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 1ua2_1_A DATA FIRST_RESID 13 DATA SEQUENCE EKLDFLGEGQ FATVYKARDK NTNQIVAIKK IXXXXXXXXX XXXNRTALRE DATA SEQUENCE IKLLQELSHP NIIGLLDAFG HKSNISLVFD FMETDLEVII KDNSLVLTPS DATA SEQUENCE HIKAYMLMTL QGLEYLHQHW ILHRDLKPNN LLLDENGVLK LADFGLAKSF DATA SEQUENCE GSPNRAYXHQ VVTRWYRAPE LLFGARMYGV GVDMWAVGCI LAELLLRVPF DATA SEQUENCE LPGDSDLDQL TRIFETLGTP TEEQWPDMCS LPDYVTFKSF PGIPLHHIFS DATA SEQUENCE AAGDDLLDLI QGLFLFNPCA RITATQALKM KYFSNRPGPT PGCQLPRPN 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.608 176.600 0.014 0.000 1.382 13 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 13 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 14 K N 3.322 123.724 120.400 0.004 0.000 2.542 14 K HA 0.044 4.368 4.320 0.006 0.000 0.276 14 K C 0.366 176.997 176.600 0.052 0.000 0.963 14 K CA 0.513 56.813 56.287 0.022 0.000 0.975 14 K CB 0.501 32.983 32.500 -0.029 0.000 0.901 14 K HN 0.579 nan 8.250 nan 0.000 0.506 15 L N 1.938 123.220 121.223 0.098 0.000 3.826 15 L HA 0.221 4.565 4.340 0.006 0.000 0.362 15 L C -1.404 175.535 176.870 0.116 0.000 1.235 15 L CA 0.002 54.888 54.840 0.078 0.000 1.207 15 L CB 0.674 42.754 42.059 0.034 0.000 1.518 15 L HN 0.802 nan 8.230 nan 0.000 0.628 16 D N -0.760 119.766 120.400 0.210 0.000 2.910 16 D HA 0.064 4.707 4.640 0.006 0.000 0.242 16 D C -1.693 174.819 176.300 0.354 0.000 0.929 16 D CA -0.289 53.853 54.000 0.236 0.000 0.871 16 D CB 0.598 41.486 40.800 0.146 0.000 3.528 16 D HN -0.057 nan 8.370 nan 0.000 0.484 17 F N 3.133 123.156 119.950 0.121 0.000 2.404 17 F HA 0.541 5.072 4.527 0.006 0.000 0.339 17 F C 0.313 176.061 175.800 -0.087 0.000 1.105 17 F CA -0.347 57.578 58.000 -0.124 0.000 1.087 17 F CB 0.737 39.626 39.000 -0.186 0.000 1.143 17 F HN 0.392 nan 8.300 nan 0.000 0.491 18 L N 4.021 124.763 121.223 -0.801 0.000 2.577 18 L HA 0.517 4.861 4.340 0.006 0.000 0.225 18 L C 0.684 177.172 176.870 -0.636 0.000 1.053 18 L CA 0.412 54.972 54.840 -0.467 0.000 0.866 18 L CB 0.432 42.345 42.059 -0.244 0.000 1.132 18 L HN 0.883 nan 8.230 nan 0.000 0.486 19 G N -0.303 107.714 108.800 -1.306 0.000 2.347 19 G HA2 0.134 4.097 3.960 0.006 0.000 0.303 19 G HA3 0.134 4.097 3.960 0.006 0.000 0.303 19 G C -1.656 172.934 174.900 -0.516 0.000 1.481 19 G CA -0.811 43.898 45.100 -0.653 0.000 0.914 19 G HN -0.197 nan 8.290 nan 0.000 0.638 20 E N -0.670 119.474 120.200 -0.094 0.000 2.283 20 E HA 0.668 5.021 4.350 0.006 0.000 0.271 20 E C 0.269 176.809 176.600 -0.099 0.000 1.031 20 E CA -0.255 56.110 56.400 -0.058 0.000 0.868 20 E CB 2.078 31.785 29.700 0.012 0.000 1.094 20 E HN 0.998 nan 8.360 nan 0.000 0.401 21 G N 0.591 109.324 108.800 -0.112 0.000 2.667 21 G HA2 0.140 4.103 3.960 0.006 0.000 0.298 21 G HA3 0.140 4.103 3.960 0.006 0.000 0.298 21 G C 0.545 175.332 174.900 -0.188 0.000 1.377 21 G CA -0.462 44.564 45.100 -0.125 0.000 0.964 21 G HN 0.317 nan 8.290 nan 0.000 0.493 22 Q N 0.009 119.656 119.800 -0.255 0.000 2.221 22 Q HA -0.278 4.065 4.340 0.006 0.000 0.220 22 Q C 0.698 176.197 176.000 -0.834 0.000 1.057 22 Q CA 2.272 57.744 55.803 -0.552 0.000 0.949 22 Q CB -0.231 28.239 28.738 -0.446 0.000 1.077 22 Q HN 0.632 nan 8.270 nan 0.000 0.436 23 F N -1.697 118.136 119.950 -0.196 0.000 2.837 23 F HA 0.544 5.074 4.527 0.006 0.000 0.328 23 F C 0.158 175.898 175.800 -0.101 0.000 1.173 23 F CA -0.040 57.853 58.000 -0.178 0.000 1.160 23 F CB 1.307 40.158 39.000 -0.248 0.000 1.115 23 F HN 0.004 nan 8.300 nan 0.000 0.512 24 A N -0.346 122.494 122.820 0.033 0.000 2.605 24 A HA 0.691 5.015 4.320 0.006 0.000 0.294 24 A C -0.600 176.987 177.584 0.006 0.000 1.062 24 A CA -0.636 51.425 52.037 0.040 0.000 0.682 24 A CB 0.691 19.720 19.000 0.049 0.000 1.278 24 A HN -0.065 nan 8.150 nan 0.000 0.410 25 T N 1.070 115.654 114.554 0.051 0.000 2.882 25 T HA 0.579 4.933 4.350 0.006 0.000 0.287 25 T C -0.304 174.383 174.700 -0.023 0.000 0.992 25 T CA -0.315 61.791 62.100 0.011 0.000 1.076 25 T CB 1.102 70.071 68.868 0.168 0.000 0.961 25 T HN 0.845 nan 8.240 nan 0.000 0.490 26 V N 3.104 122.854 119.914 -0.272 0.000 2.531 26 V HA 0.470 4.593 4.120 0.006 0.000 0.301 26 V C -1.397 174.476 176.094 -0.369 0.000 1.034 26 V CA -0.980 61.205 62.300 -0.192 0.000 0.865 26 V CB 1.160 32.873 31.823 -0.183 0.000 0.995 26 V HN 0.870 nan 8.190 nan 0.000 0.424 27 Y N 2.629 122.894 120.300 -0.057 0.000 2.346 27 Y HA 0.438 4.992 4.550 0.006 0.000 0.332 27 Y C 0.314 176.256 175.900 0.071 0.000 0.985 27 Y CA -0.640 57.460 58.100 -0.000 0.000 1.112 27 Y CB 2.061 40.559 38.460 0.064 0.000 1.170 27 Y HN 0.598 nan 8.280 nan 0.000 0.447 28 K N 2.693 123.236 120.400 0.238 0.000 2.414 28 K HA 0.666 4.989 4.320 0.006 0.000 0.272 28 K C -0.853 175.852 176.600 0.174 0.000 0.993 28 K CA 0.154 56.574 56.287 0.221 0.000 0.964 28 K CB 0.390 32.984 32.500 0.157 0.000 0.925 28 K HN 0.773 nan 8.250 nan 0.000 0.487 29 A N 3.449 126.338 122.820 0.115 0.000 2.599 29 A HA 0.329 4.653 4.320 0.006 0.000 0.294 29 A C -1.547 176.062 177.584 0.041 0.000 1.055 29 A CA -0.821 51.264 52.037 0.080 0.000 0.683 29 A CB 1.201 20.266 19.000 0.109 0.000 1.278 29 A HN 0.801 nan 8.150 nan 0.000 0.412 30 R N 1.587 122.099 120.500 0.020 0.000 2.215 30 R HA 0.367 4.711 4.340 0.006 0.000 0.337 30 R C -1.020 175.295 176.300 0.024 0.000 1.010 30 R CA -0.436 55.670 56.100 0.011 0.000 0.871 30 R CB 0.477 30.772 30.300 -0.009 0.000 1.134 30 R HN 0.807 nan 8.270 nan 0.000 0.477 31 D N 2.996 123.420 120.400 0.040 0.000 2.382 31 D HA -0.021 4.623 4.640 0.006 0.000 0.240 31 D C -0.386 175.922 176.300 0.014 0.000 1.146 31 D CA 0.149 54.178 54.000 0.048 0.000 0.897 31 D CB 0.875 41.724 40.800 0.081 0.000 1.197 31 D HN 0.333 nan 8.370 nan 0.000 0.432 32 K N 2.793 123.186 120.400 -0.011 0.000 2.359 32 K HA -0.254 4.069 4.320 0.006 0.000 0.256 32 K C 1.054 177.641 176.600 -0.023 0.000 1.194 32 K CA 1.020 57.285 56.287 -0.037 0.000 1.234 32 K CB -0.428 32.023 32.500 -0.082 0.000 0.776 32 K HN 0.685 nan 8.250 nan 0.000 0.504 33 N N -0.116 118.573 118.700 -0.018 0.000 1.964 33 N HA -0.267 4.476 4.740 0.006 0.000 0.221 33 N C -0.583 174.925 175.510 -0.003 0.000 0.848 33 N CA 2.474 55.517 53.050 -0.012 0.000 3.585 33 N CB -1.607 36.871 38.487 -0.014 0.000 0.745 33 N HN 0.517 nan 8.380 nan 0.000 0.357 34 T N 1.953 116.509 114.554 0.003 0.000 2.666 34 T HA 0.012 4.365 4.350 0.006 0.000 0.265 34 T C 1.272 175.979 174.700 0.012 0.000 1.009 34 T CA 0.396 62.504 62.100 0.012 0.000 1.238 34 T CB -0.085 68.797 68.868 0.023 0.000 0.969 34 T HN 0.596 nan 8.240 nan 0.000 0.515 35 N N 3.292 121.996 118.700 0.008 0.000 2.331 35 N HA -0.114 4.630 4.740 0.006 0.000 0.180 35 N C 0.494 176.006 175.510 0.004 0.000 1.019 35 N CA 0.381 53.433 53.050 0.003 0.000 0.881 35 N CB -0.125 38.362 38.487 0.000 0.000 0.972 35 N HN 0.548 nan 8.380 nan 0.000 0.435 36 Q N 0.594 120.404 119.800 0.016 0.000 2.326 36 Q HA -0.011 4.333 4.340 0.006 0.000 0.314 36 Q C -0.052 175.962 176.000 0.023 0.000 1.091 36 Q CA 0.333 56.152 55.803 0.027 0.000 0.974 36 Q CB 0.676 29.440 28.738 0.044 0.000 1.220 36 Q HN 0.276 nan 8.270 nan 0.000 0.398 37 I N 1.730 122.306 120.570 0.010 0.000 2.532 37 I HA 0.221 4.395 4.170 0.006 0.000 0.292 37 I C 0.199 176.376 176.117 0.099 0.000 1.014 37 I CA -0.002 61.284 61.300 -0.024 0.000 1.340 37 I CB 1.283 39.171 38.000 -0.187 0.000 1.422 37 I HN 0.254 nan 8.210 nan 0.000 0.528 38 V N 3.630 123.628 119.914 0.140 0.000 3.120 38 V HA 0.797 4.920 4.120 0.006 0.000 0.303 38 V C -0.861 175.409 176.094 0.293 0.000 1.238 38 V CA -0.856 61.578 62.300 0.222 0.000 1.008 38 V CB 2.108 34.013 31.823 0.137 0.000 1.064 38 V HN 0.816 nan 8.190 nan 0.000 0.434 39 A N 3.600 126.601 122.820 0.302 0.000 2.318 39 A HA 0.920 5.243 4.320 0.006 0.000 0.317 39 A C -1.165 176.560 177.584 0.236 0.000 1.159 39 A CA -0.374 51.830 52.037 0.278 0.000 0.799 39 A CB 0.882 20.017 19.000 0.225 0.000 1.194 39 A HN 0.638 nan 8.150 nan 0.000 0.479 40 I N 1.548 122.236 120.570 0.197 0.000 2.460 40 I HA 0.364 4.537 4.170 0.006 0.000 0.298 40 I C 0.251 176.459 176.117 0.151 0.000 0.989 40 I CA 0.063 61.439 61.300 0.127 0.000 1.173 40 I CB 1.914 39.993 38.000 0.131 0.000 1.338 40 I HN 0.559 nan 8.210 nan 0.000 0.456 41 K N 5.717 126.174 120.400 0.096 0.000 2.358 41 K HA 0.468 4.792 4.320 0.006 0.000 0.260 41 K C -0.990 175.643 176.600 0.054 0.000 0.956 41 K CA -0.844 55.511 56.287 0.112 0.000 0.834 41 K CB 1.389 34.007 32.500 0.198 0.000 1.102 41 K HN 0.404 nan 8.250 nan 0.000 0.431 42 K N 4.061 124.520 120.400 0.098 0.000 2.235 42 K HA 0.422 4.746 4.320 0.006 0.000 0.266 42 K C -0.416 176.230 176.600 0.077 0.000 0.980 42 K CA -0.602 55.736 56.287 0.085 0.000 0.849 42 K CB 1.136 33.729 32.500 0.155 0.000 1.098 42 K HN 0.353 nan 8.250 nan 