0.000 1.015 5 K CA -0.339 56.081 56.287 0.222 0.000 0.933 5 K CB 0.623 33.219 32.500 0.160 0.000 1.025 5 K HN 0.165 nan 8.250 nan 0.000 0.463 6 F N 2.331 122.397 119.950 0.194 0.000 2.411 6 F HA 0.320 4.851 4.527 0.006 0.000 0.324 6 F C -1.515 174.320 175.800 0.057 0.000 1.086 6 F CA -2.130 55.896 58.000 0.044 0.000 1.028 6 F CB 0.127 38.932 39.000 -0.325 0.000 1.284 6 F HN 0.401 nan 8.300 nan 0.000 0.501 7 P HA -0.039 nan 4.420 nan 0.000 0.270 7 P C -0.920 176.510 177.300 0.216 0.000 1.221 7 P CA -0.106 63.088 63.100 0.156 0.000 0.788 7 P CB 0.402 32.189 31.700 0.145 0.000 0.904 8 E N 0.493 120.785 120.200 0.153 0.000 2.344 8 E HA 0.359 4.712 4.350 0.006 0.000 0.270 8 E C 1.220 177.913 176.600 0.156 0.000 1.021 8 E CA 1.261 57.750 56.400 0.148 0.000 0.887 8 E CB -0.544 29.217 29.700 0.101 0.000 0.997 8 E HN 0.649 nan 8.360 nan 0.000 0.429 9 G N 3.819 112.718 108.800 0.166 0.000 2.176 9 G HA2 -0.319 3.644 3.960 0.006 0.000 0.253 9 G HA3 -0.319 3.644 3.960 0.006 0.000 0.253 9 G C 0.194 175.174 174.900 0.133 0.000 0.979 9 G CA -0.047 45.135 45.100 0.135 0.000 0.641 9 G HN 0.544 nan 8.290 nan 0.000 0.530 10 F N 0.561 120.528 119.950 0.029 0.000 2.629 10 F HA 0.452 4.983 4.527 0.006 0.000 0.369 10 F C 0.593 176.273 175.800 -0.200 0.000 1.125 10 F CA -0.170 57.772 58.000 -0.097 0.000 1.330 10 F CB 0.467 39.404 39.000 -0.105 0.000 1.071 10 F HN 0.108 nan 8.300 nan 0.000 0.595 11 L N 7.151 127.815 121.223 -0.932 0.000 2.280 11 L HA 0.335 4.678 4.340 0.006 0.000 0.287 11 L C -1.656 174.729 176.870 -0.809 0.000 1.023 11 L CA -0.304 54.170 54.840 -0.610 0.000 0.819 11 L CB 0.527 42.342 42.059 -0.406 0.000 1.212 11 L HN 0.555 nan 8.230 nan 0.000 0.420 12 W N 4.448 125.596 121.300 -0.254 0.000 2.376 12 W HA 0.716 5.379 4.660 0.005 0.000 0.312 12 W C 0.523 176.896 176.519 -0.243 0.000 1.060 12 W CA -0.474 56.778 57.345 -0.156 0.000 1.221 12 W CB 1.869 31.252 29.460 -0.128 0.000 1.281 12 W HN 0.688 nan 8.180 nan 0.000 0.456 13 G N 1.199 109.913 108.800 -0.143 0.000 2.605 13 G HA2 0.731 4.694 3.960 0.006 0.000 0.296 13 G HA3 0.731 4.694 3.960 0.006 0.000 0.296 13 G C -1.238 173.777 174.900 0.192 0.000 1.304 13 G CA -0.953 43.953 45.100 -0.324 0.000 0.941 13 G HN 0.580 nan 8.290 nan 0.000 0.475 14 V N -2.448 117.674 119.914 0.347 0.000 2.960 14 V HA 0.969 5.093 4.120 0.006 0.000 0.315 14 V C 0.060 176.425 176.094 0.452 0.000 1.087 14 V CA -0.904 61.593 62.300 0.329 0.000 0.982 14 V CB 1.350 33.295 31.823 0.203 0.000 1.039 14 V HN 1.597 nan 8.190 nan 0.000 0.437 15 A N 2.197 125.166 122.820 0.248 0.000 2.386 15 A HA 1.016 5.339 4.320 0.006 0.000 0.311 15 A C -0.046 177.420 177.584 -0.196 0.000 1.068 15 A CA 0.008 52.138 52.037 0.155 0.000 0.743 15 A CB 1.847 21.034 19.000 0.311 0.000 1.258 15 A HN 1.778 nan 8.150 nan 0.000 0.429 16 T N -1.789 112.677 114.554 -0.148 0.000 2.778 16 T HA 0.889 5.243 4.350 0.006 0.000 0.293 16 T C -0.407 174.244 174.700 -0.082 0.000 1.144 16 T CA -0.184 61.700 62.100 -0.361 0.000 1.010 16 T CB 1.553 70.312 68.868 -0.180 0.000 1.325 16 T HN 2.105 nan 8.240 nan 0.000 0.515 17 A N 0.475 123.232 122.820 -0.105 0.000 2.435 17 A HA 0.731 5.054 4.320 0.006 0.000 0.304 17 A C 1.184 178.746 177.584 -0.036 0.000 1.064 17 A CA -0.136 51.765 52.037 -0.225 0.000 0.727 17 A CB 1.436 20.026 19.000 -0.683 0.000 1.284 17 A HN 1.407 nan 8.150 nan 0.000 0.415 18 S N 1.184 116.948 115.700 0.107 0.000 2.359 18 S HA -0.289 4.184 4.470 0.006 0.000 0.222 18 S C 1.705 176.424 174.600 0.199 0.000 1.038 18 S CA 2.147 60.500 58.200 0.256 0.000 1.051 18 S CB -0.945 62.493 63.200 0.397 0.000 0.944 18 S HN 0.950 nan 8.310 nan 0.000 0.433 19 Y N 2.714 123.070 120.300 0.093 0.000 2.333 19 Y HA -0.067 4.486 4.550 0.006 0.000 0.290 19 Y C 2.675 178.496 175.900 -0.132 0.000 1.144 19 Y CA 1.669 59.784 58.100 0.025 0.000 1.228 19 Y CB -0.471 38.056 38.460 0.113 0.000 0.985 19 Y HN 0.388 nan 8.280 nan 0.000 0.542 20 Q N -0.474 119.211 119.800 -0.190 0.000 2.224 20 Q HA -0.098 4.246 4.340 0.006 0.000 0.203 20 Q C 1.907 177.836 176.000 -0.117 0.000 0.970 20 Q CA 1.894 57.537 55.803 -0.268 0.000 0.865 20 Q CB -0.020 28.511 28.738 -0.344 0.000 0.922 20 Q HN 0.774 nan 8.270 nan 0.000 0.445 21 I N -4.518 116.007 120.570 -0.075 0.000 4.433 21 I HA 0.148 4.322 4.170 0.006 0.000 0.322 21 I C 1.544 177.717 176.117 0.093 0.000 1.284 21 I CA 0.011 61.313 61.300 0.004 0.000 1.269 21 I CB 0.213 38.173 38.000 -0.066 0.000 1.219 21 I HN -0.139 nan 8.210 nan 0.000 0.436 22 E N 2.413 122.669 120.200 0.094 0.000 2.076 22 E HA 0.186 4.539 4.350 0.006 0.000 0.190 22 E C 1.402 178.060 176.600 0.098 0.000 0.979 22 E CA 0.774 57.306 56.400 0.221 0.000 0.807 22 E CB -0.160 29.690 29.700 0.249 0.000 0.761 22 E HN 0.619 nan 8.360 nan 0.000 0.454 23 G N 0.955 109.713 108.800 -0.071 0.000 2.740 23 G HA2 -0.341 3.622 3.960 0.006 0.000 0.250 23 G HA3 -0.341 3.622 3.960 0.006 0.000 0.250 23 G C 0.103 174.908 174.900 -0.159 0.000 1.358 23 G CA -0.066 44.962 45.100 -0.121 0.000 0.897 23 G HN 0.306 nan 8.290 nan 0.000 0.567 24 S N -0.439 115.165 115.700 -0.160 0.000 3.524 24 S HA -0.164 4.310 4.470 0.006 0.000 0.377 24 S C -0.433 173.949 174.600 -0.363 0.000 0.949 24 S CA 1.343 59.374 58.200 -0.281 0.000 1.264 24 S CB -0.809 62.154 63.200 -0.396 0.000 0.918 24 S HN 1.011 nan 8.310 nan 0.000 0.517 25 P HA -0.010 nan 4.420 nan 0.000 0.221 25 P C 0.968 178.175 177.300 -0.155 0.000 1.150 25 P CA 0.847 63.896 63.100 -0.086 0.000 0.800 25 P CB 0.078 31.854 31.700 0.126 0.000 0.787 26 L N -1.453 119.656 121.223 -0.190 0.000 2.640 26 L HA 0.310 4.654 4.340 0.006 0.000 0.230 26 L C 1.214 177.984 176.870 -0.166 0.000 1.123 26 L CA -0.510 54.219 54.840 -0.185 0.000 0.900 26 L CB -0.266 41.674 42.059 -0.198 0.000 1.146 26 L HN -0.169 nan 8.230 nan 0.000 0.484 27 A N 0.153 122.828 122.820 -0.242 0.000 2.498 27 A HA 0.126 4.450 4.320 0.006 0.000 0.239 27 A C 0.512 178.016 177.584 -0.133 0.000 1.068 27 A CA 0.100 52.013 52.037 -0.206 0.000 0.766 27 A CB 0.009 18.808 19.000 -0.334 0.000 1.003 27 A HN 0.513 nan 8.150 nan 0.000 0.497 28 D N 0.526 120.909 120.400 -0.029 0.000 2.907 28 D HA -0.184 4.459 4.640 0.006 0.000 0.226 28 D C 0.926 177.245 176.300 0.032 0.000 1.141 28 D CA 2.213 56.233 54.000 0.034 0.000 0.779 28 D CB -1.493 39.374 40.800 0.111 0.000 1.095 28 D HN 2.008 nan 8.370 nan 0.000 0.430 29 G N -1.046 107.757 108.800 0.004 0.000 2.159 29 G HA2 -0.139 3.825 3.960 0.006 0.000 0.256 29 G HA3 -0.139 3.825 3.960 0.006 0.000 0.256 29 G C 0.534 175.440 174.900 0.011 0.000 0.977 29 G CA 0.697 45.804 45.100 0.011 0.000 0.652 29 G HN 1.285 nan 8.290 nan 0.000 0.531 30 A N 0.421 123.239 122.820 -0.004 0.000 2.511 30 A HA 0.617 4.940 4.320 0.006 0.000 0.242 30 A C 1.276 178.848 177.584 -0.020 0.000 1.069 30 A CA 1.059 53.101 52.037 0.008 0.000 0.763 30 A CB 0.305 19.294 19.000 -0.018 0.000 1.001 30 A HN 1.810 nan 8.150 nan 0.000 0.498 31 G N 1.550 110.352 108.800 0.003 0.000 2.539 31 G HA2 0.457 4.420 3.960 0.006 0.000 0.258 31 G HA3 0.457 4.420 3.960 0.006 0.000 0.258 31 G C 0.326 175.202 174.900 -0.041 0.000 1.202 31 G CA -0.799 44.289 45.100 -0.021 0.000 0.851 31 G HN 0.763 nan 8.290 nan 0.000 0.556 32 M N 0.883 120.440 119.600 -0.073 0.000 2.252 32 M HA 0.165 4.648 4.480 0.006 0.000 0.333 32 M C 0.989 177.313 176.300 0.041 0.000 1.111 32 M CA 0.146 55.376 55.300 -0.118 0.000 1.140 32 M CB 0.859 33.349 32.600 -0.183 0.000 1.538 32 M HN 0.645 nan 8.290 nan 0.000 0.448 33 S N 2.077 117.837 115.700 0.100 0.000 2.718 33 S HA 0.467 4.940 4.470 0.006 0.000 0.300 33 S C 0.886 175.608 174.600 0.204 0.000 1.117 33 S CA -1.018 57.286 58.200 0.174 0.000 1.002 33 S CB 0.890 64.222 63.200 0.219 0.000 1.092 33 S HN 0.797 nan 8.310 nan 0.000 0.542 34 I N -2.677 118.018 120.570 0.207 0.000 2.567 34 I HA 0.069 4.242 4.170 0.006 0.000 0.257 34 I C 1.496 177.608 176.117 -0.009 0.000 1.184 34 I CA 0.828 62.213 61.300 0.142 0.000 1.451 34 I CB -0.329 37.706 38.000 0.058 0.000 1.089 34 I HN 0.634 nan 8.210 nan 0.000 0.441 35 W N 0.919 122.202 121.300 -0.030 0.000 2.523 35 W HA -0.016 4.648 4.660 0.006 0.000 0.278 35 W C 2.664 179.118 176.519 -0.108 0.000 1.236 35 W CA 1.341 58.580 57.345 -0.176 0.000 1.306 35 W CB -0.332 28.757 29.460 -0.618 0.000 1.101 35 W HN 0.251 nan 8.180 nan 0.000 0.577 36 H N 0.119 119.238 119.070 0.081 0.000 2.265 36 H HA -0.230 4.329 4.556 0.006 0.000 0.295 36 H C 2.389 177.858 175.328 0.234 0.000 1.084 36 H CA 3.342 59.559 56.048 0.282 0.000 1.261 36 H CB -0.393 29.475 29.762 0.177 0.000 1.360 36 H HN 0.002 nan 8.280 nan 0.000 0.487 37 T N -2.244 112.374 114.554 0.106 0.000 2.857 37 T HA -0.175 4.179 4.350 0.006 0.000 0.266 37 T C 2.010 176.722 174.700 0.020 0.000 1.048 37 T CA 1.137 63.202 62.100 -0.058 0.000 1.139 37 T CB -0.791 67.874 68.868 -0.338 0.000 0.874 37 T HN 0.340 nan 8.240 nan 0.000 0.455 38 F N 3.187 123.072 119.950 -0.109 0.000 2.113 38 F HA -0.030 4.501 4.527 0.005 0.000 0.297 38 F C 2.650 178.413 175.800 -0.061 0.000 1.103 38 F CA 1.589 59.485 58.000 -0.173 0.000 1.248 38 F CB -0.345 38.371 39.000 -0.472 0.000 0.999 38 F HN 0.314 nan 8.300 nan 0.000 0.475 39 S N -1.641 114.141 115.700 0.136 0.000 2.461 39 S HA -0.139 4.334 4.470 0.006 0.000 0.228 39 S C 1.661 176.181 174.600 -0.133 0.000 1.005 39 S CA 0.809 59.072 58.200 0.105 0.000 0.942 39 S CB -0.912 62.519 63.200 0.384 0.000 0.776 39 S HN 0.523 nan 8.310 nan 0.000 0.514 40 H N 1.322 120.318 119.070 -0.124 0.000 2.533 40 H HA 0.228 4.787 4.556 0.005 0.000 0.271 40 H C -0.231 175.007 175.328 -0.151 0.000 1.000 40 H CA 0.505 56.452 56.048 -0.168 0.000 1.149 40 H CB 0.034 29.626 29.762 -0.285 0.000 1.375 40 H HN 0.367 nan 8.280 nan 0.000 0.582 41 T N 3.720 118.212 114.554 -0.104 0.000 2.744 41 T HA 0.220 4.574 4.350 0.006 0.000 0.291 41 T C -2.341 172.260 174.700 -0.165 0.000 0.957 41 T CA -1.446 60.569 62.100 -0.142 0.000 1.002 41 T CB 1.811 70.550 68.868 -0.215 0.000 0.919 41 T HN 0.090 nan 8.240 nan 0.000 0.468 42 P HA 0.317 nan 4.420 nan 0.000 0.268 42 P C 1.085 178.325 177.300 -0.100 0.000 1.205 42 P CA 0.518 63.568 63.100 -0.085 0.000 0.771 42 P CB 0.511 32.181 31.700 -0.049 0.000 0.858 43 G N 2.409 111.160 108.800 -0.082 0.000 2.234 43 G HA2 -0.269 3.694 3.960 0.006 0.000 0.235 43 G HA3 -0.269 3.694 3.960 0.006 0.000 0.235 43 G C 1.207 176.048 174.900 -0.097 0.000 0.997 43 G CA 0.095 45.153 45.100 -0.071 0.000 0.623 43 G HN 0.473 nan 8.290 nan 0.000 0.514 44 N N -0.109 118.472 118.700 -0.198 0.000 2.220 44 N HA 0.184 4.927 4.740 0.006 0.000 0.182 44 N C 0.894 176.381 175.510 -0.038 0.000 1.023 44 N CA 1.484 54.348 53.050 -0.311 0.000 0.856 44 N CB 0.152 38.049 38.487 -0.983 0.000 0.997 44 N HN 0.425 nan 8.380 nan 0.000 0.429 45 V N 1.299 121.228 119.914 0.026 0.000 2.628 45 V HA 0.223 4.346 4.120 0.006 0.000 0.306 45 V C 0.442 176.599 176.094 0.106 0.000 1.045 45 V CA -1.186 61.220 62.300 0.176 0.000 0.905 45 V CB 2.415 34.438 31.823 0.334 0.000 0.997 45 V HN 0.008 nan 8.190 nan 0.000 0.436 46 K N 3.125 123.585 120.400 0.100 0.000 2.524 46 K HA -0.010 4.313 4.320 0.006 0.000 0.279 46 K C 0.685 177.325 176.600 0.066 0.000 0.993 46 K CA 0.475 56.801 56.287 0.065 0.000 1.030 46 K CB 0.035 32.563 32.500 0.047 0.000 0.891 46 K HN 0.833 nan 8.250 nan 0.000 0.488 47 N N 1.737 120.468 118.700 0.051 0.000 2.732 47 N HA -0.222 4.521 4.740 0.006 0.000 0.250 47 N C 0.519 176.058 175.510 0.049 0.000 1.097 47 N CA 1.306 54.386 53.050 0.051 0.000 0.812 47 N CB -1.669 36.856 38.487 0.064 0.000 1.148 47 N HN 0.992 nan 8.380 nan 0.000 0.572 48 G N -0.268 108.558 108.800 0.042 0.000 2.225 48 G HA2 -0.318 3.645 3.960 0.006 0.000 0.267 48 G HA3 -0.318 3.645 3.960 0.006 0.000 0.267 48 G C -0.223 174.700 174.900 0.038 0.000 1.024 48 G CA 0.599 45.712 45.100 0.021 0.000 0.784 48 G HN 0.556 nan 8.290 nan 0.000 0.507 49 D N 0.336 120.807 120.400 0.118 0.000 2.357 49 D HA 0.549 5.193 4.640 0.006 0.000 0.242 49 D C 1.093 177.484 176.300 0.152 0.000 1.153 49 D CA 1.211 55.325 54.000 0.190 0.000 0.918 49 D CB 1.254 42.224 40.800 0.284 0.000 1.181 49 D HN 0.615 nan 8.370 nan 0.000 0.435 50 T N -3.646 110.900 114.554 -0.014 0.000 2.841 50 T HA 0.571 4.925 4.350 0.006 0.000 0.296 50 T C 0.600 174.939 174.700 -0.602 0.000 1.166 50 T CA -0.972 60.931 62.100 -0.327 0.000 1.007 50 T CB 1.471 70.096 68.868 -0.405 0.000 1.253 50 T HN 0.208 nan 8.240 nan 0.000 0.511 51 G N -0.055 108.237 108.800 -0.847 0.000 3.440 51 G HA2 0.233 4.196 3.960 0.006 0.000 0.263 51 G HA3 0.233 4.196 3.960 0.006 0.000 0.263 51 G C 0.388 175.004 174.900 -0.473 0.000 1.236 51 G CA -0.271 44.237 45.100 -0.987 0.000 0.927 51 G HN 0.727 nan 8.290 nan 0.000 0.530 52 D N 0.143 120.438 120.400 -0.176 0.000 2.123 52 D HA -0.107 4.536 4.640 0.006 0.000 0.196 52 D C 2.431 178.684 176.300 -0.078 0.000 0.992 52 D CA 0.978 54.962 54.000 -0.026 0.000 0.833 52 D CB 0.348 41.180 40.800 0.054 0.000 0.954 52 D HN 0.282 nan 8.370 nan 0.000 0.455 53 V N -0.431 119.419 119.914 -0.108 0.000 2.721 53 V HA 0.354 4.477 4.120 0.006 0.000 0.236 53 V C 1.420 177.451 176.094 -0.106 0.000 1.116 53 V CA 0.625 62.865 62.300 -0.100 0.000 1.148 53 V CB -0.440 31.314 31.823 -0.115 0.000 0.886 53 V HN 0.323 nan 8.190 nan 0.000 0.490 54 A N 0.253 122.986 122.820 -0.145 0.000 5.391 54 A HA -0.375 3.948 4.320 0.006 0.000 0.315 54 A C 1.359 178.932 177.584 -0.018 0.000 1.874 54 A CA 1.885 53.895 52.037 -0.045 0.000 0.714 54 A CB -2.036 16.953 19.000 -0.018 0.000 1.335 54 A HN 0.773 nan 8.150 nan 0.000 0.382 55 C N -0.073 119.287 119.300 0.101 0.000 2.693 55 C HA 0.480 4.944 4.460 0.006 0.000 0.286 55 C C 1.015 176.081 174.990 0.127 0.000 1.277 55 C CA 0.910 60.014 59.018 0.143 0.000 1.705 55 C CB -1.143 26.688 27.740 0.153 0.000 1.879 55 C HN 1.105 nan 8.230 nan 0.000 0.607 56 D N 0.648 121.110 120.400 0.103 0.000 2.860 56 D HA -0.292 4.351 4.640 0.006 0.000 0.229 56 D C 0.714 177.126 176.300 0.185 0.000 1.169 56 D CA 1.169 55.239 54.000 0.116 0.000 0.737 56 D CB -1.590 39.250 40.800 0.066 0.000 1.080 56 D HN 0.765 nan 8.370 nan 0.000 0.424 57 H N -1.535 117.627 119.070 0.152 0.000 2.492 57 H HA -0.181 4.378 4.556 0.006 0.000 0.296 57 H C 1.673 177.235 175.328 0.390 0.000 1.095 57 H CA 2.085 58.273 56.048 0.233 0.000 1.281 57 H CB -0.208 29.690 29.762 0.226 0.000 1.374 57 H HN 0.495 nan 8.280 nan 0.000 0.545 58 Y N 0.469 120.892 120.300 0.205 0.000 2.274 58 Y HA -0.190 4.365 4.550 0.007 0.000 0.290 58 Y C 1.625 177.641 175.900 0.194 0.000 1.145 58 Y CA 1.813 59.923 58.100 0.017 0.000 1.203 58 Y CB -0.022 38.300 38.460 -0.230 0.000 0.984 58 Y HN 0.355 nan 8.280 nan 0.000 0.533 59 N N -0.458 118.348 118.700 0.177 0.000 2.414 59 N HA 0.057 4.800 4.740 0.006 0.000 0.177 59 N C 0.634 176.125 175.510 -0.031 0.000 1.062 59 N CA 0.515 53.616 53.050 0.086 0.000 0.890 59 N CB 0.084 38.610 38.487 0.065 0.000 1.070 59 N HN 0.350 nan 8.380 nan 0.000 0.454 60 R N 1.177 121.644 120.500 -0.055 0.000 2.609 60 R HA 0.154 4.497 4.340 0.006 0.000 0.326 60 R C 1.332 177.445 