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 1v5c_1_A DATA FIRST_RESID 49 DATA SEQUENCE AKEMKPFPQQ VNYAGVIKPN HVTQESLNAS VRSYYDNWKK KYLKNDLSSL DATA SEQUENCE PGGYYVKGEI TGDADGFKPL GTSEGQGYGM IITVLMAGYD SNAQKIYDGL DATA SEQUENCE FKTARTFKSS QNPNLMGWVV ADSKKAQGHF DSATDGDLDI AYSLLLAHKQ DATA SEQUENCE WGSNGTVNYL KEAQDMITKG IKASNVTNNN QLNLGDWDSK SSLDTRPSDW DATA SEQUENCE MMSHLRAFYE FTGDKTWLTV INNLYDVYTQ FSNKYSPNTG LISDFVVKNP DATA SEQUENCE PQPAPKDFLD ESEYTNAYYY NASRVPLRIV MDYAMYGEKR SKVISDKVSS DATA SEQUENCE WIQNKTNGNP SKIVDGYQLN GSNIGSYPTA VFVSPFIAAS ITSSNNQKWV DATA SEQUENCE NSGWDWMKNK RERYFSDSYN LLTMLFITGN WWKPVP 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 49 A HA 0.000 nan 4.320 nan 0.000 0.244 49 A C 0.000 177.690 177.584 0.177 0.000 1.274 49 A CA 0.000 52.108 52.037 0.118 0.000 0.836 49 A CB 0.000 19.029 19.000 0.049 0.000 0.831 50 K N 0.140 120.619 120.400 0.132 0.000 3.161 50 K HA -0.145 4.171 4.320 -0.007 0.000 0.270 50 K C -0.504 176.189 176.600 0.154 0.000 1.115 50 K CA 1.348 57.709 56.287 0.123 0.000 0.789 50 K CB -1.004 31.567 32.500 0.120 0.000 1.256 50 K HN 0.806 nan 8.250 nan 0.000 0.492 51 E N 0.576 120.836 120.200 0.100 0.000 2.316 51 E HA 0.110 4.456 4.350 -0.007 0.000 0.275 51 E C 1.037 177.557 176.600 -0.134 0.000 1.029 51 E CA 0.108 56.484 56.400 -0.041 0.000 0.871 51 E CB 0.667 30.340 29.700 -0.045 0.000 1.022 51 E HN 0.305 nan 8.360 nan 0.000 0.418 52 M N 1.955 121.410 119.600 -0.242 0.000 2.465 52 M HA 0.101 4.577 4.480 -0.007 0.000 0.249 52 M C 0.177 176.236 176.300 -0.402 0.000 1.130 52 M CA 0.531 55.672 55.300 -0.265 0.000 1.067 52 M CB 0.585 33.034 32.600 -0.253 0.000 1.394 52 M HN 0.033 nan 8.290 nan 0.000 0.483 53 K N 0.993 121.078 120.400 -0.526 0.000 3.253 53 K HA 0.341 4.657 4.320 -0.007 0.000 0.174 53 K C -2.711 173.611 176.600 -0.464 0.000 1.071 53 K CA -1.318 54.516 56.287 -0.755 0.000 0.836 53 K CB 0.714 32.228 32.500 -1.644 0.000 0.922 53 K HN 0.031 nan 8.250 nan 0.000 0.565 54 P HA -0.034 nan 4.420 nan 0.000 0.269 54 P C -0.042 177.248 177.300 -0.017 0.000 1.209 54 P CA -0.310 62.741 63.100 -0.081 0.000 0.776 54 P CB 0.497 32.170 31.700 -0.045 0.000 0.876 55 F N 5.172 125.105 119.950 -0.028 0.000 2.484 55 F HA 0.318 4.842 4.527 -0.005 0.000 0.360 55 F C -1.867 173.926 175.800 -0.012 0.000 1.101 55 F CA -1.626 56.371 58.000 -0.005 0.000 1.251 55 F CB 0.455 39.463 39.000 0.012 0.000 1.132 55 F HN 0.220 nan 8.300 nan 0.000 0.570 56 P HA 0.177 nan 4.420 nan 0.000 0.303 56 P C -0.871 176.139 177.300 -0.483 0.000 1.350 56 P CA -0.475 61.932 63.100 -1.156 0.000 0.880 56 P CB 1.929 32.814 31.700 -1.358 0.000 1.018 57 Q N 1.562 121.179 119.800 -0.304 0.000 2.378 57 Q HA -0.072 4.264 4.340 -0.007 0.000 0.205 57 Q C 0.775 176.652 176.000 -0.204 0.000 0.954 57 Q CA 0.588 56.269 55.803 -0.203 0.000 0.901 57 Q CB -0.257 28.426 28.738 -0.092 0.000 0.981 57 Q HN 0.640 nan 8.270 nan 0.000 0.483 58 Q N 0.076 119.734 119.800 -0.236 0.000 2.386 58 Q HA -0.161 4.175 4.340 -0.007 0.000 0.361 58 Q C 0.037 175.899 176.000 -0.230 0.000 1.325 58 Q CA 0.345 56.008 55.803 -0.232 0.000 1.097 58 Q CB -2.436 26.156 28.738 -0.242 0.000 1.303 58 Q HN 0.169 nan 8.270 nan 0.000 0.377 59 V N -1.595 118.164 119.914 -0.259 0.000 3.185 59 V HA 0.371 4.487 4.120 -0.007 0.000 0.305 59 V C 0.309 176.147 176.094 -0.426 0.000 1.090 59 V CA -0.505 61.575 62.300 -0.366 0.000 1.107 59 V CB 1.562 33.067 31.823 -0.530 0.000 1.061 59 V HN 0.502 nan 8.190 nan 0.000 0.480 60 N N 2.024 120.489 118.700 -0.391 0.000 2.696 60 N HA 0.356 5.092 4.740 -0.007 0.000 0.246 60 N C -1.325 174.035 175.510 -0.252 0.000 1.057 60 N CA -0.187 52.693 53.050 -0.284 0.000 0.867 60 N CB 1.031 39.411 38.487 -0.177 0.000 1.141 60 N HN 0.764 nan 8.380 nan 0.000 0.517 61 Y N 1.059 121.287 120.300 -0.119 0.000 2.411 61 Y HA 0.191 4.737 4.550 -0.007 0.000 0.333 61 Y C 1.287 177.122 175.900 -0.108 0.000 1.186 61 Y CA -0.578 57.452 58.100 -0.117 0.000 1.381 61 Y CB 0.457 38.844 38.460 -0.122 0.000 1.273 61 Y HN 0.409 nan 8.280 nan 0.000 0.546 62 A N 2.135 124.990 122.820 0.058 0.000 2.511 62 A HA 0.414 4.731 4.320 -0.007 0.000 0.242 62 A C 1.419 178.993 177.584 -0.017 0.000 1.069 62 A CA 0.431 52.464 52.037 -0.006 0.000 0.763 62 A CB -0.850 18.129 19.000 -0.036 0.000 1.001 62 A HN 1.542 nan 8.150 nan 0.000 0.498 63 G N 0.103 108.930 108.800 0.044 0.000 2.162 63 G HA2 -0.035 3.921 3.960 -0.007 0.000 0.260 63 G HA3 -0.035 3.921 3.960 -0.007 0.000 0.260 63 G C 0.399 175.424 174.900 0.209 0.000 0.976 63 G CA 0.929 46.118 45.100 0.148 0.000 0.655 63 G HN 2.388 nan 8.290 nan 0.000 0.533 64 V N -1.171 118.820 119.914 0.128 0.000 2.769 64 V HA 0.899 5.015 4.120 -0.007 0.000 0.312 64 V C 0.356 176.471 176.094 0.035 0.000 1.061 64 V CA -1.128 61.243 62.300 0.118 0.000 0.931 64 V CB 2.026 33.924 31.823 0.126 0.000 1.010 64 V HN 0.985 nan 8.190 nan 0.000 0.433 65 I N 0.621 121.201 120.570 0.018 0.000 2.707 65 I HA 0.743 4.909 4.170 -0.007 0.000 0.309 65 I C -0.269 175.803 176.117 -0.075 0.000 1.001 65 I CA -0.851 60.433 61.300 -0.028 0.000 1.129 65 I CB 1.864 39.855 38.000 -0.014 0.000 1.308 65 I HN 0.652 nan 8.210 nan 0.000 0.466 66 K N 2.918 123.245 120.400 -0.122 0.000 2.306 66 K HA 0.572 4.888 4.320 -0.007 0.000 0.236 66 K C -2.682 173.793 176.600 -0.209 0.000 1.013 66 K CA -1.777 54.391 56.287 -0.199 0.000 0.857 66 K CB 1.408 33.760 32.500 -0.247 0.000 1.214 66 K HN 0.358 nan 8.250 nan 0.000 0.449 67 P HA -0.002 nan 4.420 nan 0.000 0.267 67 P C -0.500 176.662 177.300 -0.229 0.000 1.205 67 P CA 0.149 63.079 63.100 -0.284 0.000 0.765 67 P CB 0.342 31.712 31.700 -0.549 0.000 0.828 68 N N 1.273 119.888 118.700 -0.143 0.000 2.197 68 N HA 0.005 4.741 4.740 -0.007 0.000 0.228 68 N C 0.210 175.805 175.510 0.142 0.000 1.212 68 N CA 0.232 53.254 53.050 -0.047 0.000 0.883 68 N CB -0.359 38.106 38.487 -0.037 0.000 1.107 68 N HN 0.290 nan 8.380 nan 0.000 0.519 69 H N 0.163 119.227 119.070 -0.011 0.000 2.505 69 H HA 0.368 4.920 4.556 -0.007 0.000 0.289 69 H C 0.133 175.481 175.328 0.033 0.000 1.052 69 H CA -0.389 55.671 56.048 0.020 0.000 1.156 69 H CB 0.223 30.012 29.762 0.045 0.000 1.507 69 H HN 0.250 nan 8.280 nan 0.000 0.548 70 V N -2.670 117.317 119.914 0.122 0.000 3.114 70 V HA 0.578 4.694 4.120 -0.007 0.000 0.308 70 V C 0.479 176.584 176.094 0.018 0.000 1.168 70 V CA -0.950 61.401 62.300 0.085 0.000 1.015 70 V CB 1.818 33.728 31.823 0.145 0.000 1.050 70 V HN 0.197 nan 8.190 nan 0.000 0.433 71 T N -0.720 113.842 114.554 0.014 0.000 2.788 71 T HA 0.311 4.657 4.350 -0.007 0.000 0.287 71 T C 0.835 175.505 174.700 -0.050 0.000 1.007 71 T CA 0.744 62.832 62.100 -0.019 0.000 1.005 71 T CB 1.256 70.119 68.868 -0.008 0.000 1.012 71 T HN 0.980 nan 8.240 nan 0.000 0.530 72 Q N 0.377 120.131 119.800 -0.076 0.000 2.124 72 Q HA -0.116 4.220 4.340 -0.007 0.000 0.202 72 Q C 1.896 177.850 176.000 -0.077 0.000 0.977 72 Q CA 1.902 57.640 55.803 -0.109 0.000 0.850 72 Q CB -0.521 28.145 28.738 -0.120 0.000 0.901 72 Q HN 0.860 nan 8.270 nan 0.000 0.429 73 E N -0.587 119.586 120.200 -0.045 0.000 2.110 73 E HA -0.128 4.218 4.350 -0.007 0.000 0.193 73 E C 1.937 178.551 176.600 0.024 0.000 0.988 73 E CA 1.284 57.673 56.400 -0.017 0.000 0.804 73 E CB -0.522 29.174 29.700 -0.006 0.000 0.745 73 E HN 0.293 nan 8.360 nan 0.000 0.458 74 S N -0.225 115.498 115.700 0.038 0.000 2.383 74 S HA -0.049 4.417 4.470 -0.007 0.000 0.227 74 S C 1.793 176.487 174.600 0.156 0.000 1.026 74 S CA 0.599 58.857 58.200 0.097 0.000 0.981 74 S CB -0.166 63.099 63.200 0.108 0.000 0.818 74 S HN 0.174 nan 8.310 nan 0.000 0.472 75 L N 1.526 122.791 121.223 0.071 0.000 1.994 75 L HA -0.120 4.216 4.340 -0.007 0.000 0.208 75 L C 2.410 179.371 176.870 0.151 0.000 1.071 75 L CA 1.348 56.218 54.840 0.049 0.000 0.745 75 L CB -0.818 41.093 42.059 -0.246 0.000 0.892 75 L HN 0.315 nan 8.230 nan 0.000 0.431 76 N N 0.387 119.128 118.700 0.069 0.000 2.166 76 N HA -0.151 4.585 4.740 -0.007 0.000 0.186 76 N C 1.833 177.471 175.510 0.214 0.000 1.019 76 N CA 1.527 54.655 53.050 0.130 0.000 0.856 76 N CB -0.367 38.096 38.487 -0.040 0.000 0.993 76 N HN 0.323 nan 8.380 nan 0.000 0.426 77 A N 0.477 123.386 122.820 0.147 0.000 1.898 77 A HA -0.046 4.270 4.320 -0.007 0.000 0.216 77 A C 2.469 180.144 177.584 0.152 0.000 1.181 77 A CA 1.531 53.642 52.037 0.124 0.000 0.620 77 A CB -0.639 18.423 19.000 0.105 0.000 0.819 77 A HN 0.247 nan 8.150 nan 0.000 0.442 78 S N -0.467 115.366 115.700 0.222 0.000 2.382 78 S HA -0.115 4.351 4.470 -0.007 0.000 0.228 78 S C 1.866 176.612 174.600 0.243 0.000 1.027 78 S CA 1.415 59.755 58.200 0.233 0.000 0.991 78 S CB -0.347 63.057 63.200 0.340 0.000 0.823 78 S HN 0.349 nan 8.310 nan 0.000 0.469 79 V N 1.815 121.895 119.914 0.277 0.000 2.323 79 V HA -0.114 4.002 4.120 -0.007 0.000 0.244 79 V C 2.456 178.618 176.094 0.113 0.000 1.041 79 V CA 1.469 63.909 62.300 0.233 0.000 1.025 79 V CB -0.546 31.456 31.823 0.298 0.000 0.656 79 V HN 0.365 nan 8.190 nan 0.000 0.451 80 R N -0.006 120.479 120.500 -0.024 0.000 2.083 80 R HA -0.189 4.147 4.340 -0.007 0.000 0.237 80 R C 2.685 179.026 176.300 0.069 0.000 1.137 80 R CA 1.838 57.772 56.100 -0.276 0.000 0.951 80 R CB -0.692 29.281 30.300 -0.545 0.000 0.851 80 R HN 0.503 nan 8.270 nan 0.000 0.434 81 S N -0.065 115.704 115.700 0.114 0.000 2.368 81 S HA -0.202 4.265 4.470 -0.007 0.000 0.225 81 S C 1.846 176.545 174.600 0.166 0.000 1.030 81 S CA 1.087 59.373 58.200 0.144 0.000 0.999 81 S CB -0.301 62.968 63.200 0.116 0.000 0.844 81 S HN 0.415 nan 8.310 nan 0.000 0.459 82 Y N 0.479 120.843 120.300 0.107 0.000 2.224 82 Y HA -0.131 4.415 4.550 -0.007 0.000 0.289 82 Y C 2.165 178.196 175.900 0.218 0.000 1.146 82 Y CA 1.985 60.160 58.100 0.125 0.000 1.182 82 Y CB -0.687 37.824 38.460 0.084 0.000 0.983 82 Y HN 0.503 nan 8.280 nan 0.000 0.524 83 Y N 1.179 121.634 120.300 0.257 0.000 2.114 83 Y HA -0.265 4.281 4.550 -0.006 0.000 0.284 83 Y C 2.153 178.235 175.900 0.303 0.000 1.143 83 Y CA 2.132 60.389 58.100 0.262 0.000 1.135 83 Y CB -0.758 37.776 38.460 0.124 0.000 0.980 83 Y HN 0.134 nan 8.280 nan 0.000 0.499 84 D N 0.009 120.457 120.400 0.080 0.000 2.133 84 D HA -0.220 4.416 4.640 -0.007 0.000 0.195 84 D C 1.802 178.053 176.300 -0.083 0.000 0.997 84 D CA 1.459 55.432 54.000 -0.046 0.000 0.840 84 D CB -0.403 40.459 40.800 0.103 0.000 0.947 84 D HN 0.468 nan 8.370 nan 0.000 0.452 85 N N -0.259 118.413 118.700 -0.048 0.000 2.142 85 N HA -0.135 4.601 4.740 -0.007 0.000 0.186 85 N C 1.738 177.201 175.510 -0.078 0.000 1.023 85 N CA 0.583 53.570 53.050 -0.106 0.000 0.852 85 N CB -0.270 38.109 38.487 -0.180 0.000 0.998 85 N HN 0.345 nan 8.380 nan 0.000 0.424 86 W N 2.741 123.950 121.300 -0.153 0.000 2.354 86 W HA -0.121 4.536 4.660 -0.006 0.000 0.315 86 W C 2.509 179.056 176.519 0.046 0.000 1.206 86 W CA 1.582 58.973 57.345 0.077 0.000 1.290 86 W CB -0.261 29.303 29.460 0.174 0.000 1.152 86 W HN -0.067 nan 8.180 nan 0.000 0.489 87 K N 0.872 121.263 120.400 -0.015 0.000 2.009 87 K HA -0.290 4.026 4.320 -0.007 0.000 0.210 87 K C 2.370 178.779 176.600 -0.318 0.000 1.049 87 K CA 1.920 58.048 56.287 -0.266 0.000 0.929 87 K CB -0.609 31.679 32.500 -0.353 0.000 0.714 87 K HN -0.066 nan 8.250 nan 0.000 0.440 88 K N 1.569 121.817 120.400 -0.253 0.000 2.063 88 K HA -0.215 4.101 4.320 -0.007 0.000 0.208 88 K C 1.940 178.348 176.600 -0.320 0.000 1.048 88 K CA 1.885 58.032 56.287 -0.233 0.000 0.928 88 K CB -0.098 32.295 32.500 -0.178 0.000 0.713 88 K HN 0.205 nan 8.250 nan 0.000 0.442 89 K N -1.237 118.887 120.400 -0.460 0.000 2.166 89 K HA -0.062 4.254 4.320 -0.007 0.000 0.201 89 K C 1.497 177.595 176.600 -0.837 0.000 1.052 89 K CA 0.754 56.632 56.287 -0.682 0.000 0.969 89 K CB 0.120 32.068 32.500 -0.920 0.000 0.761 89 K HN 0.081 nan 8.250 nan 0.000 0.459 90 Y N -0.062 119.931 120.300 -0.511 0.000 2.535 90 Y HA 0.186 4.732 4.550 -0.007 0.000 0.266 90 Y C 0.236 175.804 175.900 -0.553 0.000 1.088 90 Y CA -0.725 57.046 58.100 -0.548 0.000 1.285 90 Y CB 0.282 38.292 38.460 -0.750 0.000 1.166 90 Y HN -0.053 nan 8.280 nan 0.000 0.525 91 L N 2.576 123.517 121.223 -0.470 0.000 2.361 91 L HA 0.283 4.619 4.340 -0.007 0.000 0.278 91 L C -0.586 176.113 176.870 -0.285 0.000 1.113 91 L CA -0.031 54.638 54.840 -0.285 0.000 0.849 91 L CB 0.056 42.043 42.059 -0.121 0.000 1.155 91 L HN -0.114 nan 8.230 nan 0.000 0.452 92 K N 3.990 124.122 120.400 -0.447 0.000 2.385 92 K HA 0.499 4.815 4.320 -0.007 0.000 0.248 92 K C -0.745 175.484 176.600 -0.618 0.000 0.955 92 K CA -0.539 55.372 56.287 -0.627 0.000 0.816 92 K CB 1.952 33.783 32.500 -1.115 0.000 1.250 92 K HN 0.690 nan 8.250 nan 0.000 0.434 93 N N 0.585 118.977 118.700 -0.512 0.000 2.620 93 N HA -0.007 4.729 4.740 -0.007 0.000 0.277 93 N C -1.054 174.304 175.510 -0.254 0.000 1.726 93 N CA -0.408 52.302 53.050 -0.567 0.000 0.840 93 N CB 0.166 37.887 38.487 -1.277 0.000 1.379 93 N HN 0.488 nan 8.380 nan 0.000 0.506 94 D N 0.304 120.662 120.400 -0.070 0.000 2.891 94 D HA 0.164 4.801 4.640 -0.007 0.000 0.312 94 D C -0.413 175.928 176.300 0.069 0.000 1.354 94 D CA -0.297 53.699 54.000 -0.007 0.000 0.838 94 D CB -0.124 40.669 40.800 -0.011 0.000 1.117 94 D HN 0.254 nan 8.370 nan 0.000 0.473 95 L N 0.998 122.272 121.223 0.084 0.000 2.268 95 L HA 0.205 4.541 4.340 -0.007 0.000 0.289 95 L C 1.361 178.255 176.870 0.040 0.000 1.064 95 L CA -0.420 54.462 54.840 0.070 0.000 0.824 95 L CB 1.354 43.473 42.059 0.100 0.000 1.202 95 L HN -0.056 nan 8.230 nan 0.000 0.433 96 S N 0.591 116.306 115.700 0.025 0.000 2.400 96 S HA -0.158 4.308 4.470 -0.007 0.000 0.232 96 S C 1.892 176.502 174.600 0.016 0.000 1.025 96 S CA 1.705 59.914 58.200 0.015 