0.000 0.445 57 R N -1.021 119.480 120.500 0.000 0.000 1.619 57 R HA -0.326 4.017 4.340 0.006 0.000 0.059 57 R C 1.106 177.414 176.300 0.012 0.000 0.951 57 R CA 2.948 59.051 56.100 0.005 0.000 1.904 57 R CB -1.735 28.568 30.300 0.004 0.000 0.286 57 R HN 0.355 nan 8.270 nan 0.000 0.719 58 T N 0.534 115.097 114.554 0.015 0.000 2.684 58 T HA -0.148 4.206 4.350 0.006 0.000 0.267 58 T C 1.710 176.430 174.700 0.034 0.000 1.036 58 T CA 2.177 64.292 62.100 0.026 0.000 1.148 58 T CB -0.578 68.306 68.868 0.026 0.000 0.863 58 T HN 0.635 nan 8.240 nan 0.000 0.436 59 A N 1.203 124.036 122.820 0.023 0.000 1.908 59 A HA -0.019 4.304 4.320 0.006 0.000 0.218 59 A C 2.323 179.917 177.584 0.016 0.000 1.181 59 A CA 1.312 53.360 52.037 0.018 0.000 0.627 59 A CB -0.910 18.091 19.000 0.002 0.000 0.818 59 A HN 0.482 nan 8.150 nan 0.000 0.445 60 L N -1.387 119.843 121.223 0.012 0.000 2.083 60 L HA -0.165 4.179 4.340 0.006 0.000 0.209 60 L C 2.812 179.698 176.870 0.026 0.000 1.083 60 L CA 1.494 56.340 54.840 0.011 0.000 0.752 60 L CB -0.367 41.695 42.059 0.006 0.000 0.899 60 L HN 0.314 nan 8.230 nan 0.000 0.433 61 R N -0.431 120.091 120.500 0.036 0.000 2.092 61 R HA -0.120 4.224 4.340 0.006 0.000 0.231 61 R C 2.298 178.650 176.300 0.088 0.000 1.119 61 R CA 1.070 57.201 56.100 0.052 0.000 0.970 61 R CB -0.076 30.250 30.300 0.044 0.000 0.864 61 R HN 0.339 nan 8.270 nan 0.000 0.440 62 E N 0.457 120.719 120.200 0.103 0.000 2.072 62 E HA -0.169 4.185 4.350 0.006 0.000 0.191 62 E C 2.085 178.762 176.600 0.128 0.000 0.985 62 E CA 0.980 57.489 56.400 0.181 0.000 0.801 62 E CB -0.127 29.680 29.700 0.179 0.000 0.750 62 E HN 0.366 nan 8.360 nan 0.000 0.452 63 I N 1.580 122.180 120.570 0.049 0.000 2.127 63 I HA -0.267 3.907 4.170 0.006 0.000 0.241 63 I C 2.212 178.348 176.117 0.032 0.000 1.075 63 I CA 1.221 62.524 61.300 0.005 0.000 1.334 63 I CB -0.151 37.834 38.000 -0.025 0.000 1.040 63 I HN -0.061 nan 8.210 nan 0.000 0.405 64 K N 0.211 120.639 120.400 0.047 0.000 2.360 64 K HA -0.129 4.195 4.320 0.006 0.000 0.201 64 K C 1.894 178.549 176.600 0.092 0.000 1.046 64 K CA 1.060 57.380 56.287 0.055 0.000 0.945 64 K CB -0.453 32.075 32.500 0.046 0.000 0.750 64 K HN 0.259 nan 8.250 nan 0.000 0.464 65 L N 0.616 121.923 121.223 0.139 0.000 2.062 65 L HA -0.004 4.340 4.340 0.006 0.000 0.202 65 L C 2.072 179.099 176.870 0.262 0.000 1.079 65 L CA 1.079 56.040 54.840 0.201 0.000 0.755 65 L CB -0.919 41.287 42.059 0.244 0.000 0.913 65 L HN 0.007 nan 8.230 nan 0.000 0.445 66 L N -0.034 121.389 121.223 0.333 0.000 2.137 66 L HA -0.285 4.059 4.340 0.006 0.000 0.213 66 L C 2.438 179.404 176.870 0.159 0.000 1.085 66 L CA 1.914 56.908 54.840 0.257 0.000 0.760 66 L CB -0.809 41.220 42.059 -0.050 0.000 0.893 66 L HN 0.525 nan 8.230 nan 0.000 0.434 67 Q N -0.784 119.080 119.800 0.106 0.000 2.016 67 Q HA -0.225 4.119 4.340 0.006 0.000 0.200 67 Q C 2.204 178.260 176.000 0.093 0.000 0.978 67 Q CA 1.913 57.758 55.803 0.070 0.000 0.833 67 Q CB -0.114 28.647 28.738 0.038 0.000 0.895 67 Q HN 0.630 nan 8.270 nan 0.000 0.427 68 E N 0.132 120.400 120.200 0.113 0.000 2.204 68 E HA -0.077 4.276 4.350 0.006 0.000 0.195 68 E C 0.182 176.868 176.600 0.143 0.000 0.990 68 E CA 0.067 56.538 56.400 0.118 0.000 0.821 68 E CB 0.096 29.870 29.700 0.123 0.000 0.750 68 E HN 0.238 nan 8.360 nan 0.000 0.477 69 L N 0.468 121.796 121.223 0.175 0.000 2.483 69 L HA 0.024 4.367 4.340 0.006 0.000 0.275 69 L C 0.345 177.300 176.870 0.141 0.000 1.220 69 L CA 0.210 55.176 54.840 0.209 0.000 0.833 69 L CB 0.711 42.944 42.059 0.291 0.000 1.102 69 L HN -0.067 nan 8.230 nan 0.000 0.490 70 S N 2.217 117.970 115.700 0.088 0.000 2.614 70 S HA 0.352 4.826 4.470 0.006 0.000 0.259 70 S C -1.257 173.197 174.600 -0.243 0.000 1.118 70 S CA -0.626 57.556 58.200 -0.030 0.000 1.065 70 S CB 0.264 63.473 63.200 0.015 0.000 1.121 70 S HN 0.732 nan 8.310 nan 0.000 0.458 71 H N 5.308 124.156 119.070 -0.371 0.000 3.129 71 H HA 0.317 4.876 4.556 0.005 0.000 0.342 71 H C -2.513 172.661 175.328 -0.258 0.000 1.092 71 H CA -1.182 54.565 56.048 -0.503 0.000 1.310 71 H CB 2.441 31.593 29.762 -1.017 0.000 1.932 71 H HN 0.388 nan 8.280 nan 0.000 0.507 72 P HA -0.167 nan 4.420 nan 0.000 0.218 72 P C -0.015 177.226 177.300 -0.100 0.000 1.152 72 P CA 1.460 64.359 63.100 -0.335 0.000 0.857 72 P CB 0.318 31.776 31.700 -0.403 0.000 0.787 73 N N -0.964 117.814 118.700 0.131 0.000 2.380 73 N HA 0.183 4.927 4.740 0.006 0.000 0.255 73 N C -0.316 175.277 175.510 0.138 0.000 1.158 73 N CA -0.196 52.955 53.050 0.168 0.000 0.878 73 N CB 0.307 38.903 38.487 0.182 0.000 1.138 73 N HN 0.058 nan 8.380 nan 0.000 0.509 74 I N 1.205 121.845 120.570 0.117 0.000 2.499 74 I HA 0.283 4.456 4.170 0.006 0.000 0.288 74 I C -0.117 176.042 176.117 0.070 0.000 1.048 74 I CA -1.096 60.260 61.300 0.093 0.000 1.062 74 I CB 1.512 39.574 38.000 0.103 0.000 1.238 74 I HN 0.003 nan 8.210 nan 0.000 0.426 75 I N 4.573 125.178 120.570 0.058 0.000 2.932 75 I HA 0.054 4.227 4.170 0.006 0.000 0.295 75 I C 1.012 177.208 176.117 0.133 0.000 1.227 75 I CA 0.229 61.559 61.300 0.050 0.000 1.429 75 I CB 0.617 38.582 38.000 -0.058 0.000 1.339 75 I HN 0.661 nan 8.210 nan 0.000 0.589 76 G N 7.396 116.293 108.800 0.162 0.000 2.327 76 G HA2 0.419 4.383 3.960 0.006 0.000 0.302 76 G HA3 0.419 4.383 3.960 0.006 0.000 0.302 76 G C -0.734 174.305 174.900 0.233 0.000 1.113 76 G CA -0.503 44.693 45.100 0.159 0.000 0.921 76 G HN 0.519 nan 8.290 nan 0.000 0.425 77 L N 3.114 124.425 121.223 0.145 0.000 2.367 77 L HA 0.403 4.747 4.340 0.006 0.000 0.275 77 L C 0.755 177.568 176.870 -0.094 0.000 1.129 77 L CA -0.025 54.755 54.840 -0.100 0.000 0.839 77 L CB 0.904 42.892 42.059 -0.117 0.000 1.133 77 L HN 0.537 nan 8.230 nan 0.000 0.453 78 L N 2.260 123.385 121.223 -0.163 0.000 2.433 78 L HA 0.380 4.723 4.340 0.006 0.000 0.200 78 L C -0.271 176.562 176.870 -0.062 0.000 1.059 78 L CA -0.003 54.795 54.840 -0.070 0.000 0.835 78 L CB 0.020 42.062 42.059 -0.028 0.000 1.076 78 L HN 0.539 nan 8.230 nan 0.000 0.481 79 D N -0.809 119.529 120.400 -0.102 0.000 2.559 79 D HA 0.650 5.294 4.640 0.006 0.000 0.250 79 D C -0.881 175.292 176.300 -0.213 0.000 1.135 79 D CA -0.374 53.583 54.000 -0.072 0.000 0.955 79 D CB 1.790 42.647 40.800 0.094 0.000 1.442 79 D HN 0.065 nan 8.370 nan 0.000 0.471 80 A N -0.073 122.648 122.820 -0.165 0.000 2.356 80 A HA 0.895 5.219 4.320 0.006 0.000 0.323 80 A C -1.320 176.191 177.584 -0.122 0.000 1.119 80 A CA -0.670 51.203 52.037 -0.273 0.000 0.790 80 A CB 0.645 19.533 19.000 -0.186 0.000 1.273 80 A HN 0.574 nan 8.150 nan 0.000 0.452 81 F N -1.532 118.395 119.950 -0.039 0.000 2.713 81 F HA 0.894 5.424 4.527 0.006 0.000 0.311 81 F C -0.013 175.787 175.800 -0.001 0.000 1.141 81 F CA -0.679 57.312 58.000 -0.016 0.000 0.939 81 F CB 1.064 40.055 39.000 -0.014 0.000 1.325 81 F HN 1.614 nan 8.300 nan 0.000 0.453 82 G N 0.224 109.216 108.800 0.319 0.000 2.312 82 G HA2 0.330 4.293 3.960 0.006 0.000 0.347 82 G HA3 0.330 4.293 3.960 0.006 0.000 0.347 82 G C -2.740 172.267 174.900 0.178 0.000 1.564 82 G CA -1.063 44.169 45.100 0.220 0.000 0.981 82 G HN 1.308 nan 8.290 nan 0.000 0.678 83 H N 2.322 121.437 119.070 0.074 0.000 2.718 83 H HA 0.338 4.898 4.556 0.006 0.000 0.295 83 H C 1.257 176.607 175.328 0.037 0.000 1.051 83 H CA 0.364 56.440 56.048 0.047 0.000 1.260 83 H CB 1.030 30.816 29.762 0.041 0.000 1.403 83 H HN 0.939 nan 8.280 nan 0.000 0.488 84 K N 2.074 122.427 120.400 -0.079 0.000 5.141 84 K HA -0.391 3.932 4.320 0.006 0.000 0.348 84 K C 1.436 178.064 176.600 0.048 0.000 0.723 84 K CA 3.128 59.392 56.287 -0.038 0.000 1.215 84 K CB -1.212 31.227 32.500 -0.101 0.000 1.286 84 K HN 0.597 nan 8.250 nan 0.000 0.748 85 S N 0.549 116.317 115.700 0.114 0.000 2.474 85 S HA -0.021 4.453 4.470 0.006 0.000 0.235 85 S C 0.566 175.216 174.600 0.083 0.000 0.997 85 S CA 0.735 58.993 58.200 0.097 0.000 0.949 85 S CB -0.026 63.241 63.200 0.111 0.000 0.766 85 S HN 0.407 nan 8.310 nan 0.000 0.517 86 N N 0.148 118.901 118.700 0.089 0.000 2.324 86 N HA 0.490 5.233 4.740 0.006 0.000 0.285 86 N C -1.839 173.702 175.510 0.053 0.000 1.076 86 N CA -0.480 52.614 53.050 0.073 0.000 0.864 86 N CB 1.896 40.437 38.487 0.090 0.000 1.632 86 N HN 0.041 nan 8.380 nan 0.000 0.478 87 I N 1.041 121.620 120.570 0.014 0.000 2.569 87 I HA 0.438 4.612 4.170 0.006 0.000 0.296 87 I C -0.183 175.865 176.117 -0.115 0.000 1.028 87 I CA -0.538 60.734 61.300 -0.047 0.000 1.082 87 I CB 1.834 39.803 38.000 -0.052 0.000 1.264 87 I HN 0.319 nan 8.210 nan 0.000 0.429 88 S N 6.396 121.910 115.700 -0.309 0.000 2.647 88 S HA 0.665 5.139 4.470 0.006 0.000 0.300 88 S C -0.574 173.646 174.600 -0.634 0.000 1.129 88 S CA -0.541 57.380 58.200 -0.465 0.000 1.029 88 S CB 1.794 64.599 