176.300 -0.312 0.000 1.090 60 R CA -0.350 55.629 56.100 -0.201 0.000 1.072 60 R CB -0.140 30.105 30.300 -0.091 0.000 1.330 60 R HN 0.346 nan 8.270 nan 0.000 0.572 61 W N 0.747 121.793 121.300 -0.423 0.000 2.363 61 W HA -0.158 4.504 4.660 0.003 0.000 0.296 61 W C 1.564 177.889 176.519 -0.324 0.000 1.212 61 W CA 1.361 58.306 57.345 -0.668 0.000 1.260 61 W CB -0.934 28.101 29.460 -0.709 0.000 1.131 61 W HN 0.085 nan 8.180 nan 0.000 0.530 62 K N 1.772 121.594 120.400 -0.963 0.000 2.009 62 K HA -0.259 4.064 4.320 0.006 0.000 0.210 62 K C 1.932 178.310 176.600 -0.370 0.000 1.049 62 K CA 2.152 57.989 56.287 -0.751 0.000 0.929 62 K CB -1.505 30.369 32.500 -1.044 0.000 0.714 62 K HN 0.484 nan 8.250 nan 0.000 0.440 63 E N 0.603 120.594 120.200 -0.348 0.000 2.049 63 E HA -0.279 4.074 4.350 0.006 0.000 0.198 63 E C 1.712 178.228 176.600 -0.141 0.000 1.007 63 E CA 1.791 58.067 56.400 -0.206 0.000 0.809 63 E CB -0.215 29.380 29.700 -0.175 0.000 0.749 63 E HN 0.583 nan 8.360 nan 0.000 0.450 64 D N 0.390 120.722 120.400 -0.112 0.000 2.123 64 D HA -0.178 4.465 4.640 0.006 0.000 0.196 64 D C 2.103 178.338 176.300 -0.109 0.000 0.992 64 D CA 1.187 55.156 54.000 -0.051 0.000 0.833 64 D CB -0.292 40.572 40.800 0.106 0.000 0.954 64 D HN 0.354 nan 8.370 nan 0.000 0.455 65 I N 0.998 121.498 120.570 -0.116 0.000 2.226 65 I HA -0.225 3.948 4.170 0.006 0.000 0.245 65 I C 2.133 178.181 176.117 -0.114 0.000 1.100 65 I CA 1.101 62.312 61.300 -0.148 0.000 1.374 65 I CB -0.228 37.725 38.000 -0.078 0.000 1.057 65 I HN -0.042 nan 8.210 nan 0.000 0.413 66 E N 0.710 120.848 120.200 -0.104 0.000 2.265 66 E HA -0.171 4.182 4.350 0.006 0.000 0.196 66 E C 2.152 178.711 176.600 -0.068 0.000 0.996 66 E CA 0.976 57.326 56.400 -0.083 0.000 0.832 66 E CB -0.028 29.616 29.700 -0.094 0.000 0.756 66 E HN 0.556 nan 8.360 nan 0.000 0.491 67 I N 0.547 121.071 120.570 -0.077 0.000 2.500 67 I HA -0.179 3.995 4.170 0.006 0.000 0.252 67 I C 2.056 178.139 176.117 -0.056 0.000 1.142 67 I CA 0.744 62.007 61.300 -0.062 0.000 1.451 67 I CB -0.127 37.834 38.000 -0.065 0.000 1.093 67 I HN 0.114 nan 8.210 nan 0.000 0.430 68 I N 0.605 121.128 120.570 -0.078 0.000 2.353 68 I HA -0.223 3.950 4.170 0.006 0.000 0.248 68 I C 2.585 178.688 176.117 -0.024 0.000 1.119 68 I CA 1.175 62.442 61.300 -0.054 0.000 1.417 68 I CB -0.449 37.484 38.000 -0.111 0.000 1.078 68 I HN 0.260 nan 8.210 nan 0.000 0.421 69 E N 2.249 122.428 120.200 -0.034 0.000 2.031 69 E HA -0.284 4.070 4.350 0.006 0.000 0.193 69 E C 2.508 179.100 176.600 -0.013 0.000 0.994 69 E CA 2.111 58.500 56.400 -0.019 0.000 0.800 69 E CB -0.047 29.638 29.700 -0.025 0.000 0.752 69 E HN 0.385 nan 8.360 nan 0.000 0.447 70 K N 1.024 121.415 120.400 -0.015 0.000 2.160 70 K HA -0.119 4.204 4.320 0.006 0.000 0.206 70 K C 2.006 178.612 176.600 0.010 0.000 1.047 70 K CA 1.799 58.086 56.287 -0.000 0.000 0.930 70 K CB -0.931 31.571 32.500 0.004 0.000 0.720 70 K HN 0.268 nan 8.250 nan 0.000 0.450 71 L N -1.196 120.028 121.223 0.002 0.000 2.592 71 L HA 0.244 4.587 4.340 0.006 0.000 0.227 71 L C 1.891 178.746 176.870 -0.026 0.000 1.127 71 L CA 0.419 55.261 54.840 0.002 0.000 0.884 71 L CB 0.002 42.070 42.059 0.015 0.000 1.065 71 L HN 0.573 nan 8.230 nan 0.000 0.457 72 G N 0.514 109.303 108.800 -0.019 0.000 2.168 72 G HA2 -0.285 3.679 3.960 0.006 0.000 0.263 72 G HA3 -0.285 3.679 3.960 0.006 0.000 0.263 72 G C 0.451 175.337 174.900 -0.024 0.000 0.977 72 G CA 0.270 45.352 45.100 -0.030 0.000 0.659 72 G HN 0.143 nan 8.290 nan 0.000 0.533 73 V N 0.165 120.082 119.914 0.005 0.000 2.694 73 V HA 0.381 4.504 4.120 0.006 0.000 0.306 73 V C 1.792 177.934 176.094 0.080 0.000 1.054 73 V CA 2.090 64.428 62.300 0.062 0.000 1.161 73 V CB 0.810 32.739 31.823 0.176 0.000 0.916 73 V HN 0.796 nan 8.190 nan 0.000 0.490 74 K N 2.967 123.425 120.400 0.097 0.000 2.334 74 K HA 0.687 5.011 4.320 0.006 0.000 0.195 74 K C 0.676 177.341 176.600 0.108 0.000 1.045 74 K CA 0.885 57.227 56.287 0.092 0.000 1.004 74 K CB 0.382 32.941 32.500 0.098 0.000 0.837 74 K HN 1.076 nan 8.250 nan 0.000 0.510 75 A N -0.144 122.731 122.820 0.092 0.000 2.386 75 A HA 0.687 5.010 4.320 0.006 0.000 0.311 75 A C -1.649 176.165 177.584 0.383 0.000 1.068 75 A CA -0.622 51.523 52.037 0.180 0.000 0.743 75 A CB 0.979 19.943 19.000 -0.060 0.000 1.258 75 A HN 0.452 nan 8.150 nan 0.000 0.429 76 Y N 1.836 122.345 120.300 0.349 0.000 2.326 76 Y HA 0.534 5.087 4.550 0.005 0.000 0.331 76 Y C 0.070 176.248 175.900 0.463 0.000 0.962 76 Y CA -1.033 57.287 58.100 0.368 0.000 1.167 76 Y CB 1.158 39.760 38.460 0.237 0.000 1.148 76 Y HN 0.736 nan 8.280 nan 0.000 0.463 77 R N 7.582 128.177 120.500 0.159 0.000 2.198 77 R HA 0.486 4.829 4.340 0.006 0.000 0.339 77 R C -1.716 174.359 176.300 -0.374 0.000 1.020 77 R CA -0.257 55.717 56.100 -0.211 0.000 0.864 77 R CB 0.091 30.091 30.300 -0.499 0.000 1.105 77 R HN 0.573 nan 8.270 nan 0.000 0.463 78 F N 0.877 120.471 119.950 -0.592 0.000 2.626 78 F HA 0.613 5.143 4.527 0.006 0.000 0.311 78 F C -1.098 174.562 175.800 -0.235 0.000 1.088 78 F CA -1.144 56.546 58.000 -0.517 0.000 0.949 78 F CB 1.407 39.951 39.000 -0.761 0.000 1.322 78 F HN 0.362 nan 8.300 nan 0.000 0.461 79 S N 1.695 117.353 115.700 -0.071 0.000 2.578 79 S HA 0.792 5.265 4.470 0.006 0.000 0.301 79 S C -0.871 173.750 174.600 0.034 0.000 1.091 79 S CA -0.750 57.407 58.200 -0.072 0.000 1.032 79 S CB 1.476 64.720 63.200 0.073 0.000 1.064 79 S HN 0.735 nan 8.310 nan 0.000 0.508 80 I N 2.138 122.680 120.570 -0.047 0.000 2.385 80 I HA 0.292 4.465 4.170 0.006 0.000 0.294 80 I C 0.443 176.700 176.117 0.233 0.000 0.988 80 I CA -0.487 60.725 61.300 -0.146 0.000 1.265 80 I CB 1.889 39.726 38.000 -0.270 0.000 1.388 80 I HN 0.767 nan 8.210 nan 0.000 0.480 81 S N 6.546 122.453 115.700 0.345 0.000 2.416 81 S HA 0.010 4.483 4.470 0.006 0.000 0.302 81 S C 0.883 175.757 174.600 0.457 0.000 1.120 81 S CA -0.492 57.981 58.200 0.455 0.000 1.067 81 S CB 0.097 63.597 63.200 0.501 0.000 1.057 81 S HN 0.706 nan 8.310 nan 0.000 0.518 82 W N 7.482 128.884 121.300 0.170 0.000 2.302 82 W HA -0.080 4.584 4.660 0.006 0.000 0.320 82 W C -1.451 175.022 176.519 -0.077 0.000 1.241 82 W CA 1.606 58.825 57.345 -0.210 0.000 1.264 82 W CB -1.682 27.534 29.460 -0.407 0.000 1.154 82 W HN 0.611 nan 8.180 nan 0.000 0.483 83 P HA -0.064 nan 4.420 nan 0.000 0.245 83 P C 1.417 178.828 177.300 0.186 0.000 1.212 83 P CA 1.184 64.373 63.100 0.148 0.000 0.774 83 P CB -0.270 31.470 31.700 0.067 0.000 0.999 84 R N -0.504 120.163 120.500 0.277 0.000 2.119 84 R HA 0.037 4.381 4.340 0.006 0.000 0.222 84 R C 1.967 178.457 176.300 0.316 0.000 1.088 84 R CA 0.898 57.174 56.100 0.294 0.000 0.984 84 R CB -0.250 30.309 30.300 0.432 0.000 0.884 84 R HN 0.201 nan 8.270 nan 0.000 0.447 85 I N 0.184 120.969 120.570 0.357 0.000 2.494 85 I HA -0.008 4.166 4.170 0.006 0.000 0.250 85 I C 0.841 177.105 176.117 0.244 0.000 1.112 85 I CA 0.988 62.486 61.300 0.331 0.000 1.438 85 I CB -0.185 38.052 38.000 0.395 0.000 1.111 85 I HN 0.025 nan 8.210 nan 0.000 0.431 86 L N 1.646 123.022 121.223 0.254 0.000 2.490 86 L HA 0.270 4.613 4.340 0.006 0.000 0.256 86 L C -1.819 175.118 176.870 0.112 0.000 1.089 86 L CA -1.100 53.855 54.840 0.192 0.000 0.916 86 L CB 1.892 44.114 42.059 0.271 0.000 1.188 86 L HN -0.149 nan 8.230 nan 0.000 0.476 87 P HA -0.148 nan 4.420 nan 0.000 0.221 87 P C 0.636 177.914 177.300 -0.037 0.000 1.145 87 P CA 1.171 64.285 63.100 0.023 0.000 0.795 87 P CB 0.302 32.016 31.700 0.023 0.000 0.775 88 E N -1.876 118.292 120.200 -0.054 0.000 2.476 88 E HA 0.211 4.565 4.350 0.006 0.000 0.196 88 E C 1.587 178.055 176.600 -0.221 0.000 1.029 88 E CA 0.594 56.921 56.400 -0.122 0.000 0.896 88 E CB -0.124 29.516 29.700 -0.100 0.000 1.012 88 E HN 0.204 nan 8.360 nan 0.000 0.475 89 G N 1.893 110.566 108.800 -0.213 0.000 2.640 89 G HA2 -0.334 3.629 3.960 0.006 0.000 0.226 89 G HA3 -0.334 3.629 3.960 0.006 0.000 0.226 89 G C 0.769 175.674 174.900 0.010 0.000 1.222 89 G CA 0.804 45.713 45.100 -0.319 0.000 0.729 89 G HN 0.505 nan 8.290 nan 0.000 0.516 90 T N -2.700 111.804 114.554 -0.082 0.000 2.888 90 T HA 0.844 5.197 4.350 0.006 0.000 0.288 90 T C 1.287 175.997 174.700 0.015 0.000 1.063 90 T CA 0.858 62.973 62.100 0.025 0.000 1.010 90 T CB 1.909 70.759 68.868 -0.030 0.000 1.214 90 T HN 2.371 nan 8.240 nan 0.000 0.533 91 G N 1.167 109.992 108.800 0.042 0.000 2.833 91 G HA2 -0.162 3.801 3.960 0.006 0.000 0.260 91 G HA3 -0.162 3.801 3.960 0.006 0.000 0.260 91 G C 0.159 175.080 174.900 0.035 0.000 1.412 91 G CA 0.438 45.553 45.100 0.026 0.000 0.986 91 G HN 1.602 nan 8.290 nan 0.000 0.556 92 R N 0.884 121.400 120.500 0.027 0.000 2.401 92 R HA 0.551 4.894 4.340 0.006 0.000 0.299 92 R C 0.344 176.675 176.300 0.051 0.000 1.064 92 R CA 0.414 56.533 56.100 0.032 0.000 1.000 92 R CB 0.272 30.585 30.300 0.023 0.000 0.973 92 R HN 1.288 nan 8.270 nan 0.000 0.438 93 V N 4.453 124.399 119.914 0.052 0.000 2.583 93 V HA 0.220 4.343 4.120 0.006 0.000 0.287 93 V C 0.554 176.697 176.094 0.080 0.000 1.051 93 V CA -0.534 61.808 62.300 0.070 0.000 1.010 93 V CB 1.185 33.036 31.823 0.048 0.000 0.988 93 V HN 0.961 nan 8.190 nan 0.000 0.478 94 N N 3.223 121.990 118.700 0.111 0.000 2.462 94 N HA 0.160 4.904 4.740 0.006 0.000 0.242 94 N C 0.715 176.310 175.510 0.142 0.000 1.010 94 N CA -0.282 52.838 53.050 0.118 0.000 0.939 94 N CB 1.446 40.011 38.487 0.129 0.000 1.127 94 N HN 0.639 nan 8.380 nan 0.000 0.509 95 Q N 3.604 123.472 119.800 0.114 0.000 2.096 95 Q HA -0.127 4.216 4.340 0.006 0.000 0.204 95 Q C 0.903 176.993 176.000 0.151 0.000 0.982 95 Q CA 1.824 57.699 55.803 0.120 0.000 0.850 95 Q CB 0.146 28.936 28.738 0.088 0.000 0.901 95 Q HN 0.533 nan 8.270 nan 0.000 0.422 96 K N -0.786 119.699 120.400 0.142 0.000 2.209 96 K HA -0.048 4.275 4.320 0.006 0.000 0.204 96 K C 1.980 178.714 176.600 0.224 0.000 1.048 96 K CA 1.068 57.450 56.287 0.158 0.000 0.940 96 K CB -0.538 32.042 32.500 0.133 0.000 0.729 96 K HN 0.400 nan 8.250 nan 0.000 0.451 97 G N 2.035 110.989 108.800 0.255 0.000 2.433 97 G HA2 -0.211 3.752 3.960 0.006 0.000 0.216 97 G HA3 -0.211 3.752 3.960 0.006 0.000 0.216 97 G C 1.668 176.872 174.900 0.507 0.000 1.186 97 G CA 0.425 45.752 45.100 0.378 0.000 0.779 97 G HN 0.120 nan 8.290 nan 0.000 0.543 98 L N 0.469 121.950 121.223 0.430 0.000 2.046 98 L HA -0.088 4.255 4.340 0.006 0.000 0.208 98 L C 2.625 179.747 176.870 0.420 0.000 1.077 98 L CA 1.280 56.433 54.840 0.522 0.000 0.747 98 L CB -0.476 41.764 42.059 0.302 0.000 0.896 98 L HN 0.102 nan 8.230 nan 0.000 0.432 99 D N -0.126 120.426 120.400 0.252 0.000 2.116 99 D HA -0.252 4.391 4.640 0.006 0.000 0.193 99 D C 1.878 178.193 176.300 0.024 0.000 0.998 99 D CA 1.350 55.429 54.000 0.133 0.000 0.836 99 D CB -0.364 40.500 40.800 0.107 0.000 0.951 99 D HN 0.202 nan 8.370 nan 0.000 0.449 100 F N 0.425 120.291 119.950 -0.141 0.000 2.095 100 F HA -0.274 4.257 4.527 0.006 0.000 0.298 100 F C 2.039 177.493 175.800 -0.577 0.000 1.104 100 F CA 1.443 59.170 58.000 -0.454 0.000 1.232 100 F CB -0.550 38.169 39.000 -0.468 0.000 0.987 100 F HN -0.024 nan 8.300 nan 0.000 0.475 101 Y N 0.119 120.275 120.300 -0.240 0.000 2.243 101 Y HA -0.111 4.442 4.550 0.005 0.000 0.293 101 Y C 2.487 178.052 175.900 -0.558 0.000 1.124 101 Y CA 1.259 59.074 58.100 -0.474 0.000 1.159 101 Y CB -1.165 37.114 38.460 -0.301 0.000 1.008 101 Y HN 0.036 nan 8.280 nan 0.000 0.527 102 N N 0.490 119.054 118.700 -0.227 0.000 2.061 102 N HA -0.189 4.554 4.740 0.006 0.000 0.193 102 N C 1.887 177.269 175.510 -0.214 0.000 1.030 102 N CA 1.364 54.332 53.050 -0.137 0.000 0.856 102 N CB -0.368 38.179 38.487 0.100 0.000 1.023 102 N HN 0.343 nan 8.380 nan 0.000 0.424 103 R N 0.593 120.894 120.500 -0.331 0.000 2.112 103 R HA -0.116 4.227 4.340 0.006 0.000 0.242 103 R C 2.364 178.344 176.300 -0.532 0.000 1.137 103 R CA 1.357 57.183 56.100 -0.457 0.000 0.944 103 R CB -0.577 29.272 30.300 -0.753 0.000 0.857 103 R HN 0.296 nan 8.270 nan 0.000 0.435 104 I N 0.489 120.587 120.570 -0.786 0.000 2.208 104 I HA -0.298 3.875 4.170 0.006 0.000 0.245 104 I C 2.367 178.313 176.117 -0.284 0.000 1.097 104 I CA 1.367 62.331 61.300 -0.561 0.000 1.363 104 I CB -0.309 37.249 38.000 -0.737 0.000 1.051 104 I HN 0.171 nan 8.210 nan 0.000 0.413 105 I N 0.573 120.997 120.570 -0.243 0.000 2.179 105 I HA -0.300 3.874 4.170 0.006 0.000 0.242 105 I C 2.135 178.229 176.117 -0.038 0.000 1.088 105 I CA 1.407 62.650 61.300 -0.094 0.000 1.357 105 I CB -0.427 37.514 38.000 -0.098 0.000 1.051 105 I HN 0.230 nan 8.210 nan 0.000 0.409 106 D N 0.412 120.782 120.400 -0.049 0.000 2.084 106 D HA -0.136 4.507 4.640 0.006 0.000 0.196 106 D C 2.230 178.543 176.300 0.021 0.000 0.985 106 D CA 1.763 55.764 54.000 0.001 0.000 0.826 106 D CB -0.533 40.270 40.800 0.005 0.000 0.978 106 D HN 0.252 nan 8.370 nan 0.000 0.456 107 T N 1.663 116.236 114.554 0.031 0.000 2.665 107 T HA -0.162 4.191 4.350 0.006 0.000 0.268 107 T C 2.264 176.989 174.700 0.042 0.000 1.035 107 T CA 0.798 62.938 62.100 0.066 0.000 1.151 107 T CB -0.499 68.467 68.868 0.164 0.000 0.862 107 T HN 0.125 nan 8.240 nan 0.000 0.438 108 L N -0.032 121.208 121.223 0.028 0.000 2.042 108 L HA -0.117 4.226 4.340 0.006 0.000 0.210 108 L C 2.433 179.338 176.870 0.059 0.000 1.076 108 L CA 0.798 55.667 54.840 0.050 0.000 0.749 108 L CB -0.530 41.580 42.059 0.084 0.000 0.893 108 L HN 0.213 nan 8.230 nan 0.000 0.432 109 L N -0.408 120.846 121.223 0.053 0.000 2.027 109 L HA -0.175 4.169 4.340 0.006 0.000 0.206 109 L C 2.478 179.374 176.870 0.044 0.000 1.074 109 L CA 1.560 56.432 54.840 0.053 0.000 0.745 109 L CB -1.073 41.016 42.059 0.051 0.000 0.898 109 L HN 0.249 nan 8.230 nan 0.000 0.433 110 E N -0.129 120.094 120.200 0.038 0.000 2.169 110 E HA -0.269 4.085 4.350 0.006 0.000 0.202 110 E C 1.362 177.978 176.600 0.027 0.000 1.016 110 E CA 1.478 57.896 56.400 0.031 0.000 0.817 110 E CB -0.054 29.664 29.700 0.029 0.000 0.736 110 E HN 0.478 nan 8.360 nan 0.000 0.462 111 K N -0.592 119.825 120.400 0.028 0.000 2.410 111 K HA 0.141 4.464 4.320 0.006 0.000 0.200 111 K C 0.691 177.311 176.600 0.033 0.000 1.023 111 K CA 0.423 56.723 56.287 0.022 0.000 1.149 111 K CB 0.902 33.409 32.500 0.012 0.000 0.859 111 K HN 0.177 nan 8.250 nan 0.000 0.514 112 G N 2.507 111.332 108.800 0.042 0.000 2.341 112 G HA2 -0.265 3.699 3.960 0.006 0.000 0.292 112 G HA3 -0.265 3.699 3.960 0.006 0.000 0.292 112 G C -0.037 174.904 174.900 0.069 0.000 1.021 112 G CA 0.149 45.281 45.100 0.052 0.000 0.905 112 G HN 0.349 nan 8.290 nan 0.000 0.508 113 I N 1.139 121.758 120.570 0.081 0.000 2.312 113 I HA 0.261 4.434 4.170 0.006 0.000 0.290 113 I C 0.713 176.923 176.117 0.155 0.000 1.008 113 I CA -0.697 60.673 61.300 0.117 0.000 1.226 113 I CB 1.475 39.546 38.000 0.118 0.000 1.371 113 I HN 0.002 nan 8.210 nan 0.000 0.468 114 T N 7.971 122.632 114.554 0.180 0.000 2.784 114 T HA 0.154 4.507 4.350 0.006 0.000 0.291 114 T C -2.323 172.562 174.700 0.308 0.000 0.942 114 T CA -0.905 61.321 62.100 0.212 