0.000 0.993 96 S CB 0.004 63.210 63.200 0.009 0.000 0.808 96 S HN 0.864 nan 8.310 nan 0.000 0.478 97 S N -0.096 115.620 115.700 0.026 0.000 2.562 97 S HA 0.208 4.674 4.470 -0.007 0.000 0.221 97 S C 0.226 174.831 174.600 0.008 0.000 0.975 97 S CA -0.102 58.106 58.200 0.013 0.000 0.918 97 S CB -0.027 63.183 63.200 0.017 0.000 0.772 97 S HN 0.262 nan 8.310 nan 0.000 0.531 98 L N 2.529 123.777 121.223 0.041 0.000 2.490 98 L HA 0.474 4.810 4.340 -0.007 0.000 0.261 98 L C -2.843 174.058 176.870 0.052 0.000 1.232 98 L CA -1.886 52.983 54.840 0.049 0.000 0.892 98 L CB 1.604 43.732 42.059 0.115 0.000 1.085 98 L HN -0.110 nan 8.230 nan 0.000 0.491 99 P HA 0.285 nan 4.420 nan 0.000 0.268 99 P C 0.810 178.136 177.300 0.044 0.000 1.204 99 P CA 1.080 64.194 63.100 0.022 0.000 0.768 99 P CB 1.180 32.888 31.700 0.014 0.000 0.842 100 G N 1.712 110.537 108.800 0.040 0.000 2.179 100 G HA2 -0.161 3.795 3.960 -0.007 0.000 0.260 100 G HA3 -0.161 3.795 3.960 -0.007 0.000 0.260 100 G C 0.461 175.473 174.900 0.187 0.000 0.977 100 G CA -0.109 45.057 45.100 0.109 0.000 0.641 100 G HN 0.919 nan 8.290 nan 0.000 0.533 101 G N -0.486 108.390 108.800 0.126 0.000 2.332 101 G HA2 0.615 4.571 3.960 -0.007 0.000 0.310 101 G HA3 0.615 4.571 3.960 -0.007 0.000 0.310 101 G C -0.655 174.354 174.900 0.183 0.000 1.123 101 G CA -0.598 44.627 45.100 0.209 0.000 0.873 101 G HN 0.211 nan 8.290 nan 0.000 0.460 102 Y N 0.418 120.798 120.300 0.134 0.000 2.567 102 Y HA 0.673 5.220 4.550 -0.006 0.000 0.333 102 Y C 0.135 176.144 175.900 0.181 0.000 1.106 102 Y CA -0.555 57.605 58.100 0.100 0.000 1.157 102 Y CB 2.251 40.746 38.460 0.058 0.000 1.277 102 Y HN 0.751 nan 8.280 nan 0.000 0.490 103 Y N -2.826 117.567 120.300 0.154 0.000 2.750 103 Y HA 0.741 5.287 4.550 -0.007 0.000 0.335 103 Y C -2.267 173.680 175.900 0.077 0.000 1.252 103 Y CA -1.732 56.404 58.100 0.061 0.000 1.064 103 Y CB 0.429 38.843 38.460 -0.077 0.000 1.321 103 Y HN 0.226 nan 8.280 nan 0.000 0.451 104 V N 2.349 122.389 119.914 0.209 0.000 2.384 104 V HA 0.328 4.444 4.120 -0.007 0.000 0.287 104 V C -0.168 176.008 176.094 0.137 0.000 1.020 104 V CA -1.082 61.295 62.300 0.129 0.000 0.850 104 V CB 1.277 33.305 31.823 0.341 0.000 0.987 104 V HN 0.718 nan 8.190 nan 0.000 0.436 105 K N 3.808 124.238 120.400 0.050 0.000 2.395 105 K HA 0.307 4.623 4.320 -0.007 0.000 0.283 105 K C 0.606 177.175 176.600 -0.052 0.000 1.068 105 K CA 0.185 56.534 56.287 0.104 0.000 1.039 105 K CB 0.227 32.773 32.500 0.077 0.000 0.924 105 K HN 0.906 nan 8.250 nan 0.000 0.468 106 G N 3.411 112.054 108.800 -0.262 0.000 2.532 106 G HA2 0.166 4.122 3.960 -0.007 0.000 0.291 106 G HA3 0.166 4.122 3.960 -0.007 0.000 0.291 106 G C -0.795 174.002 174.900 -0.170 0.000 1.349 106 G CA -0.624 44.095 45.100 -0.635 0.000 1.038 106 G HN 0.689 nan 8.290 nan 0.000 0.518 107 E N -0.738 119.423 120.200 -0.065 0.000 2.349 107 E HA 0.144 4.490 4.350 -0.007 0.000 0.265 107 E C -0.016 176.594 176.600 0.017 0.000 1.064 107 E CA -0.275 56.164 56.400 0.064 0.000 0.886 107 E CB 1.779 31.561 29.700 0.138 0.000 1.036 107 E HN 0.227 nan 8.360 nan 0.000 0.413 108 I N 3.363 123.951 120.570 0.031 0.000 2.849 108 I HA -0.102 4.064 4.170 -0.007 0.000 0.288 108 I C 1.196 177.322 176.117 0.015 0.000 1.156 108 I CA 0.292 61.600 61.300 0.013 0.000 1.394 108 I CB -1.006 37.006 38.000 0.020 0.000 1.462 108 I HN 0.491 nan 8.210 nan 0.000 0.587 109 T N 2.617 117.174 114.554 0.005 0.000 2.833 109 T HA 0.547 4.893 4.350 -0.007 0.000 0.292 109 T C 0.695 175.411 174.700 0.026 0.000 1.031 109 T CA -0.460 61.655 62.100 0.025 0.000 0.937 109 T CB 1.376 70.269 68.868 0.043 0.000 1.256 109 T HN 0.491 nan 8.240 nan 0.000 0.551 110 G N -0.741 108.088 108.800 0.048 0.000 2.525 110 G HA2 0.386 4.342 3.960 -0.007 0.000 0.287 110 G HA3 0.386 4.342 3.960 -0.007 0.000 0.287 110 G C -0.558 174.373 174.900 0.051 0.000 1.350 110 G CA -0.638 44.489 45.100 0.045 0.000 1.039 110 G HN 0.854 nan 8.290 nan 0.000 0.513 111 D N -0.149 120.280 120.400 0.049 0.000 2.434 111 D HA 0.326 4.962 4.640 -0.007 0.000 0.252 111 D C 0.350 176.717 176.300 0.111 0.000 1.185 111 D CA 0.137 54.171 54.000 0.057 0.000 0.886 111 D CB 0.683 41.504 40.800 0.035 0.000 1.148 111 D HN 0.454 nan 8.370 nan 0.000 0.483 112 A N 4.241 127.147 122.820 0.143 0.000 3.000 112 A HA 0.343 4.659 4.320 -0.007 0.000 0.315 112 A C 0.480 178.323 177.584 0.433 0.000 1.434 112 A CA -0.380 51.812 52.037 0.259 0.000 1.108 112 A CB -0.271 18.764 19.000 0.059 0.000 1.171 112 A HN 0.713 nan 8.150 nan 0.000 0.524 113 D N 0.857 121.430 120.400 0.289 0.000 2.772 113 D HA -0.169 4.467 4.640 -0.007 0.000 0.233 113 D C 1.216 177.513 176.300 -0.006 0.000 1.143 113 D CA 2.446 56.567 54.000 0.201 0.000 0.700 113 D CB -1.098 39.901 40.800 0.331 0.000 1.076 113 D HN 1.766 nan 8.370 nan 0.000 0.430 114 G N -1.891 106.878 108.800 -0.051 0.000 2.299 114 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.237 114 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.237 114 G C 0.398 175.144 174.900 -0.255 0.000 1.027 114 G CA 0.061 45.024 45.100 -0.228 0.000 0.619 114 G HN 0.431 nan 8.290 nan 0.000 0.513 115 F N 1.358 121.329 119.950 0.034 0.000 2.406 115 F HA 0.569 5.092 4.527 -0.006 0.000 0.327 115 F C 0.984 176.767 175.800 -0.028 0.000 1.153 115 F CA 0.044 58.055 58.000 0.017 0.000 1.218 115 F CB 0.890 39.952 39.000 0.103 0.000 1.215 115 F HN 0.021 nan 8.300 nan 0.000 0.570 116 K N 3.432 123.921 120.400 0.148 0.000 2.292 116 K HA 0.371 4.687 4.320 -0.007 0.000 0.270 116 K C -2.732 173.828 176.600 -0.068 0.000 1.062 116 K CA -1.899 54.400 56.287 0.020 0.000 0.916 116 K CB 0.709 33.209 32.500 0.001 0.000 1.166 116 K HN 0.171 nan 8.250 nan 0.000 0.458 117 P HA 0.030 nan 4.420 nan 0.000 0.271 117 P C -0.146 177.011 177.300 -0.238 0.000 1.226 117 P CA -0.039 62.899 63.100 -0.270 0.000 0.765 117 P CB 0.766 32.297 31.700 -0.283 0.000 0.835 118 L N 1.544 122.565 121.223 -0.337 0.000 2.470 118 L HA 0.399 4.735 4.340 -0.007 0.000 0.219 118 L C 1.216 177.951 176.870 -0.226 0.000 1.071 118 L CA 0.402 55.068 54.840 -0.289 0.000 0.850 118 L CB -0.032 41.712 42.059 -0.525 0.000 1.040 118 L HN 0.525 nan 8.230 nan 0.000 0.475 119 G N -0.630 107.970 108.800 -0.333 0.000 2.600 119 G HA2 0.511 4.467 3.960 -0.007 0.000 0.293 119 G HA3 0.511 4.467 3.960 -0.007 0.000 0.293 119 G C -1.277 173.457 174.900 -0.276 0.000 1.408 119 G CA 0.089 45.053 45.100 -0.226 0.000 0.782 119 G HN -0.080 nan 8.290 nan 0.000 0.482 120 T N -3.149 111.316 114.554 -0.148 0.000 2.887 120 T HA 0.594 4.940 4.350 -0.007 0.000 0.292 120 T C 1.509 176.210 174.700 0.001 0.000 1.087 120 T CA 0.575 62.636 62.100 -0.066 0.000 1.009 120 T CB 1.375 70.325 68.868 0.135 0.000 1.203 120 T HN 1.347 nan 8.240 nan 0.000 0.518 121 S N -0.531 115.209 115.700 0.066 0.000 2.423 121 S HA -0.120 4.346 4.470 -0.007 0.000 0.231 121 S C 1.605 176.241 174.600 0.060 0.000 1.014 121 S CA 1.021 59.272 58.200 0.084 0.000 0.965 121 S CB -0.671 62.620 63.200 0.152 0.000 0.785 121 S HN 0.795 nan 8.310 nan 0.000 0.495 122 E N 1.631 121.860 120.200 0.049 0.000 2.106 122 E HA -0.068 4.278 4.350 -0.007 0.000 0.192 122 E C 2.142 178.508 176.600 -0.391 0.000 0.984 122 E CA 1.058 57.373 56.400 -0.141 0.000 0.806 122 E CB -0.662 29.019 29.700 -0.032 0.000 0.750 122 E HN 0.667 nan 8.360 nan 0.000 0.458 123 G N 0.502 109.303 108.800 0.002 0.000 2.403 123 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.216 123 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.216 123 G C 1.510 176.544 174.900 0.223 0.000 1.154 123 G CA 0.695 45.952 45.100 0.262 0.000 0.784 123 G HN 0.208 nan 8.290 nan 0.000 0.538 124 Q N 0.612 120.492 119.800 0.132 0.000 2.084 124 Q HA 0.032 4.369 4.340 -0.007 0.000 0.202 124 Q C 2.579 178.678 176.000 0.165 0.000 0.978 124 Q CA 2.007 57.904 55.803 0.156 0.000 0.844 124 Q CB -0.865 27.935 28.738 0.104 0.000 0.898 124 Q HN 0.325 nan 8.270 nan 0.000 0.426 125 G N -1.099 107.759 108.800 0.098 0.000 2.421 125 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.216 125 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.216 125 G C 0.877 175.927 174.900 0.250 0.000 1.171 125 G CA 0.947 46.138 45.100 0.150 0.000 0.775 125 G HN 0.355 nan 8.290 nan 0.000 0.543 126 Y N 1.330 121.772 120.300 0.238 0.000 2.128 126 Y HA -0.043 4.503 4.550 -0.007 0.000 0.284 126 Y C 3.050 179.024 175.900 0.123 0.000 1.154 126 Y CA 0.330 58.527 58.100 0.163 0.000 1.149 126 Y CB -1.275 37.307 38.460 0.203 0.000 0.976 126 Y HN 0.178 nan 8.280 nan 0.000 0.505 127 G N -0.561 108.511 108.800 0.453 0.000 2.442 127 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.219 127 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.219 127 G C 1.711 176.795 174.900 0.307 0.000 1.141 127 G CA 1.148 46.536 45.100 0.481 0.000 0.763 127 G HN 0.337 nan 8.290 nan 0.000 0.554 128 M N -0.214 119.535 119.600 0.249 0.000 2.175 128 M HA 0.136 4.612 4.480 -0.007 0.000 0.264 128 M C 2.494 178.939 176.300 0.242 0.000 1.063 128 M CA 0.989 56.434 55.300 0.242 0.000 1.119 128 M CB -0.213 32.480 32.600 0.155 0.000 1.377 128 M HN 0.182 nan 8.290 nan 0.000 0.415 129 I N 0.119 120.749 120.570 0.100 0.000 2.233 129 I HA -0.265 3.901 4.170 -0.007 0.000 0.243 129 I C 2.246 178.207 176.117 -0.260 0.000 1.093 129 I CA 1.228 62.450 61.300 -0.130 0.000 1.380 129 I CB -0.283 37.583 38.000 -0.225 0.000 1.067 129 I HN 0.225 nan 8.210 nan 0.000 0.413 130 I N 0.501 120.946 120.570 -0.209 0.000 2.163 130 I HA -0.329 3.837 4.170 -0.007 0.000 0.243 130 I C 2.565 178.577 176.117 -0.176 0.000 1.085 130 I CA 1.761 62.893 61.300 -0.279 0.000 1.347 130 I CB -0.633 37.123 38.000 -0.405 0.000 1.044 130 I HN 0.248 nan 8.210 nan 0.000 0.408 131 T N 0.128 114.705 114.554 0.038 0.000 2.684 131 T HA -0.203 4.143 4.350 -0.007 0.000 0.267 131 T C 1.949 176.698 174.700 0.083 0.000 1.036 131 T CA 1.628 63.821 62.100 0.155 0.000 1.148 131 T CB -0.427 68.645 68.868 0.340 0.000 0.863 131 T HN 0.256 nan 8.240 nan 0.000 0.436 132 V N 0.999 120.920 119.914 0.012 0.000 2.515 132 V HA -0.014 4.102 4.120 -0.007 0.000 0.250 132 V C 2.170 178.129 176.094 -0.225 0.000 1.058 132 V CA 1.365 63.532 62.300 -0.223 0.000 1.064 132 V CB -0.479 31.060 31.823 -0.473 0.000 0.675 132 V HN 0.485 nan 8.190 nan 0.000 0.461 133 L N -0.732 120.354 121.223 -0.228 0.000 2.156 133 L HA -0.075 4.261 4.340 -0.007 0.000 0.208 133 L C 2.341 179.199 176.870 -0.020 0.000 1.095 133 L CA 1.095 55.860 54.840 -0.125 0.000 0.770 133 L CB -0.455 41.434 42.059 -0.283 0.000 0.914 133 L HN 0.303 nan 8.230 nan 0.000 0.439 134 M N -0.173 119.297 119.600 -0.217 0.000 2.618 134 M HA 0.140 4.616 4.480 -0.007 0.000 0.240 134 M C 1.009 177.267 176.300 -0.070 0.000 1.123 134 M CA -0.069 55.019 55.300 -0.354 0.000 1.060 134 M CB -1.207 30.844 32.600 -0.914 0.000 1.535 134 M HN 0.072 nan 8.290 nan 0.000 0.507 135 A N 0.124 122.957 122.820 0.021 0.000 2.540 135 A HA 0.431 4.747 4.320 -0.007 0.000 0.239 135 A C 1.454 179.124 177.584 0.142 0.000 1.061 135 A CA 0.966 53.078 52.037 0.124 0.000 0.758 135 A CB -0.295 18.742 19.000 0.062 0.000 0.991 135 A HN 0.797 nan 8.150 nan 0.000 0.502 136 G N 0.127 109.030 108.800 0.171 0.000 2.313 136 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.215 136 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.215 136 G C 0.889 175.930 174.900 0.234 0.000 1.023 136 G CA 1.065 46.268 45.100 0.172 0.000 0.626 136 G HN 1.489 nan 8.290 nan 0.000 0.503 137 Y N 1.757 122.119 120.300 0.105 0.000 2.422 137 Y HA 0.449 4.995 4.550 -0.007 0.000 0.291 137 Y C 0.628 176.577 175.900 0.082 0.000 1.144 137 Y CA 0.931 59.083 58.100 0.087 0.000 1.208 137 Y CB 0.463 38.908 38.460 -0.025 0.000 1.195 137 Y HN 0.128 nan 8.280 nan 0.000 0.535 138 D N 0.780 121.145 120.400 -0.059 0.000 2.380 138 D HA 0.079 4.715 4.640 -0.007 0.000 0.230 138 D C 1.073 177.389 176.300 0.027 0.000 1.154 138 D CA 0.559 54.521 54.000 -0.063 0.000 0.859 138 D CB 1.403 42.296 40.800 0.155 0.000 1.045 138 D HN 0.431 nan 8.370 nan 0.000 0.495 139 S N 3.330 119.025 115.700 -0.009 0.000 2.442 139 S HA -0.129 4.337 4.470 -0.007 0.000 0.236 139 S C 1.044 175.671 174.600 0.046 0.000 1.007 139 S CA 0.512 58.731 58.200 0.031 0.000 0.965 139 S CB 0.024 63.229 63.200 0.008 0.000 0.773 139 S HN 0.433 nan 8.310 nan 0.000 0.504 140 N N 1.374 120.104 118.700 0.050 0.000 2.268 140 N HA 0.400 5.136 4.740 -0.007 0.000 0.204 140 N C 1.474 177.020 175.510 0.059 0.000 1.124 140 N CA 0.647 53.724 53.050 0.043 0.000 0.838 140 N CB 0.196 38.712 38.487 0.049 0.000 0.994 140 N HN 0.541 nan 8.380 nan 0.000 0.489 141 A N 1.205 124.100 122.820 0.126 0.000 1.873 141 A HA -0.265 4.051 4.320 -0.007 0.000 0.218 141 A C 2.162 179.839 177.584 0.154 0.000 1.193 141 A CA 1.601 53.768 52.037 0.218 0.000 0.629 141 A CB -0.597 18.608 19.000 0.341 0.000 0.826 141 A HN 0.366 nan 8.150 nan 0.000 0.447 142 Q N -0.501 119.241 119.800 -0.097 0.000 2.119 142 Q HA -0.202 4.134 4.340 -0.007 0.000 0.201 142 Q C 2.150 177.981 176.000 -0.282 0.000 0.972 142 Q CA 1.942 57.336 55.803 -0.682 0.000 0.847 142 Q CB -0.148 27.838 28.738 -1.253 0.000 0.903 142 Q HN 0.703 nan 8.270 nan 0.000 0.433 143 K N 0.227 120.531 120.400 -0.161 0.000 2.026 143 K HA -0.148 4.168 4.320 -0.007 0.000 0.208 143 K C 1.949 178.451 176.600 -0.164 0.000 1.048 143 K CA 1.443 57.672 56.287 -0.098 0.000 0.929 143 K CB -0.133 32.340 32.500 -0.044 0.000 0.713 143 K HN 0.273 nan 8.250 nan 0.000 0.439 144 I N 0.213 120.645 120.570 -0.230 0.000 2.179 144 I HA -0.286 3.880 4.170 -0.007 0.000 0.242 144 I C 2.329 178.266 176.117 -0.299 0.000 1.088 144 I CA 1.286 62.257 61.300 -0.548 0.000 1.357 144 I CB -0.391 37.450 