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 1x8k_1_B DATA FIRST_RESID 6 DATA SEQUENCE DLPFPYEFRE LNPEEDKLVK ANLGAFPTTY VKLGPKGYMV YRPYLKDAAN DATA SEQUENCE IYNMPLRPTD VFVASYQRSG TTMTQELVWL IENDLNFEAA KTYMSLRYIY DATA SEQUENCE LDGFMIYDPE KQEEYNDILP NPENLDMERY LGLLEYSSRP GSSLLAAVPP DATA SEQUENCE TEKRFVKTHL PLSLMPPNML DTVKMVYLAR DPRDVAVSSF HHARLLYLLN DATA SEQUENCE KQSNFKDFWE MFHRGLYTLT PYFEHVKEAW AKRHDPNMLF LFYEDYLKDL DATA SEQUENCE PGSIARIADF LGKKLSEEQI QRLSEHLNFE KFKNNGAVNM EDYREIGILA DATA SEQUENCE DGEHFIRKGK AGCWRDYFDE EMTKQAEKWI KDNLKDTDLR YPNM 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.343 176.300 0.071 0.000 2.045 6 D CA 0.000 54.026 54.000 0.044 0.000 0.868 6 D CB 0.000 40.822 40.800 0.038 0.000 0.688 7 L N 0.127 121.396 121.223 0.077 0.000 3.212 7 L HA -0.081 4.258 4.340 -0.001 0.000 0.540 7 L C -1.835 175.124 176.870 0.148 0.000 1.001 7 L CA -0.209 54.701 54.840 0.117 0.000 1.266 7 L CB -0.193 41.958 42.059 0.153 0.000 1.138 7 L HN 0.649 nan 8.230 nan 0.000 0.581 8 P HA 0.023 nan 4.420 nan 0.000 0.276 8 P C -0.458 176.874 177.300 0.054 0.000 1.230 8 P CA -0.289 62.861 63.100 0.083 0.000 0.776 8 P CB 0.552 32.272 31.700 0.033 0.000 0.888 9 F N 6.717 126.597 119.950 -0.117 0.000 2.538 9 F HA 0.118 4.645 4.527 -0.001 0.000 0.382 9 F C -1.054 174.529 175.800 -0.362 0.000 1.069 9 F CA -1.919 55.891 58.000 -0.317 0.000 1.138 9 F CB 0.060 38.965 39.000 -0.158 0.000 1.068 9 F HN 0.284 nan 8.300 nan 0.000 0.556 10 P HA -0.043 nan 4.420 nan 0.000 0.245 10 P C -0.996 175.810 177.300 -0.823 0.000 1.212 10 P CA 0.703 63.311 63.100 -0.819 0.000 0.774 10 P CB -0.217 30.989 31.700 -0.822 0.000 0.999 11 Y N 0.196 119.967 120.300 -0.880 0.000 2.360 11 Y HA 0.337 4.886 4.550 -0.001 0.000 0.337 11 Y C 1.139 176.964 175.900 -0.125 0.000 1.039 11 Y CA -1.248 56.554 58.100 -0.497 0.000 1.109 11 Y CB 1.533 39.690 38.460 -0.506 0.000 1.201 11 Y HN -0.228 nan 8.280 nan 0.000 0.458 12 E N 2.877 123.174 120.200 0.161 0.000 2.280 12 E HA 0.296 4.645 4.350 -0.001 0.000 0.264 12 E C -1.217 175.535 176.600 0.252 0.000 1.064 12 E CA -0.663 55.822 56.400 0.141 0.000 0.900 12 E CB 1.864 31.580 29.700 0.026 0.000 1.123 12 E HN 0.517 nan 8.360 nan 0.000 0.418 13 F N -0.730 119.305 119.950 0.143 0.000 2.532 13 F HA 0.608 5.135 4.527 -0.001 0.000 0.321 13 F C -0.416 175.439 175.800 0.091 0.000 1.089 13 F CA -1.277 56.805 58.000 0.136 0.000 0.926 13 F CB 1.184 40.291 39.000 0.178 0.000 1.168 13 F HN 0.297 nan 8.300 nan 0.000 0.459 14 R N 1.677 122.327 120.500 0.249 0.000 2.740 14 R HA 0.530 4.869 4.340 -0.001 0.000 0.282 14 R C -0.935 175.505 176.300 0.233 0.000 0.969 14 R CA -0.866 55.316 56.100 0.136 0.000 0.918 14 R CB 1.700 32.031 30.300 0.051 0.000 1.175 14 R HN 0.544 nan 8.270 nan 0.000 0.464 15 E N 2.252 122.562 120.200 0.182 0.000 2.425 15 E HA 0.069 4.418 4.350 -0.001 0.000 0.258 15 E C 0.085 176.747 176.600 0.104 0.000 1.151 15 E CA -0.204 56.293 56.400 0.162 0.000 0.958 15 E CB 0.450 30.223 29.700 0.121 0.000 0.968 15 E HN 0.430 nan 8.360 nan 0.000 0.451 16 L N 2.089 123.367 121.223 0.092 0.000 2.417 16 L HA 0.060 4.399 4.340 -0.001 0.000 0.268 16 L C 0.844 177.736 176.870 0.037 0.000 1.158 16 L CA -0.588 54.283 54.840 0.051 0.000 0.819 16 L CB -0.004 42.084 42.059 0.048 0.000 1.112 16 L HN 0.463 nan 8.230 nan 0.000 0.458 17 N N 2.044 120.753 118.700 0.015 0.000 2.381 17 N HA 0.215 4.955 4.740 -0.001 0.000 0.254 17 N C -2.186 173.330 175.510 0.009 0.000 1.264 17 N CA -1.523 51.532 53.050 0.009 0.000 0.942 17 N CB -0.210 38.275 38.487 -0.004 0.000 1.190 17 N HN 0.217 nan 8.380 nan 0.000 0.495 18 P HA -0.161 nan 4.420 nan 0.000 0.218 18 P C 0.665 177.966 177.300 0.003 0.000 1.146 18 P CA 1.376 64.482 63.100 0.009 0.000 0.813 18 P CB 0.186 31.890 31.700 0.006 0.000 0.778 19 E N -0.204 119.991 120.200 -0.008 0.000 2.005 19 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 19 E C 2.003 178.588 176.600 -0.024 0.000 0.987 19 E CA 0.965 57.354 56.400 -0.019 0.000 0.814 19 E CB -0.353 29.329 29.700 -0.030 0.000 0.772 19 E HN 0.316 nan 8.360 nan 0.000 0.453 20 E N 0.855 121.036 120.200 -0.033 0.000 2.065 20 E HA -0.261 4.089 4.350 -0.001 0.000 0.201 20 E C 1.909 178.499 176.600 -0.016 0.000 1.016 20 E CA 1.610 57.983 56.400 -0.044 0.000 0.818 20 E CB -0.141 29.530 29.700 -0.048 0.000 0.749 20 E HN 0.169 nan 8.360 nan 0.000 0.453 21 D N 0.328 120.734 120.400 0.010 0.000 2.116 21 D HA -0.197 4.442 4.640 -0.001 0.000 0.193 21 D C 1.832 178.154 176.300 0.037 0.000 0.998 21 D CA 1.331 55.354 54.000 0.038 0.000 0.836 21 D CB -0.025 40.800 40.800 0.043 0.000 0.951 21 D HN 0.007 nan 8.370 nan 0.000 0.449 22 K N -0.589 119.823 120.400 0.020 0.000 2.097 22 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 22 K C 2.003 178.615 176.600 0.020 0.000 1.049 22 K CA 0.831 57.130 56.287 0.020 0.000 0.933 22 K CB -0.181 32.325 32.500 0.009 0.000 0.717 22 K HN 0.107 nan 8.250 nan 0.000 0.442 23 L N 0.623 121.847 121.223 0.001 0.000 2.007 23 L HA -0.104 4.236 4.340 -0.001 0.000 0.205 23 L C 2.025 178.904 176.870 0.015 0.000 1.073 23 L CA 1.423 56.257 54.840 -0.010 0.000 0.744 23 L CB -0.724 41.303 42.059 -0.054 0.000 0.898 23 L HN -0.012 nan 8.230 nan 0.000 0.435 24 V N 0.085 120.012 119.914 0.022 0.000 2.278 24 V HA -0.355 3.764 4.120 -0.001 0.000 0.251 24 V C 2.740 178.915 176.094 0.134 0.000 1.062 24 V CA 2.144 64.494 62.300 0.084 0.000 1.038 24 V CB -0.814 31.078 31.823 0.115 0.000 0.646 24 V HN 0.401 nan 8.190 nan 0.000 0.447 25 K N 0.407 120.873 120.400 0.111 0.000 2.113 25 K HA -0.112 4.208 4.320 -0.001 0.000 0.208 25 K C 2.104 178.768 176.600 0.106 0.000 1.047 25 K CA 1.678 58.033 56.287 0.113 0.000 0.928 25 K CB -0.944 31.605 32.500 0.082 0.000 0.716 25 K HN 0.517 nan 8.250 nan 0.000 0.446 26 A N 0.167 123.037 122.820 0.083 0.000 2.014 26 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 26 A C 1.532 179.179 177.584 0.104 0.000 1.163 26 A CA 1.697 53.781 52.037 0.078 0.000 0.652 26 A CB -0.418 18.613 19.000 0.052 0.000 0.808 26 A HN 0.517 nan 8.150 nan 0.000 0.449 27 N N -1.099 117.676 118.700 0.126 0.000 2.454 27 N HA 0.228 4.968 4.740 -0.001 0.000 0.177 27 N C 0.460 176.104 175.510 0.223 0.000 1.049 27 N CA 0.535 53.683 53.050 0.164 0.000 0.887 27 N CB 0.273 38.848 38.487 0.147 0.000 1.095 27 N HN 0.348 nan 8.380 nan 0.000 0.446 28 L N -0.307 121.068 121.223 0.253 0.000 3.333 28 L HA 0.435 4.774 4.340 -0.001 0.000 0.299 28 L C 1.714 178.767 176.870 0.305 0.000 1.256 28 L CA -0.306 54.728 54.840 0.325 0.000 1.037 28 L CB 0.792 43.122 42.059 0.451 0.000 1.423 28 L HN 0.059 nan 8.230 nan 0.000 0.605 29 G N 0.745 109.676 108.800 0.219 0.000 2.440 29 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.218 29 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.218 29 G C 1.693 176.685 174.900 0.154 0.000 1.154 29 G CA 1.048 46.250 45.100 0.170 0.000 0.767 29 G HN 0.433 nan 8.290 nan 0.000 0.552 30 A N 0.076 122.995 122.820 0.164 0.000 1.978 30 A HA 0.136 4.455 4.320 -0.001 0.000 0.220 30 A C 1.106 178.778 177.584 0.146 0.000 1.170 30 A CA 0.266 52.382 52.037 0.131 0.000 0.636 30 A CB -0.450 18.634 19.000 0.139 0.000 0.810 30 A HN 0.339 nan 8.150 nan 0.000 0.448 31 F N 0.885 120.879 119.950 0.074 0.000 2.506 31 F HA 0.327 4.854 4.527 -0.001 0.000 0.371 31 F C -1.463 174.323 175.800 -0.023 0.000 1.078 31 F CA -2.389 55.646 58.000 0.058 0.000 1.195 31 F CB 0.839 39.935 39.000 0.160 0.000 1.099 31 F HN -0.022 nan 8.300 nan 0.000 0.548 32 P HA -0.142 nan 4.420 nan 0.000 0.214 32 P C 0.019 177.022 177.300 -0.494 0.000 1.163 32 P CA 1.479 64.150 63.100 -0.716 0.000 0.889 32 P CB -0.230 30.707 31.700 -1.272 0.000 0.790 33 T N 1.139 115.334 114.554 -0.598 0.000 2.867 33 T HA 0.217 4.566 4.350 -0.001 0.000 0.297 33 T C 0.662 175.399 174.700 0.061 0.000 0.989 33 T CA 0.179 62.188 62.100 -0.151 0.000 1.159 33 T CB -0.086 68.724 68.868 -0.097 0.000 0.928 33 T HN 0.235 nan 8.240 nan 0.000 0.538 34 T N 1.069 115.642 114.554 0.032 0.000 2.897 34 T HA 0.617 4.966 4.350 -0.001 0.000 0.278 34 T C -0.477 174.192 174.700 -0.050 0.000 0.981 34 T CA -0.789 61.328 62.100 0.028 0.000 0.973 34 T CB 0.646 69.551 68.868 0.062 0.000 1.092 34 T HN 0.480 nan 8.240 nan 0.000 0.543 35 Y N -1.186 119.170 120.300 0.093 0.000 2.596 35 Y HA 0.731 5.280 4.550 -0.001 0.000 0.326 35 Y C 0.112 176.030 175.900 0.029 0.000 1.167 35 Y CA -0.894 57.205 58.100 -0.002 0.000 1.246 35 Y CB 2.016 40.428 38.460 -0.081 0.000 1.347 35 Y HN 0.537 nan 8.280 nan 0.000 0.515 36 V N 1.149 121.203 119.914 0.233 0.000 3.087 36 V HA 0.319 4.438 4.120 -0.001 0.000 0.306 36 V C -1.301 174.896 176.094 0.171 0.000 1.187 36 V CA -1.389 61.025 62.300 0.189 0.000 0.999 36 V CB 2.528 34.419 31.823 0.114 0.000 1.049 36 V HN 0.548 nan 8.190 nan 0.000 0.431 37 K N 3.125 123.628 120.400 0.171 0.000 2.211 37 K HA 0.594 4.914 4.320 -0.001 0.000 0.275 37 K C -1.090 175.624 176.600 0.190 0.000 1.024 37 K CA -0.529 55.831 56.287 0.122 0.000 0.887 37 K CB 1.936 34.469 32.500 0.054 0.000 1.084 37 K HN 0.431 nan 8.250 nan 0.000 0.463 38 L N 1.406 122.739 121.223 0.184 0.000 2.333 38 L HA 0.577 4.916 4.340 -0.001 0.000 0.280 38 L C 0.084 177.026 176.870 0.121 0.000 1.004 38 L CA 0.687 55.675 54.840 0.248 0.000 0.820 38 L CB 1.503 43.760 42.059 0.331 0.000 1.247 38 L HN 0.904 nan 8.230 nan 0.000 0.416 39 G N 4.795 113.639 108.800 0.073 0.000 2.796 39 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.571 39 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.571 39 G C -2.242 172.583 174.900 -0.125 0.000 1.370 39 G CA -0.262 44.737 45.100 -0.168 0.000 0.856 39 G HN 0.598 nan 8.290 nan 0.000 0.538 40 P HA 0.066 nan 4.420 nan 0.000 0.233 40 P C 1.100 178.315 177.300 -0.142 0.000 1.167 40 P CA 1.114 64.162 63.100 -0.088 0.000 0.770 40 P CB 0.094 31.773 31.700 -0.034 0.000 0.837 41 K N -1.093 119.161 120.400 -0.245 0.000 2.361 41 K HA 0.285 4.604 4.320 -0.001 0.000 0.194 41 K C 1.036 177.380 176.600 -0.427 0.000 1.032 41 K CA 0.583 56.654 56.287 -0.362 0.000 1.048 41 K CB -0.062 32.114 32.500 -0.540 0.000 0.842 41 K HN 0.084 nan 8.250 nan 0.000 0.526 42 G N 1.391 110.007 108.800 -0.307 0.000 2.204 42 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 42 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 42 G C -0.539 174.264 174.900 -0.161 0.000 1.062 42 G CA -0.440 44.553 45.100 -0.179 0.000 0.798 42 G HN 0.266 nan 8.290 nan 0.000 0.496 43 Y N -0.143 120.138 120.300 -0.032 0.000 2.620 43 Y HA 0.293 4.842 4.550 -0.001 0.000 0.330 43 Y C 1.661 177.543 175.900 -0.029 0.000 1.186 43 Y CA -0.351 57.737 58.100 -0.019 0.000 1.467 43 Y CB 0.466 38.920 38.460 -0.009 0.000 1.262 43 Y HN 0.172 nan 8.280 nan 0.000 0.550 44 M N 5.206 124.862 119.600 0.094 0.000 2.188 44 M HA 0.263 4.743 4.480 -0.001 0.000 0.354 44 M C -0.595 175.715 176.300 0.017 0.000 1.342 44 M CA -0.227 55.050 55.300 -0.038 0.000 1.117 44 M CB 0.223 32.641 32.600 -0.304 0.000 1.670 44 M HN 0.477 nan 8.290 nan 0.000 0.466 45 V N 2.073 122.040 119.914 0.088 0.000 2.808 45 V HA 0.471 4.590 4.120 -0.001 0.000 0.308 45 V C -1.034 175.130 176.094 0.117 0.000 1.099 45 V CA -1.205 61.120 62.300 0.041 0.000 0.920 45 V CB 1.254 33.078 31.823 0.002 0.000 1.014 45 V HN 0.698 nan 8.190 nan 0.000 0.425 46 Y N 2.555 122.905 120.300 0.082 0.000 2.632 46 Y HA 0.174 4.724 4.550 -0.001 0.000 0.329 46 Y C 2.048 177.944 175.900 -0.006 0.000 1.174 46 Y CA 0.925 58.984 58.100 -0.068 0.000 1.469 46 Y CB 0.462 38.850 38.460 -0.119 0.000 1.242 46 Y HN 0.857 nan 8.280 nan 0.000 0.540 47 R N 3.632 124.202 120.500 0.116 0.000 2.190 47 R HA -0.253 4.087 4.340 -0.001 0.000 0.255 47 R C -0.978 175.341 176.300 0.031 0.000 1.143 47 R CA 2.436 58.551 56.100 0.026 0.000 0.965 47 R CB -1.195 29.103 30.300 -0.003 0.000 0.889 47 R HN 0.517 nan 8.270 nan 0.000 0.448 48 P HA -0.154 nan 4.420 nan 0.000 0.226 48 P C 0.278 177.681 177.300 0.173 0.000 1.146 48 P CA 0.949 64.093 63.100 0.072 0.000 0.773 48 P CB -0.213 31.511 31.700 0.040 0.000 0.772 49 Y N 0.289 120.604 120.300 0.026 0.000 2.373 49 Y HA -0.103 4.446 4.550 -0.001 0.000 0.293 49 Y C 1.915 