0.000 1.161 114 T CB -0.117 68.895 68.868 0.240 0.000 0.885 114 T HN 0.356 nan 8.240 nan 0.000 0.534 115 P HA 0.324 nan 4.420 nan 0.000 0.287 115 P C -0.925 176.408 177.300 0.055 0.000 1.294 115 P CA -0.603 62.654 63.100 0.262 0.000 0.776 115 P CB 0.292 32.142 31.700 0.251 0.000 0.889 116 F N 2.891 122.756 119.950 -0.143 0.000 2.350 116 F HA 0.189 4.719 4.527 0.005 0.000 0.365 116 F C 0.429 175.862 175.800 -0.611 0.000 1.122 116 F CA -0.631 57.146 58.000 -0.372 0.000 1.139 116 F CB 1.038 39.781 39.000 -0.428 0.000 1.220 116 F HN 0.023 nan 8.300 nan 0.000 0.499 117 V N 3.588 123.066 119.914 -0.726 0.000 2.385 117 V HA 0.205 4.328 4.120 0.006 0.000 0.269 117 V C 0.196 176.028 176.094 -0.435 0.000 1.043 117 V CA -0.622 61.132 62.300 -0.911 0.000 0.906 117 V CB 1.033 32.127 31.823 -1.216 0.000 0.995 117 V HN 0.670 nan 8.190 nan 0.000 0.467 118 T N 6.938 121.297 114.554 -0.326 0.000 2.727 118 T HA 0.330 4.683 4.350 0.006 0.000 0.295 118 T C 1.495 176.223 174.700 0.046 0.000 0.915 118 T CA -0.101 61.964 62.100 -0.060 0.000 1.066 118 T CB 0.624 69.504 68.868 0.021 0.000 0.891 118 T HN 0.422 nan 8.240 nan 0.000 0.516 119 I N 1.710 122.388 120.570 0.181 0.000 2.179 119 I HA -0.103 4.071 4.170 0.006 0.000 0.242 119 I C 0.539 176.969 176.117 0.522 0.000 1.088 119 I CA 1.334 62.772 61.300 0.231 0.000 1.357 119 I CB 0.030 38.088 38.000 0.096 0.000 1.051 119 I HN 0.568 nan 8.210 nan 0.000 0.409 120 Y N -0.136 120.425 120.300 0.436 0.000 2.327 120 Y HA 0.335 4.889 4.550 0.005 0.000 0.325 120 Y C -0.216 175.908 175.900 0.374 0.000 0.999 120 Y CA -0.896 57.531 58.100 0.545 0.000 1.195 120 Y CB 0.701 39.589 38.460 0.712 0.000 1.132 120 Y HN 0.019 nan 8.280 nan 0.000 0.455 121 H N 6.116 125.100 119.070 -0.143 0.000 2.528 121 H HA 0.215 4.775 4.556 0.006 0.000 0.256 121 H C -0.876 174.232 175.328 -0.367 0.000 1.204 121 H CA -0.008 55.831 56.048 -0.347 0.000 0.955 121 H CB 0.092 29.714 29.762 -0.234 0.000 1.817 121 H HN 0.830 nan 8.280 nan 0.000 0.579 122 W N -0.162 120.641 121.300 -0.829 0.000 0.989 122 W HA -0.182 4.482 4.660 0.006 0.000 0.241 122 W C -0.647 175.880 176.519 0.014 0.000 0.997 122 W CA 0.430 57.477 57.345 -0.496 0.000 0.376 122 W CB -2.106 27.165 29.460 -0.315 0.000 2.006 122 W HN 0.523 nan 8.180 nan 0.000 1.038 123 D N 1.241 121.782 120.400 0.235 0.000 2.781 123 D HA 0.419 5.062 4.640 0.006 0.000 0.254 123 D C 0.249 176.810 176.300 0.434 0.000 1.213 123 D CA -0.394 53.856 54.000 0.417 0.000 0.994 123 D CB -0.160 40.882 40.800 0.403 0.000 1.019 123 D HN 0.056 nan 8.370 nan 0.000 0.514 124 L N 1.354 122.888 121.223 0.518 0.000 2.514 124 L HA 0.216 4.559 4.340 0.006 0.000 0.280 124 L C -2.341 174.520 176.870 -0.015 0.000 1.223 124 L CA -1.134 53.888 54.840 0.302 0.000 0.864 124 L CB 0.232 42.417 42.059 0.209 0.000 1.118 124 L HN 0.037 nan 8.230 nan 0.000 0.494 125 P HA -0.033 nan 4.420 nan 0.000 0.267 125 P C 0.212 177.395 177.300 -0.195 0.000 1.205 125 P CA 0.101 63.022 63.100 -0.298 0.000 0.765 125 P CB 0.249 31.606 31.700 -0.572 0.000 0.828 126 F N 4.907 124.755 119.950 -0.170 0.000 2.115 126 F HA -0.318 4.212 4.527 0.005 0.000 0.300 126 F C 2.131 177.820 175.800 -0.185 0.000 1.092 126 F CA 2.249 60.169 58.000 -0.133 0.000 1.245 126 F CB -0.877 38.080 39.000 -0.071 0.000 0.995 126 F HN 0.380 nan 8.300 nan 0.000 0.481 127 A N 0.182 122.846 122.820 -0.261 0.000 1.948 127 A HA -0.186 4.137 4.320 0.006 0.000 0.220 127 A C 2.319 179.601 177.584 -0.503 0.000 1.177 127 A CA 1.979 53.798 52.037 -0.365 0.000 0.636 127 A CB -1.096 17.737 19.000 -0.278 0.000 0.815 127 A HN 0.512 nan 8.150 nan 0.000 0.449 128 L N -1.630 119.253 121.223 -0.568 0.000 2.270 128 L HA -0.100 4.243 4.340 0.006 0.000 0.210 128 L C 2.688 179.301 176.870 -0.429 0.000 1.104 128 L CA 1.076 55.509 54.840 -0.679 0.000 0.804 128 L CB -0.365 41.206 42.059 -0.814 0.000 0.937 128 L HN 0.388 nan 8.230 nan 0.000 0.450 129 Q N 0.909 120.469 119.800 -0.399 0.000 2.124 129 Q HA -0.146 4.198 4.340 0.006 0.000 0.202 129 Q C 2.109 177.914 176.000 -0.325 0.000 0.977 129 Q CA 1.596 57.217 55.803 -0.305 0.000 0.850 129 Q CB -0.276 28.289 28.738 -0.287 0.000 0.901 129 Q HN 0.467 nan 8.270 nan 0.000 0.429 130 L N -0.329 120.607 121.223 -0.479 0.000 2.362 130 L HA -0.102 4.241 4.340 0.006 0.000 0.219 130 L C 1.498 178.242 176.870 -0.211 0.000 1.134 130 L CA 1.058 55.674 54.840 -0.373 0.000 0.807 130 L CB -0.139 41.661 42.059 -0.432 0.000 0.927 130 L HN 0.081 nan 8.230 nan 0.000 0.447 131 K N -0.551 119.735 120.400 -0.190 0.000 2.397 131 K HA 0.245 4.569 4.320 0.006 0.000 0.202 131 K C 1.067 177.726 176.600 0.098 0.000 1.022 131 K CA 0.485 56.752 56.287 -0.034 0.000 1.141 131 K CB 0.876 33.342 32.500 -0.058 0.000 0.857 131 K HN 0.284 nan 8.250 nan 0.000 0.514 132 G N 0.338 109.148 108.800 0.018 0.000 2.259 132 G HA2 -0.244 3.720 3.960 0.006 0.000 0.217 132 G HA3 -0.244 3.720 3.960 0.006 0.000 0.217 132 G C 0.672 175.603 174.900 0.051 0.000 1.001 132 G CA -0.156 44.970 45.100 0.044 0.000 0.627 132 G HN 0.577 nan 8.290 nan 0.000 0.501 133 G N -0.224 108.613 108.800 0.060 0.000 2.583 133 G HA2 -0.345 3.619 3.960 0.006 0.000 0.292 133 G HA3 -0.345 3.619 3.960 0.006 0.000 0.292 133 G C 0.889 175.705 174.900 -0.140 0.000 1.203 133 G CA 1.115 46.169 45.100 -0.077 0.000 0.987 133 G HN 1.105 nan 8.290 nan 0.000 0.554 134 W N 1.321 122.642 121.300 0.035 0.000 2.611 134 W HA 0.343 5.006 4.660 0.005 0.000 0.251 134 W C 2.874 179.296 176.519 -0.161 0.000 1.265 134 W CA 1.158 58.444 57.345 -0.099 0.000 1.295 134 W CB -0.191 29.168 29.460 -0.168 0.000 1.129 134 W HN 0.735 nan 8.180 nan 0.000 0.630 135 A N -0.116 122.723 122.820 0.032 0.000 2.119 135 A HA -0.074 4.249 4.320 0.006 0.000 0.216 135 A C 1.027 178.607 177.584 -0.006 0.000 1.152 135 A CA 0.591 52.623 52.037 -0.009 0.000 0.708 135 A CB -0.440 18.561 19.000 0.001 0.000 0.805 135 A HN 0.099 nan 8.150 nan 0.000 0.460 136 N N 0.034 118.707 118.700 -0.045 0.000 2.422 136 N HA 0.199 4.942 4.740 0.006 0.000 0.266 136 N C 0.764 176.141 175.510 -0.222 0.000 1.007 136 N CA -0.320 52.659 53.050 -0.117 0.000 0.941 136 N CB 0.739 39.157 38.487 -0.115 0.000 1.115 136 N HN 0.239 nan 8.380 nan 0.000 0.492 137 R N 2.135 122.544 120.500 -0.151 0.000 2.139 137 R HA -0.140 4.203 4.340 0.006 0.000 0.243 137 R C 0.967 177.090 176.300 -0.294 0.000 1.145 137 R CA 1.562 57.581 56.100 -0.135 0.000 0.976 137 R CB 0.152 30.416 30.300 -0.061 0.000 0.866 137 R HN 0.706 nan 8.270 nan 0.000 0.449 138 E N 0.369 120.279 120.200 -0.484 0.000 2.209 138 E HA -0.211 4.142 4.350 0.006 0.000 0.196 138 E C 1.832 177.634 176.600 -1.330 0.000 0.993 138 E CA 0.769 56.698 56.400 -0.784 0.000 0.819 138 E CB -0.199 29.058 29.700 -0.737 0.000 0.745 138 E HN 0.356 nan 8.360 nan 0.000 0.477 139 I N 0.727 120.494 120.570 -1.338 0.000 2.623 139 I HA -0.306 3.868 4.170 0.006 0.000 0.261 139 I C 2.088 178.064 176.117 -0.235 0.000 1.204 139 I CA 0.820 61.617 61.300 -0.838 0.000 1.444 139 I CB 0.048 37.740 38.000 -0.512 0.000 1.094 139 I HN 0.051 nan 8.210 nan 0.000 0.451 140 A N -0.355 122.347 122.820 -0.195 0.000 1.929 140 A HA -0.229 4.094 4.320 0.006 0.000 0.216 140 A C 2.163 179.776 177.584 0.048 0.000 1.176 140 A CA 1.773 53.820 52.037 0.018 0.000 0.628 140 A CB -0.621 18.380 19.000 0.001 0.000 0.816 140 A HN 0.515 nan 8.150 nan 0.000 0.444 141 D N -0.974 119.381 120.400 -0.076 0.000 2.084 141 D HA -0.164 4.479 4.640 0.006 0.000 0.196 141 D C 1.766 178.185 176.300 0.198 0.000 0.985 141 D CA 1.287 55.297 54.000 0.017 0.000 0.826 141 D CB -0.208 40.575 40.800 -0.029 0.000 0.978 141 D HN 0.579 nan 8.370 nan 0.000 0.456 142 W N 0.492 121.887 121.300 0.158 0.000 2.342 142 W HA -0.157 4.506 4.660 0.005 0.000 0.297 142 W C 2.289 179.023 176.519 0.359 0.000 1.213 142 W CA 0.013 57.514 57.345 0.260 0.000 1.251 142 W CB -1.720 27.896 29.460 0.260 0.000 1.136 142 W HN 0.022 nan 8.180 nan 0.000 0.526 143 F N 1.079 121.242 119.950 0.355 0.000 2.206 143 F HA 0.008 4.539 4.527 0.006 0.000 0.298 143 F C 2.375 178.169 175.800 -0.010 0.000 1.090 143 F CA 1.730 59.807 58.000 0.130 0.000 1.323 143 F CB -0.802 38.309 39.000 0.186 0.000 1.028 143 F HN -0.157 nan 8.300 nan 0.000 0.492 144 A N 0.095 122.942 122.820 0.045 0.000 1.883 144 A HA -0.180 4.143 4.320 0.006 0.000 0.217 144 A C 2.165 179.667 177.584 -0.136 0.000 1.186 144 A CA 1.875 53.868 52.037 -0.074 0.000 0.624 144 A CB -0.723 18.289 19.000 0.020 0.000 0.822 144 A HN 0.368 nan 8.150 nan 0.000 0.444 145 E N -1.187 119.003 120.200 -0.016 0.000 2.106 145 E HA -0.159 4.194 4.350 0.006 0.000 0.192 145 E C 1.817 178.355 176.600 -0.103 0.000 0.984 145 E CA 1.307 57.694 56.400 -0.022 0.000 0.806 145 E CB -0.615 29.133 29.700 0.081 0.000 0.750 145 E HN 0.779 nan 8.360 nan 0.000 0.458 146 Y N 2.039 122.154 120.300 -0.309 0.000 2.114 146 Y HA -0.202 4.351 4.550 0.006 0.000 0.284 146 Y C 2.449 177.916 175.900 -0.721 0.000 1.143 146 Y CA 1.609 59.372 58.100 -0.561 0.000 1.135 146 Y CB -0.640 37.161 38.460 -1.099 0.000 0.980 146 Y HN -0.103 nan 8.280 nan 0.000 0.499 147 S N 0.638 115.644 115.700 -1.157 0.000 2.365 147 S HA -0.279 4.194 4.470 0.006 0.000 0.225 147 S C 2.139 175.920 174.600 -1.365 0.000 1.039 147 S CA 1.673 58.985 58.200 -1.479 0.000 1.033 147 S CB -0.507 61.975 63.200 -1.196 0.000 0.887 147 S HN 0.563 nan 8.310 nan 0.000 0.447 148 R N 0.893 120.993 120.500 -0.667 0.000 2.091 148 R HA -0.113 4.230 4.340 0.006 0.000 0.238 148 R C 2.014 178.094 176.300 -0.366 0.000 1.136 148 R CA 1.638 57.531 56.100 -0.345 0.000 0.959 148 R CB -0.508 29.694 30.300 -0.163 0.000 0.856 148 R HN 0.280 nan 8.270 nan 0.000 0.437 149 V N 1.503 121.188 119.914 -0.381 0.000 2.343 149 V HA -0.252 3.871 4.120 0.006 0.000 0.247 149 V C 2.392 178.217 176.094 -0.448 0.000 1.051 149 V CA 1.761 63.873 62.300 -0.313 0.000 1.036 149 V CB -0.380 31.328 31.823 -0.190 0.000 0.654 149 V HN 0.357 nan 8.190 nan 0.000 0.451 150 L N -1.485 119.366 121.223 -0.619 0.000 2.056 150 L HA -0.118 4.225 4.340 0.006 0.000 0.207 150 L C 2.500 179.174 176.870 -0.328 0.000 1.078 150 L CA 1.407 55.931 54.840 -0.527 0.000 0.749 150 L CB -0.662 41.097 42.059 -0.501 0.000 0.901 150 L HN 0.254 nan 8.230 nan 0.000 0.433 151 F N 0.708 120.379 119.950 -0.465 0.000 2.113 151 F HA -0.158 4.372 4.527 0.005 0.000 0.297 151 F C 2.593 178.252 175.800 -0.234 0.000 1.103 151 F CA 0.933 58.667 58.000 -0.443 0.000 1.248 151 F CB -0.899 37.792 39.000 -0.514 0.000 0.999 151 F HN 0.108 nan 8.300 nan 0.000 0.475 152 E N -0.218 119.944 120.200 -0.064 0.000 2.106 152 E HA -0.153 4.200 4.350 0.006 0.000 0.192 152 E C 1.874 178.428 176.600 -0.077 0.000 0.984 152 E CA 0.981 57.337 56.400 -0.073 0.000 0.806 152 E CB -0.231 29.413 29.700 -0.093 0.000 0.750 152 E HN 0.467 nan 8.360 nan 0.000 0.458 153 N N -0.459 118.123 118.700 -0.196 0.000 2.368 153 N HA -0.016 4.727 4.740 0.006 0.000 0.176 153 N C 0.879 176.392 175.510 0.006 0.000 1.021 153 N CA 0.801 53.703 53.050 -0.246 0.000 0.888 153 N CB 0.279 38.383 38.487 -0.638 0.000 0.995 153 N HN 0.106 nan 8.380 nan 0.000 0.437 154 F N -0.513 119.557 119.950 0.200 0.000 2.746 154 F HA 0.374 4.904 4.527 0.005 0.000 0.313 154 F C 2.179 178.208 175.800 0.381 0.000 1.095 154 F CA -0.623 57.547 58.000 0.284 0.000 1.224 154 F CB -0.663 38.553 39.000 0.360 0.000 1.060 154 F HN -0.128 nan 8.300 nan 0.000 0.584 155 G N 0.777 109.873 108.800 0.494 0.000 2.509 155 G HA2 -0.214 3.749 3.960 0.006 0.000 0.218 155 G HA3 -0.214 3.749 3.960 0.006 0.000 0.218 155 G C 1.374 176.428 174.900 0.258 0.000 1.124 155 G CA 1.131 46.485 45.100 0.423 0.000 0.776 155 G HN 0.408 nan 8.290 nan 0.000 0.547 156 D N 0.411 120.932 120.400 0.202 0.000 2.224 156 D HA -0.053 4.591 4.640 0.006 0.000 0.205 156 D C 2.193 178.577 176.300 0.139 0.000 0.965 156 D CA 0.589 54.667 54.000 0.131 0.000 0.852 156 D CB -0.201 40.663 40.800 0.106 0.000 0.947 156 D HN 0.349 nan 8.370 nan 0.000 0.494 157 R N -0.346 120.264 120.500 0.182 0.000 2.257 157 R HA 0.258 4.601 4.340 0.006 0.000 0.195 157 R C 0.074 176.445 176.300 0.119 0.000 0.921 157 R CA -0.026 56.156 56.100 0.136 0.000 1.069 157 R CB 1.317 31.691 30.300 0.124 0.000 1.115 157 R HN -0.038 nan 8.270 nan 0.000 0.571 158 V N 2.337 122.353 119.914 0.171 0.000 2.394 158 V HA 0.212 4.335 4.120 0.006 0.000 0.282 158 V C 0.423 176.637 176.094 0.199 0.000 1.031 158 V CA -0.193 62.115 62.300 0.013 0.000 0.881 158 V CB 1.677 33.311 31.823 -0.315 0.000 0.982 158 V HN 0.134 nan 8.190 nan 0.000 0.451 159 K N 2.450 122.870 120.400 0.033 0.000 2.438 159 K HA 0.303 4.626 4.320 0.006 0.000 0.206 159 K C -0.174 176.471 176.600 0.076 0.000 1.081 159 K CA -0.060 56.342 56.287 0.192 0.000 1.053 159 K CB 0.701 33.265 32.500 0.108 0.000 0.908 159 K HN 0.531 nan 8.250 nan 0.000 0.556 160 N N 0.503 118.994 118.700 -0.348 0.000 2.483 160 N HA 0.221 4.964 4.740 0.006 0.000 0.267 160 N C -1.224 173.881 175.510 -0.676 0.000 0.998 160 N CA -0.265 52.383 53.050 -0.670 0.000 0.918 160 N CB 0.995 38.426 38.487 -1.760 0.000 1.215 160 N HN -0.065 nan 8.380 nan 0.000 0.500 161 W N 1.945 123.106 121.300 -0.231 0.000 2.844 161 W HA 0.618 5.281 4.660 0.005 0.000 0.340 161 W C -0.108 176.359 176.519 -0.087 0.000 1.093 161 W CA -0.538 56.711 57.345 -0.160 0.000 1.212 161 W CB 1.496 30.837 29.460 -0.197 0.000 1.422 161 W HN 0.171 nan 8.180 nan 0.000 0.515 162 I N 2.036 122.709 120.570 0.172 0.000 2.498 162 I HA 0.187 4.360 4.170 0.006 0.000 0.290 162 I C 1.159 177.351 176.117 0.125 0.000 1.032 162 I CA -0.520 60.816 61.300 0.061 0.000 1.073 162 I CB 2.404 40.424 38.000 0.033 0.000 1.251 162 I HN 0.638 nan 8.210 nan 0.000 0.426 163 T N 4.245 118.865 114.554 0.109 0.000 2.698 163 T HA 0.161 4.514 4.350 0.006 0.000 0.260 163 T C 0.532 175.418 174.700 0.311 0.000 1.044 163 T CA 0.780 63.058 62.100 0.296 0.000 1.149 163 T CB -0.010 69.098 68.868 0.400 0.000 0.864 163 T HN 0.358 nan 8.240 nan 0.000 0.419 164 L N 1.284 122.554 121.223 0.079 0.000 2.408 164 L HA 0.540 4.883 4.340 0.006 0.000 0.268 164 L C -0.945 175.859 176.870 -0.110 0.000 0.986 164 L CA -1.107 53.752 54.840 0.030 0.000 0.820 164 L CB 1.994 43.952 42.059 -0.168 0.000 1.303 164 L HN 0.081 nan 8.230 nan 0.000 0.411 165 N N 2.073 120.734 118.700 -0.066 0.000 2.414 165 N HA 0.166 4.909 4.740 0.006 0.000 0.256 165 N C -0.731 174.771 175.510 -0.015 0.000 1.029 165 N CA -0.038 52.883 53.050 -0.215 0.000 0.948 165 N CB 0.399 38.449 38.487 -0.729 0.000 1.102 165 N HN 0.585 nan 8.380 nan 0.000 0.496 166 E N 2.030 122.175 120.200 -0.090 0.000 2.240 166 E HA -0.169 4.185 4.350 0.006 0.000 0.194 166 E C -1.763 174.787 176.600 -0.082 0.000 1.385 166 E CA 0.064 56.479 56.400 0.024 0.000 0.686 166 E CB -0.616 29.211 29.700 0.211 0.000 1.125 166 E HN 0.667 nan 8.360 nan 0.000 0.359 167 P HA -0.216 nan 4.420 nan 0.000 0.221 167 P C 1.232 178.402 177.300 -0.217 0.000 1.145 167 P CA 1.230 64.042 63.100 -0.479 0.000 0.795 167 P CB -0.052 31.098 31.700 -0.918 0.000 0.775 168 W N 0.924 122.121 121.300 -0.172 0.000 2.355 168 W HA -0.165 4.498 4.660 0.005 0.000 0.309 168 W C 2.059 178.432 176.519 -0.243 0.000 1.206 168 W CA 1.291 58.618 57.345 -0.030 0.000 1.284 168 W CB -0.840 28.623 29.460 0.004 0.000 1.145 168 W HN -0.310 nan 8.180 nan 0.000 0.502 169 V N 0.281 120.154 119.914 -0.069 0.000 2.261 169 V HA -0.338 3.785 4.120 0.006 0.000 0.246 169 V C 2.197 177.904 176.094 -0.645 0.000 1.047 169 V CA 1.972 64.049 62.300 -0.372 0.000 1.015 169 V CB -1.453 30.210 31.823 -0.268 0.000 0.642 169 V HN 0.130 nan 8.190 nan 0.000 0.446 170 V N 0.414 119.943 119.914 -0.640 0.000 2.250 170 V HA -0.368 3.755 4.120 0.006 0.000 0.253 170 V C 2.630 178.504 176.094 -0.366 0.000 1.065 170 V CA 2.567 64.517 62.300 -0.584 0.000 1.039 170 V CB -1.277 30.242 31.823 -0.506 0.000 0.647 170 V HN 0.590 nan 8.190 nan 0.000 0.446 171 A N -0.246 122.329 122.820 -0.408 0.000 1.832 171 A HA -0.057 4.266 4.320 0.006 0.000 0.214 171 A C 2.105 179.397 177.584 -0.487 0.000 1.204 171 A CA 1.663 53.484 52.037 -0.361 0.000 0.606 171 A CB -0.435 18.306 19.000 -0.432 0.000 0.849 171 A HN 0.382 nan 8.150 nan 0.000 0.445 172 I N 0.067 120.099 120.570 -0.896 0.000 2.233 172 I HA -0.109 4.064 4.170 0.006 0.000 0.243 172 I C 2.461 177.909 176.117 -1.115 0.000 1.093 172 I CA 1.138 61.735 61.300 -1.171 0.000 1.380 172 I CB -1.385 35.489 38.000 -1.877 0.000 1.067 172 I HN 0.119 nan 8.210 nan 0.000 0.413 173 V N 1.208 120.533 119.914 -0.982 0.000 2.548 173 V HA -0.049 4.074 4.120 0.006 0.000 0.249 173 V C 2.573 178.353 176.094 -0.523 0.000 1.055 173 V CA 1.724 63.621 62.300 -0.672 0.000 1.065 173 V CB -1.262 30.152 31.823 -0.682 0.000 0.681 173 V HN 0.492 nan 8.190 nan 0.000 0.462 174 G N -1.076 107.412 108.800 -0.520 0.000 2.453 174 G HA2 -0.131 3.832 3.960 0.006 0.000 0.215 174 G HA3 -0.131 3.832 3.960 0.006 0.000 0.215 174 G C 1.172 175.712 174.900 -0.600 0.000 1.147 174 G CA 0.616 45.386 45.100 -0.550 0.000 0.802 174 G HN 0.665 nan 8.290 nan 0.000 0.535 175 H N -2.096 116.779 119.070 -0.325 0.000 3.241 175 H HA 0.338 4.898 4.556 0.005 0.000 0.260 175 H C 1.564 176.753 175.328 -0.231 0.000 1.084 175 H CA -0.228 55.681 56.048 -0.231 0.000 1.203 175 H CB 0.778 30.423 29.762 -0.195 0.000 1.524 175 H HN 0.238 nan 8.280 nan 0.000 0.521 176 L N -0.862 120.215 121.223 -0.243 0.000 2.433 176 L HA 0.131 4.474 4.340 0.006 0.000 0.200 176 L C 0.931 177.759 176.870 -0.069 0.000 1.059 176 L CA 1.195 55.901 54.840 -0.223 0.000 0.835 176 L CB -0.184 41.649 42.059 -0.376 0.000 1.076 176 L HN 0.052 nan 8.230 nan 0.000 0.481 177 Y N 0.638 120.856 120.300 -0.137 0.000 2.490 177 Y HA 0.424 4.977 4.550 0.005 0.000 0.285 177 Y C 2.023 177.875 175.900 -0.080 0.000 1.117 177 Y CA -0.061 57.980 58.100 -0.099 0.000 1.262 177 Y CB -0.853 37.530 38.460 -0.129 0.000 1.043 177 Y HN 0.291 nan 8.280 nan 0.000 0.553 178 G N -0.463 108.348 108.800 0.019 0.000 2.155 178 G HA2 -0.296 3.667 3.960 0.006 0.000 0.257 178 G HA3 -0.296 3.667 3.960 0.006 0.000 0.257 178 G C 1.083 176.035 174.900 0.087 0.000 0.983 178 G CA 0.611 45.722 45.100 0.019 0.000 0.676 178 G HN 0.285 nan 8.290 nan 0.000 0.528 179 V N -0.378 119.561 119.914 0.041 0.000 2.788 179 V HA 0.152 4.276 4.120 0.006 0.000 0.251 179 V C 1.294 177.503 176.094 0.191 0.000 1.068 179 V CA 1.692 64.069 62.300 0.129 0.000 1.090 179 V CB -0.201 31.638 31.823 0.028 0.000 0.710 179 V HN 0.658 nan 8.190 nan 0.000 0.467 180 H N -1.439 117.448 119.070 -0.305 0.000 2.670 180 H HA 0.660 5.219 4.556 0.006 0.000 0.361 180 H C 0.236 174.682 175.328 -1.471 0.000 1.169 180 H CA -0.666 54.945 56.048 -0.728 0.000 1.198 180 H CB 1.525 31.050 29.762 -0.395 0.000 1.700 180 H HN 0.320 nan 8.280 nan 0.000 0.542 181 A N 2.399 123.921 122.820 -2.163 0.000 2.561 181 A HA 0.020 4.343 4.320 0.006 0.000 0.234 181 A C -1.585 175.510 177.584 -0.815 0.000 1.055 181 A CA -0.811 50.247 52.037 -1.631 0.000 0.756 181 A CB -0.150 17.920 19.000 -1.550 0.000 0.986 181 A HN 0.618 nan 8.150 nan 0.000 0.505 182 P HA 0.127 nan 4.420 nan 0.000 0.253 182 P C 0.720 177.885 177.300 -0.225 0.000 1.260 182 P CA 0.967 63.843 63.100 -0.374 0.000 0.800 182 P CB 0.091 31.667 31.700 -0.206 0.000 1.162 183 G N -0.052 108.554 108.800 -0.324 0.000 2.142 183 G HA2 -0.222 3.742 3.960 0.006 0.000 0.225 183 G HA3 -0.222 3.742 3.960 0.006 0.000 0.225 183 G C -0.035 174.865 174.900 0.001 0.000 1.015 183 G CA -0.235 44.882 45.100 0.029 0.000 0.716 183 G HN 0.248 nan 8.290 nan 0.000 0.508 184 M N -0.670 118.868 119.600 -0.104 0.000 2.528 184 M HA 0.626 5.110 4.480 0.006 0.000 0.318 184 M C 0.705 176.989 176.300 -0.028 0.000 1.195 184 M CA -0.465 54.809 55.300 -0.042 0.000 1.000 184 M CB 1.597 34.183 32.600 -0.024 0.000 1.615 184 M HN 0.087 nan 8.290 nan 0.000 0.469 185 R N 1.507 122.011 120.500 0.005 0.000 2.607 185 R HA 0.295 4.639 4.340 0.006 0.000 0.278 185 R C -1.581 174.729 176.300 0.016 0.000 1.637 185 R CA -0.418 55.690 56.100 0.014 0.000 1.325 185 R CB 0.786 31.108 30.300 0.038 0.000 1.211 185 R HN 0.556 nan 8.270 nan 0.000 0.565 186 D N 2.892 123.298 120.400 0.010 0.000 2.763 186 D HA 0.102 4.745 4.640 0.006 0.000 0.235 186 D C 0.118 176.420 176.300 0.004 0.000 1.334 186 D CA -0.507 53.509 54.000 0.026 0.000 0.950 186 D CB 1.744 42.568 40.800 0.040 0.000 1.433 186 D HN 0.381 nan 8.370 nan 0.000 0.580 187 I N 3.624 124.173 120.570 -0.035 0.000 2.617 187 I HA -0.163 4.011 4.170 0.006 0.000 0.256 187 I C 0.955 176.964 176.117 -0.180 0.000 1.167 187 I CA 0.689 61.857 61.300 -0.220 0.000 1.469 187 I CB 0.169 37.825 38.000 -0.574 0.000 1.098 187 I HN 0.385 nan 8.210 nan 0.000 0.436 188 Y N -0.196 120.004 120.300 -0.167 0.000 2.184 188 Y HA -0.171 4.382 4.550 0.005 0.000 0.290 188 Y C 2.479 178.378 175.900 -0.003 0.000 1.129 188 Y CA 1.372 59.459 58.100 -0.023 0.000 1.144 188 Y CB -1.035 37.429 38.460 0.006 0.000 0.995 188 Y HN -0.078 nan 8.280 nan 0.000 0.513 189 V N 0.021 120.012 119.914 0.128 0.000 2.287 189 V HA -0.371 3.752 4.120 0.006 0.000 0.248 189 V C 2.545 178.588 176.094 -0.085 0.000 1.053 189 V CA 1.890 64.207 62.300 0.028 0.000 1.027 189 V CB -1.407 30.439 31.823 0.039 0.000 0.646 189 V HN 0.474 nan 8.190 nan 0.000 0.447 190 A N -0.730 122.023 122.820 -0.112 0.000 1.908 190 A HA -0.223 4.100 4.320 0.006 0.000 0.218 190 A C 2.021 179.389 177.584 -0.360 0.000 1.181 190 A CA 2.066 53.936 52.037 -0.279 0.000 0.627 190 A CB -0.740 18.060 19.000 -0.333 0.000 0.818 190 A HN 0.501 nan 8.150 nan 0.000 0.445 191 F N -0.546 119.306 119.950 -0.164 0.000 2.367 191 F HA 0.017 4.548 4.527 0.006 0.000 0.298 191 F C 2.503 178.244 175.800 -0.098 0.000 1.094 191 F CA 1.143 59.051 58.000 -0.153 0.000 1.409 191 F CB -0.103 38.783 39.000 -0.189 0.000 1.064 191 F HN 0.099 nan 8.300 nan 0.000 0.528 192 R N -0.232 120.312 120.500 0.073 0.000 2.115 192 R HA -0.047 4.296 4.340 0.006 0.000 0.226 192 R C 2.437 178.764 176.300 0.044 0.000 1.100 192 R CA 0.988 57.137 56.100 0.081 0.000 0.980 192 R CB -0.569 29.771 30.300 0.067 0.000 0.875 192 R HN 0.239 nan 8.270 nan 0.000 0.445 193 A N 0.707 123.465 122.820 -0.102 0.000 1.902 193 A HA -0.121 4.202 4.320 0.006 0.000 0.217 193 A C 2.304 179.830 177.584 -0.097 0.000 1.181 193 A CA 1.323 53.264 52.037 -0.160 0.000 0.623 193 A CB -0.602 18.092 19.000 -0.510 0.000 0.818 193 A HN 0.105 nan 8.150 nan 0.000 0.443 194 V N -0.482 119.372 119.914 -0.100 0.000 2.282 194 V HA -0.338 3.785 4.120 0.006 0.000 0.249 194 V C 2.498 178.712 176.094 0.200 0.000 1.057 194 V CA 2.725 65.046 62.300 0.034 0.000 1.032 194 V CB -0.941 30.816 31.823 -0.110 0.000 0.645 194 V HN 0.828 nan 8.190 nan 0.000 0.447 195 H N 0.484 119.631 119.070 0.128 0.000 2.326 195 H HA -0.084 4.476 4.556 0.006 0.000 0.301 195 H C 2.234 177.662 175.328 0.166 0.000 1.081 195 H CA 1.961 58.138 56.048 0.216 0.000 1.334 195 H CB -0.089 29.798 29.762 0.208 0.000 1.385 195 H HN 0.348 nan 8.280 nan 0.000 0.504 196 N N 0.138 118.923 118.700 0.142 0.000 2.244 196 N HA -0.109 4.634 4.740 0.006 0.000 0.183 196 N C 2.056 177.639 175.510 0.121 0.000 1.016 196 N CA 0.781 53.899 53.050 0.114 0.000 0.866 196 N CB -0.244 38.342 38.487 0.165 0.000 0.980 196 N HN 0.358 nan 8.380 nan 0.000 0.430 197 L N 0.570 121.807 121.223 0.022 0.000 1.989 197 L HA -0.153 4.191 4.340 0.006 0.000 0.211 197 L C 2.257 179.097 176.870 -0.050 0.000 1.071 197 L CA 1.016 55.731 54.840 -0.207 0.000 0.749 197 L CB -0.445 41.386 42.059 -0.380 0.000 0.890 197 L HN 0.126 nan 8.230 nan 0.000 0.431 198 L N -0.817 120.440 121.223 0.056 0.000 2.017 198 L HA -0.229 4.114 4.340 0.006 0.000 0.208 198 L C 2.852 179.766 176.870 0.073 0.000 1.073 198 L CA 1.365 56.264 54.840 0.098 0.000 0.745 198 L CB -0.412 41.697 42.059 0.084 0.000 0.894 198 L HN 0.204 nan 8.230 nan 0.000 0.432 199 R N -0.362 120.121 120.500 -0.028 0.000 2.081 199 R HA -0.147 4.196 4.340 0.006 0.000 0.235 199 R C 2.387 178.731 176.300 0.074 0.000 1.131 199 R CA 1.289 57.383 56.100 -0.010 0.000 0.960 199 R CB -0.546 29.723 30.300 -0.052 0.000 0.856 199 R HN 0.369 nan 8.270 nan 0.000 0.436 200 A N 0.830 123.722 122.820 0.120 0.000 1.858 200 A HA -0.252 4.071 4.320 0.006 0.000 0.216 200 A C 1.970 179.737 177.584 0.305 0.000 1.190 200 A CA 1.863 54.033 52.037 0.221 0.000 0.617 200 A CB -0.899 18.213 19.000 0.186 0.000 0.827 200 A HN 0.501 nan 8.150 nan 0.000 0.443 201 H N 0.362 119.478 119.070 0.077 0.000 2.267 201 H HA -0.186 4.373 4.556 0.005 0.000 0.291 201 H C 2.088 177.483 175.328 0.112 0.000 1.094 201 H CA 2.947 59.062 56.048 0.111 0.000 1.227 201 H CB -0.514 29.243 29.762 -0.009 0.000 1.351 201 H HN 0.383 nan 8.280 nan 0.000 0.483 202 A N 1.017 123.739 122.820 -0.163 0.000 1.908 202 A HA -0.186 4.137 4.320 0.006 0.000 0.218 202 A C 2.480 179.994 177.584 -0.116 0.000 1.181 202 A CA 1.713 53.624 52.037 -0.209 0.000 0.627 202 A CB -0.455 18.526 19.000 -0.032 0.000 0.818 202 A HN 0.432 nan 8.150 nan 0.000 0.445 203 R N -0.516 119.981 120.500 -0.006 0.000 2.096 203 R HA -0.063 4.280 4.340 0.006 0.000 0.235 203 R C 2.433 178.745 176.300 0.021 0.000 1.127 203 R CA 1.348 57.462 56.100 0.022 0.000 0.968 203 R CB -0.996 29.345 30.300 0.067 0.000 0.861 203 R HN 0.544 nan 8.270 nan 0.000 0.440 204 A N 0.613 123.468 122.820 0.058 0.000 1.902 204 A HA -0.103 4.221 4.320 0.006 0.000 0.217 204 A C 2.455 180.066 177.584 0.046 0.000 1.181 204 A CA 1.477 53.539 52.037 0.041 0.000 0.623 204 A CB -0.518 18.526 19.000 0.073 0.000 0.818 204 A HN 0.099 nan 8.150 nan 0.000 0.443 205 V N 0.266 120.110 119.914 -0.117 0.000 2.295 205 V HA -0.274 3.849 4.120 0.006 0.000 0.246 205 V C 2.520 178.584 176.094 -0.050 0.000 1.049 205 V CA 2.377 64.587 62.300 -0.149 0.000 1.024 205 V CB -0.706 30.939 31.823 -0.296 0.000 0.648 205 V HN 0.690 nan 8.190 nan 0.000 0.447 206 K N -0.030 120.334 120.400 -0.058 0.000 2.063 206 K HA -0.169 4.155 4.320 0.006 0.000 0.208 206 K C 2.035 178.617 176.600 -0.031 0.000 1.048 206 K CA 1.621 57.885 56.287 -0.040 0.000 0.928 206 K CB -0.198 32.279 32.500 -0.037 0.000 0.713 206 K HN 0.322 nan 8.250 nan 0.000 0.442 207 V N 0.904 120.819 119.914 0.002 0.000 2.427 207 V HA -0.200 3.923 4.120 0.006 0.000 0.248 207 V C 1.951 178.005 176.094 -0.067 0.000 1.051 207 V CA 1.631 63.939 62.300 0.012 0.000 1.048 207 V CB -0.556 31.316 31.823 0.082 0.000 0.666 207 V HN 0.335 nan 8.190 nan 0.000 0.456 208 F N 1.416 121.168 119.950 -0.329 0.000 2.126 208 F HA -0.169 4.361 4.527 0.005 0.000 0.299 208 F C 2.519 178.020 175.800 -0.498 0.000 1.096 208 F CA 1.561 59.072 58.000 -0.815 0.000 1.255 208 F CB -0.140 38.335 39.000 -0.875 0.000 0.997 208 F HN 0.016 nan 8.300 nan 0.000 0.479 209 R N 0.716 121.089 120.500 -0.211 0.000 2.189 209 R HA -0.092 4.251 4.340 0.006 0.000 0.223 209 R C 1.756 177.912 176.300 -0.239 0.000 1.092 209 R CA 1.267 57.243 56.100 -0.207 0.000 0.989 209 R CB -0.994 29.259 30.300 -0.077 0.000 0.876 209 R HN 0.487 nan 8.270 nan 0.000 0.457 210 E N -0.153 119.917 120.200 -0.217 0.000 2.481 210 E HA -0.045 4.308 4.350 0.006 0.000 0.195 210 E C 0.984 177.453 176.600 -0.218 0.000 1.047 210 E CA 1.298 57.594 56.400 -0.174 0.000 0.867 210 E CB 0.313 29.945 29.700 -0.114 0.000 0.858 210 E HN 0.446 nan 8.360 nan 0.000 0.513 211 T N -3.896 110.445 114.554 -0.354 0.000 3.028 211 T HA 0.180 4.533 4.350 0.006 0.000 0.262 211 T C 0.232 174.655 174.700 -0.461 0.000 0.916 211 T CA -0.343 61.556 62.100 -0.335 0.000 0.873 211 T CB 0.547 69.274 68.868 -0.236 0.000 1.232 211 T HN -0.110 nan 8.240 nan 0.000 0.529 212 V N 1.828 121.278 119.914 -0.773 0.000 2.482 212 V HA 0.809 4.932 4.120 0.006 0.000 0.295 212 V C 0.008 175.750 176.094 -0.586 0.000 1.026 212 V CA -1.041 60.803 62.300 -0.760 0.000 0.856 212 V CB 1.051 32.168 31.823 -1.177 0.000 1.001 212 V HN 0.659 nan 8.190 nan 0.000 0.424 213 K N 1.352 121.576 120.400 -0.293 0.000 2.118 213 K HA 0.494 4.817 4.320 0.006 0.000 0.267 213 K C 0.568 177.112 176.600 -0.093 0.000 0.991 213 K CA -0.124 56.060 56.287 -0.172 0.000 0.916 213 K CB 0.186 nan 32.500 nan 0.000 1.041 213 K HN 0.838 nan 8.250 nan 0.000 0.455 214 D N -0.539 119.838 120.400 -0.039 0.000 2.955 214 D HA -0.132 4.512 4.640 0.006 0.000 0.226 214 D C 0.541 176.886 176.300 0.074 0.000 1.178 214 D CA 1.823 55.837 54.000 0.023 0.000 0.808 214 D CB -0.966 39.848 40.800 0.023 0.000 1.099 214 D HN 0.952 nan 8.370 nan 0.000 0.421 215 G N -0.627 108.233 108.800 0.100 0.000 2.461 215 G HA2 0.511 4.474 3.960 0.006 0.000 0.329 215 G HA3 0.511 4.474 3.960 0.006 0.000 0.329 215 G C -0.554 174.602 174.900 0.426 0.000 1.170 215 G CA -0.324 44.966 45.100 0.317 0.000 0.935 215 G HN 0.031 nan 8.290 nan 0.000 0.492 216 K N -0.256 120.373 120.400 0.382 0.000 2.324 216 K HA 0.629 4.952 4.320 0.006 0.000 0.253 216 K C -0.915 175.740 176.600 0.093 0.000 0.932 216 K CA -0.625 55.825 56.287 0.272 0.000 0.799 216 K CB 2.048 34.702 32.500 0.257 0.000 1.154 216 K HN 0.561 nan 8.250 nan 0.000 0.425 217 I N 0.941 121.431 120.570 -0.134 0.000 2.582 217 I HA 0.740 4.913 4.170 0.006 0.000 0.292 217 I C 0.195 175.993 176.117 -0.533 0.000 1.066 217 I CA -0.209 60.830 61.300 -0.434 0.000 1.053 217 I CB 1.852 39.217 38.000 -1.058 0.000 1.241 217 I HN 0.811 nan 8.210 nan 0.000 0.421 218 G N 6.444 114.679 108.800 -0.942 0.000 3.166 218 G HA2 0.728 4.691 3.960 0.006 0.000 0.267 218 G HA3 0.728 4.691 3.960 0.006 0.000 0.267 218 G C -1.754 172.782 174.900 -0.607 0.000 1.256 218 G CA -0.628 43.695 45.100 -1.295 0.000 0.859 218 G HN 0.710 nan 8.290 nan 0.000 0.590 219 I N -1.106 119.113 120.570 -0.586 0.000 2.828 219 I HA 0.559 4.733 4.170 0.006 0.000 0.295 219 I C -1.648 174.012 176.117 -0.763 0.000 1.459 219 I CA -0.781 60.185 61.300 -0.556 0.000 1.015 219 I CB 2.158 39.766 38.000 -0.654 0.000 1.345 219 I HN 0.399 nan 8.210 nan 0.000 0.449 220 V N 6.736 126.176 119.914 -0.790 0.000 2.555 220 V HA 0.574 4.698 4.120 0.006 0.000 0.302 220 V C -1.048 174.579 176.094 -0.778 0.000 1.038 220 V CA -0.332 61.597 62.300 -0.618 0.000 0.887 220 V CB 1.712 33.378 31.823 -0.261 0.000 0.991 220 V HN 0.454 nan 8.190 nan 0.000 0.434 221 F N 3.821 