38.000 -0.264 0.000 1.051 144 I HN 0.240 nan 8.210 nan 0.000 0.409 145 Y N 2.074 122.310 120.300 -0.106 0.000 2.128 145 Y HA -0.336 4.210 4.550 -0.006 0.000 0.284 145 Y C 2.196 178.150 175.900 0.090 0.000 1.154 145 Y CA 1.973 60.098 58.100 0.040 0.000 1.149 145 Y CB -0.268 38.273 38.460 0.135 0.000 0.976 145 Y HN 0.203 nan 8.280 nan 0.000 0.505 146 D N -0.578 119.930 120.400 0.180 0.000 2.218 146 D HA -0.124 4.512 4.640 -0.007 0.000 0.204 146 D C 2.285 178.682 176.300 0.161 0.000 0.976 146 D CA 1.361 55.495 54.000 0.222 0.000 0.853 146 D CB -0.751 40.152 40.800 0.170 0.000 0.939 146 D HN 0.553 nan 8.370 nan 0.000 0.481 147 G N 0.299 109.130 108.800 0.050 0.000 2.403 147 G HA2 -0.135 3.821 3.960 -0.007 0.000 0.216 147 G HA3 -0.135 3.821 3.960 -0.007 0.000 0.216 147 G C 1.742 176.769 174.900 0.212 0.000 1.154 147 G CA 0.078 45.292 45.100 0.190 0.000 0.784 147 G HN 0.246 nan 8.290 nan 0.000 0.538 148 L N -0.776 120.485 121.223 0.064 0.000 2.093 148 L HA 0.073 4.409 4.340 -0.007 0.000 0.208 148 L C 2.501 179.419 176.870 0.080 0.000 1.085 148 L CA 0.697 55.588 54.840 0.086 0.000 0.755 148 L CB -0.358 41.692 42.059 -0.016 0.000 0.904 148 L HN 0.207 nan 8.230 nan 0.000 0.435 149 F N 1.078 120.940 119.950 -0.145 0.000 2.186 149 F HA -0.210 4.314 4.527 -0.006 0.000 0.299 149 F C 2.556 178.383 175.800 0.045 0.000 1.090 149 F CA 1.540 59.498 58.000 -0.070 0.000 1.307 149 F CB -0.228 38.745 39.000 -0.045 0.000 1.019 149 F HN -0.079 nan 8.300 nan 0.000 0.489 150 K N -0.463 119.961 120.400 0.039 0.000 2.063 150 K HA -0.169 4.147 4.320 -0.007 0.000 0.208 150 K C 1.910 178.503 176.600 -0.012 0.000 1.048 150 K CA 2.008 58.280 56.287 -0.026 0.000 0.928 150 K CB -0.451 32.105 32.500 0.093 0.000 0.713 150 K HN 0.247 nan 8.250 nan 0.000 0.442 151 T N 0.809 115.424 114.554 0.102 0.000 2.777 151 T HA -0.089 4.257 4.350 -0.007 0.000 0.266 151 T C 1.879 176.690 174.700 0.186 0.000 1.040 151 T CA 1.308 63.540 62.100 0.220 0.000 1.141 151 T CB -0.293 68.704 68.868 0.214 0.000 0.868 151 T HN 0.436 nan 8.240 nan 0.000 0.444 152 A N 1.799 124.648 122.820 0.048 0.000 1.940 152 A HA -0.131 4.185 4.320 -0.007 0.000 0.219 152 A C 2.372 179.928 177.584 -0.046 0.000 1.176 152 A CA 1.229 53.279 52.037 0.023 0.000 0.631 152 A CB -0.284 18.733 19.000 0.028 0.000 0.814 152 A HN 0.198 nan 8.150 nan 0.000 0.446 153 R N -0.942 119.417 120.500 -0.234 0.000 2.161 153 R HA 0.031 4.367 4.340 -0.007 0.000 0.213 153 R C 2.002 178.228 176.300 -0.123 0.000 1.055 153 R CA 1.466 57.422 56.100 -0.240 0.000 0.996 153 R CB -1.402 28.610 30.300 -0.481 0.000 0.901 153 R HN 0.532 nan 8.270 nan 0.000 0.456 154 T N 0.502 114.998 114.554 -0.096 0.000 2.857 154 T HA 0.007 4.353 4.350 -0.007 0.000 0.266 154 T C 0.667 175.225 174.700 -0.236 0.000 1.048 154 T CA 0.850 62.854 62.100 -0.159 0.000 1.139 154 T CB -0.131 68.630 68.868 -0.178 0.000 0.874 154 T HN 0.046 nan 8.240 nan 0.000 0.455 155 F N 3.322 123.236 119.950 -0.060 0.000 2.954 155 F HA 0.255 4.778 4.527 -0.007 0.000 0.300 155 F C 0.953 176.750 175.800 -0.005 0.000 1.206 155 F CA -0.925 57.052 58.000 -0.039 0.000 1.345 155 F CB -0.496 38.464 39.000 -0.066 0.000 1.206 155 F HN 0.077 nan 8.300 nan 0.000 0.537 156 K N -0.967 119.478 120.400 0.074 0.000 2.336 156 K HA 0.177 4.493 4.320 -0.007 0.000 0.262 156 K C 0.662 177.331 176.600 0.115 0.000 0.992 156 K CA -0.476 55.857 56.287 0.078 0.000 0.927 156 K CB 0.518 33.034 32.500 0.027 0.000 0.956 156 K HN 0.130 nan 8.250 nan 0.000 0.495 157 S N 0.208 115.986 115.700 0.129 0.000 2.572 157 S HA -0.023 4.443 4.470 -0.007 0.000 0.279 157 S C 1.049 175.713 174.600 0.107 0.000 1.341 157 S CA -0.235 58.058 58.200 0.155 0.000 1.043 157 S CB 0.462 63.766 63.200 0.172 0.000 0.887 157 S HN 0.712 nan 8.310 nan 0.000 0.516 158 S N 3.509 119.268 115.700 0.099 0.000 2.522 158 S HA 0.007 4.473 4.470 -0.007 0.000 0.227 158 S C 1.268 175.899 174.600 0.052 0.000 0.986 158 S CA 0.077 58.299 58.200 0.037 0.000 0.929 158 S CB -0.124 63.051 63.200 -0.041 0.000 0.769 158 S HN 0.720 nan 8.310 nan 0.000 0.529 159 Q N 1.724 121.580 119.800 0.093 0.000 2.205 159 Q HA 0.279 4.615 4.340 -0.007 0.000 0.193 159 Q C 0.325 176.373 176.000 0.081 0.000 0.995 159 Q CA 0.444 56.303 55.803 0.093 0.000 0.842 159 Q CB -0.822 28.000 28.738 0.140 0.000 0.941 159 Q HN 0.482 nan 8.270 nan 0.000 0.515 160 N N 2.860 121.617 118.700 0.095 0.000 2.439 160 N HA 0.099 4.835 4.740 -0.007 0.000 0.249 160 N C -1.966 173.595 175.510 0.084 0.000 1.003 160 N CA -1.680 51.420 53.050 0.083 0.000 0.942 160 N CB 1.501 40.041 38.487 0.090 0.000 1.115 160 N HN -0.050 nan 8.380 nan 0.000 0.505 161 P HA -0.067 nan 4.420 nan 0.000 0.228 161 P C 0.196 177.532 177.300 0.060 0.000 1.151 161 P CA 0.834 63.968 63.100 0.056 0.000 0.770 161 P CB 0.506 32.229 31.700 0.038 0.000 0.786 162 N N -0.464 118.279 118.700 0.073 0.000 2.412 162 N HA 0.097 4.833 4.740 -0.007 0.000 0.184 162 N C 0.927 176.498 175.510 0.101 0.000 1.101 162 N CA 0.444 53.543 53.050 0.082 0.000 0.881 162 N CB 0.344 38.881 38.487 0.083 0.000 0.969 162 N HN 0.307 nan 8.380 nan 0.000 0.459 163 L N -0.174 121.115 121.223 0.109 0.000 2.299 163 L HA 0.522 4.858 4.340 -0.007 0.000 0.268 163 L C 0.003 176.954 176.870 0.134 0.000 1.012 163 L CA -0.806 54.114 54.840 0.133 0.000 0.816 163 L CB 1.523 43.672 42.059 0.150 0.000 1.355 163 L HN -0.087 nan 8.230 nan 0.000 0.457 164 M N 0.125 119.820 119.600 0.158 0.000 2.336 164 M HA 0.485 4.961 4.480 -0.007 0.000 0.342 164 M C 0.030 176.454 176.300 0.206 0.000 1.128 164 M CA -0.470 54.927 55.300 0.162 0.000 1.016 164 M CB 1.687 34.374 32.600 0.145 0.000 1.665 164 M HN 0.616 nan 8.290 nan 0.000 0.445 165 G N 4.273 113.203 108.800 0.217 0.000 2.441 165 G HA2 -0.015 3.941 3.960 -0.007 0.000 0.243 165 G HA3 -0.015 3.941 3.960 -0.007 0.000 0.243 165 G C 0.492 175.503 174.900 0.185 0.000 1.281 165 G CA -0.424 44.838 45.100 0.270 0.000 0.854 165 G HN 1.095 nan 8.290 nan 0.000 0.560 166 W N 1.884 123.239 121.300 0.092 0.000 2.611 166 W HA 0.152 4.808 4.660 -0.007 0.000 0.251 166 W C -0.850 175.557 176.519 -0.187 0.000 1.265 166 W CA -0.064 57.275 57.345 -0.009 0.000 1.295 166 W CB -0.612 28.877 29.460 0.048 0.000 1.129 166 W HN 0.130 nan 8.180 nan 0.000 0.630 167 V N 2.434 121.676 119.914 -1.121 0.000 2.459 167 V HA 0.289 4.405 4.120 -0.007 0.000 0.295 167 V C -0.091 175.410 176.094 -0.989 0.000 1.029 167 V CA -0.891 60.578 62.300 -1.386 0.000 0.874 167 V CB 1.878 32.306 31.823 -2.324 0.000 0.985 167 V HN -0.225 nan 8.190 nan 0.000 0.438 168 V N 4.379 123.779 119.914 -0.857 0.000 2.347 168 V HA 0.817 4.933 4.120 -0.007 0.000 0.280 168 V C 0.285 175.883 176.094 -0.826 0.000 1.021 168 V CA -0.219 61.454 62.300 -1.046 0.000 0.847 168 V CB 1.284 32.536 31.823 -0.952 0.000 0.990 168 V HN 1.006 nan 8.190 nan 0.000 0.444 169 A N 3.213 125.641 122.820 -0.654 0.000 2.422 169 A HA 0.613 4.929 4.320 -0.007 0.000 0.302 169 A C -0.536 176.974 177.584 -0.123 0.000 1.041 169 A CA -0.587 51.251 52.037 -0.331 0.000 0.708 169 A CB 1.395 20.263 19.000 -0.219 0.000 1.257 169 A HN 0.670 nan 8.150 nan 0.000 0.414 170 D N 1.640 121.982 120.400 -0.096 0.000 2.541 170 D HA 0.365 5.001 4.640 -0.007 0.000 0.231 170 D C -0.238 176.102 176.300 0.067 0.000 1.163 170 D CA 1.167 55.169 54.000 0.004 0.000 1.077 170 D CB -0.114 40.666 40.800 -0.034 0.000 1.110 170 D HN 0.493 nan 8.370 nan 0.000 0.499 171 S N 1.976 117.732 115.700 0.093 0.000 2.548 171 S HA 0.214 4.680 4.470 -0.007 0.000 0.278 171 S C 0.698 175.285 174.600 -0.021 0.000 1.150 171 S CA -0.752 57.490 58.200 0.070 0.000 0.907 171 S CB 1.260 64.578 63.200 0.196 0.000 1.108 171 S HN 0.037 nan 8.310 nan 0.000 0.459 172 K N 2.705 123.083 120.400 -0.037 0.000 2.103 172 K HA 0.076 4.392 4.320 -0.007 0.000 0.207 172 K C 1.633 178.167 176.600 -0.110 0.000 1.048 172 K CA 1.565 57.790 56.287 -0.103 0.000 0.930 172 K CB -0.067 32.394 32.500 -0.064 0.000 0.716 172 K HN 0.584 nan 8.250 nan 0.000 0.444 173 K N -0.578 119.804 120.400 -0.029 0.000 2.283 173 K HA -0.008 4.308 4.320 -0.007 0.000 0.202 173 K C 1.795 178.285 176.600 -0.182 0.000 1.048 173 K CA 1.056 57.339 56.287 -0.007 0.000 0.948 173 K CB 0.027 32.620 32.500 0.155 0.000 0.742 173 K HN 0.120 nan 8.250 nan 0.000 0.458 174 A N 1.186 123.766 122.820 -0.401 0.000 2.123 174 A HA -0.046 4.270 4.320 -0.007 0.000 0.214 174 A C 0.591 178.116 177.584 -0.098 0.000 1.152 174 A CA 0.226 51.907 52.037 -0.593 0.000 0.728 174 A CB -0.002 18.561 19.000 -0.728 0.000 0.814 174 A HN 0.253 nan 8.150 nan 0.000 0.464 175 Q N -0.268 119.365 119.800 -0.280 0.000 2.348 175 Q HA 0.406 4.742 4.340 -0.007 0.000 0.251 175 Q C 0.697 176.585 176.000 -0.187 0.000 1.113 175 Q CA 0.371 55.881 55.803 -0.488 0.000 0.902 175 Q CB 0.112 28.413 28.738 -0.728 0.000 1.333 175 Q HN 0.668 nan 8.270 nan 0.000 0.457 176 G N 1.801 110.581 108.800 -0.035 0.000 2.134 176 G HA2 -0.296 3.660 3.960 -0.007 0.000 0.209 176 G HA3 -0.296 3.660 3.960 -0.007 0.000 0.209 176 G C 0.269 175.187 174.900 0.030 0.000 0.993 176 G CA 0.257 45.362 45.100 0.010 0.000 0.669 176 G HN 0.778 nan 8.290 nan 0.000 0.519 177 H N -0.881 118.138 119.070 -0.085 0.000 2.553 177 H HA 0.530 5.082 4.556 -0.007 0.000 0.276 177 H C 0.818 175.912 175.328 -0.390 0.000 0.979 177 H CA 0.504 56.380 56.048 -0.287 0.000 1.268 177 H CB 0.139 29.578 29.762 -0.539 0.000 1.450 177 H HN 0.339 nan 8.280 nan 0.000 0.527 178 F N 1.235 121.190 119.950 0.009 0.000 2.432 178 F HA 0.254 4.777 4.527 -0.007 0.000 0.329 178 F C 0.364 176.243 175.800 0.133 0.000 1.076 178 F CA -1.199 56.820 58.000 0.031 0.000 1.018 178 F CB 0.940 39.901 39.000 -0.066 0.000 1.201 178 F HN 0.172 nan 8.300 nan 0.000 0.489 179 D N -0.680 119.975 120.400 0.425 0.000 2.411 179 D HA 0.415 5.051 4.640 -0.007 0.000 0.251 179 D C -0.185 176.434 176.300 0.532 0.000 1.201 179 D CA -0.731 53.516 54.000 0.410 0.000 0.996 179 D CB 0.509 41.559 40.800 0.416 0.000 1.101 179 D HN 0.461 nan 8.370 nan 0.000 0.504 180 S N -1.414 114.555 115.700 0.447 0.000 2.693 180 S HA 0.670 5.136 4.470 -0.007 0.000 0.276 180 S C -0.461 174.378 174.600 0.398 0.000 1.192 180 S CA -0.817 57.621 58.200 0.396 0.000 0.994 180 S CB 0.984 64.345 63.200 0.268 0.000 1.012 180 S HN 0.930 nan 8.310 nan 0.000 0.550 181 A N 1.111 124.120 122.820 0.315 0.000 2.335 181 A HA 0.597 4.913 4.320 -0.007 0.000 0.304 181 A C 0.870 178.575 177.584 0.201 0.000 1.118 181 A CA -0.708 51.476 52.037 0.245 0.000 0.757 181 A CB 0.561 19.685 19.000 0.207 0.000 1.188 181 A HN 0.849 nan 8.150 nan 0.000 0.460 182 T N 1.346 116.000 114.554 0.166 0.000 2.653 182 T HA -0.220 4.126 4.350 -0.007 0.000 0.268 182 T C 1.573 176.380 174.700 0.178 0.000 1.035 182 T CA 2.420 64.618 62.100 0.165 0.000 1.154 182 T CB -0.321 68.633 68.868 0.144 0.000 0.862 182 T HN 0.891 nan 8.240 nan 0.000 0.441 183 D N 1.191 121.683 120.400 0.155 0.000 2.178 183 D HA -0.024 4.612 4.640 -0.007 0.000 0.201 183 D C 2.299 178.696 176.300 0.161 0.000 0.980 183 D CA 1.259 55.347 54.000 0.147 0.000 0.842 183 D CB -1.201 39.667 40.800 0.114 0.000 0.948 183 D HN 0.475 nan 8.370 nan 0.000 0.472 184 G N 0.937 109.829 108.800 0.152 0.000 2.433 184 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.216 184 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.216 184 G C 1.385 176.397 174.900 0.186 0.000 1.186 184 G CA 0.963 46.146 45.100 0.139 0.000 0.779 184 G HN 0.206 nan 8.290 nan 0.000 0.543 185 D N 0.439 120.963 120.400 0.207 0.000 2.178 185 D HA -0.052 4.584 4.640 -0.007 0.000 0.201 185 D C 2.630 179.100 176.300 0.283 0.000 0.980 185 D CA 0.439 54.575 54.000 0.226 0.000 0.842 185 D CB -0.014 40.913 40.800 0.212 0.000 0.948 185 D HN 0.284 nan 8.370 nan 0.000 0.472 186 L N 0.947 122.358 121.223 0.313 0.000 2.017 186 L HA -0.173 4.163 4.340 -0.007 0.000 0.208 186 L C 2.144 179.326 176.870 0.519 0.000 1.073 186 L CA 1.056 56.154 54.840 0.430 0.000 0.745 186 L CB -0.197 42.046 42.059 0.307 0.000 0.894 186 L HN -0.116 nan 8.230 nan 0.000 0.432 187 D N -0.024 120.628 120.400 0.419 0.000 2.123 187 D HA -0.108 4.528 4.640 -0.007 0.000 0.200 187 D C 2.311 178.832 176.300 0.370 0.000 0.976 187 D CA 1.124 55.398 54.000 0.458 0.000 0.831 187 D CB 0.030 41.060 40.800 0.384 0.000 0.974 187 D HN 0.282 nan 8.370 nan 0.000 0.469 188 I N 1.243 121.992 120.570 0.297 0.000 2.179 188 I HA -0.270 3.896 4.170 -0.007 0.000 0.242 188 I C 2.517 178.793 176.117 0.265 0.000 1.088 188 I CA 1.113 62.570 61.300 0.263 0.000 1.357 188 I CB -0.229 37.911 38.000 0.234 0.000 1.051 188 I HN -0.081 nan 8.210 nan 0.000 0.409 189 A N 0.106 123.085 122.820 0.264 0.000 1.877 189 A HA -0.299 4.017 4.320 -0.007 0.000 0.216 189 A C 2.311 180.006 177.584 0.185 0.000 1.186 189 A CA 1.712 53.852 52.037 0.172 0.000 0.620 189 A CB -1.130 17.912 19.000 0.069 0.000 0.822 189 A HN 0.532 nan 8.150 nan 0.000 0.443 190 Y N 1.850 122.276 120.300 0.210 0.000 2.181 190 Y HA -0.241 4.305 4.550 -0.007 0.000 0.288 190 Y C 2.904 178.774 175.900 -0.050 0.000 1.146 190 Y CA 1.943 60.083 58.100 0.066 0.000 1.164 190 Y CB -0.408 37.850 38.460 -0.337 0.000 0.982 190 Y HN 0.445 nan 8.280 nan 0.000 0.515 191 S N -0.134 115.604 115.700 0.063 0.000 2.400 191 S HA -0.225 4.241 4.470 -0.007 0.000 0.232 191 S C 1.978 176.526 174.600 -0.087 0.000 1.025 191 S CA 1.590 59.783 58.200 -0.011 0.000 0.993 191 S CB -1.062 62.289 63.200 0.253 0.000 0.808 191 S HN 0.553 nan 8.310 nan 0.000 0.478 192 L N 0.418 121.643 121.223 0.004 0.000 2.201 192 L HA 0.043 4.379 4.340 -0.007 0.000 0.212 192 L C 2.510 179.251 176.870 -0.215 0.000 1.105 192 L CA 0.903 55.720 54.840 -0.038 0.000 0.775 192 L CB -0.469 41.605 42.059 0.025 0.000 0.913 