177.892 175.900 0.129 0.000 1.129 49 Y CA 1.113 59.262 58.100 0.081 0.000 1.226 49 Y CB -0.819 37.644 38.460 0.005 0.000 1.000 49 Y HN -0.178 nan 8.280 nan 0.000 0.549 50 L N 0.931 122.149 121.223 -0.007 0.000 2.042 50 L HA -0.282 4.057 4.340 -0.001 0.000 0.210 50 L C 2.639 179.391 176.870 -0.196 0.000 1.076 50 L CA 2.151 56.905 54.840 -0.143 0.000 0.749 50 L CB -0.754 41.162 42.059 -0.237 0.000 0.893 50 L HN 0.237 nan 8.230 nan 0.000 0.432 51 K N -0.427 119.903 120.400 -0.117 0.000 2.281 51 K HA -0.239 4.080 4.320 -0.001 0.000 0.203 51 K C 1.096 177.579 176.600 -0.195 0.000 1.046 51 K CA 2.114 58.331 56.287 -0.118 0.000 0.938 51 K CB -0.128 32.333 32.500 -0.065 0.000 0.737 51 K HN 0.191 nan 8.250 nan 0.000 0.458 52 D N -0.298 119.942 120.400 -0.267 0.000 2.407 52 D HA 0.247 4.887 4.640 -0.001 0.000 0.208 52 D C 1.536 177.562 176.300 -0.457 0.000 1.083 52 D CA 0.467 54.248 54.000 -0.364 0.000 0.844 52 D CB 0.594 41.089 40.800 -0.509 0.000 0.967 52 D HN 0.313 nan 8.370 nan 0.000 0.506 53 A N 0.712 123.135 122.820 -0.662 0.000 1.883 53 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 53 A C 2.301 179.419 177.584 -0.776 0.000 1.186 53 A CA 1.977 53.524 52.037 -0.818 0.000 0.624 53 A CB -0.849 17.642 19.000 -0.850 0.000 0.822 53 A HN 0.245 nan 8.150 nan 0.000 0.444 54 A N 0.028 122.363 122.820 -0.809 0.000 1.972 54 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 54 A C 1.912 179.457 177.584 -0.064 0.000 1.169 54 A CA 1.810 53.617 52.037 -0.384 0.000 0.635 54 A CB -0.579 18.306 19.000 -0.192 0.000 0.810 54 A HN 0.574 nan 8.150 nan 0.000 0.446 55 N N 0.022 118.650 118.700 -0.120 0.000 2.171 55 N HA -0.046 4.694 4.740 -0.001 0.000 0.184 55 N C 1.611 177.132 175.510 0.018 0.000 1.021 55 N CA 1.436 54.457 53.050 -0.049 0.000 0.854 55 N CB -0.430 37.993 38.487 -0.105 0.000 0.994 55 N HN 0.532 nan 8.380 nan 0.000 0.426 56 I N 0.106 120.691 120.570 0.024 0.000 2.226 56 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 56 I C 2.136 178.380 176.117 0.212 0.000 1.100 56 I CA 0.986 62.371 61.300 0.141 0.000 1.374 56 I CB -0.303 37.833 38.000 0.225 0.000 1.057 56 I HN 0.068 nan 8.210 nan 0.000 0.413 57 Y N 1.386 121.772 120.300 0.143 0.000 2.333 57 Y HA -0.193 4.357 4.550 -0.001 0.000 0.290 57 Y C 1.980 177.965 175.900 0.142 0.000 1.144 57 Y CA 1.552 59.785 58.100 0.222 0.000 1.228 57 Y CB -0.118 38.588 38.460 0.411 0.000 0.985 57 Y HN 0.203 nan 8.280 nan 0.000 0.542 58 N N 0.345 119.141 118.700 0.159 0.000 2.203 58 N HA 0.085 4.824 4.740 -0.001 0.000 0.207 58 N C 0.021 175.553 175.510 0.037 0.000 1.130 58 N CA 0.196 53.289 53.050 0.071 0.000 0.861 58 N CB 0.046 38.601 38.487 0.114 0.000 1.005 58 N HN 0.406 nan 8.380 nan 0.000 0.507 59 M N 1.287 120.917 119.600 0.050 0.000 2.284 59 M HA 0.253 4.733 4.480 -0.001 0.000 0.351 59 M C -2.479 173.848 176.300 0.045 0.000 1.443 59 M CA -0.644 54.689 55.300 0.054 0.000 1.031 59 M CB -0.154 32.501 32.600 0.091 0.000 1.893 59 M HN -0.297 nan 8.290 nan 0.000 0.456 60 P HA 0.167 nan 4.420 nan 0.000 0.264 60 P C -1.036 176.297 177.300 0.055 0.000 1.193 60 P CA 0.224 63.344 63.100 0.034 0.000 0.763 60 P CB 0.504 32.219 31.700 0.025 0.000 0.810 61 L N 3.914 125.167 121.223 0.050 0.000 2.313 61 L HA 0.608 4.947 4.340 -0.001 0.000 0.268 61 L C 0.701 177.601 176.870 0.050 0.000 1.010 61 L CA -0.943 53.943 54.840 0.076 0.000 0.814 61 L CB 1.772 43.874 42.059 0.073 0.000 1.304 61 L HN 0.257 nan 8.230 nan 0.000 0.441 62 R N 0.800 121.336 120.500 0.059 0.000 2.628 62 R HA 0.310 4.649 4.340 -0.001 0.000 0.288 62 R C -1.951 174.357 176.300 0.014 0.000 0.980 62 R CA -1.671 54.444 56.100 0.024 0.000 0.891 62 R CB 1.921 32.227 30.300 0.010 0.000 1.188 62 R HN 0.250 nan 8.270 nan 0.000 0.450 63 P HA -0.232 nan 4.420 nan 0.000 0.218 63 P C 0.860 178.136 177.300 -0.040 0.000 1.154 63 P CA 1.746 64.833 63.100 -0.021 0.000 0.872 63 P CB 0.104 31.787 31.700 -0.028 0.000 0.790 64 T N -4.889 109.633 114.554 -0.055 0.000 3.129 64 T HA 0.074 4.424 4.350 -0.001 0.000 0.251 64 T C 0.336 174.952 174.700 -0.141 0.000 1.117 64 T CA -0.214 61.826 62.100 -0.100 0.000 1.034 64 T CB -0.613 68.192 68.868 -0.105 0.000 0.968 64 T HN -0.013 nan 8.240 nan 0.000 0.526 65 D N 1.859 122.217 120.400 -0.071 0.000 2.425 65 D HA 0.353 4.993 4.640 -0.001 0.000 0.247 65 D C -0.457 175.825 176.300 -0.030 0.000 1.147 65 D CA -0.031 53.931 54.000 -0.063 0.000 0.879 65 D CB 1.322 42.187 40.800 0.109 0.000 1.179 65 D HN 0.061 nan 8.370 nan 0.000 0.456 66 V N 3.409 123.222 119.914 -0.169 0.000 2.540 66 V HA 0.400 4.519 4.120 -0.001 0.000 0.302 66 V C -0.519 175.619 176.094 0.074 0.000 1.035 66 V CA -0.757 61.537 62.300 -0.009 0.000 0.873 66 V CB 1.272 33.010 31.823 -0.143 0.000 0.992 66 V HN 0.324 nan 8.190 nan 0.000 0.428 67 F N 3.241 123.285 119.950 0.157 0.000 2.469 67 F HA 0.654 5.181 4.527 -0.001 0.000 0.332 67 F C 0.021 175.961 175.800 0.233 0.000 1.103 67 F CA -0.667 57.456 58.000 0.206 0.000 0.979 67 F CB 2.139 41.242 39.000 0.172 0.000 1.137 67 F HN 0.157 nan 8.300 nan 0.000 0.463 68 V N 3.473 123.604 119.914 0.361 0.000 2.357 68 V HA 0.818 4.937 4.120 -0.001 0.000 0.284 68 V C -0.357 175.826 176.094 0.148 0.000 1.018 68 V CA -0.668 61.766 62.300 0.223 0.000 0.841 68 V CB 1.130 33.023 31.823 0.116 0.000 0.991 68 V HN 0.861 nan 8.190 nan 0.000 0.437 69 A N 4.214 127.107 122.820 0.122 0.000 2.414 69 A HA 1.024 5.344 4.320 -0.001 0.000 0.306 69 A C -0.301 177.147 177.584 -0.226 0.000 1.054 69 A CA -0.294 51.800 52.037 0.096 0.000 0.724 69 A CB 2.053 21.248 19.000 0.325 0.000 1.267 69 A HN 1.240 nan 8.150 nan 0.000 0.418 70 S N 0.342 115.941 115.700 -0.168 0.000 2.578 70 S HA 0.514 4.984 4.470 -0.001 0.000 0.272 70 S C -1.136 173.463 174.600 -0.002 0.000 1.145 70 S CA -0.655 57.317 58.200 -0.381 0.000 0.835 70 S CB 0.343 63.432 63.200 -0.185 0.000 1.104 70 S HN 1.273 nan 8.310 nan 0.000 0.458 71 Y N 3.508 123.600 120.300 -0.348 0.000 2.526 71 Y HA 0.262 4.812 4.550 -0.001 0.000 0.330 71 Y C 1.088 176.914 175.900 -0.122 0.000 1.156 71 Y CA 0.244 58.117 58.100 -0.379 0.000 1.419 71 Y CB 0.608 38.885 38.460 -0.305 0.000 1.250 71 Y HN 0.887 nan 8.280 nan 0.000 0.540 72 Q N 5.320 124.601 119.800 -0.864 0.000 2.394 72 Q HA 0.007 4.347 4.340 -0.001 0.000 0.303 72 Q C -0.126 175.732 176.000 -0.238 0.000 1.117 72 Q CA -0.043 55.291 55.803 -0.781 0.000 0.966 72 Q CB 0.310 28.394 28.738 -1.089 0.000 1.275 72 Q HN 0.792 nan 8.270 nan 0.000 0.429 73 R N 0.229 120.601 120.500 -0.214 0.000 3.651 73 R HA -0.146 4.194 4.340 -0.001 0.000 0.292 73 R C -0.289 175.921 176.300 -0.151 0.000 1.161 73 R CA 1.025 57.014 56.100 -0.185 0.000 0.787 73 R CB -2.943 27.252 30.300 -0.175 0.000 1.249 73 R HN 0.782 nan 8.270 nan 0.000 0.476 74 S N -1.182 114.466 115.700 -0.086 0.000 2.559 74 S HA 0.362 4.831 4.470 -0.001 0.000 0.226 74 S C 1.148 175.743 174.600 -0.008 0.000 1.000 74 S CA 0.439 58.603 58.200 -0.060 0.000 0.948 74 S CB 1.556 64.772 63.200 0.027 0.000 0.870 74 S HN 0.804 nan 8.310 nan 0.000 0.497 75 G N 1.401 110.209 108.800 0.014 0.000 2.147 75 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.128 75 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.128 75 G C 0.587 175.578 174.900 0.152 0.000 1.026 75 G CA 0.175 45.396 45.100 0.201 0.000 0.693 75 G HN 0.323 nan 8.290 nan 0.000 0.499 76 T N 0.795 115.391 114.554 0.070 0.000 2.635 76 T HA -0.193 4.156 4.350 -0.001 0.000 0.267 76 T C 2.556 177.272 174.700 0.027 0.000 1.040 76 T CA 2.483 64.599 62.100 0.027 0.000 1.156 76 T CB -0.501 68.375 68.868 0.014 0.000 0.863 76 T HN 0.449 nan 8.240 nan 0.000 0.430 77 T N 2.525 117.140 114.554 0.102 0.000 2.674 77 T HA -0.051 4.298 4.350 -0.001 0.000 0.265 77 T C 2.126 176.937 174.700 0.185 0.000 1.039 77 T CA 1.451 63.664 62.100 0.188 0.000 1.150 77 T CB -0.499 68.602 68.868 0.388 0.000 0.864 77 T HN 0.344 nan 8.240 nan 0.000 0.427 78 M N 1.127 120.740 119.600 0.022 0.000 2.073 78 M HA -0.155 4.324 4.480 -0.001 0.000 0.258 78 M C 2.633 178.853 176.300 -0.133 0.000 1.070 78 M CA 1.790 56.920 55.300 -0.283 0.000 1.103 78 M CB -1.262 31.049 32.600 -0.483 0.000 1.321 78 M HN 0.173 nan 8.290 nan 0.000 0.405 79 T N 0.058 114.591 114.554 -0.035 0.000 2.759 79 T HA -0.188 4.161 4.350 -0.001 0.000 0.269 79 T C 1.851 176.620 174.700 0.116 0.000 1.042 79 T CA 1.402 63.550 62.100 0.080 0.000 1.140 79 T CB -0.280 68.689 68.868 0.167 0.000 0.864 79 T HN 0.461 nan 8.240 nan 0.000 0.455 80 Q N 0.206 120.028 119.800 0.037 0.000 2.084 80 Q HA -0.150 4.190 4.340 -0.001 0.000 0.202 80 Q C 2.455 178.624 176.000 0.283 0.000 0.978 80 Q CA 1.403 57.192 55.803 -0.024 0.000 0.844 80 Q CB -0.121 28.315 28.738 -0.503 0.000 0.898 80 Q HN 0.413 nan 8.270 nan 0.000 0.426 81 E N 0.790 121.129 120.200 0.232 0.000 2.047 81 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 81 E C 1.778 178.543 176.600 0.274 0.000 0.987 81 E CA 0.973 57.555 56.400 0.304 0.000 0.799 81 E CB -0.178 29.767 29.700 0.408 0.000 0.752 81 E HN 0.265 nan 8.360 nan 0.000 0.449 82 L N -0.532 120.805 121.223 0.190 0.000 1.994 82 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 82 L C 2.465 179.461 176.870 0.211 0.000 1.071 82 L CA 1.142 56.077 54.840 0.159 0.000 0.745 82 L CB -0.603 41.520 42.059 0.106 0.000 0.892 82 L HN 0.090 nan 8.230 nan 0.000 0.431 83 V N -1.249 118.839 119.914 0.290 0.000 2.287 83 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 83 V C 2.095 178.420 176.094 0.385 0.000 1.053 83 V CA 2.059 64.574 62.300 0.358 0.000 1.027 83 V CB -0.627 31.474 31.823 0.463 0.000 0.646 83 V HN 0.572 nan 8.190 nan 0.000 0.447 84 W N 0.259 121.700 121.300 0.234 0.000 2.332 84 W HA -0.192 4.468 4.660 -0.000 0.000 0.321 84 W C 2.302 178.763 176.519 -0.097 0.000 1.219 84 W CA 1.884 59.192 57.345 -0.062 0.000 1.277 84 W CB -0.325 29.032 29.460 -0.172 0.000 1.161 84 W HN 0.115 nan 8.180 nan 0.000 0.476 85 L N -0.046 121.337 121.223 0.267 0.000 2.012 85 L HA -0.282 4.058 4.340 -0.001 0.000 0.210 85 L C 2.387 179.170 176.870 -0.145 0.000 1.073 85 L CA 1.734 56.565 54.840 -0.015 0.000 0.748 85 L CB -0.947 40.990 42.059 -0.204 0.000 0.891 85 L HN 0.029 nan 8.230 nan 0.000 0.431 86 I N -0.665 119.880 120.570 -0.041 0.000 2.163 86 I HA -0.283 3.886 4.170 -0.001 0.000 0.243 86 I C 2.591 178.673 176.117 -0.057 0.000 1.085 86 I CA 1.205 62.492 61.300 -0.022 0.000 1.347 86 I CB -0.344 37.692 38.000 0.060 0.000 1.044 86 I HN 0.256 nan 8.210 nan 0.000 0.408 87 E N 0.574 120.744 120.200 -0.050 0.000 2.153 87 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 87 E C 1.068 177.541 176.600 -0.212 0.000 0.988 87 E CA 0.954 57.307 56.400 -0.078 0.000 0.811 87 E CB -0.407 29.333 29.700 0.065 0.000 0.746 87 E HN 0.535 nan 8.360 nan 0.000 0.466 88 N N 1.997 120.458 118.700 -0.399 0.000 2.378 88 N HA -0.029 4.710 4.740 -0.001 0.000 0.243 88 N C -0.838 174.518 175.510 -0.256 0.000 1.137 88 N CA 0.094 52.868 53.050 -0.460 0.000 0.862 88 N CB 0.405 38.312 38.487 -0.968 0.000 1.116 88 N HN 0.036 nan 8.380 nan 0.000 0.499 89 D N 0.751 121.048 120.400 -0.171 0.000 2.697 89 D HA -0.209 4.430 4.640 -0.001 0.000 0.235 89 D C 0.352 176.585 176.300 -0.112 0.000 1.167 89 D CA 0.319 54.256 54.000 -0.104 0.000 0.656 89 D CB -1.568 39.192 40.800 -0.067 0.000 1.025 89 D HN 0.312 nan 8.370 nan 0.000 0.419 90 L N -1.824 119.283 121.223 -0.194 0.000 3.742 90 L HA -0.277 4.062 4.340 -0.001 0.000 0.431 90 L C 0.778 177.466 176.870 -0.302 0.000 1.220 90 L CA 0.754 55.379 54.840 -0.358 0.000 0.863 90 L CB -1.393 40.600 42.059 -0.111 0.000 1.751 90 L HN 0.331 nan 8.230 nan 0.000 0.922 91 N N 0.101 118.683 118.700 -0.197 0.000 2.605 91 N HA 0.134 4.873 4.740 -0.001 0.000 0.258 91 N C 0.980 176.479 175.510 -0.019 0.000 1.156 91 N CA 0.012 53.045 53.050 -0.028 0.000 1.008 91 N CB 0.134 38.634 38.487 0.021 0.000 1.354 91 N HN 0.271 nan 8.380 nan 0.000 0.509 92 F N 0.861 120.832 119.950 0.036 0.000 2.365 92 F HA -0.087 4.440 4.527 -0.001 0.000 0.300 92 F C 2.167 177.972 175.800 0.008 0.000 1.090 92 F CA 0.547 58.540 58.000 -0.012 0.000 1.408 92 F CB 0.185 39.152 39.000 -0.055 0.000 1.060 92 F HN 0.381 nan 8.300 nan 0.000 