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 1q47_1_A DATA FIRST_RESID 26 DATA SEQUENCE KNNVPRLKLS YKEMLESNNV ITFNGLANSS SYHTFLLDEE RSRLYVGAKD DATA SEQUENCE HIFSFNLVNI KDFQKIVWPV SYTRRDEcKW AGKDILKEcA NFIKVLEAYN DATA SEQUENCE QTHLYAcGTG AFHPIcTYIE VGHHPEDNIF KLQDSHFENG RGKSPYDPKL DATA SEQUENCE LTASLLIDGE LYSGTAADFM GRDFAIFRTL GHHHPIRTEQ HDSRWLNDPR DATA SEQUENCE FISAHLIPES DNPEDDKVYF FFRENAIDGE HSGKATHARI GQIcKNDFGG DATA SEQUENCE HRSLVNKWTT FLKARLIcSV PGPNGIDTHF DELQDVFLMN SKDPKNPIVY DATA SEQUENCE GVFTTSSNIF KGSAVcMYSM SDVRRVFLGP YAHRDGPNYQ WVPYQGRVPY DATA SEQUENCE PRPGTcPSKT FGGFDSTKDL PDDVITFARS HPAMYNPVFP INNRPIMIKT DATA SEQUENCE DVNYQFTQIV VDRVDAEDGQ YDVMFIGTDV GTVLKVVSVX XXXXXXXXXX DATA SEQUENCE LLEEMTVFRE PTTISAMELS TKQQQLYIGS TAGVAQLPLH RCDIY 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 26 K HA 0.000 nan 4.320 nan 0.000 0.191 26 K C 0.000 176.608 176.600 0.013 0.000 0.988 26 K CA 0.000 56.294 56.287 0.012 0.000 0.838 26 K CB 0.000 32.505 32.500 0.009 0.000 1.064 27 N N 0.118 118.829 118.700 0.017 0.000 3.106 27 N HA 0.317 5.057 4.740 0.000 0.000 0.253 27 N C -1.123 174.404 175.510 0.028 0.000 1.506 27 N CA -0.637 52.425 53.050 0.020 0.000 0.876 27 N CB 1.700 40.197 38.487 0.017 0.000 1.452 27 N HN 0.160 nan 8.380 nan 0.000 0.542 28 N N -0.659 118.060 118.700 0.032 0.000 2.036 28 N HA 0.223 4.964 4.740 0.000 0.000 0.228 28 N C -1.614 173.927 175.510 0.052 0.000 1.368 28 N CA 0.015 53.093 53.050 0.047 0.000 0.846 28 N CB 1.485 40.000 38.487 0.046 0.000 1.145 28 N HN 0.072 nan 8.380 nan 0.000 0.502 29 V N 2.404 122.339 119.914 0.035 0.000 2.427 29 V HA 0.460 4.580 4.120 0.000 0.000 0.286 29 V C -2.199 173.904 176.094 0.015 0.000 1.034 29 V CA -1.756 60.561 62.300 0.028 0.000 0.893 29 V CB 1.517 33.350 31.823 0.016 0.000 0.982 29 V HN -0.056 nan 8.190 nan 0.000 0.452 30 P HA 0.293 nan 4.420 nan 0.000 0.271 30 P C 0.198 177.470 177.300 -0.047 0.000 1.216 30 P CA -0.404 62.688 63.100 -0.013 0.000 0.771 30 P CB 0.764 32.458 31.700 -0.011 0.000 0.864 31 R N 1.966 122.424 120.500 -0.071 0.000 2.115 31 R HA 0.119 4.459 4.340 0.000 0.000 0.230 31 R C 0.458 176.624 176.300 -0.225 0.000 1.111 31 R CA 1.037 57.056 56.100 -0.136 0.000 0.976 31 R CB -0.420 29.794 30.300 -0.143 0.000 0.870 31 R HN 0.445 nan 8.270 nan 0.000 0.445 32 L N 0.915 122.013 121.223 -0.207 0.000 2.388 32 L HA 0.346 4.686 4.340 0.000 0.000 0.267 32 L C -0.594 176.213 176.870 -0.105 0.000 0.995 32 L CA -0.460 54.257 54.840 -0.205 0.000 0.864 32 L CB 1.626 43.524 42.059 -0.268 0.000 1.216 32 L HN -0.060 nan 8.230 nan 0.000 0.430 33 K N 5.667 126.019 120.400 -0.081 0.000 2.459 33 K HA 0.473 4.793 4.320 0.000 0.000 0.218 33 K C -0.932 175.642 176.600 -0.042 0.000 1.067 33 K CA -0.453 55.806 56.287 -0.046 0.000 1.045 33 K CB 0.323 32.807 32.500 -0.028 0.000 1.623 33 K HN 0.512 nan 8.250 nan 0.000 0.509 34 L N 2.036 123.232 121.223 -0.045 0.000 2.334 34 L HA 0.369 4.710 4.340 0.000 0.000 0.277 34 L C 0.750 177.606 176.870 -0.023 0.000 1.075 34 L CA -0.791 54.024 54.840 -0.042 0.000 0.804 34 L CB 1.445 43.470 42.059 -0.056 0.000 1.174 34 L HN 0.476 nan 8.230 nan 0.000 0.438 35 S N 0.738 116.430 115.700 -0.014 0.000 2.694 35 S HA 0.160 4.630 4.470 0.000 0.000 0.278 35 S C 0.873 175.491 174.600 0.030 0.000 1.152 35 S CA -0.452 57.762 58.200 0.024 0.000 1.010 35 S CB 0.629 63.849 63.200 0.033 0.000 1.104 35 S HN 0.638 nan 8.310 nan 0.000 0.547 36 Y N 1.088 121.372 120.300 -0.028 0.000 2.145 36 Y HA -0.130 4.420 4.550 0.000 0.000 0.286 36 Y C 2.646 178.523 175.900 -0.039 0.000 1.145 36 Y CA 2.210 60.286 58.100 -0.040 0.000 1.148 36 Y CB -0.293 38.154 38.460 -0.020 0.000 0.981 36 Y HN 0.826 nan 8.280 nan 0.000 0.507 37 K N 0.460 120.816 120.400 -0.074 0.000 2.074 37 K HA -0.253 4.067 4.320 0.000 0.000 0.209 37 K C 1.728 178.226 176.600 -0.170 0.000 1.048 37 K CA 2.262 58.472 56.287 -0.129 0.000 0.926 37 K CB -0.221 32.272 32.500 -0.012 0.000 0.713 37 K HN 0.527 nan 8.250 nan 0.000 0.444 38 E N -0.294 119.834 120.200 -0.119 0.000 2.208 38 E HA -0.122 4.229 4.350 0.000 0.000 0.193 38 E C 2.042 178.554 176.600 -0.147 0.000 0.988 38 E CA 0.723 57.058 56.400 -0.108 0.000 0.828 38 E CB 0.053 29.711 29.700 -0.070 0.000 0.763 38 E HN 0.350 nan 8.360 nan 0.000 0.478 39 M N 0.310 119.787 119.600 -0.204 0.000 2.236 39 M HA -0.022 4.458 4.480 0.000 0.000 0.266 39 M C 2.313 178.443 176.300 -0.284 0.000 1.070 39 M CA 0.904 56.073 55.300 -0.219 0.000 1.137 39 M CB -0.412 32.065 32.600 -0.206 0.000 1.378 39 M HN 0.197 nan 8.290 nan 0.000 0.426 40 L N 0.010 120.969 121.223 -0.439 0.000 2.109 40 L HA -0.133 4.207 4.340 0.000 0.000 0.207 40 L C 0.812 177.547 176.870 -0.224 0.000 1.086 40 L CA 1.099 55.699 54.840 -0.400 0.000 0.760 40 L CB -0.084 41.631 42.059 -0.574 0.000 0.910 40 L HN 0.281 nan 8.230 nan 0.000 0.437 41 E N -0.425 119.660 120.200 -0.190 0.000 2.545 41 E HA -0.003 4.347 4.350 0.000 0.000 0.271 41 E C 0.323 176.861 176.600 -0.103 0.000 1.508 41 E CA 0.231 56.559 56.400 -0.121 0.000 1.774 41 E CB 0.059 29.701 29.700 -0.098 0.000 1.460 41 E HN 0.381 nan 8.360 nan 0.000 0.449 42 S N -1.028 114.606 115.700 -0.110 0.000 2.708 42 S HA 0.005 4.475 4.470 0.000 0.000 0.214 42 S C 0.174 174.716 174.600 -0.096 0.000 0.820 42 S CA -0.716 57.429 58.200 -0.091 0.000 1.439 42 S CB -0.170 62.978 63.200 -0.087 0.000 1.275 42 S HN 0.310 nan 8.310 nan 0.000 0.588 43 N N 1.800 120.437 118.700 -0.105 0.000 2.714 43 N HA -0.161 4.579 4.740 0.000 0.000 0.250 43 N C 0.043 175.481 175.510 -0.119 0.000 1.117 43 N CA 0.940 53.929 53.050 -0.102 0.000 0.719 43 N CB -1.664 36.775 38.487 -0.081 0.000 1.081 43 N HN 0.558 nan 8.380 nan 0.000 0.557 44 N N 0.291 118.910 118.700 -0.135 0.000 2.463 44 N HA 0.035 4.775 4.740 0.000 0.000 0.181 44 N C 0.504 175.919 175.510 -0.158 0.000 1.078 44 N CA 0.793 53.758 53.050 -0.142 0.000 0.902 44 N CB 0.674 39.084 38.487 -0.128 0.000 0.970 44 N HN 0.386 nan 8.380 nan 0.000 0.451 45 V N -1.304 118.512 119.914 -0.163 0.000 2.777 45 V HA 0.538 4.658 4.120 0.000 0.000 0.306 45 V C -0.614 175.412 176.094 -0.114 0.000 1.112 45 V CA -1.031 61.177 62.300 -0.153 0.000 0.917 45 V CB 2.092 33.828 31.823 -0.145 0.000 1.018 45 V HN -0.181 nan 8.190 nan 0.000 0.426 46 I N 2.884 123.396 120.570 -0.098 0.000 2.339 46 I HA 0.555 4.725 4.170 0.000 0.000 0.290 46 I C 0.134 176.241 176.117 -0.016 0.000 0.994 46 I CA -0.187 61.087 61.300 -0.043 0.000 1.191 46 I CB 2.081 40.059 38.000 -0.037 0.000 1.343 46 I HN 0.709 nan 8.210 nan 0.000 0.458 47 T N 6.112 120.693 114.554 0.044 0.000 2.824 47 T HA 0.376 4.726 4.350 0.000 0.000 0.280 47 T C -0.696 174.076 174.700 0.119 0.000 0.995 47 T CA -0.268 61.871 62.100 0.065 0.000 1.009 47 T CB 1.183 70.123 68.868 0.119 0.000 0.955 47 T HN 0.323 nan 8.240 nan 0.000 0.452 48 F N 3.948 123.835 119.950 -0.104 0.000 2.443 48 F HA 0.388 4.915 4.527 0.000 0.000 0.369 48 F C 0.839 176.529 175.800 -0.184 0.000 1.090 48 F CA -1.282 56.638 58.000 -0.132 0.000 1.129 48 F CB 0.324 39.153 39.000 -0.285 0.000 1.367 48 F HN 0.466 nan 8.300 nan 0.000 0.465 49 N N 3.756 122.156 118.700 -0.500 0.000 2.651 49 N HA 0.007 4.748 4.740 0.000 0.000 0.193 49 N C 0.960 175.997 175.510 -0.788 0.000 1.149 49 N CA 1.028 53.790 53.050 -0.480 0.000 0.933 49 N CB -0.209 38.132 38.487 -0.243 0.000 0.974 49 N HN 0.931 nan 8.380 nan 0.000 0.448 50 G N 0.477 108.185 108.800 -1.821 0.000 2.880 50 G HA2 -0.262 3.698 3.960 0.000 0.000 0.617 50 G HA3 -0.262 3.698 3.960 0.000 0.000 0.617 50 G C -0.328 174.246 174.900 -0.543 0.000 1.493 50 G CA -0.637 43.511 45.100 -1.587 0.000 0.916 50 G HN 0.190 nan 8.290 nan 0.000 0.553 51 L N 0.662 121.871 121.223 -0.022 0.000 2.439 51 L HA 0.497 4.837 4.340 0.000 0.000 0.261 51 L C 2.101 179.027 176.870 0.094 0.000 1.153 51 L CA -0.156 54.754 54.840 0.116 0.000 0.808 51 L CB 0.870 43.059 42.059 0.217 0.000 1.126 51 L HN 1.010 nan 8.230 nan 0.000 0.460 52 A N 1.653 124.516 122.820 0.072 0.000 1.968 52 A HA -0.120 4.201 4.320 0.000 0.000 0.217 52 A C 1.424 179.055 177.584 0.078 0.000 1.169 52 A CA 1.277 53.351 52.037 0.061 0.000 0.638 52 A CB -0.552 18.479 19.000 0.051 0.000 0.812 52 A HN 0.903 nan 8.150 nan 0.000 0.446 53 N N -0.775 117.984 118.700 0.098 0.000 2.313 53 N HA 0.146 4.886 4.740 0.000 0.000 0.207 53 N C 0.038 175.635 175.510 0.146 0.000 1.141 53 N CA 0.703 53.824 53.050 0.117 0.000 0.830 53 N CB 0.065 38.643 38.487 0.152 0.000 1.008 53 N HN 0.231 nan 8.380 nan 0.000 0.481 54 S N -1.094 114.688 115.700 0.137 0.000 2.794 54 S HA 0.850 5.320 4.470 0.000 0.000 0.299 54 S C -1.039 173.565 174.600 0.006 0.000 1.179 54 S CA 0.085 58.358 58.200 0.120 0.000 0.838 54 S CB 0.993 64.368 63.200 0.292 0.000 1.206 54 S HN 0.554 nan 8.310 nan 0.000 0.523 55 S N -0.185 115.340 115.700 -0.292 0.000 2.721 55 S HA 0.424 4.895 4.470 0.000 0.000 0.283 55 S C -0.668 173.436 174.600 -0.827 0.000 1.220 55 S CA 0.077 58.007 58.200 -0.451 0.000 1.138 55 S CB -0.385 62.766 63.200 -0.082 0.000 1.284 55 S HN 1.637 nan 8.310 nan 0.000 0.459 56 S N 0.324 115.746 115.700 -0.463 0.000 3.410 56 S HA -0.184 4.286 4.470 0.000 0.000 0.369 56 S C -0.384 173.621 174.600 -0.992 0.000 0.961 56 S CA 0.929 58.731 58.200 -0.664 0.000 1.248 56 S CB -2.126 61.099 63.200 0.040 0.000 0.914 56 S HN 0.697 nan 8.310 nan 0.000 0.497 57 Y N 0.883 120.928 120.300 -0.424 0.000 2.603 57 Y HA 0.155 4.705 4.550 0.000 0.000 0.341 57 Y C 1.619 177.553 175.900 0.057 0.000 1.272 57 Y CA -0.318 57.756 58.100 -0.044 0.000 1.891 57 Y CB -0.426 38.093 38.460 0.100 0.000 1.910 57 Y HN 0.485 nan 8.280 nan 0.000 0.432 58 H N -1.211 118.044 119.070 0.307 0.000 2.681 58 H HA 0.120 4.677 4.556 0.000 0.000 0.268 58 H C 0.422 175.886 175.328 0.226 0.000 0.967 58 H CA 0.164 56.323 56.048 0.185 0.000 1.233 58 H CB 0.279 30.102 29.762 0.100 0.000 1.445 58 H HN 0.226 nan 8.280 nan 0.000 0.494 59 T N 3.356 118.174 114.554 0.439 0.000 2.992 59 T HA 0.218 4.568 4.350 0.000 0.000 0.299 59 T C 0.176 175.217 174.700 0.570 0.000 1.027 59 T CA -0.087 62.252 62.100 0.398 0.000 1.001 59 T CB -0.729 68.314 68.868 0.292 0.000 1.005 59 T HN 0.022 nan 8.240 nan 0.000 0.599 60 F N 2.335 122.403 119.950 0.195 0.000 2.371 60 F HA 0.516 5.043 4.527 0.000 0.000 0.329 60 F C 0.574 176.477 175.800 0.170 0.000 1.107 60 F CA -1.304 56.802 58.000 0.177 0.000 1.137 60 F CB 1.090 40.172 39.000 0.137 0.000 1.214 60 F HN 0.168 nan 8.300 nan 0.000 0.536 61 L N 6.086 127.506 121.223 0.327 0.000 2.595 61 L HA 0.247 4.587 4.340 0.000 0.000 0.259 61 L C -1.573 175.421 176.870 0.207 0.000 1.033 61 L CA -0.545 54.460 54.840 0.276 0.000 0.901 61 L CB 1.205 43.452 42.059 0.314 0.000 1.151 61 L HN 0.486 nan 8.230 nan 0.000 0.453 62 L N 4.406 125.705 121.223 0.126 0.000 2.369 62 L HA 0.320 4.660 4.340 0.000 0.000 0.279 62 L C -0.584 176.315 176.870 0.049 0.000 1.108 62 L CA 0.686 55.535 54.840 0.013 0.000 0.852 62 L CB 1.009 43.078 42.059 0.017 0.000 1.169 62 L HN 0.593 nan 8.230 nan 0.000 0.452 63 D N 4.564 124.961 120.400 -0.006 0.000 2.472 63 D HA 0.118 4.758 4.640 0.000 0.000 0.234 63 D C 0.931 177.227 176.300 -0.007 0.000 1.088 63 D CA -0.282 53.748 54.000 0.050 0.000 0.882 63 D CB 1.004 41.896 40.800 0.154 0.000 1.037 63 D HN 0.521 nan 8.370 nan 0.000 0.520 64 E N 2.315 122.527 120.200 0.020 0.000 2.012 64 E HA -0.185 4.165 4.350 0.000 0.000 0.197 64 E C 1.403 178.015 176.600 0.020 0.000 1.007 64 E CA 1.030 57.439 56.400 0.016 0.000 0.816 64 E CB 0.223 29.945 29.700 0.037 0.000 0.762 64 E HN 0.563 nan 8.360 nan 0.000 0.451 65 E N 0.638 120.862 120.200 0.041 0.000 2.086 65 E HA -0.217 4.133 4.350 0.000 0.000 0.205 65 E C 1.996 178.621 176.600 0.042 0.000 1.027 65 E CA 1.199 57.628 56.400 0.048 0.000 0.830 65 E CB -0.417 29.322 29.700 0.065 0.000 0.751 65 E HN 0.248 nan 8.360 nan 0.000 0.456 66 R N 0.406 120.932 120.500 0.044 0.000 2.323 66 R HA 0.072 4.412 4.340 0.000 0.000 0.198 66 R C 0.970 177.250 176.300 -0.034 0.000 0.988 66 R CA 0.525 56.643 56.100 0.030 0.000 1.041 66 R CB -0.065 30.281 30.300 0.077 0.000 0.926 66 R HN -0.002 nan 8.270 nan 0.000 0.476 67 S N 0.524 116.200 115.700 -0.040 0.000 3.477 67 S HA -0.205 4.265 4.470 0.000 0.000 0.357 67 S C -0.243 174.274 174.600 -0.138 0.000 1.083 67 S CA 0.925 59.087 58.200 -0.064 0.000 1.042 67 S CB -0.591 62.590 63.200 -0.032 0.000 0.911 67 S HN 0.413 nan 8.310 nan 0.000 0.490 68 R N 0.032 120.387 120.500 -0.242 0.000 2.912 68 R HA 0.701 5.041 4.340 0.000 0.000 0.262 68 R C -0.705 175.271 176.300 -0.541 0.000 1.057 68 R CA -0.997 54.856 56.100 -0.412 0.000 0.981 68 R CB 0.963 30.912 30.300 -0.585 0.000 1.201 68 R HN 0.267 nan 8.270 nan 0.000 0.484 69 L N 2.533 123.411 121.223 -0.575 0.000 2.377 69 L HA 0.437 4.778 4.340 0.000 0.000 0.270 69 L C -1.449 175.177 176.870 -0.408 0.000 0.991 69 L CA -0.443 54.089 54.840 -0.514 0.000 0.851 69 L CB 0.641 42.322 42.059 -0.630 0.000 1.218 69 L HN 0.632 nan 8.230 nan 0.000 0.420 70 Y N 3.872 124.137 120.300 -0.057 0.000 2.300 70 Y HA 0.584 5.134 4.550 0.000 0.000 0.328 70 Y C 0.452 176.402 175.900 0.083 0.000 1.270 70 Y CA -0.440 57.694 58.100 0.056 0.000 1.352 70 Y CB 1.621 40.170 38.460 0.149 0.000 1.286 70 Y HN 0.340 nan 8.280 nan 0.000 0.536 71 V N 0.583 120.739 119.914 0.403 0.000 2.891 71 V HA 0.563 4.683 4.120 0.000 0.000 0.304 71 V C -0.211 176.163 176.094 0.466 0.000 1.171 71 V CA -1.009 61.516 62.300 0.375 0.000 0.943 71 V CB 2.085 34.103 31.823 0.324 0.000 1.037 71 V HN 0.937 nan 8.190 nan 0.000 0.427 72 G N 1.772 110.817 108.800 0.409 0.000 2.371 72 G HA2 0.890 4.850 3.960 0.000 0.000 0.326 72 G HA3 0.890 4.850 3.960 0.000 0.000 0.326 72 G C -0.409 174.665 174.900 0.291 0.000 1.127 72 G CA 0.271 45.563 45.100 0.321 0.000 0.885 72 G HN 1.303 nan 8.290 nan 0.000 0.477 73 A N 1.874 124.826 122.820 0.221 0.000 2.534 73 A HA 0.783 5.103 4.320 0.000 0.000 0.300 73 A C -0.246 177.285 177.584 -0.090 0.000 1.223 73 A CA -0.803 51.265 52.037 0.052 0.000 0.666 73 A CB 0.732 19.764 19.000 0.053 0.000 1.316 73 A HN 0.723 nan 8.150 nan 0.000 0.468 74 K N 0.917 121.150 120.400 -0.278 0.000 2.436 74 K HA 0.118 4.438 4.320 0.000 0.000 0.282 74 K C -0.629 175.795 176.600 -0.293 0.000 1.044 74 K CA 0.741 56.678 56.287 -0.584 0.000 1.028 74 K CB -0.142 31.976 32.500 -0.635 0.000 0.919 74 K HN 0.535 nan 8.250 nan 0.000 0.474 75 D N 2.201 122.335 120.400 -0.444 0.000 2.978 75 D HA -0.253 4.387 4.640 0.000 0.000 0.226 75 D C -0.407 175.507 176.300 -0.643 0.000 1.189 75 D CA 1.330 55.048 54.000 -0.470 0.000 0.810 75 D CB -0.706 39.821 40.800 -0.454 0.000 1.096 75 D HN 0.589 nan 8.370 nan 0.000 0.414 76 H N -1.339 117.680 119.070 -0.085 0.000 3.016 76 H HA 0.602 5.158 4.556 0.000 0.000 0.362 76 H C 0.070 175.385 175.328 -0.022 0.000 1.233 76 H CA -0.586 55.407 56.048 -0.093 0.000 1.124 76 H CB 1.617 31.278 29.762 -0.169 0.000 1.850 76 H HN -0.140 nan 8.280 nan 0.000 0.549 77 I N 2.665 123.242 120.570 0.011 0.000 2.503 77 I HA 0.157 4.327 4.170 0.000 0.000 0.282 77 I C -0.771 175.438 176.117 0.153 0.000 1.059 77 I CA -0.333 61.061 61.300 0.157 0.000 1.081 77 I CB 0.845 38.901 38.000 0.094 0.000 1.210 77 I HN 0.182 nan 8.210 nan 0.000 0.450 78 F N 2.841 122.963 119.950 0.286 0.000 2.362 78 F HA 0.528 5.055 4.527 0.000 0.000 0.311 78 F C 0.972 176.755 175.800 -0.029 0.000 1.161 78 F CA -0.679 57.332 58.000 0.018 0.000 1.085 78 F CB 1.178 39.878 39.000 -0.501 0.000 1.311 78 F HN 0.273 nan 8.300 nan 0.000 0.524 79 S N 1.071 116.573 115.700 -0.331 0.000 2.571 79 S HA 0.510 4.981 4.470 0.000 0.000 0.238 79 S C -1.297 172.971 174.600 -0.555 0.000 1.153 79 S CA -0.518 57.347 58.200 -0.558 0.000 1.141 79 S CB -0.497 62.022 63.200 -1.135 0.000 1.133 79 S HN 0.356 nan 8.310 nan 0.000 0.464 80 F N 2.971 122.726 119.950 -0.325 0.000 2.379 80 F HA 0.475 5.002 4.527 0.000 0.000 0.332 80 F C 1.004 176.646 175.800 -0.263 0.000 1.096 80 F CA -0.843 57.004 58.000 -0.256 0.000 1.105 80 F CB 0.719 39.515 39.000 -0.341 0.000 1.189 80 F HN 0.414 nan 8.300 nan 0.000 0.515 81 N N 2.511 121.238 118.700 0.045 0.000 2.458 81 N HA 0.133 4.874 4.740 0.000 0.000 0.270 81 N C 0.687 176.213 175.510 0.026 0.000 1.102 81 N CA 0.056 53.096 53.050 -0.016 0.000 0.967 81 N CB 0.900 39.392 38.487 0.008 0.000 1.078 81 N HN 0.658 nan 8.380 nan 0.000 0.471 82 L N 2.845 124.054 121.223 -0.023 0.000 2.549 82 L HA -0.082 4.259 4.340 0.000 0.000 0.229 82 L C 1.552 178.515 176.870 0.156 0.000 1.158 82 L CA 0.367 55.254 54.840 0.079 0.000 0.842 82 L CB -0.016 42.047 42.059 0.007 0.000 0.952 82 L HN 0.395 nan 8.230 nan 0.000 0.452 83 V N -1.892 118.068 119.914 0.076 0.000 2.795 83 V HA 0.087 4.207 4.120 0.000 0.000 0.243 83 V C 0.705 176.826 176.094 0.044 0.000 1.069 83 V CA 0.631 62.960 62.300 0.048 0.000 1.089 83 V CB -0.005 31.830 31.823 0.021 0.000 0.756 83 V HN 0.415 nan 8.190 nan 0.000 0.471 84 N N 0.340 119.078 118.700 0.064 0.000 