192 L HN 0.346 nan 8.230 nan 0.000 0.440 193 L N -0.909 120.102 121.223 -0.353 0.000 2.109 193 L HA -0.171 4.165 4.340 -0.007 0.000 0.207 193 L C 2.396 178.978 176.870 -0.480 0.000 1.086 193 L CA 0.853 55.372 54.840 -0.536 0.000 0.760 193 L CB -0.307 41.322 42.059 -0.717 0.000 0.910 193 L HN 0.264 nan 8.230 nan 0.000 0.437 194 L N -0.321 120.562 121.223 -0.567 0.000 2.056 194 L HA -0.154 4.182 4.340 -0.007 0.000 0.207 194 L C 2.916 179.530 176.870 -0.426 0.000 1.078 194 L CA 1.087 55.613 54.840 -0.523 0.000 0.749 194 L CB -0.717 40.904 42.059 -0.730 0.000 0.901 194 L HN 0.224 nan 8.230 nan 0.000 0.433 195 A N -0.294 122.155 122.820 -0.618 0.000 1.908 195 A HA -0.319 3.997 4.320 -0.007 0.000 0.218 195 A C 2.124 179.397 177.584 -0.519 0.000 1.181 195 A CA 2.128 53.628 52.037 -0.896 0.000 0.627 195 A CB -0.878 17.279 19.000 -1.405 0.000 0.818 195 A HN 0.559 nan 8.150 nan 0.000 0.445 196 H N 0.064 118.946 119.070 -0.313 0.000 2.319 196 H HA -0.063 4.489 4.556 -0.007 0.000 0.299 196 H C 1.593 176.895 175.328 -0.042 0.000 1.092 196 H CA 2.120 58.147 56.048 -0.035 0.000 1.302 196 H CB 0.043 29.758 29.762 -0.078 0.000 1.373 196 H HN 0.225 nan 8.280 nan 0.000 0.497 197 K N -0.004 120.242 120.400 -0.257 0.000 2.366 197 K HA -0.062 4.254 4.320 -0.007 0.000 0.198 197 K C 2.060 178.475 176.600 -0.308 0.000 1.044 197 K CA 0.796 56.940 56.287 -0.239 0.000 0.973 197 K CB 0.102 32.654 32.500 0.087 0.000 0.767 197 K HN 0.424 nan 8.250 nan 0.000 0.475 198 Q N -0.899 118.673 119.800 -0.380 0.000 2.134 198 Q HA -0.019 4.318 4.340 -0.007 0.000 0.195 198 Q C 0.924 176.550 176.000 -0.623 0.000 0.958 198 Q CA 1.188 56.583 55.803 -0.679 0.000 0.840 198 Q CB 0.303 28.337 28.738 -1.174 0.000 0.918 198 Q HN 0.303 nan 8.270 nan 0.000 0.467 199 W N -0.302 120.915 121.300 -0.137 0.000 2.725 199 W HA 0.575 5.231 4.660 -0.006 0.000 0.336 199 W C 0.341 176.874 176.519 0.022 0.000 1.012 199 W CA 0.443 57.764 57.345 -0.040 0.000 1.566 199 W CB -0.121 29.355 29.460 0.026 0.000 1.068 199 W HN 0.262 nan 8.180 nan 0.000 0.546 200 G N 1.002 109.906 108.800 0.174 0.000 2.781 200 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.683 200 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.683 200 G C 0.094 175.216 174.900 0.371 0.000 1.390 200 G CA -0.188 45.000 45.100 0.146 0.000 0.850 200 G HN -0.058 nan 8.290 nan 0.000 0.557 201 S N 0.670 116.576 115.700 0.344 0.000 2.562 201 S HA 0.208 4.674 4.470 -0.007 0.000 0.246 201 S C 1.236 175.872 174.600 0.059 0.000 1.056 201 S CA -0.290 58.033 58.200 0.206 0.000 1.042 201 S CB 0.080 63.410 63.200 0.216 0.000 0.822 201 S HN 0.567 nan 8.310 nan 0.000 0.465 202 N N 1.398 120.138 118.700 0.068 0.000 2.280 202 N HA 0.111 4.847 4.740 -0.007 0.000 0.192 202 N C 1.087 176.594 175.510 -0.005 0.000 1.109 202 N CA 0.087 53.155 53.050 0.030 0.000 0.855 202 N CB 0.483 38.998 38.487 0.047 0.000 0.974 202 N HN 0.463 nan 8.380 nan 0.000 0.482 203 G N 0.419 109.201 108.800 -0.031 0.000 2.582 203 G HA2 0.068 4.024 3.960 -0.007 0.000 0.232 203 G HA3 0.068 4.024 3.960 -0.007 0.000 0.232 203 G C 1.014 175.855 174.900 -0.098 0.000 1.458 203 G CA 0.061 45.127 45.100 -0.056 0.000 1.062 203 G HN -0.013 nan 8.290 nan 0.000 0.566 204 T N -0.887 113.607 114.554 -0.099 0.000 2.699 204 T HA -0.100 4.246 4.350 -0.007 0.000 0.268 204 T C 1.057 175.685 174.700 -0.120 0.000 1.036 204 T CA 1.513 63.565 62.100 -0.080 0.000 1.147 204 T CB -0.249 68.591 68.868 -0.047 0.000 0.862 204 T HN 0.449 nan 8.240 nan 0.000 0.446 205 V N 2.004 121.755 119.914 -0.273 0.000 2.495 205 V HA 0.530 4.646 4.120 -0.007 0.000 0.298 205 V C -0.665 175.080 176.094 -0.581 0.000 1.031 205 V CA -1.228 60.855 62.300 -0.362 0.000 0.871 205 V CB 1.700 33.304 31.823 -0.365 0.000 0.988 205 V HN 0.131 nan 8.190 nan 0.000 0.432 206 N N 5.653 124.171 118.700 -0.304 0.000 2.895 206 N HA 0.177 4.913 4.740 -0.007 0.000 0.277 206 N C 0.716 176.114 175.510 -0.188 0.000 1.185 206 N CA 0.215 53.138 53.050 -0.211 0.000 1.106 206 N CB -0.297 38.141 38.487 -0.082 0.000 1.422 206 N HN 0.832 nan 8.380 nan 0.000 0.521 207 Y N 0.752 121.028 120.300 -0.040 0.000 2.069 207 Y HA -0.319 4.227 4.550 -0.007 0.000 0.278 207 Y C 2.039 177.858 175.900 -0.136 0.000 1.175 207 Y CA 0.942 58.986 58.100 -0.094 0.000 1.134 207 Y CB -0.078 38.378 38.460 -0.007 0.000 0.965 207 Y HN 0.383 nan 8.280 nan 0.000 0.498 208 L N 0.869 122.067 121.223 -0.042 0.000 2.017 208 L HA -0.212 4.124 4.340 -0.007 0.000 0.208 208 L C 2.334 179.124 176.870 -0.134 0.000 1.073 208 L CA 1.918 56.597 54.840 -0.269 0.000 0.745 208 L CB -0.758 40.936 42.059 -0.608 0.000 0.894 208 L HN 0.140 nan 8.230 nan 0.000 0.432 209 K N -0.992 119.362 120.400 -0.078 0.000 2.057 209 K HA -0.176 4.140 4.320 -0.007 0.000 0.207 209 K C 1.929 178.530 176.600 0.003 0.000 1.049 209 K CA 1.370 57.639 56.287 -0.029 0.000 0.931 209 K CB -0.037 32.456 32.500 -0.012 0.000 0.714 209 K HN 0.329 nan 8.250 nan 0.000 0.440 210 E N 0.482 120.692 120.200 0.017 0.000 2.077 210 E HA -0.175 4.171 4.350 -0.007 0.000 0.193 210 E C 1.961 178.600 176.600 0.065 0.000 0.989 210 E CA 1.199 57.654 56.400 0.091 0.000 0.800 210 E CB -0.283 29.479 29.700 0.103 0.000 0.746 210 E HN 0.433 nan 8.360 nan 0.000 0.452 211 A N 1.367 124.182 122.820 -0.008 0.000 1.858 211 A HA -0.253 4.063 4.320 -0.007 0.000 0.216 211 A C 2.184 179.710 177.584 -0.096 0.000 1.190 211 A CA 1.765 53.761 52.037 -0.068 0.000 0.617 211 A CB -0.654 18.257 19.000 -0.150 0.000 0.827 211 A HN 0.224 nan 8.150 nan 0.000 0.443 212 Q N -0.533 119.226 119.800 -0.067 0.000 2.096 212 Q HA -0.197 4.139 4.340 -0.007 0.000 0.204 212 Q C 1.578 177.579 176.000 0.001 0.000 0.982 212 Q CA 1.573 57.355 55.803 -0.034 0.000 0.850 212 Q CB -0.209 28.527 28.738 -0.003 0.000 0.901 212 Q HN 0.616 nan 8.270 nan 0.000 0.422 213 D N 0.206 120.620 120.400 0.023 0.000 2.097 213 D HA -0.166 4.470 4.640 -0.007 0.000 0.197 213 D C 1.747 178.080 176.300 0.055 0.000 0.984 213 D CA 1.051 55.081 54.000 0.050 0.000 0.826 213 D CB -0.184 40.657 40.800 0.067 0.000 0.973 213 D HN 0.219 nan 8.370 nan 0.000 0.460 214 M N 0.154 119.784 119.600 0.050 0.000 2.086 214 M HA -0.130 4.346 4.480 -0.007 0.000 0.261 214 M C 2.068 178.377 176.300 0.015 0.000 1.067 214 M CA 1.264 56.598 55.300 0.057 0.000 1.116 214 M CB 0.033 32.682 32.600 0.081 0.000 1.348 214 M HN -0.067 nan 8.290 nan 0.000 0.407 215 I N -0.701 119.807 120.570 -0.105 0.000 2.142 215 I HA -0.293 3.873 4.170 -0.007 0.000 0.240 215 I C 2.102 178.312 176.117 0.155 0.000 1.078 215 I CA 1.690 62.870 61.300 -0.201 0.000 1.343 215 I CB -0.592 37.077 38.000 -0.550 0.000 1.046 215 I HN 0.346 nan 8.210 nan 0.000 0.405 216 T N 0.222 114.861 114.554 0.142 0.000 2.814 216 T HA -0.063 4.283 4.350 -0.007 0.000 0.254 216 T C 1.839 176.618 174.700 0.133 0.000 1.037 216 T CA 0.910 63.122 62.100 0.187 0.000 1.143 216 T CB -0.085 68.868 68.868 0.142 0.000 0.866 216 T HN 0.225 nan 8.240 nan 0.000 0.431 217 K N 0.625 121.084 120.400 0.098 0.000 2.296 217 K HA 0.112 4.428 4.320 -0.007 0.000 0.200 217 K C 2.144 178.799 176.600 0.092 0.000 1.048 217 K CA 0.745 57.082 56.287 0.082 0.000 0.966 217 K CB -0.010 32.531 32.500 0.069 0.000 0.754 217 K HN 0.345 nan 8.250 nan 0.000 0.466 218 G N 1.125 109.991 108.800 0.110 0.000 2.728 218 G HA2 -0.009 3.947 3.960 -0.007 0.000 0.223 218 G HA3 -0.009 3.947 3.960 -0.007 0.000 0.223 218 G C 1.387 176.380 174.900 0.154 0.000 1.379 218 G CA -0.231 44.942 45.100 0.121 0.000 0.870 218 G HN -0.014 nan 8.290 nan 0.000 0.591 219 I N 1.136 121.828 120.570 0.204 0.000 2.127 219 I HA -0.176 3.990 4.170 -0.007 0.000 0.241 219 I C 2.716 179.028 176.117 0.326 0.000 1.075 219 I CA 1.744 63.222 61.300 0.296 0.000 1.334 219 I CB -0.234 38.004 38.000 0.395 0.000 1.040 219 I HN 0.203 nan 8.210 nan 0.000 0.405 220 K N 1.542 122.159 120.400 0.362 0.000 2.026 220 K HA -0.191 4.125 4.320 -0.007 0.000 0.208 220 K C 2.276 178.907 176.600 0.051 0.000 1.048 220 K CA 1.615 57.979 56.287 0.127 0.000 0.929 220 K CB -0.172 32.361 32.500 0.054 0.000 0.713 220 K HN 0.273 nan 8.250 nan 0.000 0.439 221 A N 0.445 123.311 122.820 0.076 0.000 1.883 221 A HA -0.136 4.180 4.320 -0.007 0.000 0.217 221 A C 2.123 179.730 177.584 0.039 0.000 1.186 221 A CA 2.276 54.340 52.037 0.046 0.000 0.624 221 A CB -0.521 18.513 19.000 0.056 0.000 0.822 221 A HN 0.407 nan 8.150 nan 0.000 0.444 222 S N -0.776 114.960 115.700 0.061 0.000 2.483 222 S HA 0.031 4.497 4.470 -0.007 0.000 0.221 222 S C 1.469 176.083 174.600 0.023 0.000 1.030 222 S CA 0.420 58.644 58.200 0.040 0.000 0.925 222 S CB -0.033 63.199 63.200 0.053 0.000 0.795 222 S HN 0.652 nan 8.310 nan 0.000 0.511 223 N N 0.765 119.504 118.700 0.065 0.000 2.407 223 N HA 0.149 4.885 4.740 -0.007 0.000 0.182 223 N C -0.034 175.510 175.510 0.057 0.000 1.079 223 N CA 0.233 53.320 53.050 0.062 0.000 0.882 223 N CB 0.353 38.917 38.487 0.128 0.000 1.106 223 N HN 0.118 nan 8.380 nan 0.000 0.461 224 V N 3.260 123.202 119.914 0.046 0.000 2.470 224 V HA 0.085 4.202 4.120 -0.007 0.000 0.276 224 V C 1.012 177.078 176.094 -0.045 0.000 1.040 224 V CA -0.234 62.052 62.300 -0.023 0.000 1.008 224 V CB 0.581 32.311 31.823 -0.156 0.000 0.990 224 V HN 0.295 nan 8.190 nan 0.000 0.477 225 T N 2.078 116.606 114.554 -0.042 0.000 2.788 225 T HA 0.168 4.514 4.350 -0.007 0.000 0.280 225 T C 1.133 175.801 174.700 -0.052 0.000 0.984 225 T CA -0.614 61.461 62.100 -0.041 0.000 0.972 225 T CB 0.566 69.416 68.868 -0.029 0.000 1.039 225 T HN 0.504 nan 8.240 nan 0.000 0.530 226 N N 0.762 119.438 118.700 -0.040 0.000 2.381 226 N HA -0.090 4.646 4.740 -0.007 0.000 0.182 226 N C 1.120 176.604 175.510 -0.042 0.000 1.025 226 N CA 0.615 53.642 53.050 -0.040 0.000 0.888 226 N CB -0.418 38.053 38.487 -0.026 0.000 0.965 226 N HN 0.618 nan 8.380 nan 0.000 0.438 227 N N 0.949 119.625 118.700 -0.040 0.000 2.251 227 N HA 0.019 4.755 4.740 -0.007 0.000 0.217 227 N C -0.878 174.595 175.510 -0.062 0.000 1.124 227 N CA -0.051 52.974 53.050 -0.042 0.000 0.843 227 N CB -0.115 38.355 38.487 -0.029 0.000 1.024 227 N HN 0.050 nan 8.380 nan 0.000 0.501 228 N N 0.643 119.298 118.700 -0.075 0.000 2.738 228 N HA -0.190 4.546 4.740 -0.007 0.000 0.249 228 N C -0.762 174.680 175.510 -0.114 0.000 1.047 228 N CA 0.728 53.718 53.050 -0.099 0.000 0.707 228 N CB -0.815 37.610 38.487 -0.104 0.000 0.937 228 N HN 0.519 nan 8.380 nan 0.000 0.545 229 Q N -0.373 119.371 119.800 -0.093 0.000 2.852 229 Q HA 0.699 5.035 4.340 -0.007 0.000 0.262 229 Q C -0.391 175.583 176.000 -0.043 0.000 1.051 229 Q CA -0.972 54.763 55.803 -0.114 0.000 0.894 229 Q CB 1.514 30.211 28.738 -0.068 0.000 1.381 229 Q HN 0.183 nan 8.270 nan 0.000 0.501 230 L N 1.812 123.045 121.223 0.017 0.000 2.349 230 L HA 0.386 4.722 4.340 -0.007 0.000 0.278 230 L C -0.050 176.886 176.870 0.111 0.000 0.996 230 L CA -0.555 54.343 54.840 0.097 0.000 0.825 230 L CB 1.422 43.588 42.059 0.177 0.000 1.243 230 L HN 0.707 nan 8.230 nan 0.000 0.412 231 N N 3.433 122.162 118.700 0.048 0.000 2.366 231 N HA 0.273 5.009 4.740 -0.007 0.000 0.277 231 N C 0.641 176.144 175.510 -0.011 0.000 1.275 231 N CA -0.894 52.153 53.050 -0.005 0.000 0.964 231 N CB 1.121 39.546 38.487 -0.103 0.000 1.167 231 N HN 0.480 nan 8.380 nan 0.000 0.568 232 L N -1.283 119.877 121.223 -0.104 0.000 2.395 232 L HA 0.236 4.572 4.340 -0.007 0.000 0.218 232 L C 1.203 178.005 176.870 -0.114 0.000 1.130 232 L CA 0.479 55.300 54.840 -0.031 0.000 0.826 232 L CB -0.790 41.329 42.059 0.100 0.000 0.941 232 L HN 0.857 nan 8.230 nan 0.000 0.451 233 G N -0.637 107.918 108.800 -0.409 0.000 2.328 233 G HA2 0.072 4.028 3.960 -0.007 0.000 0.295 233 G HA3 0.072 4.028 3.960 -0.007 0.000 0.295 233 G C -0.827 173.830 174.900 -0.405 0.000 1.413 233 G CA 0.079 45.003 45.100 -0.292 0.000 0.817 233 G HN 0.029 nan 8.290 nan 0.000 0.546 234 D N -0.681 119.666 120.400 -0.089 0.000 2.378 234 D HA -0.080 4.556 4.640 -0.007 0.000 0.222 234 D C 1.793 178.094 176.300 0.002 0.000 0.980 234 D CA 1.454 55.442 54.000 -0.021 0.000 0.907 234 D CB -0.250 40.606 40.800 0.094 0.000 0.899 234 D HN 0.674 nan 8.370 nan 0.000 0.527 235 W N 0.259 121.602 121.300 0.073 0.000 2.863 235 W HA 0.236 4.893 4.660 -0.006 0.000 0.258 235 W C 0.012 176.557 176.519 0.042 0.000 1.298 235 W CA -0.501 56.875 57.345 0.053 0.000 1.451 235 W CB -0.664 28.825 29.460 0.048 0.000 1.107 235 W HN -0.211 nan 8.180 nan 0.000 0.641 236 D N 2.012 121.954 120.400 -0.763 0.000 2.358 236 D HA 0.083 4.719 4.640 -0.007 0.000 0.244 236 D C -0.029 176.130 176.300 -0.234 0.000 1.163 236 D CA 0.008 53.601 54.000 -0.678 0.000 0.945 236 D CB 1.760 41.952 40.800 -1.013 0.000 1.152 236 D HN -0.175 nan 8.370 nan 0.000 0.451 237 S N 0.945 116.569 115.700 -0.127 0.000 2.576 237 S HA 0.049 4.515 4.470 -0.007 0.000 0.276 237 S C 0.969 175.536 174.600 -0.055 0.000 1.339 237 S CA -0.368 57.803 58.200 -0.049 0.000 1.039 237 S CB 0.931 64.126 63.200 -0.008 0.000 0.902 237 S HN 0.414 nan 8.310 nan 0.000 0.516 238 K N 1.966 122.348 120.400 -0.030 0.000 2.365 238 K HA 0.032 4.348 4.320 -0.007 0.000 0.199 238 K C 1.539 178.126 176.600 -0.022 0.000 1.045 238 K CA 1.552 57.824 56.287 -0.027 0.000 0.962 238 K CB -0.232 32.259 32.500 -0.016 0.000 0.759 238 K HN 0.592 nan 8.250 nan 0.000 0.469 239 S N -1.613 114.079 115.700 -0.014 0.000 2.578 239 S HA 0.172 4.638 4.470 -0.007 0.000 0.231 239 S C 0.399 174.999 174.600 -0.000 0.000 0.994 239 S CA -0.495 57.701 58.200 -0.007 0.000 0.956 239 S CB 0.007 63.207 63.200 0.000 0.000 0.870 239 S HN 0.129 nan 8.310 nan 0.000 0.494 240 S N 1.143 116.839 115.700 -0.007 0.000 2.558 240 S HA 0.231 4.697 4.470 -0.007 0.000 0.293 240 S C 0.592 175.205 174.600 