123.782 119.950 0.017 0.000 2.520 221 F HA 0.481 5.011 4.527 0.006 0.000 0.322 221 F C 0.533 176.397 175.800 0.107 0.000 1.103 221 F CA -1.315 56.710 58.000 0.042 0.000 0.926 221 F CB 1.437 40.517 39.000 0.133 0.000 1.154 221 F HN 0.563 nan 8.300 nan 0.000 0.453 222 N N 2.867 121.734 118.700 0.279 0.000 2.508 222 N HA 0.209 4.952 4.740 0.006 0.000 0.264 222 N C -1.146 174.486 175.510 0.204 0.000 1.216 222 N CA -0.172 53.000 53.050 0.203 0.000 0.943 222 N CB 0.963 39.526 38.487 0.125 0.000 1.113 222 N HN 0.646 nan 8.380 nan 0.000 0.447 223 N N -0.407 118.426 118.700 0.222 0.000 2.308 223 N HA 0.388 5.132 4.740 0.006 0.000 0.283 223 N C -0.939 174.688 175.510 0.196 0.000 1.105 223 N CA -0.709 52.504 53.050 0.272 0.000 0.840 223 N CB 2.358 41.133 38.487 0.480 0.000 1.633 223 N HN 0.734 nan 8.380 nan 0.000 0.476 224 G N 0.122 108.960 108.800 0.064 0.000 2.453 224 G HA2 0.376 4.340 3.960 0.006 0.000 0.323 224 G HA3 0.376 4.340 3.960 0.006 0.000 0.323 224 G C -1.645 173.126 174.900 -0.216 0.000 1.198 224 G CA -0.267 44.702 45.100 -0.218 0.000 0.959 224 G HN 0.438 nan 8.290 nan 0.000 0.482 225 Y N 2.095 122.295 120.300 -0.167 0.000 2.477 225 Y HA 0.590 5.143 4.550 0.006 0.000 0.349 225 Y C -1.056 174.550 175.900 -0.491 0.000 0.977 225 Y CA -2.115 55.824 58.100 -0.270 0.000 1.214 225 Y CB -0.095 38.356 38.460 -0.015 0.000 1.124 225 Y HN 0.248 nan 8.280 nan 0.000 0.521 226 F N 4.226 123.974 119.950 -0.338 0.000 2.404 226 F HA 0.478 5.008 4.527 0.006 0.000 0.339 226 F C 0.150 175.561 175.800 -0.649 0.000 1.105 226 F CA -0.633 57.155 58.000 -0.354 0.000 1.087 226 F CB 1.119 40.028 39.000 -0.152 0.000 1.143 226 F HN 0.380 nan 8.300 nan 0.000 0.491 227 E N 3.872 123.882 120.200 -0.316 0.000 2.317 227 E HA 0.375 4.728 4.350 0.006 0.000 0.270 227 E C -2.666 173.866 176.600 -0.113 0.000 0.885 227 E CA -2.291 53.920 56.400 -0.315 0.000 0.760 227 E CB 2.539 32.005 29.700 -0.390 0.000 1.227 227 E HN 0.207 nan 8.360 nan 0.000 0.434 228 P HA 0.092 nan 4.420 nan 0.000 0.276 228 P C -0.349 176.942 177.300 -0.014 0.000 1.244 228 P CA -0.070 63.013 63.100 -0.028 0.000 0.801 228 P CB 1.190 32.882 31.700 -0.013 0.000 1.006 229 A N 1.270 124.092 122.820 0.003 0.000 2.030 229 A HA 0.118 4.441 4.320 0.006 0.000 0.215 229 A C 1.285 178.880 177.584 0.018 0.000 1.164 229 A CA 1.613 53.659 52.037 0.015 0.000 0.697 229 A CB -0.614 18.400 19.000 0.024 0.000 0.827 229 A HN 0.734 nan 8.150 nan 0.000 0.457 230 S N -1.907 113.804 115.700 0.017 0.000 3.359 230 S HA 0.670 5.143 4.470 0.006 0.000 0.323 230 S C -0.794 173.814 174.600 0.014 0.000 1.143 230 S CA -0.680 57.531 58.200 0.018 0.000 0.989 230 S CB 0.947 64.161 63.200 0.022 0.000 1.375 230 S HN 0.227 nan 8.310 nan 0.000 0.728 237 R N 1.987 122.486 120.500 -0.001 0.000 2.083 237 R HA -0.099 4.244 4.340 0.006 0.000 0.237 237 R C 2.126 178.450 176.300 0.040 0.000 1.137 237 R CA 2.046 58.150 56.100 0.006 0.000 0.951 237 R CB -0.242 30.026 30.300 -0.053 0.000 0.851 237 R HN 0.441 nan 8.270 nan 0.000 0.434 238 A N 0.300 123.139 122.820 0.030 0.000 1.917 238 A HA -0.162 4.162 4.320 0.006 0.000 0.219 238 A C 2.413 180.006 177.584 0.015 0.000 1.182 238 A CA 1.890 53.950 52.037 0.038 0.000 0.633 238 A CB -0.719 18.297 19.000 0.027 0.000 0.819 238 A HN 0.204 nan 8.150 nan 0.000 0.448 239 V N -0.342 119.571 119.914 -0.002 0.000 2.295 239 V HA -0.299 3.824 4.120 0.006 0.000 0.246 239 V C 2.614 178.740 176.094 0.053 0.000 1.049 239 V CA 2.346 64.642 62.300 -0.007 0.000 1.024 239 V CB -0.795 31.035 31.823 0.011 0.000 0.648 239 V HN 0.559 nan 8.190 nan 0.000 0.447 240 R N -1.039 119.518 120.500 0.095 0.000 2.112 240 R HA -0.260 4.083 4.340 0.006 0.000 0.242 240 R C 2.233 178.606 176.300 0.123 0.000 1.137 240 R CA 2.491 58.675 56.100 0.140 0.000 0.944 240 R CB -0.623 29.747 30.300 0.117 0.000 0.857 240 R HN 0.554 nan 8.270 nan 0.000 0.435 241 F N 0.719 120.655 119.950 -0.023 0.000 2.126 241 F HA -0.242 4.289 4.527 0.006 0.000 0.299 241 F C 2.151 177.897 175.800 -0.091 0.000 1.096 241 F CA 1.474 59.439 58.000 -0.060 0.000 1.255 241 F CB -0.018 38.911 39.000 -0.118 0.000 0.997 241 F HN -0.042 nan 8.300 nan 0.000 0.479 242 M N -0.624 118.833 119.600 -0.239 0.000 2.200 242 M HA -0.147 4.336 4.480 0.006 0.000 0.265 242 M C 2.242 178.242 176.300 -0.500 0.000 1.066 242 M CA 1.674 56.612 55.300 -0.603 0.000 1.127 242 M CB -1.770 30.145 32.600 -1.142 0.000 1.379 242 M HN 0.331 nan 8.290 nan 0.000 0.420 243 H N 0.851 119.782 119.070 -0.230 0.000 2.290 243 H HA -0.130 4.429 4.556 0.005 0.000 0.298 243 H C 1.975 177.213 175.328 -0.151 0.000 1.087 243 H CA 2.270 58.325 56.048 0.012 0.000 1.291 243 H CB -0.053 29.835 29.762 0.209 0.000 1.369 243 H HN 0.431 nan 8.280 nan 0.000 0.492 244 Q N -1.488 118.153 119.800 -0.264 0.000 2.124 244 Q HA -0.130 4.213 4.340 0.006 0.000 0.202 244 Q C 1.862 177.679 176.000 -0.304 0.000 0.977 244 Q CA 1.476 57.100 55.803 -0.299 0.000 0.850 244 Q CB -0.114 28.541 28.738 -0.140 0.000 0.901 244 Q HN 0.455 nan 8.270 nan 0.000 0.429 245 F N 1.023 120.597 119.950 -0.627 0.000 2.188 245 F HA 0.056 4.586 4.527 0.006 0.000 0.289 245 F C 1.891 177.439 175.800 -0.419 0.000 1.082 245 F CA 0.847 58.534 58.000 -0.522 0.000 1.282 245 F CB -0.265 38.202 39.000 -0.888 0.000 1.060 245 F HN -0.055 nan 8.300 nan 0.000 0.493 246 N N 0.488 118.722 118.700 -0.778 0.000 2.354 246 N HA -0.078 4.666 4.740 0.006 0.000 0.179 246 N C 0.025 175.093 175.510 -0.737 0.000 1.021 246 N CA 0.374 52.709 53.050 -1.192 0.000 0.887 246 N CB -0.154 37.894 38.487 -0.731 0.000 0.974 246 N HN 0.252 nan 8.380 nan 0.000 0.437 247 N N -0.340 118.117 118.700 -0.405 0.000 2.604 247 N HA 0.051 4.795 4.740 0.006 0.000 0.297 247 N C 1.112 176.417 175.510 -0.342 0.000 1.266 247 N CA -0.445 52.450 53.050 -0.259 0.000 0.961 247 N CB -0.204 38.144 38.487 -0.232 0.000 1.166 247 N HN 0.067 nan 8.380 nan 0.000 0.601 248 Y N -0.698 119.527 120.300 -0.124 0.000 2.228 248 Y HA -0.034 4.519 4.550 0.006 0.000 0.285 248 Y C -1.196 174.446 175.900 -0.430 0.000 1.178 248 Y CA 1.091 58.941 58.100 -0.417 0.000 1.202 248 Y CB -2.288 36.041 38.460 -0.218 0.000 0.974 248 Y HN 0.440 nan 8.280 nan 0.000 0.527 249 P HA -0.192 nan 4.420 nan 0.000 0.219 249 P C 1.856 179.030 177.300 -0.209 0.000 1.146 249 P CA 1.371 64.347 63.100 -0.206 0.000 0.808 249 P CB -0.135 31.421 31.700 -0.240 0.000 0.779 250 L N -1.855 119.197 121.223 -0.286 0.000 2.081 250 L HA -0.154 4.189 4.340 0.006 0.000 0.212 250 L C 1.780 178.349 176.870 -0.501 0.000 1.080 250 L CA 2.069 56.710 54.840 -0.331 0.000 0.754 250 L CB -0.978 40.810 42.059 -0.452 0.000 0.893 250 L HN -0.115 nan 8.230 nan 0.000 0.433 251 F N -2.292 117.510 119.950 -0.246 0.000 2.559 251 F HA 0.150 4.680 4.527 0.006 0.000 0.286 251 F C 2.003 177.620 175.800 -0.306 0.000 1.108 251 F CA 0.243 58.089 58.000 -0.256 0.000 1.436 251 F CB -0.220 38.590 39.000 -0.316 0.000 1.130 251 F HN -0.145 nan 8.300 nan 0.000 0.584 252 L N -0.361 120.684 121.223 -0.298 0.000 2.270 252 L HA -0.062 4.282 4.340 0.006 0.000 0.210 252 L C 1.878 178.447 176.870 -0.501 0.000 1.104 252 L CA 0.726 55.323 54.840 -0.405 0.000 0.804 252 L CB -0.504 41.173 42.059 -0.636 0.000 0.937 252 L HN 0.158 nan 8.230 nan 0.000 0.450 253 N N 0.159 118.664 118.700 -0.325 0.000 2.058 253 N HA -0.133 4.611 4.740 0.006 0.000 0.191 253 N C -0.944 174.540 175.510 -0.043 0.000 1.037 253 N CA 1.490 54.544 53.050 0.005 0.000 0.848 253 N CB -0.562 38.005 38.487 0.133 0.000 1.021 253 N HN 0.041 nan 8.380 nan 0.000 0.422 254 P HA -0.145 nan 4.420 nan 0.000 0.214 254 P C 1.190 178.423 177.300 -0.112 0.000 1.163 254 P CA 1.252 64.227 63.100 -0.208 0.000 0.889 254 P CB 0.040 31.529 31.700 -0.351 0.000 0.790 255 I N -2.911 117.583 120.570 -0.126 0.000 2.179 255 I HA -0.267 3.907 4.170 0.006 0.000 0.242 255 I C 2.191 178.168 176.117 -0.234 0.000 1.088 255 I CA 1.701 62.893 61.300 -0.180 0.000 1.357 255 I CB -0.533 37.328 38.000 -0.231 0.000 1.051 255 I HN -0.056 nan 8.210 nan 0.000 0.409 256 Y N 0.157 120.436 120.300 -0.037 0.000 2.397 256 Y HA 0.050 4.604 4.550 0.005 0.000 0.292 256 Y C 2.311 178.261 175.900 0.084 0.000 1.115 256 Y CA 0.765 58.894 58.100 0.048 0.000 1.208 256 Y CB 0.023 38.558 38.460 0.124 0.000 1.046 256 Y HN -0.022 nan 8.280 nan 0.000 0.552 257 R N -1.372 119.257 120.500 0.216 0.000 2.373 257 R HA 0.292 4.636 4.340 0.006 0.000 0.221 257 R C 1.139 177.489 176.300 0.083 0.000 0.893 257 R CA 0.630 56.829 56.100 0.164 0.000 1.049 257 R CB 0.758 31.182 30.300 0.206 0.000 1.119 257 R HN 0.297 nan 8.270 nan 0.000 0.535 258 G N 1.712 110.534 108.800 0.037 0.000 2.132 258 G HA2 -0.239 3.724 3.960 0.006 0.000 0.234 258 G HA3 -0.239 3.724 3.960 0.006 0.000 0.234 258 G C -0.421 174.481 174.900 0.004 0.000 0.989 258 G CA 0.469 45.573 45.100 0.008 0.000 0.676 258 G HN 0.373 nan 8.290 nan 0.000 0.522 259 D N -1.930 118.466 120.400 -0.005 0.000 2.639 259 D HA 0.511 5.154 4.640 0.006 0.000 0.271 259 D C -0.284 175.973 176.300 -0.072 0.000 1.254 259 D CA -0.668 53.342 54.000 0.017 0.000 0.810 259 D CB 0.609 41.479 40.800 0.116 0.000 1.351 259 D HN -0.045 nan 8.370 nan 0.000 0.427 260 Y N 0.418 120.791 120.300 0.122 0.000 2.457 260 Y HA 0.275 4.828 4.550 0.006 0.000 0.341 260 Y C -1.422 174.504 175.900 0.043 0.000 1.240 260 Y CA -0.925 57.193 58.100 0.030 0.000 1.437 260 Y CB -0.139 38.292 38.460 -0.049 0.000 1.328 260 Y HN 0.099 nan 8.280 nan 0.000 0.588 261 P HA -0.041 nan 4.420 nan 0.000 0.269 261 P C 0.593 177.971 177.300 0.129 0.000 1.215 261 P CA 0.019 63.201 63.100 0.137 0.000 0.780 261 P CB 0.626 32.377 31.700 0.085 0.000 0.898 262 E N 1.362 121.626 120.200 0.108 0.000 2.110 262 E HA -0.164 4.190 4.350 0.006 0.000 0.193 262 E C 1.328 177.987 176.600 0.098 0.000 0.988 262 E CA 1.179 57.635 56.400 0.094 0.000 0.804 262 E CB -0.219 29.527 29.700 0.077 0.000 0.745 262 E HN 0.373 nan 8.360 nan 0.000 0.458 263 L N 0.086 121.383 121.223 0.124 0.000 2.341 263 L HA -0.058 4.286 4.340 0.006 0.000 0.214 263 L C 2.377 179.415 176.870 0.279 0.000 1.115 263 L CA 0.052 55.011 54.840 0.198 0.000 0.820 263 L CB -0.017 42.200 42.059 0.263 0.000 0.944 263 L HN 0.067 nan 8.230 nan 0.000 0.452 264 V N 0.485 120.504 119.914 0.174 0.000 2.295 264 V HA -0.284 3.839 4.120 0.006 0.000 0.246 264 V C 2.436 178.554 176.094 0.040 0.000 1.049 264 V CA 1.662 64.056 62.300 0.157 0.000 1.024 264 V CB -0.340 31.547 31.823 0.107 0.000 0.648 264 V HN 0.338 nan 8.190 nan 0.000 0.447 265 L N -0.133 121.093 121.223 0.004 0.000 2.079 265 L HA -0.234 4.109 4.340 0.006 0.000 0.210 265 L C 2.608 179.419 176.870 -0.098 0.000 1.081 265 L CA 2.047 56.839 54.840 -0.080 0.000 0.752 265 L CB -0.615 41.451 42.059 0.012 0.000 0.896 265 L HN 0.449 nan 8.230 nan 0.000 0.433 266 E N 0.006 120.201 120.200 -0.009 0.000 2.077 266 E HA -0.275 4.078 4.350 0.006 0.000 0.193 266 E C 2.124 178.694 176.600 -0.050 0.000 0.989 266 E CA 1.434 57.820 56.400 -0.023 0.000 0.800 266 E CB -0.065 29.652 29.700 0.028 0.000 0.746 266 E HN 0.405 nan 8.360 nan 0.000 0.452 267 F N 0.274 120.126 119.950 -0.163 0.000 2.187 267 F HA 0.130 4.660 4.527 0.005 0.000 0.295 267 F C 1.624 177.178 175.800 -0.410 0.000 1.091 267 F CA 1.572 59.435 58.000 -0.229 0.000 1.308 267 F CB 0.001 38.943 39.000 -0.097 0.000 1.030 267 F HN 0.035 nan 8.300 nan 0.000 0.487 268 A N -0.477 121.901 122.820 -0.736 0.000 2.585 268 A HA 0.259 4.583 4.320 0.006 0.000 0.266 268 A C 1.834 178.780 177.584 -1.063 0.000 1.178 268 A CA 0.127 51.410 52.037 -1.255 0.000 0.966 268 A CB -0.554 17.438 19.000 -1.680 0.000 1.170 268 A HN 0.344 nan 8.150 nan 0.000 0.558 269 R N 0.609 120.680 120.500 -0.715 0.000 2.103 269 R HA -0.152 4.191 4.340 0.006 0.000 0.242 269 R C 1.641 177.625 176.300 -0.527 0.000 1.142 269 R CA 1.975 57.770 56.100 -0.508 0.000 0.960 269 R CB -0.124 30.002 30.300 -0.289 0.000 0.858 269 R HN 0.343 nan 8.270 nan 0.000 0.439 270 E N -0.339 119.434 120.200 -0.712 0.000 2.338 270 E HA -0.158 4.195 4.350 0.006 0.000 0.197 270 E C 0.846 177.070 176.600 -0.627 0.000 1.007 270 E CA 0.886 56.917 56.400 -0.615 0.000 0.849 270 E CB 0.090 29.410 29.700 -0.633 0.000 0.774 270 E HN 0.520 nan 8.360 nan 0.000 0.506 271 Y N -0.694 119.194 120.300 -0.687 0.000 2.478 271 Y HA 0.231 4.785 4.550 0.006 0.000 0.261 271 Y C 1.127 176.786 175.900 -0.401 0.000 1.127 271 Y CA -0.166 57.472 58.100 -0.770 0.000 1.288 271 Y CB 0.030 37.934 38.460 -0.928 0.000 1.084 271 Y HN -0.136 nan 8.280 nan 0.000 0.530 272 L N 1.770 122.813 121.223 -0.299 0.000 2.421 272 L HA 0.316 4.660 4.340 0.006 0.000 0.263 272 L C -2.118 174.697 176.870 -0.093 0.000 1.122 272 L CA -2.061 52.634 54.840 -0.242 0.000 0.804 272 L CB 0.658 42.398 42.059 -0.532 0.000 1.150 272 L HN -0.158 nan 8.230 nan 0.000 0.457 273 P HA -0.055 nan 4.420 nan 0.000 0.266 273 P C 0.243 177.585 177.300 0.070 0.000 1.195 273 P CA 0.063 63.173 63.100 0.016 0.000 0.768 273 P CB 0.508 32.204 31.700 -0.006 0.000 0.838 274 E N 2.413 122.643 120.200 0.050 0.000 2.118 274 E HA -0.232 4.122 4.350 0.006 0.000 0.195 274 E C -0.011 176.605 176.600 0.027 0.000 0.992 274 E CA 1.338 57.764 56.400 0.043 0.000 0.804 274 E CB -0.107 29.603 29.700 0.016 0.000 0.741 274 E HN 0.466 nan 8.360 nan 0.000 0.458 275 N N -0.205 118.495 118.700 -0.000 0.000 2.538 275 N HA 0.062 4.805 4.740 0.006 0.000 0.291 275 N C 0.217 175.661 175.510 -0.110 0.000 1.323 275 N CA -0.236 52.770 53.050 -0.074 0.000 0.934 275 N CB 0.406 38.865 38.487 -0.046 0.000 1.255 275 N HN 0.267 nan 8.380 nan 0.000 0.509 276 Y N -0.001 120.239 120.300 -0.100 0.000 2.256 276 Y HA -0.063 4.490 4.550 0.005 0.000 0.288 276 Y C 1.864 177.778 175.900 0.022 0.000 1.155 276 Y CA 1.074 59.044 58.100 -0.217 0.000 1.203 276 Y CB -0.013 38.164 38.460 -0.471 0.000 0.980 276 Y HN -0.045 nan 8.280 nan 0.000 0.530 277 K N 0.393 120.260 120.400 -0.887 0.000 2.365 277 K HA -0.126 4.197 4.320 0.006 0.000 0.199 277 K C 0.883 177.379 176.600 -0.174 0.000 1.045 277 K CA 1.046 57.005 56.287 -0.546 0.000 0.962 277 K CB -0.118 32.008 32.500 -0.624 0.000 0.759 277 K HN 0.370 nan 8.250 nan 0.000 0.469 278 D N 1.323 121.653 120.400 -0.117 0.000 2.218 278 D HA -0.150 4.493 4.640 0.006 0.000 0.204 278 D C 0.942 177.255 176.300 0.023 0.000 0.976 278 D CA 1.064 55.042 54.000 -0.036 0.000 0.853 278 D CB -0.039 40.749 40.800 -0.020 0.000 0.939 278 D HN 0.233 nan 8.370 nan 0.000 0.481 279 D N -0.480 119.979 120.400 0.100 0.000 2.349 279 D HA -0.001 4.642 4.640 0.006 0.000 0.215 279 D C 1.892 178.238 176.300 0.075 0.000 1.016 279 D CA 0.057 54.131 54.000 0.122 0.000 0.870 279 D CB 0.148 41.099 40.800 0.251 0.000 0.917 279 D HN 0.163 nan 8.370 nan 0.000 0.524 280 M N 0.707 120.347 119.600 0.067 0.000 2.200 280 M HA -0.093 4.390 4.480 0.006 0.000 0.265 280 M C 2.260 178.562 176.300 0.003 0.000 1.066 280 M CA 0.857 56.177 55.300 0.032 0.000 1.127 280 M CB -0.690 31.923 32.600 0.022 0.000 1.379 280 M HN -0.009 nan 8.290 nan 0.000 0.420 281 S N -0.045 115.656 115.700 0.001 0.000 2.402 281 S HA -0.138 4.335 