2.629 84 N HA 0.236 4.976 4.740 0.000 0.000 0.277 84 N C 0.321 175.905 175.510 0.123 0.000 1.188 84 N CA -0.180 52.910 53.050 0.067 0.000 0.835 84 N CB 1.893 40.406 38.487 0.044 0.000 1.420 84 N HN 0.345 nan 8.380 nan 0.000 0.542 85 I N -0.429 120.226 120.570 0.142 0.000 3.294 85 I HA -0.002 4.168 4.170 0.000 0.000 0.287 85 I C 1.340 177.670 176.117 0.355 0.000 1.328 85 I CA 0.432 61.866 61.300 0.223 0.000 1.375 85 I CB 0.002 37.991 38.000 -0.019 0.000 1.045 85 I HN -0.015 nan 8.210 nan 0.000 0.522 86 K N 1.148 121.702 120.400 0.256 0.000 2.305 86 K HA 0.024 4.345 4.320 0.000 0.000 0.199 86 K C 0.119 176.860 176.600 0.236 0.000 1.047 86 K CA 0.565 57.024 56.287 0.287 0.000 0.976 86 K CB -0.254 32.339 32.500 0.154 0.000 0.765 86 K HN 0.438 nan 8.250 nan 0.000 0.474 87 D N 0.434 120.930 120.400 0.159 0.000 2.329 87 D HA 0.247 4.887 4.640 0.000 0.000 0.232 87 D C -0.955 175.377 176.300 0.054 0.000 1.088 87 D CA -0.535 53.466 54.000 0.002 0.000 0.835 87 D CB 0.164 40.957 40.800 -0.012 0.000 1.078 87 D HN -0.065 nan 8.370 nan 0.000 0.495 88 F N 0.549 120.414 119.950 -0.142 0.000 2.693 88 F HA 0.485 5.013 4.527 0.000 0.000 0.309 88 F C -1.320 174.327 175.800 -0.254 0.000 1.129 88 F CA -1.033 56.778 58.000 -0.315 0.000 0.948 88 F CB 0.985 39.582 39.000 -0.671 0.000 1.315 88 F HN 0.142 nan 8.300 nan 0.000 0.447 89 Q N 1.878 121.668 119.800 -0.017 0.000 2.301 89 Q HA 0.570 4.911 4.340 0.000 0.000 0.267 89 Q C -1.210 174.881 176.000 0.151 0.000 1.035 89 Q CA -1.203 54.612 55.803 0.020 0.000 0.856 89 Q CB 3.150 31.851 28.738 -0.061 0.000 1.337 89 Q HN 0.824 nan 8.270 nan 0.000 0.450 90 K N 0.672 121.189 120.400 0.194 0.000 2.433 90 K HA 0.723 5.043 4.320 0.000 0.000 0.252 90 K C -1.220 175.447 176.600 0.112 0.000 1.015 90 K CA -0.756 55.566 56.287 0.058 0.000 0.860 90 K CB 1.568 33.959 32.500 -0.182 0.000 1.359 90 K HN 0.485 nan 8.250 nan 0.000 0.452 91 I N 1.591 122.150 120.570 -0.017 0.000 2.569 91 I HA 0.223 4.393 4.170 0.000 0.000 0.290 91 I C -1.161 174.946 176.117 -0.017 0.000 1.088 91 I CA -1.338 59.922 61.300 -0.067 0.000 1.047 91 I CB 2.519 40.362 38.000 -0.262 0.000 1.237 91 I HN 0.359 nan 8.210 nan 0.000 0.421 92 V N 5.210 125.114 119.914 -0.016 0.000 2.348 92 V HA 0.239 4.360 4.120 0.000 0.000 0.270 92 V C -1.049 175.018 176.094 -0.046 0.000 1.037 92 V CA -0.286 61.962 62.300 -0.087 0.000 0.872 92 V CB 1.112 32.933 31.823 -0.003 0.000 1.002 92 V HN 0.643 nan 8.190 nan 0.000 0.464 93 W N 10.436 131.528 121.300 -0.348 0.000 2.492 93 W HA 0.548 5.209 4.660 0.000 0.000 0.287 93 W C -2.537 173.804 176.519 -0.297 0.000 1.008 93 W CA -2.415 54.777 57.345 -0.256 0.000 1.557 93 W CB 2.205 31.518 29.460 -0.245 0.000 1.419 93 W HN 0.437 nan 8.180 nan 0.000 0.408 94 P HA 0.176 nan 4.420 nan 0.000 0.282 94 P C -0.283 176.893 177.300 -0.205 0.000 1.327 94 P CA 0.146 63.110 63.100 -0.226 0.000 0.949 94 P CB 1.434 33.013 31.700 -0.201 0.000 1.445 95 V N -0.340 119.492 119.914 -0.137 0.000 3.393 95 V HA -0.168 3.952 4.120 0.000 0.000 0.487 95 V C 0.691 176.697 176.094 -0.147 0.000 0.682 95 V CA 0.294 62.528 62.300 -0.111 0.000 2.033 95 V CB -1.368 30.370 31.823 -0.141 0.000 2.477 95 V HN 0.607 nan 8.190 nan 0.000 0.503 96 S N 4.838 120.466 115.700 -0.120 0.000 2.608 96 S HA 0.476 4.946 4.470 0.000 0.000 0.261 96 S C 0.738 175.199 174.600 -0.231 0.000 1.314 96 S CA 0.482 58.539 58.200 -0.240 0.000 0.992 96 S CB 0.526 63.664 63.200 -0.102 0.000 0.935 96 S HN 0.691 nan 8.310 nan 0.000 0.564 97 Y N 0.728 121.030 120.300 0.003 0.000 2.114 97 Y HA -0.133 4.418 4.550 0.000 0.000 0.284 97 Y C 3.187 179.084 175.900 -0.005 0.000 1.143 97 Y CA 1.730 59.826 58.100 -0.006 0.000 1.135 97 Y CB -1.386 37.070 38.460 -0.006 0.000 0.980 97 Y HN 0.657 nan 8.280 nan 0.000 0.499 98 T N 0.067 114.714 114.554 0.154 0.000 2.624 98 T HA -0.303 4.047 4.350 0.000 0.000 0.268 98 T C 1.909 176.640 174.700 0.052 0.000 1.041 98 T CA 2.039 64.192 62.100 0.089 0.000 1.159 98 T CB -0.369 68.534 68.868 0.059 0.000 0.863 98 T HN 0.136 nan 8.240 nan 0.000 0.434 99 R N 1.263 121.774 120.500 0.019 0.000 2.073 99 R HA 0.035 4.376 4.340 0.000 0.000 0.234 99 R C 2.358 178.679 176.300 0.035 0.000 1.134 99 R CA 1.696 57.799 56.100 0.005 0.000 0.952 99 R CB -0.606 29.683 30.300 -0.018 0.000 0.850 99 R HN 0.263 nan 8.270 nan 0.000 0.433 100 R N -0.132 120.382 120.500 0.024 0.000 2.159 100 R HA -0.116 4.225 4.340 0.000 0.000 0.237 100 R C 1.114 177.424 176.300 0.017 0.000 1.131 100 R CA 2.103 58.220 56.100 0.028 0.000 0.982 100 R CB -0.275 30.040 30.300 0.026 0.000 0.868 100 R HN 0.353 nan 8.270 nan 0.000 0.453 101 D N -0.696 119.717 120.400 0.020 0.000 2.216 101 D HA -0.050 4.590 4.640 0.000 0.000 0.208 101 D C 1.263 177.565 176.300 0.004 0.000 0.960 101 D CA 0.860 54.837 54.000 -0.039 0.000 0.861 101 D CB 0.218 41.014 40.800 -0.006 0.000 0.985 101 D HN 0.266 nan 8.370 nan 0.000 0.493 102 E N -0.379 119.871 120.200 0.083 0.000 2.338 102 E HA -0.123 4.228 4.350 0.000 0.000 0.197 102 E C 1.678 178.373 176.600 0.158 0.000 1.007 102 E CA 0.256 56.742 56.400 0.143 0.000 0.849 102 E CB 0.054 29.814 29.700 0.100 0.000 0.774 102 E HN 0.290 nan 8.360 nan 0.000 0.506 103 c N 0.777 119.454 118.600 0.128 0.000 2.485 103 c HA 0.033 4.603 4.570 0.000 0.000 0.278 103 c C 2.528 176.667 174.090 0.081 0.000 1.356 103 c CA 0.523 56.946 56.329 0.157 0.000 1.747 103 c CB -0.468 42.148 42.510 0.177 0.000 2.001 103 c HN 0.328 nan 8.230 nan 0.000 0.501 104 K N -0.764 119.632 120.400 -0.007 0.000 2.057 104 K HA -0.159 4.161 4.320 0.000 0.000 0.206 104 K C 2.016 178.586 176.600 -0.050 0.000 1.050 104 K CA 1.728 57.944 56.287 -0.118 0.000 0.935 104 K CB -0.533 31.781 32.500 -0.310 0.000 0.715 104 K HN 0.758 nan 8.250 nan 0.000 0.439 105 W N 0.549 121.866 121.300 0.027 0.000 2.465 105 W HA -0.030 4.631 4.660 0.000 0.000 0.268 105 W C 1.983 178.506 176.519 0.006 0.000 1.242 105 W CA 0.230 57.583 57.345 0.012 0.000 1.248 105 W CB 0.158 29.622 29.460 0.007 0.000 1.118 105 W HN 0.227 nan 8.180 nan 0.000 0.587 106 A N 0.092 123.064 122.820 0.254 0.000 2.239 106 A HA 0.248 4.568 4.320 0.000 0.000 0.209 106 A C 1.687 179.344 177.584 0.121 0.000 1.171 106 A CA 1.134 53.272 52.037 0.168 0.000 0.768 106 A CB -1.104 18.027 19.000 0.218 0.000 0.790 106 A HN 0.538 nan 8.150 nan 0.000 0.478 107 G N -0.832 108.041 108.800 0.121 0.000 2.182 107 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 107 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 107 G C 0.024 174.919 174.900 -0.008 0.000 1.042 107 G CA 0.404 45.546 45.100 0.069 0.000 0.775 107 G HN 0.400 nan 8.290 nan 0.000 0.501 108 K N 0.265 120.641 120.400 -0.040 0.000 2.168 108 K HA 0.389 4.710 4.320 0.000 0.000 0.239 108 K C -0.171 176.417 176.600 -0.021 0.000 0.999 108 K CA -0.911 55.322 56.287 -0.090 0.000 0.900 108 K CB 0.795 33.187 32.500 -0.179 0.000 1.111 108 K HN 0.213 nan 8.250 nan 0.000 0.452 109 D N 2.141 122.543 120.400 0.005 0.000 2.374 109 D HA 0.060 4.700 4.640 0.000 0.000 0.240 109 D C 1.176 177.509 176.300 0.055 0.000 1.229 109 D CA -0.060 53.957 54.000 0.029 0.000 0.895 109 D CB 0.354 41.177 40.800 0.039 0.000 1.046 109 D HN 0.372 nan 8.370 nan 0.000 0.498 110 I N 3.399 123.987 120.570 0.031 0.000 2.236 110 I HA -0.353 3.818 4.170 0.000 0.000 0.249 110 I C 2.099 178.255 176.117 0.066 0.000 1.102 110 I CA 1.046 62.368 61.300 0.037 0.000 1.365 110 I CB -0.011 37.988 38.000 -0.002 0.000 1.051 110 I HN 0.502 nan 8.210 nan 0.000 0.420 111 L N -0.024 121.238 121.223 0.067 0.000 2.068 111 L HA -0.109 4.231 4.340 0.000 0.000 0.204 111 L C 1.823 178.779 176.870 0.143 0.000 1.076 111 L CA 1.364 56.254 54.840 0.083 0.000 0.753 111 L CB -0.430 41.666 42.059 0.063 0.000 0.910 111 L HN 0.093 nan 8.230 nan 0.000 0.439 112 K N -0.734 119.754 120.400 0.146 0.000 2.399 112 K HA 0.147 4.468 4.320 0.000 0.000 0.204 112 K C 0.760 177.458 176.600 0.163 0.000 1.023 112 K CA 0.025 56.427 56.287 0.192 0.000 1.127 112 K CB 0.682 33.243 32.500 0.103 0.000 0.856 112 K HN 0.268 nan 8.250 nan 0.000 0.514 113 E N -0.850 119.474 120.200 0.208 0.000 2.684 113 E HA 0.079 4.430 4.350 0.000 0.000 0.204 113 E C -0.004 176.791 176.600 0.324 0.000 0.900 113 E CA 0.083 56.622 56.400 0.232 0.000 1.481 113 E CB 0.529 30.382 29.700 0.254 0.000 1.468 113 E HN 0.077 nan 8.360 nan 0.000 0.778 114 c N 2.856 121.603 118.600 0.244 0.000 3.305 114 c HA 0.615 5.185 4.570 0.000 0.000 0.566 114 c C 0.612 174.787 174.090 0.142 0.000 1.178 114 c CA -0.261 56.186 56.329 0.197 0.000 1.317 114 c CB -2.107 40.473 42.510 0.117 0.000 1.634 114 c HN 0.268 nan 8.230 nan 0.000 0.643 115 A N 1.156 124.095 122.820 0.198 0.000 2.569 115 A HA 0.713 5.033 4.320 0.000 0.000 0.290 115 A C -0.671 176.901 177.584 -0.021 0.000 1.136 115 A CA -0.542 51.503 52.037 0.014 0.000 0.710 115 A CB 0.777 19.693 19.000 -0.139 0.000 1.303 115 A HN 0.291 nan 8.150 nan 0.000 0.413 116 N N 0.573 119.107 118.700 -0.277 0.000 2.645 116 N HA 0.461 5.201 4.740 0.000 0.000 0.233 116 N C -1.755 173.521 175.510 -0.391 0.000 1.058 116 N CA -0.171 52.662 53.050 -0.362 0.000 0.942 116 N CB -0.559 37.547 38.487 -0.635 0.000 1.210 116 N HN 0.354 nan 8.380 nan 0.000 0.512 117 F N 3.456 123.247 119.950 -0.266 0.000 2.413 117 F HA 0.342 4.869 4.527 0.000 0.000 0.359 117 F C 0.517 176.197 175.800 -0.201 0.000 1.122 117 F CA -0.885 57.005 58.000 -0.183 0.000 1.160 117 F CB 0.207 39.135 39.000 -0.121 0.000 1.146 117 F HN 0.222 nan 8.300 nan 0.000 0.514 118 I N 5.260 125.805 120.570 -0.042 0.000 2.598 118 I HA 0.008 4.178 4.170 0.000 0.000 0.284 118 I C 1.096 177.246 176.117 0.054 0.000 1.140 118 I CA 0.266 61.539 61.300 -0.045 0.000 1.420 118 I CB 0.432 38.442 38.000 0.016 0.000 1.387 118 I HN 0.453 nan 8.210 nan 0.000 0.553 119 K N 4.855 125.264 120.400 0.015 0.000 2.402 119 K HA 0.358 4.678 4.320 0.000 0.000 0.203 119 K C -0.620 176.024 176.600 0.073 0.000 1.077 119 K CA 0.270 56.591 56.287 0.057 0.000 1.051 119 K CB 0.912 33.418 32.500 0.010 0.000 0.907 119 K HN 0.344 nan 8.250 nan 0.000 0.554 120 V N 2.280 122.230 119.914 0.060 0.000 2.567 120 V HA 0.399 4.519 4.120 0.000 0.000 0.298 120 V C -0.964 175.191 176.094 0.101 0.000 1.047 120 V CA -0.673 61.680 62.300 0.088 0.000 0.880 120 V CB 2.427 34.298 31.823 0.079 0.000 1.009 120 V HN 0.052 nan 8.190 nan 0.000 0.429 121 L N 5.050 126.355 121.223 0.137 0.000 2.406 121 L HA 0.711 5.051 4.340 0.000 0.000 0.270 121 L C -0.816 176.143 176.870 0.149 0.000 0.982 121 L CA -0.154 54.768 54.840 0.136 0.000 0.843 121 L CB 1.701 43.869 42.059 0.182 0.000 1.225 121 L HN 0.620 nan 8.230 nan 0.000 0.412 122 E N 2.587 122.874 120.200 0.146 0.000 2.366 122 E HA 0.473 4.824 4.350 0.000 0.000 0.278 122 E C -0.948 175.754 176.600 0.170 0.000 0.923 122 E CA -0.813 55.680 56.400 0.156 0.000 0.761 122 E CB 2.468 32.263 29.700 0.158 0.000 1.231 122 E HN 0.547 nan 8.360 nan 0.000 0.443 123 A N 1.551 124.466 122.820 0.158 0.000 2.462 123 A HA 0.239 4.560 4.320 0.000 0.000 0.243 123 A C -0.453 177.275 177.584 0.240 0.000 1.076 123 A CA 0.274 52.412 52.037 0.169 0.000 0.773 123 A CB 0.152 19.231 19.000 0.132 0.000 1.010 123 A HN 0.734 nan 8.150 nan 0.000 0.493 124 Y N 2.349 122.728 120.300 0.131 0.000 2.972 124 Y HA 0.238 4.788 4.550 0.000 0.000 0.211 124 Y C 0.935 176.910 175.900 0.125 0.000 0.969 124 Y CA 0.312 58.500 58.100 0.146 0.000 1.574 124 Y CB -0.031 38.584 38.460 0.259 0.000 1.364 124 Y HN 0.673 nan 8.280 nan 0.000 0.467 125 N N 0.545 119.288 118.700 0.072 0.000 2.431 125 N HA 0.114 4.854 4.740 0.000 0.000 0.289 125 N C 0.597 176.108 175.510 0.002 0.000 1.277 125 N CA 0.263 53.270 53.050 -0.072 0.000 0.972 125 N CB 0.451 39.004 38.487 0.109 0.000 1.143 125 N HN 0.411 nan 8.380 nan 0.000 0.578 126 Q N -0.789 118.986 119.800 -0.042 0.000 2.432 126 Q HA 0.011 4.351 4.340 0.000 0.000 0.205 126 Q C 0.937 176.847 176.000 -0.151 0.000 0.945 126 Q CA 0.855 56.622 55.803 -0.060 0.000 0.924 126 Q CB 0.121 28.835 28.738 -0.040 0.000 1.016 126 Q HN 0.702 nan 8.270 nan 0.000 0.503 127 T N -3.481 110.995 114.554 -0.131 0.000 3.003 127 T HA 0.133 4.484 4.350 0.000 0.000 0.261 127 T C 0.040 174.635 174.700 -0.175 0.000 1.003 127 T CA -0.219 61.760 62.100 -0.202 0.000 0.917 127 T CB 0.204 68.901 68.868 -0.284 0.000 1.084 127 T HN 0.098 nan 8.240 nan 0.000 0.522 128 H N -0.285 118.818 119.070 0.055 0.000 2.865 128 H HA 0.753 5.309 4.556 0.000 0.000 0.372 128 H C -0.893 174.548 175.328 0.189 0.000 1.173 128 H CA -0.859 55.275 56.048 0.144 0.000 1.147 128 H CB 1.621 31.546 29.762 0.270 0.000 1.805 128 H HN 0.094 nan 8.280 nan 0.000 0.553 129 L N 1.147 122.506 121.223 0.227 0.000 2.330 129 L HA 0.402 4.742 4.340 0.000 0.000 0.271 129 L C -1.025 175.925 176.870 0.134 0.000 1.013 129 L CA -1.000 53.917 54.840 0.129 0.000 0.816 129 L CB 1.353 43.356 42.059 -0.093 0.000 1.287 129 L HN 0.494 nan 8.230 nan 0.000 0.435 130 Y N 1.239 121.511 120.300 -0.047 0.000 2.377 130 Y HA 0.707 5.258 4.550 0.000 0.000 0.339 130 Y C -0.308 175.495 175.900 -0.163 0.000 1.011 130 Y CA -0.597 57.355 58.100 -0.248 0.000 1.093 130 Y CB 1.756 40.052 38.460 -0.274 0.000 1.201 130 Y HN 0.607 nan 8.280 nan 0.000 0.455 131 A N 3.834 126.303 122.820 -0.585 0.000 2.475 131 A HA 0.844 5.165 4.320 0.000 0.000 0.301 131 A C -1.650 175.761 177.584 -0.289 0.000 1.059 131 A CA -0.538 51.343 52.037 -0.259 0.000 0.710 131 A CB 0.748 19.694 19.000 -0.090 0.000 1.288 131 A HN 0.754 nan 8.150 nan 0.000 0.408 132 c N 0.343 118.873 118.600 -0.118 0.000 2.880 132 c HA 0.955 5.525 4.570 0.000 0.000 0.320 132 c C 0.560 174.520 174.090 -0.216 0.000 1.176 132 c CA -0.135 56.091 56.329 -0.173 0.000 1.390 132 c CB 1.474 43.898 42.510 -0.144 0.000 1.846 132 c HN 1.466 nan 8.230 nan 0.000 0.478 133 G N 0.434 108.998 108.800 -0.393 0.000 2.727 133 G HA2 0.626 4.586 3.960 0.000 0.000 0.289 133 G HA3 0.626 4.586 3.960 0.000 0.000 0.289 133 G C -0.980 173.693 174.900 -0.379 0.000 1.418 133 G CA -0.301 44.574 45.100 -0.375 0.000 0.818 133 G HN 0.598 nan 8.290 nan 0.000 0.486 134 T N 1.181 115.573 114.554 -0.269 0.000 2.840 134 T HA 0.343 4.693 4.350 0.000 0.000 0.276 134 T C 1.353 175.891 174.700 -0.270 0.000 0.912 134 T CA 0.682 62.614 62.100 -0.279 0.000 1.116 134 T CB 0.374 69.132 68.868 -0.183 0.000 0.895 134 T HN 0.820 nan 8.240 nan 0.000 0.570 135 G N 2.825 111.441 108.800 -0.307 0.000 3.324 135 G HA2 0.313 4.273 3.960 0.000 0.000 0.232 135 G HA3 0.313 4.273 3.960 0.000 0.000 0.232 135 G C 0.890 175.769 174.900 -0.036 0.000 1.213 135 G CA -0.116 44.862 45.100 -0.204 0.000 1.637 135 G HN 1.270 nan 8.290 nan 0.000 0.572 136 A N -0.587 122.225 122.820 -0.013 0.000 2.734 136 A HA -0.134 4.186 4.320 0.000 0.000 0.296 136 A C 0.892 178.669 177.584 0.323 0.000 1.474 136 A CA 0.614 52.736 52.037 0.141 0.000 0.735 136 A CB -2.396 16.665 19.000 0.102 0.000 1.062 136 A HN 1.512 nan 8.150 nan 0.000 0.463 137 F N -2.197 117.800 119.950 0.078 0.000 3.058 137 F HA -0.173 4.354 4.527 0.000 0.000 0.295 137 F C 0.514 176.551 175.800 0.395 0.000 0.875 137 F CA 1.946 60.071 58.000 0.209 0.000 1.150 137 F CB -1.381 37.724 39.000 0.176 0.000 1.175 137 F HN 1.041 nan 8.300 nan 0.000 0.599 138 H N -0.084 118.972 119.070 -0.024 0.000 3.068 138 H HA 0.163 4.719 4.556 0.000 0.000 0.231 138 H C -2.762 172.373 175.328 -0.321 0.000 1.339 138 H CA -0.919 55.057 56.048 -0.120 0.000 1.433 138 H CB 1.034 30.850 29.762 0.090 0.000 2.168 138 H HN -0.072 nan 8.280 nan 0.000 0.623 139 P HA -0.040 nan 4.420 nan 0.000 0.263 139 P C 0.108 177.178 177.300 -0.383 0.000 1.168 139 P CA 0.501 63.285 63.100 -0.526 0.000 0.759 139 P CB 0.886 32.204 31.700 -0.637 0.000 0.782 140 I N 0.959 121.339 120.570 -0.317 0.000 2.969 140 I HA 0.594 4.764 4.170 0.000 0.000 0.307 140 I C -1.153 174.826 176.117 -0.231 0.000 1.149 140 I CA -1.380 59.790 61.300 -0.216 0.000 1.008 140 I CB 1.326 39.258 38.000 -0.113 0.000 1.232 140 I HN 0.253 nan 8.210 nan 0.000 0.435 141 c N 1.985 120.467 118.600 -0.198 0.000 2.802 141 c HA 0.934 5.504 4.570 0.000 0.000 0.307 141 c C 0.346 174.175 174.090 -0.436 0.000 1.222 141 c CA -0.249 55.901 56.329 -0.298 0.000 1.580 141 c CB 1.826 44.086 42.510 -0.416 0.000 2.119 141 c HN 1.056 nan 8.230 nan 0.000 0.479 142 T N -0.193 113.953 114.554 -0.680 0.000 2.769 142 T HA 0.608 4.959 4.350 0.000 0.000 0.306 142 T C -1.818 172.438 174.700 -0.740 0.000 1.400 142 T CA -0.231 61.514 62.100 -0.592 0.000 1.007 142 T CB 0.793 69.232 68.868 -0.716 0.000 1.392 142 T HN 0.499 nan 8.240 nan 0.000 0.500 143 Y N 0.757 120.878 120.300 -0.298 0.000 2.392 143 Y HA 0.758 5.309 4.550 0.000 0.000 0.323 143 Y C 0.448 176.249 175.900 -0.165 0.000 1.291 143 Y CA -1.046 56.943 58.100 -0.185 0.000 1.345 143 Y CB 0.906 39.331 38.460 -0.058 0.000 1.320 143 Y HN 0.397 nan 8.280 nan 0.000 0.518 144 I N 1.137 121.754 120.570 0.077 0.000 2.497 144 I HA 0.175 4.345 4.170 0.000 0.000 