0.534 93 E N 0.823 121.135 120.200 0.187 0.000 2.015 93 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 93 E C 2.320 178.951 176.600 0.051 0.000 0.991 93 E CA 1.437 57.897 56.400 0.100 0.000 0.802 93 E CB -0.657 29.091 29.700 0.081 0.000 0.759 93 E HN 0.174 nan 8.360 nan 0.000 0.447 94 A N 0.397 123.268 122.820 0.086 0.000 2.076 94 A HA -0.069 4.250 4.320 -0.001 0.000 0.220 94 A C 2.180 179.709 177.584 -0.092 0.000 1.160 94 A CA 1.830 53.919 52.037 0.087 0.000 0.653 94 A CB -0.691 18.461 19.000 0.255 0.000 0.801 94 A HN 0.296 nan 8.150 nan 0.000 0.455 95 A N -0.639 122.095 122.820 -0.143 0.000 2.238 95 A HA 0.082 4.402 4.320 -0.001 0.000 0.208 95 A C 1.725 179.133 177.584 -0.292 0.000 1.177 95 A CA 0.757 52.519 52.037 -0.458 0.000 0.804 95 A CB -0.293 18.570 19.000 -0.230 0.000 0.823 95 A HN 0.508 nan 8.150 nan 0.000 0.482 96 K N 0.699 120.993 120.400 -0.178 0.000 2.486 96 K HA -0.024 4.296 4.320 -0.001 0.000 0.194 96 K C 0.805 177.240 176.600 -0.275 0.000 1.033 96 K CA 0.808 56.993 56.287 -0.170 0.000 1.004 96 K CB -0.242 32.195 32.500 -0.104 0.000 0.798 96 K HN 0.656 nan 8.250 nan 0.000 0.495 97 T N -1.749 112.621 114.554 -0.306 0.000 2.868 97 T HA 0.067 4.416 4.350 -0.001 0.000 0.292 97 T C 0.220 174.726 174.700 -0.324 0.000 1.028 97 T CA -0.599 61.301 62.100 -0.333 0.000 1.059 97 T CB 0.289 69.010 68.868 -0.246 0.000 0.991 97 T HN 0.032 nan 8.240 nan 0.000 0.531 98 Y N 2.080 122.264 120.300 -0.194 0.000 2.712 98 Y HA 0.037 4.586 4.550 -0.001 0.000 0.333 98 Y C 1.875 177.646 175.900 -0.216 0.000 1.225 98 Y CA -0.695 57.285 58.100 -0.199 0.000 1.499 98 Y CB 0.444 38.805 38.460 -0.165 0.000 1.288 98 Y HN 0.693 nan 8.280 nan 0.000 0.575 99 M N 2.151 121.732 119.600 -0.031 0.000 2.144 99 M HA -0.265 4.215 4.480 -0.001 0.000 0.260 99 M C 2.110 178.415 176.300 0.010 0.000 1.067 99 M CA 2.173 57.441 55.300 -0.053 0.000 1.095 99 M CB -0.430 32.123 32.600 -0.077 0.000 1.365 99 M HN 0.726 nan 8.290 nan 0.000 0.406 100 S N -0.562 115.120 115.700 -0.031 0.000 2.419 100 S HA -0.145 4.324 4.470 -0.001 0.000 0.235 100 S C 1.615 176.220 174.600 0.009 0.000 1.019 100 S CA 1.253 59.438 58.200 -0.026 0.000 0.982 100 S CB -0.605 62.520 63.200 -0.126 0.000 0.789 100 S HN 0.474 nan 8.310 nan 0.000 0.490 101 L N 0.155 121.382 121.223 0.006 0.000 2.585 101 L HA 0.352 4.691 4.340 -0.001 0.000 0.226 101 L C 2.342 179.212 176.870 -0.001 0.000 1.113 101 L CA 0.622 55.465 54.840 0.004 0.000 0.876 101 L CB -0.109 41.955 42.059 0.009 0.000 1.072 101 L HN 0.134 nan 8.230 nan 0.000 0.468 102 R N -2.318 118.163 120.500 -0.031 0.000 2.225 102 R HA 0.174 4.513 4.340 -0.001 0.000 0.194 102 R C -0.331 175.936 176.300 -0.055 0.000 0.957 102 R CA 0.276 56.304 56.100 -0.119 0.000 1.042 102 R CB 0.439 30.442 30.300 -0.496 0.000 1.004 102 R HN 0.083 nan 8.270 nan 0.000 0.509 103 Y N -0.088 120.245 120.300 0.055 0.000 2.468 103 Y HA 0.416 4.966 4.550 -0.001 0.000 0.342 103 Y C -0.155 175.830 175.900 0.143 0.000 1.021 103 Y CA -0.912 57.273 58.100 0.140 0.000 1.079 103 Y CB 1.625 40.146 38.460 0.102 0.000 1.226 103 Y HN -0.183 nan 8.280 nan 0.000 0.460 104 I N 3.346 124.101 120.570 0.308 0.000 2.312 104 I HA 0.099 4.269 4.170 -0.001 0.000 0.290 104 I C -0.696 175.623 176.117 0.337 0.000 1.008 104 I CA -0.474 60.996 61.300 0.284 0.000 1.226 104 I CB 0.712 38.827 38.000 0.192 0.000 1.371 104 I HN 0.606 nan 8.210 nan 0.000 0.468 105 Y N 7.500 127.927 120.300 0.212 0.000 2.594 105 Y HA 0.016 4.566 4.550 -0.001 0.000 0.344 105 Y C 1.293 177.328 175.900 0.226 0.000 1.185 105 Y CA -0.817 57.395 58.100 0.186 0.000 1.565 105 Y CB 0.640 39.209 38.460 0.182 0.000 1.415 105 Y HN 0.670 nan 8.280 nan 0.000 0.488 106 L N 3.865 125.352 121.223 0.440 0.000 2.058 106 L HA -0.326 4.014 4.340 -0.001 0.000 0.226 106 L C 1.691 178.817 176.870 0.427 0.000 1.089 106 L CA 2.635 57.697 54.840 0.369 0.000 0.799 106 L CB -0.363 41.928 42.059 0.386 0.000 0.900 106 L HN 0.750 nan 8.230 nan 0.000 0.442 107 D N -2.602 117.999 120.400 0.335 0.000 2.440 107 D HA 0.120 4.760 4.640 -0.001 0.000 0.216 107 D C 1.880 177.957 176.300 -0.371 0.000 1.150 107 D CA 0.636 54.742 54.000 0.177 0.000 0.832 107 D CB -0.574 40.356 40.800 0.217 0.000 0.992 107 D HN 0.381 nan 8.370 nan 0.000 0.502 108 G N 1.424 109.687 108.800 -0.896 0.000 2.432 108 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 108 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 108 G C 1.316 175.970 174.900 -0.410 0.000 1.135 108 G CA 0.820 45.154 45.100 -1.275 0.000 0.767 108 G HN 0.415 nan 8.290 nan 0.000 0.550 109 F N 1.391 121.213 119.950 -0.213 0.000 2.236 109 F HA -0.107 4.419 4.527 -0.001 0.000 0.302 109 F C 2.431 178.219 175.800 -0.019 0.000 1.073 109 F CA 1.434 59.380 58.000 -0.089 0.000 1.336 109 F CB -0.477 38.477 39.000 -0.076 0.000 1.040 109 F HN 0.258 nan 8.300 nan 0.000 0.507 110 M N 0.107 119.162 119.600 -0.908 0.000 2.562 110 M HA 0.083 4.562 4.480 -0.001 0.000 0.257 110 M C 1.861 177.998 176.300 -0.271 0.000 1.099 110 M CA 1.405 56.289 55.300 -0.693 0.000 1.099 110 M CB -0.558 31.658 32.600 -0.641 0.000 1.427 110 M HN 0.368 nan 8.290 nan 0.000 0.489 111 I N 0.079 120.476 120.570 -0.288 0.000 3.564 111 I HA 0.016 4.185 4.170 -0.001 0.000 0.294 111 I C -0.535 175.477 176.117 -0.176 0.000 1.289 111 I CA 0.149 61.173 61.300 -0.460 0.000 1.325 111 I CB 0.336 38.154 38.000 -0.304 0.000 1.039 111 I HN 0.358 nan 8.210 nan 0.000 0.474 112 Y N 1.060 121.201 120.300 -0.265 0.000 2.338 112 Y HA 0.380 4.929 4.550 -0.001 0.000 0.333 112 Y C -0.983 174.824 175.900 -0.155 0.000 0.968 112 Y CA -1.457 56.441 58.100 -0.337 0.000 1.123 112 Y CB 0.868 39.092 38.460 -0.394 0.000 1.165 112 Y HN -0.044 nan 8.280 nan 0.000 0.452 113 D N 8.451 128.500 120.400 -0.585 0.000 2.373 113 D HA 0.345 4.984 4.640 -0.001 0.000 0.227 113 D C -2.187 173.664 176.300 -0.750 0.000 1.091 113 D CA -2.635 51.084 54.000 -0.468 0.000 0.840 113 D CB 2.184 42.872 40.800 -0.187 0.000 1.060 113 D HN 0.334 nan 8.370 nan 0.000 0.502 114 P HA -0.087 nan 4.420 nan 0.000 0.225 114 P C 1.013 178.199 177.300 -0.191 0.000 1.148 114 P CA 0.639 63.469 63.100 -0.449 0.000 0.779 114 P CB 0.364 31.990 31.700 -0.124 0.000 0.780 115 E N 0.432 120.533 120.200 -0.165 0.000 2.204 115 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 115 E C 0.524 177.077 176.600 -0.078 0.000 0.990 115 E CA 0.998 57.343 56.400 -0.092 0.000 0.821 115 E CB -0.098 29.554 29.700 -0.080 0.000 0.750 115 E HN 0.188 nan 8.360 nan 0.000 0.477 116 K N 0.079 120.423 120.400 -0.093 0.000 2.699 116 K HA 0.100 4.419 4.320 -0.001 0.000 0.210 116 K C 0.956 177.611 176.600 0.091 0.000 1.076 116 K CA -0.203 56.043 56.287 -0.069 0.000 1.109 116 K CB 0.559 32.934 32.500 -0.208 0.000 0.862 116 K HN 0.056 nan 8.250 nan 0.000 0.470 117 Q N 1.684 121.565 119.800 0.135 0.000 2.065 117 Q HA -0.336 4.003 4.340 -0.001 0.000 0.213 117 Q C 0.903 177.079 176.000 0.293 0.000 1.012 117 Q CA 2.221 58.214 55.803 0.316 0.000 0.876 117 Q CB 0.102 28.975 28.738 0.226 0.000 0.954 117 Q HN 0.356 nan 8.270 nan 0.000 0.413 118 E N 0.379 120.660 120.200 0.134 0.000 2.147 118 E HA -0.224 4.126 4.350 -0.001 0.000 0.199 118 E C 1.673 178.299 176.600 0.044 0.000 1.005 118 E CA 1.796 58.244 56.400 0.080 0.000 0.810 118 E CB -0.046 29.669 29.700 0.025 0.000 0.736 118 E HN 0.499 nan 8.360 nan 0.000 0.460 119 E N -1.071 119.105 120.200 -0.039 0.000 2.358 119 E HA -0.087 4.262 4.350 -0.001 0.000 0.195 119 E C 1.182 177.662 176.600 -0.200 0.000 1.010 119 E CA 0.336 56.627 56.400 -0.181 0.000 0.856 119 E CB 0.039 29.529 29.700 -0.350 0.000 0.795 119 E HN 0.423 nan 8.360 nan 0.000 0.504 120 Y N 1.279 121.602 120.300 0.038 0.000 2.395 120 Y HA -0.101 4.448 4.550 -0.001 0.000 0.293 120 Y C 2.040 178.004 175.900 0.106 0.000 1.123 120 Y CA 0.920 59.074 58.100 0.090 0.000 1.227 120 Y CB -0.050 38.521 38.460 0.185 0.000 1.012 120 Y HN 0.158 nan 8.280 nan 0.000 0.552 121 N N -0.591 118.224 118.700 0.191 0.000 2.494 121 N HA -0.111 4.628 4.740 -0.001 0.000 0.182 121 N C 0.647 176.122 175.510 -0.058 0.000 1.076 121 N CA 1.088 54.135 53.050 -0.005 0.000 0.908 121 N CB -0.524 37.874 38.487 -0.149 0.000 0.967 121 N HN 0.244 nan 8.380 nan 0.000 0.449 122 D N 1.270 121.649 120.400 -0.035 0.000 2.218 122 D HA -0.094 4.546 4.640 -0.001 0.000 0.204 122 D C 1.873 178.134 176.300 -0.065 0.000 0.976 122 D CA 0.783 54.749 54.000 -0.055 0.000 0.853 122 D CB -0.195 40.573 40.800 -0.053 0.000 0.939 122 D HN 0.651 nan 8.370 nan 0.000 0.481 123 I N -2.066 118.472 120.570 -0.053 0.000 3.111 123 I HA 0.028 4.197 4.170 -0.001 0.000 0.272 123 I C 0.519 176.481 176.117 -0.258 0.000 1.268 123 I CA 0.114 61.383 61.300 -0.050 0.000 1.467 123 I CB -0.237 37.824 38.000 0.102 0.000 1.087 123 I HN -0.211 nan 8.210 nan 0.000 0.467 124 L N 1.694 122.719 121.223 -0.331 0.000 2.395 124 L HA 0.281 4.620 4.340 -0.001 0.000 0.269 124 L C -1.166 175.515 176.870 -0.315 0.000 1.133 124 L CA -1.615 52.901 54.840 -0.540 0.000 0.812 124 L CB 0.128 41.958 42.059 -0.381 0.000 1.125 124 L HN -0.135 nan 8.230 nan 0.000 0.452 125 P HA -0.072 nan 4.420 nan 0.000 0.218 125 P C -0.055 177.192 177.300 -0.087 0.000 1.149 125 P CA 1.246 64.286 63.100 -0.101 0.000 0.817 125 P CB 0.270 31.960 31.700 -0.016 0.000 0.785 126 N N -1.395 117.240 118.700 -0.109 0.000 2.752 126 N HA 0.151 4.890 4.740 -0.001 0.000 0.260 126 N C -2.330 173.111 175.510 -0.116 0.000 1.562 126 N CA -1.019 51.980 53.050 -0.085 0.000 0.788 126 N CB 1.440 39.896 38.487 -0.052 0.000 1.192 126 N HN 0.000 nan 8.380 nan 0.000 0.503 127 P HA -0.172 nan 4.420 nan 0.000 0.220 127 P C 1.455 178.669 177.300 -0.143 0.000 1.148 127 P CA 1.025 64.025 63.100 -0.167 0.000 0.803 127 P CB 0.245 31.859 31.700 -0.143 0.000 0.782 128 E N -0.408 119.733 120.200 -0.097 0.000 2.409 128 E HA -0.140 4.209 4.350 -0.001 0.000 0.198 128 E C 0.510 177.069 176.600 -0.068 0.000 1.024 128 E CA 0.992 57.347 56.400 -0.073 0.000 0.861 128 E CB -0.796 28.873 29.700 -0.052 0.000 0.788 128 E HN 0.248 nan 8.360 nan 0.000 0.521 129 N N 0.743 119.397 118.700 -0.077 0.000 2.230 129 N HA 0.175 4.914 4.740 -0.001 0.000 0.202 129 N C 0.265 175.729 175.510 -0.077 0.000 1.119 129 N CA -0.045 52.968 53.050 -0.062 0.000 0.851 129 N CB 0.470 38.930 38.487 -0.046 0.000 0.990 129 N HN 0.179 nan 8.380 nan 0.000 0.497 130 L N 0.977 122.127 121.223 -0.121 0.000 2.485 130 L HA 0.029 4.369 4.340 -0.001 0.000 0.275 130 L C 0.667 177.487 176.870 -0.084 0.000 1.207 130 L CA 0.109 54.856 54.840 -0.155 0.000 0.855 130 L CB 0.444 42.315 42.059 -0.314 0.000 1.114 130 L HN -0.042 nan 8.230 nan 0.000 0.485 131 D N 3.753 124.124 120.400 -0.048 0.000 2.402 131 D HA 0.045 4.685 4.640 -0.001 0.000 0.235 131 D C 0.886 177.199 176.300 0.022 0.000 1.226 131 D CA -0.307 53.686 54.000 -0.011 0.000 0.918 131 D CB 1.012 41.810 40.800 -0.002 0.000 1.043 131 D HN 0.388 nan 8.370 nan 0.000 0.506 132 M N 2.213 121.823 119.600 0.016 0.000 2.086 132 M HA -0.130 4.349 4.480 -0.001 0.000 0.261 132 M C 1.840 178.182 176.300 0.069 0.000 1.067 132 M CA 1.240 56.576 55.300 0.060 0.000 1.116 132 M CB -0.826 31.794 32.600 0.033 0.000 1.348 132 M HN 0.533 nan 8.290 nan 0.000 0.407 133 E N 0.197 120.414 120.200 0.029 0.000 2.065 133 E HA -0.246 4.104 4.350 -0.001 0.000 0.201 133 E C 2.140 178.739 176.600 -0.001 0.000 1.016 133 E CA 1.667 58.074 56.400 0.012 0.000 0.818 133 E CB 0.086 29.787 29.700 0.003 0.000 0.749 133 E HN 0.457 nan 8.360 nan 0.000 0.453 134 R N -1.024 119.476 120.500 -0.000 0.000 2.090 134 R HA -0.120 4.220 4.340 -0.001 0.000 0.228 134 R C 2.380 178.648 176.300 -0.054 0.000 1.110 134 R CA 1.262 57.341 56.100 -0.036 0.000 0.973 134 R CB -0.400 29.878 30.300 -0.036 0.000 0.869 134 R HN 0.328 nan 8.270 nan 0.000 0.440 135 Y N 1.442 121.667 120.300 -0.125 0.000 2.242 135 Y HA -0.095 4.455 4.550 0.000 0.000 0.291 135 Y C 1.810 177.619 175.900 -0.150 0.000 1.137 135 Y CA 1.309 59.318 58.100 -0.152 0.000 1.181 135 Y CB -0.045 38.346 38.460 -0.115 0.000 0.989 135 Y HN -0.074 nan 8.280 nan 0.000 0.527 136 L N -0.582 120.603 121.223 -0.065 0.000 2.156 136 