4.470 0.006 0.000 0.229 281 S C 1.628 176.225 174.600 -0.006 0.000 1.021 281 S CA 1.195 59.393 58.200 -0.003 0.000 0.974 281 S CB -0.394 62.804 63.200 -0.004 0.000 0.800 281 S HN 0.421 nan 8.310 nan 0.000 0.484 282 E N 1.430 121.628 120.200 -0.003 0.000 2.152 282 E HA 0.176 4.530 4.350 0.006 0.000 0.192 282 E C 1.830 178.422 176.600 -0.013 0.000 0.983 282 E CA 0.775 57.170 56.400 -0.008 0.000 0.818 282 E CB -0.437 29.262 29.700 -0.002 0.000 0.758 282 E HN 0.575 nan 8.360 nan 0.000 0.467 283 I N 1.166 121.730 120.570 -0.010 0.000 2.454 283 I HA -0.258 3.916 4.170 0.006 0.000 0.254 283 I C 1.721 177.832 176.117 -0.009 0.000 1.156 283 I CA 1.034 62.333 61.300 -0.002 0.000 1.433 283 I CB -0.148 37.837 38.000 -0.025 0.000 1.082 283 I HN 0.124 nan 8.210 nan 0.000 0.432 284 Q N 0.611 120.392 119.800 -0.031 0.000 2.482 284 Q HA -0.087 4.257 4.340 0.006 0.000 0.209 284 Q C 0.400 176.362 176.000 -0.063 0.000 0.961 284 Q CA -0.000 55.769 55.803 -0.057 0.000 0.945 284 Q CB -0.204 28.513 28.738 -0.035 0.000 1.012 284 Q HN 0.296 nan 8.270 nan 0.000 0.515 285 E N 2.923 123.093 120.200 -0.050 0.000 3.131 285 E HA -0.166 4.187 4.350 0.006 0.000 0.258 285 E C -0.307 176.248 176.600 -0.076 0.000 0.901 285 E CA 0.514 56.877 56.400 -0.062 0.000 0.964 285 E CB 0.246 29.894 29.700 -0.086 0.000 0.903 285 E HN -0.034 nan 8.360 nan 0.000 0.537 286 K N 5.540 125.905 120.400 -0.058 0.000 2.447 286 K HA 0.054 4.378 4.320 0.006 0.000 0.281 286 K C 0.195 176.766 176.600 -0.048 0.000 1.031 286 K CA -0.101 56.157 56.287 -0.050 0.000 1.019 286 K CB 0.012 32.510 32.500 -0.003 0.000 0.918 286 K HN 0.616 nan 8.250 nan 0.000 0.476 287 I N 0.491 121.029 120.570 -0.054 0.000 2.822 287 I HA 0.295 4.469 4.170 0.006 0.000 0.312 287 I C -0.064 176.077 176.117 0.039 0.000 1.011 287 I CA -0.804 60.473 61.300 -0.038 0.000 1.105 287 I CB 1.644 39.615 38.000 -0.050 0.000 1.291 287 I HN 0.484 nan 8.210 nan 0.000 0.474 288 D N 1.841 122.268 120.400 0.045 0.000 2.380 288 D HA 0.202 4.845 4.640 0.006 0.000 0.212 288 D C -0.153 176.373 176.300 0.377 0.000 1.021 288 D CA 1.175 55.302 54.000 0.212 0.000 0.884 288 D CB 0.538 41.506 40.800 0.281 0.000 1.001 288 D HN 0.569 nan 8.370 nan 0.000 0.506 289 F N -1.640 118.409 119.950 0.165 0.000 2.741 289 F HA 0.596 5.126 4.527 0.006 0.000 0.313 289 F C -1.584 174.336 175.800 0.199 0.000 1.153 289 F CA -1.356 56.776 58.000 0.220 0.000 0.931 289 F CB 1.244 40.463 39.000 0.365 0.000 1.335 289 F HN -0.401 nan 8.300 nan 0.000 0.460 290 V N 1.550 121.690 119.914 0.378 0.000 2.444 290 V HA 0.741 4.864 4.120 0.006 0.000 0.294 290 V C 0.162 176.488 176.094 0.386 0.000 1.022 290 V CA -0.475 61.975 62.300 0.250 0.000 0.850 290 V CB 1.413 33.391 31.823 0.257 0.000 0.992 290 V HN 1.149 nan 8.190 nan 0.000 0.426 291 G N 5.038 113.983 108.800 0.243 0.000 2.356 291 G HA2 0.662 4.625 3.960 0.006 0.000 0.298 291 G HA3 0.662 4.625 3.960 0.006 0.000 0.298 291 G C -0.890 174.125 174.900 0.192 0.000 1.145 291 G CA -0.460 44.801 45.100 0.268 0.000 0.850 291 G HN 0.585 nan 8.290 nan 0.000 0.487 292 L N 2.396 123.763 121.223 0.240 0.000 2.333 292 L HA 0.368 4.711 4.340 0.006 0.000 0.280 292 L C -0.665 176.349 176.870 0.240 0.000 1.004 292 L CA -1.192 53.812 54.840 0.273 0.000 0.820 292 L CB 1.893 44.130 42.059 0.296 0.000 1.247 292 L HN 0.356 nan 8.230 nan 0.000 0.416 293 N N 2.169 121.014 118.700 0.242 0.000 2.479 293 N HA 0.429 5.172 4.740 0.006 0.000 0.285 293 N C -1.314 174.378 175.510 0.302 0.000 1.075 293 N CA -0.176 53.004 53.050 0.216 0.000 0.967 293 N CB 1.463 40.081 38.487 0.219 0.000 1.137 293 N HN 0.421 nan 8.380 nan 0.000 0.472 294 Y N 1.381 121.711 120.300 0.051 0.000 2.433 294 Y HA 0.337 4.890 4.550 0.005 0.000 0.337 294 Y C -0.942 174.905 175.900 -0.088 0.000 1.026 294 Y CA -0.529 57.635 58.100 0.106 0.000 1.037 294 Y CB 0.883 39.456 38.460 0.189 0.000 1.245 294 Y HN 0.589 nan 8.280 nan 0.000 0.443 295 Y N 1.905 121.781 120.300 -0.707 0.000 2.731 295 Y HA 0.365 4.918 4.550 0.005 0.000 0.269 295 Y C 0.673 176.326 175.900 -0.413 0.000 1.156 295 Y CA 0.556 58.478 58.100 -0.297 0.000 1.191 295 Y CB 1.122 39.521 38.460 -0.101 0.000 1.382 295 Y HN 0.501 nan 8.280 nan 0.000 0.477 296 S N -0.702 114.567 115.700 -0.719 0.000 2.588 296 S HA 0.754 5.227 4.470 0.006 0.000 0.269 296 S C -0.861 173.545 174.600 -0.324 0.000 1.157 296 S CA -0.150 57.876 58.200 -0.290 0.000 0.824 296 S CB 1.353 64.407 63.200 -0.243 0.000 1.126 296 S HN 0.350 nan 8.310 nan 0.000 0.464 297 G N 1.072 109.724 108.800 -0.247 0.000 2.498 297 G HA2 0.749 4.713 3.960 0.006 0.000 0.312 297 G HA3 0.749 4.713 3.960 0.006 0.000 0.312 297 G C -1.737 172.822 174.900 -0.568 0.000 1.230 297 G CA -0.473 44.481 45.100 -0.243 0.000 0.968 297 G HN 0.719 nan 8.290 nan 0.000 0.481 298 H N -0.241 118.796 119.070 -0.056 0.000 2.996 298 H HA 0.392 4.952 4.556 0.005 0.000 0.368 298 H C -1.351 174.036 175.328 0.098 0.000 1.185 298 H CA -0.545 55.581 56.048 0.130 0.000 1.160 298 H CB 2.555 32.560 29.762 0.406 0.000 1.820 298 H HN 0.459 nan 8.280 nan 0.000 0.547 299 L N 2.300 123.677 121.223 0.256 0.000 2.317 299 L HA 0.550 4.894 4.340 0.006 0.000 0.281 299 L C -1.006 175.939 176.870 0.125 0.000 1.024 299 L CA -0.441 54.475 54.840 0.125 0.000 0.810 299 L CB 1.326 43.439 42.059 0.091 0.000 1.240 299 L HN 0.378 nan 8.230 nan 0.000 0.427 300 V N 4.468 124.400 119.914 0.030 0.000 2.925 300 V HA 0.666 4.789 4.120 0.006 0.000 0.311 300 V C -0.897 175.168 176.094 -0.048 0.000 1.104 300 V CA -0.726 61.531 62.300 -0.070 0.000 0.954 300 V CB 2.361 34.102 31.823 -0.137 0.000 1.022 300 V HN 0.893 nan 8.190 nan 0.000 0.427 301 K N 2.635 122.996 120.400 -0.066 0.000 2.512 301 K HA 0.653 4.976 4.320 0.006 0.000 0.263 301 K C -1.199 175.404 176.600 0.005 0.000 0.966 301 K CA -0.745 55.539 56.287 -0.005 0.000 0.851 301 K CB 2.198 34.703 32.500 0.008 0.000 1.395 301 K HN 0.382 nan 8.250 nan 0.000 0.440 302 F N 2.148 122.048 119.950 -0.084 0.000 2.484 302 F HA 0.328 4.858 4.527 0.005 0.000 0.360 302 F C -0.686 175.069 175.800 -0.075 0.000 1.101 302 F CA 0.524 58.468 58.000 -0.093 0.000 1.251 302 F CB 0.949 39.903 39.000 -0.077 0.000 1.132 302 F HN 0.749 nan 8.300 nan 0.000 0.570 303 D N 7.952 127.777 120.400 -0.959 0.000 2.333 303 D HA 0.297 4.941 4.640 0.006 0.000 0.225 303 D C -3.106 172.743 176.300 -0.752 0.000 1.345 303 D CA -1.429 52.153 54.000 -0.697 0.000 0.971 303 D CB 1.634 42.245 40.800 -0.314 0.000 1.451 303 D HN 0.206 nan 8.370 nan 0.000 0.561 309 K N -0.741 119.481 120.400 -0.297 0.000 3.230 309 K HA -0.155 4.168 4.320 0.006 0.000 0.285 309 K C -0.524 175.886 176.600 -0.317 0.000 1.196 309 K CA 1.136 57.239 56.287 -0.307 0.000 0.838 309 K CB -2.028 30.378 32.500 -0.157 0.000 1.262 309 K HN 0.576 nan 8.250 nan 0.000 0.492 310 V N 0.197 119.942 119.914 -0.282 0.000 2.760 310 V HA 0.483 4.606 4.120 0.006 0.000 0.309 310 V C -0.431 175.527 176.094 -0.227 0.000 1.077 310 V CA -0.698 61.457 62.300 -0.242 0.000 0.910 310 V CB 1.999 33.676 31.823 -0.244 0.000 1.008 310 V HN 0.199 nan 8.190 nan 0.000 0.424 311 S N 3.211 118.776 115.700 -0.224 0.000 2.548 311 S HA 0.810 5.283 4.470 0.006 0.000 0.286 311 S C -1.165 173.324 174.600 -0.185 0.000 1.098 311 S CA -0.406 57.711 58.200 -0.137 0.000 0.930 311 S CB 1.060 64.220 63.200 -0.067 0.000 1.070 311 S HN 0.348 nan 8.310 nan 0.000 0.480 312 F N 2.301 122.260 119.950 0.015 0.000 2.384 312 F HA 0.531 5.061 4.527 0.006 0.000 0.338 312 F C 0.230 176.063 175.800 0.055 0.000 1.103 312 F CA -0.445 57.587 58.000 0.054 0.000 1.157 312 F CB 1.331 40.372 39.000 0.068 0.000 1.167 312 F HN 0.210 nan 8.300 nan 0.000 0.529 313 V N 1.670 121.728 119.914 0.240 0.000 2.444 313 V HA 0.488 4.611 4.120 0.006 0.000 0.294 313 V C 0.088 176.286 176.094 0.173 0.000 1.022 313 V CA -1.074 61.322 62.300 0.160 0.000 0.850 313 V CB 0.953 32.834 31.823 0.096 0.000 0.992 313 V HN 0.834 nan 8.190 nan 0.000 0.426 314 E N 4.817 125.104 120.200 0.144 0.000 2.414 314 E HA 0.405 4.759 4.350 0.006 0.000 0.263 314 E C 0.017 176.680 176.600 0.104 0.000 1.000 314 E CA 0.001 56.478 56.400 0.128 0.000 0.914 314 E CB 0.552 30.314 29.700 0.103 0.000 0.948 314 E HN 0.706 nan 8.360 nan 0.000 0.444 315 R N 1.302 121.864 120.500 0.103 0.000 2.875 315 R HA 0.348 4.691 4.340 0.006 0.000 0.251 315 R C 0.089 176.438 176.300 0.081 0.000 1.123 315 R CA -0.866 55.285 56.100 0.084 0.000 1.064 315 R CB 1.161 31.509 30.300 0.081 0.000 1.205 315 R HN 0.707 nan 8.270 nan 0.000 0.503 316 D N 0.429 120.873 120.400 0.072 0.000 2.083 316 D HA 0.076 4.720 4.640 0.006 0.000 0.225 316 D C 0.430 176.781 176.300 0.085 0.000 0.974 316 D CA 0.798 54.841 54.000 0.072 0.000 0.906 316 D CB -0.014 40.823 40.800 0.061 0.000 1.028 316 D HN 0.103 nan 8.370 nan 0.000 0.446 317 L N 0.007 121.281 121.223 0.085 0.000 0.815 317 L HA -0.189 4.154 4.340 0.006 0.000 0.360 317 L C -2.315 174.626 176.870 0.118 0.000 1.005 317 L CA 0.065 54.967 54.840 0.103 0.000 1.215 317 L CB -1.420 40.707 42.059 0.113 0.000 0.037 317 L HN 0.161 nan 8.230 nan 0.000 0.170 318 P HA 0.268 nan 4.420 nan 0.000 0.269 318 P C -0.599 176.819 177.300 0.196 0.000 1.215 318 P CA 0.075 63.273 63.100 0.164 0.000 0.780 318 P CB 0.684 32.497 31.700 0.188 0.000 0.898 319 K N 0.183 120.699 120.400 0.194 0.000 2.435 319 K HA 0.480 4.804 4.320 0.006 0.000 0.251 319 K C 0.272 176.962 176.600 0.150 0.000 0.954 319 K CA -0.718 55.670 56.287 0.168 0.000 0.820 319 K CB 1.837 34.408 32.500 0.118 0.000 1.292 319 K HN 0.472 nan 8.250 nan 0.000 0.436 320 T N -1.883 112.661 114.554 -0.016 0.000 2.771 320 T HA 0.265 4.619 4.350 0.006 0.000 0.290 320 T C 1.354 175.877 174.700 -0.295 0.000 1.005 320 T CA -0.132 61.746 62.100 -0.370 0.000 0.944 320 T CB 1.007 69.451 68.868 -0.707 0.000 1.147 320 T HN 0.562 nan 8.240 nan 0.000 0.534 321 A N 0.241 122.800 122.820 -0.435 0.000 2.131 321 A HA -0.005 4.318 4.320 0.006 0.000 0.220 321 A C 2.223 179.593 177.584 -0.358 0.000 1.158 321 A CA 1.156 53.012 52.037 -0.302 0.000 0.665 321 A CB -0.918 17.901 19.000 -0.303 0.000 0.795 321 A HN 0.765 nan 8.150 nan 0.000 0.460 322 M N -1.699 117.554 119.600 -0.579 0.000 2.558 322 M HA 0.129 4.612 4.480 0.006 0.000 0.255 322 M C 1.549 177.607 176.300 -0.403 0.000 1.113 322 M CA 0.962 55.835 55.300 -0.712 0.000 1.097 322 M CB -1.159 30.386 32.600 -1.758 0.000 1.426 322 M HN 0.788 nan 8.290 nan 0.000 0.488 323 G N 0.048 108.718 108.800 -0.216 0.000 2.143 323 G HA2 -0.194 3.769 3.960 0.006 0.000 0.248 323 G HA3 -0.194 3.769 3.960 0.006 0.000 0.248 323 G C -0.634 174.371 174.900 0.174 0.000 0.991 323 G CA -0.252 44.848 45.100 0.000 0.000 0.689 323 G HN 0.428 nan 8.290 nan 0.000 0.522 324 W N 1.937 123.236 121.300 -0.001 0.000 2.335 324 W HA 0.556 5.219 4.660 0.005 0.000 0.306 324 W C 0.654 177.191 176.519 0.030 0.000 1.216 324 W CA -1.751 55.599 57.345 0.008 0.000 1.237 324 W CB 0.116 29.583 29.460 0.011 0.000 1.243 324 W HN 0.286 nan 8.180 nan 0.000 0.493 325 E N 2.680 123.011 120.200 0.219 0.000 2.442 325 E HA 0.066 4.419 4.350 0.006 0.000 0.262 325 E C -0.180 176.570 176.600 0.251 0.000 1.004 325 E CA 0.135 56.642 56.400 0.180 0.000 0.928 325 E CB 0.885 30.643 29.700 0.097 0.000 0.937 325 E HN 0.264 nan 8.360 nan 0.000 0.446 326 I N 3.239 123.994 120.570 0.308 0.000 2.282 326 I HA 0.070 4.243 4.170 0.006 0.000 0.290 326 I C -0.633 175.671 176.117 0.312 0.000 1.090 326 I CA -0.469 61.088 61.300 0.429 0.000 1.231 326 I CB 0.554 38.846 38.000 0.486 0.000 1.434 326 I HN 0.209 nan 8.210 nan 0.000 0.487 327 V N 8.348 128.470 119.914 0.347 0.000 2.235 327 V HA 0.198 4.322 4.120 0.006 0.000 0.266 327 V C -1.692 174.540 176.094 0.230 0.000 1.055 327 V CA -1.157 61.310 62.300 0.278 0.000 0.844 327 V CB 0.807 32.828 31.823 0.330 0.000 1.097 327 V HN 0.524 nan 8.190 nan 0.000 0.453 328 P HA -0.187 nan 4.420 nan 0.000 0.219 328 P C 1.558 178.696 177.300 -0.271 0.000 1.146 328 P CA 1.056 63.783 63.100 -0.622 0.000 0.808 328 P CB 0.277 31.625 31.700 -0.587 0.000 0.779 329 E N -0.247 119.893 120.200 -0.100 0.000 2.516 329 E HA -0.043 4.310 4.350 0.006 0.000 0.199 329 E C 1.821 178.297 176.600 -0.207 0.000 1.069 329 E CA 1.152 57.509 56.400 -0.072 0.000 0.876 329 E CB -1.195 28.499 29.700 -0.010 0.000 0.843 329 E HN 0.194 nan 8.360 nan 0.000 0.530 330 G N 1.612 110.242 108.800 -0.282 0.000 2.448 330 G HA2 -0.146 3.818 3.960 0.006 0.000 0.218 330 G HA3 -0.146 3.818 3.960 0.006 0.000 0.218 330 G C 1.524 175.996 174.900 -0.713 0.000 1.135 330 G CA 0.303 45.066 45.100 -0.563 0.000 0.784 330 G HN 0.340 nan 8.290 nan 0.000 0.543 331 I N -0.832 119.296 120.570 -0.737 0.000 2.761 331 I HA 0.036 4.210 4.170 0.006 0.000 0.261 331 I C 2.229 178.301 176.117 -0.075 0.000 1.198 331 I CA 0.568 61.596 61.300 -0.454 0.000 1.482 331 I CB 0.092 38.049 38.000 -0.071 0.000 1.100 331 I HN 0.358 nan 8.210 nan 0.000 0.445 332 Y N -0.301 119.908 120.300 -0.150 0.000 2.206 332 Y HA -0.258 4.295 4.550 0.005 0.000 0.292 332 Y C 2.224 178.078 175.900 -0.077 0.000 1.123 332 Y CA 1.499 59.552 58.100 -0.079 0.000 1.142 332 Y CB -0.673 37.748 38.460 -0.066 0.000 1.006 332 Y HN 0.292 nan 8.280 nan 0.000 0.518 333 W N 0.934 121.982 121.300 -0.421 0.000 2.318 333 W HA -0.292 4.371 4.660 0.005 0.000 0.313 333 W C 2.020 178.361 176.519 -0.297 0.000 1.221 333 W CA 2.427 59.480 57.345 -0.486 0.000 1.266 333 W CB -0.466 28.605 29.460 -0.647 0.000 1.150 333 W HN 0.252 nan 8.180 nan 0.000 0.496 334 I N 0.152 120.751 120.570 0.048 0.000 2.439 334 I HA -0.198 3.975 4.170 0.006 0.000 0.251 334 I C 2.234 178.325 176.117 -0.044 0.000 1.139 334 I CA 1.451 62.836 61.300 0.142 0.000 1.438 334 I CB -0.519 37.711 38.000 0.383 0.000 1.085 334 I HN 0.001 nan 8.210 nan 0.000 0.427 335 L N -0.240 120.911 121.223 -0.120 0.000 2.056 335 L HA -0.161 4.182 4.340 0.006 0.000 0.207 335 L C 2.487 179.204 176.870 -0.254 0.000 1.078 335 L CA 0.989 55.749 54.840 -0.133 0.000 0.749 335 L CB -0.630 41.392 42.059 -0.063 0.000 0.901 335 L HN 0.070 nan 8.230 nan 0.000 0.433 336 K N 0.186 120.322 120.400 -0.439 0.000 2.001 336 K HA -0.171 4.152 4.320 0.006 0.000 0.208 336 K C 2.116 178.461 176.600 -0.425 0.000 1.048 336 K CA 1.128 57.130 56.287 -0.476 0.000 0.932 336 K CB -0.246 31.834 32.500 -0.700 0.000 0.715 336 K HN -0.014 nan 8.250 nan 0.000 0.437 337 K N 1.302 121.357 120.400 -0.575 0.000 2.103 337 K HA -0.103 4.220 4.320 0.006 0.000 0.207 337 K C 1.969 178.463 176.600 -0.177 0.000 1.048 337 K CA 0.830 56.812 56.287 -0.509 0.000 0.930 337 K CB -0.527 31.382 32.500 -0.985 0.000 0.716 337 K HN -0.032 nan 8.250 nan 0.000 0.444 338 V N 0.607 120.413 119.914 -0.181 0.000 2.548 338 V HA -0.173 3.951 4.120 0.006 0.000 0.249 338 V C 2.233 178.204 176.094 -0.206 0.000 1.055 338 V CA 1.745 63.859 62.300 -0.311 0.000 1.065 338 V CB -0.270 31.184 31.823 -0.614 0.000 0.681 338 V HN 0.373 nan 8.190 nan 0.000 0.462 339 K N 0.409 120.692 120.400 -0.195 0.000 2.062 339 K HA -0.193 4.130 4.320 0.006 0.000 0.205 339 K C 2.089 178.588 176.600 -0.169 0.000 1.051 339 K CA 