0.284 144 I C -0.602 175.470 176.117 -0.075 0.000 1.060 144 I CA -0.688 60.543 61.300 -0.115 0.000 1.071 144 I CB 1.661 39.469 38.000 -0.319 0.000 1.216 144 I HN 0.579 nan 8.210 nan 0.000 0.442 145 E N 4.614 124.717 120.200 -0.162 0.000 2.373 145 E HA 0.221 4.571 4.350 0.000 0.000 0.267 145 E C -0.356 176.102 176.600 -0.236 0.000 1.032 145 E CA 0.102 56.203 56.400 -0.498 0.000 0.889 145 E CB 1.854 31.346 29.700 -0.348 0.000 0.984 145 E HN 0.451 nan 8.360 nan 0.000 0.425 146 V N 3.663 123.429 119.914 -0.246 0.000 3.663 146 V HA 0.232 4.353 4.120 0.000 0.000 0.353 146 V C 0.235 176.286 176.094 -0.071 0.000 1.551 146 V CA 0.721 62.998 62.300 -0.039 0.000 1.331 146 V CB -0.056 31.793 31.823 0.044 0.000 1.059 146 V HN 0.993 nan 8.190 nan 0.000 0.502 147 G N 0.765 109.462 108.800 -0.172 0.000 2.750 147 G HA2 -0.303 3.657 3.960 0.000 0.000 0.333 147 G HA3 -0.303 3.657 3.960 0.000 0.000 0.333 147 G C 0.377 175.167 174.900 -0.183 0.000 1.363 147 G CA 0.667 45.670 45.100 -0.162 0.000 0.919 147 G HN 0.511 nan 8.290 nan 0.000 0.559 148 H N -0.042 118.893 119.070 -0.225 0.000 2.448 148 H HA 0.012 4.568 4.556 0.000 0.000 0.292 148 H C 0.640 175.840 175.328 -0.214 0.000 1.035 148 H CA 1.483 57.366 56.048 -0.276 0.000 1.349 148 H CB 0.200 29.674 29.762 -0.480 0.000 1.425 148 H HN 0.502 nan 8.280 nan 0.000 0.539 149 H N 1.540 120.702 119.070 0.154 0.000 2.556 149 H HA 0.122 4.678 4.556 0.000 0.000 0.310 149 H C -1.659 173.708 175.328 0.065 0.000 1.057 149 H CA -2.809 53.294 56.048 0.092 0.000 1.264 149 H CB 1.256 31.059 29.762 0.069 0.000 1.404 149 H HN 0.194 nan 8.280 nan 0.000 0.462 150 P HA -0.073 nan 4.420 nan 0.000 0.244 150 P C 1.026 178.374 177.300 0.081 0.000 1.211 150 P CA 0.650 63.811 63.100 0.101 0.000 0.760 150 P CB 0.526 32.274 31.700 0.080 0.000 0.961 151 E N 0.708 120.974 120.200 0.109 0.000 2.140 151 E HA -0.088 4.262 4.350 0.000 0.000 0.191 151 E C 0.913 177.551 176.600 0.063 0.000 0.973 151 E CA 0.613 57.053 56.400 0.067 0.000 0.829 151 E CB 0.022 29.750 29.700 0.047 0.000 0.781 151 E HN 0.143 nan 8.360 nan 0.000 0.466 152 D N 1.321 121.780 120.400 0.099 0.000 2.349 152 D HA -0.085 4.555 4.640 0.000 0.000 0.215 152 D C -0.250 176.084 176.300 0.057 0.000 1.016 152 D CA 0.512 54.559 54.000 0.079 0.000 0.870 152 D CB -0.450 40.415 40.800 0.108 0.000 0.917 152 D HN 0.314 nan 8.370 nan 0.000 0.524 153 N N 0.836 119.568 118.700 0.054 0.000 2.684 153 N HA -0.240 4.501 4.740 0.000 0.000 0.284 153 N C -0.821 174.727 175.510 0.063 0.000 1.067 153 N CA 0.331 53.404 53.050 0.038 0.000 0.791 153 N CB -2.017 36.465 38.487 -0.008 0.000 0.934 153 N HN 0.139 nan 8.380 nan 0.000 0.566 154 I N -0.457 120.168 120.570 0.092 0.000 2.612 154 I HA 0.445 4.615 4.170 0.000 0.000 0.295 154 I C 0.550 176.823 176.117 0.259 0.000 1.011 154 I CA -0.164 61.205 61.300 0.115 0.000 1.326 154 I CB 0.522 38.552 38.000 0.051 0.000 1.427 154 I HN 0.446 nan 8.210 nan 0.000 0.537 155 F N 4.242 124.182 119.950 -0.017 0.000 2.526 155 F HA 0.259 4.786 4.527 0.000 0.000 0.379 155 F C 0.052 175.823 175.800 -0.048 0.000 1.506 155 F CA -0.703 57.284 58.000 -0.021 0.000 1.076 155 F CB 0.280 39.292 39.000 0.020 0.000 1.746 155 F HN 0.351 nan 8.300 nan 0.000 0.520 156 K N 2.831 123.193 120.400 -0.063 0.000 2.258 156 K HA 0.266 4.586 4.320 0.000 0.000 0.284 156 K C -0.517 175.957 176.600 -0.209 0.000 1.051 156 K CA -0.540 55.679 56.287 -0.114 0.000 0.923 156 K CB 1.003 33.470 32.500 -0.056 0.000 1.046 156 K HN 0.340 nan 8.250 nan 0.000 0.474 157 L N 6.259 127.331 121.223 -0.252 0.000 2.385 157 L HA 0.106 4.446 4.340 0.000 0.000 0.285 157 L C -0.345 176.396 176.870 -0.216 0.000 1.125 157 L CA 0.149 54.798 54.840 -0.318 0.000 0.890 157 L CB 0.649 42.479 42.059 -0.381 0.000 1.251 157 L HN 0.778 nan 8.230 nan 0.000 0.445 158 Q N 3.808 123.534 119.800 -0.124 0.000 2.442 158 Q HA -0.035 4.305 4.340 0.000 0.000 0.244 158 Q C 0.172 176.122 176.000 -0.084 0.000 1.302 158 Q CA 0.268 56.066 55.803 -0.009 0.000 0.889 158 Q CB 0.352 29.189 28.738 0.166 0.000 1.578 158 Q HN 0.624 nan 8.270 nan 0.000 0.526 159 D N 0.664 120.930 120.400 -0.223 0.000 2.025 159 D HA 0.003 4.644 4.640 0.000 0.000 0.270 159 D C 0.844 176.575 176.300 -0.949 0.000 1.135 159 D CA 0.370 54.105 54.000 -0.441 0.000 0.978 159 D CB 0.519 41.078 40.800 -0.401 0.000 1.178 159 D HN 0.477 nan 8.370 nan 0.000 0.487 160 S N -1.504 113.589 115.700 -1.012 0.000 3.109 160 S HA -0.315 4.156 4.470 0.000 0.000 0.632 160 S C 1.259 175.178 174.600 -1.136 0.000 2.927 160 S CA 1.820 59.470 58.200 -0.917 0.000 3.233 160 S CB -1.487 61.405 63.200 -0.514 0.000 0.325 160 S HN 0.742 nan 8.310 nan 0.000 1.720 161 H N -0.251 118.692 119.070 -0.212 0.000 1.452 161 H HA -0.281 4.275 4.556 0.000 0.000 0.090 161 H C 0.986 176.366 175.328 0.087 0.000 1.195 161 H CA 1.855 57.873 56.048 -0.049 0.000 1.901 161 H CB -1.757 28.020 29.762 0.024 0.000 2.257 161 H HN 1.524 nan 8.280 nan 0.000 0.961 162 F N 1.822 121.823 119.950 0.085 0.000 2.145 162 F HA -0.110 4.418 4.527 0.000 0.000 0.508 162 F C 0.368 176.219 175.800 0.085 0.000 1.275 162 F CA 0.469 58.500 58.000 0.051 0.000 1.633 162 F CB -0.928 38.087 39.000 0.024 0.000 2.610 162 F HN 0.540 nan 8.300 nan 0.000 0.724 163 E N 2.944 123.270 120.200 0.209 0.000 2.280 163 E HA 0.377 4.727 4.350 0.000 0.000 0.264 163 E C 0.391 177.010 176.600 0.032 0.000 1.064 163 E CA -1.005 55.464 56.400 0.115 0.000 0.900 163 E CB 1.213 30.975 29.700 0.103 0.000 1.123 163 E HN 0.546 nan 8.360 nan 0.000 0.418 164 N N -0.341 118.355 118.700 -0.007 0.000 2.463 164 N HA 0.126 4.866 4.740 0.000 0.000 0.270 164 N C -0.088 175.331 175.510 -0.152 0.000 1.205 164 N CA -0.544 52.448 53.050 -0.097 0.000 0.974 164 N CB 1.221 39.635 38.487 -0.122 0.000 1.197 164 N HN 0.527 nan 8.380 nan 0.000 0.504 165 G N 0.639 109.291 108.800 -0.246 0.000 4.433 165 G HA2 0.125 4.085 3.960 0.000 0.000 0.304 165 G HA3 0.125 4.085 3.960 0.000 0.000 0.304 165 G C 0.080 174.781 174.900 -0.332 0.000 1.254 165 G CA -0.551 44.394 45.100 -0.260 0.000 0.999 165 G HN 0.469 nan 8.290 nan 0.000 0.576 166 R N 0.363 120.669 120.500 -0.324 0.000 2.370 166 R HA 0.389 4.729 4.340 0.000 0.000 0.309 166 R C 1.368 177.319 176.300 -0.581 0.000 1.059 166 R CA 0.963 56.857 56.100 -0.345 0.000 0.981 166 R CB 0.819 30.979 30.300 -0.233 0.000 0.972 166 R HN 0.406 nan 8.270 nan 0.000 0.437 167 G N 2.811 111.209 108.800 -0.671 0.000 2.205 167 G HA2 -0.353 3.607 3.960 0.000 0.000 0.261 167 G HA3 -0.353 3.607 3.960 0.000 0.000 0.261 167 G C 0.803 175.333 174.900 -0.615 0.000 0.980 167 G CA 0.533 44.925 45.100 -1.179 0.000 0.632 167 G HN 0.590 nan 8.290 nan 0.000 0.533 168 K N -0.441 119.727 120.400 -0.387 0.000 2.287 168 K HA 0.394 4.714 4.320 0.000 0.000 0.199 168 K C 1.037 177.550 176.600 -0.146 0.000 1.061 168 K CA 0.972 57.140 56.287 -0.199 0.000 0.976 168 K CB 0.592 33.014 32.500 -0.130 0.000 0.898 168 K HN 0.352 nan 8.250 nan 0.000 0.492 169 S N 1.167 116.746 115.700 -0.200 0.000 2.541 169 S HA 0.400 4.870 4.470 0.000 0.000 0.280 169 S C -2.814 171.654 174.600 -0.221 0.000 1.112 169 S CA -1.983 56.108 58.200 -0.181 0.000 0.925 169 S CB 1.572 64.646 63.200 -0.210 0.000 1.067 169 S HN -0.160 nan 8.310 nan 0.000 0.479 170 P HA 0.169 nan 4.420 nan 0.000 0.274 170 P C -0.226 176.920 177.300 -0.257 0.000 1.260 170 P CA -0.157 62.850 63.100 -0.156 0.000 0.793 170 P CB 0.485 32.108 31.700 -0.130 0.000 1.048 171 Y N -1.951 118.091 120.300 -0.431 0.000 2.503 171 Y HA 0.125 4.676 4.550 0.000 0.000 0.277 171 Y C 1.280 176.429 175.900 -1.252 0.000 1.102 171 Y CA 0.746 58.442 58.100 -0.673 0.000 1.261 171 Y CB 0.146 38.293 38.460 -0.522 0.000 1.096 171 Y HN 0.229 nan 8.280 nan 0.000 0.546 172 D N 1.445 121.420 120.400 -0.707 0.000 2.317 172 D HA 0.112 4.752 4.640 0.000 0.000 0.234 172 D C -1.769 174.277 176.300 -0.423 0.000 1.112 172 D CA -2.286 51.333 54.000 -0.635 0.000 0.840 172 D CB 1.683 42.351 40.800 -0.220 0.000 1.078 172 D HN 0.034 nan 8.370 nan 0.000 0.486 173 P HA -0.160 nan 4.420 nan 0.000 0.219 173 P C 0.763 177.875 177.300 -0.314 0.000 1.146 173 P CA 0.931 63.705 63.100 -0.544 0.000 0.808 173 P CB 0.459 31.462 31.700 -1.162 0.000 0.779 174 K N -0.727 119.541 120.400 -0.219 0.000 2.442 174 K HA 0.026 4.346 4.320 0.000 0.000 0.198 174 K C 0.934 177.505 176.600 -0.050 0.000 1.042 174 K CA 0.362 56.584 56.287 -0.109 0.000 0.958 174 K CB -0.296 32.171 32.500 -0.054 0.000 0.766 174 K HN 0.271 nan 8.250 nan 0.000 0.474 175 L N 1.767 122.963 121.223 -0.046 0.000 2.307 175 L HA 0.298 4.639 4.340 0.000 0.000 0.282 175 L C 0.261 177.162 176.870 0.052 0.000 1.051 175 L CA -0.652 54.215 54.840 0.045 0.000 0.804 175 L CB 0.993 43.089 42.059 0.062 0.000 1.197 175 L HN -0.047 nan 8.230 nan 0.000 0.431 176 L N 1.590 122.884 121.223 0.118 0.000 2.567 176 L HA 0.593 4.933 4.340 0.000 0.000 0.238 176 L C 0.009 176.990 176.870 0.185 0.000 1.168 176 L CA -0.300 54.614 54.840 0.125 0.000 0.817 176 L CB 1.354 43.492 42.059 0.132 0.000 1.409 176 L HN 0.579 nan 8.230 nan 0.000 0.502 177 T N -0.075 114.589 114.554 0.183 0.000 2.982 177 T HA 0.564 4.915 4.350 0.000 0.000 0.321 177 T C -1.170 173.657 174.700 0.213 0.000 1.229 177 T CA -0.533 61.678 62.100 0.185 0.000 1.044 177 T CB 1.873 70.797 68.868 0.094 0.000 1.184 177 T HN 0.628 nan 8.240 nan 0.000 0.477 178 A N 2.232 125.207 122.820 0.257 0.000 2.287 178 A HA 0.835 5.155 4.320 0.000 0.000 0.317 178 A C -0.086 177.623 177.584 0.208 0.000 1.220 178 A CA -0.500 51.695 52.037 0.264 0.000 0.835 178 A CB 0.710 19.968 19.000 0.429 0.000 1.180 178 A HN 0.689 nan 8.150 nan 0.000 0.500 179 S N 1.515 117.280 115.700 0.109 0.000 2.677 179 S HA 0.871 5.341 4.470 0.000 0.000 0.304 179 S C -1.136 173.474 174.600 0.016 0.000 1.108 179 S CA -0.666 57.595 58.200 0.101 0.000 0.944 179 S CB 1.748 65.011 63.200 0.106 0.000 1.127 179 S HN 1.035 nan 8.310 nan 0.000 0.511 180 L N 2.302 123.567 121.223 0.070 0.000 2.905 180 L HA 0.467 4.807 4.340 0.000 0.000 0.260 180 L C -2.271 174.699 176.870 0.166 0.000 0.933 180 L CA -0.246 54.615 54.840 0.036 0.000 1.034 180 L CB 1.003 43.007 42.059 -0.091 0.000 1.550 180 L HN 0.798 nan 8.230 nan 0.000 0.480 181 L N 7.340 128.644 121.223 0.135 0.000 2.316 181 L HA 0.676 5.016 4.340 0.000 0.000 0.280 181 L C -0.653 176.307 176.870 0.151 0.000 1.006 181 L CA -0.442 54.495 54.840 0.162 0.000 0.836 181 L CB 1.087 43.224 42.059 0.130 0.000 1.221 181 L HN 0.667 nan 8.230 nan 0.000 0.418 182 I N 0.663 121.351 120.570 0.197 0.000 2.730 182 I HA 0.497 4.667 4.170 0.000 0.000 0.298 182 I C -0.232 175.982 176.117 0.162 0.000 1.089 182 I CA -0.772 60.615 61.300 0.145 0.000 1.041 182 I CB 1.857 39.924 38.000 0.112 0.000 1.235 182 I HN 0.542 nan 8.210 nan 0.000 0.423 183 D N 3.915 124.373 120.400 0.097 0.000 2.737 183 D HA -0.181 4.459 4.640 0.000 0.000 0.233 183 D C 1.132 177.481 176.300 0.082 0.000 1.155 183 D CA 1.966 56.015 54.000 0.082 0.000 0.667 183 D CB -0.970 39.901 40.800 0.118 0.000 1.060 183 D HN 1.545 nan 8.370 nan 0.000 0.427 184 G N -0.658 108.168 108.800 0.044 0.000 2.148 184 G HA2 -0.330 3.631 3.960 0.000 0.000 0.254 184 G HA3 -0.330 3.631 3.960 0.000 0.000 0.254 184 G C 0.061 175.062 174.900 0.168 0.000 0.981 184 G CA 0.536 45.674 45.100 0.063 0.000 0.670 184 G HN 0.577 nan 8.290 nan 0.000 0.528 185 E N -0.395 119.896 120.200 0.151 0.000 2.195 185 E HA 0.622 4.973 4.350 0.000 0.000 0.271 185 E C -0.505 176.103 176.600 0.013 0.000 0.923 185 E CA -0.957 55.486 56.400 0.071 0.000 0.790 185 E CB 2.129 31.905 29.700 0.126 0.000 1.155 185 E HN 0.065 nan 8.360 nan 0.000 0.402 186 L N 4.367 125.496 121.223 -0.157 0.000 2.280 186 L HA 0.394 4.734 4.340 0.000 0.000 0.287 186 L C -1.603 175.154 176.870 -0.188 0.000 1.023 186 L CA -0.483 54.289 54.840 -0.113 0.000 0.819 186 L CB 0.124 42.074 42.059 -0.182 0.000 1.212 186 L HN 0.657 nan 8.230 nan 0.000 0.420 187 Y N 3.036 123.415 120.300 0.132 0.000 2.335 187 Y HA 0.519 5.070 4.550 0.000 0.000 0.338 187 Y C 0.432 176.518 175.900 0.309 0.000 0.977 187 Y CA -0.378 57.869 58.100 0.246 0.000 1.114 187 Y CB 1.990 40.600 38.460 0.250 0.000 1.182 187 Y HN 0.612 nan 8.280 nan 0.000 0.463 188 S N 0.826 116.770 115.700 0.408 0.000 2.570 188 S HA 0.870 5.340 4.470 0.000 0.000 0.270 188 S C -0.692 173.868 174.600 -0.066 0.000 1.149 188 S CA -1.002 57.368 58.200 0.283 0.000 0.837 188 S CB 1.784 65.050 63.200 0.110 0.000 1.124 188 S HN 0.923 nan 8.310 nan 0.000 0.465 189 G N 0.914 109.529 108.800 -0.310 0.000 2.730 189 G HA2 0.655 4.615 3.960 0.000 0.000 0.291 189 G HA3 0.655 4.615 3.960 0.000 0.000 0.291 189 G C -0.610 173.835 174.900 -0.758 0.000 1.456 189 G CA -0.539 43.777 45.100 -1.307 0.000 0.996 189 G HN 0.935 nan 8.290 nan 0.000 0.528 190 T N 0.118 114.543 114.554 -0.215 0.000 2.627 190 T HA 0.709 5.059 4.350 0.000 0.000 0.294 190 T C -0.425 174.323 174.700 0.080 0.000 1.230 190 T CA -0.282 61.907 62.100 0.147 0.000 1.084 190 T CB 0.951 69.827 68.868 0.013 0.000 1.693 190 T HN 1.106 nan 8.240 nan 0.000 0.465 191 A N 0.335 123.061 122.820 -0.157 0.000 2.252 191 A HA 0.721 5.041 4.320 0.000 0.000 0.309 191 A C 0.943 178.441 177.584 -0.143 0.000 1.285 191 A CA -0.199 51.613 52.037 -0.375 0.000 0.900 191 A CB 0.093 18.728 19.000 -0.609 0.000 1.157 191 A HN 1.105 nan 8.150 nan 0.000 0.536 192 A N 2.659 125.435 122.820 -0.074 0.000 2.302 192 A HA 0.372 4.692 4.320 0.000 0.000 0.219 192 A C 0.304 177.923 177.584 0.057 0.000 1.243 192 A CA 0.615 52.631 52.037 -0.035 0.000 0.856 192 A CB -0.425 18.607 19.000 0.053 0.000 0.893 192 A HN 0.836 nan 8.150 nan 0.000 0.491 193 D N -3.455 116.926 120.400 -0.032 0.000 2.601 193 D HA 0.245 4.886 4.640 0.000 0.000 0.230 193 D C 0.345 176.260 176.300 -0.642 0.000 1.106 193 D CA -0.978 52.899 54.000 -0.204 0.000 0.873 193 D CB 0.194 40.923 40.800 -0.118 0.000 1.515 193 D HN -0.084 nan 8.370 nan 0.000 0.468 194 F N 1.076 120.311 119.950 -1.193 0.000 2.091 194 F HA -0.154 4.374 4.527 0.000 0.000 0.299 194 F C 1.966 177.576 175.800 -0.316 0.000 1.103 194 F CA 1.754 59.121 58.000 -1.055 0.000 1.228 194 F CB -0.101 38.566 39.000 -0.556 0.000 0.984 194 F HN 0.293 nan 8.300 nan 0.000 0.477 195 M N -0.121 119.445 119.600 -0.057 0.000 2.659 195 M HA 0.145 4.625 4.480 0.000 0.000 0.243 195 M C 1.169 177.426 176.300 -0.072 0.000 1.111 195 M CA 0.816 56.107 55.300 -0.015 0.000 1.070 195 M CB -0.754 31.882 32.600 0.060 0.000 1.525 195 M HN 0.305 nan 8.290 nan 0.000 0.517 196 G N 2.129 110.832 108.800 -0.163 0.000 2.372 196 G HA2 -0.277 3.683 3.960 0.000 0.000 0.297 196 G HA3 -0.277 3.683 3.960 0.000 0.000 0.297 196 G C 0.521 175.297 174.900 -0.206 0.000 1.005 196 G CA 0.363 45.321 45.100 -0.237 0.000 1.173 196 G HN 0.577 nan 8.290 nan 0.000 0.511 197 R N -1.132 119.269 120.500 -0.165 0.000 2.568 197 R HA 0.095 4.435 4.340 0.000 0.000 0.254 197 R C 0.315 176.619 176.300 0.007 0.000 0.925 197 R CA 0.056 56.167 56.100 0.019 0.000 1.025 197 R CB 0.546 30.907 30.300 0.103 0.000 1.428 197 R HN 0.253 nan 8.270 nan 0.000 0.573 198 D N 0.910 121.226 120.400 -0.139 0.000 2.741 198 D HA 0.083 4.723 4.640 0.000 0.000 0.233 198 D C -0.796 175.448 176.300 -0.094 0.000 1.160 198 D CA -0.256 53.664 54.000 -0.133 0.000 1.003 198 D CB -0.342 40.381 40.800 -0.128 0.000 1.064 198 D HN -0.143 nan 8.370 nan 0.000 0.503 199 F N 1.331 121.295 119.950 0.023 0.000 2.518 199 F HA 0.439 4.966 4.527 0.000 0.000 0.359 199 F C 1.146 176.990 175.800 0.073 0.000 1.118 199 F CA 0.140 58.204 58.000 0.107 0.000 1.287 199 F CB 0.951 40.026 39.000 0.125 0.000 1.132 199 F HN 0.223 nan 8.300 nan 0.000 0.587 200 A N 3.279 126.260 122.820 0.269 0.000 2.581 200 A HA 0.795 5.115 4.320 0.000 0.000 0.290 200 A C -1.476 176.015 177.584 -0.154 0.000 1.119 200 A CA -0.739 51.322 52.037 0.039 0.000 0.670 200 A CB 1.216 20.212 19.000 -0.006 0.000 1.280 200 A HN 0.573 nan 8.150 nan 0.000 0.425 201 I N 0.849 121.238 120.570 -0.301 0.000 2.410 201 I HA 0.458 4.628 4.170 0.000 0.000 0.286 201 I C -1.428 174.640 176.117 -0.082 0.000 1.009 201 I CA -0.047 60.961 61.300 -0.486 0.000 1.111 201 I CB 1.177 38.687 38.000 -0.817 0.000 1.262 201 I HN 0.513 nan 8.210 nan 0.000 0.443 202 F N 4.592 124.483 119.950 -0.098 0.000 2.523 202 F HA 0.612 5.140 4.527 0.000 0.000 0.329 202 F C 0.329 176.186 175.800 0.095 0.000 1.061 202 F CA -0.756 57.266 58.000 0.036 0.000 0.967 202 F CB 1.775 40.730 39.000 -0.076 0.000 1.218 202 F HN 0.334 nan 8.300 nan 0.000 0.480 203 R N 1.233 121.888 120.500 0.258 0.000 2.473 203 R HA 0.553 4.893 4.340 0.000 0.000 0.303 203 R C -1.359 174.897 176.300 -0.073 0.000 1.002 203 R CA -0.340 55.714 56.100 -0.077 0.000 0.884 203 R CB 1.115 31.320 30.300 -0.158 0.000 1.173 203 R HN 0.830 nan 8.270 nan 0.000 0.464 204 T N 0.934 115.423 114.554 -0.109 0.000 2.905 204 T HA 0.653 5.003 4.350 0.000 0.000 0.283 204 T C -0.202 174.421 174.700 -0.128 0.000 1.031 