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 136 L C 2.666 179.426 176.870 -0.183 0.000 1.095 136 L CA 0.964 55.719 54.840 -0.142 0.000 0.770 136 L CB -1.096 40.957 42.059 -0.010 0.000 0.914 136 L HN 0.401 nan 8.230 nan 0.000 0.439 137 G N 0.186 108.905 108.800 -0.136 0.000 2.421 137 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 137 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 137 G C 1.567 176.369 174.900 -0.163 0.000 1.171 137 G CA 0.262 45.294 45.100 -0.113 0.000 0.775 137 G HN 0.094 nan 8.290 nan 0.000 0.543 138 L N 0.324 121.383 121.223 -0.272 0.000 2.017 138 L HA 0.050 4.390 4.340 -0.001 0.000 0.208 138 L C 3.044 179.675 176.870 -0.398 0.000 1.073 138 L CA 1.198 55.844 54.840 -0.324 0.000 0.745 138 L CB -0.957 40.827 42.059 -0.458 0.000 0.894 138 L HN 0.246 nan 8.230 nan 0.000 0.432 139 L N -0.422 120.430 121.223 -0.619 0.000 2.013 139 L HA -0.295 4.044 4.340 -0.001 0.000 0.212 139 L C 2.533 179.081 176.870 -0.536 0.000 1.073 139 L CA 1.756 56.067 54.840 -0.882 0.000 0.753 139 L CB -0.545 41.013 42.059 -0.836 0.000 0.890 139 L HN 0.368 nan 8.230 nan 0.000 0.432 140 E N -0.390 119.650 120.200 -0.268 0.000 2.051 140 E HA -0.297 4.053 4.350 -0.001 0.000 0.192 140 E C 2.239 178.792 176.600 -0.078 0.000 0.991 140 E CA 1.470 57.801 56.400 -0.115 0.000 0.799 140 E CB -0.286 29.377 29.700 -0.062 0.000 0.748 140 E HN 0.406 nan 8.360 nan 0.000 0.449 141 Y N 0.858 121.064 120.300 -0.156 0.000 2.165 141 Y HA -0.197 4.352 4.550 -0.001 0.000 0.286 141 Y C 2.447 178.299 175.900 -0.080 0.000 1.155 141 Y CA 1.941 59.981 58.100 -0.100 0.000 1.164 141 Y CB -0.320 38.084 38.460 -0.093 0.000 0.978 141 Y HN 0.016 nan 8.280 nan 0.000 0.513 142 S N -0.730 114.934 115.700 -0.060 0.000 2.500 142 S HA -0.143 4.326 4.470 -0.001 0.000 0.239 142 S C 1.859 176.480 174.600 0.035 0.000 0.989 142 S CA 1.182 59.347 58.200 -0.059 0.000 0.951 142 S CB -0.330 62.742 63.200 -0.212 0.000 0.759 142 S HN 0.514 nan 8.310 nan 0.000 0.523 143 S N 0.770 116.470 115.700 -0.000 0.000 2.528 143 S HA 0.150 4.620 4.470 -0.001 0.000 0.219 143 S C 0.602 175.169 174.600 -0.056 0.000 0.985 143 S CA 0.071 58.313 58.200 0.071 0.000 0.914 143 S CB 0.149 63.399 63.200 0.084 0.000 0.776 143 S HN 0.393 nan 8.310 nan 0.000 0.526 144 R N 2.675 123.067 120.500 -0.181 0.000 2.242 144 R HA 0.244 4.583 4.340 -0.001 0.000 0.334 144 R C -2.791 173.312 176.300 -0.329 0.000 1.071 144 R CA -1.851 54.090 56.100 -0.266 0.000 0.922 144 R CB -0.069 30.006 30.300 -0.375 0.000 1.023 144 R HN 0.115 nan 8.270 nan 0.000 0.458 145 P HA -0.129 nan 4.420 nan 0.000 0.264 145 P C 0.832 177.813 177.300 -0.533 0.000 1.173 145 P CA 0.417 63.014 63.100 -0.838 0.000 0.761 145 P CB 0.597 31.927 31.700 -0.617 0.000 0.794 146 G N 2.268 110.756 108.800 -0.520 0.000 2.421 146 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.216 146 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.216 146 G C 1.676 176.527 174.900 -0.081 0.000 1.171 146 G CA 1.096 46.136 45.100 -0.101 0.000 0.775 146 G HN 0.597 nan 8.290 nan 0.000 0.543 147 S N 0.669 116.298 115.700 -0.117 0.000 2.413 147 S HA -0.198 4.271 4.470 -0.001 0.000 0.237 147 S C 2.358 176.919 174.600 -0.065 0.000 1.044 147 S CA 2.236 60.399 58.200 -0.061 0.000 1.024 147 S CB -0.554 62.592 63.200 -0.090 0.000 0.829 147 S HN 0.249 nan 8.310 nan 0.000 0.475 148 S N 1.677 117.307 115.700 -0.117 0.000 2.395 148 S HA 0.254 4.723 4.470 -0.001 0.000 0.225 148 S C 1.791 176.353 174.600 -0.062 0.000 1.027 148 S CA 0.953 59.096 58.200 -0.095 0.000 0.965 148 S CB -0.440 62.680 63.200 -0.134 0.000 0.812 148 S HN 0.451 nan 8.310 nan 0.000 0.482 149 L N 1.430 122.614 121.223 -0.065 0.000 2.005 149 L HA -0.067 4.272 4.340 -0.001 0.000 0.207 149 L C 2.320 179.204 176.870 0.024 0.000 1.072 149 L CA 0.930 55.761 54.840 -0.015 0.000 0.744 149 L CB -0.639 41.421 42.059 0.002 0.000 0.895 149 L HN 0.268 nan 8.230 nan 0.000 0.433 150 L N -0.047 121.194 121.223 0.029 0.000 2.030 150 L HA -0.349 3.991 4.340 -0.001 0.000 0.222 150 L C 2.756 179.640 176.870 0.023 0.000 1.082 150 L CA 2.137 56.997 54.840 0.033 0.000 0.785 150 L CB -0.993 41.094 42.059 0.047 0.000 0.895 150 L HN 0.367 nan 8.230 nan 0.000 0.439 151 A N -0.932 121.893 122.820 0.009 0.000 2.070 151 A HA -0.037 4.282 4.320 -0.001 0.000 0.220 151 A C 2.332 179.920 177.584 0.006 0.000 1.159 151 A CA 1.544 53.584 52.037 0.005 0.000 0.656 151 A CB -0.410 18.586 19.000 -0.007 0.000 0.800 151 A HN 0.503 nan 8.150 nan 0.000 0.453 152 A N -0.557 122.268 122.820 0.008 0.000 2.030 152 A HA 0.350 4.670 4.320 -0.001 0.000 0.215 152 A C 0.953 178.551 177.584 0.023 0.000 1.164 152 A CA 0.367 52.411 52.037 0.012 0.000 0.697 152 A CB -0.462 18.545 19.000 0.012 0.000 0.827 152 A HN 0.298 nan 8.150 nan 0.000 0.457 153 V N 2.494 122.426 119.914 0.030 0.000 2.509 153 V HA 0.099 4.218 4.120 -0.001 0.000 0.297 153 V C -2.240 173.867 176.094 0.022 0.000 1.014 153 V CA -0.997 61.323 62.300 0.034 0.000 1.127 153 V CB -0.061 31.784 31.823 0.038 0.000 0.925 153 V HN 0.269 nan 8.190 nan 0.000 0.480 154 P HA 0.185 nan 4.420 nan 0.000 0.269 154 P C -2.006 175.300 177.300 0.010 0.000 1.209 154 P CA -1.393 61.716 63.100 0.014 0.000 0.776 154 P CB 0.039 31.749 31.700 0.015 0.000 0.876 155 P HA -0.147 nan 4.420 nan 0.000 0.220 155 P C 0.921 178.217 177.300 -0.006 0.000 1.144 155 P CA 1.645 64.744 63.100 -0.001 0.000 0.800 155 P CB -0.413 31.286 31.700 -0.002 0.000 0.772 156 T N -4.848 109.705 114.554 -0.002 0.000 3.122 156 T HA 0.137 4.486 4.350 -0.001 0.000 0.250 156 T C 0.381 175.081 174.700 0.001 0.000 1.067 156 T CA -0.323 61.775 62.100 -0.004 0.000 0.966 156 T CB -0.281 68.586 68.868 -0.002 0.000 1.002 156 T HN 0.076 nan 8.240 nan 0.000 0.542 157 E N 1.774 121.979 120.200 0.009 0.000 2.133 157 E HA 0.302 4.652 4.350 -0.001 0.000 0.274 157 E C -0.361 176.246 176.600 0.011 0.000 0.930 157 E CA -0.777 55.638 56.400 0.024 0.000 0.770 157 E CB 0.945 30.670 29.700 0.043 0.000 1.104 157 E HN 0.252 nan 8.360 nan 0.000 0.403 158 K N 3.886 124.287 120.400 0.003 0.000 2.489 158 K HA 0.026 4.346 4.320 -0.001 0.000 0.278 158 K C -0.441 176.130 176.600 -0.049 0.000 1.000 158 K CA 0.178 56.419 56.287 -0.076 0.000 1.012 158 K CB 0.562 32.981 32.500 -0.135 0.000 0.903 158 K HN 0.480 nan 8.250 nan 0.000 0.485 159 R N 4.160 124.557 120.500 -0.170 0.000 2.215 159 R HA 0.199 4.538 4.340 -0.001 0.000 0.336 159 R C -0.964 175.156 176.300 -0.300 0.000 0.996 159 R CA -0.487 55.541 56.100 -0.120 0.000 0.847 159 R CB 0.527 30.771 30.300 -0.093 0.000 1.127 159 R HN 0.391 nan 8.270 nan 0.000 0.465 160 F N 2.689 122.510 119.950 -0.215 0.000 2.371 160 F HA 0.222 4.748 4.527 -0.001 0.000 0.363 160 F C 0.308 176.018 175.800 -0.150 0.000 1.122 160 F CA -0.653 57.134 58.000 -0.356 0.000 1.129 160 F CB 1.301 39.750 39.000 -0.919 0.000 1.173 160 F HN 0.086 nan 8.300 nan 0.000 0.489 161 V N 4.286 124.187 119.914 -0.021 0.000 2.398 161 V HA 0.331 4.450 4.120 -0.001 0.000 0.286 161 V C -0.037 176.156 176.094 0.166 0.000 1.026 161 V CA -1.218 61.021 62.300 -0.102 0.000 0.868 161 V CB 1.509 32.765 31.823 -0.945 0.000 0.982 161 V HN 0.581 nan 8.190 nan 0.000 0.443 162 K N 2.810 123.346 120.400 0.225 0.000 2.156 162 K HA 0.687 5.006 4.320 -0.001 0.000 0.271 162 K C -0.650 176.003 176.600 0.089 0.000 0.995 162 K CA -0.101 56.207 56.287 0.035 0.000 0.890 162 K CB 1.599 34.005 32.500 -0.156 0.000 1.073 162 K HN 0.821 nan 8.250 nan 0.000 0.454 163 T N 1.782 116.334 114.554 -0.002 0.000 2.885 163 T HA 0.273 4.622 4.350 -0.001 0.000 0.322 163 T C -0.716 173.922 174.700 -0.102 0.000 1.387 163 T CA -0.621 61.535 62.100 0.094 0.000 1.041 163 T CB 0.891 69.962 68.868 0.338 0.000 1.287 163 T HN 0.733 nan 8.240 nan 0.000 0.491 164 H N 2.308 121.540 119.070 0.270 0.000 2.893 164 H HA 0.385 4.940 4.556 -0.001 0.000 0.270 164 H C 0.424 175.934 175.328 0.304 0.000 1.095 164 H CA -0.056 56.115 56.048 0.205 0.000 1.186 164 H CB 0.367 30.177 29.762 0.080 0.000 1.562 164 H HN 0.333 nan 8.280 nan 0.000 0.536 165 L N 3.667 125.069 121.223 0.299 0.000 2.456 165 L HA 0.101 4.441 4.340 -0.001 0.000 0.272 165 L C -1.745 175.115 176.870 -0.016 0.000 1.189 165 L CA -1.525 53.391 54.840 0.126 0.000 0.846 165 L CB 0.207 42.358 42.059 0.153 0.000 1.111 165 L HN -0.018 nan 8.230 nan 0.000 0.475 166 P HA 0.105 nan 4.420 nan 0.000 0.274 166 P C 0.646 177.839 177.300 -0.177 0.000 1.256 166 P CA -0.432 62.343 63.100 -0.543 0.000 0.795 166 P CB 0.828 32.011 31.700 -0.863 0.000 1.038 167 L N 0.381 121.535 121.223 -0.115 0.000 2.093 167 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 167 L C 2.396 179.311 176.870 0.076 0.000 1.085 167 L CA 1.969 56.800 54.840 -0.015 0.000 0.755 167 L CB -1.026 41.017 42.059 -0.026 0.000 0.904 167 L HN 0.407 nan 8.230 nan 0.000 0.435 168 S N -0.238 115.529 115.700 0.111 0.000 2.507 168 S HA -0.053 4.417 4.470 -0.001 0.000 0.235 168 S C 1.626 176.528 174.600 0.503 0.000 0.988 168 S CA 0.714 59.083 58.200 0.282 0.000 0.944 168 S CB -0.369 62.976 63.200 0.243 0.000 0.762 168 S HN 0.418 nan 8.310 nan 0.000 0.526 169 L N -0.324 121.129 121.223 0.383 0.000 2.640 169 L HA 0.420 4.759 4.340 -0.001 0.000 0.230 169 L C 0.683 177.911 176.870 0.596 0.000 1.123 169 L CA 0.081 55.278 54.840 0.595 0.000 0.900 169 L CB -0.175 42.123 42.059 0.399 0.000 1.146 169 L HN 0.307 nan 8.230 nan 0.000 0.484 170 M N -0.580 119.234 119.600 0.357 0.000 2.777 170 M HA 0.441 4.920 4.480 -0.001 0.000 0.307 170 M C -2.428 173.835 176.300 -0.062 0.000 1.228 170 M CA -1.877 53.523 55.300 0.168 0.000 0.871 170 M CB 1.936 34.583 32.600 0.077 0.000 1.721 170 M HN -0.368 nan 8.290 nan 0.000 0.487 171 P HA 0.032 nan 4.420 nan 0.000 0.262 171 P C -2.457 174.701 177.300 -0.237 0.000 1.182 171 P CA -0.362 62.540 63.100 -0.329 0.000 0.761 171 P CB -0.447 31.143 31.700 -0.183 0.000 0.795 172 P HA -0.013 nan 4.420 nan 0.000 0.272 172 P C -0.098 177.149 177.300 -0.087 0.000 1.223 172 P CA 0.108 63.148 63.100 -0.100 0.000 0.784 172 P CB 0.284 31.954 31.700 -0.051 0.000 0.923 173 N N -0.599 118.070 118.700 -0.052 0.000 2.828 173 N HA -0.233 4.506 4.740 -0.001 0.000 0.248 173 N C 1.293 176.768 175.510 -0.058 0.000 1.044 173 N CA 0.678 53.701 53.050 -0.045 0.000 0.851 173 N CB -1.294 37.170 38.487 -0.038 0.000 1.136 173 N HN 0.575 nan 8.380 nan 0.000 0.572 174 M N -0.775 118.774 119.600 -0.085 0.000 2.202 174 M HA -0.118 4.361 4.480 -0.001 0.000 0.262 174 M C 1.390 177.644 176.300 -0.077 0.000 1.063 174 M CA 1.759 56.997 55.300 -0.104 0.000 1.097 174 M CB -0.459 32.031 32.600 -0.184 0.000 1.382 174 M HN 0.202 nan 8.290 nan 0.000 0.413 175 L N 0.707 121.896 121.223 -0.057 0.000 2.633 175 L HA -0.090 4.250 4.340 -0.001 0.000 0.235 175 L C 1.210 178.075 176.870 -0.008 0.000 1.163 175 L CA 0.151 54.980 54.840 -0.018 0.000 0.859 175 L CB -0.952 41.108 42.059 0.001 0.000 0.973 175 L HN 0.339 nan 8.230 nan 0.000 0.451 176 D N -0.718 119.671 120.400 -0.018 0.000 2.234 176 D HA -0.070 4.569 4.640 -0.001 0.000 0.205 176 D C 2.010 178.302 176.300 -0.014 0.000 0.962 176 D CA 1.145 55.136 54.000 -0.014 0.000 0.855 176 D CB 0.295 41.085 40.800 -0.017 0.000 0.951 176 D HN 0.222 nan 8.370 nan 0.000 0.500 177 T N -0.039 114.507 114.554 -0.013 0.000 3.044 177 T HA 0.100 4.449 4.350 -0.001 0.000 0.237 177 T C 0.957 175.661 174.700 0.007 0.000 1.001 177 T CA 0.173 62.270 62.100 -0.005 0.000 1.160 177 T CB 0.603 69.471 68.868 0.000 0.000 0.889 177 T HN 0.043 nan 8.240 nan 0.000 0.442 178 V N 0.692 120.618 119.914 0.021 0.000 2.769 178 V HA 0.635 4.754 4.120 -0.001 0.000 0.312 178 V C -0.911 175.235 176.094 0.088 0.000 1.058 178 V CA -1.340 61.005 62.300 0.075 0.000 0.952 178 V CB 1.704 33.631 31.823 0.173 0.000 1.019 178 V HN 0.100 nan 8.190 nan 0.000 0.445 179 K N 4.391 124.861 120.400 0.116 0.000 2.144 179 K HA 0.602 4.922 4.320 -0.001 0.000 0.270 179 K C -0.711 176.117 176.600 0.381 0.000 1.005 179 K CA -0.479 55.930 56.287 0.203 0.000 0.932 179 K CB 1.790 34.292 32.500 0.003 0.000 1.021 179 K HN 0.897 nan 8.250 nan 0.000 0.462 180 M N 2.157 122.044 119.600 0.479 0.000 2.327 180 M HA 0.224 4.704 4.480 -0.001 0.000 0.298 