1.869 58.059 56.287 -0.162 0.000 0.941 339 K CB -0.177 32.233 32.500 -0.149 0.000 0.719 339 K HN 0.821 nan 8.250 nan 0.000 0.440 340 E N -0.101 119.985 120.200 -0.189 0.000 2.274 340 E HA -0.147 4.207 4.350 0.006 0.000 0.194 340 E C 1.279 177.750 176.600 -0.215 0.000 0.996 340 E CA 0.885 57.176 56.400 -0.182 0.000 0.840 340 E CB 0.098 29.689 29.700 -0.182 0.000 0.772 340 E HN 0.395 nan 8.360 nan 0.000 0.491 341 E N -0.516 119.523 120.200 -0.268 0.000 2.127 341 E HA -0.026 4.327 4.350 0.006 0.000 0.191 341 E C 0.882 177.024 176.600 -0.763 0.000 0.964 341 E CA 0.748 56.852 56.400 -0.495 0.000 0.832 341 E CB 0.173 29.585 29.700 -0.481 0.000 0.790 341 E HN 0.353 nan 8.360 nan 0.000 0.465 342 Y N -0.476 119.730 120.300 -0.156 0.000 2.430 342 Y HA 0.198 4.751 4.550 0.006 0.000 0.254 342 Y C 0.295 175.910 175.900 -0.475 0.000 1.088 342 Y CA -0.303 57.583 58.100 -0.355 0.000 1.267 342 Y CB 0.366 38.571 38.460 -0.424 0.000 1.204 342 Y HN -0.079 nan 8.280 nan 0.000 0.515 343 N N 1.058 119.634 118.700 -0.206 0.000 2.705 343 N HA -0.130 4.613 4.740 0.006 0.000 0.255 343 N C -2.879 172.530 175.510 -0.168 0.000 1.008 343 N CA 0.122 53.071 53.050 -0.168 0.000 0.742 343 N CB -0.460 37.949 38.487 -0.131 0.000 0.906 343 N HN 0.141 nan 8.380 nan 0.000 0.541 344 P HA 0.144 nan 4.420 nan 0.000 0.272 344 P C -1.771 175.561 177.300 0.053 0.000 1.223 344 P CA -1.026 62.071 63.100 -0.005 0.000 0.784 344 P CB 0.603 32.357 31.700 0.089 0.000 0.923 345 P HA -0.022 nan 4.420 nan 0.000 0.216 345 P C 0.067 177.418 177.300 0.085 0.000 1.153 345 P CA 1.416 64.573 63.100 0.096 0.000 0.844 345 P CB 0.535 32.310 31.700 0.127 0.000 0.787 346 E N -0.859 119.424 120.200 0.138 0.000 2.288 346 E HA 0.539 4.893 4.350 0.006 0.000 0.268 346 E C -1.182 175.494 176.600 0.127 0.000 0.885 346 E CA -1.012 55.441 56.400 0.087 0.000 0.767 346 E CB 2.961 32.741 29.700 0.134 0.000 1.220 346 E HN -0.278 nan 8.360 nan 0.000 0.427 347 V N 1.954 121.847 119.914 -0.034 0.000 2.841 347 V HA 0.443 4.566 4.120 0.006 0.000 0.310 347 V C -1.461 174.531 176.094 -0.170 0.000 1.090 347 V CA -0.902 61.426 62.300 0.048 0.000 0.930 347 V CB 1.326 33.172 31.823 0.038 0.000 1.014 347 V HN 0.599 nan 8.190 nan 0.000 0.425 348 Y N 2.589 122.987 120.300 0.163 0.000 2.499 348 Y HA 0.578 5.132 4.550 0.005 0.000 0.347 348 Y C -0.056 175.936 175.900 0.153 0.000 0.987 348 Y CA -1.053 57.110 58.100 0.105 0.000 1.044 348 Y CB 1.969 40.458 38.460 0.050 0.000 1.245 348 Y HN 0.354 nan 8.280 nan 0.000 0.461 349 I N 3.129 123.891 120.570 0.321 0.000 2.294 349 I HA 0.047 4.221 4.170 0.006 0.000 0.295 349 I C 1.081 177.322 176.117 0.207 0.000 1.098 349 I CA 0.128 61.582 61.300 0.256 0.000 1.277 349 I CB 0.422 38.600 38.000 0.296 0.000 1.434 349 I HN 0.825 nan 8.210 nan 0.000 0.498 350 T N 2.554 117.200 114.554 0.152 0.000 3.067 350 T HA 0.203 4.556 4.350 0.006 0.000 0.257 350 T C 0.537 175.259 174.700 0.038 0.000 1.105 350 T CA 0.223 62.335 62.100 0.020 0.000 1.104 350 T CB 0.301 69.134 68.868 -0.059 0.000 0.925 350 T HN 0.559 nan 8.240 nan 0.000 0.498 351 E N 0.805 121.039 120.200 0.057 0.000 2.354 351 E HA 0.450 4.803 4.350 0.006 0.000 0.283 351 E C -1.459 175.053 176.600 -0.146 0.000 0.938 351 E CA -0.782 55.658 56.400 0.067 0.000 0.777 351 E CB 1.885 31.672 29.700 0.145 0.000 1.222 351 E HN 0.216 nan 8.360 nan 0.000 0.423 352 N N 1.583 120.174 118.700 -0.181 0.000 2.516 352 N HA 0.555 5.298 4.740 0.006 0.000 0.268 352 N C -1.357 174.183 175.510 0.050 0.000 1.096 352 N CA -0.219 52.669 53.050 -0.271 0.000 0.954 352 N CB 2.203 40.676 38.487 -0.024 0.000 1.676 352 N HN 0.663 nan 8.380 nan 0.000 0.490 353 G N 0.680 109.561 108.800 0.135 0.000 2.349 353 G HA2 0.713 4.676 3.960 0.006 0.000 0.294 353 G HA3 0.713 4.676 3.960 0.006 0.000 0.294 353 G C -2.113 172.838 174.900 0.085 0.000 1.380 353 G CA -0.049 45.264 45.100 0.356 0.000 0.811 353 G HN 0.726 nan 8.290 nan 0.000 0.519 354 A N -1.297 121.441 122.820 -0.136 0.000 2.556 354 A HA 1.025 5.348 4.320 0.006 0.000 0.294 354 A C -0.295 176.723 177.584 -0.942 0.000 1.091 354 A CA 0.123 51.764 52.037 -0.659 0.000 0.704 354 A CB 1.533 19.846 19.000 -1.146 0.000 1.300 354 A HN 2.418 nan 8.150 nan 0.000 0.406 355 A N 0.642 122.601 122.820 -1.435 0.000 2.304 355 A HA 0.861 5.184 4.320 0.006 0.000 0.323 355 A C -1.123 175.799 177.584 -1.103 0.000 1.195 355 A CA -0.211 51.041 52.037 -1.309 0.000 0.826 355 A CB 0.062 18.180 19.000 -1.470 0.000 1.184 355 A HN 0.798 nan 8.150 nan 0.000 0.496 356 F N -0.230 119.537 119.950 -0.304 0.000 2.650 356 F HA 0.356 4.886 4.527 0.005 0.000 0.320 356 F C -0.534 175.201 175.800 -0.109 0.000 1.091 356 F CA -0.988 56.910 58.000 -0.171 0.000 0.962 356 F CB 1.634 40.567 39.000 -0.111 0.000 1.363 356 F HN 0.491 nan 8.300 nan 0.000 0.482 357 D N 1.084 121.578 120.400 0.157 0.000 2.671 357 D HA 0.097 4.740 4.640 0.006 0.000 0.228 357 D C -0.678 175.683 176.300 0.101 0.000 1.102 357 D CA 0.019 54.074 54.000 0.091 0.000 1.044 357 D CB -0.760 40.080 40.800 0.067 0.000 1.113 357 D HN 0.229 nan 8.370 nan 0.000 0.480 358 D N 0.568 121.046 120.400 0.130 0.000 2.488 358 D HA 0.081 4.724 4.640 0.006 0.000 0.238 358 D C 0.488 176.861 176.300 0.121 0.000 1.138 358 D CA 0.200 54.283 54.000 0.138 0.000 0.873 358 D CB 1.252 42.190 40.800 0.230 0.000 1.183 358 D HN 0.062 nan 8.370 nan 0.000 0.458 359 V N -0.695 119.217 119.914 -0.003 0.000 2.638 359 V HA 0.415 4.538 4.120 0.006 0.000 0.306 359 V C 0.020 175.972 176.094 -0.237 0.000 1.052 359 V CA -1.156 61.096 62.300 -0.080 0.000 0.885 359 V CB 1.666 33.465 31.823 -0.039 0.000 0.999 359 V HN 0.209 nan 8.190 nan 0.000 0.424 360 V N 3.024 122.735 119.914 -0.339 0.000 2.488 360 V HA 0.376 4.499 4.120 0.006 0.000 0.277 360 V C 0.823 176.791 176.094 -0.211 0.000 1.046 360 V CA 0.341 62.419 62.300 -0.371 0.000 0.986 360 V CB 0.725 32.302 31.823 -0.410 0.000 0.989 360 V HN 1.017 nan 8.190 nan 0.000 0.475 361 S N 2.949 118.527 115.700 -0.205 0.000 2.693 361 S HA 0.221 4.694 4.470 0.006 0.000 0.276 361 S C 1.250 175.799 174.600 -0.085 0.000 1.192 361 S CA -0.677 57.456 58.200 -0.113 0.000 0.994 361 S CB 1.121 64.276 63.200 -0.075 0.000 1.012 361 S HN 0.872 nan 8.310 nan 0.000 0.550 362 E N 1.105 121.280 120.200 -0.041 0.000 2.160 362 E HA -0.230 4.123 4.350 0.006 0.000 0.195 362 E C 1.028 177.611 176.600 -0.028 0.000 0.991 362 E CA 1.475 57.856 56.400 -0.031 0.000 0.810 362 E CB -0.299 29.392 29.700 -0.014 0.000 0.742 362 E HN 0.688 nan 8.360 nan 0.000 0.466 363 D N -0.019 120.372 120.400 -0.014 0.000 2.378 363 D HA -0.049 4.594 4.640 0.006 0.000 0.222 363 D C 1.307 177.584 176.300 -0.038 0.000 0.980 363 D CA 0.873 54.870 54.000 -0.006 0.000 0.907 363 D CB -0.309 40.522 40.800 0.051 0.000 0.899 363 D HN 0.268 nan 8.370 nan 0.000 0.527 364 G N -0.290 108.464 108.800 -0.076 0.000 2.143 364 G HA2 -0.290 3.673 3.960 0.006 0.000 0.248 364 G HA3 -0.290 3.673 3.960 0.006 0.000 0.248 364 G C 0.123 174.947 174.900 -0.127 0.000 0.991 364 G CA 0.044 45.086 45.100 -0.096 0.000 0.689 364 G HN 0.430 nan 8.290 nan 0.000 0.522 365 R N -1.046 119.342 120.500 -0.186 0.000 2.892 365 R HA 0.705 5.049 4.340 0.006 0.000 0.265 365 R C -0.756 175.282 176.300 -0.436 0.000 1.025 365 R CA -0.790 55.160 56.100 -0.250 0.000 0.982 365 R CB 2.204 32.371 30.300 -0.222 0.000 1.185 365 R HN 0.178 nan 8.270 nan 0.000 0.484 366 V N 2.954 122.645 119.914 -0.372 0.000 2.376 366 V HA 0.213 4.337 4.120 0.006 0.000 0.287 366 V C -0.467 175.480 176.094 -0.244 0.000 1.015 366 V CA -0.788 61.315 62.300 -0.329 0.000 0.834 366 V CB 1.234 32.934 31.823 -0.205 0.000 1.001 366 V HN 0.581 nan 8.190 nan 0.000 0.428 367 H N 4.301 123.363 119.070 -0.014 0.000 2.821 367 H HA 0.248 4.808 4.556 0.005 0.000 0.262 367 H C -0.188 175.123 175.328 -0.028 0.000 1.402 367 H CA -0.735 55.310 56.048 -0.006 0.000 1.293 367 H CB 0.343 30.094 29.762 -0.019 0.000 1.533 367 H HN 0.748 nan 8.280 nan 0.000 0.528 368 D N 1.800 122.242 120.400 0.070 0.000 2.767 368 D HA -0.019 4.624 4.640 0.006 0.000 0.241 368 D C 1.262 177.534 176.300 -0.047 0.000 1.187 368 D CA -0.564 53.437 54.000 0.001 0.000 0.999 368 D CB 0.792 41.616 40.800 0.040 0.000 1.042 368 D HN 0.174 nan 8.370 nan 0.000 0.510 369 Q N 2.227 121.985 119.800 -0.069 0.000 2.077 369 Q HA -0.277 4.067 4.340 0.006 0.000 0.206 369 Q C 1.370 177.255 176.000 -0.192 0.000 0.989 369 Q CA 2.303 58.034 55.803 -0.120 0.000 0.853 369 Q CB -0.309 28.367 28.738 -0.102 0.000 0.907 369 Q HN 0.511 nan 8.270 nan 0.000 0.418 370 N N -0.204 118.314 118.700 -0.303 0.000 2.205 370 N HA -0.228 4.516 4.740 0.006 0.000 0.186 370 N C 1.614 176.954 175.510 -0.284 0.000 1.015 370 N CA 1.833 54.578 53.050 -0.509 0.000 0.862 370 N CB -0.559 37.217 38.487 -1.185 0.000 0.986 370 N HN 0.337 nan 8.380 nan 0.000 0.429 371 R N 0.216 120.658 120.500 -0.096 0.000 2.100 371 R HA 0.228 4.571 4.340 0.006 0.000 0.220 371 R C 2.104 178.452 176.300 0.079 0.000 1.091 371 R CA 0.406 56.648 56.100 0.237 0.000 0.986 371 R CB -0.116 30.334 30.300 0.249 0.000 0.888 371 R HN 0.201 nan 8.270 nan 0.000 0.444 372 I N 1.282 121.752 120.570 -0.167 0.000 2.127 372 I HA -0.323 3.850 4.170 0.006 0.000 0.241 372 I C 1.620 177.424 176.117 -0.520 0.000 1.075 372 I CA 1.543 62.466 61.300 -0.628 0.000 1.334 372 I CB -0.409 37.171 38.000 -0.700 0.000 1.040 372 I HN 0.197 nan 8.210 nan 0.000 0.405 373 D N 0.151 120.414 120.400 -0.228 0.000 2.103 373 D HA -0.259 4.385 4.640 0.006 0.000 0.190 373 D C 1.918 178.261 176.300 0.072 0.000 0.997 373 D CA 1.540 55.488 54.000 -0.086 0.000 0.833 373 D CB -0.578 40.202 40.800 -0.033 0.000 0.961 373 D HN 0.342 nan 8.370 nan 0.000 0.447 374 Y N 1.197 121.566 120.300 0.115 0.000 2.040 374 Y HA -0.261 4.292 4.550 0.005 0.000 0.275 374 Y C 2.247 178.381 175.900 0.389 0.000 1.171 374 Y CA 1.655 59.943 58.100 0.312 0.000 1.123 374 Y CB -0.599 38.097 38.460 0.393 0.000 0.963 374 Y HN -0.037 nan 8.280 nan 0.000 0.493 375 L N 0.305 121.813 121.223 0.474 0.000 1.989 375 L HA -0.287 4.056 4.340 0.006 0.000 0.211 375 L C 2.636 179.759 176.870 0.422 0.000 1.071 375 L CA 2.177 57.315 54.840 0.495 0.000 0.749 375 L CB -0.737 41.632 42.059 0.517 0.000 0.890 375 L HN 0.235 nan 8.230 nan 0.000 0.431 376 K N 0.424 120.955 120.400 0.219 0.000 2.059 376 K HA -0.249 4.075 4.320 0.006 0.000 0.212 376 K C 1.990 178.739 176.600 0.248 0.000 1.050 376 K CA 1.856 58.358 56.287 0.358 0.000 0.927 376 K CB -0.226 32.360 32.500 0.143 0.000 0.714 376 K HN 0.282 nan 8.250 nan 0.000 0.447 377 A N -0.193 122.704 122.820 0.128 0.000 2.015 377 A HA -0.108 4.215 4.320 0.006 0.000 0.219 377 A C 1.615 179.186 177.584 -0.022 0.000 1.163 377 A CA 1.544 53.596 52.037 0.024 0.000 0.646 377 A CB -0.659 18.308 19.000 -0.056 0.000 0.806 377 A HN 0.519 nan 8.150 nan 0.000 0.448 378 H N -0.469 118.649 119.070 0.081 0.000 2.343 378 H HA 0.152 4.711 4.556 0.006 0.000 0.303 378 H C 1.822 177.291 175.328 0.235 0.000 1.068 378 H CA 1.542 57.675 56.048 0.141 0.000 1.359 378 H CB -0.107 29.744 29.762 0.148 0.000 1.402 378 H HN 0.408 nan 8.280 nan 0.000 0.515 379 I N 0.096 120.875 120.570 0.348 0.000 2.530 379 I HA -0.195 3.978 4.170 0.006 0.000 0.257 379 I C 2.390 178.748 176.117 0.403 0.000 1.179 379 I CA 1.293 62.745 61.300 0.254 0.000 1.440 379 I CB -0.249 37.870 38.000 0.198 0.000 1.087 379 I HN 0.358 nan 8.210 nan 0.000 0.440 380 G N -0.508 108.460 108.800 0.280 0.000 2.492 380 G HA2 -0.107 3.856 3.960 0.006 0.000 0.214 380 G HA3 -0.107 3.856 3.960 0.006 0.000 0.214 380 G C 1.567 176.589 174.900 0.202 0.000 1.147 380 G CA -0.030 45.196 45.100 0.208 0.000 0.809 380 G HN 0.212 nan 8.290 nan 0.000 0.533 381 Q N 0.533 120.420 119.800 0.145 0.000 2.230 381 Q HA 0.126 4.469 4.340 0.006 0.000 0.202 381 Q C 2.765 178.892 176.000 0.211 0.000 0.963 381 Q CA 1.077 56.946 55.803 0.110 0.000 0.866 381 Q CB -0.169 28.592 28.738 0.037 0.000 0.931 381 Q HN 0.459 nan 8.270 nan 0.000 0.452 382 A N -0.356 122.630 122.820 0.277 0.000 1.874 382 A HA -0.144 4.179 4.320 0.006 0.000 0.214 382 A C 1.851 179.567 177.584 0.220 0.000 1.189 382 A CA 0.870 53.091 52.037 0.307 0.000 0.615 382 A CB -1.041 18.213 19.000 0.423 0.000 0.830 382 A HN 0.476 nan 8.150 nan 0.000 0.443 383 W N 1.175 122.444 121.300 -0.051 0.000 2.290 383 W HA -0.317 4.346 4.660 0.005 0.000 0.323 383 W C 2.266 178.627 176.519 -0.264 0.000 1.260 383 W CA 2.831 59.869 57.345 -0.512 0.000 1.266 383 W CB -0.111 29.001 29.460 -0.580 0.000 1.149 383 W HN 0.318 nan 8.180 nan 0.000 0.482 384 K N -0.140 120.317 120.400 0.095 0.000 2.103 384 K HA -0.198 4.125 4.320 0.006 0.000 0.207 384 K C 2.081 178.650 176.600 -0.051 0.000 1.048 384 K CA 1.712 57.967 56.287 -0.054 0.000 0.930 384 K CB -0.497 31.988 32.500 -0.025 0.000 0.716 384 K HN 0.190 nan 8.250 nan 0.000 0.444 385 A N 1.446 124.331 122.820 0.108 0.000 1.873 385 A HA -0.114 4.210 4.320 0.006 0.000 0.215 385 A C 2.056 179.596 177.584 -0.073 0.000 1.186 385 A CA 1.433 53.543 52.037 0.121 0.000 0.616 385 A CB -0.553 18.517 19.000 0.117 0.000 0.823 385 A HN 0.336 nan 8.150 nan 0.000 0.442 386 I N -0.304 120.164 120.570 -0.170 0.000 2.118 386 I HA -0.344 3.829 4.170 0.006 0.000 0.241 386 I C 2.570 178.489 176.117 -0.330 0.000 1.070 386 I CA 1.502 62.650 61.300 -0.253 0.000 1.327 386 I CB -0.594 37.199 38.000 -0.346 0.000 1.034 386 I HN 0.309 nan 8.210 nan 0.000 0.405 387 Q N 0.956 120.442 119.800 -0.524 0.000 2.217 387 Q HA -0.232 4.112 4.340 0.006 0.000 0.209 387 Q C 1.459 177.305 176.000 -0.257 0.000 0.988 387 Q CA 1.561 57.070 55.803 -0.490 0.000 0.878 387 Q CB -0.548 27.790 28.738 -0.668 0.000 0.909 387 Q HN 0.653 nan 8.270 nan 0.000 0.424 388 E N -1.147 118.950 120.200 -0.172 0.000 2.419 388 E HA 0.284 4.637 4.350 0.006 0.000 0.190 388 E C 0.564 177.107 176.600 -0.096 0.000 1.040 388 E CA 0.289 56.633 56.400 -0.094 0.000 0.900 388 E CB 0.393 30.086 29.700 -0.012 0.000 1.054 388 E HN 0.439 nan 8.360 nan 0.000 0.462 389 G N 0.948 109.678 108.800 -0.116 0.000 2.176 389 G HA2 -0.267 3.697 3.960 0.006 0.000 0.232 389 G HA3 -0.267 3.697 3.960 0.006 0.000 0.232 389 G C 0.425 175.273 174.900 -0.087 0.000 0.986 389 G CA -0.091 44.952 45.100 -0.096 0.000 0.643 389 G HN 0.181 nan 8.290 nan 0.000 0.522 390 V N 2.548 122.406 119.914 -0.092 0.000 2.485 390 V HA 0.297 4.420 4.120 0.006 0.000 0.287 390 V C -0.909 175.152 176.094 -0.056 0.000 1.022 390 V CA -0.267 61.986 62.300 -0.078 0.000 1.067 390 V CB 1.058 32.834 31.823 -0.079 0.000 0.967 390 V HN 0.223 nan 8.190 nan 0.000 0.479 391 P HA 0.114 nan 4.420 nan 0.000 0.238 391 P C -0.319 176.950 177.300 -0.052 0.000 1.714 391 P CA -0.308 62.769 63.100 -0.039 0.000 0.908 391 P CB -0.035 31.647 31.700 -0.030 0.000 1.893 392 L N 1.384 122.601 121.223 -0.010 0.000 2.385 392 L HA 0.107 4.450 4.340 0.006 0.000 0.281 392 L C 1.116 178.005 176.870 0.031 0.000 1.106 392 L CA 0.684 55.537 54.840 0.021 0.000 0.856 392 L CB 0.294 42.449 42.059 0.160 0.000 1.186 392 L HN -0.114 nan 8.230 nan 0.000 0.453 393 K N 4.032 124.203 120.400 -0.381 