204 T CA -0.709 61.330 62.100 -0.101 0.000 1.002 204 T CB 0.826 69.624 68.868 -0.115 0.000 1.200 204 T HN 0.398 nan 8.240 nan 0.000 0.560 205 L N -0.566 120.596 121.223 -0.102 0.000 1.535 205 L HA 0.192 4.532 4.340 0.000 0.000 0.352 205 L C 0.935 177.815 176.870 0.016 0.000 1.047 205 L CA 1.718 56.521 54.840 -0.063 0.000 1.223 205 L CB -1.677 40.297 42.059 -0.140 0.000 0.517 205 L HN 2.070 nan 8.230 nan 0.000 0.233 206 G N 1.137 109.999 108.800 0.103 0.000 2.402 206 G HA2 0.019 3.979 3.960 0.000 0.000 0.206 206 G HA3 0.019 3.979 3.960 0.000 0.000 0.206 206 G C 0.866 175.911 174.900 0.242 0.000 0.637 206 G CA 1.285 46.511 45.100 0.210 0.000 0.974 206 G HN 2.602 nan 8.290 nan 0.000 0.308 207 H N 0.342 119.474 119.070 0.103 0.000 5.537 207 H HA -0.368 4.188 4.556 0.000 0.000 0.099 207 H C 0.502 175.895 175.328 0.108 0.000 0.534 207 H CA 2.447 58.545 56.048 0.083 0.000 1.132 207 H CB -1.040 28.755 29.762 0.056 0.000 0.913 207 H HN 1.204 nan 8.280 nan 0.000 0.606 208 H N 1.469 120.103 119.070 -0.726 0.000 2.502 208 H HA 0.322 4.878 4.556 0.000 0.000 0.338 208 H C -0.131 175.137 175.328 -0.100 0.000 1.155 208 H CA -0.109 55.688 56.048 -0.418 0.000 1.237 208 H CB 0.890 30.387 29.762 -0.443 0.000 1.534 208 H HN 0.552 nan 8.280 nan 0.000 0.523 209 H N 3.753 122.648 119.070 -0.293 0.000 3.092 209 H HA 0.031 4.587 4.556 0.000 0.000 0.332 209 H C -2.121 173.281 175.328 0.123 0.000 1.029 209 H CA -0.507 55.495 56.048 -0.077 0.000 1.376 209 H CB 0.246 29.897 29.762 -0.185 0.000 1.329 209 H HN 0.404 nan 8.280 nan 0.000 0.598 210 P HA -0.078 nan 4.420 nan 0.000 0.266 210 P C -0.653 176.624 177.300 -0.039 0.000 1.186 210 P CA 0.473 63.484 63.100 -0.150 0.000 0.767 210 P CB 0.413 32.009 31.700 -0.173 0.000 0.820 211 I N 3.203 123.644 120.570 -0.214 0.000 2.465 211 I HA 0.450 4.620 4.170 0.000 0.000 0.291 211 I C 0.667 176.334 176.117 -0.750 0.000 1.014 211 I CA -0.562 60.398 61.300 -0.565 0.000 1.093 211 I CB 1.781 39.147 38.000 -1.057 0.000 1.267 211 I HN 0.506 nan 8.210 nan 0.000 0.431 212 R N 2.279 122.270 120.500 -0.848 0.000 2.855 212 R HA 0.756 5.097 4.340 0.000 0.000 0.266 212 R C -0.455 175.486 176.300 -0.599 0.000 1.034 212 R CA -0.776 54.807 56.100 -0.862 0.000 0.944 212 R CB 1.130 30.514 30.300 -1.526 0.000 1.219 212 R HN 0.545 nan 8.270 nan 0.000 0.474 213 T N -1.272 113.077 114.554 -0.342 0.000 2.788 213 T HA 0.160 4.510 4.350 0.000 0.000 0.287 213 T C 0.142 174.384 174.700 -0.763 0.000 1.007 213 T CA -0.828 61.053 62.100 -0.364 0.000 1.005 213 T CB 0.677 69.400 68.868 -0.241 0.000 1.012 213 T HN 0.468 nan 8.240 nan 0.000 0.530 214 E N 1.383 120.729 120.200 -1.422 0.000 2.415 214 E HA 0.005 4.355 4.350 0.000 0.000 0.263 214 E C 0.118 176.329 176.600 -0.648 0.000 0.995 214 E CA 0.161 55.891 56.400 -1.116 0.000 0.915 214 E CB 0.700 29.437 29.700 -1.604 0.000 0.951 214 E HN 0.621 nan 8.360 nan 0.000 0.449 215 Q N 2.371 121.918 119.800 -0.421 0.000 2.327 215 Q HA -0.012 4.328 4.340 0.000 0.000 0.254 215 Q C -0.610 175.264 176.000 -0.210 0.000 0.952 215 Q CA -0.333 55.273 55.803 -0.330 0.000 0.884 215 Q CB 0.452 29.039 28.738 -0.252 0.000 1.224 215 Q HN 0.518 nan 8.270 nan 0.000 0.422 216 H N 2.269 121.305 119.070 -0.056 0.000 2.604 216 H HA -0.203 4.353 4.556 0.000 0.000 0.324 216 H C -1.272 174.053 175.328 -0.004 0.000 1.068 216 H CA 1.105 57.147 56.048 -0.010 0.000 1.091 216 H CB -0.885 28.871 29.762 -0.011 0.000 1.611 216 H HN 0.614 nan 8.280 nan 0.000 0.387 217 D N 0.367 120.821 120.400 0.089 0.000 2.527 217 D HA 0.112 4.753 4.640 0.000 0.000 0.242 217 D C 0.928 177.360 176.300 0.219 0.000 1.285 217 D CA 0.298 54.382 54.000 0.140 0.000 0.886 217 D CB 0.341 41.191 40.800 0.083 0.000 1.402 217 D HN 0.196 nan 8.370 nan 0.000 0.528 218 S N 1.772 117.589 115.700 0.195 0.000 2.461 218 S HA -0.253 4.217 4.470 0.000 0.000 0.246 218 S C 1.795 176.542 174.600 0.245 0.000 1.007 218 S CA 0.764 59.083 58.200 0.198 0.000 0.976 218 S CB -0.039 63.259 63.200 0.162 0.000 0.763 218 S HN 0.465 nan 8.310 nan 0.000 0.508 219 R N -0.024 120.651 120.500 0.293 0.000 2.075 219 R HA -0.024 4.316 4.340 0.000 0.000 0.232 219 R C 2.044 178.532 176.300 0.314 0.000 1.126 219 R CA 1.691 57.959 56.100 0.281 0.000 0.963 219 R CB -0.324 30.135 30.300 0.266 0.000 0.858 219 R HN 0.483 nan 8.270 nan 0.000 0.435 220 W N 0.686 122.094 121.300 0.180 0.000 2.380 220 W HA 0.072 4.732 4.660 0.000 0.000 0.317 220 W C 0.429 177.130 176.519 0.304 0.000 1.196 220 W CA 0.779 58.300 57.345 0.294 0.000 1.307 220 W CB -0.062 29.504 29.460 0.177 0.000 1.157 220 W HN -0.065 nan 8.180 nan 0.000 0.483 221 L N 0.231 121.706 121.223 0.421 0.000 2.482 221 L HA 0.281 4.621 4.340 0.000 0.000 0.263 221 L C -0.867 176.104 176.870 0.169 0.000 0.957 221 L CA -0.829 54.160 54.840 0.247 0.000 0.836 221 L CB 1.801 43.942 42.059 0.137 0.000 1.324 221 L HN -0.262 nan 8.230 nan 0.000 0.406 222 N N 1.744 120.509 118.700 0.108 0.000 2.716 222 N HA 0.207 4.947 4.740 0.000 0.000 0.253 222 N C -0.678 174.814 175.510 -0.029 0.000 1.170 222 N CA -0.214 52.877 53.050 0.069 0.000 0.807 222 N CB 0.575 39.116 38.487 0.089 0.000 1.183 222 N HN 0.582 nan 8.380 nan 0.000 0.524 223 D N 0.856 121.206 120.400 -0.083 0.000 2.705 223 D HA -0.122 4.519 4.640 0.000 0.000 0.240 223 D C -2.406 173.593 176.300 -0.502 0.000 1.137 223 D CA 0.360 54.202 54.000 -0.264 0.000 0.677 223 D CB -0.125 40.620 40.800 -0.092 0.000 1.049 223 D HN 0.458 nan 8.370 nan 0.000 0.427 224 P HA 0.320 nan 4.420 nan 0.000 0.278 224 P C -0.605 176.168 177.300 -0.878 0.000 1.258 224 P CA -0.440 62.291 63.100 -0.615 0.000 0.811 224 P CB 0.868 32.171 31.700 -0.661 0.000 1.063 225 R N 1.529 121.742 120.500 -0.480 0.000 2.451 225 R HA 0.433 4.773 4.340 0.000 0.000 0.307 225 R C -0.272 175.937 176.300 -0.151 0.000 0.965 225 R CA -0.703 55.259 56.100 -0.229 0.000 0.865 225 R CB 0.385 30.635 30.300 -0.083 0.000 1.174 225 R HN 0.455 nan 8.270 nan 0.000 0.455 226 F N 1.740 121.799 119.950 0.182 0.000 2.406 226 F HA 0.177 4.704 4.527 0.000 0.000 0.327 226 F C 1.599 177.562 175.800 0.271 0.000 1.153 226 F CA -0.073 58.098 58.000 0.284 0.000 1.218 226 F CB 0.662 39.821 39.000 0.265 0.000 1.215 226 F HN 0.352 nan 8.300 nan 0.000 0.570 227 I N -0.590 120.300 120.570 0.534 0.000 4.738 227 I HA 0.106 4.277 4.170 0.000 0.000 0.315 227 I C -0.369 175.948 176.117 0.333 0.000 1.214 227 I CA 0.418 61.929 61.300 0.352 0.000 1.337 227 I CB 0.569 38.736 38.000 0.278 0.000 1.433 227 I HN 0.519 nan 8.210 nan 0.000 0.472 228 S N -0.127 115.830 115.700 0.429 0.000 2.683 228 S HA 0.820 5.290 4.470 0.000 0.000 0.278 228 S C -1.254 173.446 174.600 0.167 0.000 1.059 228 S CA -0.389 57.970 58.200 0.265 0.000 0.847 228 S CB 0.817 64.191 63.200 0.290 0.000 1.078 228 S HN 0.432 nan 8.310 nan 0.000 0.456 229 A N 1.779 124.444 122.820 -0.259 0.000 2.393 229 A HA 0.881 5.202 4.320 0.000 0.000 0.306 229 A C -0.880 176.432 177.584 -0.453 0.000 1.050 229 A CA -0.653 51.031 52.037 -0.588 0.000 0.724 229 A CB 1.052 19.186 19.000 -1.444 0.000 1.248 229 A HN 0.875 nan 8.150 nan 0.000 0.424 230 H N 1.583 120.579 119.070 -0.125 0.000 2.851 230 H HA 0.417 4.973 4.556 0.000 0.000 0.372 230 H C -1.363 173.956 175.328 -0.015 0.000 1.158 230 H CA -0.680 55.345 56.048 -0.037 0.000 1.159 230 H CB 2.052 31.837 29.762 0.039 0.000 1.757 230 H HN 0.551 nan 8.280 nan 0.000 0.546 231 L N 3.910 125.171 121.223 0.064 0.000 2.289 231 L HA 0.459 4.799 4.340 0.000 0.000 0.285 231 L C -0.832 176.097 176.870 0.097 0.000 1.049 231 L CA -0.590 54.273 54.840 0.037 0.000 0.804 231 L CB 0.440 42.486 42.059 -0.021 0.000 1.195 231 L HN 0.523 nan 8.230 nan 0.000 0.428 232 I N 6.705 127.358 120.570 0.139 0.000 2.529 232 I HA 0.305 4.476 4.170 0.000 0.000 0.284 232 I C -2.264 173.920 176.117 0.112 0.000 1.088 232 I CA -1.714 59.647 61.300 0.102 0.000 1.062 232 I CB 2.182 40.199 38.000 0.029 0.000 1.218 232 I HN 0.415 nan 8.210 nan 0.000 0.442 233 P HA 0.161 nan 4.420 nan 0.000 0.272 233 P C -0.430 176.914 177.300 0.073 0.000 1.240 233 P CA 0.109 63.248 63.100 0.066 0.000 0.791 233 P CB 1.728 33.457 31.700 0.049 0.000 0.978 234 E N -0.015 120.229 120.200 0.074 0.000 2.290 234 E HA 0.050 4.400 4.350 0.000 0.000 0.195 234 E C 1.147 177.786 176.600 0.064 0.000 0.938 234 E CA 0.718 57.164 56.400 0.077 0.000 1.018 234 E CB -0.638 29.115 29.700 0.088 0.000 1.042 234 E HN 0.591 nan 8.360 nan 0.000 0.483 235 S N 0.879 116.616 115.700 0.063 0.000 2.677 235 S HA 0.270 4.740 4.470 0.000 0.000 0.290 235 S C 0.492 175.121 174.600 0.049 0.000 1.124 235 S CA -0.618 57.617 58.200 0.058 0.000 1.017 235 S CB 0.675 63.916 63.200 0.068 0.000 1.215 235 S HN -0.094 nan 8.310 nan 0.000 0.524 236 D N 0.825 121.252 120.400 0.045 0.000 2.325 236 D HA 0.173 4.813 4.640 0.000 0.000 0.225 236 D C -0.455 175.868 176.300 0.039 0.000 1.096 236 D CA 0.229 54.252 54.000 0.039 0.000 0.844 236 D CB -0.346 40.475 40.800 0.035 0.000 0.925 236 D HN 0.335 nan 8.370 nan 0.000 0.513 237 N N 1.169 119.895 118.700 0.043 0.000 2.446 237 N HA 0.166 4.907 4.740 0.000 0.000 0.265 237 N C -1.998 173.534 175.510 0.037 0.000 0.975 237 N CA -2.086 50.988 53.050 0.040 0.000 0.928 237 N CB 2.232 40.745 38.487 0.045 0.000 1.160 237 N HN -0.287 nan 8.380 nan 0.000 0.495 238 P HA -0.099 nan 4.420 nan 0.000 0.220 238 P C 0.348 177.668 177.300 0.034 0.000 1.144 238 P CA 1.193 64.314 63.100 0.035 0.000 0.800 238 P CB 0.408 32.129 31.700 0.035 0.000 0.772 239 E N -0.880 119.335 120.200 0.026 0.000 2.347 239 E HA -0.106 4.244 4.350 0.000 0.000 0.196 239 E C 0.663 177.265 176.600 0.005 0.000 1.008 239 E CA 0.556 56.965 56.400 0.013 0.000 0.852 239 E CB -0.252 29.443 29.700 -0.010 0.000 0.783 239 E HN 0.319 nan 8.360 nan 0.000 0.505 240 D N 0.846 121.257 120.400 0.019 0.000 2.325 240 D HA 0.013 4.653 4.640 0.000 0.000 0.225 240 D C -0.463 175.851 176.300 0.024 0.000 1.096 240 D CA 0.201 54.214 54.000 0.023 0.000 0.844 240 D CB -0.004 40.824 40.800 0.047 0.000 0.925 240 D HN 0.030 nan 8.370 nan 0.000 0.513 241 D N 1.396 121.809 120.400 0.022 0.000 2.424 241 D HA 0.147 4.787 4.640 0.000 0.000 0.244 241 D C 0.336 176.623 176.300 -0.022 0.000 1.134 241 D CA 0.607 54.617 54.000 0.018 0.000 0.881 241 D CB 1.014 41.825 40.800 0.019 0.000 1.191 241 D HN -0.112 nan 8.370 nan 0.000 0.445 242 K N 0.624 121.008 120.400 -0.026 0.000 2.375 242 K HA 0.563 4.883 4.320 0.000 0.000 0.249 242 K C -1.157 175.342 176.600 -0.169 0.000 0.942 242 K CA -0.999 55.189 56.287 -0.165 0.000 0.806 242 K CB 2.501 34.823 32.500 -0.297 0.000 1.227 242 K HN 0.081 nan 8.250 nan 0.000 0.430 243 V N 3.077 122.799 119.914 -0.321 0.000 2.427 243 V HA 0.320 4.441 4.120 0.000 0.000 0.286 243 V C -1.197 174.740 176.094 -0.262 0.000 1.034 243 V CA -0.635 61.509 62.300 -0.261 0.000 0.893 243 V CB 0.572 32.128 31.823 -0.444 0.000 0.982 243 V HN 0.562 nan 8.190 nan 0.000 0.452 244 Y N 4.238 124.492 120.300 -0.077 0.000 2.335 244 Y HA 0.612 5.162 4.550 0.000 0.000 0.338 244 Y C -0.237 175.678 175.900 0.026 0.000 0.977 244 Y CA -0.712 57.369 58.100 -0.031 0.000 1.114 244 Y CB 1.472 39.892 38.460 -0.068 0.000 1.182 244 Y HN 0.488 nan 8.280 nan 0.000 0.463 245 F N 2.713 122.766 119.950 0.173 0.000 2.470 245 F HA 0.598 5.126 4.527 0.001 0.000 0.329 245 F C -0.777 175.198 175.800 0.291 0.000 1.072 245 F CA -0.920 57.300 58.000 0.367 0.000 0.989 245 F CB 1.031 40.294 39.000 0.438 0.000 1.193 245 F HN 0.249 nan 8.300 nan 0.000 0.481 246 F N 2.887 123.225 119.950 0.646 0.000 2.551 246 F HA 0.657 5.184 4.527 0.001 0.000 0.316 246 F C -0.502 175.621 175.800 0.539 0.000 1.089 246 F CA -0.900 57.328 58.000 0.379 0.000 0.915 246 F CB 1.636 40.747 39.000 0.185 0.000 1.186 246 F HN 0.363 nan 8.300 nan 0.000 0.456 247 F N -0.048 120.060 119.950 0.264 0.000 3.250 247 F HA 0.735 5.262 4.527 0.000 0.000 0.326 247 F C -1.707 174.091 175.800 -0.003 0.000 1.154 247 F CA -1.678 56.360 58.000 0.063 0.000 0.870 247 F CB 1.566 40.438 39.000 -0.215 0.000 1.476 247 F HN 0.410 nan 8.300 nan 0.000 0.491 248 R N 0.630 121.194 120.500 0.106 0.000 2.604 248 R HA 0.751 5.091 4.340 0.000 0.000 0.281 248 R C -1.827 174.498 176.300 0.042 0.000 1.020 248 R CA -0.538 55.570 56.100 0.014 0.000 0.899 248 R CB 2.795 33.109 30.300 0.024 0.000 1.205 248 R HN 0.951 nan 8.270 nan 0.000 0.450 249 E N 2.069 122.288 120.200 0.032 0.000 2.456 249 E HA 0.336 4.687 4.350 0.000 0.000 0.276 249 E C -1.151 175.432 176.600 -0.027 0.000 0.981 249 E CA -1.238 55.164 56.400 0.002 0.000 0.814 249 E CB 1.215 30.972 29.700 0.096 0.000 1.382 249 E HN 0.494 nan 8.360 nan 0.000 0.459 250 N N 0.253 118.921 118.700 -0.052 0.000 2.497 250 N HA 0.284 5.024 4.740 0.000 0.000 0.271 250 N C -0.460 174.984 175.510 -0.110 0.000 1.142 250 N CA 0.124 53.124 53.050 -0.083 0.000 0.965 250 N CB 1.421 39.874 38.487 -0.057 0.000 1.077 250 N HN 0.603 nan 8.380 nan 0.000 0.462 251 A N 2.897 125.555 122.820 -0.271 0.000 2.406 251 A HA 0.390 4.710 4.320 0.000 0.000 0.243 251 A C 0.297 177.817 177.584 -0.108 0.000 1.082 251 A CA -0.025 51.786 52.037 -0.377 0.000 0.786 251 A CB 0.153 18.611 19.000 -0.903 0.000 1.029 251 A HN 0.690 nan 8.150 nan 0.000 0.495 252 I N 0.938 121.521 120.570 0.022 0.000 2.410 252 I HA 0.344 4.515 4.170 0.000 0.000 0.286 252 I C -1.003 175.302 176.117 0.314 0.000 1.009 252 I CA -0.038 61.361 61.300 0.165 0.000 1.111 252 I CB 1.905 40.061 38.000 0.260 0.000 1.262 252 I HN 0.648 nan 8.210 nan 0.000 0.443 253 D N 5.446 125.988 120.400 0.236 0.000 2.934 253 D HA 0.431 5.071 4.640 0.000 0.000 0.249 253 D C -0.073 176.333 176.300 0.176 0.000 1.293 253 D CA 0.405 54.571 54.000 0.278 0.000 0.812 253 D CB 0.833 41.777 40.800 0.241 0.000 1.439 253 D HN 0.848 nan 8.370 nan 0.000 0.555 254 G N 1.569 110.448 108.800 0.132 0.000 2.757 254 G HA2 -0.249 3.711 3.960 0.000 0.000 0.686 254 G HA3 -0.249 3.711 3.960 0.000 0.000 0.686 254 G C 0.803 175.757 174.900 0.090 0.000 1.452 254 G CA -0.191 44.963 45.100 0.090 0.000 0.922 254 G HN 0.270 nan 8.290 nan 0.000 0.588 255 E N 0.002 120.244 120.200 0.070 0.000 2.171 255 E HA -0.108 4.242 4.350 0.000 0.000 0.197 255 E C 1.401 178.046 176.600 0.074 0.000 0.997 255 E CA 1.548 57.983 56.400 0.058 0.000 0.810 255 E CB -0.126 29.601 29.700 0.045 0.000 0.738 255 E HN 0.883 nan 8.360 nan 0.000 0.467 256 H N 0.532 119.609 119.070 0.012 0.000 3.092 256 H HA 0.004 4.561 4.556 0.000 0.000 0.332 256 H C 0.718 176.055 175.328 0.015 0.000 1.029 256 H CA -0.071 55.983 56.048 0.011 0.000 1.376 256 H CB 0.501 30.270 29.762 0.012 0.000 1.329 256 H HN 0.071 nan 8.280 nan 0.000 0.598 257 S N 2.925 118.265 115.700 -0.600 0.000 2.534 257 S HA 0.227 4.697 4.470 0.000 0.000 0.241 257 S C 1.107 175.427 174.600 -0.467 0.000 1.334 257 S CA -0.074 57.861 58.200 -0.441 0.000 0.978 257 S CB -0.667 62.362 63.200 -0.286 0.000 0.925 257 S HN 1.682 nan 8.310 nan 0.000 0.522 258 G N 0.122 108.757 108.800 -0.275 0.000 2.467 258 G HA2 -0.190 3.771 3.960 0.000 0.000 0.242 258 G HA3 -0.190 3.771 3.960 0.000 0.000 0.242 258 G C -0.283 174.551 174.900 -0.111 0.000 1.127 258 G CA 0.055 45.057 45.100 -0.163 0.000 0.924 258 G HN 0.813 nan 8.290 nan 0.000 0.499 259 K N 0.097 120.440 120.400 -0.095 0.000 2.484 259 K HA 0.525 4.845 4.320 0.000 0.000 0.280 259 K C 0.568 177.116 176.600 -0.087 0.000 1.013 259 K CA 0.728 56.965 56.287 -0.083 0.000 1.029 259 K CB 0.258 32.721 32.500 -0.061 0.000 0.902 259 K HN 1.217 nan 8.250 nan 0.000 0.481 260 A N 3.249 125.995 122.820 -0.123 0.000 2.594 260 A HA 0.513 4.833 4.320 0.000 0.000 0.291 260 A C -1.108 176.367 177.584 -0.181 0.000 1.105 260 A CA -0.778 51.173 52.037 -0.143 0.000 0.694 260 A CB 1.929 20.822 19.000 -0.179 0.000 1.291 260 A HN 0.631 nan 8.150 nan 0.000 0.410 261 T N 1.254 115.738 114.554 -0.118 0.000 2.859 261 T HA 0.617 4.967 4.350 0.000 0.000 0.281 261 T C -1.239 173.478 174.700 0.028 0.000 1.005 261 T CA -0.041 62.020 62.100 -0.065 0.000 1.025 261 T CB 0.523 69.396 68.868 0.008 0.000 0.977 261 T HN 0.515 nan 8.240 nan 0.000 0.458 262 H N 1.268 120.303 119.070 -0.058 0.000 2.860 262 H HA 0.582 5.138 4.556 0.000 0.000 0.312 262 H C 0.018 175.292 175.328 -0.091 0.000 0.995 262 H CA -0.942 55.050 56.048 -0.093 0.000 1.311 262 H CB 0.786 30.469 29.762 -0.131 0.000 1.478 262 H HN 0.818 nan 8.280 nan 0.000 0.508 263 A N 4.456 127.323 122.820 0.077 0.000 2.483 263 A HA 0.512 4.832 4.320 0.000 0.000 0.238 263 A C 0.287 177.782 177.584 -0.148 0.000 1.070 263 A CA -0.029 52.043 52.037 0.058 0.000 0.770 263 A CB 0.379 19.598 19.000 0.366 0.000 1.008 263 A HN 0.747 nan 8.150 nan 0.000 0.497 264 R N 0.250 120.541 120.500 -0.348 0.000 2.781 264 R HA 0.708 5.048 4.340 0.000 0.000 0.269 264 R C -1.460 174.470 176.300 -0.618 0.000 1.025 264 R CA -0.717 55.050 56.100 -0.554 0.000 0.914 264 R CB 1.961 31.781 30.300 -0.799 0.000 1.236 264 R HN 0.727 nan 8.270 nan 0.000 0.465 265 I N -0.060 120.212 