180 M C -1.656 174.812 176.300 0.280 0.000 1.065 180 M CA -0.871 54.664 55.300 0.391 0.000 0.916 180 M CB 1.890 34.638 32.600 0.247 0.000 1.630 180 M HN 0.296 nan 8.290 nan 0.000 0.442 181 V N 5.104 125.152 119.914 0.222 0.000 2.407 181 V HA 0.355 4.474 4.120 -0.001 0.000 0.278 181 V C -1.158 174.997 176.094 0.100 0.000 1.037 181 V CA -0.472 61.843 62.300 0.025 0.000 0.900 181 V CB 1.109 32.961 31.823 0.049 0.000 0.983 181 V HN 0.794 nan 8.190 nan 0.000 0.459 182 Y N 5.370 125.603 120.300 -0.110 0.000 2.364 182 Y HA 0.628 5.178 4.550 -0.001 0.000 0.340 182 Y C -0.822 174.873 175.900 -0.342 0.000 0.975 182 Y CA -0.964 57.047 58.100 -0.149 0.000 1.089 182 Y CB 1.388 39.767 38.460 -0.136 0.000 1.192 182 Y HN 0.411 nan 8.280 nan 0.000 0.454 183 L N 5.948 126.790 121.223 -0.636 0.000 2.313 183 L HA 0.713 5.052 4.340 -0.001 0.000 0.283 183 L C -0.396 176.121 176.870 -0.588 0.000 1.013 183 L CA -0.452 54.094 54.840 -0.489 0.000 0.816 183 L CB 0.988 42.941 42.059 -0.177 0.000 1.236 183 L HN 0.877 nan 8.230 nan 0.000 0.419 184 A N 5.558 128.119 122.820 -0.432 0.000 2.337 184 A HA 0.903 5.223 4.320 -0.001 0.000 0.331 184 A C -0.496 177.229 177.584 0.236 0.000 1.137 184 A CA -0.644 51.347 52.037 -0.077 0.000 0.807 184 A CB 1.910 20.811 19.000 -0.165 0.000 1.250 184 A HN 0.755 nan 8.150 nan 0.000 0.468 185 R N 0.874 121.664 120.500 0.483 0.000 2.707 185 R HA 0.240 4.580 4.340 -0.001 0.000 0.272 185 R C -1.556 175.012 176.300 0.445 0.000 1.011 185 R CA -0.678 55.720 56.100 0.495 0.000 0.893 185 R CB 1.456 31.895 30.300 0.233 0.000 1.233 185 R HN 0.818 nan 8.270 nan 0.000 0.464 186 D N 3.592 124.139 120.400 0.245 0.000 2.581 186 D HA -0.029 4.610 4.640 -0.001 0.000 0.238 186 D C -1.549 174.609 176.300 -0.236 0.000 1.145 186 D CA -0.988 52.907 54.000 -0.174 0.000 0.866 186 D CB 1.404 42.136 40.800 -0.115 0.000 1.151 186 D HN 0.289 nan 8.370 nan 0.000 0.500 187 P HA -0.122 nan 4.420 nan 0.000 0.216 187 P C 1.198 178.444 177.300 -0.091 0.000 1.150 187 P CA 1.214 64.035 63.100 -0.464 0.000 0.837 187 P CB 0.217 31.625 31.700 -0.487 0.000 0.786 188 R N -0.552 119.800 120.500 -0.246 0.000 2.120 188 R HA -0.096 4.243 4.340 -0.001 0.000 0.234 188 R C 1.958 178.207 176.300 -0.085 0.000 1.123 188 R CA 1.346 57.246 56.100 -0.333 0.000 0.975 188 R CB -0.616 28.873 30.300 -1.353 0.000 0.866 188 R HN 0.259 nan 8.270 nan 0.000 0.446 189 D N -0.254 120.086 120.400 -0.100 0.000 2.162 189 D HA -0.064 4.576 4.640 -0.001 0.000 0.203 189 D C 1.872 178.131 176.300 -0.067 0.000 0.967 189 D CA 0.910 54.906 54.000 -0.007 0.000 0.840 189 D CB 0.205 41.034 40.800 0.049 0.000 0.972 189 D HN 0.012 nan 8.370 nan 0.000 0.482 190 V N 1.907 121.771 119.914 -0.083 0.000 2.407 190 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 190 V C 2.624 178.593 176.094 -0.209 0.000 1.055 190 V CA 1.759 64.008 62.300 -0.085 0.000 1.049 190 V CB -0.700 31.122 31.823 -0.002 0.000 0.662 190 V HN 0.144 nan 8.190 nan 0.000 0.455 191 A N -0.092 122.554 122.820 -0.289 0.000 1.865 191 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 191 A C 2.399 180.048 177.584 0.108 0.000 1.191 191 A CA 2.354 54.264 52.037 -0.212 0.000 0.623 191 A CB -0.749 18.445 19.000 0.323 0.000 0.826 191 A HN 0.342 nan 8.150 nan 0.000 0.444 192 V N -0.733 119.154 119.914 -0.044 0.000 2.307 192 V HA -0.188 3.931 4.120 -0.001 0.000 0.245 192 V C 2.775 178.762 176.094 -0.178 0.000 1.045 192 V CA 2.260 64.304 62.300 -0.428 0.000 1.024 192 V CB -0.835 30.539 31.823 -0.747 0.000 0.651 192 V HN 0.632 nan 8.190 nan 0.000 0.449 193 S N -0.608 115.019 115.700 -0.122 0.000 2.370 193 S HA -0.213 4.257 4.470 -0.001 0.000 0.226 193 S C 2.266 176.828 174.600 -0.064 0.000 1.033 193 S CA 2.038 60.195 58.200 -0.072 0.000 1.011 193 S CB -0.289 62.834 63.200 -0.128 0.000 0.852 193 S HN 0.564 nan 8.310 nan 0.000 0.457 194 S N 0.243 115.884 115.700 -0.098 0.000 2.402 194 S HA -0.003 4.466 4.470 -0.001 0.000 0.229 194 S C 1.381 175.782 174.600 -0.332 0.000 1.021 194 S CA 1.062 59.221 58.200 -0.068 0.000 0.974 194 S CB -0.467 62.778 63.200 0.076 0.000 0.800 194 S HN 0.707 nan 8.310 nan 0.000 0.484 195 F N 2.244 121.698 119.950 -0.828 0.000 2.102 195 F HA -0.143 4.384 4.527 -0.001 0.000 0.298 195 F C 2.266 177.690 175.800 -0.626 0.000 1.105 195 F CA 1.782 59.041 58.000 -1.235 0.000 1.239 195 F CB -0.585 37.872 39.000 -0.905 0.000 0.991 195 F HN 0.285 nan 8.300 nan 0.000 0.474 196 H N -1.147 117.575 119.070 -0.579 0.000 2.428 196 H HA -0.133 4.422 4.556 -0.001 0.000 0.296 196 H C 2.326 177.446 175.328 -0.348 0.000 1.062 196 H CA 1.649 57.371 56.048 -0.544 0.000 1.350 196 H CB -0.796 28.814 29.762 -0.253 0.000 1.403 196 H HN 0.485 nan 8.280 nan 0.000 0.533 197 H N 0.939 119.903 119.070 -0.178 0.000 2.353 197 H HA -0.043 4.513 4.556 -0.001 0.000 0.300 197 H C 2.035 177.307 175.328 -0.092 0.000 1.090 197 H CA 1.308 57.304 56.048 -0.088 0.000 1.327 197 H CB 0.132 29.875 29.762 -0.031 0.000 1.383 197 H HN 0.299 nan 8.280 nan 0.000 0.508 198 A N 1.583 124.366 122.820 -0.063 0.000 2.019 198 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 198 A C 2.548 179.994 177.584 -0.231 0.000 1.164 198 A CA 0.960 52.956 52.037 -0.069 0.000 0.644 198 A CB -0.390 18.598 19.000 -0.021 0.000 0.805 198 A HN 0.328 nan 8.150 nan 0.000 0.449 199 R N -1.259 119.007 120.500 -0.389 0.000 2.075 199 R HA -0.017 4.322 4.340 -0.001 0.000 0.226 199 R C 2.110 178.166 176.300 -0.407 0.000 1.114 199 R CA 1.217 57.077 56.100 -0.401 0.000 0.972 199 R CB -0.760 29.225 30.300 -0.526 0.000 0.869 199 R HN 0.552 nan 8.270 nan 0.000 0.437 200 L N 1.182 122.189 121.223 -0.360 0.000 2.012 200 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 200 L C 1.819 178.454 176.870 -0.391 0.000 1.073 200 L CA 1.793 56.422 54.840 -0.351 0.000 0.748 200 L CB -0.341 41.577 42.059 -0.235 0.000 0.891 200 L HN 0.087 nan 8.230 nan 0.000 0.431 201 L N -1.934 119.104 121.223 -0.309 0.000 2.591 201 L HA 0.040 4.379 4.340 -0.001 0.000 0.228 201 L C 0.189 177.107 176.870 0.080 0.000 1.133 201 L CA -0.016 54.758 54.840 -0.110 0.000 0.880 201 L CB -0.207 41.782 42.059 -0.116 0.000 1.033 201 L HN 0.280 nan 8.230 nan 0.000 0.450 202 Y N -2.145 118.126 120.300 -0.050 0.000 4.134 202 Y HA -0.252 4.297 4.550 -0.001 0.000 0.234 202 Y C 1.329 177.228 175.900 -0.002 0.000 1.200 202 Y CA -0.140 57.965 58.100 0.007 0.000 1.958 202 Y CB -2.319 36.187 38.460 0.076 0.000 1.605 202 Y HN 0.114 nan 8.280 nan 0.000 0.690 203 L N -1.212 119.997 121.223 -0.023 0.000 2.240 203 L HA 0.011 4.350 4.340 -0.001 0.000 0.211 203 L C 1.159 178.084 176.870 0.092 0.000 1.106 203 L CA 0.507 55.242 54.840 -0.175 0.000 0.793 203 L CB -0.009 41.940 42.059 -0.183 0.000 0.927 203 L HN 0.281 nan 8.230 nan 0.000 0.446 204 L N 0.056 121.348 121.223 0.114 0.000 2.344 204 L HA 0.372 4.712 4.340 -0.001 0.000 0.272 204 L C -0.210 176.762 176.870 0.169 0.000 1.035 204 L CA -0.337 54.603 54.840 0.168 0.000 0.807 204 L CB 0.995 43.123 42.059 0.115 0.000 1.237 204 L HN -0.070 nan 8.230 nan 0.000 0.442 205 N N 2.956 121.767 118.700 0.185 0.000 2.468 205 N HA 0.168 4.907 4.740 -0.001 0.000 0.265 205 N C 0.977 176.571 175.510 0.140 0.000 1.199 205 N CA 0.711 53.858 53.050 0.161 0.000 0.928 205 N CB 1.252 39.829 38.487 0.150 0.000 1.059 205 N HN 0.710 nan 8.380 nan 0.000 0.467 206 K N 2.495 122.973 120.400 0.130 0.000 2.160 206 K HA -0.251 4.069 4.320 -0.001 0.000 0.206 206 K C 1.542 178.208 176.600 0.109 0.000 1.047 206 K CA 1.886 58.241 56.287 0.113 0.000 0.930 206 K CB -0.826 31.739 32.500 0.109 0.000 0.720 206 K HN 0.802 nan 8.250 nan 0.000 0.450 207 Q N 0.185 120.048 119.800 0.105 0.000 2.389 207 Q HA 0.171 4.511 4.340 -0.001 0.000 0.204 207 Q C 0.956 177.019 176.000 0.105 0.000 0.944 207 Q CA 0.241 56.101 55.803 0.094 0.000 0.908 207 Q CB 0.289 29.073 28.738 0.076 0.000 1.002 207 Q HN 0.355 nan 8.270 nan 0.000 0.493 208 S N 1.645 117.423 115.700 0.130 0.000 2.593 208 S HA 0.239 4.708 4.470 -0.001 0.000 0.269 208 S C 0.049 174.762 174.600 0.189 0.000 1.334 208 S CA -0.595 57.693 58.200 0.147 0.000 1.015 208 S CB 0.427 63.732 63.200 0.175 0.000 0.912 208 S HN 0.494 nan 8.310 nan 0.000 0.541 209 N N -0.284 118.509 118.700 0.155 0.000 2.966 209 N HA 0.346 5.085 4.740 -0.001 0.000 0.314 209 N C 0.276 175.765 175.510 -0.036 0.000 1.397 209 N CA -0.942 52.184 53.050 0.128 0.000 0.776 209 N CB -0.337 38.184 38.487 0.057 0.000 1.576 209 N HN 0.369 nan 8.380 nan 0.000 0.592 210 F N 0.347 119.949 119.950 -0.580 0.000 2.161 210 F HA 0.013 4.540 4.527 -0.001 0.000 0.300 210 F C 2.013 177.644 175.800 -0.282 0.000 1.089 210 F CA 1.659 59.148 58.000 -0.853 0.000 1.282 210 F CB -0.089 38.304 39.000 -1.013 0.000 1.010 210 F HN 0.622 nan 8.300 nan 0.000 0.485 211 K N 0.205 120.408 120.400 -0.328 0.000 2.032 211 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 211 K C 1.831 178.313 176.600 -0.197 0.000 1.048 211 K CA 1.903 58.011 56.287 -0.297 0.000 0.927 211 K CB -0.385 32.033 32.500 -0.138 0.000 0.712 211 K HN 0.270 nan 8.250 nan 0.000 0.441 212 D N -0.060 120.278 120.400 -0.102 0.000 2.149 212 D HA -0.195 4.445 4.640 -0.001 0.000 0.198 212 D C 1.736 178.000 176.300 -0.060 0.000 0.990 212 D CA 1.042 55.015 54.000 -0.046 0.000 0.839 212 D CB -0.245 40.572 40.800 0.027 0.000 0.948 212 D HN 0.203 nan 8.370 nan 0.000 0.460 213 F N 0.902 120.729 119.950 -0.206 0.000 2.128 213 F HA -0.121 4.405 4.527 -0.001 0.000 0.295 213 F C 2.367 178.021 175.800 -0.244 0.000 1.100 213 F CA 1.155 59.044 58.000 -0.185 0.000 1.260 213 F CB -0.296 38.649 39.000 -0.093 0.000 1.009 213 F HN 0.038 nan 8.300 nan 0.000 0.476 214 W N 1.854 122.836 121.300 -0.531 0.000 2.331 214 W HA -0.226 4.433 4.660 -0.001 0.000 0.291 214 W C 1.758 178.149 176.519 -0.214 0.000 1.214 214 W CA 1.779 58.806 57.345 -0.529 0.000 1.228 214 W CB -0.159 28.722 29.460 -0.964 0.000 1.135 214 W HN 0.130 nan 8.180 nan 0.000 0.537 215 E N 0.516 120.504 120.200 -0.354 0.000 2.031 215 E HA -0.282 4.067 4.350 -0.001 0.000 0.193 215 E C 2.074 178.418 176.600 -0.425 0.000 0.994 215 E CA 1.792 58.017 56.400 -0.292 0.000 0.800 215 E CB -0.981 28.622 29.700 -0.162 0.000 0.752 215 E HN 0.402 nan 8.360 nan 0.000 0.447 216 M N -0.236 119.124 119.600 -0.399 0.000 2.117 216 M HA -0.170 4.310 4.480 -0.001 0.000 0.262 216 M C 2.085 178.108 176.300 -0.461 0.000 1.065 216 M CA 1.354 56.413 55.300 -0.403 0.000 1.114 216 M CB -0.136 32.229 32.600 -0.392 0.000 1.361 216 M HN 0.078 nan 8.290 nan 0.000 0.408 217 F N 0.172 119.694 119.950 -0.713 0.000 2.128 217 F HA -0.218 4.308 4.527 -0.001 0.000 0.295 217 F C 2.672 178.068 175.800 -0.673 0.000 1.100 217 F CA 2.029 59.674 58.000 -0.592 0.000 1.260 217 F CB -0.608 38.080 39.000 -0.521 0.000 1.009 217 F HN 0.394 nan 8.300 nan 0.000 0.476 218 H N -0.344 117.960 119.070 -1.278 0.000 2.502 218 H HA 0.039 4.595 4.556 -0.001 0.000 0.283 218 H C 2.042 176.648 175.328 -1.204 0.000 1.015 218 H CA 1.148 56.063 56.048 -1.889 0.000 1.298 218 H CB -0.775 27.295 29.762 -2.820 0.000 1.411 218 H HN 0.267 nan 8.280 nan 0.000 0.556 219 R N 0.445 120.072 120.500 -1.455 0.000 2.276 219 R HA 0.042 4.381 4.340 -0.001 0.000 0.203 219 R C 0.634 176.625 176.300 -0.516 0.000 1.017 219 R CA 0.719 56.245 56.100 -0.957 0.000 1.010 219 R CB 0.135 29.961 30.300 -0.790 0.000 0.900 219 R HN 0.646 nan 8.270 nan 0.000 0.469 220 G N 0.279 108.796 108.800 -0.471 0.000 2.203 220 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.231 220 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.231 220 G C 0.070 174.813 174.900 -0.262 0.000 1.058 220 G CA -0.201 44.724 45.100 -0.292 0.000 0.781 220 G HN 0.304 nan 8.290 nan 0.000 0.496 221 L N -0.956 120.090 121.223 -0.295 0.000 3.358 221 L HA 0.422 4.762 4.340 -0.001 0.000 0.301 221 L C 0.185 176.889 176.870 -0.275 0.000 1.276 221 L CA -0.607 54.063 54.840 -0.284 0.000 1.028 221 L CB 0.324 42.230 42.059 -0.255 0.000 1.421 221 L HN 0.293 nan 8.230 nan 0.000 0.604 222 Y N 0.180 120.271 120.300 -0.347 0.000 2.621 222 Y HA 0.415 4.964 4.550 -0.001 0.000 0.334 222 Y C 0.732 176.534 175.900 -0.163 0.000 1.074 222 Y CA -1.067 56.876 