0.022 0.000 1.292 240 S CA -0.310 57.894 58.200 0.006 0.000 1.063 240 S CB 0.077 63.261 63.200 -0.027 0.000 0.831 240 S HN 0.566 nan 8.310 nan 0.000 0.499 241 L N 2.929 124.179 121.223 0.045 0.000 2.728 241 L HA 0.303 4.639 4.340 -0.007 0.000 0.238 241 L C -0.189 176.727 176.870 0.077 0.000 1.143 241 L CA -0.184 54.688 54.840 0.053 0.000 0.937 241 L CB 0.212 42.300 42.059 0.048 0.000 1.225 241 L HN 0.540 nan 8.230 nan 0.000 0.507 242 D N 0.658 121.117 120.400 0.098 0.000 2.312 242 D HA 0.281 4.917 4.640 -0.007 0.000 0.252 242 D C 0.116 176.513 176.300 0.162 0.000 1.150 242 D CA 0.551 54.636 54.000 0.143 0.000 0.870 242 D CB 1.911 42.873 40.800 0.271 0.000 1.153 242 D HN -0.159 nan 8.370 nan 0.000 0.457 243 T N 1.184 115.845 114.554 0.179 0.000 2.894 243 T HA 0.439 4.785 4.350 -0.007 0.000 0.309 243 T C -1.240 173.543 174.700 0.139 0.000 1.208 243 T CA -0.854 61.380 62.100 0.224 0.000 1.016 243 T CB 1.350 70.418 68.868 0.333 0.000 1.192 243 T HN 0.330 nan 8.240 nan 0.000 0.491 244 R N 3.895 124.415 120.500 0.034 0.000 2.310 244 R HA 0.402 4.738 4.340 -0.007 0.000 0.316 244 R C -2.136 173.797 176.300 -0.612 0.000 1.004 244 R CA -2.077 53.824 56.100 -0.333 0.000 0.900 244 R CB 1.181 31.326 30.300 -0.258 0.000 1.152 244 R HN 0.366 nan 8.270 nan 0.000 0.513 245 P HA -0.224 nan 4.420 nan 0.000 0.217 245 P C 0.889 177.565 177.300 -1.040 0.000 1.148 245 P CA 1.577 63.561 63.100 -1.860 0.000 0.834 245 P CB 0.252 31.021 31.700 -1.552 0.000 0.783 246 S N -1.864 113.453 115.700 -0.638 0.000 2.537 246 S HA -0.126 4.340 4.470 -0.007 0.000 0.240 246 S C 1.266 175.728 174.600 -0.230 0.000 0.981 246 S CA 1.134 59.103 58.200 -0.385 0.000 0.948 246 S CB -0.928 62.064 63.200 -0.345 0.000 0.759 246 S HN 0.123 nan 8.310 nan 0.000 0.531 247 D N 0.267 120.540 120.400 -0.212 0.000 2.348 247 D HA 0.067 4.703 4.640 -0.007 0.000 0.211 247 D C -0.327 176.080 176.300 0.178 0.000 0.998 247 D CA 0.178 54.189 54.000 0.018 0.000 0.873 247 D CB -0.161 40.708 40.800 0.115 0.000 0.925 247 D HN 0.547 nan 8.370 nan 0.000 0.524 248 W N 1.571 122.793 121.300 -0.131 0.000 1.438 248 W HA 0.261 4.917 4.660 -0.007 0.000 0.455 248 W C 0.169 176.551 176.519 -0.228 0.000 0.656 248 W CA -0.756 56.493 57.345 -0.160 0.000 2.049 248 W CB -1.601 27.762 29.460 -0.161 0.000 1.683 248 W HN -0.080 nan 8.180 nan 0.000 0.228 249 M N 2.589 122.145 119.600 -0.073 0.000 3.436 249 M HA 0.000 4.476 4.480 -0.007 0.000 0.240 249 M C 1.429 177.562 176.300 -0.279 0.000 1.469 249 M CA -0.033 55.081 55.300 -0.310 0.000 1.622 249 M CB 0.194 32.429 32.600 -0.608 0.000 1.098 249 M HN 0.017 nan 8.290 nan 0.000 0.568 250 M N 0.144 119.621 119.600 -0.206 0.000 2.088 250 M HA -0.211 4.265 4.480 -0.007 0.000 0.256 250 M C 2.366 178.563 176.300 -0.171 0.000 1.071 250 M CA 2.407 57.603 55.300 -0.173 0.000 1.097 250 M CB -1.729 30.789 32.600 -0.137 0.000 1.315 250 M HN 0.664 nan 8.290 nan 0.000 0.406 251 S N -0.935 114.668 115.700 -0.162 0.000 2.399 251 S HA -0.173 4.293 4.470 -0.007 0.000 0.231 251 S C 1.765 176.326 174.600 -0.066 0.000 1.022 251 S CA 1.317 59.481 58.200 -0.060 0.000 0.983 251 S CB -0.768 62.397 63.200 -0.059 0.000 0.803 251 S HN 0.460 nan 8.310 nan 0.000 0.480 252 H N 2.093 120.897 119.070 -0.443 0.000 2.321 252 H HA 0.184 4.736 4.556 -0.007 0.000 0.300 252 H C 2.042 176.889 175.328 -0.800 0.000 1.087 252 H CA 1.465 57.140 56.048 -0.621 0.000 1.319 252 H CB -0.663 28.659 29.762 -0.732 0.000 1.379 252 H HN 0.328 nan 8.280 nan 0.000 0.501 253 L N -0.121 120.763 121.223 -0.566 0.000 2.131 253 L HA -0.170 4.166 4.340 -0.007 0.000 0.210 253 L C 2.523 179.291 176.870 -0.171 0.000 1.092 253 L CA 0.954 55.502 54.840 -0.486 0.000 0.759 253 L CB -0.312 41.671 42.059 -0.128 0.000 0.903 253 L HN 0.211 nan 8.230 nan 0.000 0.435 254 R N 0.485 120.860 120.500 -0.210 0.000 2.073 254 R HA -0.106 4.230 4.340 -0.007 0.000 0.234 254 R C 2.394 178.703 176.300 0.015 0.000 1.134 254 R CA 1.556 57.504 56.100 -0.254 0.000 0.952 254 R CB -0.827 28.844 30.300 -1.049 0.000 0.850 254 R HN 0.360 nan 8.270 nan 0.000 0.433 255 A N 1.022 123.921 122.820 0.132 0.000 1.933 255 A HA -0.138 4.178 4.320 -0.007 0.000 0.218 255 A C 1.994 179.890 177.584 0.519 0.000 1.175 255 A CA 1.092 53.391 52.037 0.438 0.000 0.628 255 A CB -0.574 18.775 19.000 0.582 0.000 0.814 255 A HN 0.125 nan 8.150 nan 0.000 0.444 256 F N -1.224 118.753 119.950 0.046 0.000 2.095 256 F HA -0.165 4.358 4.527 -0.007 0.000 0.298 256 F C 2.246 178.053 175.800 0.011 0.000 1.104 256 F CA 0.846 58.729 58.000 -0.195 0.000 1.232 256 F CB -1.569 36.851 39.000 -0.968 0.000 0.987 256 F HN 0.488 nan 8.300 nan 0.000 0.475 257 Y N 1.226 121.672 120.300 0.243 0.000 2.097 257 Y HA -0.227 4.318 4.550 -0.007 0.000 0.282 257 Y C 2.290 178.303 175.900 0.188 0.000 1.152 257 Y CA 2.012 60.291 58.100 0.299 0.000 1.136 257 Y CB -0.822 37.774 38.460 0.227 0.000 0.975 257 Y HN 0.186 nan 8.280 nan 0.000 0.498 258 E N -1.092 119.044 120.200 -0.107 0.000 2.153 258 E HA -0.187 4.159 4.350 -0.007 0.000 0.194 258 E C 1.463 177.835 176.600 -0.381 0.000 0.988 258 E CA 1.225 57.427 56.400 -0.329 0.000 0.811 258 E CB -0.277 29.314 29.700 -0.183 0.000 0.746 258 E HN 0.501 nan 8.360 nan 0.000 0.466 259 F N -0.677 119.262 119.950 -0.018 0.000 2.727 259 F HA 0.052 4.575 4.527 -0.006 0.000 0.302 259 F C 2.055 177.839 175.800 -0.027 0.000 1.097 259 F CA 0.801 58.794 58.000 -0.013 0.000 1.330 259 F CB 0.672 39.678 39.000 0.011 0.000 1.084 259 F HN 0.015 nan 8.300 nan 0.000 0.578 260 T N -5.686 108.933 114.554 0.108 0.000 3.010 260 T HA 0.371 4.717 4.350 -0.007 0.000 0.252 260 T C 1.756 176.490 174.700 0.056 0.000 0.963 260 T CA 0.590 62.760 62.100 0.117 0.000 0.952 260 T CB 0.397 69.402 68.868 0.227 0.000 1.182 260 T HN 0.186 nan 8.240 nan 0.000 0.495 261 G N 1.730 110.492 108.800 -0.064 0.000 2.143 261 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.249 261 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.249 261 G C -0.265 174.714 174.900 0.132 0.000 0.981 261 G CA 0.168 45.196 45.100 -0.120 0.000 0.665 261 G HN 0.713 nan 8.290 nan 0.000 0.528 262 D N 0.556 121.130 120.400 0.289 0.000 2.365 262 D HA 0.345 4.981 4.640 -0.007 0.000 0.237 262 D C 1.540 178.106 176.300 0.443 0.000 1.190 262 D CA -0.389 53.802 54.000 0.318 0.000 0.867 262 D CB 0.420 41.394 40.800 0.290 0.000 1.050 262 D HN 0.321 nan 8.370 nan 0.000 0.491 263 K N 1.439 122.028 120.400 0.315 0.000 2.442 263 K HA -0.091 4.225 4.320 -0.007 0.000 0.199 263 K C 1.608 178.210 176.600 0.003 0.000 1.044 263 K CA 0.729 57.107 56.287 0.152 0.000 0.941 263 K CB 0.215 32.753 32.500 0.063 0.000 0.759 263 K HN 0.399 nan 8.250 nan 0.000 0.472 264 T N 0.346 114.853 114.554 -0.079 0.000 2.699 264 T HA -0.188 4.158 4.350 -0.007 0.000 0.268 264 T C 1.249 175.774 174.700 -0.293 0.000 1.036 264 T CA 1.518 63.453 62.100 -0.275 0.000 1.147 264 T CB -0.260 68.306 68.868 -0.504 0.000 0.862 264 T HN 0.459 nan 8.240 nan 0.000 0.446 265 W N 1.089 122.455 121.300 0.109 0.000 2.374 265 W HA 0.100 4.756 4.660 -0.007 0.000 0.288 265 W C 2.068 178.578 176.519 -0.015 0.000 1.218 265 W CA 0.040 57.445 57.345 0.101 0.000 1.245 265 W CB -0.518 29.085 29.460 0.238 0.000 1.126 265 W HN 0.208 nan 8.180 nan 0.000 0.545 266 L N -0.181 121.078 121.223 0.060 0.000 2.072 266 L HA -0.161 4.175 4.340 -0.007 0.000 0.205 266 L C 2.791 179.623 176.870 -0.063 0.000 1.079 266 L CA 1.800 56.584 54.840 -0.094 0.000 0.752 266 L CB -1.523 40.348 42.059 -0.314 0.000 0.906 266 L HN 0.090 nan 8.230 nan 0.000 0.436 267 T N -2.125 112.385 114.554 -0.073 0.000 2.867 267 T HA -0.090 4.256 4.350 -0.007 0.000 0.268 267 T C 1.812 176.469 174.700 -0.071 0.000 1.057 267 T CA 1.081 63.137 62.100 -0.073 0.000 1.136 267 T CB -0.262 68.556 68.868 -0.083 0.000 0.874 267 T HN 0.063 nan 8.240 nan 0.000 0.466 268 V N 1.196 121.072 119.914 -0.064 0.000 2.358 268 V HA -0.016 4.100 4.120 -0.007 0.000 0.246 268 V C 2.695 178.735 176.094 -0.089 0.000 1.047 268 V CA 1.593 63.849 62.300 -0.074 0.000 1.035 268 V CB -0.565 31.252 31.823 -0.010 0.000 0.658 268 V HN 0.516 nan 8.190 nan 0.000 0.452 269 I N 0.597 121.151 120.570 -0.027 0.000 2.127 269 I HA -0.267 3.899 4.170 -0.007 0.000 0.241 269 I C 2.409 178.542 176.117 0.026 0.000 1.075 269 I CA 1.683 62.963 61.300 -0.034 0.000 1.334 269 I CB -0.565 37.457 38.000 0.037 0.000 1.040 269 I HN 0.385 nan 8.210 nan 0.000 0.405 270 N N 0.781 119.506 118.700 0.043 0.000 2.120 270 N HA -0.224 4.512 4.740 -0.007 0.000 0.188 270 N C 1.586 177.109 175.510 0.021 0.000 1.024 270 N CA 1.379 54.470 53.050 0.068 0.000 0.852 270 N CB -0.827 37.664 38.487 0.007 0.000 1.003 270 N HN 0.499 nan 8.380 nan 0.000 0.424 271 N N 1.184 119.849 118.700 -0.059 0.000 2.106 271 N HA -0.067 4.669 4.740 -0.007 0.000 0.188 271 N C 1.803 177.202 175.510 -0.185 0.000 1.029 271 N CA 0.603 53.593 53.050 -0.100 0.000 0.848 271 N CB 0.024 38.438 38.487 -0.123 0.000 1.007 271 N HN 0.138 nan 8.380 nan 0.000 0.423 272 L N -0.030 120.991 121.223 -0.338 0.000 2.079 272 L HA -0.196 4.140 4.340 -0.007 0.000 0.210 272 L C 2.150 178.778 176.870 -0.403 0.000 1.081 272 L CA 1.143 55.577 54.840 -0.676 0.000 0.752 272 L CB -0.649 40.848 42.059 -0.938 0.000 0.896 272 L HN 0.247 nan 8.230 nan 0.000 0.433 273 Y N 0.400 120.614 120.300 -0.143 0.000 2.242 273 Y HA -0.235 4.311 4.550 -0.007 0.000 0.291 273 Y C 2.488 178.409 175.900 0.036 0.000 1.137 273 Y CA 1.216 59.305 58.100 -0.018 0.000 1.181 273 Y CB -0.363 38.073 38.460 -0.040 0.000 0.989 273 Y HN 0.228 nan 8.280 nan 0.000 0.527 274 D N -0.725 119.758 120.400 0.137 0.000 2.097 274 D HA -0.157 4.479 4.640 -0.007 0.000 0.195 274 D C 2.401 178.771 176.300 0.117 0.000 0.989 274 D CA 1.416 55.478 54.000 0.103 0.000 0.827 274 D CB -0.498 40.328 40.800 0.043 0.000 0.966 274 D HN 0.148 nan 8.370 nan 0.000 0.456 275 V N 0.567 120.507 119.914 0.044 0.000 2.343 275 V HA -0.276 3.840 4.120 -0.007 0.000 0.247 275 V C 2.210 178.459 176.094 0.258 0.000 1.051 275 V CA 1.441 63.790 62.300 0.080 0.000 1.036 275 V CB -0.713 31.049 31.823 -0.102 0.000 0.654 275 V HN 0.208 nan 8.190 nan 0.000 0.451 276 Y N 1.306 121.721 120.300 0.191 0.000 2.097 276 Y HA -0.307 4.239 4.550 -0.006 0.000 0.282 276 Y C 2.779 178.857 175.900 0.297 0.000 1.152 276 Y CA 2.439 60.742 58.100 0.338 0.000 1.136 276 Y CB -0.313 38.338 38.460 0.319 0.000 0.975 276 Y HN 0.234 nan 8.280 nan 0.000 0.498 277 T N 0.018 114.872 114.554 0.500 0.000 2.708 277 T HA -0.271 4.075 4.350 -0.007 0.000 0.266 277 T C 1.769 176.620 174.700 0.252 0.000 1.037 277 T CA 1.635 63.943 62.100 0.347 0.000 1.146 277 T CB -0.365 68.636 68.868 0.222 0.000 0.865 277 T HN 0.441 nan 8.240 nan 0.000 0.435 278 Q N -0.375 119.558 119.800 0.221 0.000 2.096 278 Q HA -0.130 4.206 4.340 -0.007 0.000 0.204 278 Q C 2.053 178.174 176.000 0.201 0.000 0.982 278 Q CA 1.413 57.316 55.803 0.166 0.000 0.850 278 Q CB -0.242 28.583 28.738 0.145 0.000 0.901 278 Q HN 0.598 nan 8.270 nan 0.000 0.422 279 F N 0.049 120.078 119.950 0.131 0.000 2.060 279 F HA -0.209 4.314 4.527 -0.007 0.000 0.295 279 F C 2.616 178.510 175.800 0.156 0.000 1.120 279 F CA 1.802 59.894 58.000 0.153 0.000 1.205 279 F CB -0.603 38.419 39.000 0.035 0.000 0.986 279 F HN 0.026 nan 8.300 nan 0.000 0.470 280 S N 0.447 116.379 115.700 0.385 0.000 2.368 280 S HA -0.215 4.251 4.470 -0.007 0.000 0.225 280 S C 1.876 176.514 174.600 0.064 0.000 1.030 280 S CA 1.687 60.035 58.200 0.247 0.000 0.999 280 S CB -0.616 62.784 63.200 0.334 0.000 0.844 280 S HN 0.499 nan 8.310 nan 0.000 0.459 281 N N 1.185 119.923 118.700 0.063 0.000 2.272 281 N HA -0.095 4.641 4.740 -0.007 0.000 0.185 281 N C 1.595 177.041 175.510 -0.107 0.000 1.014 281 N CA 1.038 54.083 53.050 -0.009 0.000 0.870 281 N CB -0.239 38.254 38.487 0.010 0.000 0.975 281 N HN 0.603 nan 8.380 nan 0.000 0.433 282 K N -0.778 119.508 120.400 -0.190 0.000 2.190 282 K HA 0.045 4.361 4.320 -0.007 0.000 0.202 282 K C 0.995 177.224 176.600 -0.618 0.000 1.045 282 K CA 0.426 56.459 56.287 -0.424 0.000 0.976 282 K CB 0.105 32.270 32.500 -0.557 0.000 0.849 282 K HN 0.052 nan 8.250 nan 0.000 0.468 283 Y N 0.111 120.178 120.300 -0.389 0.000 2.481 283 Y HA 0.156 4.702 4.550 -0.007 0.000 0.258 283 Y C 0.679 176.433 175.900 -0.243 0.000 1.103 283 Y CA 0.087 57.944 58.100 -0.405 0.000 1.287 283 Y CB 1.158 39.152 38.460 -0.777 0.000 1.108 283 Y HN 0.060 nan 8.280 nan 0.000 0.529 284 S N -1.121 114.544 115.700 -0.058 0.000 2.694 284 S HA 0.237 4.703 4.470 -0.007 0.000 0.232 284 S C -2.250 172.314 174.600 -0.060 0.000 1.017 284 S CA -0.939 57.236 58.200 -0.042 0.000 1.139 284 S CB 0.369 63.586 63.200 0.027 0.000 1.247 284 S HN -0.026 nan 8.310 nan 0.000 0.452 285 P HA -0.058 nan 4.420 nan 0.000 0.221 285 P C 0.290 177.552 177.300 -0.064 0.000 1.145 285 P CA 1.106 64.171 63.100 -0.059 0.000 0.795 285 P CB -0.017 31.639 31.700 -0.073 0.000 0.775 286 N N -1.157 117.485 118.700 -0.098 0.000 2.205 286 N HA 0.023 4.759 4.740 -0.007 0.000 0.201 286 N C 1.380 176.774 175.510 -0.194 0.000 1.128 286 N CA 0.912 53.905 53.050 -0.095 0.000 0.867 286 N CB 0.293 38.743 38.487 -0.061 0.000 0.996 286 N HN 0.326 nan 8.380 nan 0.000 0.503 287 T N -4.680 109.670 114.554 -0.339 0.000 2.989 287 T HA 0.285 4.631 4.350 -0.007 0.000 0.250 287 T C 1.405 175.880 174.700 -0.374 0.000 0.981 287 T CA 0.791 62.468 62.100 -0.704 0.000 0.980 287 T CB 0.649 68.789 68.868 -1.213 0.000 1.133 287 T HN 0.098 nan 8.240 nan 0.000 0.489 288 G N 1.887 110.586 108.800 -0.168 0.000 2.159 288 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.256 288 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.256 288 G C 0.018 174.965 174.900 0.079 0.000 