120.570 -0.496 0.000 2.619 265 I HA 0.642 4.812 4.170 0.000 0.000 0.292 265 I C -1.006 175.055 176.117 -0.094 0.000 1.100 265 I CA -0.391 60.616 61.300 -0.489 0.000 1.043 265 I CB 2.310 39.959 38.000 -0.586 0.000 1.239 265 I HN 0.753 nan 8.210 nan 0.000 0.420 266 G N 5.508 114.351 108.800 0.072 0.000 2.533 266 G HA2 0.641 4.602 3.960 0.000 0.000 0.304 266 G HA3 0.641 4.602 3.960 0.000 0.000 0.304 266 G C -1.770 173.043 174.900 -0.146 0.000 1.263 266 G CA -0.586 44.586 45.100 0.120 0.000 0.964 266 G HN 0.723 nan 8.290 nan 0.000 0.479 267 Q N -0.873 118.630 119.800 -0.495 0.000 2.458 267 Q HA 0.857 5.197 4.340 0.000 0.000 0.282 267 Q C -1.243 174.472 176.000 -0.474 0.000 1.106 267 Q CA -0.990 54.316 55.803 -0.827 0.000 0.814 267 Q CB 2.813 30.768 28.738 -1.306 0.000 1.425 267 Q HN 0.445 nan 8.270 nan 0.000 0.437 268 I N 0.593 120.868 120.570 -0.492 0.000 2.731 268 I HA 0.205 4.375 4.170 0.000 0.000 0.289 268 I C -1.120 174.832 176.117 -0.274 0.000 1.399 268 I CA -0.957 60.126 61.300 -0.361 0.000 1.048 268 I CB 2.203 39.830 38.000 -0.622 0.000 1.345 268 I HN 0.851 nan 8.210 nan 0.000 0.425 269 c N 4.906 123.441 118.600 -0.108 0.000 2.632 269 c HA 0.077 4.647 4.570 0.000 0.000 0.415 269 c C 1.961 176.055 174.090 0.007 0.000 1.332 269 c CA -0.261 56.039 56.329 -0.049 0.000 1.874 269 c CB 0.481 43.001 42.510 0.016 0.000 2.596 269 c HN 0.874 nan 8.230 nan 0.000 0.590 270 K N 2.689 123.079 120.400 -0.017 0.000 2.152 270 K HA -0.170 4.150 4.320 0.000 0.000 0.206 270 K C 1.335 178.005 176.600 0.117 0.000 1.048 270 K CA 1.962 58.279 56.287 0.051 0.000 0.933 270 K CB -0.039 32.475 32.500 0.024 0.000 0.721 270 K HN 0.873 nan 8.250 nan 0.000 0.447 271 N N 0.478 119.239 118.700 0.102 0.000 2.295 271 N HA -0.056 4.684 4.740 0.000 0.000 0.221 271 N C -0.829 174.732 175.510 0.084 0.000 1.129 271 N CA -0.128 53.038 53.050 0.194 0.000 0.836 271 N CB 0.081 38.694 38.487 0.209 0.000 1.040 271 N HN 0.053 nan 8.380 nan 0.000 0.494 272 D N 0.218 120.575 120.400 -0.071 0.000 2.317 272 D HA 0.114 4.754 4.640 0.000 0.000 0.252 272 D C -0.769 175.243 176.300 -0.479 0.000 1.174 272 D CA -0.428 53.557 54.000 -0.025 0.000 0.866 272 D CB 0.265 41.220 40.800 0.259 0.000 1.127 272 D HN 0.144 nan 8.370 nan 0.000 0.467 273 F N 2.034 121.936 119.950 -0.080 0.000 2.764 273 F HA 0.369 4.896 4.527 0.000 0.000 0.310 273 F C 1.280 176.925 175.800 -0.258 0.000 1.124 273 F CA 0.176 57.983 58.000 -0.322 0.000 1.252 273 F CB 0.610 39.339 39.000 -0.451 0.000 1.010 273 F HN 0.615 nan 8.300 nan 0.000 0.518 274 G N 0.460 109.222 108.800 -0.063 0.000 2.829 274 G HA2 0.087 4.047 3.960 0.000 0.000 0.628 274 G HA3 0.087 4.047 3.960 0.000 0.000 0.628 274 G C 0.295 175.235 174.900 0.066 0.000 1.412 274 G CA -0.749 44.337 45.100 -0.024 0.000 0.864 274 G HN 0.623 nan 8.290 nan 0.000 0.544 275 G N -1.962 106.879 108.800 0.069 0.000 2.563 275 G HA2 0.520 4.480 3.960 0.000 0.000 0.283 275 G HA3 0.520 4.480 3.960 0.000 0.000 0.283 275 G C 0.907 175.872 174.900 0.110 0.000 1.309 275 G CA 0.767 45.931 45.100 0.106 0.000 1.022 275 G HN 0.932 nan 8.290 nan 0.000 0.501 276 H N 0.042 119.137 119.070 0.041 0.000 2.276 276 H HA 0.050 4.606 4.556 0.000 0.000 0.307 276 H C 0.871 176.207 175.328 0.013 0.000 1.061 276 H CA 1.329 57.395 56.048 0.029 0.000 1.336 276 H CB 0.348 30.127 29.762 0.029 0.000 1.396 276 H HN 0.489 nan 8.280 nan 0.000 0.503 277 R N -0.098 120.496 120.500 0.156 0.000 2.854 277 R HA 0.418 4.758 4.340 0.000 0.000 0.271 277 R C -0.752 175.585 176.300 0.062 0.000 0.996 277 R CA -0.645 55.499 56.100 0.072 0.000 0.961 277 R CB 1.868 32.231 30.300 0.105 0.000 1.182 277 R HN 0.147 nan 8.270 nan 0.000 0.479 278 S N 0.392 116.112 115.700 0.033 0.000 3.153 278 S HA -0.133 4.337 4.470 0.000 0.000 0.856 278 S C 0.407 175.031 174.600 0.041 0.000 1.042 278 S CA 0.361 58.584 58.200 0.037 0.000 1.234 278 S CB -0.575 62.659 63.200 0.056 0.000 0.879 278 S HN 0.867 nan 8.310 nan 0.000 0.260 279 L N -0.302 120.936 121.223 0.025 0.000 4.001 279 L HA -0.229 4.111 4.340 0.000 0.000 0.413 279 L C 0.495 177.353 176.870 -0.021 0.000 1.185 279 L CA 0.242 55.095 54.840 0.022 0.000 0.963 279 L CB -1.495 40.628 42.059 0.107 0.000 1.976 279 L HN 0.624 nan 8.230 nan 0.000 0.939 280 V N 1.089 120.977 119.914 -0.043 0.000 2.673 280 V HA -0.011 4.110 4.120 0.000 0.000 0.303 280 V C 1.468 177.493 176.094 -0.115 0.000 1.046 280 V CA 0.513 62.770 62.300 -0.071 0.000 1.126 280 V CB 0.833 32.600 31.823 -0.093 0.000 0.934 280 V HN 0.604 nan 8.190 nan 0.000 0.487 281 N N 2.949 121.585 118.700 -0.107 0.000 2.716 281 N HA -0.194 4.546 4.740 0.000 0.000 0.250 281 N C -0.227 175.128 175.510 -0.259 0.000 1.033 281 N CA 1.145 54.125 53.050 -0.116 0.000 0.727 281 N CB -0.632 37.807 38.487 -0.080 0.000 0.950 281 N HN 0.794 nan 8.380 nan 0.000 0.541 282 K N -0.726 119.500 120.400 -0.290 0.000 2.502 282 K HA 0.262 4.583 4.320 0.000 0.000 0.257 282 K C -0.502 175.933 176.600 -0.275 0.000 0.938 282 K CA -0.660 55.396 56.287 -0.385 0.000 0.819 282 K CB 1.206 33.554 32.500 -0.253 0.000 1.333 282 K HN 0.007 nan 8.250 nan 0.000 0.434 283 W N 1.652 122.987 121.300 0.057 0.000 2.295 283 W HA -0.054 4.607 4.660 0.000 0.000 0.335 283 W C 1.528 178.213 176.519 0.277 0.000 1.351 283 W CA 0.270 57.711 57.345 0.160 0.000 1.273 283 W CB 0.271 29.862 29.460 0.219 0.000 1.214 283 W HN 0.701 nan 8.180 nan 0.000 0.563 284 T N -2.329 112.459 114.554 0.390 0.000 3.044 284 T HA 0.078 4.428 4.350 0.000 0.000 0.260 284 T C 0.867 175.729 174.700 0.269 0.000 1.019 284 T CA 0.267 62.545 62.100 0.297 0.000 0.921 284 T CB 0.087 69.081 68.868 0.210 0.000 1.053 284 T HN 0.350 nan 8.240 nan 0.000 0.533 285 T N 1.223 115.964 114.554 0.313 0.000 3.040 285 T HA 0.355 4.705 4.350 0.000 0.000 0.266 285 T C -0.156 174.627 174.700 0.138 0.000 1.005 285 T CA -0.624 61.594 62.100 0.196 0.000 0.906 285 T CB -0.162 68.797 68.868 0.151 0.000 1.082 285 T HN 0.404 nan 8.240 nan 0.000 0.531 286 F N 3.113 123.075 119.950 0.019 0.000 2.607 286 F HA 0.450 4.977 4.527 0.000 0.000 0.374 286 F C -0.416 175.288 175.800 -0.161 0.000 1.104 286 F CA -0.863 57.056 58.000 -0.135 0.000 1.296 286 F CB 0.093 39.025 39.000 -0.113 0.000 1.085 286 F HN 0.009 nan 8.300 nan 0.000 0.584 287 L N 5.621 126.377 121.223 -0.778 0.000 2.506 287 L HA 0.452 4.792 4.340 0.000 0.000 0.257 287 L C -1.340 175.200 176.870 -0.549 0.000 0.964 287 L CA -1.099 53.417 54.840 -0.540 0.000 0.836 287 L CB 2.648 44.614 42.059 -0.155 0.000 1.384 287 L HN 0.675 nan 8.230 nan 0.000 0.410 288 K N 1.550 121.803 120.400 -0.245 0.000 2.527 288 K HA 0.956 5.277 4.320 0.000 0.000 0.260 288 K C -1.730 174.794 176.600 -0.128 0.000 0.937 288 K CA -0.761 55.477 56.287 -0.081 0.000 0.826 288 K CB 2.832 35.200 32.500 -0.220 0.000 1.359 288 K HN 0.565 nan 8.250 nan 0.000 0.434 289 A N 1.842 124.529 122.820 -0.222 0.000 2.454 289 A HA 0.627 4.947 4.320 0.000 0.000 0.302 289 A C -1.116 176.227 177.584 -0.402 0.000 1.079 289 A CA -0.992 50.774 52.037 -0.452 0.000 0.731 289 A CB 1.690 20.211 19.000 -0.798 0.000 1.299 289 A HN 0.855 nan 8.150 nan 0.000 0.413 290 R N 0.801 121.037 120.500 -0.440 0.000 2.539 290 R HA 0.545 4.885 4.340 0.000 0.000 0.275 290 R C -1.356 174.689 176.300 -0.425 0.000 1.077 290 R CA -0.200 55.629 56.100 -0.451 0.000 1.097 290 R CB 0.292 30.239 30.300 -0.589 0.000 1.018 290 R HN 0.630 nan 8.270 nan 0.000 0.483 291 L N 5.798 126.812 121.223 -0.348 0.000 2.298 291 L HA 0.431 4.771 4.340 0.000 0.000 0.284 291 L C -0.327 176.392 176.870 -0.252 0.000 1.013 291 L CA -0.514 54.124 54.840 -0.336 0.000 0.824 291 L CB 1.516 43.415 42.059 -0.267 0.000 1.221 291 L HN 0.583 nan 8.230 nan 0.000 0.418 292 I N 2.579 122.993 120.570 -0.260 0.000 2.392 292 I HA 0.278 4.448 4.170 0.000 0.000 0.295 292 I C -0.401 175.659 176.117 -0.095 0.000 0.985 292 I CA -0.368 60.801 61.300 -0.219 0.000 1.221 292 I CB 1.897 39.619 38.000 -0.462 0.000 1.366 292 I HN 0.585 nan 8.210 nan 0.000 0.467 293 c N 6.262 124.769 118.600 -0.155 0.000 2.949 293 c HA 0.604 5.175 4.570 0.000 0.000 0.306 293 c C 0.007 174.108 174.090 0.019 0.000 1.045 293 c CA -0.212 55.978 56.329 -0.232 0.000 1.414 293 c CB -0.811 41.221 42.510 -0.797 0.000 1.854 293 c HN 0.882 nan 8.230 nan 0.000 0.487 294 S N 3.104 118.816 115.700 0.021 0.000 2.697 294 S HA 0.891 5.361 4.470 0.000 0.000 0.289 294 S C -1.301 173.291 174.600 -0.013 0.000 1.149 294 S CA -0.686 57.498 58.200 -0.026 0.000 0.850 294 S CB 1.674 64.615 63.200 -0.431 0.000 1.151 294 S HN 0.561 nan 8.310 nan 0.000 0.491 295 V N 2.082 121.977 119.914 -0.032 0.000 2.443 295 V HA 0.466 4.586 4.120 0.000 0.000 0.293 295 V C -2.635 173.418 176.094 -0.068 0.000 1.021 295 V CA -1.940 60.348 62.300 -0.020 0.000 0.848 295 V CB 1.180 33.028 31.823 0.042 0.000 0.998 295 V HN 0.766 nan 8.190 nan 0.000 0.424 296 P HA 0.154 nan 4.420 nan 0.000 0.264 296 P C 0.283 177.550 177.300 -0.055 0.000 1.179 296 P CA 0.663 63.727 63.100 -0.062 0.000 0.763 296 P CB 0.581 32.248 31.700 -0.055 0.000 0.806 297 G N 2.842 111.609 108.800 -0.054 0.000 2.597 297 G HA2 0.484 4.444 3.960 0.000 0.000 0.317 297 G HA3 0.484 4.444 3.960 0.000 0.000 0.317 297 G C -1.925 172.953 174.900 -0.037 0.000 1.230 297 G CA -1.109 43.962 45.100 -0.048 0.000 0.996 297 G HN 0.226 nan 8.290 nan 0.000 0.490 298 P HA -0.027 nan 4.420 nan 0.000 0.212 298 P C 1.233 178.520 177.300 -0.022 0.000 1.179 298 P CA 0.636 63.720 63.100 -0.026 0.000 0.898 298 P CB 0.178 31.863 31.700 -0.024 0.000 0.775 299 N N -0.845 117.842 118.700 -0.021 0.000 2.523 299 N HA 0.059 4.799 4.740 0.000 0.000 0.208 299 N C 1.007 176.510 175.510 -0.011 0.000 1.313 299 N CA 0.989 54.030 53.050 -0.015 0.000 0.853 299 N CB -0.932 37.547 38.487 -0.013 0.000 1.090 299 N HN 0.198 nan 8.380 nan 0.000 0.463 300 G N -0.406 108.386 108.800 -0.015 0.000 2.234 300 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 300 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 300 G C 0.153 175.051 174.900 -0.004 0.000 0.987 300 G CA 0.365 45.460 45.100 -0.009 0.000 0.625 300 G HN 0.375 nan 8.290 nan 0.000 0.532 301 I N 2.349 122.912 120.570 -0.011 0.000 2.352 301 I HA 0.328 4.498 4.170 0.000 0.000 0.290 301 I C -0.465 175.626 176.117 -0.042 0.000 1.036 301 I CA -0.757 60.537 61.300 -0.010 0.000 1.336 301 I CB 0.837 38.828 38.000 -0.014 0.000 1.407 301 I HN -0.033 nan 8.210 nan 0.000 0.497 302 D N 4.461 124.828 120.400 -0.056 0.000 2.229 302 D HA 0.307 4.947 4.640 0.000 0.000 0.249 302 D C -0.144 176.015 176.300 -0.235 0.000 1.027 302 D CA -0.342 53.557 54.000 -0.168 0.000 0.923 302 D CB 1.524 42.165 40.800 -0.266 0.000 1.174 302 D HN 0.346 nan 8.370 nan 0.000 0.443 303 T N 1.489 115.887 114.554 -0.261 0.000 2.767 303 T HA 0.253 4.603 4.350 0.000 0.000 0.288 303 T C -0.037 174.427 174.700 -0.392 0.000 0.963 303 T CA -0.454 61.475 62.100 -0.284 0.000 1.019 303 T CB 0.545 69.277 68.868 -0.227 0.000 0.923 303 T HN 0.190 nan 8.240 nan 0.000 0.468 304 H N 1.730 120.628 119.070 -0.287 0.000 2.567 304 H HA 0.466 5.023 4.556 0.000 0.000 0.345 304 H C -0.991 174.067 175.328 -0.450 0.000 1.169 304 H CA -0.816 55.114 56.048 -0.197 0.000 1.227 304 H CB 1.404 31.108 29.762 -0.096 0.000 1.607 304 H HN 0.500 nan 8.280 nan 0.000 0.534 305 F N 1.080 121.101 119.950 0.118 0.000 2.771 305 F HA 0.173 4.700 4.527 0.000 0.000 0.365 305 F C 0.607 176.529 175.800 0.203 0.000 1.169 305 F CA -0.681 57.399 58.000 0.134 0.000 1.093 305 F CB 1.200 40.274 39.000 0.124 0.000 1.363 305 F HN 0.436 nan 8.300 nan 0.000 0.496 306 D N 0.288 120.868 120.400 0.299 0.000 2.366 306 D HA -0.018 4.622 4.640 0.000 0.000 0.205 306 D C 0.320 176.820 176.300 0.332 0.000 1.022 306 D CA 0.468 54.646 54.000 0.296 0.000 0.868 306 D CB 0.410 41.303 40.800 0.154 0.000 0.953 306 D HN 0.403 nan 8.370 nan 0.000 0.514 307 E N 1.929 122.298 120.200 0.282 0.000 1.858 307 E HA 0.078 4.428 4.350 0.000 0.000 0.278 307 E C 0.572 177.246 176.600 0.124 0.000 1.172 307 E CA -0.095 56.412 56.400 0.178 0.000 1.127 307 E CB 0.079 29.862 29.700 0.138 0.000 1.084 307 E HN 0.331 nan 8.360 nan 0.000 0.455 308 L N 2.227 123.466 121.223 0.025 0.000 2.559 308 L HA -0.163 4.178 4.340 0.000 0.000 0.282 308 L C 1.288 178.072 176.870 -0.143 0.000 1.232 308 L CA 0.620 55.269 54.840 -0.318 0.000 0.885 308 L CB 0.551 42.451 42.059 -0.264 0.000 1.131 308 L HN 0.362 nan 8.230 nan 0.000 0.498 309 Q N 1.699 121.397 119.800 -0.170 0.000 2.342 309 Q HA 0.236 4.576 4.340 0.000 0.000 0.261 309 Q C -0.553 175.438 176.000 -0.015 0.000 0.841 309 Q CA 0.222 56.006 55.803 -0.032 0.000 0.969 309 Q CB 1.240 29.998 28.738 0.033 0.000 1.136 309 Q HN 0.735 nan 8.270 nan 0.000 0.528 310 D N -1.342 119.021 120.400 -0.061 0.000 2.694 310 D HA 0.450 5.090 4.640 0.000 0.000 0.260 310 D C -1.702 174.563 176.300 -0.059 0.000 1.250 310 D CA -0.406 53.589 54.000 -0.009 0.000 0.763 310 D CB 1.858 42.684 40.800 0.043 0.000 1.311 310 D HN -0.221 nan 8.370 nan 0.000 0.420 311 V N 1.818 121.715 119.914 -0.027 0.000 2.888 311 V HA 0.695 4.815 4.120 0.000 0.000 0.309 311 V C -1.298 174.817 176.094 0.035 0.000 1.114 311 V CA -0.769 61.456 62.300 -0.124 0.000 0.940 311 V CB 1.912 33.448 31.823 -0.479 0.000 1.021 311 V HN 0.572 nan 8.190 nan 0.000 0.426 312 F N 4.548 124.456 119.950 -0.070 0.000 2.557 312 F HA 0.682 5.209 4.527 0.000 0.000 0.316 312 F C -1.139 174.674 175.800 0.020 0.000 1.141 312 F CA -0.579 57.427 58.000 0.011 0.000 0.922 312 F CB 1.494 40.503 39.000 0.016 0.000 1.194 312 F HN 0.298 nan 8.300 nan 0.000 0.443 313 L N 6.749 127.651 121.223 -0.535 0.000 2.282 313 L HA 0.419 4.759 4.340 0.000 0.000 0.288 313 L C -0.306 176.462 176.870 -0.169 0.000 1.033 313 L CA -0.684 54.009 54.840 -0.246 0.000 0.807 313 L CB 1.590 43.491 42.059 -0.264 0.000 1.209 313 L HN 0.577 nan 8.230 nan 0.000 0.423 314 M N 3.975 123.689 119.600 0.191 0.000 2.201 314 M HA 0.134 4.614 4.480 0.000 0.000 0.345 314 M C -0.209 176.175 176.300 0.139 0.000 1.352 314 M CA -0.406 55.059 55.300 0.275 0.000 1.218 314 M CB 0.287 33.132 32.600 0.409 0.000 1.512 314 M HN 0.429 nan 8.290 nan 0.000 0.447 315 N N 2.435 121.190 118.700 0.091 0.000 2.411 315 N HA -0.031 4.709 4.740 0.000 0.000 0.282 315 N C 0.291 175.847 175.510 0.076 0.000 1.322 315 N CA 0.269 53.357 53.050 0.063 0.000 0.943 315 N CB 0.419 38.939 38.487 0.055 0.000 1.266 315 N HN 0.523 nan 8.380 nan 0.000 0.486 316 S N 1.701 117.439 115.700 0.064 0.000 2.625 316 S HA 0.144 4.614 4.470 0.000 0.000 0.262 316 S C 1.529 176.156 174.600 0.045 0.000 1.223 316 S CA -0.321 57.913 58.200 0.058 0.000 0.993 316 S CB 0.682 63.910 63.200 0.046 0.000 1.051 316 S HN 0.364 nan 8.310 nan 0.000 0.562 317 K N 0.646 121.067 120.400 0.036 0.000 2.057 317 K HA -0.054 4.266 4.320 0.000 0.000 0.207 317 K C 0.292 176.909 176.600 0.028 0.000 1.049 317 K CA 1.014 57.319 56.287 0.031 0.000 0.931 317 K CB -0.719 31.796 32.500 0.024 0.000 0.714 317 K HN 0.633 nan 8.250 nan 0.000 0.440 318 D N 1.452 121.868 120.400 0.026 0.000 2.313 318 D HA 0.052 4.692 4.640 0.000 0.000 0.239 318 D C -1.717 174.598 176.300 0.025 0.000 1.142 318 D CA -2.237 51.778 54.000 0.024 0.000 0.847 318 D CB 1.310 42.123 40.800 0.022 0.000 1.082 318 D HN -0.098 nan 8.370 nan 0.000 0.480 319 P HA -0.123 nan 4.420 nan 0.000 0.236 319 P C 0.045 177.359 177.300 0.024 0.000 1.172 319 P CA 0.777 63.893 63.100 0.027 0.000 0.759 319 P CB 0.163 31.881 31.700 0.030 0.000 0.843 320 K N -0.698 119.716 120.400 0.023 0.000 2.358 320 K HA 0.182 4.503 4.320 0.000 0.000 0.197 320 K C 0.549 177.154 176.600 0.008 0.000 1.025 320 K CA -0.029 56.271 56.287 0.021 0.000 1.104 320 K CB 0.343 32.861 32.500 0.030 0.000 0.855 320 K HN 0.048 nan 8.250 nan 0.000 0.531 321 N N 1.954 120.658 118.700 0.007 0.000 2.651 321 N HA 0.124 4.864 4.740 0.000 0.000 0.277 321 N C -2.915 172.598 175.510 0.005 0.000 1.787 321 N CA -0.738 52.312 53.050 0.001 0.000 0.818 321 N CB 1.690 40.183 38.487 0.010 0.000 1.316 321 N HN 0.060 nan 8.380 nan 0.000 0.503 322 P HA 0.234 nan 4.420 nan 0.000 0.275 322 P C 0.058 177.369 177.300 0.017 0.000 1.227 322 P CA -0.331 62.776 63.100 0.012 0.000 0.781 322 P CB 1.315 33.008 31.700 -0.011 0.000 0.906 323 I N 2.591 123.195 120.570 0.058 0.000 2.529 323 I HA 0.012 4.182 4.170 0.000 0.000 0.284 323 I C 0.478 176.633 176.117 0.063 0.000 1.082 323 I CA -0.024 61.300 61.300 0.040 0.000 1.406 323 I CB 0.557 38.598 38.000 0.068 0.000 1.405 323 I HN 0.088 nan 8.210 nan 0.000 0.548 324 V N 7.631 127.553 119.914 0.012 0.000 2.328 324 V HA 0.290 4.410 4.120 0.000 0.000 0.278 324 V C -0.517 175.612 176.094 0.058 0.000 1.021 324 V CA -0.681 61.647 62.300 0.046 0.000 0.838 324 V CB 0.117 32.009 31.823 0.113 0.000 0.999 324 V HN 0.387 nan 8.190 nan 0.000 0.447 325 Y N 2.392 122.748 120.300 0.093 0.000 2.352 325 Y HA 0.754 5.304 4.550 0.000 0.000 0.326 325 Y C 0.829 176.803 175.900 0.124 0.000 1.166 325 Y CA -0.189 