58.100 -0.260 0.000 1.149 222 Y CB 1.379 39.811 38.460 -0.046 0.000 1.302 222 Y HN -0.073 nan 8.280 nan 0.000 0.501 223 T N 5.749 119.701 114.554 -1.003 0.000 2.765 223 T HA 0.016 4.365 4.350 -0.001 0.000 0.275 223 T C 0.279 174.938 174.700 -0.069 0.000 1.007 223 T CA 0.915 62.693 62.100 -0.538 0.000 1.175 223 T CB -0.256 68.269 68.868 -0.572 0.000 0.993 223 T HN 0.665 nan 8.240 nan 0.000 0.510 224 L N 1.188 122.427 121.223 0.026 0.000 5.081 224 L HA -0.199 4.141 4.340 -0.001 0.000 0.423 224 L C 1.443 178.632 176.870 0.532 0.000 1.019 224 L CA 1.888 56.867 54.840 0.233 0.000 1.223 224 L CB -3.132 39.000 42.059 0.123 0.000 1.940 224 L HN 1.033 nan 8.230 nan 0.000 0.675 225 T N -1.960 112.842 114.554 0.414 0.000 2.748 225 T HA 0.450 4.799 4.350 -0.001 0.000 0.304 225 T C -2.247 172.577 174.700 0.207 0.000 1.041 225 T CA -1.225 61.009 62.100 0.224 0.000 1.033 225 T CB 0.561 69.392 68.868 -0.062 0.000 0.995 225 T HN 0.144 nan 8.240 nan 0.000 0.536 226 P HA 0.073 nan 4.420 nan 0.000 0.267 226 P C 0.222 177.590 177.300 0.115 0.000 1.209 226 P CA -0.336 62.775 63.100 0.019 0.000 0.763 226 P CB 0.088 31.774 31.700 -0.024 0.000 0.816 227 Y N 4.523 124.723 120.300 -0.165 0.000 2.069 227 Y HA -0.301 4.249 4.550 -0.001 0.000 0.278 227 Y C 1.739 177.587 175.900 -0.087 0.000 1.175 227 Y CA 1.833 59.738 58.100 -0.326 0.000 1.134 227 Y CB -0.957 37.140 38.460 -0.605 0.000 0.965 227 Y HN 0.223 nan 8.280 nan 0.000 0.498 228 F N 0.314 120.218 119.950 -0.077 0.000 2.234 228 F HA -0.154 4.373 4.527 -0.001 0.000 0.299 228 F C 2.324 178.074 175.800 -0.084 0.000 1.087 228 F CA 1.219 59.109 58.000 -0.182 0.000 1.340 228 F CB -0.170 38.747 39.000 -0.138 0.000 1.031 228 F HN 0.062 nan 8.300 nan 0.000 0.500 229 E N -0.572 119.730 120.200 0.171 0.000 2.077 229 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 229 E C 2.134 178.898 176.600 0.273 0.000 0.989 229 E CA 1.081 57.582 56.400 0.169 0.000 0.800 229 E CB -0.873 28.859 29.700 0.053 0.000 0.746 229 E HN 0.453 nan 8.360 nan 0.000 0.452 230 H N 1.002 120.223 119.070 0.252 0.000 2.251 230 H HA -0.117 4.438 4.556 -0.001 0.000 0.294 230 H C 2.154 177.553 175.328 0.119 0.000 1.078 230 H CA 2.040 58.215 56.048 0.210 0.000 1.246 230 H CB -0.185 29.709 29.762 0.219 0.000 1.358 230 H HN -0.030 nan 8.280 nan 0.000 0.488 231 V N 1.455 121.514 119.914 0.241 0.000 2.343 231 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 231 V C 2.670 178.858 176.094 0.156 0.000 1.051 231 V CA 1.962 64.390 62.300 0.214 0.000 1.036 231 V CB -0.438 31.426 31.823 0.068 0.000 0.654 231 V HN 0.356 nan 8.190 nan 0.000 0.451 232 K N -0.359 120.120 120.400 0.131 0.000 2.152 232 K HA -0.222 4.098 4.320 -0.001 0.000 0.206 232 K C 2.179 178.845 176.600 0.111 0.000 1.048 232 K CA 1.585 57.951 56.287 0.131 0.000 0.933 232 K CB -0.128 32.436 32.500 0.107 0.000 0.721 232 K HN 0.578 nan 8.250 nan 0.000 0.447 233 E N 0.356 120.593 120.200 0.062 0.000 2.015 233 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 233 E C 2.035 178.602 176.600 -0.054 0.000 0.991 233 E CA 1.028 57.433 56.400 0.009 0.000 0.802 233 E CB -0.086 29.611 29.700 -0.005 0.000 0.759 233 E HN 0.301 nan 8.360 nan 0.000 0.447 234 A N 1.396 124.113 122.820 -0.171 0.000 1.986 234 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 234 A C 1.923 179.481 177.584 -0.043 0.000 1.171 234 A CA 1.248 53.126 52.037 -0.265 0.000 0.640 234 A CB -1.043 17.278 19.000 -1.132 0.000 0.811 234 A HN 0.635 nan 8.150 nan 0.000 0.451 235 W N 0.422 121.557 121.300 -0.274 0.000 2.388 235 W HA -0.097 4.562 4.660 -0.001 0.000 0.294 235 W C 2.219 178.500 176.519 -0.397 0.000 1.212 235 W CA 1.416 58.403 57.345 -0.598 0.000 1.271 235 W CB -0.102 29.038 29.460 -0.533 0.000 1.126 235 W HN 0.428 nan 8.180 nan 0.000 0.535 236 A N 0.573 123.286 122.820 -0.178 0.000 2.015 236 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 236 A C 1.693 179.135 177.584 -0.237 0.000 1.163 236 A CA 1.149 53.060 52.037 -0.209 0.000 0.646 236 A CB -0.452 18.512 19.000 -0.061 0.000 0.806 236 A HN 0.109 nan 8.150 nan 0.000 0.448 237 K N -0.200 120.077 120.400 -0.204 0.000 2.446 237 K HA 0.072 4.392 4.320 -0.001 0.000 0.203 237 K C 1.451 177.929 176.600 -0.202 0.000 1.027 237 K CA 0.195 56.392 56.287 -0.151 0.000 1.166 237 K CB 0.146 32.602 32.500 -0.072 0.000 0.869 237 K HN 0.691 nan 8.250 nan 0.000 0.504 238 R N 0.501 120.741 120.500 -0.433 0.000 2.152 238 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 238 R C 0.814 176.862 176.300 -0.419 0.000 1.117 238 R CA 1.373 57.147 56.100 -0.542 0.000 0.981 238 R CB -0.049 29.566 30.300 -1.141 0.000 0.870 238 R HN 0.194 nan 8.270 nan 0.000 0.451 239 H N 0.181 119.125 119.070 -0.211 0.000 2.539 239 H HA 0.118 4.673 4.556 -0.001 0.000 0.269 239 H C -0.256 175.040 175.328 -0.053 0.000 0.980 239 H CA -0.105 55.867 56.048 -0.127 0.000 1.152 239 H CB -0.175 29.503 29.762 -0.141 0.000 1.407 239 H HN 0.309 nan 8.280 nan 0.000 0.564 240 D N 2.005 122.437 120.400 0.053 0.000 2.450 240 D HA -0.029 4.610 4.640 -0.001 0.000 0.247 240 D C -1.495 174.873 176.300 0.113 0.000 1.162 240 D CA -1.478 52.560 54.000 0.063 0.000 0.879 240 D CB 1.944 42.768 40.800 0.041 0.000 1.163 240 D HN 0.049 nan 8.370 nan 0.000 0.472 241 P HA -0.141 nan 4.420 nan 0.000 0.217 241 P C 0.527 177.940 177.300 0.189 0.000 1.151 241 P CA 1.046 64.216 63.100 0.116 0.000 0.849 241 P CB 0.272 32.000 31.700 0.048 0.000 0.787 242 N N -1.647 117.153 118.700 0.167 0.000 2.322 242 N HA 0.108 4.848 4.740 -0.001 0.000 0.194 242 N C 0.252 176.039 175.510 0.462 0.000 1.126 242 N CA 0.128 53.307 53.050 0.216 0.000 0.845 242 N CB -0.300 38.240 38.487 0.087 0.000 0.976 242 N HN 0.192 nan 8.380 nan 0.000 0.475 243 M N 0.781 120.615 119.600 0.390 0.000 2.311 243 M HA 0.435 4.915 4.480 -0.001 0.000 0.325 243 M C -1.809 174.488 176.300 -0.004 0.000 1.061 243 M CA -0.928 54.495 55.300 0.205 0.000 0.957 243 M CB 1.608 34.260 32.600 0.087 0.000 1.646 243 M HN -0.154 nan 8.290 nan 0.000 0.434 244 L N 6.108 127.109 121.223 -0.371 0.000 2.353 244 L HA 0.541 4.880 4.340 -0.001 0.000 0.270 244 L C -2.083 174.693 176.870 -0.155 0.000 1.003 244 L CA -0.063 54.463 54.840 -0.523 0.000 0.862 244 L CB 0.718 41.961 42.059 -1.360 0.000 1.221 244 L HN 0.756 nan 8.230 nan 0.000 0.430 245 F N 5.813 125.667 119.950 -0.160 0.000 2.390 245 F HA 0.597 5.124 4.527 -0.001 0.000 0.361 245 F C -0.830 174.906 175.800 -0.107 0.000 1.124 245 F CA -0.252 57.703 58.000 -0.075 0.000 1.149 245 F CB 0.466 39.414 39.000 -0.087 0.000 1.160 245 F HN 0.324 nan 8.300 nan 0.000 0.501 246 L N 6.009 127.069 121.223 -0.272 0.000 2.341 246 L HA 0.503 4.843 4.340 -0.001 0.000 0.267 246 L C -1.121 175.509 176.870 -0.400 0.000 1.009 246 L CA -0.988 53.720 54.840 -0.221 0.000 0.819 246 L CB 2.003 43.923 42.059 -0.231 0.000 1.323 246 L HN 0.397 nan 8.230 nan 0.000 0.425 247 F N 0.257 120.153 119.950 -0.091 0.000 2.420 247 F HA 0.219 4.745 4.527 -0.001 0.000 0.342 247 F C 0.871 176.613 175.800 -0.097 0.000 1.113 247 F CA -0.310 57.674 58.000 -0.026 0.000 1.059 247 F CB 1.107 40.144 39.000 0.062 0.000 1.128 247 F HN 0.388 nan 8.300 nan 0.000 0.475 248 Y N 1.979 122.338 120.300 0.099 0.000 2.102 248 Y HA -0.321 4.229 4.550 -0.001 0.000 0.280 248 Y C 1.974 177.953 175.900 0.131 0.000 1.178 248 Y CA 2.243 60.411 58.100 0.114 0.000 1.146 248 Y CB -0.118 38.449 38.460 0.178 0.000 0.968 248 Y HN 0.640 nan 8.280 nan 0.000 0.504 249 E N 0.319 120.608 120.200 0.149 0.000 2.130 249 E HA -0.223 4.126 4.350 -0.001 0.000 0.196 249 E C 1.825 178.398 176.600 -0.046 0.000 0.998 249 E CA 1.638 58.056 56.400 0.030 0.000 0.806 249 E CB -0.368 29.410 29.700 0.130 0.000 0.738 249 E HN 0.563 nan 8.360 nan 0.000 0.459 250 D N -0.377 120.009 120.400 -0.024 0.000 2.144 250 D HA -0.165 4.475 4.640 -0.001 0.000 0.199 250 D C 1.729 178.004 176.300 -0.043 0.000 0.984 250 D CA 0.963 54.938 54.000 -0.041 0.000 0.834 250 D CB -0.409 40.377 40.800 -0.024 0.000 0.955 250 D HN 0.394 nan 8.370 nan 0.000 0.465 251 Y N 0.678 120.925 120.300 -0.089 0.000 2.241 251 Y HA -0.169 4.380 4.550 -0.001 0.000 0.286 251 Y C 2.395 178.198 175.900 -0.161 0.000 1.166 251 Y CA 0.304 58.325 58.100 -0.133 0.000 1.203 251 Y CB -0.026 38.311 38.460 -0.205 0.000 0.977 251 Y HN -0.015 nan 8.280 nan 0.000 0.529 252 L N -0.815 120.369 121.223 -0.066 0.000 2.168 252 L HA -0.091 4.248 4.340 -0.001 0.000 0.203 252 L C 2.323 179.177 176.870 -0.027 0.000 1.078 252 L CA 0.737 55.530 54.840 -0.077 0.000 0.780 252 L CB -0.450 41.526 42.059 -0.139 0.000 0.939 252 L HN -0.002 nan 8.230 nan 0.000 0.451 253 K N -0.066 120.323 120.400 -0.020 0.000 2.002 253 K HA -0.145 4.174 4.320 -0.001 0.000 0.209 253 K C 0.164 176.773 176.600 0.016 0.000 1.048 253 K CA 1.355 57.641 56.287 -0.001 0.000 0.930 253 K CB 0.047 32.548 32.500 0.001 0.000 0.714 253 K HN 0.076 nan 8.250 nan 0.000 0.438 254 D N -0.060 120.359 120.400 0.031 0.000 2.586 254 D HA 0.055 4.695 4.640 -0.001 0.000 0.254 254 D C 0.264 176.613 176.300 0.081 0.000 1.248 254 D CA -0.183 53.846 54.000 0.048 0.000 0.843 254 D CB 0.589 41.416 40.800 0.045 0.000 1.332 254 D HN -0.147 nan 8.370 nan 0.000 0.523 255 L N 4.116 125.392 121.223 0.088 0.000 1.989 255 L HA 0.115 4.455 4.340 -0.001 0.000 0.211 255 L C -0.983 175.961 176.870 0.123 0.000 1.071 255 L CA 2.117 57.035 54.840 0.130 0.000 0.749 255 L CB -1.010 41.097 42.059 0.079 0.000 0.890 255 L HN 0.251 nan 8.230 nan 0.000 0.431 256 P HA -0.160 nan 4.420 nan 0.000 0.215 256 P C 1.651 179.008 177.300 0.094 0.000 1.163 256 P CA 2.036 65.188 63.100 0.086 0.000 0.894 256 P CB -0.500 31.240 31.700 0.067 0.000 0.791 257 G N -0.893 107.959 108.800 0.085 0.000 2.469 257 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.219 257 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.219 257 G C 1.674 176.634 174.900 0.100 0.000 1.150 257 G CA 1.298 46.448 45.100 0.083 0.000 0.763 257 G HN 0.239 nan 8.290 nan 0.000 0.561 258 S N 0.253 116.029 115.700 0.126 0.000 2.387 258 S HA 0.045 4.514 4.470 -0.001 0.000 0.226 258 S C 2.258 176.973 174.600 0.192 0.000 1.026 258 S CA 0.601 58.893 58.200 0.154 0.000 0.972 258 S CB -0.127 63.197 63.200 0.206 0.000 0.814 258 S HN 0.372 nan 8.310 nan 0.000 0.477 259 I N 1.876 122.557 120.570 0.184 0.000 2.226 259 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 259 I C 2.646 178.847 176.117 0.140 0.000 1.100 259 I CA 1.098 62.495 61.300 0.162 0.000 1.374 259 I CB -0.413 37.667 38.000 0.133 0.000 1.057 259 I HN 0.256 nan 8.210 nan 0.000 0.413 260 A N 0.663 123.555 122.820 0.120 0.000 1.902 260 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 260 A C 2.413 180.068 177.584 0.118 0.000 1.181 260 A CA 1.513 53.615 52.037 0.107 0.000 0.623 260 A CB -0.559 18.495 19.000 0.090 0.000 0.818 260 A HN 0.295 nan 8.150 nan 0.000 0.443 261 R N -0.694 119.879 120.500 0.121 0.000 2.081 261 R HA -0.079 4.261 4.340 -0.001 0.000 0.235 261 R C 2.043 178.443 176.300 0.167 0.000 1.131 261 R CA 1.641 57.817 56.100 0.127 0.000 0.960 261 R CB -0.507 29.853 30.300 0.100 0.000 0.856 261 R HN 0.593 nan 8.270 nan 0.000 0.436 262 I N 0.528 121.201 120.570 0.171 0.000 2.142 262 I HA -0.293 3.877 4.170 -0.001 0.000 0.240 262 I C 2.667 178.935 176.117 0.251 0.000 1.078 262 I CA 1.335 62.767 61.300 0.221 0.000 1.343 262 I CB -0.522 37.605 38.000 0.212 0.000 1.046 262 I HN 0.190 nan 8.210 nan 0.000 0.405 263 A N 0.383 123.312 122.820 0.181 0.000 1.903 263 A HA -0.380 3.939 4.320 -0.001 0.000 0.219 263 A C 1.990 179.654 177.584 0.134 0.000 1.191 263 A CA 2.788 54.909 52.037 0.139 0.000 0.638 263 A CB -1.066 17.999 19.000 0.109 0.000 0.823 263 A HN 0.500 nan 8.150 nan 0.000 0.451 264 D N -2.156 118.332 120.400 0.147 0.000 2.117 264 D HA -0.112 4.528 4.640 -0.001 0.000 0.198 264 D C 1.631 178.025 176.300 0.156 0.000 0.982 264 D CA 1.220 55.298 54.000 0.129 0.000 0.828 264 D CB -0.183 40.692 40.800 0.125 0.000 0.967 264 D HN 0.376 nan 8.370 nan 0.000 0.464 265 F N 0.929 120.915 119.950 0.061 0.000 2.091 265 F HA -0.147 4.380 4.527 -0.001 0.000 0.299 265 F C 1.572 177.403 175.800 0.052 0.000 1.103 265 F CA 1.417 