0.977 288 G CA 0.420 45.535 45.100 0.026 0.000 0.652 288 G HN 0.684 nan 8.290 nan 0.000 0.531 289 L N -0.404 120.748 121.223 -0.119 0.000 2.475 289 L HA 0.761 5.097 4.340 -0.007 0.000 0.253 289 L C 0.920 177.809 176.870 0.031 0.000 1.198 289 L CA -0.644 54.129 54.840 -0.112 0.000 0.814 289 L CB 0.949 42.776 42.059 -0.387 0.000 1.134 289 L HN 0.252 nan 8.230 nan 0.000 0.478 290 I N -0.828 119.750 120.570 0.014 0.000 2.969 290 I HA 0.304 4.470 4.170 -0.007 0.000 0.307 290 I C -0.147 175.865 176.117 -0.176 0.000 1.149 290 I CA -0.384 60.720 61.300 -0.327 0.000 1.008 290 I CB 2.398 39.873 38.000 -0.876 0.000 1.232 290 I HN 0.761 nan 8.210 nan 0.000 0.435 291 S N 2.745 118.246 115.700 -0.331 0.000 2.617 291 S HA 0.215 4.681 4.470 -0.007 0.000 0.269 291 S C 0.475 174.892 174.600 -0.306 0.000 1.292 291 S CA -0.482 57.631 58.200 -0.146 0.000 1.010 291 S CB 1.361 64.550 63.200 -0.018 0.000 0.944 291 S HN 0.665 nan 8.310 nan 0.000 0.536 292 D N 0.269 120.549 120.400 -0.201 0.000 2.149 292 D HA 0.027 4.663 4.640 -0.007 0.000 0.194 292 D C -0.312 175.547 176.300 -0.735 0.000 1.001 292 D CA 1.663 55.429 54.000 -0.389 0.000 0.849 292 D CB -0.186 40.554 40.800 -0.101 0.000 0.939 292 D HN 0.532 nan 8.370 nan 0.000 0.449 293 F N -1.375 118.439 119.950 -0.226 0.000 2.576 293 F HA 0.489 5.012 4.527 -0.006 0.000 0.313 293 F C -0.229 175.344 175.800 -0.379 0.000 1.078 293 F CA -1.049 56.758 58.000 -0.322 0.000 0.921 293 F CB 1.979 40.714 39.000 -0.442 0.000 1.232 293 F HN -0.453 nan 8.300 nan 0.000 0.459 294 V N 2.910 122.728 119.914 -0.161 0.000 2.735 294 V HA 0.820 4.936 4.120 -0.007 0.000 0.310 294 V C -0.854 175.192 176.094 -0.081 0.000 1.061 294 V CA -0.832 61.385 62.300 -0.139 0.000 0.913 294 V CB 2.154 33.884 31.823 -0.155 0.000 1.005 294 V HN 0.675 nan 8.190 nan 0.000 0.428 295 V N 1.246 121.125 119.914 -0.059 0.000 3.130 295 V HA 0.826 4.942 4.120 -0.007 0.000 0.310 295 V C -0.466 175.643 176.094 0.025 0.000 1.158 295 V CA -0.989 61.294 62.300 -0.029 0.000 1.029 295 V CB 1.673 33.449 31.823 -0.079 0.000 1.057 295 V HN 0.916 nan 8.190 nan 0.000 0.436 296 K N 0.591 121.016 120.400 0.041 0.000 1.394 296 K HA -0.218 4.098 4.320 -0.007 0.000 0.710 296 K C -0.469 176.168 176.600 0.061 0.000 1.860 296 K CA 1.025 57.341 56.287 0.049 0.000 1.178 296 K CB -0.616 31.910 32.500 0.043 0.000 2.111 296 K HN 1.180 nan 8.250 nan 0.000 0.526 297 N N 1.095 119.830 118.700 0.057 0.000 2.503 297 N HA 0.319 5.055 4.740 -0.007 0.000 0.287 297 N C -2.926 172.618 175.510 0.057 0.000 1.096 297 N CA -1.219 51.868 53.050 0.061 0.000 0.936 297 N CB 1.491 40.005 38.487 0.045 0.000 1.570 297 N HN 0.287 nan 8.380 nan 0.000 0.504 298 P HA 0.195 nan 4.420 nan 0.000 0.267 298 P C -2.570 174.805 177.300 0.125 0.000 1.201 298 P CA -0.519 62.637 63.100 0.094 0.000 0.775 298 P CB 0.011 31.767 31.700 0.094 0.000 0.854 299 P HA 0.029 nan 4.420 nan 0.000 0.271 299 P C -0.971 176.460 177.300 0.219 0.000 1.216 299 P CA 0.080 63.308 63.100 0.213 0.000 0.776 299 P CB 0.758 32.635 31.700 0.295 0.000 0.881 300 Q N 3.202 123.057 119.800 0.092 0.000 2.501 300 Q HA 0.645 4.981 4.340 -0.007 0.000 0.288 300 Q C -2.976 172.953 176.000 -0.118 0.000 1.051 300 Q CA -2.689 52.945 55.803 -0.282 0.000 0.788 300 Q CB 1.788 30.374 28.738 -0.254 0.000 1.469 300 Q HN 0.210 nan 8.270 nan 0.000 0.416 301 P HA 0.084 nan 4.420 nan 0.000 0.271 301 P C -0.622 176.610 177.300 -0.115 0.000 1.216 301 P CA 0.233 63.297 63.100 -0.060 0.000 0.776 301 P CB 0.817 32.469 31.700 -0.081 0.000 0.881 302 A N 5.894 128.629 122.820 -0.142 0.000 2.386 302 A HA 0.409 4.725 4.320 -0.007 0.000 0.246 302 A C -1.833 175.698 177.584 -0.089 0.000 1.089 302 A CA -1.078 50.811 52.037 -0.247 0.000 0.790 302 A CB -1.290 17.333 19.000 -0.628 0.000 1.042 302 A HN 0.464 nan 8.150 nan 0.000 0.497 303 P HA 0.186 nan 4.420 nan 0.000 0.275 303 P C -0.754 176.590 177.300 0.073 0.000 1.266 303 P CA -0.348 62.778 63.100 0.043 0.000 0.793 303 P CB 0.476 32.221 31.700 0.075 0.000 1.074 304 K N 0.244 120.668 120.400 0.041 0.000 2.276 304 K HA 0.042 4.358 4.320 -0.007 0.000 0.259 304 K C 0.321 176.939 176.600 0.029 0.000 1.001 304 K CA 0.009 56.303 56.287 0.013 0.000 0.927 304 K CB -0.198 32.272 32.500 -0.050 0.000 0.969 304 K HN 0.468 nan 8.250 nan 0.000 0.490 305 D N 0.403 120.808 120.400 0.008 0.000 2.945 305 D HA -0.234 4.402 4.640 -0.007 0.000 0.225 305 D C -0.455 175.853 176.300 0.013 0.000 1.158 305 D CA 0.826 54.823 54.000 -0.005 0.000 0.805 305 D CB -1.495 39.282 40.800 -0.038 0.000 1.098 305 D HN 0.436 nan 8.370 nan 0.000 0.426 306 F N 1.026 120.913 119.950 -0.105 0.000 2.578 306 F HA 0.080 4.603 4.527 -0.007 0.000 0.381 306 F C 1.799 177.429 175.800 -0.284 0.000 1.069 306 F CA 0.216 58.095 58.000 -0.202 0.000 1.231 306 F CB 0.253 39.091 39.000 -0.270 0.000 1.086 306 F HN 0.129 nan 8.300 nan 0.000 0.564 307 L N 4.747 125.487 121.223 -0.804 0.000 4.367 307 L HA -0.391 3.945 4.340 -0.007 0.000 0.424 307 L C 0.280 176.958 176.870 -0.320 0.000 1.152 307 L CA 0.816 55.278 54.840 -0.630 0.000 0.974 307 L CB -2.066 39.569 42.059 -0.708 0.000 2.012 307 L HN 0.790 nan 8.230 nan 0.000 0.922 308 D N -1.273 118.998 120.400 -0.215 0.000 3.012 308 D HA -0.192 4.444 4.640 -0.007 0.000 0.222 308 D C 1.233 177.494 176.300 -0.065 0.000 1.167 308 D CA 1.509 55.438 54.000 -0.117 0.000 0.854 308 D CB -0.420 40.310 40.800 -0.117 0.000 1.107 308 D HN 0.664 nan 8.370 nan 0.000 0.421 309 E N -0.635 119.544 120.200 -0.034 0.000 2.076 309 E HA 0.023 4.370 4.350 -0.007 0.000 0.190 309 E C 0.928 177.585 176.600 0.094 0.000 0.979 309 E CA 1.304 57.734 56.400 0.050 0.000 0.807 309 E CB 0.174 29.967 29.700 0.156 0.000 0.761 309 E HN 0.465 nan 8.360 nan 0.000 0.454 310 S N -0.923 114.834 115.700 0.096 0.000 2.627 310 S HA 0.037 4.503 4.470 -0.007 0.000 0.268 310 S C 0.062 174.629 174.600 -0.054 0.000 1.130 310 S CA -0.690 57.551 58.200 0.068 0.000 0.819 310 S CB 0.940 64.280 63.200 0.234 0.000 1.100 310 S HN 0.206 nan 8.310 nan 0.000 0.465 311 E N -0.284 119.765 120.200 -0.252 0.000 2.482 311 E HA 0.020 4.366 4.350 -0.007 0.000 0.196 311 E C -0.223 176.025 176.600 -0.587 0.000 1.047 311 E CA 0.552 56.690 56.400 -0.437 0.000 0.869 311 E CB -0.472 28.867 29.700 -0.600 0.000 0.836 311 E HN 0.681 nan 8.360 nan 0.000 0.520 312 Y N 1.518 121.703 120.300 -0.192 0.000 2.708 312 Y HA 0.166 4.712 4.550 -0.007 0.000 0.287 312 Y C 1.635 177.510 175.900 -0.041 0.000 1.145 312 Y CA -0.021 57.927 58.100 -0.253 0.000 1.249 312 Y CB 0.311 38.305 38.460 -0.776 0.000 1.152 312 Y HN 0.143 nan 8.280 nan 0.000 0.532 313 T N -2.896 111.758 114.554 0.166 0.000 3.051 313 T HA -0.170 4.176 4.350 -0.007 0.000 0.269 313 T C 1.439 176.257 174.700 0.197 0.000 1.127 313 T CA 1.308 63.582 62.100 0.290 0.000 1.107 313 T CB -0.213 68.878 68.868 0.371 0.000 0.898 313 T HN 0.444 nan 8.240 nan 0.000 0.517 314 N N 1.670 120.451 118.700 0.135 0.000 2.336 314 N HA 0.299 5.035 4.740 -0.007 0.000 0.189 314 N C 0.433 176.021 175.510 0.131 0.000 1.113 314 N CA 0.148 53.255 53.050 0.095 0.000 0.858 314 N CB 0.085 38.613 38.487 0.069 0.000 0.970 314 N HN 0.610 nan 8.380 nan 0.000 0.471 315 A N 0.002 122.929 122.820 0.179 0.000 2.464 315 A HA 0.475 4.791 4.320 -0.007 0.000 0.268 315 A C -1.433 176.305 177.584 0.256 0.000 1.244 315 A CA -0.788 51.380 52.037 0.219 0.000 0.871 315 A CB 0.224 19.361 19.000 0.230 0.000 1.400 315 A HN 0.211 nan 8.150 nan 0.000 0.455 316 Y N 1.018 121.434 120.300 0.192 0.000 2.616 316 Y HA 0.435 4.981 4.550 -0.007 0.000 0.350 316 Y C -0.539 175.605 175.900 0.407 0.000 1.119 316 Y CA 0.448 58.676 58.100 0.214 0.000 1.467 316 Y CB -0.442 38.159 38.460 0.235 0.000 1.287 316 Y HN 0.602 nan 8.280 nan 0.000 0.504 317 Y N 2.625 122.905 120.300 -0.033 0.000 3.114 317 Y HA 0.177 4.723 4.550 -0.007 0.000 0.325 317 Y C 0.709 176.581 175.900 -0.046 0.000 1.397 317 Y CA -1.508 56.684 58.100 0.152 0.000 1.008 317 Y CB -0.125 38.504 38.460 0.281 0.000 1.338 317 Y HN 0.449 nan 8.280 nan 0.000 0.730 318 Y N 0.632 120.792 120.300 -0.235 0.000 2.256 318 Y HA -0.262 4.284 4.550 -0.007 0.000 0.288 318 Y C 2.224 177.950 175.900 -0.289 0.000 1.155 318 Y CA 1.957 59.875 58.100 -0.304 0.000 1.203 318 Y CB -0.130 38.176 38.460 -0.257 0.000 0.980 318 Y HN 0.483 nan 8.280 nan 0.000 0.530 319 N N -0.315 118.316 118.700 -0.116 0.000 2.109 319 N HA -0.130 4.606 4.740 -0.007 0.000 0.188 319 N C 2.044 177.284 175.510 -0.449 0.000 1.034 319 N CA 1.254 54.157 53.050 -0.245 0.000 0.846 319 N CB -0.468 37.798 38.487 -0.368 0.000 1.010 319 N HN 0.324 nan 8.380 nan 0.000 0.425 320 A N 1.326 123.817 122.820 -0.549 0.000 2.070 320 A HA -0.122 4.194 4.320 -0.007 0.000 0.220 320 A C 2.324 179.328 177.584 -0.966 0.000 1.159 320 A CA 1.698 53.314 52.037 -0.701 0.000 0.656 320 A CB -0.650 17.951 19.000 -0.665 0.000 0.800 320 A HN 0.460 nan 8.150 nan 0.000 0.453 321 S N 0.280 115.243 115.700 -1.228 0.000 2.420 321 S HA -0.246 4.220 4.470 -0.007 0.000 0.237 321 S C 1.799 175.888 174.600 -0.851 0.000 1.023 321 S CA 1.497 58.883 58.200 -1.357 0.000 0.991 321 S CB -0.471 61.467 63.200 -2.103 0.000 0.792 321 S HN 0.687 nan 8.310 nan 0.000 0.488 322 R N 0.366 120.402 120.500 -0.773 0.000 2.240 322 R HA 0.207 4.543 4.340 -0.007 0.000 0.203 322 R C 2.107 178.233 176.300 -0.290 0.000 1.011 322 R CA 0.701 56.384 56.100 -0.694 0.000 1.007 322 R CB -0.503 29.230 30.300 -0.946 0.000 0.911 322 R HN 0.317 nan 8.270 nan 0.000 0.468 323 V N 1.923 121.667 119.914 -0.283 0.000 2.282 323 V HA -0.205 3.911 4.120 -0.007 0.000 0.249 323 V C -0.835 175.229 176.094 -0.050 0.000 1.057 323 V CA 2.018 64.231 62.300 -0.145 0.000 1.032 323 V CB -1.070 30.692 31.823 -0.101 0.000 0.645 323 V HN 0.211 nan 8.190 nan 0.000 0.447 324 P HA -0.181 nan 4.420 nan 0.000 0.216 324 P C 1.850 179.139 177.300 -0.018 0.000 1.150 324 P CA 1.339 64.458 63.100 0.031 0.000 0.843 324 P CB -0.059 31.687 31.700 0.076 0.000 0.787 325 L N -0.892 120.305 121.223 -0.042 0.000 2.044 325 L HA -0.052 4.284 4.340 -0.007 0.000 0.205 325 L C 2.212 178.926 176.870 -0.261 0.000 1.075 325 L CA 1.837 56.596 54.840 -0.135 0.000 0.747 325 L CB -0.785 41.206 42.059 -0.113 0.000 0.903 325 L HN -0.249 nan 8.230 nan 0.000 0.435 326 R N 0.066 120.455 120.500 -0.185 0.000 2.105 326 R HA -0.108 4.228 4.340 -0.007 0.000 0.239 326 R C 2.136 178.297 176.300 -0.230 0.000 1.135 326 R CA 1.507 57.458 56.100 -0.248 0.000 0.967 326 R CB -0.950 29.242 30.300 -0.179 0.000 0.861 326 R HN 0.403 nan 8.270 nan 0.000 0.442 327 I N -0.276 120.206 120.570 -0.146 0.000 2.235 327 I HA -0.133 4.033 4.170 -0.007 0.000 0.241 327 I C 2.466 178.540 176.117 -0.072 0.000 1.085 327 I CA 0.682 61.925 61.300 -0.094 0.000 1.378 327 I CB -1.340 36.615 38.000 -0.076 0.000 1.076 327 I HN -0.090 nan 8.210 nan 0.000 0.415 328 V N 1.316 121.181 119.914 -0.081 0.000 2.453 328 V HA -0.297 3.819 4.120 -0.007 0.000 0.252 328 V C 2.576 178.610 176.094 -0.101 0.000 1.068 328 V CA 1.696 63.980 62.300 -0.027 0.000 1.070 328 V CB -0.291 31.549 31.823 0.028 0.000 0.664 328 V HN 0.325 nan 8.190 nan 0.000 0.461 329 M N -0.615 118.748 119.600 -0.396 0.000 2.267 329 M HA -0.169 4.307 4.480 -0.007 0.000 0.263 329 M C 1.847 177.975 176.300 -0.286 0.000 1.063 329 M CA 2.119 57.033 55.300 -0.643 0.000 1.090 329 M CB -0.492 31.493 32.600 -1.025 0.000 1.392 329 M HN 0.395 nan 8.290 nan 0.000 0.422 330 D N -0.301 120.040 120.400 -0.099 0.000 2.117 330 D HA -0.182 4.454 4.640 -0.007 0.000 0.198 330 D C 1.731 178.096 176.300 0.109 0.000 0.982 330 D CA 1.200 55.248 54.000 0.080 0.000 0.828 330 D CB -0.065 40.820 40.800 0.142 0.000 0.967 330 D HN 0.400 nan 8.370 nan 0.000 0.464 331 Y N 0.880 121.171 120.300 -0.014 0.000 2.163 331 Y HA -0.038 4.509 4.550 -0.005 0.000 0.288 331 Y C 2.116 177.985 175.900 -0.052 0.000 1.136 331 Y CA 1.909 59.998 58.100 -0.017 0.000 1.147 331 Y CB -0.696 37.754 38.460 -0.016 0.000 0.987 331 Y HN -0.010 nan 8.280 nan 0.000 0.509 332 A N 0.609 123.350 122.820 -0.133 0.000 1.865 332 A HA -0.231 4.085 4.320 -0.007 0.000 0.217 332 A C 2.264 179.463 177.584 -0.642 0.000 1.191 332 A CA 2.498 54.363 52.037 -0.286 0.000 0.623 332 A CB -0.802 18.223 19.000 0.043 0.000 0.826 332 A HN 0.595 nan 8.150 nan 0.000 0.444 333 M N -3.093 116.096 119.600 -0.686 0.000 2.388 333 M HA 0.061 4.537 4.480 -0.007 0.000 0.265 333 M C 0.811 176.620 176.300 -0.819 0.000 1.088 333 M CA 1.100 55.870 55.300 -0.884 0.000 1.134 333 M CB 0.164 32.265 32.600 -0.832 0.000 1.384 333 M HN 0.519 nan 8.290 nan 0.000 0.447 334 Y N -0.859 119.326 120.300 -0.192 0.000 2.626 334 Y HA 0.408 4.954 4.550 -0.007 0.000 0.248 334 Y C 1.395 177.217 175.900 -0.130 0.000 1.147 334 Y CA -0.067 57.971 58.100 -0.104 0.000 1.219 334 Y CB 0.444 38.879 38.460 -0.042 0.000 1.279 334 Y HN 0.329 nan 8.280 nan 0.000 0.541 335 G N 1.235 109.932 108.800 -0.172 0.000 2.187 335 G HA2 -0.385 3.571 3.960 -0.007 0.000 0.261 335 G HA3 -0.385 3.571 3.960 -0.007 0.000 0.261 335 G C 0.022 174.921 174.900 -0.001 0.000 1.000 335 G CA 0.515 45.462 45.100 -0.254 0.000 0.718 335 G HN 0.329 nan 8.290 nan 0.000 0.519 336 E N 0.762 121.011 120.200 0.081 0.000 2.383 336 E HA 0.299 4.645 4.350 -0.007 0.000 0.257 336 E C 1.707 178.387 176.600 0.134 0.000 1.079 336 E CA -0.088 56.350 56.400 0.063 0.000 0.934 336 E CB 0.370 30.079 29.700 0.014 0.000 0.978 336 E HN 0.267 nan 8.360 nan 0.000 0.462 337 K N 4.217 124.649 120.400 0.054 0.000 2.147 337 K HA -0.133 4.183 4.320 -0.007 0.000 0.205 337 K C 1.539 178.067 176.600 -0.121 0.000 1.049 337 K CA 1.073 57.368 56.287 0.015 0.000 0.936 337 K CB -0.053 32.438 32.500 -0.015 0.000 0.722 337 K HN 0.497 nan 8.250 nan 0.000 