57.994 58.100 0.138 0.000 1.182 325 Y CB 2.142 40.694 38.460 0.153 0.000 1.216 325 Y HN 0.688 nan 8.280 nan 0.000 0.474 326 G N 0.909 109.926 108.800 0.362 0.000 2.731 326 G HA2 0.526 4.486 3.960 0.000 0.000 0.298 326 G HA3 0.526 4.486 3.960 0.000 0.000 0.298 326 G C -2.144 172.911 174.900 0.258 0.000 1.424 326 G CA -0.650 44.599 45.100 0.248 0.000 1.029 326 G HN 0.440 nan 8.290 nan 0.000 0.518 327 V N 2.340 122.245 119.914 -0.015 0.000 2.328 327 V HA 0.539 4.659 4.120 0.000 0.000 0.278 327 V C -0.856 175.210 176.094 -0.047 0.000 1.021 327 V CA -0.442 61.936 62.300 0.130 0.000 0.838 327 V CB 0.228 32.148 31.823 0.161 0.000 0.999 327 V HN 0.516 nan 8.190 nan 0.000 0.447 328 F N 2.534 122.580 119.950 0.160 0.000 2.507 328 F HA 0.791 5.318 4.527 0.000 0.000 0.327 328 F C 0.664 176.563 175.800 0.165 0.000 1.068 328 F CA -0.651 57.450 58.000 0.168 0.000 0.965 328 F CB 2.228 41.353 39.000 0.208 0.000 1.192 328 F HN 0.483 nan 8.300 nan 0.000 0.476 329 T N -2.618 112.175 114.554 0.398 0.000 2.916 329 T HA 0.555 4.905 4.350 0.000 0.000 0.292 329 T C -0.481 174.437 174.700 0.363 0.000 1.064 329 T CA -0.966 61.339 62.100 0.341 0.000 1.011 329 T CB 1.393 70.366 68.868 0.174 0.000 1.152 329 T HN 0.425 nan 8.240 nan 0.000 0.510 330 T N 1.874 116.593 114.554 0.275 0.000 2.919 330 T HA 0.242 4.592 4.350 0.000 0.000 0.302 330 T C 1.365 176.104 174.700 0.065 0.000 1.031 330 T CA -0.535 61.598 62.100 0.055 0.000 1.127 330 T CB 0.877 69.729 68.868 -0.026 0.000 0.952 330 T HN 0.684 nan 8.240 nan 0.000 0.540 331 S N 1.613 117.331 115.700 0.030 0.000 2.461 331 S HA 0.003 4.474 4.470 0.000 0.000 0.228 331 S C 1.332 175.951 174.600 0.033 0.000 1.005 331 S CA 0.005 58.226 58.200 0.034 0.000 0.942 331 S CB 0.049 63.259 63.200 0.017 0.000 0.776 331 S HN 0.748 nan 8.310 nan 0.000 0.514 332 S N 2.275 117.999 115.700 0.041 0.000 2.525 332 S HA 0.065 4.535 4.470 0.000 0.000 0.285 332 S C 1.027 175.659 174.600 0.053 0.000 1.283 332 S CA -0.417 57.827 58.200 0.072 0.000 1.072 332 S CB 0.364 63.666 63.200 0.171 0.000 0.867 332 S HN 0.392 nan 8.310 nan 0.000 0.492 333 N N 4.823 123.536 118.700 0.021 0.000 2.270 333 N HA -0.050 4.690 4.740 0.000 0.000 0.181 333 N C 1.335 176.820 175.510 -0.041 0.000 1.016 333 N CA 1.376 54.424 53.050 -0.004 0.000 0.870 333 N CB -0.115 38.364 38.487 -0.013 0.000 0.979 333 N HN 0.642 nan 8.380 nan 0.000 0.431 334 I N -0.158 120.357 120.570 -0.093 0.000 2.188 334 I HA -0.071 4.099 4.170 0.000 0.000 0.237 334 I C 0.148 176.104 176.117 -0.268 0.000 1.073 334 I CA 0.687 61.832 61.300 -0.258 0.000 1.359 334 I CB -1.409 36.290 38.000 -0.501 0.000 1.083 334 I HN -0.026 nan 8.210 nan 0.000 0.412 335 F N 2.943 122.876 119.950 -0.028 0.000 2.462 335 F HA 0.178 4.705 4.527 0.000 0.000 0.360 335 F C 0.896 176.677 175.800 -0.032 0.000 1.134 335 F CA -0.169 57.811 58.000 -0.033 0.000 1.148 335 F CB -0.121 38.853 39.000 -0.044 0.000 1.147 335 F HN -0.100 nan 8.300 nan 0.000 0.550 336 K N 2.581 123.046 120.400 0.109 0.000 2.249 336 K HA 0.670 4.990 4.320 0.000 0.000 0.280 336 K C 0.281 176.912 176.600 0.051 0.000 1.033 336 K CA -0.473 55.843 56.287 0.049 0.000 0.946 336 K CB 1.284 33.774 32.500 -0.017 0.000 1.005 336 K HN 0.829 nan 8.250 nan 0.000 0.469 337 G N 0.567 109.405 108.800 0.064 0.000 2.733 337 G HA2 0.399 4.360 3.960 0.000 0.000 0.297 337 G HA3 0.399 4.360 3.960 0.000 0.000 0.297 337 G C -1.400 173.570 174.900 0.116 0.000 1.452 337 G CA -0.533 44.643 45.100 0.127 0.000 0.940 337 G HN 0.417 nan 8.290 nan 0.000 0.547 338 S N -0.913 114.661 115.700 -0.210 0.000 2.569 338 S HA 0.958 5.428 4.470 0.000 0.000 0.280 338 S C -0.195 174.063 174.600 -0.569 0.000 1.111 338 S CA -0.186 57.747 58.200 -0.444 0.000 0.887 338 S CB 2.001 64.506 63.200 -1.158 0.000 1.095 338 S HN 1.841 nan 8.310 nan 0.000 0.476 339 A N 1.177 123.776 122.820 -0.368 0.000 2.594 339 A HA 0.878 5.198 4.320 0.000 0.000 0.291 339 A C -1.547 176.120 177.584 0.138 0.000 1.105 339 A CA -0.689 51.168 52.037 -0.299 0.000 0.694 339 A CB 1.237 19.718 19.000 -0.865 0.000 1.291 339 A HN 0.630 nan 8.150 nan 0.000 0.410 340 V N -0.337 119.670 119.914 0.154 0.000 2.680 340 V HA 0.608 4.728 4.120 0.000 0.000 0.309 340 V C -0.572 175.599 176.094 0.129 0.000 1.052 340 V CA -0.462 61.987 62.300 0.249 0.000 0.908 340 V CB 1.478 33.437 31.823 0.227 0.000 1.001 340 V HN 1.042 nan 8.190 nan 0.000 0.431 341 c N 5.353 124.061 118.600 0.181 0.000 2.698 341 c HA 0.680 5.250 4.570 0.000 0.000 0.309 341 c C -0.149 173.802 174.090 -0.232 0.000 1.186 341 c CA -0.743 55.530 56.329 -0.093 0.000 1.474 341 c CB 1.642 44.037 42.510 -0.191 0.000 2.020 341 c HN 0.855 nan 8.230 nan 0.000 0.474 342 M N 2.888 122.192 119.600 -0.492 0.000 2.404 342 M HA 0.550 5.030 4.480 0.000 0.000 0.338 342 M C -1.522 174.389 176.300 -0.648 0.000 1.150 342 M CA -0.234 54.745 55.300 -0.534 0.000 1.016 342 M CB 1.416 33.692 32.600 -0.541 0.000 1.672 342 M HN 0.610 nan 8.290 nan 0.000 0.448 343 Y N -0.243 119.989 120.300 -0.114 0.000 2.492 343 Y HA 0.432 4.982 4.550 0.000 0.000 0.346 343 Y C 0.105 175.975 175.900 -0.051 0.000 0.997 343 Y CA -0.971 57.104 58.100 -0.042 0.000 1.025 343 Y CB 2.101 40.580 38.460 0.033 0.000 1.263 343 Y HN 0.676 nan 8.280 nan 0.000 0.454 344 S N 2.753 118.514 115.700 0.102 0.000 2.525 344 S HA 0.343 4.813 4.470 0.000 0.000 0.290 344 S C 0.580 175.215 174.600 0.058 0.000 1.152 344 S CA -0.856 57.372 58.200 0.047 0.000 1.072 344 S CB 0.991 64.201 63.200 0.017 0.000 1.027 344 S HN 0.702 nan 8.310 nan 0.000 0.500 345 M N 2.567 122.177 119.600 0.017 0.000 2.630 345 M HA -0.016 4.464 4.480 0.000 0.000 0.254 345 M C 2.054 178.368 176.300 0.024 0.000 1.092 345 M CA 0.778 56.071 55.300 -0.011 0.000 1.087 345 M CB -1.669 30.886 32.600 -0.076 0.000 1.453 345 M HN 0.952 nan 8.290 nan 0.000 0.509 346 S N -0.062 115.657 115.700 0.031 0.000 2.377 346 S HA -0.091 4.379 4.470 0.000 0.000 0.223 346 S C 1.442 176.071 174.600 0.048 0.000 1.030 346 S CA 0.801 59.025 58.200 0.039 0.000 0.970 346 S CB -0.216 63.001 63.200 0.028 0.000 0.830 346 S HN 0.343 nan 8.310 nan 0.000 0.473 347 D N 1.969 122.399 120.400 0.050 0.000 2.084 347 D HA -0.050 4.590 4.640 0.000 0.000 0.194 347 D C 2.263 178.586 176.300 0.039 0.000 0.990 347 D CA 1.231 55.263 54.000 0.054 0.000 0.826 347 D CB -0.761 40.089 40.800 0.085 0.000 0.971 347 D HN 0.296 nan 8.370 nan 0.000 0.453 348 V N 1.259 121.205 119.914 0.054 0.000 2.282 348 V HA -0.286 3.834 4.120 0.000 0.000 0.249 348 V C 2.490 178.675 176.094 0.152 0.000 1.057 348 V CA 1.844 64.180 62.300 0.061 0.000 1.032 348 V CB -0.460 31.434 31.823 0.118 0.000 0.645 348 V HN 0.133 nan 8.190 nan 0.000 0.447 349 R N -0.807 119.804 120.500 0.183 0.000 2.193 349 R HA -0.123 4.217 4.340 0.000 0.000 0.229 349 R C 2.497 178.876 176.300 0.132 0.000 1.110 349 R CA 1.187 57.419 56.100 0.219 0.000 0.988 349 R CB -0.312 30.080 30.300 0.154 0.000 0.871 349 R HN 0.448 nan 8.270 nan 0.000 0.458 350 R N 0.347 120.884 120.500 0.062 0.000 2.073 350 R HA -0.061 4.280 4.340 0.000 0.000 0.229 350 R C 1.918 178.204 176.300 -0.023 0.000 1.120 350 R CA 1.002 57.119 56.100 0.029 0.000 0.967 350 R CB 0.022 30.335 30.300 0.023 0.000 0.862 350 R HN 0.050 nan 8.270 nan 0.000 0.436 351 V N 0.452 120.305 119.914 -0.101 0.000 2.358 351 V HA -0.198 3.922 4.120 0.000 0.000 0.246 351 V C 1.800 177.696 176.094 -0.330 0.000 1.047 351 V CA 1.671 63.821 62.300 -0.250 0.000 1.035 351 V CB -0.433 31.143 31.823 -0.412 0.000 0.658 351 V HN 0.276 nan 8.190 nan 0.000 0.452 352 F N -0.756 119.138 119.950 -0.093 0.000 2.365 352 F HA -0.017 4.511 4.527 0.000 0.000 0.300 352 F C 1.834 177.544 175.800 -0.149 0.000 1.090 352 F CA 0.951 58.866 58.000 -0.142 0.000 1.408 352 F CB -0.059 38.889 39.000 -0.086 0.000 1.060 352 F HN 0.083 nan 8.300 nan 0.000 0.534 353 L N -0.789 120.467 121.223 0.056 0.000 2.611 353 L HA 0.220 4.561 4.340 0.000 0.000 0.229 353 L C 1.444 178.313 176.870 -0.001 0.000 1.137 353 L CA -0.224 54.641 54.840 0.042 0.000 0.901 353 L CB -0.701 41.404 42.059 0.077 0.000 1.098 353 L HN 0.080 nan 8.230 nan 0.000 0.456 354 G N 0.129 108.891 108.800 -0.064 0.000 2.736 354 G HA2 0.350 4.311 3.960 0.000 0.000 0.229 354 G HA3 0.350 4.311 3.960 0.000 0.000 0.229 354 G C -2.467 172.405 174.900 -0.046 0.000 1.380 354 G CA -0.746 44.333 45.100 -0.034 0.000 1.040 354 G HN -0.115 nan 8.290 nan 0.000 0.568 355 P HA 0.124 nan 4.420 nan 0.000 0.271 355 P C -1.212 176.182 177.300 0.158 0.000 1.220 355 P CA 0.053 63.256 63.100 0.171 0.000 0.768 355 P CB 0.444 32.262 31.700 0.196 0.000 0.848 356 Y N 1.404 121.833 120.300 0.216 0.000 2.314 356 Y HA 0.342 4.893 4.550 0.001 0.000 0.334 356 Y C 1.454 177.517 175.900 0.272 0.000 1.266 356 Y CA -0.258 57.959 58.100 0.196 0.000 1.391 356 Y CB 0.269 38.837 38.460 0.180 0.000 1.306 356 Y HN 0.452 nan 8.280 nan 0.000 0.558 357 A N 2.147 125.197 122.820 0.383 0.000 2.386 357 A HA 0.349 4.669 4.320 0.000 0.000 0.248 357 A C -0.654 177.309 177.584 0.631 0.000 1.082 357 A CA -0.045 52.244 52.037 0.420 0.000 0.789 357 A CB 0.126 19.154 19.000 0.046 0.000 1.025 357 A HN 0.808 nan 8.150 nan 0.000 0.490 358 H N 1.185 120.643 119.070 0.646 0.000 3.029 358 H HA 0.537 5.093 4.556 0.000 0.000 0.358 358 H C -1.286 174.223 175.328 0.301 0.000 1.129 358 H CA -0.545 55.824 56.048 0.535 0.000 1.230 358 H CB 1.267 31.311 29.762 0.471 0.000 1.827 358 H HN 0.796 nan 8.280 nan 0.000 0.530 359 R N 2.197 122.483 120.500 -0.356 0.000 2.686 359 R HA 0.193 4.533 4.340 0.000 0.000 0.283 359 R C -0.304 175.733 176.300 -0.437 0.000 0.978 359 R CA -0.620 55.219 56.100 -0.435 0.000 0.897 359 R CB 1.437 31.215 30.300 -0.869 0.000 1.192 359 R HN 0.599 nan 8.270 nan 0.000 0.457 360 D N 0.688 120.836 120.400 -0.419 0.000 2.350 360 D HA 0.183 4.823 4.640 0.000 0.000 0.213 360 D C 0.601 176.594 176.300 -0.512 0.000 1.031 360 D CA 0.627 54.250 54.000 -0.629 0.000 0.861 360 D CB 1.113 41.134 40.800 -1.298 0.000 0.926 360 D HN 0.722 nan 8.370 nan 0.000 0.520 361 G N 0.028 108.686 108.800 -0.237 0.000 2.321 361 G HA2 0.145 4.105 3.960 0.000 0.000 0.296 361 G HA3 0.145 4.105 3.960 0.000 0.000 0.296 361 G C -2.473 172.442 174.900 0.026 0.000 1.287 361 G CA -0.691 44.415 45.100 0.011 0.000 0.846 361 G HN -0.306 nan 8.290 nan 0.000 0.508 362 P HA 0.065 nan 4.420 nan 0.000 0.222 362 P C 1.144 178.432 177.300 -0.019 0.000 1.153 362 P CA 0.763 63.851 63.100 -0.020 0.000 0.798 362 P CB 0.220 31.922 31.700 0.003 0.000 0.796 363 N N -1.917 116.785 118.700 0.003 0.000 2.398 363 N HA 0.030 4.770 4.740 0.000 0.000 0.188 363 N C -0.101 175.266 175.510 -0.239 0.000 1.122 363 N CA 0.327 53.306 53.050 -0.119 0.000 0.866 363 N CB -0.165 38.216 38.487 -0.176 0.000 0.970 363 N HN 0.261 nan 8.380 nan 0.000 0.462 364 Y N 0.684 120.908 120.300 -0.128 0.000 2.453 364 Y HA 0.337 4.887 4.550 0.000 0.000 0.326 364 Y C 0.861 176.652 175.900 -0.182 0.000 1.186 364 Y CA -0.833 57.190 58.100 -0.129 0.000 1.200 364 Y CB 0.828 39.213 38.460 -0.125 0.000 1.247 364 Y HN -0.174 nan 8.280 nan 0.000 0.482 365 Q N 0.687 120.526 119.800 0.065 0.000 2.306 365 Q HA 0.211 4.551 4.340 0.000 0.000 0.241 365 Q C -1.515 174.517 176.000 0.053 0.000 0.948 365 Q CA -0.355 55.480 55.803 0.052 0.000 0.886 365 Q CB 0.564 29.369 28.738 0.111 0.000 1.227 365 Q HN 0.589 nan 8.270 nan 0.000 0.457 366 W N 2.068 123.484 121.300 0.194 0.000 2.190 366 W HA 0.448 5.108 4.660 0.001 0.000 0.330 366 W C -0.589 176.033 176.519 0.172 0.000 1.299 366 W CA -0.153 57.324 57.345 0.219 0.000 1.215 366 W CB 0.684 30.312 29.460 0.280 0.000 1.147 366 W HN 0.245 nan 8.180 nan 0.000 0.563 367 V N 5.039 125.151 119.914 0.330 0.000 2.932 367 V HA 0.331 4.452 4.120 0.000 0.000 0.307 367 V C -2.033 173.920 176.094 -0.235 0.000 1.147 367 V CA -2.273 59.971 62.300 -0.093 0.000 0.951 367 V CB 2.540 34.366 31.823 0.006 0.000 1.031 367 V HN 0.307 nan 8.190 nan 0.000 0.426 368 P HA -0.006 nan 4.420 nan 0.000 0.268 368 P C -0.962 176.340 177.300 0.004 0.000 1.204 368 P CA 0.046 62.969 63.100 -0.296 0.000 0.768 368 P CB 0.321 31.836 31.700 -0.309 0.000 0.842 369 Y N 3.691 124.036 120.300 0.075 0.000 2.650 369 Y HA -0.044 4.507 4.550 0.000 0.000 0.342 369 Y C 1.498 177.395 175.900 -0.005 0.000 1.110 369 Y CA 0.585 58.706 58.100 0.035 0.000 1.438 369 Y CB 0.280 38.849 38.460 0.182 0.000 1.181 369 Y HN 0.337 nan 8.280 nan 0.000 0.526 370 Q N 4.373 123.887 119.800 -0.477 0.000 2.392 370 Q HA 0.132 4.472 4.340 0.000 0.000 0.203 370 Q C 1.154 176.813 176.000 -0.569 0.000 0.917 370 Q CA 0.523 56.101 55.803 -0.376 0.000 0.939 370 Q CB 0.369 28.948 28.738 -0.264 0.000 1.063 370 Q HN 0.952 nan 8.270 nan 0.000 0.516 371 G N 1.264 109.281 108.800 -1.305 0.000 2.527 371 G HA2 0.075 4.035 3.960 0.000 0.000 0.279 371 G HA3 0.075 4.035 3.960 0.000 0.000 0.279 371 G C -0.322 174.391 174.900 -0.312 0.000 1.374 371 G CA -0.471 44.030 45.100 -0.999 0.000 1.053 371 G HN 0.159 nan 8.290 nan 0.000 0.539 372 R N -0.933 119.586 120.500 0.032 0.000 2.207 372 R HA 0.418 4.758 4.340 0.000 0.000 0.334 372 R C -0.512 175.881 176.300 0.155 0.000 1.013 372 R CA -0.499 55.661 56.100 0.100 0.000 0.858 372 R CB 0.840 31.158 30.300 0.030 0.000 1.094 372 R HN 0.205 nan 8.270 nan 0.000 0.457 373 V N 7.772 127.727 119.914 0.068 0.000 2.572 373 V HA 0.164 4.284 4.120 0.000 0.000 0.291 373 V C -1.367 174.557 176.094 -0.283 0.000 1.039 373 V CA -1.118 61.021 62.300 -0.268 0.000 1.055 373 V CB 0.679 32.404 31.823 -0.163 0.000 0.969 373 V HN 0.855 nan 8.190 nan 0.000 0.482 374 P HA 0.080 nan 4.420 nan 0.000 0.271 374 P C -1.329 175.890 177.300 -0.135 0.000 1.244 374 P CA -0.119 62.827 63.100 -0.256 0.000 0.793 374 P CB 0.618 32.134 31.700 -0.307 0.000 0.984 375 Y N 1.540 121.725 120.300 -0.191 0.000 2.391 375 Y HA 0.417 4.967 4.550 0.000 0.000 0.341 375 Y C -2.227 173.526 175.900 -0.244 0.000 0.965 375 Y CA -2.588 55.405 58.100 -0.178 0.000 1.067 375 Y CB 1.145 39.534 38.460 -0.119 0.000 1.199 375 Y HN 0.286 nan 8.280 nan 0.000 0.450 376 P HA 0.145 nan 4.420 nan 0.000 0.272 376 P C -0.847 176.228 177.300 -0.376 0.000 1.230 376 P CA -0.457 62.023 63.100 -1.034 0.000 0.788 376 P CB 0.907 31.875 31.700 -1.219 0.000 0.949 377 R N 1.956 122.374 120.500 -0.138 0.000 2.522 377 R HA 0.125 4.466 4.340 0.000 0.000 0.284 377 R C -2.070 174.238 176.300 0.014 0.000 1.032 377 R CA -1.200 54.896 56.100 -0.008 0.000 1.049 377 R CB -0.512 29.855 30.300 0.111 0.000 0.956 377 R HN 0.308 nan 8.270 nan 0.000 0.422 378 P HA 0.052 nan 4.420 nan 0.000 0.266 378 P C -0.035 177.401 177.300 0.227 0.000 1.215 378 P CA 0.891 64.068 63.100 0.129 0.000 0.763 378 P CB 0.986 32.772 31.700 0.144 0.000 0.806 379 G N 1.719 110.605 108.800 0.144 0.000 2.192 379 G HA2 -0.162 3.798 3.960 0.000 0.000 0.193 379 G HA3 -0.162 3.798 3.960 0.000 0.000 0.193 379 G C 0.225 175.157 174.900 0.053 0.000 0.999 379 G CA -0.412 44.736 45.100 0.079 0.000 0.659 379 G HN 0.520 nan 8.290 nan 0.000 0.503 380 T N 1.750 116.363 114.554 0.099 0.000 2.743 380 T HA 0.445 4.795 4.350 0.000 0.000 0.293 380 T C 0.898 175.688 174.700 0.149 0.000 0.945 380 T CA -0.011 62.156 62.100 0.112 0.000 1.030 380 T CB 0.734 69.671 68.868 0.115 0.000 0.912 380 T HN 0.457 nan 8.240 nan 0.000 0.483 381 c N 7.803 126.440 118.600 0.061 0.000 2.634 381 c HA 0.215 4.785 4.570 0.000 0.000 0.418 381 c C -1.345 172.639 174.090 -0.176 0.000 1.373 381 c CA -1.433 54.893 56.329 -0.005 0.000 1.756 381 c CB -0.695 41.800 42.510 -0.026 0.000 2.589 381 c HN 0.628 nan 8.230 nan 0.000 0.602 382 P HA 0.154 nan 4.420 nan 0.000 0.269 382 P C -0.457 176.446 177.300 -0.663 0.000 1.209 382 P CA 0.491 62.843 63.100 -1.246 0.000 0.776 382 P CB 0.851 32.064 31.700 -0.812 0.000 0.876 383 S N 0.910 116.200 115.700 -0.683 0.000 2.546 383 S HA 0.263 4.733 4.470 0.000 0.000 0.274 383 S C 0.439 174.929 174.600 -0.185 0.000 1.121 383 S CA -0.812 57.222 58.200 -0.277 0.000 0.887 383 S CB 1.128 64.243 63.200 -0.142 0.000 1.094 383 S HN 0.280 nan 8.310 nan 0.000 0.474 384 K N 1.810 122.161 120.400 -0.082 0.000 2.522 384 K HA 0.128 4.448 4.320 0.000 0.000 0.194 384 K C 0.407 177.017 176.600 0.018 0.000 1.026 384 K CA 0.384 56.654 56.287 -0.029 0.000 1.119 384 K CB -0.009 32.483 32.500 -0.013 0.000 0.856 384 K HN 0.553 nan 8.250 nan 0.000 0.513 385 T N 0.114 114.690 114.554 0.036 0.000 2.061 385 T HA 0.123 4.474 4.350 0.000 0.000 0.190 385 T C -0.253 174.552 174.700 0.175 0.000 0.781 385 T CA -0.691 61.471 62.100 0.104 0.000 1.192 385 T CB -0.245 68.693 68.868 0.117 0.000 2.891 385 T HN 0.033 nan 8.240 nan 0.000 0.450 386 F N 1.960 121.953 119.950 0.071 0.000 2.628 386 F HA 0.362 4.889 4.527 0.000 0.000 0.362 386 F C 1.362 177.261 175.800 0.165 0.000 1.148 386 F CA 1.102 59.171 58.000 0.115 0.000 1.352 386 F CB -0.490 38.576 39.000 0.110 0.000 1.081 386 F HN 0.745 nan 8.300 nan 0.000 0.605 387 G N 1.956 110.557 108.800 -0.332 0.000 