59.454 58.000 0.062 0.000 1.228 265 F CB -0.208 38.841 39.000 0.081 0.000 0.984 265 F HN 0.001 nan 8.300 nan 0.000 0.477 266 L N -0.444 120.816 121.223 0.062 0.000 2.554 266 L HA 0.233 4.573 4.340 -0.001 0.000 0.226 266 L C 1.407 178.236 176.870 -0.068 0.000 1.137 266 L CA 0.563 55.368 54.840 -0.058 0.000 0.863 266 L CB -0.987 41.115 42.059 0.072 0.000 0.985 266 L HN 0.403 nan 8.230 nan 0.000 0.451 267 G N 0.546 109.326 108.800 -0.032 0.000 2.207 267 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.216 267 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.216 267 G C -0.179 174.718 174.900 -0.006 0.000 1.053 267 G CA -0.450 44.632 45.100 -0.030 0.000 0.764 267 G HN 0.183 nan 8.290 nan 0.000 0.495 268 K N -0.534 119.878 120.400 0.020 0.000 2.375 268 K HA 0.615 4.935 4.320 -0.001 0.000 0.249 268 K C -0.699 175.923 176.600 0.036 0.000 0.942 268 K CA -1.189 55.112 56.287 0.023 0.000 0.806 268 K CB 1.975 34.489 32.500 0.023 0.000 1.227 268 K HN -0.029 nan 8.250 nan 0.000 0.430 269 K N 2.921 123.339 120.400 0.030 0.000 2.423 269 K HA 0.365 4.685 4.320 -0.001 0.000 0.234 269 K C -0.329 176.293 176.600 0.038 0.000 1.051 269 K CA -0.370 55.938 56.287 0.035 0.000 1.021 269 K CB -0.185 32.331 32.500 0.027 0.000 1.474 269 K HN 0.555 nan 8.250 nan 0.000 0.474 270 L N 2.312 123.565 121.223 0.049 0.000 2.416 270 L HA 0.150 4.489 4.340 -0.001 0.000 0.272 270 L C 0.966 177.867 176.870 0.052 0.000 1.161 270 L CA -0.238 54.634 54.840 0.054 0.000 0.845 270 L CB 0.868 42.967 42.059 0.067 0.000 1.119 270 L HN 0.533 nan 8.230 nan 0.000 0.464 271 S N 2.058 117.788 115.700 0.050 0.000 2.580 271 S HA 0.048 4.517 4.470 -0.001 0.000 0.274 271 S C 1.033 175.664 174.600 0.052 0.000 1.329 271 S CA -0.610 57.618 58.200 0.046 0.000 1.036 271 S CB 1.366 64.591 63.200 0.042 0.000 0.919 271 S HN 0.703 nan 8.310 nan 0.000 0.515 272 E N 1.748 121.975 120.200 0.047 0.000 2.217 272 E HA -0.309 4.040 4.350 -0.001 0.000 0.219 272 E C 1.624 178.255 176.600 0.051 0.000 1.070 272 E CA 2.573 59.001 56.400 0.047 0.000 0.889 272 E CB -0.219 29.504 29.700 0.038 0.000 0.768 272 E HN 0.889 nan 8.360 nan 0.000 0.465 273 E N -0.145 120.084 120.200 0.049 0.000 2.112 273 E HA -0.121 4.228 4.350 -0.001 0.000 0.190 273 E C 2.214 178.854 176.600 0.066 0.000 0.979 273 E CA 0.755 57.184 56.400 0.049 0.000 0.814 273 E CB -0.023 29.701 29.700 0.040 0.000 0.762 273 E HN 0.305 nan 8.360 nan 0.000 0.460 274 Q N 0.206 120.053 119.800 0.078 0.000 2.124 274 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 274 Q C 2.207 178.283 176.000 0.126 0.000 0.977 274 Q CA 1.070 56.939 55.803 0.110 0.000 0.850 274 Q CB -0.137 28.660 28.738 0.097 0.000 0.901 274 Q HN 0.372 nan 8.270 nan 0.000 0.429 275 I N 0.428 121.058 120.570 0.100 0.000 2.315 275 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 275 I C 2.428 178.604 176.117 0.099 0.000 1.117 275 I CA 0.772 62.133 61.300 0.102 0.000 1.404 275 I CB -0.137 37.914 38.000 0.085 0.000 1.071 275 I HN 0.184 nan 8.210 nan 0.000 0.419 276 Q N 0.865 120.713 119.800 0.080 0.000 2.020 276 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 276 Q C 2.253 178.295 176.000 0.070 0.000 0.982 276 Q CA 1.637 57.479 55.803 0.065 0.000 0.838 276 Q CB -0.405 28.360 28.738 0.045 0.000 0.899 276 Q HN 0.279 nan 8.270 nan 0.000 0.423 277 R N -0.433 120.108 120.500 0.069 0.000 2.117 277 R HA -0.122 4.217 4.340 -0.001 0.000 0.243 277 R C 2.252 178.626 176.300 0.123 0.000 1.143 277 R CA 1.226 57.345 56.100 0.032 0.000 0.968 277 R CB -0.312 30.003 30.300 0.024 0.000 0.863 277 R HN 0.275 nan 8.270 nan 0.000 0.444 278 L N -0.397 120.962 121.223 0.227 0.000 2.217 278 L HA -0.097 4.242 4.340 -0.001 0.000 0.211 278 L C 2.100 179.105 176.870 0.226 0.000 1.107 278 L CA 0.950 55.972 54.840 0.304 0.000 0.783 278 L CB -0.007 42.193 42.059 0.234 0.000 0.919 278 L HN 0.227 nan 8.230 nan 0.000 0.442 279 S N -0.519 115.267 115.700 0.142 0.000 2.377 279 S HA -0.124 4.346 4.470 -0.001 0.000 0.223 279 S C 1.668 176.318 174.600 0.083 0.000 1.030 279 S CA 0.736 58.991 58.200 0.092 0.000 0.970 279 S CB -0.050 63.191 63.200 0.070 0.000 0.830 279 S HN 0.416 nan 8.310 nan 0.000 0.473 280 E N 0.596 120.846 120.200 0.083 0.000 2.097 280 E HA -0.248 4.101 4.350 -0.001 0.000 0.196 280 E C 1.904 178.555 176.600 0.085 0.000 1.000 280 E CA 1.387 57.822 56.400 0.059 0.000 0.804 280 E CB -0.231 29.485 29.700 0.028 0.000 0.740 280 E HN 0.569 nan 8.360 nan 0.000 0.454 281 H N -0.012 119.089 119.070 0.051 0.000 2.421 281 H HA -0.040 4.516 4.556 -0.001 0.000 0.298 281 H C 1.381 176.788 175.328 0.131 0.000 1.087 281 H CA 0.989 57.108 56.048 0.120 0.000 1.330 281 H CB 0.200 30.124 29.762 0.269 0.000 1.388 281 H HN 0.039 nan 8.280 nan 0.000 0.526 282 L N 1.057 122.304 121.223 0.040 0.000 2.628 282 L HA 0.040 4.380 4.340 -0.001 0.000 0.229 282 L C 0.452 177.258 176.870 -0.106 0.000 1.137 282 L CA 0.183 54.915 54.840 -0.180 0.000 0.909 282 L CB -1.366 40.539 42.059 -0.257 0.000 1.137 282 L HN 0.426 nan 8.230 nan 0.000 0.470 283 N N 0.364 119.058 118.700 -0.010 0.000 2.294 283 N HA -0.217 4.523 4.740 -0.001 0.000 0.263 283 N C 1.155 176.713 175.510 0.080 0.000 1.281 283 N CA 0.104 53.179 53.050 0.042 0.000 0.846 283 N CB 0.541 39.048 38.487 0.033 0.000 1.061 283 N HN 0.078 nan 8.380 nan 0.000 0.478 284 F N 4.467 124.416 119.950 -0.001 0.000 2.126 284 F HA -0.180 4.347 4.527 -0.001 0.000 0.299 284 F C 2.079 177.917 175.800 0.063 0.000 1.096 284 F CA 1.508 59.531 58.000 0.039 0.000 1.255 284 F CB 0.140 39.152 39.000 0.021 0.000 0.997 284 F HN 0.579 nan 8.300 nan 0.000 0.479 285 E N 0.471 120.684 120.200 0.022 0.000 2.072 285 E HA -0.217 4.133 4.350 -0.001 0.000 0.191 285 E C 2.222 178.745 176.600 -0.129 0.000 0.985 285 E CA 1.086 57.440 56.400 -0.077 0.000 0.801 285 E CB -0.427 29.291 29.700 0.030 0.000 0.750 285 E HN 0.453 nan 8.360 nan 0.000 0.452 286 K N -0.388 119.972 120.400 -0.067 0.000 2.025 286 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 286 K C 2.116 178.658 176.600 -0.097 0.000 1.049 286 K CA 0.840 57.084 56.287 -0.073 0.000 0.933 286 K CB -0.210 32.261 32.500 -0.049 0.000 0.714 286 K HN -0.036 nan 8.250 nan 0.000 0.438 287 F N 2.179 121.964 119.950 -0.275 0.000 2.046 287 F HA -0.209 4.318 4.527 -0.001 0.000 0.297 287 F C 2.261 177.885 175.800 -0.293 0.000 1.123 287 F CA 1.657 59.486 58.000 -0.285 0.000 1.199 287 F CB -0.307 38.541 39.000 -0.252 0.000 0.972 287 F HN -0.064 nan 8.300 nan 0.000 0.474 288 K N -0.071 120.121 120.400 -0.346 0.000 2.189 288 K HA -0.245 4.075 4.320 -0.001 0.000 0.207 288 K C 1.136 177.582 176.600 -0.258 0.000 1.046 288 K CA 1.678 57.730 56.287 -0.391 0.000 0.928 288 K CB -0.321 31.829 32.500 -0.583 0.000 0.720 288 K HN 0.315 nan 8.250 nan 0.000 0.458 289 N N 1.026 119.593 118.700 -0.223 0.000 2.230 289 N HA -0.052 4.687 4.740 -0.001 0.000 0.202 289 N C -0.232 175.179 175.510 -0.165 0.000 1.119 289 N CA -0.013 52.942 53.050 -0.158 0.000 0.851 289 N CB 0.121 38.538 38.487 -0.116 0.000 0.990 289 N HN 0.133 nan 8.380 nan 0.000 0.497 290 N N 0.970 119.523 118.700 -0.245 0.000 2.399 290 N HA 0.052 4.791 4.740 -0.001 0.000 0.259 290 N C 1.308 176.684 175.510 -0.224 0.000 1.160 290 N CA 0.005 52.901 53.050 -0.257 0.000 0.946 290 N CB 0.944 39.191 38.487 -0.400 0.000 1.156 290 N HN 0.141 nan 8.380 nan 0.000 0.489 291 G N 2.914 111.626 108.800 -0.147 0.000 2.485 291 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.221 291 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.221 291 G C 1.189 176.040 174.900 -0.082 0.000 1.115 291 G CA 1.041 46.085 45.100 -0.094 0.000 0.751 291 G HN 0.669 nan 8.290 nan 0.000 0.567 292 A N -0.176 122.544 122.820 -0.166 0.000 2.123 292 A HA 0.354 4.673 4.320 -0.001 0.000 0.214 292 A C 2.268 179.774 177.584 -0.130 0.000 1.152 292 A CA 1.765 53.710 52.037 -0.154 0.000 0.728 292 A CB -0.037 18.829 19.000 -0.224 0.000 0.814 292 A HN 0.974 nan 8.150 nan 0.000 0.464 293 V N -2.809 116.949 119.914 -0.260 0.000 3.562 293 V HA 0.094 4.214 4.120 -0.001 0.000 0.270 293 V C 1.110 177.044 176.094 -0.267 0.000 1.418 293 V CA 0.845 62.948 62.300 -0.328 0.000 1.033 293 V CB -0.678 30.762 31.823 -0.638 0.000 0.820 293 V HN 0.497 nan 8.190 nan 0.000 0.441 294 N N 0.650 119.209 118.700 -0.235 0.000 2.467 294 N HA 0.037 4.777 4.740 -0.001 0.000 0.184 294 N C 1.097 176.534 175.510 -0.122 0.000 1.106 294 N CA 0.877 53.861 53.050 -0.109 0.000 0.892 294 N CB -0.379 38.044 38.487 -0.106 0.000 0.969 294 N HN 0.457 nan 8.380 nan 0.000 0.454 295 M N -1.354 118.071 119.600 -0.291 0.000 2.811 295 M HA -0.200 4.279 4.480 -0.001 0.000 0.183 295 M C -0.070 176.034 176.300 -0.328 0.000 0.618 295 M CA 0.837 55.819 55.300 -0.530 0.000 0.633 295 M CB -1.305 30.797 32.600 -0.830 0.000 2.305 295 M HN 0.256 nan 8.290 nan 0.000 0.472 296 E N 1.200 121.320 120.200 -0.134 0.000 2.478 296 E HA -0.106 4.244 4.350 -0.001 0.000 0.198 296 E C 1.431 178.030 176.600 -0.002 0.000 1.046 296 E CA 1.274 57.652 56.400 -0.037 0.000 0.870 296 E CB -0.093 29.611 29.700 0.006 0.000 0.818 296 E HN 0.733 nan 8.360 nan 0.000 0.527 297 D N -0.046 120.337 120.400 -0.029 0.000 2.144 297 D HA -0.224 4.416 4.640 -0.001 0.000 0.199 297 D C 1.407 177.790 176.300 0.138 0.000 0.984 297 D CA 0.799 54.817 54.000 0.030 0.000 0.834 297 D CB -0.595 40.157 40.800 -0.079 0.000 0.955 297 D HN 0.204 nan 8.370 nan 0.000 0.465 298 Y N 1.333 121.560 120.300 -0.121 0.000 2.315 298 Y HA -0.068 4.482 4.550 -0.001 0.000 0.288 298 Y C 2.672 178.550 175.900 -0.038 0.000 1.154 298 Y CA 0.171 58.219 58.100 -0.086 0.000 1.229 298 Y CB -0.827 37.575 38.460 -0.097 0.000 0.980 298 Y HN 0.004 nan 8.280 nan 0.000 0.540 299 R N 0.377 120.950 120.500 0.122 0.000 2.115 299 R HA -0.142 4.197 4.340 -0.001 0.000 0.230 299 R C 2.344 178.672 176.300 0.046 0.000 1.111 299 R CA 1.464 57.601 56.100 0.062 0.000 0.976 299 R CB 0.001 30.316 30.300 0.024 0.000 0.870 299 R HN 0.440 nan 8.270 nan 0.000 0.445 300 E N 0.665 120.892 120.200 0.046 0.000 2.285 300 E HA -0.057 4.292 4.350 -0.001 0.000 0.194 300 E C 1.747 178.358 176.600 0.018 0.000 0.997 300 E CA 0.976 57.393 56.400 0.028 0.000 0.845 300 E CB -0.486 29.231 29.700 0.029 0.000 0.782 300 E HN 0.452 nan 8.360 nan 0.000 0.491 301 I N -0.570 120.012 120.570 0.020 0.000 2.142 301 I HA 0.030 4.200 4.170 -0.001 0.000 0.240 301 I C 2.244 178.358 176.117 -0.005 0.000 1.078 301 I CA 1.690 62.990 61.300 0.000 0.000 1.343 301 I CB 0.144 38.122 38.000 -0.037 0.000 1.046 301 I HN 0.506 nan 8.210 nan 0.000 0.405 302 G N 0.608 109.415 108.800 0.012 0.000 2.173 302 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.142 302 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.142 302 G C 0.630 175.556 174.900 0.043 0.000 1.019 302 G CA 0.108 45.210 45.100 0.003 0.000 0.699 302 G HN 0.487 nan 8.290 nan 0.000 0.495 303 I N -1.211 119.415 120.570 0.093 0.000 3.976 303 I HA 0.651 4.820 4.170 -0.001 0.000 0.337 303 I C 0.240 176.516 176.117 0.265 0.000 1.359 303 I CA -0.453 60.952 61.300 0.177 0.000 1.098 303 I CB 0.148 38.239 38.000 0.151 0.000 1.027 303 I HN 0.014 nan 8.210 nan 0.000 0.394 304 L N 1.835 123.174 121.223 0.195 0.000 2.330 304 L HA 0.838 5.178 4.340 -0.001 0.000 0.271 304 L C 0.416 177.294 176.870 0.013 0.000 1.013 304 L CA -1.051 53.833 54.840 0.072 0.000 0.816 304 L CB 1.604 43.666 42.059 0.004 0.000 1.287 304 L HN 0.100 nan 8.230 nan 0.000 0.435 305 A N 0.764 123.391 122.820 -0.321 0.000 2.388 305 A HA 0.283 4.602 4.320 -0.001 0.000 0.257 305 A C -0.472 177.007 177.584 -0.175 0.000 1.095 305 A CA -0.576 51.250 52.037 -0.351 0.000 0.791 305 A CB 0.022 18.598 19.000 -0.708 0.000 1.029 305 A HN 0.698 nan 8.150 nan 0.000 0.489 306 D N 0.894 121.254 120.400 -0.067 0.000 2.525 306 D HA 0.357 4.996 4.640 -0.001 0.000 0.235 306 D C 1.376 177.632 176.300 -0.073 0.000 1.137 306 D CA 2.096 56.062 54.000 -0.056 0.000 0.868 306 D CB 0.826 41.626 40.800 0.001 0.000 1.180 306 D HN 1.018 nan 8.370 nan 0.000 0.465 307 G N 2.625 111.389 108.800 -0.061 0.000 2.659 307 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.212 307 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.212 