63.200 -0.659 0.000 1.007 88 S HN 0.332 nan 8.310 nan 0.000 0.484 89 L N 2.867 123.853 121.223 -0.394 0.000 2.313 89 L HA 0.622 4.965 4.340 0.006 0.000 0.283 89 L C -0.747 175.782 176.870 -0.569 0.000 1.013 89 L CA -0.850 53.699 54.840 -0.486 0.000 0.816 89 L CB 1.676 43.508 42.059 -0.377 0.000 1.236 89 L HN 0.346 nan 8.230 nan 0.000 0.419 90 V N 4.043 123.575 119.914 -0.635 0.000 2.347 90 V HA 0.424 4.547 4.120 0.006 0.000 0.280 90 V C -0.462 175.298 176.094 -0.556 0.000 1.021 90 V CA -0.268 61.785 62.300 -0.410 0.000 0.847 90 V CB 0.828 32.564 31.823 -0.144 0.000 0.990 90 V HN 0.382 nan 8.190 nan 0.000 0.444 91 F N 2.941 122.894 119.950 0.005 0.000 2.522 91 F HA 0.484 5.014 4.527 0.006 0.000 0.324 91 F C 0.546 176.373 175.800 0.045 0.000 1.077 91 F CA -1.307 56.697 58.000 0.005 0.000 0.944 91 F CB 1.199 40.185 39.000 -0.024 0.000 1.175 91 F HN 0.572 nan 8.300 nan 0.000 0.468 92 D N 1.209 121.749 120.400 0.233 0.000 2.449 92 D HA -0.076 4.568 4.640 0.006 0.000 0.236 92 D C -0.601 175.826 176.300 0.211 0.000 1.149 92 D CA -0.020 54.094 54.000 0.191 0.000 0.878 92 D CB 0.584 41.464 40.800 0.133 0.000 1.198 92 D HN 0.394 nan 8.370 nan 0.000 0.446 93 F N 1.168 121.159 119.950 0.068 0.000 2.396 93 F HA 0.302 4.833 4.527 0.006 0.000 0.343 93 F C -0.460 175.355 175.800 0.024 0.000 1.104 93 F CA -0.838 57.191 58.000 0.049 0.000 1.161 93 F CB 0.834 39.860 39.000 0.043 0.000 1.146 93 F HN 0.093 nan 8.300 nan 0.000 0.522 94 M N 5.519 124.661 119.600 -0.763 0.000 2.243 94 M HA 0.207 4.691 4.480 0.006 0.000 0.324 94 M C 0.920 176.805 176.300 -0.692 0.000 1.031 94 M CA -0.470 54.530 55.300 -0.500 0.000 0.949 94 M CB 1.431 33.845 32.600 -0.310 0.000 1.615 94 M HN 0.786 nan 8.290 nan 0.000 0.430 95 E N 1.918 121.983 120.200 -0.224 0.000 2.072 95 E HA -0.206 4.147 4.350 0.006 0.000 0.218 95 E C 0.374 176.895 176.600 -0.131 0.000 1.051 95 E CA 2.511 58.885 56.400 -0.044 0.000 0.880 95 E CB 0.309 30.033 29.700 0.040 0.000 0.783 95 E HN 0.878 nan 8.360 nan 0.000 0.473 96 T N -1.703 112.777 114.554 -0.124 0.000 2.618 96 T HA 0.395 4.748 4.350 0.006 0.000 0.286 96 T C -1.188 173.427 174.700 -0.142 0.000 1.027 96 T CA -0.828 61.197 62.100 -0.126 0.000 1.063 96 T CB 1.617 70.442 68.868 -0.071 0.000 1.440 96 T HN 0.092 nan 8.240 nan 0.000 0.505 97 D N -0.765 119.555 120.400 -0.132 0.000 2.450 97 D HA 0.510 5.154 4.640 0.006 0.000 0.238 97 D C 0.635 176.845 176.300 -0.150 0.000 1.020 97 D CA -1.023 52.890 54.000 -0.144 0.000 1.010 97 D CB 1.009 41.722 40.800 -0.144 0.000 1.342 97 D HN 0.371 nan 8.370 nan 0.000 0.530 98 L N 0.030 121.137 121.223 -0.194 0.000 2.456 98 L HA 0.005 4.348 4.340 0.006 0.000 0.224 98 L C 1.797 178.564 176.870 -0.171 0.000 1.148 98 L CA 1.469 56.148 54.840 -0.268 0.000 0.825 98 L CB -0.633 41.218 42.059 -0.347 0.000 0.937 98 L HN 0.671 nan 8.230 nan 0.000 0.450 99 E N -1.168 118.965 120.200 -0.111 0.000 2.046 99 E HA -0.191 4.162 4.350 0.006 0.000 0.190 99 E C 2.147 178.729 176.600 -0.031 0.000 0.982 99 E CA 1.300 57.671 56.400 -0.048 0.000 0.800 99 E CB -0.039 29.644 29.700 -0.027 0.000 0.756 99 E HN 0.323 nan 8.360 nan 0.000 0.449 100 V N 1.469 121.356 119.914 -0.044 0.000 2.626 100 V HA -0.191 3.932 4.120 0.006 0.000 0.252 100 V C 2.103 178.185 176.094 -0.020 0.000 1.067 100 V CA 0.991 63.276 62.300 -0.025 0.000 1.081 100 V CB -0.279 31.526 31.823 -0.029 0.000 0.686 100 V HN 0.313 nan 8.190 nan 0.000 0.468 101 I N -0.386 120.158 120.570 -0.043 0.000 2.193 101 I HA -0.173 4.001 4.170 0.006 0.000 0.240 101 I C 2.437 178.551 176.117 -0.004 0.000 1.084 101 I CA 1.439 62.722 61.300 -0.028 0.000 1.365 101 I CB -0.736 37.220 38.000 -0.073 0.000 1.064 101 I HN 0.230 nan 8.210 nan 0.000 0.410 102 I N 1.059 121.617 120.570 -0.021 0.000 2.091 102 I HA -0.234 3.939 4.170 0.006 0.000 0.239 102 I C 1.394 177.528 176.117 0.027 0.000 1.061 102 I CA 1.065 62.372 61.300 0.012 0.000 1.317 102 I CB -1.031 36.980 38.000 0.019 0.000 1.031 102 I HN 0.147 nan 8.210 nan 0.000 0.401 103 K N 1.930 122.346 120.400 0.025 0.000 2.489 103 K HA -0.096 4.227 4.320 0.006 0.000 0.278 103 K C 0.696 177.314 176.600 0.029 0.000 1.000 103 K CA 0.399 56.707 56.287 0.035 0.000 1.012 103 K CB 0.276 32.795 32.500 0.033 0.000 0.903 103 K HN 0.159 nan 8.250 nan 0.000 0.485 104 D N 0.855 121.274 120.400 0.031 0.000 5.446 104 D HA -0.341 4.303 4.640 0.006 0.000 0.198 104 D C -0.113 176.201 176.300 0.025 0.000 1.979 104 D CA 1.463 55.478 54.000 0.026 0.000 0.759 104 D CB -0.692 40.122 40.800 0.023 0.000 0.551 104 D HN 0.582 nan 8.370 nan 0.000 1.076 105 N N 0.631 119.346 118.700 0.025 0.000 2.380 105 N HA 0.032 4.776 4.740 0.006 0.000 0.292 105 N C 0.305 175.833 175.510 0.030 0.000 1.302 105 N CA 0.348 53.413 53.050 0.025 0.000 1.007 105 N CB 0.193 38.694 38.487 0.023 0.000 1.408 105 N HN 0.092 nan 8.380 nan 0.000 0.487 106 S N 1.928 117.645 115.700 0.027 0.000 2.503 106 S HA -0.031 4.443 4.470 0.006 0.000 0.217 106 S C 1.804 176.422 174.600 0.030 0.000 0.999 106 S CA -0.347 57.870 58.200 0.029 0.000 0.914 106 S CB 0.195 63.409 63.200 0.023 0.000 0.782 106 S HN 0.568 nan 8.310 nan 0.000 0.520 107 L N 2.601 123.841 121.223 0.028 0.000 1.971 107 L HA -0.049 4.295 4.340 0.006 0.000 0.215 107 L C 0.515 177.408 176.870 0.039 0.000 1.072 107 L CA 1.490 56.347 54.840 0.030 0.000 0.758 107 L CB -0.619 41.456 42.059 0.026 0.000 0.889 107 L HN 0.067 nan 8.230 nan 0.000 0.433 108 V N 1.330 121.270 119.914 0.043 0.000 2.740 108 V HA 0.170 4.293 4.120 0.006 0.000 0.303 108 V C 0.044 176.182 176.094 0.073 0.000 1.054 108 V CA 0.200 62.535 62.300 0.059 0.000 1.106 108 V CB 0.371 32.227 31.823 0.055 0.000 0.957 108 V HN 0.390 nan 8.190 nan 0.000 0.486 109 L N 2.146 123.431 121.223 0.104 0.000 2.436 109 L HA 0.866 5.210 4.340 0.006 0.000 0.268 109 L C -0.260 176.718 176.870 0.181 0.000 0.974 109 L CA -0.487 54.417 54.840 0.108 0.000 0.826 109 L CB 2.329 44.430 42.059 0.070 0.000 1.291 109 L HN 0.574 nan 8.230 nan 0.000 0.406 110 T N 0.990 115.642 114.554 0.163 0.000 2.788 110 T HA 0.838 5.192 4.350 0.006 0.000 0.296 110 T C -2.655 172.094 174.700 0.081 0.000 1.009 110 T CA -1.150 61.090 62.100 0.233 0.000 0.949 110 T CB 1.081 70.111 68.868 0.269 0.000 0.946 110 T HN 0.665 nan 8.240 nan 0.000 0.453 111 P HA 0.494 nan 4.420 nan 0.000 0.307 111 P C 0.536 177.726 177.300 -0.183 0.000 1.385 111 P CA -0.651 62.379 63.100 -0.117 0.000 1.108 111 P CB 2.130 33.724 31.700 -0.177 0.000 1.505 112 S N 1.065 116.710 115.700 -0.090 0.000 2.427 112 S HA -0.355 4.119 4.470 0.006 0.000 0.239 112 S C 1.500 176.042 174.600 -0.096 0.000 1.316 112 S CA 2.329 60.458 58.200 -0.117 0.000 1.695 112 S CB -1.855 61.243 63.200 -0.170 0.000 2.284 112 S HN 0.664 nan 8.310 nan 0.000 0.684 113 H N 1.430 120.426 119.070 -0.123 0.000 2.267 113 H HA -0.092 4.468 4.556 0.006 0.000 0.291 113 H C 2.274 177.440 175.328 -0.269 0.000 1.094 113 H CA 1.958 57.858 56.048 -0.247 0.000 1.227 113 H CB -1.140 28.520 29.762 -0.171 0.000 1.351 113 H HN 0.648 nan 8.280 nan 0.000 0.483 114 I N 0.500 121.139 120.570 0.116 0.000 2.182 114 I HA -0.386 3.788 4.170 0.006 0.000 0.248 114 I C 2.593 178.821 176.117 0.185 0.000 1.073 114 I CA 1.951 63.371 61.300 0.199 0.000 1.335 114 I CB -0.314 37.774 38.000 0.147 0.000 1.031 114 I HN 0.185 nan 8.210 nan 0.000 0.420 115 K N 1.046 121.513 120.400 0.112 0.000 2.063 115 K HA -0.200 4.123 4.320 0.006 0.000 0.208 115 K C 2.076 178.758 176.600 0.136 0.000 1.048 115 K CA 1.642 57.965 56.287 0.060 0.000 0.928 115 K CB -0.209 32.089 32.500 -0.336 0.000 0.713 115 K HN 0.342 nan 8.250 nan 0.000 0.442 116 A N 0.208 123.027 122.820 -0.001 0.000 1.835 116 A HA -0.151 4.173 4.320 0.006 0.000 0.215 116 A C 2.002 179.624 177.584 0.064 0.000 1.199 116 A CA 1.698 53.718 52.037 -0.028 0.000 0.615 116 A CB -1.260 17.629 19.000 -0.185 0.000 0.838 116 A HN 0.484 nan 8.150 nan 0.000 0.444 117 Y N -0.557 119.800 120.300 0.094 0.000 2.062 117 Y HA -0.386 4.168 4.550 0.006 0.000 0.273 117 Y C 2.873 178.831 175.900 0.098 0.000 1.206 117 Y CA 1.480 59.621 58.100 0.068 0.000 1.125 117 Y CB -0.471 38.020 38.460 0.051 0.000 0.951 117 Y HN 0.213 nan 8.280 nan 0.000 0.501 118 M N -1.002 118.807 119.600 0.350 0.000 2.117 118 M HA -0.180 4.303 4.480 0.006 0.000 0.262 118 M C 2.299 178.768 176.300 0.283 0.000 1.065 118 M CA 1.133 56.644 55.300 0.351 0.000 1.114 118 M CB -1.309 31.603 32.600 0.521 0.000 1.361 118 M HN 0.368 nan 8.290 nan 0.000 0.408 119 L N 0.895 122.355 121.223 0.395 0.000 2.013 119 L HA -0.220 4.124 4.340 0.006 0.000 0.212 119 L C 2.259 179.110 176.870 -0.031 0.000 1.073 119 L CA 1.998 56.879 54.840 0.068 0.000 0.753 119 L CB -0.708 41.453 42.059 0.169 0.000 0.890 119 L HN 0.287 nan 8.230 nan 0.000 0.432 120 M N -2.192 117.442 119.600 