0.446 338 R N 0.484 120.829 120.500 -0.258 0.000 2.152 338 R HA -0.070 4.266 4.340 -0.007 0.000 0.232 338 R C 2.529 178.678 176.300 -0.252 0.000 1.117 338 R CA 1.189 57.066 56.100 -0.370 0.000 0.981 338 R CB -0.194 29.637 30.300 -0.782 0.000 0.870 338 R HN 0.127 nan 8.270 nan 0.000 0.451 339 S N 0.983 116.592 115.700 -0.152 0.000 2.371 339 S HA -0.152 4.314 4.470 -0.007 0.000 0.224 339 S C 1.938 176.496 174.600 -0.069 0.000 1.029 339 S CA 1.190 59.416 58.200 0.044 0.000 0.978 339 S CB 0.044 63.346 63.200 0.171 0.000 0.833 339 S HN 0.258 nan 8.310 nan 0.000 0.466 340 K N 0.495 120.775 120.400 -0.199 0.000 2.097 340 K HA -0.058 4.258 4.320 -0.007 0.000 0.206 340 K C 1.902 178.359 176.600 -0.239 0.000 1.049 340 K CA 1.595 57.631 56.287 -0.418 0.000 0.933 340 K CB -0.303 31.700 32.500 -0.828 0.000 0.717 340 K HN 0.311 nan 8.250 nan 0.000 0.442 341 V N 1.581 121.390 119.914 -0.176 0.000 2.261 341 V HA -0.274 3.842 4.120 -0.007 0.000 0.246 341 V C 2.321 178.360 176.094 -0.091 0.000 1.047 341 V CA 1.948 64.177 62.300 -0.119 0.000 1.015 341 V CB -0.344 31.422 31.823 -0.095 0.000 0.642 341 V HN 0.335 nan 8.190 nan 0.000 0.446 342 I N -0.083 120.425 120.570 -0.103 0.000 2.226 342 I HA -0.225 3.941 4.170 -0.007 0.000 0.245 342 I C 2.551 178.625 176.117 -0.071 0.000 1.100 342 I CA 1.605 62.830 61.300 -0.125 0.000 1.374 342 I CB -0.318 37.495 38.000 -0.313 0.000 1.057 342 I HN 0.264 nan 8.210 nan 0.000 0.413 343 S N 0.176 115.835 115.700 -0.068 0.000 2.355 343 S HA -0.186 4.281 4.470 -0.007 0.000 0.222 343 S C 1.661 176.251 174.600 -0.016 0.000 1.031 343 S CA 1.256 59.444 58.200 -0.020 0.000 0.993 343 S CB -0.292 62.892 63.200 -0.026 0.000 0.859 343 S HN 0.427 nan 8.310 nan 0.000 0.453 344 D N 1.031 121.394 120.400 -0.062 0.000 2.144 344 D HA -0.091 4.545 4.640 -0.007 0.000 0.199 344 D C 1.915 178.189 176.300 -0.044 0.000 0.984 344 D CA 0.947 54.908 54.000 -0.064 0.000 0.834 344 D CB -0.155 40.589 40.800 -0.093 0.000 0.955 344 D HN 0.371 nan 8.370 nan 0.000 0.465 345 K N 0.666 121.051 120.400 -0.025 0.000 2.026 345 K HA -0.103 4.213 4.320 -0.007 0.000 0.208 345 K C 2.043 178.665 176.600 0.036 0.000 1.048 345 K CA 0.860 57.146 56.287 -0.001 0.000 0.929 345 K CB 0.041 32.545 32.500 0.007 0.000 0.713 345 K HN -0.102 nan 8.250 nan 0.000 0.439 346 V N 0.604 120.552 119.914 0.057 0.000 2.307 346 V HA -0.223 3.893 4.120 -0.007 0.000 0.245 346 V C 2.410 178.559 176.094 0.092 0.000 1.045 346 V CA 2.031 64.406 62.300 0.124 0.000 1.024 346 V CB -0.450 31.480 31.823 0.179 0.000 0.651 346 V HN 0.477 nan 8.190 nan 0.000 0.449 347 S N -0.125 115.591 115.700 0.026 0.000 2.353 347 S HA -0.232 4.234 4.470 -0.007 0.000 0.222 347 S C 2.240 176.670 174.600 -0.284 0.000 1.035 347 S CA 2.296 60.439 58.200 -0.095 0.000 1.025 347 S CB -0.354 62.817 63.200 -0.048 0.000 0.902 347 S HN 0.613 nan 8.310 nan 0.000 0.440 348 S N 0.104 115.690 115.700 -0.190 0.000 2.382 348 S HA -0.109 4.357 4.470 -0.007 0.000 0.228 348 S C 1.211 175.656 174.600 -0.258 0.000 1.027 348 S CA 1.331 59.390 58.200 -0.235 0.000 0.991 348 S CB -0.579 62.541 63.200 -0.134 0.000 0.823 348 S HN 0.823 nan 8.310 nan 0.000 0.469 349 W N 2.125 123.244 121.300 -0.301 0.000 2.354 349 W HA -0.114 4.541 4.660 -0.007 0.000 0.315 349 W C 1.831 178.094 176.519 -0.427 0.000 1.206 349 W CA 0.917 58.074 57.345 -0.313 0.000 1.290 349 W CB -0.728 28.564 29.460 -0.280 0.000 1.152 349 W HN 0.231 nan 8.180 nan 0.000 0.489 350 I N 1.443 121.423 120.570 -0.984 0.000 2.286 350 I HA -0.298 3.868 4.170 -0.007 0.000 0.248 350 I C 2.444 177.887 176.117 -1.122 0.000 1.115 350 I CA 1.971 62.387 61.300 -1.474 0.000 1.392 350 I CB -0.815 36.394 38.000 -1.318 0.000 1.065 350 I HN 0.211 nan 8.210 nan 0.000 0.418 351 Q N -0.301 118.850 119.800 -1.081 0.000 2.050 351 Q HA -0.256 4.080 4.340 -0.007 0.000 0.202 351 Q C 2.080 177.666 176.000 -0.689 0.000 0.980 351 Q CA 1.967 57.071 55.803 -1.165 0.000 0.840 351 Q CB -0.396 27.670 28.738 -1.121 0.000 0.898 351 Q HN 0.577 nan 8.270 nan 0.000 0.424 352 N N 0.844 119.192 118.700 -0.586 0.000 2.188 352 N HA -0.183 4.553 4.740 -0.007 0.000 0.184 352 N C 1.560 176.815 175.510 -0.425 0.000 1.018 352 N CA 1.200 54.004 53.050 -0.409 0.000 0.858 352 N CB 0.042 38.340 38.487 -0.316 0.000 0.989 352 N HN -0.051 nan 8.380 nan 0.000 0.426 353 K N -0.257 119.747 120.400 -0.660 0.000 2.103 353 K HA -0.051 4.265 4.320 -0.007 0.000 0.207 353 K C 1.402 177.777 176.600 -0.374 0.000 1.048 353 K CA 1.966 57.886 56.287 -0.610 0.000 0.930 353 K CB -0.655 31.159 32.500 -1.143 0.000 0.716 353 K HN 0.392 nan 8.250 nan 0.000 0.444 354 T N -2.864 111.469 114.554 -0.369 0.000 3.105 354 T HA 0.134 4.480 4.350 -0.007 0.000 0.253 354 T C 0.226 174.863 174.700 -0.104 0.000 1.047 354 T CA 0.226 62.223 62.100 -0.173 0.000 0.944 354 T CB -0.419 68.401 68.868 -0.081 0.000 1.016 354 T HN 0.380 nan 8.240 nan 0.000 0.544 355 N N 1.247 119.851 118.700 -0.160 0.000 2.727 355 N HA -0.173 4.563 4.740 -0.007 0.000 0.249 355 N C 1.012 176.502 175.510 -0.033 0.000 1.048 355 N CA 1.331 54.320 53.050 -0.103 0.000 0.714 355 N CB -1.600 36.852 38.487 -0.060 0.000 0.959 355 N HN 1.109 nan 8.380 nan 0.000 0.544 356 G N -0.881 107.900 108.800 -0.032 0.000 2.155 356 G HA2 -0.352 3.604 3.960 -0.007 0.000 0.257 356 G HA3 -0.352 3.604 3.960 -0.007 0.000 0.257 356 G C -0.189 174.940 174.900 0.382 0.000 0.983 356 G CA 0.295 45.517 45.100 0.205 0.000 0.676 356 G HN 0.789 nan 8.290 nan 0.000 0.528 357 N N 0.589 119.452 118.700 0.273 0.000 2.558 357 N HA 0.380 5.116 4.740 -0.007 0.000 0.242 357 N C -0.625 174.931 175.510 0.076 0.000 0.979 357 N CA -1.867 51.266 53.050 0.139 0.000 0.931 357 N CB 1.871 40.398 38.487 0.067 0.000 1.122 357 N HN 0.064 nan 8.380 nan 0.000 0.508 358 P HA -0.158 nan 4.420 nan 0.000 0.218 358 P C 1.018 178.068 177.300 -0.417 0.000 1.146 358 P CA 1.095 63.959 63.100 -0.395 0.000 0.813 358 P CB 0.196 31.466 31.700 -0.716 0.000 0.778 359 S N -1.132 114.411 115.700 -0.262 0.000 2.507 359 S HA -0.017 4.449 4.470 -0.007 0.000 0.235 359 S C 1.641 176.204 174.600 -0.062 0.000 0.988 359 S CA 0.517 58.627 58.200 -0.150 0.000 0.944 359 S CB -0.651 62.616 63.200 0.111 0.000 0.762 359 S HN 0.039 nan 8.310 nan 0.000 0.526 360 K N 0.882 121.251 120.400 -0.051 0.000 2.393 360 K HA 0.365 4.681 4.320 -0.007 0.000 0.193 360 K C 0.402 176.996 176.600 -0.009 0.000 1.026 360 K CA -0.137 56.143 56.287 -0.011 0.000 1.064 360 K CB -0.190 32.311 32.500 0.001 0.000 0.833 360 K HN 0.514 nan 8.250 nan 0.000 0.521 361 I N 2.472 123.020 120.570 -0.036 0.000 2.648 361 I HA -0.057 4.109 4.170 -0.007 0.000 0.284 361 I C 0.651 176.751 176.117 -0.028 0.000 1.153 361 I CA -0.368 60.967 61.300 0.059 0.000 1.426 361 I CB 0.662 38.713 38.000 0.086 0.000 1.381 361 I HN -0.223 nan 8.210 nan 0.000 0.571 362 V N 2.326 122.199 119.914 -0.069 0.000 3.093 362 V HA 0.429 4.545 4.120 -0.007 0.000 0.320 362 V C -0.207 175.468 176.094 -0.698 0.000 1.093 362 V CA -0.925 61.163 62.300 -0.352 0.000 1.016 362 V CB 1.794 33.394 31.823 -0.372 0.000 1.096 362 V HN 0.765 nan 8.190 nan 0.000 0.452 363 D N 0.757 120.629 120.400 -0.879 0.000 2.619 363 D HA 0.513 5.149 4.640 -0.007 0.000 0.224 363 D C 0.317 175.810 176.300 -1.345 0.000 1.133 363 D CA 0.529 53.525 54.000 -1.674 0.000 1.017 363 D CB -0.019 40.160 40.800 -1.034 0.000 1.077 363 D HN 1.579 nan 8.370 nan 0.000 0.503 364 G N 0.403 108.519 108.800 -1.140 0.000 2.634 364 G HA2 0.212 4.168 3.960 -0.007 0.000 0.568 364 G HA3 0.212 4.168 3.960 -0.007 0.000 0.568 364 G C -1.833 172.894 174.900 -0.288 0.000 1.495 364 G CA -1.214 43.759 45.100 -0.211 0.000 0.903 364 G HN 0.193 nan 8.290 nan 0.000 0.646 365 Y N 1.030 121.523 120.300 0.322 0.000 2.534 365 Y HA 0.596 5.142 4.550 -0.007 0.000 0.345 365 Y C 0.341 176.350 175.900 0.182 0.000 1.031 365 Y CA -1.129 57.117 58.100 0.243 0.000 1.022 365 Y CB 1.941 40.596 38.460 0.325 0.000 1.292 365 Y HN 0.536 nan 8.280 nan 0.000 0.459 366 Q N 1.802 121.763 119.800 0.269 0.000 2.368 366 Q HA 0.238 4.574 4.340 -0.007 0.000 0.237 366 Q C 1.069 177.151 176.000 0.137 0.000 0.987 366 Q CA -0.108 55.801 55.803 0.177 0.000 0.896 366 Q CB 1.132 29.949 28.738 0.131 0.000 1.241 366 Q HN 0.856 nan 8.270 nan 0.000 0.485 367 L N 1.194 122.479 121.223 0.103 0.000 2.261 367 L HA -0.237 4.099 4.340 -0.007 0.000 0.216 367 L C 1.493 178.314 176.870 -0.082 0.000 1.114 367 L CA 1.147 56.004 54.840 0.027 0.000 0.777 367 L CB -0.496 41.620 42.059 0.095 0.000 0.910 367 L HN 0.612 nan 8.230 nan 0.000 0.440 368 N N 0.001 118.685 118.700 -0.027 0.000 2.398 368 N HA 0.017 4.753 4.740 -0.007 0.000 0.188 368 N C 1.217 176.699 175.510 -0.046 0.000 1.122 368 N CA 0.838 53.858 53.050 -0.049 0.000 0.866 368 N CB 0.379 38.870 38.487 0.007 0.000 0.970 368 N HN 0.234 nan 8.380 nan 0.000 0.462 369 G N -1.333 107.435 108.800 -0.054 0.000 2.176 369 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.232 369 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.232 369 G C -0.171 174.957 174.900 0.380 0.000 0.986 369 G CA 0.151 45.330 45.100 0.131 0.000 0.643 369 G HN 0.415 nan 8.290 nan 0.000 0.522 370 S N 1.203 117.056 115.700 0.255 0.000 2.549 370 S HA 0.430 4.896 4.470 -0.007 0.000 0.279 370 S C 0.528 175.289 174.600 0.268 0.000 1.321 370 S CA -0.448 57.892 58.200 0.234 0.000 1.054 370 S CB 0.605 63.886 63.200 0.137 0.000 0.899 370 S HN 0.441 nan 8.310 nan 0.000 0.497 371 N N 1.828 120.646 118.700 0.197 0.000 2.458 371 N HA 0.167 4.903 4.740 -0.007 0.000 0.258 371 N C 0.637 176.099 175.510 -0.080 0.000 1.219 371 N CA 0.257 53.315 53.050 0.013 0.000 0.902 371 N CB 0.299 38.781 38.487 -0.009 0.000 1.076 371 N HN 0.522 nan 8.380 nan 0.000 0.455 372 I N -0.308 120.128 120.570 -0.224 0.000 3.873 372 I HA 0.200 4.366 4.170 -0.007 0.000 0.284 372 I C 1.461 177.450 176.117 -0.214 0.000 1.186 372 I CA 0.029 61.167 61.300 -0.269 0.000 1.362 372 I CB -0.186 37.541 38.000 -0.456 0.000 1.432 372 I HN 0.495 nan 8.210 nan 0.000 0.454 373 G N 0.429 109.063 108.800 -0.277 0.000 2.653 373 G HA2 0.236 4.192 3.960 -0.007 0.000 0.265 373 G HA3 0.236 4.192 3.960 -0.007 0.000 0.265 373 G C 0.677 175.507 174.900 -0.117 0.000 1.237 373 G CA 0.509 45.489 45.100 -0.200 0.000 0.946 373 G HN 0.353 nan 8.290 nan 0.000 0.522 374 S N -2.160 113.542 115.700 0.004 0.000 2.679 374 S HA 0.298 4.764 4.470 -0.007 0.000 0.258 374 S C -0.011 174.692 174.600 0.172 0.000 1.068 374 S CA 0.027 58.274 58.200 0.079 0.000 1.115 374 S CB -0.073 63.200 63.200 0.121 0.000 1.078 374 S HN 1.098 nan 8.310 nan 0.000 0.603 375 Y N 0.024 120.302 120.300 -0.035 0.000 2.625 375 Y HA 0.848 5.394 4.550 -0.006 0.000 0.338 375 Y C -3.464 172.444 175.900 0.013 0.000 1.123 375 Y CA -2.467 55.644 58.100 0.019 0.000 1.046 375 Y CB 1.085 39.588 38.460 0.072 0.000 1.299 375 Y HN -0.163 nan 8.280 nan 0.000 0.464 376 P HA 0.198 nan 4.420 nan 0.000 0.293 376 P C -0.897 176.384 177.300 -0.032 0.000 1.313 376 P CA 0.045 63.056 63.100 -0.147 0.000 0.787 376 P CB 1.770 33.462 31.700 -0.014 0.000 0.910 377 T N 1.686 116.143 114.554 -0.162 0.000 2.876 377 T HA 0.489 4.835 4.350 -0.007 0.000 0.289 377 T C 1.393 176.266 174.700 0.289 0.000 1.014 377 T CA -0.175 62.014 62.100 0.147 0.000 0.986 377 T CB 1.101 69.953 68.868 -0.026 0.000 1.021 377 T HN 0.243 nan 8.240 nan 0.000 0.458 378 A N 3.503 126.595 122.820 0.453 0.000 1.948 378 A HA -0.051 4.265 4.320 -0.007 0.000 0.220 378 A C 2.349 180.005 177.584 0.120 0.000 1.177 378 A CA 2.193 54.448 52.037 0.363 0.000 0.636 378 A CB -1.071 18.104 19.000 0.292 0.000 0.815 378 A HN 0.791 nan 8.150 nan 0.000 0.449 379 V N -1.749 118.172 119.914 0.012 0.000 2.720 379 V HA -0.178 3.938 4.120 -0.007 0.000 0.256 379 V C 2.038 177.907 176.094 -0.374 0.000 1.082 379 V CA 2.080 64.226 62.300 -0.257 0.000 1.101 379 V CB -0.607 30.904 31.823 -0.521 0.000 0.693 379 V HN 0.559 nan 8.190 nan 0.000 0.479 380 F N -1.293 118.509 119.950 -0.246 0.000 2.243 380 F HA 0.069 4.592 4.527 -0.006 0.000 0.287 380 F C 2.182 177.867 175.800 -0.192 0.000 1.067 380 F CA 1.676 59.510 58.000 -0.277 0.000 1.304 380 F CB -0.478 38.405 39.000 -0.194 0.000 1.087 380 F HN -0.079 nan 8.300 nan 0.000 0.513 381 V N -0.516 119.453 119.914 0.091 0.000 2.233 381 V HA -0.299 3.817 4.120 -0.007 0.000 0.247 381 V C 2.320 178.449 176.094 0.057 0.000 1.050 381 V CA 2.299 64.596 62.300 -0.006 0.000 1.010 381 V CB -1.074 30.401 31.823 -0.579 0.000 0.637 381 V HN 0.274 nan 8.190 nan 0.000 0.444 382 S N 0.141 115.882 115.700 0.068 0.000 2.365 382 S HA -0.145 4.321 4.470 -0.007 0.000 0.225 382 S C 0.005 174.662 174.600 0.096 0.000 1.039 382 S CA 2.198 60.456 58.200 0.097 0.000 1.033 382 S CB -1.397 61.857 63.200 0.089 0.000 0.887 382 S HN 0.494 nan 8.310 nan 0.000 0.447 383 P HA -0.028 nan 4.420 nan 0.000 0.218 383 P C 1.031 178.408 177.300 0.129 0.000 1.149 383 P CA 0.953 64.070 63.100 0.030 0.000 0.817 383 P CB -0.118 31.531 31.700 -0.086 0.000 0.785 384 F N -1.091 118.959 119.950 0.167 0.000 2.171 384 F HA -0.179 4.343 4.527 -0.007 0.000 0.300 384 F C 2.055 178.029 175.800 0.290 0.000 1.090 384 F CA 0.304 58.441 58.000 0.228 0.000 1.293 384 F CB -0.335 38.825 39.000 0.266 0.000 1.013 384 F HN -0.141 nan 8.300 nan 0.000 0.486 385 I N 0.173 120.973 120.570 0.384 0.000 2.233 385 I HA -0.216 3.950 4.170 -0.007 0.000 0.243 385 I C 2.748 179.020 176.117 0.259 0.000 1.093 385 I CA 1.357 62.812 61.300 0.257 0.000 1.380 385 I CB -1.887 36.152 38.000 0.065 0.000 1.067 385 I HN 0.012 nan 8.210 nan 0.000 0.413 386 A N 1.049 124.005 122.820 0.226 0.000 1.940 386 A HA -0.119 4.197 4.320 -0.007 0.000 0.219 386 A C 2.435 180.157 177.584 0.230 0.000 1.176 386 A CA 1.890 