307 G C 0.178 175.072 174.900 -0.010 0.000 1.226 307 G CA -0.310 44.785 45.100 -0.007 0.000 0.739 307 G HN 0.505 nan 8.290 nan 0.000 0.528 308 E N 1.922 122.046 120.200 -0.126 0.000 2.349 308 E HA 0.587 4.936 4.350 -0.001 0.000 0.265 308 E C -0.251 176.185 176.600 -0.275 0.000 1.064 308 E CA -0.080 56.249 56.400 -0.120 0.000 0.886 308 E CB 0.841 30.445 29.700 -0.160 0.000 1.036 308 E HN 0.676 nan 8.360 nan 0.000 0.413 309 H N 0.740 119.788 119.070 -0.036 0.000 2.895 309 H HA 0.128 4.683 4.556 -0.001 0.000 0.373 309 H C 0.316 175.676 175.328 0.052 0.000 1.174 309 H CA -0.578 55.476 56.048 0.010 0.000 1.144 309 H CB 1.296 31.059 29.762 0.001 0.000 1.793 309 H HN 0.450 nan 8.280 nan 0.000 0.551 310 F N 1.418 121.405 119.950 0.061 0.000 2.134 310 F HA 0.039 4.566 4.527 -0.001 0.000 0.299 310 F C 0.692 176.546 175.800 0.089 0.000 1.097 310 F CA 1.030 59.064 58.000 0.056 0.000 1.264 310 F CB 0.185 39.180 39.000 -0.007 0.000 1.001 310 F HN 0.340 nan 8.300 nan 0.000 0.479 311 I N 1.097 121.719 120.570 0.087 0.000 2.306 311 I HA 0.202 4.371 4.170 -0.001 0.000 0.288 311 I C 0.927 177.114 176.117 0.117 0.000 1.036 311 I CA -0.115 61.209 61.300 0.040 0.000 1.221 311 I CB 1.197 39.201 38.000 0.007 0.000 1.385 311 I HN 0.004 nan 8.210 nan 0.000 0.472 312 R N 4.185 124.791 120.500 0.177 0.000 1.855 312 R HA 0.275 4.614 4.340 -0.001 0.000 0.168 312 R C 1.567 178.037 176.300 0.283 0.000 1.791 312 R CA 0.111 56.300 56.100 0.148 0.000 1.428 312 R CB 0.220 30.515 30.300 -0.008 0.000 1.037 312 R HN 0.406 nan 8.270 nan 0.000 0.483 313 K N -0.889 119.559 120.400 0.080 0.000 2.262 313 K HA 0.092 4.412 4.320 -0.001 0.000 0.200 313 K C 0.397 176.604 176.600 -0.654 0.000 1.058 313 K CA 0.880 57.080 56.287 -0.145 0.000 0.974 313 K CB 0.742 33.168 32.500 -0.123 0.000 0.910 313 K HN 0.643 nan 8.250 nan 0.000 0.484 314 G N 2.997 111.545 108.800 -0.420 0.000 2.225 314 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.264 314 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.264 314 G C -0.304 174.446 174.900 -0.249 0.000 1.060 314 G CA 0.445 45.275 45.100 -0.450 0.000 0.833 314 G HN 0.158 nan 8.290 nan 0.000 0.498 315 K N -0.635 119.713 120.400 -0.086 0.000 2.385 315 K HA 0.794 5.114 4.320 -0.001 0.000 0.248 315 K C -0.073 176.597 176.600 0.116 0.000 0.955 315 K CA -0.248 56.023 56.287 -0.025 0.000 0.816 315 K CB 2.436 34.882 32.500 -0.091 0.000 1.250 315 K HN 0.653 nan 8.250 nan 0.000 0.434 316 A N -0.150 122.738 122.820 0.113 0.000 2.312 316 A HA 0.635 4.955 4.320 -0.001 0.000 0.326 316 A C 0.824 178.469 177.584 0.101 0.000 1.172 316 A CA 0.330 52.465 52.037 0.162 0.000 0.821 316 A CB 0.508 19.603 19.000 0.157 0.000 1.166 316 A HN 0.891 nan 8.150 nan 0.000 0.493 317 G N 0.019 108.917 108.800 0.164 0.000 2.157 317 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 317 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 317 G C 0.868 175.684 174.900 -0.140 0.000 0.979 317 G CA 0.398 45.545 45.100 0.079 0.000 0.650 317 G HN 0.994 nan 8.290 nan 0.000 0.529 318 C N 1.718 121.012 119.300 -0.010 0.000 2.522 318 C HA 0.140 4.599 4.460 -0.001 0.000 0.271 318 C C 2.577 177.590 174.990 0.039 0.000 1.425 318 C CA 0.840 59.842 59.018 -0.026 0.000 1.751 318 C CB -1.577 26.189 27.740 0.044 0.000 1.775 318 C HN 0.801 nan 8.230 nan 0.000 0.557 319 W N 0.982 122.285 121.300 0.005 0.000 2.421 319 W HA -0.081 4.578 4.660 -0.001 0.000 0.270 319 W C 1.828 178.428 176.519 0.135 0.000 1.233 319 W CA 0.229 57.597 57.345 0.038 0.000 1.226 319 W CB -1.167 28.149 29.460 -0.240 0.000 1.121 319 W HN 0.292 nan 8.180 nan 0.000 0.579 320 R N 0.725 120.666 120.500 -0.930 0.000 2.241 320 R HA -0.119 4.221 4.340 -0.001 0.000 0.224 320 R C 1.403 177.543 176.300 -0.268 0.000 1.101 320 R CA 1.573 57.166 56.100 -0.844 0.000 0.995 320 R CB -0.262 29.475 30.300 -0.939 0.000 0.870 320 R HN 0.028 nan 8.270 nan 0.000 0.463 321 D N -1.384 118.941 120.400 -0.125 0.000 2.347 321 D HA -0.065 4.575 4.640 -0.001 0.000 0.213 321 D C 0.603 176.746 176.300 -0.262 0.000 0.985 321 D CA 1.022 54.914 54.000 -0.179 0.000 0.879 321 D CB 0.319 40.976 40.800 -0.238 0.000 0.919 321 D HN 0.287 nan 8.370 nan 0.000 0.526 322 Y N -1.458 118.846 120.300 0.007 0.000 2.467 322 Y HA 0.217 4.766 4.550 -0.001 0.000 0.259 322 Y C 0.314 176.274 175.900 0.101 0.000 1.084 322 Y CA -0.401 57.682 58.100 -0.027 0.000 1.275 322 Y CB 0.320 38.547 38.460 -0.389 0.000 1.208 322 Y HN -0.241 nan 8.280 nan 0.000 0.511 323 F N 2.331 122.391 119.950 0.184 0.000 2.404 323 F HA 0.281 4.807 4.527 -0.001 0.000 0.345 323 F C 0.541 176.364 175.800 0.038 0.000 1.110 323 F CA -1.832 56.239 58.000 0.118 0.000 1.130 323 F CB 0.435 39.556 39.000 0.202 0.000 1.129 323 F HN 0.061 nan 8.300 nan 0.000 0.500 324 D N 1.038 121.509 120.400 0.119 0.000 2.478 324 D HA 0.167 4.807 4.640 -0.001 0.000 0.274 324 D C 0.869 177.228 176.300 0.099 0.000 1.234 324 D CA -0.300 53.744 54.000 0.073 0.000 1.069 324 D CB 0.370 41.184 40.800 0.023 0.000 1.113 324 D HN 0.371 nan 8.370 nan 0.000 0.571 325 E N -0.713 119.524 120.200 0.062 0.000 2.038 325 E HA -0.132 4.217 4.350 -0.001 0.000 0.195 325 E C 2.281 178.929 176.600 0.081 0.000 1.000 325 E CA 2.682 59.121 56.400 0.065 0.000 0.803 325 E CB -0.934 28.789 29.700 0.039 0.000 0.750 325 E HN 0.661 nan 8.360 nan 0.000 0.448 326 E N 0.533 120.772 120.200 0.065 0.000 2.077 326 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 326 E C 1.932 178.587 176.600 0.092 0.000 0.989 326 E CA 1.732 58.172 56.400 0.067 0.000 0.800 326 E CB -0.708 29.020 29.700 0.047 0.000 0.746 326 E HN 0.275 nan 8.360 nan 0.000 0.452 327 M N 0.278 119.930 119.600 0.087 0.000 2.175 327 M HA -0.082 4.397 4.480 -0.001 0.000 0.264 327 M C 2.624 179.068 176.300 0.239 0.000 1.063 327 M CA 1.967 57.319 55.300 0.086 0.000 1.119 327 M CB -0.061 32.458 32.600 -0.135 0.000 1.377 327 M HN 0.341 nan 8.290 nan 0.000 0.415 328 T N 0.525 115.244 114.554 0.276 0.000 2.708 328 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 328 T C 1.795 176.582 174.700 0.146 0.000 1.037 328 T CA 1.230 63.481 62.100 0.251 0.000 1.146 328 T CB -0.115 68.915 68.868 0.270 0.000 0.865 328 T HN 0.354 nan 8.240 nan 0.000 0.435 329 K N 0.830 121.311 120.400 0.135 0.000 2.001 329 K HA -0.115 4.205 4.320 -0.001 0.000 0.208 329 K C 2.558 179.239 176.600 0.134 0.000 1.048 329 K CA 1.187 57.541 56.287 0.111 0.000 0.932 329 K CB -0.266 32.288 32.500 0.090 0.000 0.715 329 K HN 0.322 nan 8.250 nan 0.000 0.437 330 Q N 0.563 120.456 119.800 0.154 0.000 2.182 330 Q HA -0.286 4.053 4.340 -0.001 0.000 0.213 330 Q C 1.907 178.083 176.000 0.293 0.000 1.000 330 Q CA 2.200 58.120 55.803 0.195 0.000 0.889 330 Q CB -0.178 28.675 28.738 0.191 0.000 0.932 330 Q HN 0.390 nan 8.270 nan 0.000 0.415 331 A N 0.129 123.137 122.820 0.314 0.000 1.897 331 A HA -0.189 4.130 4.320 -0.001 0.000 0.215 331 A C 1.846 179.587 177.584 0.261 0.000 1.181 331 A CA 1.397 53.678 52.037 0.406 0.000 0.620 331 A CB -0.583 18.440 19.000 0.038 0.000 0.821 331 A HN 0.585 nan 8.150 nan 0.000 0.443 332 E N -0.242 120.028 120.200 0.117 0.000 2.085 332 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 332 E C 2.120 178.776 176.600 0.093 0.000 0.994 332 E CA 1.481 57.920 56.400 0.065 0.000 0.801 332 E CB -0.060 29.671 29.700 0.053 0.000 0.743 332 E HN 0.531 nan 8.360 nan 0.000 0.453 333 K N -0.209 120.276 120.400 0.141 0.000 2.062 333 K HA -0.172 4.148 4.320 -0.001 0.000 0.205 333 K C 1.973 178.677 176.600 0.175 0.000 1.051 333 K CA 1.221 57.586 56.287 0.130 0.000 0.941 333 K CB -0.316 32.264 32.500 0.135 0.000 0.719 333 K HN 0.221 nan 8.250 nan 0.000 0.440 334 W N 1.813 123.162 121.300 0.082 0.000 2.355 334 W HA -0.149 4.510 4.660 -0.001 0.000 0.309 334 W C 1.683 178.212 176.519 0.016 0.000 1.206 334 W CA 1.436 58.840 57.345 0.097 0.000 1.284 334 W CB -0.469 29.129 29.460 0.230 0.000 1.145 334 W HN -0.020 nan 8.180 nan 0.000 0.502 335 I N 0.816 121.356 120.570 -0.050 0.000 2.179 335 I HA -0.336 3.834 4.170 -0.001 0.000 0.242 335 I C 2.577 178.474 176.117 -0.367 0.000 1.088 335 I CA 2.022 63.134 61.300 -0.314 0.000 1.357 335 I CB -0.702 37.266 38.000 -0.053 0.000 1.051 335 I HN -0.058 nan 8.210 nan 0.000 0.409 336 K N 0.796 121.090 120.400 -0.177 0.000 2.063 336 K HA -0.250 4.070 4.320 -0.001 0.000 0.208 336 K C 1.626 178.104 176.600 -0.202 0.000 1.048 336 K CA 2.033 58.231 56.287 -0.148 0.000 0.928 336 K CB -0.037 32.425 32.500 -0.064 0.000 0.713 336 K HN 0.234 nan 8.250 nan 0.000 0.442 337 D N 0.170 120.443 120.400 -0.211 0.000 2.178 337 D HA -0.101 4.539 4.640 -0.001 0.000 0.202 337 D C 1.351 177.463 176.300 -0.313 0.000 0.974 337 D CA 0.846 54.730 54.000 -0.194 0.000 0.841 337 D CB -0.160 40.582 40.800 -0.097 0.000 0.953 337 D HN 0.316 nan 8.370 nan 0.000 0.478 338 N N 0.059 118.406 118.700 -0.589 0.000 2.446 338 N HA 0.029 4.768 4.740 -0.001 0.000 0.179 338 N C 1.526 176.694 175.510 -0.571 0.000 1.054 338 N CA 0.201 52.809 53.050 -0.736 0.000 0.905 338 N CB 0.587 38.172 38.487 -1.503 0.000 0.973 338 N HN 0.250 nan 8.380 nan 0.000 0.448 339 L N 0.530 121.471 121.223 -0.470 0.000 2.567 339 L HA 0.150 4.490 4.340 -0.001 0.000 0.225 339 L C 0.834 177.606 176.870 -0.164 0.000 1.119 339 L CA 0.030 54.711 54.840 -0.266 0.000 0.871 339 L CB 0.004 41.947 42.059 -0.192 0.000 1.036 339 L HN -0.083 nan 8.230 nan 0.000 0.459 340 K N 1.443 121.745 120.400 -0.163 0.000 2.484 340 K HA -0.032 4.287 4.320 -0.001 0.000 0.280 340 K C -0.504 176.049 176.600 -0.078 0.000 1.013 340 K CA 0.275 56.501 56.287 -0.102 0.000 1.029 340 K CB 0.194 32.637 32.500 -0.096 0.000 0.902 340 K HN 0.056 nan 8.250 nan 0.000 0.481 341 D N 1.471 121.842 120.400 -0.047 0.000 3.038 341 D HA -0.200 4.439 4.640 -0.001 0.000 0.229 341 D C -0.963 175.325 176.300 -0.020 0.000 1.182 341 D CA 1.300 55.283 54.000 -0.027 0.000 0.852 341 D CB -0.441 40.344 40.800 -0.025 0.000 0.932 341 D HN 0.469 nan 8.370 nan 0.000 0.406 342 T N -0.273 114.277 114.554 -0.007 0.000 3.247 342 T HA 0.161 4.510 4.350 -0.001 0.000 0.395 342 T C -0.525 174.202 174.700 0.045 0.000 1.772 342 T CA -0.309 61.807 62.100 0.026 0.000 1.117 342 T CB 0.900 69.765 68.868 -0.005 0.000 1.626 342 T HN 0.172 nan 8.240 nan 0.000 0.481 343 D N 2.792 123.279 120.400 0.145 0.000 2.340 343 D HA 0.025 4.665 4.640 -0.001 0.000 0.220 343 D C 0.963 177.379 176.300 0.193 0.000 1.039 343 D CA -0.314 53.798 54.000 0.186 0.000 0.866 343 D CB 0.177 41.114 40.800 0.227 0.000 0.913 343 D HN 0.327 nan 8.370 nan 0.000 0.523 344 L N 2.016 123.201 121.223 -0.063 0.000 2.584 344 L HA 0.124 4.463 4.340 -0.001 0.000 0.272 344 L C -0.316 176.335 176.870 -0.364 0.000 1.195 344 L CA 0.415 54.787 54.840 -0.780 0.000 0.920 344 L CB -0.014 41.347 42.059 -1.164 0.000 1.173 344 L HN -0.118 nan 8.230 nan 0.000 0.489 345 R N 4.239 124.534 120.500 -0.341 0.000 2.744 345 R HA 0.387 4.726 4.340 -0.001 0.000 0.279 345 R C -1.383 174.749 176.300 -0.280 0.000 0.977 345 R CA -0.717 55.298 56.100 -0.142 0.000 0.906 345 R CB 1.474 31.735 30.300 -0.066 0.000 1.197 345 R HN 0.496 nan 8.270 nan 0.000 0.463 346 Y N 1.924 122.084 120.300 -0.233 0.000 2.352 346 Y HA 0.265 4.814 4.550 -0.001 0.000 0.326 346 Y C -0.873 174.782 175.900 -0.408 0.000 1.166 346 Y CA -1.701 56.142 58.100 -0.427 0.000 1.182 346 Y CB 0.714 39.105 38.460 -0.115 0.000 1.216 346 Y HN 0.414 nan 8.280 nan 0.000 0.474 347 P HA -0.142 nan 4.420 nan 0.000 0.219 347 P C 1.040 178.304 177.300 -0.060 0.000 1.150 347 P CA 1.923 64.897 63.100 -0.210 0.000 0.814 347 P CB -0.018 31.552 31.700 -0.218 0.000 0.787 348 N N 1.133 119.833 118.700 0.001 0.000 2.043 348 N HA -0.110 4.630 4.740 -0.001 0.000 0.193 348 N C 1.425 176.961 175.510 0.042 0.000 1.037 348 N CA 2.008 55.087 53.050 0.048 0.000 0.851 348 N CB -0.976 37.568 38.487 0.095 0.000 1.027 348 N HN 0.300 nan 8.380 nan 0.000 0.422 349 M N 0.000 119.622 119.600 0.036 0.000 2.572 349 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 349 M CA 0.000 55.318 55.300 0.029 0.000 0.988 349 M CB 0.000 32.600 32.600 0.000 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411