2.612 387 G HA2 0.089 4.049 3.960 0.000 0.000 0.200 387 G HA3 0.089 4.049 3.960 0.000 0.000 0.200 387 G C 1.374 176.365 174.900 0.152 0.000 1.053 387 G CA 0.622 45.606 45.100 -0.194 0.000 0.707 387 G HN 2.098 nan 8.290 nan 0.000 0.497 388 G N -0.400 108.525 108.800 0.208 0.000 2.241 388 G HA2 -0.026 3.934 3.960 0.000 0.000 0.244 388 G HA3 -0.026 3.934 3.960 0.000 0.000 0.244 388 G C 0.480 175.527 174.900 0.244 0.000 0.998 388 G CA 0.926 46.144 45.100 0.197 0.000 0.621 388 G HN 2.125 nan 8.290 nan 0.000 0.519 389 F N 0.666 120.574 119.950 -0.071 0.000 2.469 389 F HA 0.721 5.248 4.527 0.001 0.000 0.332 389 F C 0.352 176.134 175.800 -0.029 0.000 1.103 389 F CA -0.802 57.166 58.000 -0.052 0.000 0.979 389 F CB 1.651 40.602 39.000 -0.082 0.000 1.137 389 F HN 0.026 nan 8.300 nan 0.000 0.463 390 D N 1.623 122.003 120.400 -0.033 0.000 2.538 390 D HA 0.137 4.777 4.640 0.000 0.000 0.231 390 D C -0.268 175.984 176.300 -0.081 0.000 1.229 390 D CA 0.032 53.955 54.000 -0.128 0.000 0.828 390 D CB 0.949 41.724 40.800 -0.041 0.000 1.035 390 D HN 0.421 nan 8.370 nan 0.000 0.495 391 S N -0.684 115.000 115.700 -0.028 0.000 2.542 391 S HA 0.196 4.666 4.470 0.000 0.000 0.276 391 S C 0.316 175.023 174.600 0.179 0.000 1.148 391 S CA -0.368 57.874 58.200 0.069 0.000 0.886 391 S CB 1.851 65.107 63.200 0.092 0.000 1.109 391 S HN -0.086 nan 8.310 nan 0.000 0.458 392 T N 2.519 117.186 114.554 0.190 0.000 2.985 392 T HA 0.108 4.458 4.350 0.000 0.000 0.266 392 T C 1.295 176.115 174.700 0.200 0.000 1.076 392 T CA 1.373 63.612 62.100 0.232 0.000 1.135 392 T CB -0.285 68.704 68.868 0.201 0.000 0.890 392 T HN 0.656 nan 8.240 nan 0.000 0.480 393 K N 0.570 121.079 120.400 0.182 0.000 2.365 393 K HA 0.017 4.337 4.320 0.000 0.000 0.199 393 K C 1.229 177.934 176.600 0.175 0.000 1.045 393 K CA 0.856 57.251 56.287 0.179 0.000 0.962 393 K CB 0.173 32.784 32.500 0.185 0.000 0.759 393 K HN 0.277 nan 8.250 nan 0.000 0.469 394 D N 0.661 121.154 120.400 0.156 0.000 2.339 394 D HA 0.047 4.688 4.640 0.000 0.000 0.217 394 D C 0.349 176.695 176.300 0.077 0.000 1.050 394 D CA 0.189 54.254 54.000 0.107 0.000 0.856 394 D CB 0.200 41.068 40.800 0.114 0.000 0.922 394 D HN 0.097 nan 8.370 nan 0.000 0.518 395 L N 2.579 123.859 121.223 0.095 0.000 2.506 395 L HA 0.077 4.418 4.340 0.000 0.000 0.281 395 L C -1.605 175.258 176.870 -0.011 0.000 1.228 395 L CA -0.973 53.870 54.840 0.006 0.000 0.850 395 L CB -0.023 42.056 42.059 0.033 0.000 1.110 395 L HN -0.098 nan 8.230 nan 0.000 0.496 396 P HA 0.087 nan 4.420 nan 0.000 0.276 396 P C -0.450 176.848 177.300 -0.003 0.000 1.261 396 P CA -0.506 62.574 63.100 -0.033 0.000 0.800 396 P CB 0.846 32.512 31.700 -0.056 0.000 1.066 397 D N 0.459 120.866 120.400 0.012 0.000 2.117 397 D HA -0.170 4.470 4.640 0.000 0.000 0.197 397 D C 1.448 177.775 176.300 0.045 0.000 0.987 397 D CA 1.529 55.550 54.000 0.034 0.000 0.829 397 D CB -0.577 40.243 40.800 0.033 0.000 0.961 397 D HN 0.550 nan 8.370 nan 0.000 0.460 398 D N 1.234 121.652 120.400 0.029 0.000 2.182 398 D HA -0.136 4.504 4.640 0.000 0.000 0.201 398 D C 2.148 178.477 176.300 0.048 0.000 0.986 398 D CA 0.650 54.675 54.000 0.042 0.000 0.847 398 D CB -0.752 40.059 40.800 0.018 0.000 0.942 398 D HN 0.237 nan 8.370 nan 0.000 0.467 399 V N 0.548 120.463 119.914 0.003 0.000 2.273 399 V HA -0.166 3.954 4.120 0.000 0.000 0.242 399 V C 2.449 178.604 176.094 0.103 0.000 1.035 399 V CA 0.840 63.139 62.300 -0.002 0.000 1.013 399 V CB -0.416 31.355 31.823 -0.088 0.000 0.652 399 V HN 0.027 nan 8.190 nan 0.000 0.452 400 I N 0.938 121.560 120.570 0.086 0.000 2.185 400 I HA -0.267 3.903 4.170 0.000 0.000 0.246 400 I C 2.618 178.825 176.117 0.149 0.000 1.088 400 I CA 2.560 63.935 61.300 0.124 0.000 1.347 400 I CB -2.143 35.920 38.000 0.105 0.000 1.041 400 I HN 0.381 nan 8.210 nan 0.000 0.415 401 T N 0.758 115.393 114.554 0.135 0.000 2.684 401 T HA -0.178 4.173 4.350 0.000 0.000 0.267 401 T C 0.861 175.660 174.700 0.165 0.000 1.036 401 T CA 0.771 62.952 62.100 0.135 0.000 1.148 401 T CB -0.470 68.469 68.868 0.119 0.000 0.863 401 T HN 0.125 nan 8.240 nan 0.000 0.436 402 F N 0.574 120.546 119.950 0.037 0.000 2.456 402 F HA 0.366 4.894 4.527 0.000 0.000 0.306 402 F C 1.486 177.308 175.800 0.036 0.000 1.278 402 F CA 0.231 58.256 58.000 0.042 0.000 1.264 402 F CB 0.092 39.010 39.000 -0.137 0.000 1.253 402 F HN 0.310 nan 8.300 nan 0.000 0.554 403 A N 1.152 123.987 122.820 0.025 0.000 1.470 403 A HA -0.451 3.869 4.320 0.000 0.000 0.224 403 A C 1.836 179.397 177.584 -0.039 0.000 0.453 403 A CA 1.857 53.930 52.037 0.060 0.000 1.102 403 A CB -1.894 17.214 19.000 0.180 0.000 1.462 403 A HN 0.858 nan 8.150 nan 0.000 0.719 404 R N 1.435 122.001 120.500 0.109 0.000 2.139 404 R HA -0.084 4.256 4.340 0.000 0.000 0.243 404 R C 1.790 178.177 176.300 0.144 0.000 1.145 404 R CA 2.912 59.170 56.100 0.265 0.000 0.976 404 R CB -0.418 30.018 30.300 0.226 0.000 0.866 404 R HN 1.246 nan 8.270 nan 0.000 0.449 405 S N -2.014 113.604 115.700 -0.136 0.000 2.730 405 S HA 0.183 4.653 4.470 0.000 0.000 0.244 405 S C -0.102 174.055 174.600 -0.737 0.000 1.022 405 S CA -0.710 57.285 58.200 -0.341 0.000 1.014 405 S CB 0.109 63.066 63.200 -0.405 0.000 0.963 405 S HN 0.350 nan 8.310 nan 0.000 0.540 406 H N 1.919 120.740 119.070 -0.415 0.000 2.674 406 H HA 0.310 4.866 4.556 0.000 0.000 0.235 406 H C -2.237 172.956 175.328 -0.224 0.000 1.330 406 H CA -1.071 54.714 56.048 -0.438 0.000 1.052 406 H CB 0.932 30.034 29.762 -1.101 0.000 1.954 406 H HN 0.373 nan 8.280 nan 0.000 0.566 407 P HA 0.080 nan 4.420 nan 0.000 0.241 407 P C 0.506 177.629 177.300 -0.295 0.000 1.191 407 P CA 0.390 63.251 63.100 -0.397 0.000 0.771 407 P CB 0.735 32.024 31.700 -0.684 0.000 0.929 408 A N 0.234 122.960 122.820 -0.158 0.000 2.337 408 A HA 0.739 5.060 4.320 0.000 0.000 0.331 408 A C 0.110 177.641 177.584 -0.087 0.000 1.137 408 A CA -0.607 51.322 52.037 -0.180 0.000 0.807 408 A CB 0.935 19.770 19.000 -0.274 0.000 1.250 408 A HN -0.170 nan 8.150 nan 0.000 0.468 409 M N 0.769 120.263 119.600 -0.178 0.000 2.528 409 M HA 0.257 4.737 4.480 0.000 0.000 0.318 409 M C 0.381 176.614 176.300 -0.112 0.000 1.195 409 M CA -0.299 54.898 55.300 -0.170 0.000 1.000 409 M CB 0.903 33.282 32.600 -0.369 0.000 1.615 409 M HN 0.925 nan 8.290 nan 0.000 0.469 410 Y N 1.834 122.062 120.300 -0.120 0.000 2.269 410 Y HA 0.125 4.675 4.550 0.001 0.000 0.294 410 Y C 0.291 176.120 175.900 -0.120 0.000 1.120 410 Y CA 0.966 59.021 58.100 -0.075 0.000 1.159 410 Y CB 0.270 38.759 38.460 0.048 0.000 1.024 410 Y HN 0.659 nan 8.280 nan 0.000 0.532 411 N N 3.368 121.956 118.700 -0.187 0.000 2.458 411 N HA 0.160 4.901 4.740 0.000 0.000 0.270 411 N C -2.689 172.622 175.510 -0.331 0.000 1.102 411 N CA -1.543 51.361 53.050 -0.244 0.000 0.967 411 N CB 0.666 39.099 38.487 -0.091 0.000 1.078 411 N HN 0.135 nan 8.380 nan 0.000 0.471 412 P HA 0.042 nan 4.420 nan 0.000 0.279 412 P C -0.722 176.310 177.300 -0.445 0.000 1.252 412 P CA -0.437 62.362 63.100 -0.502 0.000 0.811 412 P CB 1.282 32.590 31.700 -0.654 0.000 1.035 413 V N 3.103 122.775 119.914 -0.404 0.000 2.364 413 V HA 0.357 4.478 4.120 0.000 0.000 0.272 413 V C -0.672 175.330 176.094 -0.153 0.000 1.036 413 V CA -0.480 61.694 62.300 -0.210 0.000 0.880 413 V CB -1.018 30.698 31.823 -0.178 0.000 0.991 413 V HN 0.226 nan 8.190 nan 0.000 0.460 414 F N 8.122 128.100 119.950 0.046 0.000 2.378 414 F HA 0.590 5.118 4.527 0.000 0.000 0.319 414 F C -1.625 174.257 175.800 0.138 0.000 1.155 414 F CA -1.798 56.251 58.000 0.082 0.000 1.157 414 F CB 1.021 40.017 39.000 -0.007 0.000 1.252 414 F HN 0.427 nan 8.300 nan 0.000 0.550 415 P HA 0.230 nan 4.420 nan 0.000 0.286 415 P C -0.441 176.750 177.300 -0.182 0.000 1.261 415 P CA -0.270 62.600 63.100 -0.383 0.000 0.821 415 P CB 0.963 32.266 31.700 -0.660 0.000 1.013 416 I N 2.671 123.108 120.570 -0.222 0.000 3.045 416 I HA -0.240 3.930 4.170 0.000 0.000 0.306 416 I C 0.819 176.861 176.117 -0.126 0.000 1.232 416 I CA 1.164 62.383 61.300 -0.136 0.000 1.415 416 I CB -1.248 36.663 38.000 -0.150 0.000 1.364 416 I HN 0.627 nan 8.210 nan 0.000 0.538 417 N N 3.700 122.347 118.700 -0.089 0.000 2.994 417 N HA -0.206 4.534 4.740 0.000 0.000 0.221 417 N C -0.055 175.404 175.510 -0.085 0.000 0.900 417 N CA 0.559 53.559 53.050 -0.084 0.000 1.008 417 N CB -0.830 37.606 38.487 -0.083 0.000 1.053 417 N HN 0.808 nan 8.380 nan 0.000 0.580 418 N N -0.505 118.151 118.700 -0.074 0.000 2.725 418 N HA -0.209 4.531 4.740 0.000 0.000 0.249 418 N C -0.488 174.993 175.510 -0.048 0.000 1.103 418 N CA 1.483 54.503 53.050 -0.050 0.000 0.707 418 N CB -0.705 37.697 38.487 -0.143 0.000 1.043 418 N HN 0.580 nan 8.380 nan 0.000 0.553 419 R N -0.325 120.130 120.500 -0.075 0.000 2.680 419 R HA 0.396 4.736 4.340 0.000 0.000 0.269 419 R C -2.654 173.576 176.300 -0.117 0.000 1.026 419 R CA -1.214 54.839 56.100 -0.079 0.000 0.889 419 R CB 2.673 32.931 30.300 -0.070 0.000 1.241 419 R HN -0.140 nan 8.270 nan 0.000 0.463 420 P HA 0.159 nan 4.420 nan 0.000 0.282 420 P C 0.479 177.722 177.300 -0.094 0.000 1.249 420 P CA -0.493 62.525 63.100 -0.137 0.000 0.806 420 P CB 0.955 32.552 31.700 -0.171 0.000 0.984 421 I N 0.747 121.272 120.570 -0.074 0.000 2.179 421 I HA -0.042 4.128 4.170 0.000 0.000 0.242 421 I C 1.506 177.620 176.117 -0.004 0.000 1.088 421 I CA 1.826 63.108 61.300 -0.030 0.000 1.357 421 I CB -0.547 37.459 38.000 0.010 0.000 1.051 421 I HN 0.452 nan 8.210 nan 0.000 0.409 422 M N -0.274 119.334 119.600 0.014 0.000 2.619 422 M HA 0.495 4.975 4.480 0.000 0.000 0.297 422 M C -1.772 174.531 176.300 0.004 0.000 1.229 422 M CA -0.522 54.803 55.300 0.041 0.000 0.860 422 M CB 3.243 35.904 32.600 0.103 0.000 1.741 422 M HN -0.255 nan 8.290 nan 0.000 0.462 423 I N 2.449 123.024 120.570 0.009 0.000 2.752 423 I HA 0.532 4.703 4.170 0.000 0.000 0.295 423 I C -1.199 174.901 176.117 -0.027 0.000 1.219 423 I CA -0.737 60.513 61.300 -0.083 0.000 1.030 423 I CB 2.309 40.258 38.000 -0.086 0.000 1.259 423 I HN 0.650 nan 8.210 nan 0.000 0.423 424 K N 3.176 123.504 120.400 -0.121 0.000 2.581 424 K HA 0.478 4.798 4.320 0.000 0.000 0.249 424 K C 0.161 176.679 176.600 -0.137 0.000 0.966 424 K CA -0.212 56.005 56.287 -0.118 0.000 0.811 424 K CB 2.572 34.968 32.500 -0.173 0.000 1.223 424 K HN 0.860 nan 8.250 nan 0.000 0.438 425 T N -3.002 111.513 114.554 -0.065 0.000 3.105 425 T HA -0.030 4.321 4.350 0.000 0.000 0.257 425 T C 0.929 175.611 174.700 -0.031 0.000 0.949 425 T CA 0.236 62.327 62.100 -0.015 0.000 0.959 425 T CB -0.081 68.815 68.868 0.047 0.000 1.205 425 T HN 0.365 nan 8.240 nan 0.000 0.496 426 D N 2.320 122.701 120.400 -0.032 0.000 2.178 426 D HA 0.010 4.650 4.640 0.000 0.000 0.202 426 D C 1.009 177.267 176.300 -0.070 0.000 0.974 426 D CA 0.270 54.256 54.000 -0.023 0.000 0.841 426 D CB -1.178 39.619 40.800 -0.005 0.000 0.953 426 D HN 0.374 nan 8.370 nan 0.000 0.478 427 V N 2.333 122.153 119.914 -0.156 0.000 2.928 427 V HA -0.118 4.002 4.120 0.000 0.000 0.307 427 V C 0.962 176.850 176.094 -0.344 0.000 1.105 427 V CA 0.816 62.914 62.300 -0.337 0.000 1.223 427 V CB 0.392 31.782 31.823 -0.722 0.000 0.930 427 V HN 0.408 nan 8.190 nan 0.000 0.499 428 N N 2.918 121.458 118.700 -0.267 0.000 2.320 428 N HA 0.247 4.987 4.740 0.000 0.000 0.237 428 N C -0.557 174.946 175.510 -0.012 0.000 1.129 428 N CA -0.409 52.587 53.050 -0.090 0.000 0.854 428 N CB 0.124 38.632 38.487 0.035 0.000 1.083 428 N HN 0.656 nan 8.380 nan 0.000 0.504 429 Y N -2.760 117.566 120.300 0.044 0.000 2.974 429 Y HA 0.661 5.211 4.550 0.000 0.000 0.310 429 Y C -1.287 174.630 175.900 0.029 0.000 1.551 429 Y CA -1.441 56.693 58.100 0.055 0.000 1.084 429 Y CB 0.908 39.423 38.460 0.092 0.000 1.446 429 Y HN -0.097 nan 8.280 nan 0.000 0.472 430 Q N 0.364 120.365 119.800 0.335 0.000 2.353 430 Q HA 0.449 4.789 4.340 0.000 0.000 0.275 430 Q C -1.674 174.559 176.000 0.388 0.000 1.029 430 Q CA -0.763 55.135 55.803 0.158 0.000 0.848 430 Q CB 2.967 31.744 28.738 0.064 0.000 1.390 430 Q HN 0.634 nan 8.270 nan 0.000 0.401 431 F N 0.535 120.607 119.950 0.203 0.000 2.545 431 F HA 0.048 4.575 4.527 0.000 0.000 0.348 431 F C 1.610 177.473 175.800 0.105 0.000 1.163 431 F CA 0.747 58.837 58.000 0.150 0.000 1.331 431 F CB 0.745 39.817 39.000 0.121 0.000 1.138 431 F HN 0.741 nan 8.300 nan 0.000 0.602 432 T N -2.758 111.957 114.554 0.269 0.000 3.029 432 T HA 0.175 4.525 4.350 0.000 0.000 0.256 432 T C 0.035 174.795 174.700 0.099 0.000 0.914 432 T CA -0.155 62.035 62.100 0.151 0.000 0.880 432 T CB 0.621 69.555 68.868 0.111 0.000 1.246 432 T HN 0.499 nan 8.240 nan 0.000 0.523 433 Q N 0.069 119.924 119.800 0.091 0.000 2.534 433 Q HA 0.701 5.041 4.340 0.000 0.000 0.290 433 Q C -1.710 174.307 176.000 0.028 0.000 0.991 433 Q CA -0.670 55.166 55.803 0.055 0.000 0.783 433 Q CB 3.173 31.932 28.738 0.034 0.000 1.470 433 Q HN 0.503 nan 8.270 nan 0.000 0.406 434 I N 0.150 120.739 120.570 0.032 0.000 2.908 434 I HA 0.697 4.867 4.170 0.000 0.000 0.300 434 I C -1.634 174.438 176.117 -0.075 0.000 1.385 434 I CA -0.882 60.402 61.300 -0.027 0.000 1.004 434 I CB 2.233 40.227 38.000 -0.011 0.000 1.309 434 I HN 0.497 nan 8.210 nan 0.000 0.449 435 V N 3.951 123.680 119.914 -0.309 0.000 3.204 435 V HA 0.855 4.975 4.120 0.000 0.000 0.298 435 V C -1.446 174.166 176.094 -0.804 0.000 1.328 435 V CA -0.711 61.064 62.300 -0.876 0.000 1.035 435 V CB 1.168 32.715 31.823 -0.460 0.000 1.095 435 V HN 0.842 nan 8.190 nan 0.000 0.442 436 V N -0.213 118.978 119.914 -1.205 0.000 2.971 436 V HA 0.895 5.016 4.120 0.000 0.000 0.309 436 V C -1.852 174.057 176.094 -0.308 0.000 1.130 436 V CA -0.107 61.844 62.300 -0.580 0.000 0.964 436 V CB 1.999 33.379 31.823 -0.739 0.000 1.029 436 V HN 1.197 nan 8.190 nan 0.000 0.427 437 D N 2.656 123.021 120.400 -0.057 0.000 2.342 437 D HA 0.556 5.196 4.640 0.000 0.000 0.243 437 D C -0.549 175.778 176.300 0.045 0.000 1.019 437 D CA -0.478 53.546 54.000 0.041 0.000 0.864 437 D CB 2.287 43.170 40.800 0.139 0.000 1.315 437 D HN 0.792 nan 8.370 nan 0.000 0.468 438 R N 2.944 123.484 120.500 0.067 0.000 2.280 438 R HA 0.456 4.796 4.340 0.000 0.000 0.326 438 R C -1.496 174.844 176.300 0.068 0.000 1.080 438 R CA -0.602 55.541 56.100 0.071 0.000 1.002 438 R CB 0.474 30.822 30.300 0.080 0.000 1.136 438 R HN 0.164 nan 8.270 nan 0.000 0.509 439 V N 4.577 124.536 119.914 0.075 0.000 2.364 439 V HA 0.293 4.413 4.120 0.000 0.000 0.272 439 V C -0.889 175.255 176.094 0.084 0.000 1.036 439 V CA -0.683 61.652 62.300 0.059 0.000 0.880 439 V CB 1.116 32.956 31.823 0.028 0.000 0.991 439 V HN 0.783 nan 8.190 nan 0.000 0.460 440 D N 6.417 126.850 120.400 0.055 0.000 2.371 440 D HA 0.566 5.206 4.640 0.000 0.000 0.256 440 D C 0.368 176.701 176.300 0.054 0.000 1.193 440 D CA 0.796 54.833 54.000 0.061 0.000 0.881 440 D CB 1.502 42.323 40.800 0.035 0.000 1.143 440 D HN 0.870 nan 8.370 nan 0.000 0.473 441 A N 2.372 125.254 122.820 0.103 0.000 2.858 441 A HA 0.452 4.772 4.320 0.000 0.000 0.232 441 A C 0.875 178.497 177.584 0.065 0.000 1.258 441 A CA -0.477 51.598 52.037 0.062 0.000 0.909 441 A CB 0.681 19.713 19.000 0.054 0.000 1.491 441 A HN 0.380 nan 8.150 nan 0.000 0.472 442 E N -0.131 120.095 120.200 0.043 0.000 2.250 442 E HA -0.034 4.316 4.350 0.000 0.000 0.192 442 E C 0.743 177.384 176.600 0.068 0.000 0.986 442 E CA 1.350 57.773 56.400 0.037 0.000 0.849 442 E CB -0.273 29.432 29.700 0.008 0.000 0.797 442 E HN 0.650 nan 8.360 nan 0.000 0.482 443 D N 0.050 120.531 120.400 0.133 0.000 2.162 443 D HA 0.171 4.812 4.640 0.000 0.000 0.205 443 D C 1.062 177.435 176.300 0.122 0.000 0.964 443 D CA 1.322 55.416 54.000 0.156 0.000 0.847 443 D CB 0.383 41.344 40.800 0.270 0.000 0.988 443 D HN 0.210 nan 8.370 nan 0.000 0.480 444 G N -1.051 107.860 108.800 0.185 0.000 2.325 444 G HA2 0.180 4.140 3.960 0.000 0.000 0.295 444 G HA3 0.180 4.140 3.960 0.000 0.000 0.295 444 G C -1.616 173.311 174.900 0.045 0.000 1.274 444 G CA -0.937 44.174 45.100 0.019 0.000 0.857 444 G HN -0.040 nan 8.290 nan 0.000 0.499 445 Q N -0.530 119.222 119.800 -0.080 0.000 2.293 445 Q HA 0.576 4.917 4.340 0.000 0.000 0.251 445 Q C -1.505 174.402 176.000 -0.155 0.000 0.930 445 Q CA 0.017 55.815 55.803 -0.009 0.000 0.893 445 Q CB 1.447 30.177 28.738 -0.012 0.000 1.215 445 Q HN 0.455 nan 8.270 nan 0.000 0.425 446 Y N 0.446 120.742 120.300 -0.008 0.000 2.442 446 Y HA 0.222 4.772 4.550 0.000 0.000 0.344 446 Y C -0.606 175.284 175.900 -0.016 0.000 0.976 446 Y CA -1.098 56.993 58.100 -0.014 0.000 1.040 446 Y CB 1.736 40.176 38.460 -0.033 0.000 1.228 446 Y HN 0.499 nan 8.280 nan 0.000 0.451 447 D N 3.249 123.718 120.400 0.116 0.000 2.359 447 D HA 0.311 4.951 4.640 0.000 0.000 0.230 447 D C -0.744 175.547 176.300 -0.016 0.000 1.118 447 D CA -0.080 53.949 54.000 0.047 0.000 0.844 447 D CB 1.954 42.797 40.800 0.073 0.000 1.059 447 D HN 0.155 nan 8.370 nan 0.000 0.493 448 V N 