54.067 52.037 0.234 0.000 0.631 386 A CB -0.780 18.355 19.000 0.224 0.000 0.814 386 A HN 0.413 nan 8.150 nan 0.000 0.446 387 A N -0.754 122.200 122.820 0.223 0.000 2.216 387 A HA 0.091 4.407 4.320 -0.007 0.000 0.214 387 A C 1.997 179.683 177.584 0.171 0.000 1.160 387 A CA 1.531 53.679 52.037 0.184 0.000 0.725 387 A CB -0.442 18.686 19.000 0.213 0.000 0.784 387 A HN 0.417 nan 8.150 nan 0.000 0.472 388 S N -0.335 115.502 115.700 0.228 0.000 2.556 388 S HA 0.089 4.555 4.470 -0.007 0.000 0.216 388 S C 1.448 176.142 174.600 0.156 0.000 0.970 388 S CA 0.385 58.707 58.200 0.203 0.000 0.912 388 S CB -0.316 63.125 63.200 0.401 0.000 0.790 388 S HN 0.807 nan 8.310 nan 0.000 0.504 389 I N 0.891 121.552 120.570 0.151 0.000 3.291 389 I HA 0.010 4.176 4.170 -0.007 0.000 0.279 389 I C 1.960 178.141 176.117 0.107 0.000 1.294 389 I CA 1.082 62.451 61.300 0.116 0.000 1.428 389 I CB -0.796 37.269 38.000 0.107 0.000 1.070 389 I HN 0.191 nan 8.210 nan 0.000 0.478 390 T N -2.326 112.278 114.554 0.084 0.000 3.100 390 T HA 0.187 4.533 4.350 -0.007 0.000 0.253 390 T C 0.696 175.395 174.700 -0.001 0.000 1.118 390 T CA -0.089 62.040 62.100 0.048 0.000 1.058 390 T CB -0.235 68.516 68.868 -0.193 0.000 0.953 390 T HN 0.274 nan 8.240 nan 0.000 0.515 391 S N 1.505 117.207 115.700 0.004 0.000 2.552 391 S HA 0.423 4.890 4.470 -0.007 0.000 0.314 391 S C 1.101 175.708 174.600 0.012 0.000 1.099 391 S CA -0.495 57.700 58.200 -0.008 0.000 1.070 391 S CB 1.788 64.968 63.200 -0.034 0.000 0.998 391 S HN 0.529 nan 8.310 nan 0.000 0.474 392 S N 2.808 118.514 115.700 0.011 0.000 2.469 392 S HA -0.185 4.281 4.470 -0.007 0.000 0.238 392 S C 1.209 175.813 174.600 0.007 0.000 0.998 392 S CA 1.430 59.636 58.200 0.010 0.000 0.957 392 S CB -0.625 62.580 63.200 0.008 0.000 0.764 392 S HN 0.809 nan 8.310 nan 0.000 0.514 393 N N 1.489 120.188 118.700 -0.001 0.000 2.521 393 N HA 0.054 4.790 4.740 -0.007 0.000 0.188 393 N C 0.479 175.991 175.510 0.004 0.000 1.146 393 N CA 0.254 53.301 53.050 -0.005 0.000 0.893 393 N CB -0.468 38.007 38.487 -0.019 0.000 0.975 393 N HN 0.321 nan 8.380 nan 0.000 0.451 394 N N -0.038 118.678 118.700 0.026 0.000 2.214 394 N HA -0.008 4.728 4.740 -0.007 0.000 0.214 394 N C 0.960 176.542 175.510 0.120 0.000 1.132 394 N CA 0.011 53.108 53.050 0.078 0.000 0.856 394 N CB 0.439 38.985 38.487 0.098 0.000 1.020 394 N HN 0.277 nan 8.380 nan 0.000 0.509 395 Q N 1.827 121.657 119.800 0.050 0.000 2.077 395 Q HA -0.135 4.201 4.340 -0.007 0.000 0.206 395 Q C 1.920 177.914 176.000 -0.009 0.000 0.989 395 Q CA 1.739 57.545 55.803 0.004 0.000 0.853 395 Q CB 0.005 28.722 28.738 -0.035 0.000 0.907 395 Q HN 0.294 nan 8.270 nan 0.000 0.418 396 K N -0.948 119.466 120.400 0.024 0.000 2.057 396 K HA -0.170 4.146 4.320 -0.007 0.000 0.207 396 K C 2.018 178.679 176.600 0.103 0.000 1.049 396 K CA 1.325 57.629 56.287 0.028 0.000 0.931 396 K CB -0.632 31.905 32.500 0.061 0.000 0.714 396 K HN 0.527 nan 8.250 nan 0.000 0.440 397 W N 1.324 122.606 121.300 -0.030 0.000 2.358 397 W HA -0.195 4.461 4.660 -0.007 0.000 0.303 397 W C 1.380 177.907 176.519 0.014 0.000 1.208 397 W CA 1.172 58.507 57.345 -0.017 0.000 1.274 397 W CB -0.194 29.244 29.460 -0.037 0.000 1.138 397 W HN -0.091 nan 8.180 nan 0.000 0.515 398 V N 2.036 121.993 119.914 0.073 0.000 2.407 398 V HA -0.343 3.773 4.120 -0.007 0.000 0.248 398 V C 2.237 178.318 176.094 -0.021 0.000 1.055 398 V CA 2.182 64.473 62.300 -0.014 0.000 1.049 398 V CB -0.969 30.881 31.823 0.045 0.000 0.662 398 V HN 0.165 nan 8.190 nan 0.000 0.455 399 N N 0.182 118.866 118.700 -0.026 0.000 2.142 399 N HA -0.108 4.628 4.740 -0.007 0.000 0.186 399 N C 2.101 177.648 175.510 0.061 0.000 1.023 399 N CA 1.721 54.778 53.050 0.012 0.000 0.852 399 N CB -0.372 38.051 38.487 -0.107 0.000 0.998 399 N HN 0.389 nan 8.380 nan 0.000 0.424 400 S N 0.020 115.706 115.700 -0.024 0.000 2.383 400 S HA -0.033 4.433 4.470 -0.007 0.000 0.227 400 S C 2.039 176.588 174.600 -0.086 0.000 1.026 400 S CA 1.154 59.329 58.200 -0.043 0.000 0.981 400 S CB -0.604 62.545 63.200 -0.084 0.000 0.818 400 S HN 0.529 nan 8.310 nan 0.000 0.472 401 G N 0.679 109.331 108.800 -0.247 0.000 2.402 401 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.216 401 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.216 401 G C 1.198 176.142 174.900 0.073 0.000 1.162 401 G CA 0.501 45.470 45.100 -0.218 0.000 0.777 401 G HN 0.599 nan 8.290 nan 0.000 0.539 402 W N 1.529 122.792 121.300 -0.062 0.000 2.358 402 W HA -0.140 4.517 4.660 -0.005 0.000 0.303 402 W C 1.823 178.360 176.519 0.030 0.000 1.208 402 W CA 1.617 58.956 57.345 -0.009 0.000 1.274 402 W CB -0.174 29.270 29.460 -0.027 0.000 1.138 402 W HN 0.352 nan 8.180 nan 0.000 0.515 403 D N -0.731 119.661 120.400 -0.013 0.000 2.144 403 D HA -0.261 4.375 4.640 -0.007 0.000 0.199 403 D C 1.912 178.143 176.300 -0.114 0.000 0.984 403 D CA 1.828 55.764 54.000 -0.107 0.000 0.834 403 D CB -0.876 39.946 40.800 0.036 0.000 0.955 403 D HN 0.227 nan 8.370 nan 0.000 0.465 404 W N 0.871 122.065 121.300 -0.176 0.000 2.409 404 W HA -0.102 4.554 4.660 -0.007 0.000 0.299 404 W C 2.280 178.702 176.519 -0.162 0.000 1.203 404 W CA 2.066 59.327 57.345 -0.139 0.000 1.298 404 W CB -0.208 29.179 29.460 -0.121 0.000 1.127 404 W HN 0.082 nan 8.180 nan 0.000 0.528 405 M N 0.923 120.546 119.600 0.040 0.000 2.394 405 M HA 0.046 4.522 4.480 -0.007 0.000 0.266 405 M C 1.900 177.957 176.300 -0.405 0.000 1.098 405 M CA 1.761 56.990 55.300 -0.117 0.000 1.149 405 M CB -0.886 31.767 32.600 0.087 0.000 1.369 405 M HN -0.019 nan 8.290 nan 0.000 0.450 406 K N 0.709 120.694 120.400 -0.692 0.000 2.189 406 K HA -0.158 4.158 4.320 -0.007 0.000 0.207 406 K C 0.408 176.836 176.600 -0.286 0.000 1.046 406 K CA 2.068 57.873 56.287 -0.804 0.000 0.928 406 K CB -0.680 31.096 32.500 -1.206 0.000 0.720 406 K HN 0.459 nan 8.250 nan 0.000 0.458 407 N N 0.437 119.015 118.700 -0.203 0.000 2.241 407 N HA 0.049 4.785 4.740 -0.007 0.000 0.238 407 N C -0.968 174.523 175.510 -0.031 0.000 1.244 407 N CA -0.220 52.813 53.050 -0.029 0.000 0.880 407 N CB 0.988 39.421 38.487 -0.090 0.000 1.179 407 N HN 0.080 nan 8.380 nan 0.000 0.513 408 K N 1.746 122.094 120.400 -0.087 0.000 2.338 408 K HA 0.190 4.506 4.320 -0.007 0.000 0.290 408 K C -0.387 176.281 176.600 0.113 0.000 1.069 408 K CA 0.134 56.319 56.287 -0.170 0.000 0.941 408 K CB 0.180 32.359 32.500 -0.535 0.000 1.023 408 K HN -0.013 nan 8.250 nan 0.000 0.477 409 R N 3.292 123.822 120.500 0.050 0.000 2.494 409 R HA 0.280 4.616 4.340 -0.007 0.000 0.305 409 R C 0.080 176.448 176.300 0.114 0.000 0.959 409 R CA -0.539 55.618 56.100 0.095 0.000 0.864 409 R CB 1.760 32.054 30.300 -0.011 0.000 1.159 409 R HN 0.828 nan 8.270 nan 0.000 0.446 410 E N 1.724 122.039 120.200 0.193 0.000 3.902 410 E HA 0.100 4.446 4.350 -0.007 0.000 0.247 410 E C -0.616 176.139 176.600 0.259 0.000 1.284 410 E CA 0.065 56.590 56.400 0.208 0.000 1.773 410 E CB 0.649 30.500 29.700 0.252 0.000 1.684 410 E HN 0.442 nan 8.360 nan 0.000 0.762 411 R N -1.228 119.463 120.500 0.318 0.000 2.781 411 R HA 0.223 4.559 4.340 -0.007 0.000 0.268 411 R C 0.463 176.956 176.300 0.323 0.000 1.047 411 R CA -0.238 56.092 56.100 0.383 0.000 0.925 411 R CB -0.801 29.701 30.300 0.337 0.000 1.246 411 R HN 0.122 nan 8.270 nan 0.000 0.456 412 Y N 0.608 121.025 120.300 0.195 0.000 2.040 412 Y HA -0.225 4.321 4.550 -0.007 0.000 0.275 412 Y C 1.446 177.405 175.900 0.098 0.000 1.171 412 Y CA 2.090 60.087 58.100 -0.173 0.000 1.123 412 Y CB -0.469 38.027 38.460 0.061 0.000 0.963 412 Y HN 0.543 nan 8.280 nan 0.000 0.493 413 F N 0.638 120.312 119.950 -0.461 0.000 2.051 413 F HA -0.183 4.340 4.527 -0.006 0.000 0.296 413 F C 2.683 178.368 175.800 -0.191 0.000 1.122 413 F CA 2.180 59.904 58.000 -0.461 0.000 1.201 413 F CB -1.103 37.880 39.000 -0.029 0.000 0.978 413 F HN 0.119 nan 8.300 nan 0.000 0.472 414 S N -0.026 115.693 115.700 0.031 0.000 2.368 414 S HA -0.183 4.283 4.470 -0.007 0.000 0.224 414 S C 1.585 176.197 174.600 0.020 0.000 1.029 414 S CA 1.440 59.639 58.200 -0.001 0.000 0.988 414 S CB -0.452 62.864 63.200 0.195 0.000 0.838 414 S HN 0.399 nan 8.310 nan 0.000 0.462 415 D N 1.263 121.730 120.400 0.112 0.000 2.104 415 D HA -0.050 4.586 4.640 -0.007 0.000 0.194 415 D C 2.215 178.629 176.300 0.190 0.000 0.994 415 D CA 1.243 55.411 54.000 0.280 0.000 0.830 415 D CB -0.485 40.536 40.800 0.369 0.000 0.959 415 D HN 0.230 nan 8.370 nan 0.000 0.452 416 S N -0.629 115.075 115.700 0.006 0.000 2.356 416 S HA -0.176 4.290 4.470 -0.007 0.000 0.223 416 S C 1.867 176.261 174.600 -0.343 0.000 1.032 416 S CA 0.672 58.817 58.200 -0.091 0.000 1.005 416 S CB -0.417 62.788 63.200 0.009 0.000 0.867 416 S HN 0.303 nan 8.310 nan 0.000 0.449 417 Y N 2.546 122.500 120.300 -0.578 0.000 2.314 417 Y HA -0.046 4.501 4.550 -0.006 0.000 0.293 417 Y C 2.291 177.977 175.900 -0.356 0.000 1.129 417 Y CA 0.981 58.711 58.100 -0.617 0.000 1.201 417 Y CB -0.423 37.585 38.460 -0.753 0.000 0.999 417 Y HN 0.212 nan 8.280 nan 0.000 0.541 418 N N 0.123 118.709 118.700 -0.190 0.000 2.120 418 N HA -0.176 4.560 4.740 -0.007 0.000 0.188 418 N C 1.800 177.112 175.510 -0.330 0.000 1.024 418 N CA 1.321 54.250 53.050 -0.201 0.000 0.852 418 N CB -0.539 37.863 38.487 -0.142 0.000 1.003 418 N HN 0.356 nan 8.380 nan 0.000 0.424 419 L N 0.569 121.590 121.223 -0.337 0.000 2.046 419 L HA 0.023 4.359 4.340 -0.007 0.000 0.208 419 L C 1.937 178.665 176.870 -0.237 0.000 1.077 419 L CA 1.419 56.071 54.840 -0.313 0.000 0.747 419 L CB -0.768 41.157 42.059 -0.222 0.000 0.896 419 L HN 0.276 nan 8.230 nan 0.000 0.432 420 L N -1.278 119.759 121.223 -0.309 0.000 2.046 420 L HA -0.207 4.129 4.340 -0.007 0.000 0.208 420 L C 2.313 179.164 176.870 -0.032 0.000 1.077 420 L CA 1.731 56.451 54.840 -0.200 0.000 0.747 420 L CB -1.007 40.827 42.059 -0.376 0.000 0.896 420 L HN 0.269 nan 8.230 nan 0.000 0.432 421 T N -0.401 114.039 114.554 -0.191 0.000 2.708 421 T HA -0.196 4.150 4.350 -0.007 0.000 0.266 421 T C 1.933 176.706 174.700 0.121 0.000 1.037 421 T CA 1.433 63.512 62.100 -0.035 0.000 1.146 421 T CB -0.184 68.637 68.868 -0.079 0.000 0.865 421 T HN 0.209 nan 8.240 nan 0.000 0.435 422 M N 0.437 120.075 119.600 0.062 0.000 2.108 422 M HA -0.026 4.450 4.480 -0.007 0.000 0.261 422 M C 2.236 178.649 176.300 0.189 0.000 1.066 422 M CA 1.523 56.938 55.300 0.190 0.000 1.107 422 M CB -0.622 32.026 32.600 0.082 0.000 1.356 422 M HN 0.173 nan 8.290 nan 0.000 0.406 423 L N -1.016 120.304 121.223 0.163 0.000 2.042 423 L HA -0.235 4.101 4.340 -0.007 0.000 0.210 423 L C 2.475 179.527 176.870 0.304 0.000 1.076 423 L CA 1.325 56.297 54.840 0.219 0.000 0.749 423 L CB -0.598 41.558 42.059 0.161 0.000 0.893 423 L HN 0.239 nan 8.230 nan 0.000 0.432 424 F N 1.300 121.393 119.950 0.238 0.000 2.113 424 F HA -0.178 4.345 4.527 -0.007 0.000 0.297 424 F C 2.289 178.142 175.800 0.089 0.000 1.103 424 F CA 1.659 59.763 58.000 0.174 0.000 1.248 424 F CB -0.273 38.720 39.000 -0.012 0.000 0.999 424 F HN 0.045 nan 8.300 nan 0.000 0.475 425 I N -1.006 119.443 120.570 -0.202 0.000 2.916 425 I HA -0.068 4.098 4.170 -0.007 0.000 0.267 425 I C 1.550 177.467 176.117 -0.333 0.000 1.263 425 I CA 1.560 62.659 61.300 -0.335 0.000 1.471 425 I CB -1.193 36.762 38.000 -0.076 0.000 1.089 425 I HN 0.297 nan 8.210 nan 0.000 0.468 426 T N -2.559 111.847 114.554 -0.246 0.000 3.086 426 T HA 0.440 4.786 4.350 -0.007 0.000 0.250 426 T C 1.525 176.090 174.700 -0.224 0.000 1.074 426 T CA 0.297 62.233 62.100 -0.274 0.000 0.988 426 T CB 0.288 69.045 68.868 -0.185 0.000 0.988 426 T HN 0.670 nan 8.240 nan 0.000 0.530 427 G N 2.069 110.736 108.800 -0.221 0.000 2.143 427 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.249 427 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.249 427 G C 0.730 175.590 174.900 -0.066 0.000 0.981 427 G CA 0.163 45.140 45.100 -0.205 0.000 0.665 427 G HN 0.524 nan 8.290 nan 0.000 0.528 428 N N -0.810 117.913 118.700 0.039 0.000 2.336 428 N HA 0.060 4.796 4.740 -0.007 0.000 0.189 428 N C 0.057 175.754 175.510 0.311 0.000 1.113 428 N CA 0.171 53.303 53.050 0.136 0.000 0.858 428 N CB 0.130 38.708 38.487 0.152 0.000 0.970 428 N HN 0.563 nan 8.380 nan 0.000 0.471 429 W N 3.877 125.245 121.300 0.112 0.000 2.309 429 W HA 0.229 4.884 4.660 -0.008 0.000 0.332 429 W C -0.439 176.157 176.519 0.129 0.000 0.962 429 W CA -1.486 55.888 57.345 0.048 0.000 1.497 429 W CB -0.374 29.188 29.460 0.171 0.000 1.308 429 W HN -0.031 nan 8.180 nan 0.000 0.384 430 W N 4.952 126.529 121.300 0.462 0.000 2.183 430 W HA 0.468 5.125 4.660 -0.005 0.000 0.348 430 W C -0.368 176.417 176.519 0.445 0.000 1.257 430 W CA -0.951 56.589 57.345 0.325 0.000 1.324 430 W CB 0.129 29.645 29.460 0.093 0.000 1.144 430 W HN 0.347 nan 8.180 nan 0.000 0.622 431 K N 2.048 122.798 120.400 0.583 0.000 2.185 431 K HA 0.444 4.760 4.320 -0.007 0.000 0.269 431 K C -2.452 174.451 176.600 0.504 0.000 0.987 431 K CA -1.722 54.816 56.287 0.419 0.000 0.865 431 K CB 1.474 34.114 32.500 0.233 0.000 1.090 431 K HN 0.092 nan 8.250 nan 0.000 0.450 432 P HA 0.062 nan 4.420 nan 0.000 0.276 432 P C -0.869 176.804 177.300 0.621 0.000 1.253 432 P CA -0.410 62.987 63.100 0.494 0.000 0.766 432 P CB 1.089 32.880 31.700 0.152 0.000 0.845 433 V N 6.211 126.433 119.914 0.515 0.000 2.638 433 V HA 0.359 4.475 4.120 -0.007 0.000 0.306 433 V C -1.751 174.421 176.094 0.131 0.000 1.052 433 V CA -1.914 60.533 62.300 0.244 0.000 0.885 433 V CB 2.050 33.966 31.823 0.156 0.000 0.999 433 V HN 0.552 nan 8.190 nan 0.000 0.424 434 P HA 0.000 nan 4.420 nan 0.000 0.216 434 P CA 0.000 62.954 63.100 -0.243 0.000 0.800 434 P CB 0.000 31.339 31.700 -0.602 0.000 0.726