0.057 0.000 2.073 120 M HA -0.130 4.353 4.480 0.006 0.000 0.259 120 M C 2.039 178.342 176.300 0.005 0.000 1.079 120 M CA 1.927 57.249 55.300 0.037 0.000 1.131 120 M CB -1.208 31.434 32.600 0.070 0.000 1.316 120 M HN 0.164 nan 8.290 nan 0.000 0.415 121 T N 2.492 117.056 114.554 0.017 0.000 2.602 121 T HA -0.232 4.121 4.350 0.006 0.000 0.264 121 T C 1.895 176.547 174.700 -0.080 0.000 1.085 121 T CA 1.985 64.065 62.100 -0.033 0.000 1.164 121 T CB -0.885 67.974 68.868 -0.015 0.000 0.860 121 T HN 0.274 nan 8.240 nan 0.000 0.442 122 L N 0.505 121.671 121.223 -0.094 0.000 1.989 122 L HA -0.181 4.162 4.340 0.006 0.000 0.211 122 L C 3.034 179.813 176.870 -0.152 0.000 1.071 122 L CA 1.619 56.371 54.840 -0.145 0.000 0.749 122 L CB -0.644 41.278 42.059 -0.229 0.000 0.890 122 L HN 0.297 nan 8.230 nan 0.000 0.431 123 Q N -0.247 119.471 119.800 -0.135 0.000 2.045 123 Q HA -0.220 4.124 4.340 0.006 0.000 0.206 123 Q C 2.284 178.189 176.000 -0.158 0.000 0.991 123 Q CA 1.817 57.569 55.803 -0.084 0.000 0.851 123 Q CB -0.591 28.151 28.738 0.007 0.000 0.911 123 Q HN 0.631 nan 8.270 nan 0.000 0.418 124 G N 0.807 109.526 108.800 -0.134 0.000 2.491 124 G HA2 -0.292 3.672 3.960 0.006 0.000 0.218 124 G HA3 -0.292 3.672 3.960 0.006 0.000 0.218 124 G C 1.350 176.113 174.900 -0.227 0.000 1.180 124 G CA 0.795 45.765 45.100 -0.217 0.000 0.774 124 G HN 0.258 nan 8.290 nan 0.000 0.562 125 L N 0.176 121.266 121.223 -0.220 0.000 2.046 125 L HA -0.073 4.271 4.340 0.006 0.000 0.208 125 L C 2.878 179.459 176.870 -0.482 0.000 1.077 125 L CA 1.694 56.311 54.840 -0.372 0.000 0.747 125 L CB -0.334 41.533 42.059 -0.321 0.000 0.896 125 L HN 0.464 nan 8.230 nan 0.000 0.432 126 E N -0.596 119.455 120.200 -0.250 0.000 2.118 126 E HA -0.318 4.035 4.350 0.006 0.000 0.195 126 E C 2.134 178.674 176.600 -0.099 0.000 0.992 126 E CA 1.623 57.943 56.400 -0.133 0.000 0.804 126 E CB -0.235 29.422 29.700 -0.072 0.000 0.741 126 E HN 0.518 nan 8.360 nan 0.000 0.458 127 Y N 0.992 121.125 120.300 -0.278 0.000 2.200 127 Y HA -0.147 4.406 4.550 0.005 0.000 0.290 127 Y C 1.999 177.814 175.900 -0.141 0.000 1.137 127 Y CA 1.389 59.350 58.100 -0.233 0.000 1.163 127 Y CB -0.146 37.978 38.460 -0.561 0.000 0.988 127 Y HN 0.027 nan 8.280 nan 0.000 0.518 128 L N -0.657 120.474 121.223 -0.153 0.000 2.046 128 L HA -0.260 4.083 4.340 0.006 0.000 0.208 128 L C 2.313 179.103 176.870 -0.133 0.000 1.077 128 L CA 1.987 56.730 54.840 -0.162 0.000 0.747 128 L CB -0.790 41.194 42.059 -0.126 0.000 0.896 128 L HN 0.428 nan 8.230 nan 0.000 0.432 129 H N -1.314 117.683 119.070 -0.122 0.000 2.326 129 H HA -0.189 4.370 4.556 0.005 0.000 0.301 129 H C 2.260 177.423 175.328 -0.275 0.000 1.081 129 H CA 0.896 56.837 56.048 -0.179 0.000 1.334 129 H CB 0.133 29.801 29.762 -0.158 0.000 1.385 129 H HN 0.302 nan 8.280 nan 0.000 0.504 130 Q N 0.572 120.307 119.800 -0.110 0.000 2.248 130 Q HA -0.188 4.155 4.340 0.006 0.000 0.208 130 Q C 0.784 176.674 176.000 -0.183 0.000 0.984 130 Q CA 1.271 56.971 55.803 -0.172 0.000 0.875 130 Q CB 0.079 28.778 28.738 -0.065 0.000 0.910 130 Q HN 0.696 nan 8.270 nan 0.000 0.433 131 H N -2.252 116.665 119.070 -0.255 0.000 2.537 131 H HA -0.028 4.532 4.556 0.006 0.000 0.295 131 H C -0.645 174.775 175.328 0.153 0.000 1.054 131 H CA -0.162 55.837 56.048 -0.082 0.000 1.156 131 H CB 0.032 29.589 29.762 -0.342 0.000 1.468 131 H HN 0.313 nan 8.280 nan 0.000 0.551 132 W N 0.431 121.689 121.300 -0.071 0.000 5.121 132 W HA -0.201 4.463 4.660 0.007 0.000 0.372 132 W C -0.711 175.759 176.519 -0.081 0.000 1.394 132 W CA 0.211 57.514 57.345 -0.070 0.000 0.885 132 W CB -2.642 26.764 29.460 -0.090 0.000 2.520 132 W HN 0.125 nan 8.180 nan 0.000 1.455 133 I N 0.615 121.215 120.570 0.049 0.000 2.498 133 I HA 0.370 4.544 4.170 0.006 0.000 0.290 133 I C 0.345 176.471 176.117 0.015 0.000 1.032 133 I CA -1.030 60.219 61.300 -0.086 0.000 1.073 133 I CB 1.098 38.913 38.000 -0.308 0.000 1.251 133 I HN -0.227 nan 8.210 nan 0.000 0.426 134 L N 5.396 126.627 121.223 0.014 0.000 2.275 134 L HA 0.402 4.745 4.340 0.006 0.000 0.288 134 L C -0.091 176.837 176.870 0.097 0.000 1.046 134 L CA -0.703 54.225 54.840 0.146 0.000 0.805 134 L CB 0.737 42.901 42.059 0.175 0.000 1.193 134 L HN 0.556 nan 8.230 nan 0.000 0.426 135 H N 3.292 122.421 119.070 0.098 0.000 2.848 135 H HA 0.139 4.699 4.556 0.006 0.000 0.317 135 H C 0.412 175.823 175.328 0.139 0.000 1.046 135 H CA 0.273 56.409 56.048 0.147 0.000 1.470 135 H CB 0.652 30.483 29.762 0.115 0.000 1.483 135 H HN 0.446 nan 8.280 nan 0.000 0.548 136 R N 3.038 123.628 120.500 0.150 0.000 2.546 136 R HA 0.064 4.408 4.340 0.006 0.000 0.320 136 R C -0.359 176.022 176.300 0.135 0.000 1.021 136 R CA 0.153 56.337 56.100 0.140 0.000 1.088 136 R CB 0.572 30.913 30.300 0.068 0.000 1.278 136 R HN 0.611 nan 8.270 nan 0.000 0.557 137 D N 0.356 120.937 120.400 0.301 0.000 3.404 137 D HA 0.106 4.750 4.640 0.006 0.000 0.329 137 D C -0.926 175.518 176.300 0.240 0.000 1.421 137 D CA -0.137 54.001 54.000 0.229 0.000 0.742 137 D CB 0.160 41.078 40.800 0.198 0.000 1.290 137 D HN -0.026 nan 8.370 nan 0.000 0.600 138 L N 1.379 122.678 121.223 0.127 0.000 2.371 138 L HA 0.516 4.859 4.340 0.006 0.000 0.272 138 L C 0.642 177.360 176.870 -0.252 0.000 1.124 138 L CA -0.048 54.715 54.840 -0.127 0.000 0.816 138 L CB 0.889 42.850 42.059 -0.163 0.000 1.129 138 L HN 0.067 nan 8.230 nan 0.000 0.448 139 K N 1.453 121.623 120.400 -0.384 0.000 2.658 139 K HA 0.358 4.682 4.320 0.006 0.000 0.293 139 K C -2.807 173.556 176.600 -0.396 0.000 1.026 139 K CA -1.444 54.394 56.287 -0.749 0.000 0.871 139 K CB 1.475 33.507 32.500 -0.780 0.000 1.524 139 K HN 0.016 nan 8.250 nan 0.000 0.400 140 P HA -0.222 nan 4.420 nan 0.000 0.217 140 P C 0.509 177.716 177.300 -0.155 0.000 1.148 140 P CA 1.936 64.942 63.100 -0.157 0.000 0.828 140 P CB -0.311 31.361 31.700 -0.047 0.000 0.783 141 N N -1.345 117.270 118.700 -0.142 0.000 2.434 141 N HA -0.030 4.714 4.740 0.006 0.000 0.196 141 N C 0.888 176.316 175.510 -0.137 0.000 1.183 141 N CA 0.230 53.205 53.050 -0.125 0.000 0.849 141 N CB -0.773 37.657 38.487 -0.094 0.000 0.992 141 N HN -0.038 nan 8.380 nan 0.000 0.460 142 N N -0.225 118.384 118.700 -0.152 0.000 2.171 142 N HA 0.178 4.922 4.740 0.006 0.000 0.212 142 N C -0.762 174.650 175.510 -0.163 0.000 1.184 142 N CA -0.026 52.943 53.050 -0.136 0.000 0.888 142 N CB 0.758 39.203 38.487 -0.071 0.000 1.038 142 N HN 0.294 nan 8.380 nan 0.000 0.517 143 L N 2.240 123.358 121.223 -0.174 0.000 2.315 143 L HA 0.410 4.754 4.340 0.006 0.000 0.278 143 L C -0.137 176.642 176.870 -0.151 0.000 1.088 143 L CA -0.287 54.456 54.840 -0.161 0.000 0.899 143 L CB 0.235 42.193 42.059 -0.169 0.000 1.277 143 L HN -0.195 nan 8.230 nan 0.000 0.431 144 L N 3.327 124.470 121.223 -0.134 0.000 2.421 144 L HA 0.503 4.847 4.340 0.006 0.000 0.263 144 L C -0.382 176.432 176.870 -0.093 0.000 1.122 144 L CA -0.630 54.129 54.840 -0.135 0.000 0.804 144 L CB 0.997 42.959 42.059 -0.161 0.000 1.150 144 L HN 0.338 nan 8.230 nan 0.000 0.457 145 L N 1.107 122.277 121.223 -0.088 0.000 2.385 145 L HA 0.383 4.727 4.340 0.006 0.000 0.273 145 L C -0.498 176.347 176.870 -0.041 0.000 0.990 145 L CA -0.512 54.306 54.840 -0.036 0.000 0.821 145 L CB 1.817 43.879 42.059 0.005 0.000 1.279 145 L HN 0.600 nan 8.230 nan 0.000 0.412 146 D N 1.194 121.586 120.400 -0.013 0.000 2.387 146 D HA 0.094 4.738 4.640 0.006 0.000 0.251 146 D C 0.818 177.137 176.300 0.031 0.000 1.141 146 D CA -0.471 53.533 54.000 0.008 0.000 0.987 146 D CB 0.790 41.603 40.800 0.022 0.000 1.116 146 D HN 0.410 nan 8.370 nan 0.000 0.491 147 E N 0.210 120.449 120.200 0.064 0.000 2.217 147 E HA -0.262 4.092 4.350 0.006 0.000 0.219 147 E C 0.728 177.349 176.600 0.035 0.000 1.070 147 E CA 1.582 58.019 56.400 0.061 0.000 0.889 147 E CB -0.273 29.469 29.700 0.070 0.000 0.768 147 E HN 0.596 nan 8.360 nan 0.000 0.465 148 N N -0.442 118.273 118.700 0.026 0.000 2.295 148 N HA 0.117 4.860 4.740 0.006 0.000 0.221 148 N C 0.782 176.296 175.510 0.007 0.000 1.129 148 N CA 0.698 53.755 53.050 0.013 0.000 0.836 148 N CB 0.971 39.463 38.487 0.009 0.000 1.040 148 N HN 0.200 nan 8.380 nan 0.000 0.494 149 G N 0.641 109.449 108.800 0.014 0.000 2.249 149 G HA2 -0.272 3.692 3.960 0.006 0.000 0.273 149 G HA3 -0.272 3.692 3.960 0.006 0.000 0.273 149 G C -0.095 174.818 174.900 0.023 0.000 1.036 149 G CA -0.044 45.067 45.100 0.019 0.000 0.824 149 G HN 0.255 nan 8.290 nan 0.000 0.504 150 V N 0.808 120.733 119.914 0.017 0.000 2.432 150 V HA 0.465 4.589 4.120 0.006 0.000 0.271 150 V C 0.913 177.022 176.094 0.025 0.000 1.046 150 V CA -0.442 61.866 62.300 0.014 0.000 0.945 150 V CB 1.575 33.397 31.823 -0.002 0.000 0.992 150 V HN 0.474 nan 8.190 nan 0.000 0.471 151 L N 7.421 128.671 121.223 