0.000 2.358 393 K HA 0.469 4.792 4.320 0.006 0.000 0.197 393 K C 0.432 176.451 176.600 -0.969 0.000 1.025 393 K CA 0.426 56.365 56.287 -0.580 0.000 1.104 393 K CB 0.892 32.943 32.500 -0.748 0.000 0.855 393 K HN 0.748 nan 8.250 nan 0.000 0.531 394 G N 0.287 108.487 108.800 -0.999 0.000 2.523 394 G HA2 0.411 4.374 3.960 0.006 0.000 0.291 394 G HA3 0.411 4.374 3.960 0.006 0.000 0.291 394 G C -2.312 172.376 174.900 -0.352 0.000 1.450 394 G CA -0.634 43.883 45.100 -0.972 0.000 0.790 394 G HN 0.022 nan 8.290 nan 0.000 0.496 395 Y N -0.041 119.949 120.300 -0.518 0.000 2.313 395 Y HA 0.659 5.213 4.550 0.005 0.000 0.320 395 Y C -2.041 173.798 175.900 -0.102 0.000 1.171 395 Y CA -1.303 56.758 58.100 -0.064 0.000 1.093 395 Y CB 1.342 39.824 38.460 0.037 0.000 1.224 395 Y HN 0.477 nan 8.280 nan 0.000 0.421 396 F N 5.697 125.472 119.950 -0.293 0.000 2.449 396 F HA 0.573 5.103 4.527 0.005 0.000 0.342 396 F C -0.322 175.320 175.800 -0.263 0.000 1.127 396 F CA -1.156 56.761 58.000 -0.139 0.000 0.975 396 F CB 1.584 40.520 39.000 -0.106 0.000 1.146 396 F HN 0.193 nan 8.300 nan 0.000 0.444 397 V N 3.562 123.479 119.914 0.005 0.000 2.614 397 V HA -0.027 4.097 4.120 0.006 0.000 0.291 397 V C -0.386 175.793 176.094 0.141 0.000 1.049 397 V CA -0.533 61.755 62.300 -0.020 0.000 1.038 397 V CB 0.968 32.660 31.823 -0.219 0.000 0.980 397 V HN 0.742 nan 8.190 nan 0.000 0.481 398 W N 5.724 127.057 121.300 0.055 0.000 2.291 398 W HA 0.600 5.263 4.660 0.006 0.000 0.312 398 W C -0.147 176.500 176.519 0.213 0.000 1.061 398 W CA -0.173 57.245 57.345 0.123 0.000 1.296 398 W CB 1.557 31.116 29.460 0.165 0.000 1.223 398 W HN 0.630 nan 8.180 nan 0.000 0.421 399 S N 4.187 119.779 115.700 -0.180 0.000 2.661 399 S HA 0.283 4.756 4.470 0.006 0.000 0.285 399 S C 0.355 174.795 174.600 -0.267 0.000 1.138 399 S CA -0.680 57.152 58.200 -0.614 0.000 0.855 399 S CB 1.438 63.784 63.200 -1.423 0.000 1.136 399 S HN 0.507 nan 8.310 nan 0.000 0.484 400 L N 2.188 123.276 121.223 -0.225 0.000 2.081 400 L HA 0.290 4.633 4.340 0.006 0.000 0.212 400 L C -0.150 176.647 176.870 -0.122 0.000 1.080 400 L CA 1.962 56.732 54.840 -0.116 0.000 0.754 400 L CB -0.458 41.556 42.059 -0.074 0.000 0.893 400 L HN 0.616 nan 8.230 nan 0.000 0.433 401 L N -0.701 120.415 121.223 -0.177 0.000 2.388 401 L HA 0.368 4.712 4.340 0.006 0.000 0.264 401 L C -0.766 176.042 176.870 -0.104 0.000 0.998 401 L CA -1.237 53.533 54.840 -0.117 0.000 0.817 401 L CB 1.542 43.550 42.059 -0.085 0.000 1.338 401 L HN -0.215 nan 8.230 nan 0.000 0.414 402 D N 2.153 122.512 120.400 -0.069 0.000 2.455 402 D HA 0.226 4.869 4.640 0.006 0.000 0.241 402 D C -0.548 175.830 176.300 0.130 0.000 1.138 402 D CA 0.558 54.561 54.000 0.005 0.000 0.877 402 D CB 0.643 41.365 40.800 -0.131 0.000 1.187 402 D HN 0.609 nan 8.370 nan 0.000 0.451 403 N N -0.407 118.412 118.700 0.198 0.000 3.243 403 N HA 0.252 4.995 4.740 0.006 0.000 0.280 403 N C -1.303 174.290 175.510 0.138 0.000 1.545 403 N CA -0.944 52.226 53.050 0.199 0.000 0.854 403 N CB 0.171 38.663 38.487 0.008 0.000 1.612 403 N HN 0.197 nan 8.380 nan 0.000 0.577 404 F N 0.889 120.717 119.950 -0.203 0.000 2.506 404 F HA 0.232 4.763 4.527 0.005 0.000 0.369 404 F C 0.748 176.148 175.800 -0.666 0.000 1.114 404 F CA -0.264 57.297 58.000 -0.730 0.000 1.121 404 F CB 0.363 38.913 39.000 -0.750 0.000 1.104 404 F HN 0.645 nan 8.300 nan 0.000 0.564 405 E N 7.377 127.054 120.200 -0.872 0.000 2.325 405 E HA 0.175 4.528 4.350 0.006 0.000 0.295 405 E C -0.205 175.959 176.600 -0.726 0.000 1.461 405 E CA -0.095 55.919 56.400 -0.643 0.000 1.698 405 E CB -0.566 29.045 29.700 -0.148 0.000 1.496 405 E HN 0.731 nan 8.360 nan 0.000 0.474 406 W N 0.567 121.183 121.300 -1.141 0.000 2.152 406 W HA -0.467 4.196 4.660 0.005 0.000 0.285 406 W C 1.733 177.957 176.519 -0.492 0.000 1.275 406 W CA 0.792 57.567 57.345 -0.950 0.000 1.220 406 W CB -1.698 27.457 29.460 -0.509 0.000 0.889 406 W HN 0.289 nan 8.180 nan 0.000 0.529 407 A N 0.151 123.223 122.820 0.419 0.000 2.216 407 A HA -0.092 4.231 4.320 0.006 0.000 0.214 407 A C 1.574 179.248 177.584 0.149 0.000 1.160 407 A CA 1.869 54.151 52.037 0.408 0.000 0.725 407 A CB -0.519 18.797 19.000 0.526 0.000 0.784 407 A HN 0.442 nan 8.150 nan 0.000 0.472 408 E N -0.684 119.525 120.200 0.014 0.000 2.385 408 E HA 0.222 4.575 4.350 0.006 0.000 0.194 408 E C 1.516 178.030 176.600 -0.144 0.000 1.013 408 E CA 0.665 57.042 56.400 -0.038 0.000 0.866 408 E CB -0.439 29.245 29.700 -0.028 0.000 0.832 408 E HN 0.639 nan 8.360 nan 0.000 0.500 409 G N 1.118 109.690 108.800 -0.381 0.000 2.547 409 G HA2 -0.355 3.609 3.960 0.006 0.000 0.271 409 G HA3 -0.355 3.609 3.960 0.006 0.000 0.271 409 G C 0.385 174.955 174.900 -0.551 0.000 1.209 409 G CA 0.336 45.142 45.100 -0.490 0.000 0.959 409 G HN 0.281 nan 8.290 nan 0.000 0.563 410 Y N 1.625 121.894 120.300 -0.053 0.000 2.490 410 Y HA 0.307 4.860 4.550 0.005 0.000 0.281 410 Y C 2.907 178.817 175.900 0.016 0.000 1.174 410 Y CA 1.207 59.258 58.100 -0.081 0.000 1.295 410 Y CB 0.151 38.420 38.460 -0.318 0.000 1.062 410 Y HN 0.629 nan 8.280 nan 0.000 0.522 411 S N -0.311 115.434 115.700 0.076 0.000 2.555 411 S HA -0.009 4.465 4.470 0.006 0.000 0.230 411 S C 0.444 175.059 174.600 0.025 0.000 0.978 411 S CA 0.286 58.523 58.200 0.062 0.000 0.934 411 S CB -0.115 63.102 63.200 0.029 0.000 0.766 411 S HN -0.001 nan 8.310 nan 0.000 0.533 412 K N 1.804 122.214 120.400 0.017 0.000 2.545 412 K HA 0.404 4.727 4.320 0.006 0.000 0.252 412 K C -1.153 175.459 176.600 0.021 0.000 0.948 412 K CA -0.223 56.039 56.287 -0.041 0.000 0.827 412 K CB 1.828 34.297 32.500 -0.052 0.000 1.128 412 K HN 0.280 nan 8.250 nan 0.000 0.429 413 R N 2.313 122.767 120.500 -0.078 0.000 2.295 413 R HA 0.396 4.739 4.340 0.006 0.000 0.324 413 R C 0.154 176.384 176.300 -0.117 0.000 0.968 413 R CA -0.320 55.768 56.100 -0.020 0.000 0.837 413 R CB 0.671 30.951 30.300 -0.034 0.000 1.133 413 R HN 0.496 nan 8.270 nan 0.000 0.450 414 F N 0.262 120.210 119.950 -0.003 0.000 2.728 414 F HA 0.252 4.782 4.527 0.005 0.000 0.314 414 F C 1.537 177.328 175.800 -0.015 0.000 1.094 414 F CA -0.324 57.696 58.000 0.034 0.000 1.217 414 F CB 0.988 40.107 39.000 0.198 0.000 1.056 414 F HN 0.667 nan 8.300 nan 0.000 0.577 415 G N 1.017 109.871 108.800 0.090 0.000 2.594 415 G HA2 0.259 4.222 3.960 0.006 0.000 0.243 415 G HA3 0.259 4.222 3.960 0.006 0.000 0.243 415 G C 1.060 175.984 174.900 0.040 0.000 1.229 415 G CA -0.252 44.855 45.100 0.010 0.000 0.843 415 G HN 0.406 nan 8.290 nan 0.000 0.578 416 I N -1.236 119.344 120.570 0.017 0.000 3.228 416 I HA 0.231 4.405 4.170 0.006 0.000 0.279 416 I C 0.012 176.127 176.117 -0.004 0.000 1.221 416 I CA -0.018 61.301 61.300 0.032 0.000 1.458 416 I CB 0.088 38.111 38.000 0.038 0.000 1.105 416 I HN 0.039 nan 8.210 nan 0.000 0.445 417 V N 2.009 121.910 119.914 -0.021 0.000 2.370 417 V HA 0.224 4.348 4.120 0.006 0.000 0.279 417 V C -0.554 175.546 176.094 0.010 0.000 1.029 417 V CA -0.616 61.672 62.300 -0.020 0.000 0.870 417 V CB 0.731 32.527 31.823 -0.045 0.000 0.984 417 V HN 0.227 nan 8.190 nan 0.000 0.451 418 Y N 5.335 125.582 120.300 -0.088 0.000 2.359 418 Y HA 0.510 5.063 4.550 0.005 0.000 0.330 418 Y C -0.149 175.659 175.900 -0.152 0.000 1.143 418 Y CA -0.109 57.926 58.100 -0.108 0.000 1.318 418 Y CB 1.225 39.625 38.460 -0.101 0.000 1.234 418 Y HN 0.402 nan 8.280 nan 0.000 0.522 419 V N 6.561 126.069 119.914 -0.675 0.000 2.487 419 V HA 0.170 4.293 4.120 0.006 0.000 0.298 419 V C -0.698 174.844 176.094 -0.920 0.000 1.028 419 V CA -1.085 60.868 62.300 -0.579 0.000 0.860 419 V CB 1.570 33.113 31.823 -0.466 0.000 0.991 419 V HN 0.729 nan 8.190 nan 0.000 0.427 420 D N 3.390 123.575 120.400 -0.358 0.000 2.347 420 D HA 0.191 4.835 4.640 0.006 0.000 0.235 420 D C 0.252 176.400 176.300 -0.253 0.000 1.149 420 D CA -0.128 53.743 54.000 -0.215 0.000 0.850 420 D CB 1.092 41.923 40.800 0.052 0.000 1.061 420 D HN 0.487 nan 8.370 nan 0.000 0.487 421 Y N 1.633 121.874 120.300 -0.097 0.000 2.373 421 Y HA -0.154 4.399 4.550 0.005 0.000 0.293 421 Y C 2.667 178.508 175.900 -0.099 0.000 1.129 421 Y CA 0.878 58.892 58.100 -0.144 0.000 1.226 421 Y CB -0.479 37.840 38.460 -0.235 0.000 1.000 421 Y HN 0.444 nan 8.280 nan 0.000 0.549 422 S N -0.905 114.835 115.700 0.068 0.000 2.383 422 S HA -0.148 4.325 4.470 0.006 0.000 0.227 422 S C 1.779 176.389 174.600 0.017 0.000 1.026 422 S CA 1.627 59.849 58.200 0.036 0.000 0.981 422 S CB -0.853 62.365 63.200 0.031 0.000 0.818 422 S HN 0.519 nan 8.310 nan 0.000 0.472 423 T N -3.551 111.008 114.554 0.007 0.000 3.003 423 T HA 0.290 4.643 4.350 0.006 0.000 0.261 423 T C 0.260 174.956 174.700 -0.008 0.000 1.003 423 T CA 0.048 62.147 62.100 -0.001 0.000 0.917 423 T CB 0.042 68.908 68.868 -0.004 0.000 1.084 423 T HN 0.185 nan 8.240 nan 0.000 0.522 424 Q N 0.435 120.228 119.800 -0.011 0.000 2.502 424 Q HA -0.136 4.208 4.340 0.006 0.000 0.273 424 Q C -0.190 175.792 176.000 -0.029 0.000 1.127 424 Q CA 0.758 56.551 55.803 -0.017 0.000 0.952 424 Q CB -2.348 26.390 28.738 0.001 0.000 1.333 424 Q HN 0.625 nan 8.270 nan 0.000 0.494 425 K N 0.615 120.996 120.400 -0.031 0.000 2.276 425 K HA 0.433 4.756 4.320 0.006 0.000 0.285 425 K C -0.105 176.491 176.600 -0.008 0.000 1.062 425 K CA -0.355 55.922 56.287 -0.017 0.000 0.918 425 K CB 0.462 32.959 32.500 -0.005 0.000 1.055 425 K HN 0.189 nan 8.250 nan 0.000 0.477 426 R N 3.241 123.735 120.500 -0.010 0.000 2.267 426 R HA 0.409 4.752 4.340 0.006 0.000 0.319 426 R C -0.254 176.061 176.300 0.024 0.000 1.067 426 R CA 0.027 56.128 56.100 0.001 0.000 0.936 426 R CB 0.379 30.666 30.300 -0.021 0.000 1.006 426 R HN 0.593 nan 8.270 nan 0.000 0.452 427 I N 3.675 124.289 120.570 0.073 0.000 2.405 427 I HA 0.180 4.354 4.170 0.006 0.000 0.280 427 I C -0.344 175.785 176.117 0.020 0.000 1.027 427 I CA -0.940 60.380 61.300 0.033 0.000 1.161 427 I CB 1.594 39.573 38.000 -0.035 0.000 1.300 427 I HN 0.255 nan 8.210 nan 0.000 0.463 428 V N 6.762 126.657 119.914 -0.031 0.000 2.720 428 V HA -0.059 4.064 4.120 0.006 0.000 0.307 428 V C 0.701 176.708 176.094 -0.144 0.000 1.071 428 V CA 0.239 62.447 62.300 -0.154 0.000 1.199 428 V CB -0.204 31.414 31.823 -0.342 0.000 0.900 428 V HN 0.666 nan 8.190 nan 0.000 0.494 429 K N 3.007 123.322 120.400 -0.143 0.000 2.177 429 K HA 0.315 4.638 4.320 0.006 0.000 0.238 429 K C 0.577 177.178 176.600 0.003 0.000 1.015 429 K CA -0.840 55.429 56.287 -0.029 0.000 0.922 429 K CB 0.608 33.126 32.500 0.030 0.000 1.127 429 K HN 0.502 nan 8.250 nan 0.000 0.469 430 D N 0.476 120.986 120.400 0.184 0.000 2.097 430 D HA -0.178 4.466 4.640 0.006 0.000 0.195 430 D C 1.882 178.361 176.300 0.298 0.000 0.989 430 D CA 1.881 56.090 54.000 0.347 0.000 0.827 430 D CB -0.472 40.503 40.800 0.292 0.000 0.966 430 D HN 0.563 nan 8.370 nan 0.000 0.456 431 S N -0.006 115.817 115.700 0.205 0.000 2.407 431 S HA -0.177 4.297 4.470 0.006 0.000 0.235 431 S C 2.237 177.039 174.600 0.336 0.000 1.036 431 S CA 1.521 59.883 58.200 0.271 0.000 1.013 431 S CB -1.136 62.169 63.200 0.175 0.000 0.820 431 S HN 0.312 nan 8.310 nan 0.000 0.476 432 G N -0.096 108.775 108.800 0.119 0.000 2.422 432 G HA2 -0.035 3.929 3.960 0.006 0.000 0.218 432 G HA3 -0.035 3.929 3.960 0.006 0.000 0.218 432 G C 1.119 176.008 174.900 -0.019 0.000 1.140 432 G CA 0.735 45.839 45.100 0.007 0.000 0.775 432 G HN 0.625 nan 8.290 nan 0.000 0.545 433 Y N -1.334 119.081 120.300 0.191 0.000 2.243 433 Y HA 0.083 4.636 4.550 0.005 0.000 0.293 433 Y C 2.438 178.425 175.900 0.144 0.000 1.124 433 Y CA 0.196 58.374 58.100 0.131 0.000 1.159 433 Y CB -0.714 37.811 38.460 0.108 0.000 1.008 433 Y HN 0.336 nan 8.280 nan 0.000 0.527 434 W N -0.076 121.343 121.300 0.198 0.000 2.333 434 W HA -0.355 4.309 4.660 0.006 0.000 0.316 434 W C 2.371 178.944 176.519 0.089 0.000 1.215 434 W CA 2.222 59.641 57.345 0.124 0.000 1.278 434 W CB -1.005 28.536 29.460 0.134 0.000 1.154 434 W HN 0.192 nan 8.180 nan 0.000 0.486 435 Y N 0.913 121.274 120.300 0.101 0.000 2.224 435 Y HA -0.219 4.335 4.550 0.005 0.000 0.289 435 Y C 2.850 178.569 175.900 -0.301 0.000 1.146 435 Y CA 2.274 60.267 58.100 -0.177 0.000 1.182 435 Y CB -1.183 37.369 38.460 0.154 0.000 0.983 435 Y HN 0.014 nan 8.280 nan 0.000 0.524 436 S N -0.127 115.484 115.700 -0.147 0.000 2.383 436 S HA -0.254 4.219 4.470 0.006 0.000 0.229 436 S C 1.787 176.187 174.600 -0.332 0.000 1.030 436 S CA 1.912 59.983 58.200 -0.215 0.000 1.002 436 S CB -0.622 62.563 63.200 -0.025 0.000 0.829 436 S HN 0.737 nan 8.310 nan 0.000 0.467 437 N N 0.087 118.586 118.700 -0.334 0.000 2.025 437 N HA -0.115 4.628 4.740 0.006 0.000 0.194 437 N C 1.746 176.911 175.510 -0.574 0.000 1.044 437 N CA 1.755 54.573 53.050 -0.386 0.000 0.851 437 N CB -0.346 37.929 38.487 -0.353 0.000 1.036 437 N HN 0.218 nan 8.380 nan 0.000 0.422 438 V N 0.950 120.352 119.914 -0.855 0.000 2.313 438 V HA -0.259 3.864 4.120 0.006 0.000 0.253 438 V C 2.214 177.572 176.094 -1.227 0.000 1.070 438 V CA 1.563 63.219 62.300 -1.073 0.000 1.057 438 V CB -0.753 30.256 31.823 -1.357 0.000 0.653 438 V HN 0.186 nan 8.190 nan 0.000 0.450 439 V N 0.111 119.299 119.914 -1.210 0.000 2.270 439 V HA -0.242 3.881 4.120 0.006 0.000 0.245 439 V C 2.953 178.708 176.094 -0.565 0.000 1.043 439 V CA 2.691 64.356 62.300 -1.059 0.000 1.014 439 V CB -1.314 30.094 31.823 -0.692 0.000 0.645 439 V HN 0.646 nan 8.190 nan 0.000 0.447 440 K N 0.610 120.766 120.400 -0.407 0.000 2.059 440 K HA -0.298 4.026 4.320 0.006 0.000 0.212 440 K C 1.746 178.219 176.600 -0.212 0.000 1.050 440 K CA 2.350 58.493 56.287 -0.241 0.000 0.927 440 K CB -1.255 nan 32.500 nan 0.000 0.714 440 K HN 0.600 nan 8.250 nan 0.000 0.447 441 N N 0.670 119.201 118.700 -0.281 0.000 2.550 441 N HA -0.094 4.649 4.740 0.006 0.000 0.186 441 N C 0.499 175.922 175.510 -0.146 0.000 1.110 441 N CA 0.751 53.677 53.050 -0.208 0.000 0.912 441 N CB -0.196 38.143 38.487 -0.247 0.000 0.968 441 N HN 0.606 nan 8.380 nan 0.000 0.448 442 N N 0.103 118.693 118.700 -0.183 0.000 2.701 442 N HA -0.190 4.553 4.740 0.006 0.000 0.250 442 N C -0.007 175.596 175.510 0.155 0.000 1.046 442 N CA 1.201 54.283 53.050 0.054 0.000 0.733 442 N CB -1.124 37.500 38.487 0.229 0.000 0.973 442 N HN 0.512 nan 8.380 nan 0.000 0.541 443 G N -2.101 106.614 108.800 -0.141 0.000 2.323 443 G HA2 0.394 4.357 3.960 0.006 0.000 0.291 443 G HA3 0.394 4.357 3.960 0.006 0.000 0.291 443 G C -1.356 173.440 174.900 -0.173 0.000 1.278 443 G CA -0.497 44.649 45.100 0.076 0.000 0.860 443 G HN 0.218 nan 8.290 nan 0.000 0.504 444 L N 0.696 121.876 121.223 -0.073 0.000 2.358 444 L HA 0.808 5.151 4.340 0.006 0.000 0.268 444 L C 0.367 177.155 176.870 -0.136 0.000 1.032 444 L CA -0.759 54.005 54.840 -0.126 0.000 0.805 444 L CB 1.789 43.824 42.059 -0.040 0.000 1.253 444 L HN 0.872 nan 8.230 nan 0.000 0.452 445 E N 0.000 120.145 120.200 -0.091 0.000 2.725 445 E HA 0.000 4.353 4.350 0.006 0.000 0.291 445 E CA 0.000 56.356 56.400 -0.073 0.000 0.976 445 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440