3.657 123.527 119.914 -0.073 0.000 2.394 448 V HA 0.290 4.410 4.120 0.000 0.000 0.282 448 V C 0.547 176.442 176.094 -0.332 0.000 1.031 448 V CA -0.561 61.609 62.300 -0.216 0.000 0.881 448 V CB 1.366 33.037 31.823 -0.254 0.000 0.982 448 V HN 0.392 nan 8.190 nan 0.000 0.451 449 M N 5.577 124.935 119.600 -0.403 0.000 2.088 449 M HA 0.490 4.970 4.480 0.000 0.000 0.346 449 M C -1.244 174.769 176.300 -0.477 0.000 1.111 449 M CA -0.033 55.037 55.300 -0.384 0.000 1.017 449 M CB 0.898 33.330 32.600 -0.280 0.000 1.568 449 M HN 0.442 nan 8.290 nan 0.000 0.445 450 F N 4.477 124.277 119.950 -0.250 0.000 2.313 450 F HA 0.459 4.986 4.527 0.000 0.000 0.369 450 F C 0.091 175.761 175.800 -0.217 0.000 1.109 450 F CA -0.409 57.471 58.000 -0.200 0.000 1.132 450 F CB 0.348 39.245 39.000 -0.172 0.000 1.291 450 F HN 0.418 nan 8.300 nan 0.000 0.496 451 I N 2.973 123.456 120.570 -0.144 0.000 2.331 451 I HA 0.394 4.564 4.170 0.000 0.000 0.292 451 I C 0.912 176.944 176.117 -0.142 0.000 0.998 451 I CA -0.477 60.680 61.300 -0.237 0.000 1.267 451 I CB 1.054 38.699 38.000 -0.592 0.000 1.386 451 I HN 0.619 nan 8.210 nan 0.000 0.476 452 G N 3.947 112.713 108.800 -0.057 0.000 2.562 452 G HA2 0.587 4.547 3.960 0.000 0.000 0.275 452 G HA3 0.587 4.547 3.960 0.000 0.000 0.275 452 G C -0.540 174.402 174.900 0.071 0.000 1.196 452 G CA -0.095 45.017 45.100 0.020 0.000 0.908 452 G HN 0.529 nan 8.290 nan 0.000 0.524 453 T N -0.446 114.165 114.554 0.095 0.000 2.896 453 T HA 0.308 4.658 4.350 0.000 0.000 0.297 453 T C 0.026 174.802 174.700 0.127 0.000 1.108 453 T CA -0.460 61.728 62.100 0.146 0.000 1.004 453 T CB 1.784 70.663 68.868 0.018 0.000 1.159 453 T HN 0.628 nan 8.240 nan 0.000 0.499 454 D N 0.798 121.294 120.400 0.161 0.000 2.352 454 D HA 0.051 4.691 4.640 0.000 0.000 0.236 454 D C 0.581 176.933 176.300 0.086 0.000 1.148 454 D CA 0.094 54.160 54.000 0.110 0.000 0.844 454 D CB 0.247 41.118 40.800 0.118 0.000 0.933 454 D HN 0.194 nan 8.370 nan 0.000 0.507 455 V N 0.030 119.989 119.914 0.075 0.000 3.047 455 V HA 0.368 4.489 4.120 0.000 0.000 0.374 455 V C 0.493 176.617 176.094 0.050 0.000 1.399 455 V CA 0.281 62.613 62.300 0.053 0.000 1.251 455 V CB 0.017 31.885 31.823 0.074 0.000 1.228 455 V HN 0.432 nan 8.190 nan 0.000 0.589 456 G N 1.743 110.595 108.800 0.086 0.000 2.349 456 G HA2 -0.134 3.826 3.960 0.000 0.000 0.223 456 G HA3 -0.134 3.826 3.960 0.000 0.000 0.223 456 G C -0.079 174.917 174.900 0.160 0.000 0.736 456 G CA 0.957 46.203 45.100 0.244 0.000 1.073 456 G HN 0.863 nan 8.290 nan 0.000 0.308 457 T N -0.182 114.436 114.554 0.107 0.000 3.033 457 T HA 0.442 4.792 4.350 0.000 0.000 0.362 457 T C -0.659 174.035 174.700 -0.009 0.000 1.723 457 T CA -0.121 61.980 62.100 0.003 0.000 1.110 457 T CB 1.917 70.713 68.868 -0.120 0.000 1.515 457 T HN 1.133 nan 8.240 nan 0.000 0.484 458 V N 3.744 123.645 119.914 -0.021 0.000 2.638 458 V HA 0.612 4.732 4.120 0.000 0.000 0.306 458 V C -0.740 175.334 176.094 -0.032 0.000 1.052 458 V CA -0.834 61.461 62.300 -0.008 0.000 0.885 458 V CB 1.829 33.676 31.823 0.041 0.000 0.999 458 V HN 0.682 nan 8.190 nan 0.000 0.424 459 L N 4.054 125.229 121.223 -0.080 0.000 2.296 459 L HA 0.615 4.955 4.340 0.000 0.000 0.286 459 L C -0.135 176.628 176.870 -0.178 0.000 1.023 459 L CA -0.584 54.187 54.840 -0.114 0.000 0.812 459 L CB 1.663 43.635 42.059 -0.146 0.000 1.223 459 L HN 0.549 nan 8.230 nan 0.000 0.421 460 K N 2.884 123.165 120.400 -0.197 0.000 2.211 460 K HA 0.657 4.977 4.320 0.000 0.000 0.275 460 K C -1.329 175.075 176.600 -0.326 0.000 1.024 460 K CA -0.452 55.577 56.287 -0.430 0.000 0.887 460 K CB 1.460 33.751 32.500 -0.349 0.000 1.084 460 K HN 0.400 nan 8.250 nan 0.000 0.463 461 V N 4.182 123.864 119.914 -0.387 0.000 2.789 461 V HA 0.420 4.541 4.120 0.000 0.000 0.311 461 V C -0.732 175.246 176.094 -0.192 0.000 1.073 461 V CA -0.999 61.167 62.300 -0.224 0.000 0.921 461 V CB 2.006 33.732 31.823 -0.162 0.000 1.009 461 V HN 0.507 nan 8.190 nan 0.000 0.426 462 V N 2.729 122.582 119.914 -0.102 0.000 2.715 462 V HA 0.802 4.922 4.120 0.000 0.000 0.310 462 V C 0.166 176.269 176.094 0.014 0.000 1.054 462 V CA -0.339 61.940 62.300 -0.034 0.000 0.928 462 V CB 2.143 33.954 31.823 -0.021 0.000 1.007 462 V HN 1.067 nan 8.190 nan 0.000 0.437 463 S N 2.228 117.962 115.700 0.057 0.000 2.806 463 S HA 0.934 5.405 4.470 0.000 0.000 0.315 463 S C -0.580 174.057 174.600 0.061 0.000 1.127 463 S CA -0.658 57.573 58.200 0.051 0.000 0.918 463 S CB 2.090 65.318 63.200 0.046 0.000 1.240 463 S HN 1.049 nan 8.310 nan 0.000 0.552 477 L N 1.856 123.069 121.223 -0.016 0.000 2.027 477 L HA 0.009 4.349 4.340 0.000 0.000 0.206 477 L C 0.506 177.392 176.870 0.027 0.000 1.074 477 L CA 1.353 56.221 54.840 0.047 0.000 0.745 477 L CB -0.075 42.022 42.059 0.063 0.000 0.898 477 L HN 0.619 nan 8.230 nan 0.000 0.433 478 E N -0.741 119.454 120.200 -0.009 0.000 2.363 478 E HA 0.355 4.705 4.350 0.000 0.000 0.281 478 E C -1.113 175.470 176.600 -0.029 0.000 0.953 478 E CA -0.678 55.709 56.400 -0.021 0.000 0.778 478 E CB 1.806 31.514 29.700 0.013 0.000 1.220 478 E HN 0.023 nan 8.360 nan 0.000 0.431 479 E N 3.624 123.806 120.200 -0.030 0.000 2.149 479 E HA 0.314 4.664 4.350 0.000 0.000 0.255 479 E C -1.214 175.368 176.600 -0.030 0.000 0.888 479 E CA -0.562 55.818 56.400 -0.033 0.000 0.742 479 E CB 0.950 30.635 29.700 -0.025 0.000 1.164 479 E HN 0.499 nan 8.360 nan 0.000 0.422 480 M N 3.139 122.724 119.600 -0.024 0.000 2.072 480 M HA 0.280 4.760 4.480 0.000 0.000 0.331 480 M C -0.258 176.038 176.300 -0.006 0.000 1.004 480 M CA -0.654 54.635 55.300 -0.017 0.000 0.952 480 M CB 1.776 34.366 32.600 -0.016 0.000 1.511 480 M HN 0.265 nan 8.290 nan 0.000 0.422 481 T N 1.986 116.552 114.554 0.019 0.000 2.926 481 T HA 0.226 4.576 4.350 0.000 0.000 0.307 481 T C 0.881 175.630 174.700 0.081 0.000 1.059 481 T CA -0.172 61.965 62.100 0.062 0.000 1.122 481 T CB 0.839 69.769 68.868 0.103 0.000 0.972 481 T HN 0.566 nan 8.240 nan 0.000 0.545 482 V N 1.944 121.875 119.914 0.029 0.000 3.199 482 V HA 0.392 4.513 4.120 0.000 0.000 0.331 482 V C -0.687 175.069 176.094 -0.564 0.000 1.446 482 V CA -0.346 61.862 62.300 -0.154 0.000 1.120 482 V CB -0.576 31.026 31.823 -0.367 0.000 1.051 482 V HN 0.770 nan 8.190 nan 0.000 0.495 483 F N -0.377 119.482 119.950 -0.151 0.000 2.596 483 F HA 0.508 5.035 4.527 0.000 0.000 0.311 483 F C 1.343 176.732 175.800 -0.685 0.000 1.116 483 F CA -1.001 56.719 58.000 -0.467 0.000 0.957 483 F CB 1.911 40.783 39.000 -0.214 0.000 1.250 483 F HN -0.267 nan 8.300 nan 0.000 0.444 484 R N 0.474 120.485 120.500 -0.816 0.000 2.112 484 R HA -0.170 4.171 4.340 0.000 0.000 0.242 484 R C -0.133 176.077 176.300 -0.149 0.000 1.137 484 R CA 1.775 57.577 56.100 -0.498 0.000 0.944 484 R CB -0.408 29.712 30.300 -0.300 0.000 0.857 484 R HN 0.619 nan 8.270 nan 0.000 0.435 485 E N 0.541 120.683 120.200 -0.096 0.000 2.235 485 E HA 0.363 4.713 4.350 0.000 0.000 0.265 485 E C -2.687 173.898 176.600 -0.027 0.000 0.940 485 E CA -3.332 53.042 56.400 -0.043 0.000 0.819 485 E CB 0.340 30.010 29.700 -0.049 0.000 1.206 485 E HN -0.167 nan 8.360 nan 0.000 0.409 486 P HA 0.242 nan 4.420 nan 0.000 0.276 486 P C -0.853 176.408 177.300 -0.065 0.000 1.230 486 P CA -0.055 63.040 63.100 -0.009 0.000 0.776 486 P CB 0.986 32.694 31.700 0.013 0.000 0.888 487 T N -1.081 113.409 114.554 -0.107 0.000 2.648 487 T HA 0.430 4.780 4.350 0.000 0.000 0.304 487 T C -0.779 173.857 174.700 -0.108 0.000 1.312 487 T CA -0.728 61.282 62.100 -0.150 0.000 1.023 487 T CB 0.608 69.296 68.868 -0.299 0.000 1.612 487 T HN 0.080 nan 8.240 nan 0.000 0.487 488 T N 1.482 115.982 114.554 -0.091 0.000 2.749 488 T HA 0.545 4.895 4.350 0.000 0.000 0.287 488 T C 0.140 174.825 174.700 -0.025 0.000 0.970 488 T CA -0.481 61.602 62.100 -0.028 0.000 0.980 488 T CB 0.015 68.879 68.868 -0.005 0.000 0.924 488 T HN 0.441 nan 8.240 nan 0.000 0.456 489 I N 3.443 124.034 120.570 0.035 0.000 2.517 489 I HA 0.080 4.251 4.170 0.000 0.000 0.285 489 I C 1.278 177.421 176.117 0.044 0.000 1.106 489 I CA 0.110 61.462 61.300 0.088 0.000 1.402 489 I CB 1.032 39.117 38.000 0.141 0.000 1.399 489 I HN 0.751 nan 8.210 nan 0.000 0.535 490 S N 3.905 119.625 115.700 0.033 0.000 2.632 490 S HA 0.533 5.003 4.470 0.000 0.000 0.237 490 S C 0.239 174.778 174.600 -0.102 0.000 1.037 490 S CA -0.260 57.926 58.200 -0.023 0.000 1.009 490 S CB 0.745 63.920 63.200 -0.043 0.000 0.974 490 S HN 0.662 nan 8.310 nan 0.000 0.544 491 A N 1.298 123.980 122.820 -0.230 0.000 2.486 491 A HA 0.841 5.161 4.320 0.000 0.000 0.300 491 A C -1.096 176.246 177.584 -0.403 0.000 1.048 491 A CA -0.578 51.120 52.037 -0.564 0.000 0.696 491 A CB 1.693 19.727 19.000 -1.609 0.000 1.278 491 A HN 0.465 nan 8.150 nan 0.000 0.405 492 M N 2.157 121.639 119.600 -0.196 0.000 2.234 492 M HA 0.432 4.912 4.480 0.000 0.000 0.267 492 M C -1.834 174.555 176.300 0.149 0.000 1.022 492 M CA -0.148 55.167 55.300 0.024 0.000 0.993 492 M CB 1.576 34.190 32.600 0.022 0.000 1.836 492 M HN 0.719 nan 8.290 nan 0.000 0.479 493 E N 3.323 123.691 120.200 0.280 0.000 2.299 493 E HA 0.591 4.941 4.350 0.000 0.000 0.265 493 E C -1.735 175.001 176.600 0.227 0.000 0.911 493 E CA -0.699 55.875 56.400 0.289 0.000 0.789 493 E CB 3.119 33.020 29.700 0.336 0.000 1.246 493 E HN 0.655 nan 8.360 nan 0.000 0.427 494 L N 1.358 122.687 121.223 0.176 0.000 2.409 494 L HA 0.406 4.746 4.340 0.000 0.000 0.272 494 L C -1.044 175.902 176.870 0.126 0.000 0.980 494 L CA -0.263 54.626 54.840 0.082 0.000 0.826 494 L CB 1.766 43.812 42.059 -0.021 0.000 1.268 494 L HN 0.443 nan 8.230 nan 0.000 0.407 495 S N 2.198 117.982 115.700 0.141 0.000 2.520 495 S HA 0.350 4.820 4.470 0.000 0.000 0.324 495 S C 1.185 175.829 174.600 0.074 0.000 1.069 495 S CA 0.034 58.311 58.200 0.128 0.000 1.121 495 S CB 0.647 63.968 63.200 0.202 0.000 0.971 495 S HN 0.799 nan 8.310 nan 0.000 0.463 496 T N 2.948 117.540 114.554 0.062 0.000 2.857 496 T HA 0.049 4.400 4.350 0.000 0.000 0.266 496 T C 1.350 176.076 174.700 0.044 0.000 1.048 496 T CA 0.675 62.803 62.100 0.047 0.000 1.139 496 T CB -0.286 68.613 68.868 0.052 0.000 0.874 496 T HN 0.418 nan 8.240 nan 0.000 0.455 497 K N 1.173 121.601 120.400 0.047 0.000 2.616 497 K HA 0.145 4.465 4.320 0.000 0.000 0.192 497 K C 1.650 178.274 176.600 0.041 0.000 1.031 497 K CA 0.538 56.849 56.287 0.040 0.000 1.004 497 K CB 0.007 32.530 32.500 0.037 0.000 0.810 497 K HN 0.469 nan 8.250 nan 0.000 0.497 498 Q N -0.907 118.923 119.800 0.049 0.000 2.040 498 Q HA 0.097 4.437 4.340 0.000 0.000 0.212 498 Q C -0.610 175.410 176.000 0.034 0.000 0.766 498 Q CA -0.056 55.776 55.803 0.048 0.000 0.967 498 Q CB 0.914 29.701 28.738 0.081 0.000 1.202 498 Q HN 0.129 nan 8.270 nan 0.000 0.446 499 Q N 1.361 121.183 119.800 0.035 0.000 2.423 499 Q HA -0.186 4.154 4.340 0.000 0.000 0.332 499 Q C -0.461 175.518 176.000 -0.036 0.000 1.355 499 Q CA 1.152 56.974 55.803 0.031 0.000 0.947 499 Q CB -1.154 27.647 28.738 0.105 0.000 1.189 499 Q HN 0.410 nan 8.270 nan 0.000 0.418 500 Q N -0.271 119.474 119.800 -0.091 0.000 2.495 500 Q HA 0.678 5.018 4.340 0.000 0.000 0.287 500 Q C -0.387 175.404 176.000 -0.348 0.000 1.078 500 Q CA -0.777 54.868 55.803 -0.264 0.000 0.793 500 Q CB 2.474 31.009 28.738 -0.338 0.000 1.459 500 Q HN 0.373 nan 8.270 nan 0.000 0.422 501 L N 1.585 122.487 121.223 -0.536 0.000 2.385 501 L HA 0.544 4.885 4.340 0.000 0.000 0.273 501 L C -1.669 174.887 176.870 -0.522 0.000 0.990 501 L CA -0.797 53.789 54.840 -0.423 0.000 0.821 501 L CB 1.300 43.079 42.059 -0.467 0.000 1.279 501 L HN 0.582 nan 8.230 nan 0.000 0.412 502 Y N 4.698 124.976 120.300 -0.036 0.000 2.364 502 Y HA 0.540 5.091 4.550 0.000 0.000 0.340 502 Y C -0.298 175.722 175.900 0.199 0.000 0.975 502 Y CA -0.891 57.234 58.100 0.041 0.000 1.089 502 Y CB 1.696 40.170 38.460 0.024 0.000 1.192 502 Y HN 0.313 nan 8.280 nan 0.000 0.454 503 I N 2.184 122.933 120.570 0.299 0.000 2.474 503 I HA 0.635 4.805 4.170 0.000 0.000 0.294 503 I C 0.541 176.932 176.117 0.456 0.000 1.005 503 I CA -0.580 60.889 61.300 0.282 0.000 1.113 503 I CB 1.835 39.928 38.000 0.156 0.000 1.289 503 I HN 0.752 nan 8.210 nan 0.000 0.436 504 G N 3.098 112.021 108.800 0.204 0.000 2.434 504 G HA2 0.798 4.758 3.960 0.000 0.000 0.330 504 G HA3 0.798 4.758 3.960 0.000 0.000 0.330 504 G C -0.892 174.160 174.900 0.253 0.000 1.155 504 G CA -0.159 45.103 45.100 0.270 0.000 0.917 504 G HN 0.798 nan 8.290 nan 0.000 0.493 505 S N -1.795 114.075 115.700 0.284 0.000 2.656 505 S HA 0.390 4.861 4.470 0.000 0.000 0.265 505 S C 0.812 175.510 174.600 0.163 0.000 1.110 505 S CA 0.356 58.645 58.200 0.147 0.000 0.821 505 S CB 0.802 63.831 63.200 -0.285 0.000 1.099 505 S HN 1.190 nan 8.310 nan 0.000 0.471 506 T N -1.253 113.383 114.554 0.137 0.000 3.023 506 T HA 0.238 4.588 4.350 0.000 0.000 0.266 506 T C 1.969 176.767 174.700 0.163 0.000 1.093 506 T CA 1.049 63.203 62.100 0.091 0.000 1.129 506 T CB -0.720 68.207 68.868 0.097 0.000 0.899 506 T HN 1.153 nan 8.240 nan 0.000 0.491 507 A N 1.684 124.504 122.820 0.000 0.000 1.898 507 A HA 0.551 4.871 4.320 0.000 0.000 0.216 507 A C 1.491 179.051 177.584 -0.041 0.000 1.181 507 A CA 1.092 53.094 52.037 -0.057 0.000 0.620 507 A CB -0.860 17.985 19.000 -0.257 0.000 0.819 507 A HN 1.071 nan 8.150 nan 0.000 0.442 508 G N -3.276 105.511 108.800 -0.022 0.000 2.343 508 G HA2 0.400 4.360 3.960 0.000 0.000 0.289 508 G HA3 0.400 4.360 3.960 0.000 0.000 0.289 508 G C -1.146 173.799 174.900 0.074 0.000 1.295 508 G CA -0.196 44.722 45.100 -0.304 0.000 0.869 508 G HN 0.585 nan 8.290 nan 0.000 0.522 509 V N 0.066 119.970 119.914 -0.017 0.000 2.837 509 V HA 0.831 4.951 4.120 0.000 0.000 0.310 509 V C 0.668 176.753 176.094 -0.015 0.000 1.059 509 V CA 0.142 62.445 62.300 0.004 0.000 1.004 509 V CB 1.366 32.888 31.823 -0.503 0.000 1.045 509 V HN 1.945 nan 8.190 nan 0.000 0.465 510 A N 2.644 125.434 122.820 -0.051 0.000 2.408 510 A HA 0.660 4.981 4.320 0.000 0.000 0.295 510 A C -0.790 176.684 177.584 -0.184 0.000 1.040 510 A CA -0.548 51.372 52.037 -0.195 0.000 0.707 510 A CB 1.495 20.194 19.000 -0.503 0.000 1.235 510 A HN 0.790 nan 8.150 nan 0.000 0.418 511 Q N 1.526 121.200 119.800 -0.210 0.000 2.214 511 Q HA 0.846 5.186 4.340 0.000 0.000 0.251 511 Q C -1.310 174.502 176.000 -0.314 0.000 0.936 511 Q CA -0.611 54.986 55.803 -0.344 0.000 0.894 511 Q CB 1.547 30.121 28.738 -0.273 0.000 1.252 511 Q HN 0.893 nan 8.270 nan 0.000 0.448 512 L N 3.309 124.297 121.223 -0.392 0.000 2.591 512 L HA 0.590 4.930 4.340 0.000 0.000 0.257 512 L C -2.838 173.848 176.870 -0.307 0.000 0.935 512 L CA -1.890 52.777 54.840 -0.288 0.000 0.873 512 L CB 2.689 44.608 42.059 -0.233 0.000 1.397 512 L HN 0.568 nan 8.230 nan 0.000 0.414 513 P HA 0.320 nan 4.420 nan 0.000 0.284 513 P C 0.538 177.727 177.300 -0.184 0.000 1.253 513 P CA -0.441 62.510 63.100 -0.248 0.000 0.800 513 P CB 0.949 32.473 31.700 -0.293 0.000 0.961 514 L N 1.745 122.906 121.223 -0.105 0.000 2.265 514 L HA -0.157 4.184 4.340 0.000 0.000 0.215 514 L C 1.712 178.770 176.870 0.314 0.000 1.117 514 L CA 1.330 56.209 54.840 0.066 0.000 0.782 514 L CB -0.944 41.183 42.059 0.113 0.000 0.914 514 L HN 0.642 nan 8.230 nan 0.000 0.441 515 H N -2.636 116.455 119.070 0.035 0.000 2.286 515 H HA 0.240 4.796 4.556 0.000 0.000 0.163 515 H C 0.188 175.536 175.328 0.033 0.000 1.015 515 H CA -0.613 55.458 56.048 0.038 0.000 1.107 515 H CB 0.299 30.054 29.762 -0.011 0.000 1.050 515 H HN -0.142 nan 8.280 nan 0.000 0.360 516 R N 0.650 120.990 120.500 -0.267 0.000 3.076 516 R HA -0.114 4.226 4.340 0.000 0.000 0.261 516 R C 0.598 176.933 176.300 0.058 0.000 0.930 516 R CA 0.666 56.694 56.100 -0.119 0.000 0.649 516 R CB -2.684 27.550 30.300 -0.110 0.000 1.350 516 R HN 0.628 nan 8.270 nan 0.000 0.453 517 C N -0.576 118.776 119.300 0.085 0.000 2.466 517 C HA -0.057 4.403 4.460 0.000 0.000 0.283 517 C C 1.962 177.011 174.990 0.098 0.000 1.472 517 C CA 0.335 59.389 59.018 0.060 0.000 1.765 517 C CB -0.316 27.422 27.740 -0.004 0.000 1.724 517 C HN 0.533 nan 8.230 nan 0.000 0.560 518 D N 1.813 122.255 120.400 0.070 0.000 2.084 518 D HA -0.086 4.554 4.640 0.000 0.000 0.196 518 D C 2.016 178.359 176.300 0.073 0.000 0.985 518 D CA 1.049 55.080 54.000 0.051 0.000 0.826 518 D CB -0.315 40.493 40.800 0.014 0.000 0.978 518 D HN 0.265 nan 8.370 nan 0.000 0.456 519 I N 0.296 120.911 120.570 0.076 0.000 2.399 519 I HA -0.229 3.941 4.170 0.000 0.000 0.254 519 I C 1.090 177.238 176.117 0.051 0.000 1.146 519 I CA 0.638 61.964 61.300 0.044 0.000 1.412 519 I CB -1.386 36.624 38.000 0.018 0.000 1.076 519 I HN -0.014 nan 8.210 nan 0.000 0.432 520 Y N 0.000 120.289 120.300 -0.019 0.000 2.660 520 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 520 Y CA 0.000 58.089 58.100 -0.018 0.000 1.940 520 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 520 Y HN 0.000 nan 8.280 nan 0.000 0.758