0.045 0.000 2.319 151 L HA 0.433 4.777 4.340 0.006 0.000 0.280 151 L C 0.054 176.933 176.870 0.014 0.000 1.099 151 L CA 0.215 55.079 54.840 0.040 0.000 0.828 151 L CB 0.264 42.377 42.059 0.091 0.000 1.150 151 L HN 0.584 nan 8.230 nan 0.000 0.442 152 K N 5.412 125.804 120.400 -0.014 0.000 2.328 152 K HA 0.537 4.861 4.320 0.006 0.000 0.246 152 K C -1.241 175.335 176.600 -0.040 0.000 0.955 152 K CA -0.836 55.444 56.287 -0.011 0.000 0.817 152 K CB 2.213 34.704 32.500 -0.014 0.000 1.208 152 K HN 0.524 nan 8.250 nan 0.000 0.432 153 L N 2.023 123.235 121.223 -0.019 0.000 2.350 153 L HA 0.395 4.739 4.340 0.006 0.000 0.275 153 L C 0.560 177.442 176.870 0.020 0.000 1.099 153 L CA -0.558 54.259 54.840 -0.038 0.000 0.808 153 L CB 1.361 43.402 42.059 -0.031 0.000 1.149 153 L HN 0.758 nan 8.230 nan 0.000 0.442 154 A N 2.058 124.893 122.820 0.025 0.000 2.292 154 A HA 0.172 4.495 4.320 0.006 0.000 0.265 154 A C -0.308 177.303 177.584 0.045 0.000 1.133 154 A CA -0.614 51.399 52.037 -0.041 0.000 0.807 154 A CB 0.098 19.053 19.000 -0.075 0.000 1.102 154 A HN 0.805 nan 8.150 nan 0.000 0.502 155 D N 0.190 120.452 120.400 -0.230 0.000 2.450 155 D HA 0.076 4.719 4.640 0.006 0.000 0.247 155 D C -0.195 175.873 176.300 -0.386 0.000 1.162 155 D CA -0.123 53.667 54.000 -0.350 0.000 0.879 155 D CB 0.055 40.668 40.800 -0.312 0.000 1.163 155 D HN 0.394 nan 8.370 nan 0.000 0.472 156 F N 0.721 120.485 119.950 -0.310 0.000 2.494 156 F HA 0.304 4.835 4.527 0.006 0.000 0.378 156 F C 1.633 177.259 175.800 -0.290 0.000 1.176 156 F CA -0.306 57.311 58.000 -0.639 0.000 1.329 156 F CB -1.234 37.507 39.000 -0.433 0.000 1.774 156 F HN 0.668 nan 8.300 nan 0.000 0.681 157 G N 1.464 110.188 108.800 -0.127 0.000 2.602 157 G HA2 -0.420 3.544 3.960 0.006 0.000 0.310 157 G HA3 -0.420 3.544 3.960 0.006 0.000 0.310 157 G C 1.021 175.954 174.900 0.056 0.000 1.183 157 G CA 0.425 45.555 45.100 0.050 0.000 0.979 157 G HN 0.555 nan 8.290 nan 0.000 0.545 158 L N 0.568 121.865 121.223 0.124 0.000 2.325 158 L HA -0.323 4.021 4.340 0.006 0.000 0.221 158 L C 3.257 180.139 176.870 0.020 0.000 1.091 158 L CA 2.337 57.230 54.840 0.087 0.000 0.813 158 L CB -0.991 41.128 42.059 0.100 0.000 0.893 158 L HN 1.020 nan 8.230 nan 0.000 0.446 159 A N -1.397 121.403 122.820 -0.034 0.000 2.285 159 A HA -0.179 4.144 4.320 0.006 0.000 0.214 159 A C 1.931 179.476 177.584 -0.066 0.000 1.188 159 A CA 2.259 54.218 52.037 -0.131 0.000 0.707 159 A CB -0.260 18.463 19.000 -0.461 0.000 0.771 159 A HN 0.644 nan 8.150 nan 0.000 0.488 160 K N -3.835 116.538 120.400 -0.046 0.000 2.936 160 K HA 0.097 4.420 4.320 0.006 0.000 0.295 160 K C 1.400 177.931 176.600 -0.114 0.000 2.816 160 K CA 0.441 56.704 56.287 -0.040 0.000 1.509 160 K CB -0.736 31.769 32.500 0.008 0.000 3.074 160 K HN 0.174 nan 8.250 nan 0.000 0.344 161 S N 0.949 116.582 115.700 -0.112 0.000 2.368 161 S HA -0.296 4.177 4.470 0.006 0.000 0.537 161 S C 1.500 175.456 174.600 -1.074 0.000 0.914 161 S CA 2.605 60.572 58.200 -0.388 0.000 3.388 161 S CB -1.272 61.910 63.200 -0.029 0.000 2.356 161 S HN 0.393 nan 8.310 nan 0.000 0.581 162 F N 2.359 121.858 119.950 -0.752 0.000 2.416 162 F HA 0.243 4.773 4.527 0.006 0.000 0.296 162 F C 2.595 178.194 175.800 -0.334 0.000 1.099 162 F CA 0.257 57.852 58.000 -0.675 0.000 1.427 162 F CB -1.414 37.352 39.000 -0.389 0.000 1.079 162 F HN 0.488 nan 8.300 nan 0.000 0.536 163 G N 0.109 108.889 108.800 -0.033 0.000 2.764 163 G HA2 -0.283 3.681 3.960 0.006 0.000 0.219 163 G HA3 -0.283 3.681 3.960 0.006 0.000 0.219 163 G C 0.552 175.424 174.900 -0.046 0.000 1.259 163 G CA 1.227 46.317 45.100 -0.018 0.000 0.793 163 G HN 0.359 nan 8.290 nan 0.000 0.633 164 S N 1.993 117.646 115.700 -0.079 0.000 2.434 164 S HA 0.456 4.930 4.470 0.006 0.000 0.318 164 S C -1.737 172.812 174.600 -0.085 0.000 1.062 164 S CA -1.021 57.145 58.200 -0.056 0.000 1.116 164 S CB 2.133 65.316 63.200 -0.029 0.000 0.977 164 S HN 0.311 nan 8.310 nan 0.000 0.480 165 P HA -0.028 nan 4.420 nan 0.000 0.231 165 P C 0.009 177.370 177.300 0.102 0.000 1.168 165 P CA 0.254 63.298 63.100 -0.093 0.000 0.779 165 P CB 0.010 31.701 31.700 -0.014 0.000 0.844 166 N N 1.502 120.268 118.700 0.110 0.000 2.438 166 N HA 0.024 4.767 4.740 0.006 0.000 0.267 166 N C 0.058 175.680 175.510 0.186 0.000 1.222 166 N CA -0.141 52.991 53.050 0.136 0.000 0.930 166 N CB 0.512 39.052 38.487 0.089 0.000 1.083 166 N HN 0.066 nan 8.380 nan 0.000 0.476 167 R N 1.783 122.358 120.500 0.126 0.000 2.641 167 R HA 0.285 4.628 4.340 0.006 0.000 0.269 167 R C 0.477 176.710 176.300 -0.113 0.000 1.074 167 R CA -0.563 55.474 56.100 -0.105 0.000 1.133 167 R CB 0.501 30.642 30.300 -0.266 0.000 1.029 167 R HN 0.456 nan 8.270 nan 0.000 0.488 168 A N 2.057 124.745 122.820 -0.219 0.000 2.495 168 A HA 0.250 4.574 4.320 0.006 0.000 0.260 168 A C -0.609 176.932 177.584 -0.072 0.000 1.608 168 A CA 0.310 52.290 52.037 -0.094 0.000 0.834 168 A CB 0.068 19.002 19.000 -0.110 0.000 1.526 168 A HN 0.671 nan 8.150 nan 0.000 0.578 172 Q N 0.446 120.362 119.800 0.193 0.000 3.177 172 Q HA -0.107 4.237 4.340 0.006 0.000 0.038 172 Q C -0.502 175.493 176.000 -0.007 0.000 1.678 172 Q CA 0.648 56.495 55.803 0.074 0.000 0.268 172 Q CB 0.064 28.861 28.738 0.098 0.000 0.584 172 Q HN 0.648 nan 8.270 nan 0.000 0.322 173 V N 4.392 124.293 119.914 -0.021 0.000 3.139 173 V HA 0.033 4.157 4.120 0.006 0.000 0.307 173 V C 1.396 177.379 176.094 -0.185 0.000 1.095 173 V CA 0.994 63.249 62.300 -0.075 0.000 1.160 173 V CB 1.441 33.265 31.823 0.001 0.000 1.003 173 V HN 0.621 nan 8.190 nan 0.000 0.489 174 V N 2.577 122.345 119.914 -0.244 0.000 2.685 174 V HA 0.137 4.261 4.120 0.006 0.000 0.244 174 V C 0.716 176.615 176.094 -0.326 0.000 1.054 174 V CA 1.142 63.297 62.300 -0.241 0.000 1.076 174 V CB -0.694 31.031 31.823 -0.164 0.000 0.725 174 V HN 1.140 nan 8.190 nan 0.000 0.467 175 T N 1.585 115.770 114.554 -0.616 0.000 3.214 175 T HA -0.126 4.227 4.350 0.006 0.000 0.436 175 T C 0.537 175.117 174.700 -0.200 0.000 0.771 175 T CA 0.789 62.471 62.100 -0.698 0.000 2.303 175 T CB -0.943 67.664 68.868 -0.436 0.000 1.708 175 T HN 0.852 nan 8.240 nan 0.000 0.700 176 R N 0.025 120.405 120.500 -0.200 0.000 2.509 176 R HA 0.176 4.519 4.340 0.006 0.000 0.300 176 R C 0.844 177.253 176.300 0.181 0.000 0.985 176 R CA -0.605 55.519 56.100 0.040 0.000 1.092 176 R CB 0.153 30.460 30.300 0.012 0.000 1.237 176 R HN 0.482 nan 8.270 nan 0.000 0.546 177 W N 0.258 121.595 121.300 0.061 0.000 2.961 177 W HA 0.051 4.714 4.660 0.006 0.000 0.240 177 W C -0.081 176.169 176.519 -0.448 0.000 1.305 177 W CA 0.143 57.354 57.345 -0.223 0.000 1.465 177 W CB -0.335 28.904 29.460 -0.369 0.000 1.135 177 W HN 0.242 nan 8.180 nan 0.000 0.688 178 Y N -0.887 119.615 120.300 0.336 0.000 2.588 178 Y HA 0.292 4.845 4.550 0.006 0.000 0.247 178 Y C 1.120 177.225 175.900 0.342 0.000 1.157 178 Y CA -0.996 57.316 58.100 0.354 0.000 1.215 178 Y CB -0.248 38.361 38.460 0.249 0.000 1.245 178 Y HN -0.428 nan 8.280 nan 0.000 0.534 179 R N 1.849 122.519 120.500 0.283 0.000 2.401 179 R HA 0.417 4.761 4.340 0.006 0.000 0.299 179 R C 0.476 176.667 176.300 -0.181 0.000 1.064 179 R CA -0.035 56.106 56.100 0.068 0.000 1.000 179 R CB 0.691 30.984 30.300 -0.011 0.000 0.973 179 R HN 0.258 nan 8.270 nan 0.000 0.438 180 A N 6.155 128.698 122.820 -0.462 0.000 2.507 180 A HA 0.116 4.439 4.320 0.006 0.000 0.235 180 A C -1.033 176.102 177.584 -0.748 0.000 1.070 180 A CA -0.920 50.393 52.037 -1.207 0.000 0.768 180 A CB -0.055 18.579 19.000 -0.611 0.000 1.011 180 A HN 0.498 nan 8.150 nan 0.000 0.502 181 P HA -0.227 nan 4.420 nan 0.000 0.216 181 P C 1.116 178.552 177.300 0.227 0.000 1.150 181 P CA 1.671 64.648 63.100 -0.205 0.000 0.837 181 P CB -0.037 31.706 31.700 0.071 0.000 0.786 182 E N 0.910 121.251 120.200 0.235 0.000 2.160 182 E HA -0.158 4.196 4.350 0.006 0.000 0.195 182 E C 2.088 178.824 176.600 0.228 0.000 0.991 182 E CA 1.134 57.797 56.400 0.439 0.000 0.810 182 E CB -1.246 28.674 29.700 0.367 0.000 0.742 182 E HN 0.310 nan 8.360 nan 0.000 0.466 183 L N 0.265 121.507 121.223 0.031 0.000 2.240 183 L HA 0.016 4.359 4.340 0.006 0.000 0.211 183 L C 2.694 179.555 176.870 -0.015 0.000 1.106 183 L CA 0.377 55.195 54.840 -0.035 0.000 0.793 183 L CB -0.291 41.665 42.059 -0.172 0.000 0.927 183 L HN 0.066 nan 8.230 nan 0.000 0.446 184 L N -1.220 119.974 121.223 -0.047 0.000 2.095 184 L HA -0.093 4.250 4.340 0.006 0.000 0.204 184 L C 2.022 178.852 176.870 -0.067 0.000 1.080 184 L CA 1.119 55.891 54.840 -0.113 0.000 0.759 184 L CB -0.378 41.533 42.059 -0.247 0.000 0.914 184 L HN 0.129 nan 8.230 nan 0.000 0.439 185 F N 0.708 120.722 119.950 0.107 0.000 2.773 185 F HA 0.035 4.565 4.527 0.006 0.000 0.299 185 F C 1.582 177.443 175.800 0.102 0.000 1.204 185 F CA 0.404 58.484 58.000 0.133 0.000 1.454 185 F CB -0.390 38.717 39.000 0.179 0.000 1.117 185 F HN 0.274 nan 8.300 nan 0.000 0.590 186 G N 0.997 109.927 108.800 0.217 0.000 2.246 186 G HA2 -0.199 3.765 3.960 0.006 0.000 0.273 186 G HA3 -0.199 3.765 3.960 0.006 0.000 0.273 186 G C 0.249 175.244 174.900 0.158 0.000 1.055 186 G CA -0.147 45.042 45.100 0.148 0.000 0.851 186 G HN 0.650 nan 8.290 nan 0.000 0.500 187 A N 0.017 122.950 122.820 0.189 0.000 2.548 187 A HA 0.500 4.824 4.320 0.006 0.000 0.247 187 A C 1.438 179.148 177.584 0.210 0.000 1.067 187 A CA 0.397 52.553 52.037 0.198 0.000 0.757 187 A CB 0.194 19.342 19.000 0.246 0.000 0.996 187 A HN 0.509 nan 8.150 nan 0.000 0.504 188 R N 1.891 122.490 120.500 0.164 0.000 2.334 188 R HA 0.091 4.435 4.340 0.006 0.000 0.220 188 R C -0.093 176.283 176.300 0.128 0.000 0.917 188 R CA 0.370 56.565 56.100 0.159 0.000 1.073 188 R CB -0.578 29.780 30.300 0.097 0.000 1.056 188 R HN 0.902 nan 8.270 nan 0.000 0.506 189 M N -0.580 119.106 119.600 0.143 0.000 2.204 189 M HA 0.486 4.970 4.480 0.006 0.000 0.293 189 M C -1.412 174.965 176.300 0.128 0.000 0.994 189 M CA -1.174 54.142 55.300 0.028 0.000 0.925 189 M CB 2.049 34.654 32.600 0.010 0.000 1.577 189 M HN -0.041 nan 8.290 nan 0.000 0.439 190 Y N 0.744 121.064 120.300 0.032 0.000 2.677 190 Y HA 1.047 5.600 4.550 0.006 0.000 0.334 190 Y C -0.315 175.585 175.900 -0.000 0.000 1.154 190 Y CA -0.641 57.475 58.100 0.026 0.000 1.070 190 Y CB 1.149 39.624 38.460 0.026 0.000 1.294 190 Y HN 0.892 nan 8.280 nan 0.000 0.475 191 G N -0.115 108.783 108.800 0.164 0.000 3.003 191 G HA2 0.390 4.354 3.960 0.006 0.000 0.243 191 G HA3 0.390 4.354 3.960 0.006 0.000 0.243 191 G C 0.179 175.074 174.900 -0.008 0.000 1.176 191 G CA -0.246 44.871 45.100 0.029 0.000 0.812 191 G HN 0.893 nan 8.290 nan 0.000 0.584 192 V N 1.019 120.820 119.914 -0.189 0.000 2.250 192 V HA -0.119 4.004 4.120 0.006 0.000 0.250 192 V C 3.122 179.142 176.094 -0.124 0.000 1.060 192 V CA 2.675 64.743 62.300 -0.386 0.000 1.030 192 V CB -1.689 29.833 31.823 -0.502 0.000 0.643 192 V HN 0.984 nan 8.190 nan 0.000 0.445 193 G N -0.221 108.546 108.800 -0.055 0.000 2.562 193 G HA2 -0.253 3.711 3.960 0.006 0.000 0.223 193 G HA3 -0.253 3.711 3.960 0.006 0.000 0.223 193 G C 1.565 176.512 174.900 0.079 0.000 1.102 193 G CA 1.384 46.492 45.100 0.014 0.000 0.742 193 G HN 0.441 nan 8.290 nan 0.000 0.587 194 V N 0.785 120.749 119.914 0.084 0.000 2.358 194 V HA -0.129 3.995 4.120 0.006 0.000 0.246 194 V C 2.550 178.735 176.094 0.152 0.000 1.047 194 V CA 2.225 64.581 62.300 0.092 0.000 1.035 194 V CB -0.271 31.587 31.823 0.058 0.000 0.658 194 V HN 0.288 nan 8.190 nan 0.000 0.452 195 D N -0.982 119.514 120.400 0.160 0.000 2.183 195 D HA -0.116 4.527 4.640 0.006 0.000 0.203 195 D C 1.980 178.365 176.300 0.142 0.000 0.969 195 D CA 1.073 55.184 54.000 0.185 0.000 0.842 195 D CB -0.091 40.891 40.800 0.303 0.000 0.957 195 D HN 0.274 nan 8.370 nan 0.000 0.484 196 M N -0.360 119.311 119.600 0.119 0.000 2.254 196 M HA -0.044 4.440 4.480 0.006 0.000 0.265 196 M C 1.746 178.034 176.300 -0.020 0.000 1.066 196 M CA 0.777 56.100 55.300 0.037 0.000 1.123 196 M CB -0.242 32.364 32.600 0.010 0.000 1.388 196 M HN 0.186 nan 8.290 nan 0.000 0.425 197 W N 0.445 121.676 121.300 -0.116 0.000 2.355 197 W HA -0.169 4.495 4.660 0.006 0.000 0.309 197 W C 1.989 178.465 176.519 -0.072 0.000 1.206 197 W CA 2.053 59.309 57.345 -0.148 0.000 1.284 197 W CB -0.590 28.842 29.460 -0.048 0.000 1.145 197 W HN 0.270 nan 8.180 nan 0.000 0.502 198 A N 0.579 123.574 122.820 0.293 0.000 1.883 198 A HA -0.203 4.121 4.320 0.006 0.000 0.217 198 A C 2.150 179.794 177.584 0.100 0.000 1.186 198 A CA 2.443 54.653 52.037 0.288 0.000 0.624 198 A CB -1.282 17.869 19.000 0.251 0.000 0.822 198 A HN 0.107 nan 8.150 nan 0.000 0.444 199 V N 0.040 119.948 119.914 -0.010 0.000 2.370 199 V HA -0.276 3.847 4.120 0.006 0.000 0.252 199 V C 2.763 178.742 176.094 -0.192 0.000 1.068 199 V CA 2.144 64.397 62.300 -0.079 0.000 1.061 199 V CB -1.398 30.377 31.823 -0.079 0.000 0.656 199 V HN 0.662 nan 8.190 nan 0.000 0.455 200 G N -1.787 106.747 108.800 -0.443 0.000 2.422 200 G HA2 -0.276 3.688 3.960 0.006 0.000 0.218 200 G HA3 -0.276 3.688 3.960 0.006 0.000 0.218 200 G C 1.674 176.385 174.900 -0.315 0.000 1.146 200 G CA 1.259 45.847 45.100 -0.852 0.000 0.769 200 G HN 0.558 nan 8.290 nan 0.000 0.547 201 C N 0.039 119.294 119.300 -0.076 0.000 2.446 201 C HA 0.217 4.681 4.460 0.006 0.000 0.279 201 C C 2.781 177.930 174.990 0.265 0.000 1.366 201 C CA 0.066 59.243 59.018 0.264 0.000 1.763 201 C CB -0.789 27.138 27.740 0.312 0.000 1.929 201 C HN 0.464 nan 8.230 nan 0.000 0.509 202 I N 0.108 120.789 120.570 0.185 0.000 2.235 202 I HA -0.140 4.033 4.170 0.006 0.000 0.241 202 I C 2.447 178.585 176.117 0.035 0.000 1.085 202 I CA 0.964 62.352 61.300 0.147 0.000 1.378 202 I CB -0.557 37.473 38.000 0.051 0.000 1.076 202 I HN 0.213 nan 8.210 nan 0.000 0.415 203 L N 1.534 122.728 121.223 -0.048 0.000 2.051 203 L HA -0.254 4.089 4.340 0.006 0.000 0.214 203 L C 2.550 179.289 176.870 -0.218 0.000 1.076 203 L CA 2.259 57.019 54.840 -0.133 0.000 0.758 203 L CB -0.768 41.163 42.059 -0.213 0.000 0.890 203 L HN 0.231 nan 8.230 nan 0.000 0.433 204 A N -0.905 121.780 122.820 -0.224 0.000 1.851 204 A HA -0.262 4.061 4.320 0.006 0.000 0.216 204 A C 2.226 179.757 177.584 -0.087 0.000 1.195 204 A CA 1.941 53.788 52.037 -0.317 0.000 0.622 204 A CB -0.837 17.883 19.000 -0.467 0.000 0.831 204 A HN 0.604 nan 8.150 nan 0.000 0.444 205 E N -0.798 119.428 120.200 0.043 0.000 2.049 205 E HA -0.232 4.122 4.350 0.006 0.000 0.198 205 E C 1.986 178.612 176.600 0.043 0.000 1.007 205 E CA 1.409 57.861 56.400 0.087 0.000 0.809 205 E CB -0.326 29.472 29.700 0.163 0.000 0.749 205 E HN 0.385 nan 8.360 nan 0.000 0.450 206 L N 0.539 121.774 121.223 0.020 0.000 1.978 206 L HA -0.248 4.095 4.340 0.006 0.000 0.218 206 L C 2.468 179.348 176.870 0.017 0.000 1.075 206 L CA 1.634 56.489 54.840 0.024 0.000 0.767 206 L CB -1.036 41.043 42.059 0.033 0.000 0.890 206 L HN 0.176 nan 8.230 nan 0.000 0.434 207 L N -2.021 119.179 121.223 -0.039 0.000 2.156 207 L HA -0.159 4.185 4.340 0.006 0.000 0.208 207 L C 2.267 179.162 176.870 0.042 0.000 1.095 207 L CA 0.635 55.458 54.840 -0.030 0.000 0.770 207 L CB -0.265 41.703 42.059 -0.151 0.000 0.914 207 L HN 0.226 nan 8.230 nan 0.000 0.439 208 L N -1.400 119.854 121.223 0.053 0.000 2.463 208 L HA 0.101 4.445 4.340 0.006 0.000 0.219 208 L C 1.134 178.030 176.870 0.043 0.000 1.088 208 L CA 0.094 54.973 54.840 0.065 0.000 0.849 208 L CB 0.038 42.143 42.059 0.076 0.000 1.012 208 L HN 0.291 nan 8.230 nan 0.000 0.468 209 R N -0.694 119.832 120.500 0.043 0.000 4.010 209 R HA -0.174 4.170 4.340 0.006 0.000 0.409 209 R C 0.136 176.458 176.300 0.036 0.000 1.120 209 R CA 1.171 57.296 56.100 0.041 0.000 1.244 209 R CB -2.536 27.786 30.300 0.037 0.000 1.799 209 R HN 0.385 nan 8.270 nan 0.000 0.559 210 V N -2.673 117.259 119.914 0.029 0.000 2.881 210 V HA 0.638 4.762 4.120 0.006 0.000 0.316 210 V C -2.280 173.816 176.094 0.005 0.000 1.070 210 V CA -2.801 59.501 62.300 0.004 0.000 0.976 210 V CB 1.905 33.711 31.823 -0.029 0.000 1.038 210 V HN -0.246 nan 8.190 nan 0.000 0.446 211 P HA -0.029 nan 4.420 nan 0.000 0.261 211 P C 0.077 177.309 177.300 -0.113 0.000 1.173 211 P CA 0.385 63.396 63.100 -0.149 0.000 0.760 211 P CB 0.116 31.455 31.700 -0.602 0.000 0.783 212 F N 5.006 124.833 119.950 -0.206 0.000 2.098 212 F HA 0.025 4.556 4.527 0.006 0.000 0.294 212 F C 0.827 176.468 175.800 -0.266 0.000 1.107 212 F CA 1.508 59.406 58.000 -0.170 0.000 1.234 212 F CB -0.217 38.743 39.000 -0.067 0.000 1.002 212 F HN 0.134 nan 8.300 nan 0.000 0.472 213 L N 2.768 123.743 121.223 -0.414 0.000 2.556 213 L HA 0.303 4.647 4.340 0.006 0.000 0.243 213 L C -2.312 174.209 176.870 -0.583 0.000 1.331 213 L CA -1.539 52.983 54.840 -0.530 0.000 0.927 213 L CB 0.895 42.650 42.059 -0.507 0.000 1.219 213 L HN -0.111 nan 8.230 nan 0.000 0.490 214 P HA 0.076 nan 4.420 nan 0.000 0.226 214 P C 0.601 177.655 177.300 -0.409 0.000 1.783 214 P CA 0.145 62.443 63.100 -1.337 0.000 0.980 214 P CB 0.273 31.317 31.700 -1.094 0.000 1.967 215 G N 1.359 110.133 108.800 -0.043 0.000 2.527 215 G HA2 0.040 4.004 3.960 0.006 0.000 0.248 215 G HA3 0.040 4.004 3.960 0.006 0.000 0.248 215 G C 0.585 175.630 174.900 0.241 0.000 1.231 215 G CA -0.396 44.763 45.100 0.097 0.000 0.838 215 G HN 0.190 nan 8.290 nan 0.000 0.570 216 D N -0.814 119.664 120.400 0.129 0.000 2.355 216 D HA 0.049 4.693 4.640 0.006 0.000 0.218 216 D C 1.174 177.525 176.300 0.085 0.000 1.004 216 D CA 1.271 55.342 54.000 0.118 0.000 0.880 216 D CB 0.318 41.160 40.800 0.071 0.000 0.911 216 D HN 0.485 nan 8.370 nan 0.000 0.528 217 S N -0.717 115.028 115.700 0.074 0.000 2.622 217 S HA 0.066 4.539 4.470 0.006 0.000 0.275 217 S C -0.030 174.587 174.600 0.029 0.000 1.112 217 S CA -0.802 57.423 58.200 0.042 0.000 0.837 217 S CB 1.521 64.741 63.200 0.033 0.000 1.082 217 S HN -0.296 nan 8.310 nan 0.000 0.456 218 D N 0.839 121.244 120.400 0.008 0.000 2.116 218 D HA -0.110 4.534 4.640 0.006 0.000 0.193 218 D C 1.846 178.123 176.300 -0.039 0.000 0.998 218 D CA 1.529 55.514 54.000 -0.026 0.000 0.836 218 D CB -0.323 40.456 40.800 -0.036 0.000 0.951 218 D HN 0.365 nan 8.370 nan 0.000 0.449 219 L N 1.066 122.288 121.223 -0.002 0.000 2.017 219 L HA -0.184 4.160 4.340 0.006 0.000 0.208 219 L C 1.972 178.891 176.870 0.081 0.000 1.073 219 L CA 1.705 56.573 54.840 0.046 0.000 0.745 219 L CB -0.621 41.461 42.059 0.038 0.000 0.894 219 L HN -0.088 nan 8.230 nan 0.000 0.432 220 D N -1.655 118.772 120.400 0.045 0.000 2.123 220 D HA -0.274 4.369 4.640 0.006 0.000 0.196 220 D C 2.168 178.455 176.300 -0.022 0.000 0.992 220 D CA 1.263 55.281 54.000 0.030 0.000 0.833 220 D CB 0.065 40.880 40.800 0.026 0.000 0.954 220 D HN 0.328 nan 8.370 nan 0.000 0.455 221 Q N -0.081 119.700 119.800 -0.032 0.000 2.050 221 Q HA -0.074 4.270 4.340 0.006 0.000 0.202 221 Q C 2.232 178.104 176.000 -0.214 0.000 0.980 221 Q CA 1.322 57.075 55.803 -0.083 0.000 0.840 221 Q CB -0.432 28.291 28.738 -0.024 0.000 0.898 221 Q HN 0.409 nan 8.270 nan 0.000 0.424 222 L N -0.216 120.855 121.223 -0.252 0.000 2.079 222 L HA -0.242 4.102 4.340 0.006 0.000 0.210 222 L C 2.319 178.857 176.870 -0.553 0.000 1.081 222 L CA 1.715 56.240 54.840 -0.524 0.000 0.752 222 L CB -0.817 40.958 42.059 -0.474 0.000 0.896 222 L HN 0.340 nan 8.230 nan 0.000 0.433 223 T N -0.554 113.932 114.554 -0.114 0.000 2.652 223 T HA -0.218 4.136 4.350 0.006 0.000 0.267 223 T C 1.955 176.474 174.700 -0.302 0.000 1.039 223 T CA 1.486 63.566 62.100 -0.034 0.000 1.153 223 T CB -0.231 68.707 68.868 0.117 0.000 0.863 223 T HN 0.339 nan 8.240 nan 0.000 0.428 224 R N 0.541 120.871 120.500 -0.285 0.000 2.105 224 R HA 0.024 4.367 4.340 0.006 0.000 0.239 224 R C 2.490 178.540 176.300 -0.417 0.000 1.135 224 R CA 1.168 57.061 56.100 -0.344 0.000 0.967 224 R CB -0.654 29.458 30.300 -0.313 0.000 0.861 224 R HN 0.403 nan 8.270 nan 0.000 0.442 225 I N 0.247 120.558 120.570 -0.433 0.000 2.118 225 I HA -0.306 3.867 4.170 0.006 0.000 0.241 225 I C 1.854 177.795 176.117 -0.293 0.000 1.070 225 I CA 1.570 62.640 61.300 -0.383 0.000 1.327 225 I CB -0.303 37.430 38.000 -0.444 0.000 1.034 225 I HN 0.044 nan 8.210 nan 0.000 0.405 226 F N 1.143 120.968 119.950 -0.208 0.000 2.234 226 F HA -0.125 4.405 4.527 0.005 0.000 0.296 226 F C 2.608 178.215 175.800 -0.321 0.000 1.089 226 F CA 1.120 59.007 58.000 -0.189 0.000 1.343 226 F CB -0.906 37.932 39.000 -0.270 0.000 1.040 226 F HN 0.233 nan 8.300 nan 0.000 0.498 227 E N -0.923 118.934 120.200 -0.572 0.000 2.274 227 E HA -0.100 4.253 4.350 0.006 0.000 0.194 227 E C 1.576 178.029 176.600 -0.245 0.000 0.996 227 E CA 1.586 57.568 56.400 -0.697 0.000 0.840 227 E CB -0.754 28.332 29.700 -1.024 0.000 0.772 227 E HN 0.256 nan 8.360 nan 0.000 0.491 228 T N 1.812 116.220 114.554 -0.242 0.000 2.706 228 T HA 0.044 4.398 4.350 0.006 0.000 0.255 228 T C 1.828 176.484 174.700 -0.073 0.000 1.048 228 T CA 0.804 62.787 62.100 -0.195 0.000 1.153 228 T CB -0.089 68.560 68.868 -0.365 0.000 0.865 228 T HN 0.105 nan 8.240 nan 0.000 0.414 229 L N 0.473 121.699 121.223 0.004 0.000 2.509 229 L HA 0.305 4.649 4.340 0.006 0.000 0.222 229 L C 1.235 178.304 176.870 0.332 0.000 1.123 229 L CA -0.015 54.904 54.840 0.131 0.000 0.856 229 L CB -0.733 41.400 42.059 0.122 0.000 0.985 229 L HN 0.525 nan 8.230 nan 0.000 0.456 230 G N 0.092 109.091 108.800 0.332 0.000 2.675 230 G HA2 -0.180 3.784 3.960 0.006 0.000 0.686 230 G HA3 -0.180 3.784 3.960 0.006 0.000 0.686 230 G C -0.338 174.804 174.900 0.404 0.000 1.215 230 G CA -0.896 44.415 45.100 0.352 0.000 0.777 230 G HN -0.070 nan 8.290 nan 0.000 0.638 231 T N 3.943 118.643 114.554 0.243 0.000 2.851 231 T HA 0.524 4.878 4.350 0.006 0.000 0.298 231 T C -1.953 172.670 174.700 -0.129 0.000 0.977 231 T CA -0.219 61.831 62.100 -0.084 0.000 1.126 231 T CB 1.235 70.047 68.868 -0.093 0.000 0.916 231 T HN 0.520 nan 8.240 nan 0.000 0.529 232 P HA 0.209 nan 4.420 nan 0.000 0.276 232 P C 0.418 177.681 177.300 -0.062 0.000 1.235 232 P CA -0.495 62.484 63.100 -0.200 0.000 0.772 232 P CB 0.255 31.717 31.700 -0.396 0.000 0.871 233 T N -0.671 113.908 114.554 0.041 0.000 2.732 233 T HA 0.094 4.447 4.350 0.006 0.000 0.287 233 T C 1.187 175.904 174.700 0.029 0.000 0.993 233 T CA -0.113 62.002 62.100 0.024 0.000 0.966 233 T CB 0.567 69.465 68.868 0.051 0.000 1.047 233 T HN 0.240 nan 8.240 nan 0.000 0.527 234 E N -0.225 119.973 120.200 -0.004 0.000 2.152 234 E HA -0.108 4.246 4.350 0.006 0.000 0.192 234 E C 2.021 178.651 176.600 0.051 0.000 0.983 234 E CA 1.020 57.414 56.400 -0.011 0.000 0.818 234 E CB -0.399 29.266 29.700 -0.059 0.000 0.758 234 E HN 0.745 nan 8.360 nan 0.000 0.467 235 E N 0.536 120.770 120.200 0.057 0.000 2.038 235 E HA -0.272 4.081 4.350 0.006 0.000 0.195 235 E C 1.843 178.519 176.600 0.126 0.000 1.000 235 E CA 1.582 58.029 56.400 0.078 0.000 0.803 235 E CB -0.035 29.704 29.700 0.066 0.000 0.750 235 E HN 0.436 nan 8.360 nan 0.000 0.448 236 Q N -0.919 118.980 119.800 0.165 0.000 1.942 236 Q HA -0.135 4.209 4.340 0.006 0.000 0.203 236 Q C 0.477 176.667 176.000 0.317 0.000 0.987 236 Q CA 1.203 57.151 55.803 0.242 0.000 0.844 236 Q CB -0.219 28.706 28.738 0.313 0.000 0.911 236 Q HN 0.244 nan 8.270 nan 0.000 0.423 237 W N 2.965 124.336 121.300 0.119 0.000 2.291 237 W HA 0.330 4.994 4.660 0.007 0.000 0.312 237 W C -2.676 173.850 176.519 0.013 0.000 1.061 237 W CA -3.077 54.325 57.345 0.095 0.000 1.296 237 W CB 0.765 30.277 29.460 0.087 0.000 1.223 237 W HN 0.041 nan 8.180 nan 0.000 0.421 238 P HA 0.188 nan 4.420 nan 0.000 0.290 238 P C -0.290 177.018 177.300 0.013 0.000 1.275 238 P CA 0.024 63.189 63.100 0.108 0.000 0.841 238 P CB 2.025 33.789 31.700 0.107 0.000 1.042 239 D N 0.236 120.542 120.400 -0.156 0.000 2.876 239 D HA -0.200 4.444 4.640 0.006 0.000 0.196 239 D C 1.046 177.043 176.300 -0.505 0.000 1.014 239 D CA 1.414 55.281 54.000 -0.222 0.000 1.012 239 D CB -1.746 39.017 40.800 -0.062 0.000 1.080 239 D HN 0.412 nan 8.370 nan 0.000 0.438 240 M N -0.354 118.744 119.600 -0.836 0.000 2.255 240 M HA -0.175 4.309 4.480 0.006 0.000 0.259 240 M C 1.649 177.215 176.300 -1.224 0.000 1.071 240 M CA 2.406 56.846 55.300 -1.433 0.000 1.074 240 M CB -0.245 31.601 32.600 -1.256 0.000 1.384 240 M HN 0.383 nan 8.290 nan 0.000 0.415 241 C N -0.254 118.427 119.300 -1.030 0.000 2.512 241 C HA 0.168 4.632 4.460 0.006 0.000 0.276 241 C C 2.636 177.149 174.990 -0.795 0.000 1.368 241 C CA 0.605 58.813 59.018 -1.350 0.000 1.755 241 C CB -1.082 26.127 27.740 -0.884 0.000 2.008 241 C HN 0.744 nan 8.230 nan 0.000 0.511 242 S N 0.214 115.620 115.700 -0.490 0.000 2.593 242 S HA 0.150 4.624 4.470 0.006 0.000 0.217 242 S C 0.378 174.866 174.600 -0.187 0.000 0.966 242 S CA -0.071 57.973 58.200 -0.261 0.000 0.914 242 S CB -0.393 62.691 63.200 -0.195 0.000 0.776 242 S HN 0.335 nan 8.310 nan 0.000 0.523 243 L N 3.548 124.611 121.223 -0.267 0.000 2.640 243 L HA 0.153 4.496 4.340 0.006 0.000 0.280 243 L C -1.394 175.477 176.870 0.001 0.000 1.229 243 L CA -1.422 53.341 54.840 -0.129 0.000 0.919 243 L CB -0.005 41.908 42.059 -0.244 0.000 1.168 243 L HN 0.014 nan 8.230 nan 0.000 0.496 244 P HA -0.172 nan 4.420 nan 0.000 0.215 244 P C 0.413 177.795 177.300 0.136 0.000 1.163 244 P CA 1.545 64.696 63.100 0.085 0.000 0.894 244 P CB 0.213 31.968 31.700 0.090 0.000 0.791 245 D N -2.804 117.726 120.400 0.218 0.000 2.358 245 D HA 0.007 4.650 4.640 0.006 0.000 0.224 245 D C 0.283 176.850 176.300 0.445 0.000 1.123 245 D CA -0.266 53.894 54.000 0.267 0.000 0.833 245 D CB -0.637 40.306 40.800 0.239 0.000 0.946 245 D HN 0.229 nan 8.370 nan 0.000 0.505 246 Y N 1.778 122.191 120.300 0.188 0.000 2.620 246 Y HA 0.137 4.691 4.550 0.006 0.000 0.330 246 Y C -0.272 175.693 175.900 0.108 0.000 1.186 246 Y CA 0.221 58.281 58.100 -0.068 0.000 1.467 246 Y CB 0.556 38.693 38.460 -0.538 0.000 1.262 246 Y HN -0.201 nan 8.280 nan 0.000 0.550 247 V N 6.203 125.804 119.914 -0.522 0.000 3.049 247 V HA 0.391 4.515 4.120 0.006 0.000 0.309 247 V C -0.541 175.129 176.094 -0.707 0.000 1.148 247 V CA -0.567 61.445 62.300 -0.479 0.000 0.990 247 V CB 2.495 34.219 31.823 -0.164 0.000 1.039 247 V HN 0.889 nan 8.190 nan 0.000 0.430 248 T N 5.525 119.777 114.554 -0.504 0.000 2.907 248 T HA 0.533 4.887 4.350 0.006 0.000 0.298 248 T C -0.914 173.599 174.700 -0.312 0.000 1.017 248 T CA 0.537 62.453 62.100 -0.305 0.000 1.118 248 T CB 0.102 68.898 68.868 -0.120 0.000 0.948 248 T HN 0.405 nan 8.240 nan 0.000 0.531 249 F N 2.006 121.893 119.950 -0.105 0.000 2.508 249 F HA 0.446 4.977 4.527 0.007 0.000 0.325 249 F C 0.451 176.196 175.800 -0.092 0.000 1.090 249 F CA -1.262 56.726 58.000 -0.019 0.000 0.945 249 F CB 1.569 40.592 39.000 0.040 0.000 1.156 249 F HN 0.397 nan 8.300 nan 0.000 0.463 250 K N 1.270 121.677 120.400 0.012 0.000 2.586 250 K HA -0.036 4.287 4.320 0.006 0.000 0.280 250 K C 0.223 176.595 176.600 -0.380 0.000 0.972 250 K CA 0.313 56.422 56.287 -0.297 0.000 1.040 250 K CB 0.403 32.549 32.500 -0.591 0.000 0.870 250 K HN 0.576 nan 8.250 nan 0.000 0.497 251 S N 5.505 121.012 115.700 -0.321 0.000 2.955 251 S HA 0.249 4.723 4.470 0.006 0.000 0.294 251 S C -0.644 173.855 174.600 -0.168 0.000 1.198 251 S CA -0.917 57.182 58.200 -0.169 0.000 1.008 251 S CB -0.616 62.529 63.200 -0.091 0.000 1.279 251 S HN 0.430 nan 8.310 nan 0.000 0.508 252 F N 4.350 124.326 119.950 0.043 0.000 2.459 252 F HA 0.338 4.869 4.527 0.006 0.000 0.346 252 F C -0.938 174.893 175.800 0.052 0.000 1.128 252 F CA -1.827 56.207 58.000 0.057 0.000 1.268 252 F CB 0.627 39.682 39.000 0.093 0.000 1.161 252 F HN 0.371 nan 8.300 nan 0.000 0.583 253 P HA 0.161 nan 4.420 nan 0.000 0.239 253 P C 0.320 177.704 177.300 0.140 0.000 1.188 253 P CA 0.757 63.937 63.100 0.134 0.000 0.794 253 P CB 0.290 32.037 31.700 0.077 0.000 0.937 254 G N 0.690 109.588 108.800 0.162 0.000 2.856 254 G HA2 -0.210 3.754 3.960 0.006 0.000 0.674 254 G HA3 -0.210 3.754 3.960 0.006 0.000 0.674 254 G C -0.696 174.214 174.900 0.016 0.000 1.519 254 G CA -0.592 44.567 45.100 0.098 0.000 0.940 254 G HN 0.211 nan 8.290 nan 0.000 0.564 255 I N 2.326 122.875 120.570 -0.036 0.000 2.385 255 I HA 0.364 4.537 4.170 0.006 0.000 0.294 255 I C -1.831 174.226 176.117 -0.100 0.000 0.988 255 I CA -2.182 59.057 61.300 -0.101 0.000 1.265 255 I CB 2.063 39.988 38.000 -0.125 0.000 1.388 255 I HN 0.262 nan 8.210 nan 0.000 0.480 256 P HA 0.141 nan 4.420 nan 0.000 0.271 256 P C 0.775 177.968 177.300 -0.178 0.000 1.220 256 P CA -0.228 62.784 63.100 -0.147 0.000 0.768 256 P CB 0.590 32.122 31.700 -0.280 0.000 0.848 257 L N 2.450 123.650 121.223 -0.040 0.000 2.089 257 L HA -0.282 4.062 4.340 0.006 0.000 0.213 257 L C 2.520 179.405 176.870 0.026 0.000 1.079 257 L CA 1.703 56.563 54.840 0.033 0.000 0.758 257 L CB -1.129 41.036 42.059 0.178 0.000 0.891 257 L HN 0.663 nan 8.230 nan 0.000 0.433 258 H N -1.651 117.462 119.070 0.071 0.000 2.491 258 H HA -0.167 4.393 4.556 0.006 0.000 0.290 258 H C 1.680 176.972 175.328 -0.060 0.000 1.050 258 H CA 1.638 57.697 56.048 0.019 0.000 1.309 258 H CB -0.460 29.297 29.762 -0.010 0.000 1.392 258 H HN 0.483 nan 8.280 nan 0.000 0.554 259 H N 0.305 119.152 119.070 -0.372 0.000 2.512 259 H HA 0.162 4.722 4.556 0.006 0.000 0.279 259 H C 2.181 177.356 175.328 -0.255 0.000 0.999 259 H CA 1.052 56.953 56.048 -0.245 0.000 1.283 259 H CB 0.327 29.923 29.762 -0.276 0.000 1.421 259 H HN 0.315 nan 8.280 nan 0.000 0.554 260 I N -0.956 119.441 120.570 -0.289 0.000 2.400 260 I HA -0.091 4.083 4.170 0.006 0.000 0.248 260 I C -0.124 175.548 176.117 -0.742 0.000 1.109 260 I CA 0.777 61.705 61.300 -0.620 0.000 1.425 260 I CB 0.248 37.620 38.000 -1.045 0.000 1.094 260 I HN 0.035 nan 8.210 nan 0.000 0.425 261 F N 0.988 120.885 119.950 -0.088 0.000 2.371 261 F HA 0.225 4.756 4.527 0.007 0.000 0.343 261 F C 1.662 177.427 175.800 -0.058 0.000 1.150 261 F CA -0.606 57.335 58.000 -0.098 0.000 1.220 261 F CB 0.667 39.584 39.000 -0.138 0.000 1.475 261 F HN -0.098 nan 8.300 nan 0.000 0.521 262 S N 1.838 117.572 115.700 0.057 0.000 2.359 262 S HA -0.284 4.189 4.470 0.006 0.000 0.224 262 S C 2.347 176.969 174.600 0.036 0.000 1.035 262 S CA 1.315 59.529 58.200 0.023 0.000 1.018 262 S CB -0.371 62.824 63.200 -0.008 0.000 0.876 262 S HN 0.560 nan 8.310 nan 0.000 0.448 263 A N 2.468 125.316 122.820 0.047 0.000 1.986 263 A HA 0.333 4.656 4.320 0.006 0.000 0.220 263 A C 1.477 179.071 177.584 0.016 0.000 1.171 263 A CA 1.267 53.319 52.037 0.025 0.000 0.640 263 A CB -1.532 17.482 19.000 0.024 0.000 0.811 263 A HN 1.130 nan 8.150 nan 0.000 0.451 264 A N -0.144 122.697 122.820 0.036 0.000 2.477 264 A HA 0.506 4.830 4.320 0.006 0.000 0.246 264 A C 0.859 178.442 177.584 -0.002 0.000 1.078 264 A CA 0.142 52.175 52.037 -0.006 0.000 0.770 264 A CB -0.219 18.774 19.000 -0.012 0.000 1.011 264 A HN 0.866 nan 8.150 nan 0.000 0.494 265 G N 0.229 109.019 108.800 -0.016 0.000 2.528 265 G HA2 0.357 4.321 3.960 0.006 0.000 0.289 265 G HA3 0.357 4.321 3.960 0.006 0.000 0.289 265 G C 0.361 175.252 174.900 -0.016 0.000 1.192 265 G CA -0.133 44.962 45.100 -0.009 0.000 0.921 265 G HN 0.674 nan 8.290 nan 0.000 0.512 266 D N -0.133 120.261 120.400 -0.011 0.000 2.117 266 D HA -0.143 4.501 4.640 0.006 0.000 0.197 266 D C 2.249 178.543 176.300 -0.011 0.000 0.987 266 D CA 1.522 55.516 54.000 -0.009 0.000 0.829 266 D CB 0.013 40.806 40.800 -0.011 0.000 0.961 266 D HN 0.539 nan 8.370 nan 0.000 0.460 267 D N 0.517 120.919 120.400 0.004 0.000 2.149 267 D HA -0.184 4.460 4.640 0.006 0.000 0.198 267 D C 2.255 178.535 176.300 -0.034 0.000 0.990 267 D CA 0.614 54.628 54.000 0.024 0.000 0.839 267 D CB -0.815 40.028 40.800 0.072 0.000 0.948 267 D HN 0.281 nan 8.370 nan 0.000 0.460 268 L N -0.461 120.693 121.223 -0.116 0.000 2.068 268 L HA 0.012 4.356 4.340 0.006 0.000 0.204 268 L C 2.175 178.853 176.870 -0.319 0.000 1.076 268 L CA 0.944 55.509 54.840 -0.458 0.000 0.753 268 L CB -0.690 41.065 42.059 -0.508 0.000 0.910 268 L HN -0.055 nan 8.230 nan 0.000 0.439 269 L N 0.208 121.332 121.223 -0.165 0.000 2.089 269 L HA -0.289 4.054 4.340 0.006 0.000 0.213 269 L C 2.216 179.052 176.870 -0.057 0.000 1.079 269 L CA 1.760 56.556 54.840 -0.074 0.000 0.758 269 L CB -1.461 40.604 42.059 0.011 0.000 0.891 269 L HN 0.406 nan 8.230 nan 0.000 0.433 270 D N -1.439 118.925 120.400 -0.059 0.000 2.183 270 D HA -0.131 4.513 4.640 0.006 0.000 0.203 270 D C 2.235 178.505 176.300 -0.051 0.000 0.969 270 D CA 0.714 54.697 54.000 -0.030 0.000 0.842 270 D CB 0.128 40.923 40.800 -0.007 0.000 0.957 270 D HN 0.266 nan 8.370 nan 0.000 0.484 271 L N 0.491 121.645 121.223 -0.116 0.000 2.044 271 L HA -0.018 4.325 4.340 0.006 0.000 0.205 271 L C 2.165 178.941 176.870 -0.156 0.000 1.075 271 L CA 1.060 55.824 54.840 -0.127 0.000 0.747 271 L CB -0.294 41.641 42.059 -0.206 0.000 0.903 271 L HN -0.120 nan 8.230 nan 0.000 0.435 272 I N -0.321 120.132 120.570 -0.194 0.000 2.185 272 I HA -0.369 3.804 4.170 0.006 0.000 0.246 272 I C 2.587 178.735 176.117 0.052 0.000 1.088 272 I CA 1.450 62.687 61.300 -0.106 0.000 1.347 272 I CB -0.383 37.532 38.000 -0.142 0.000 1.041 272 I HN 0.450 nan 8.210 nan 0.000 0.415 273 Q N 1.166 120.983 119.800 0.029 0.000 1.967 273 Q HA -0.208 4.135 4.340 0.006 0.000 0.210 273 Q C 2.216 178.225 176.000 0.015 0.000 1.005 273 Q CA 2.543 58.376 55.803 0.049 0.000 0.862 273 Q CB -1.207 27.548 28.738 0.029 0.000 0.939 273 Q HN 0.494 nan 8.270 nan 0.000 0.417 274 G N -0.027 108.758 108.800 -0.025 0.000 2.442 274 G HA2 -0.216 3.748 3.960 0.006 0.000 0.219 274 G HA3 -0.216 3.748 3.960 0.006 0.000 0.219 274 G C 1.419 176.261 174.900 -0.096 0.000 1.141 274 G CA 1.039 46.115 45.100 -0.040 0.000 0.763 274 G HN 0.389 nan 8.290 nan 0.000 0.554 275 L N -1.086 120.016 121.223 -0.201 0.000 2.141 275 L HA 0.130 4.474 4.340 0.006 0.000 0.209 275 L C 2.152 178.715 176.870 -0.512 0.000 1.094 275 L CA 0.655 55.264 54.840 -0.385 0.000 0.763 275 L CB -0.213 41.476 42.059 -0.617 0.000 0.908 275 L HN 0.164 nan 8.230 nan 0.000 0.437 276 F N -0.792 119.005 119.950 -0.256 0.000 2.727 276 F HA 0.176 4.706 4.527 0.006 0.000 0.302 276 F C 0.982 176.624 175.800 -0.264 0.000 1.097 276 F CA -0.579 57.186 58.000 -0.391 0.000 1.330 276 F CB 0.071 38.782 39.000 -0.481 0.000 1.084 276 F HN -0.137 nan 8.300 nan 0.000 0.578 277 L N 0.309 121.513 121.223 -0.032 0.000 2.543 277 L HA -0.138 4.206 4.340 0.006 0.000 0.285 277 L C 1.027 177.856 176.870 -0.069 0.000 1.236 277 L CA 0.236 55.041 54.840 -0.059 0.000 0.871 277 L CB 0.310 42.366 42.059 -0.005 0.000 1.121 277 L HN 0.170 nan 8.230 nan 0.000 0.501 278 F N 0.247 120.218 119.950 0.034 0.000 2.234 278 F HA -0.060 4.471 4.527 0.007 0.000 0.296 278 F C 1.547 176.834 175.800 -0.855 0.000 1.089 278 F CA 0.264 58.103 58.000 -0.268 0.000 1.343 278 F CB -0.087 38.865 39.000 -0.081 0.000 1.040 278 F HN 0.565 nan 8.300 nan 0.000 0.498 279 N N 1.956 120.429 118.700 -0.379 0.000 2.416 279 N HA 0.042 4.786 4.740 0.006 0.000 0.265 279 N C -2.089 173.257 175.510 -0.274 0.000 1.195 279 N CA -1.961 50.783 53.050 -0.509 0.000 0.943 279 N CB 0.931 39.393 38.487 -0.043 0.000 1.115 279 N HN -0.135 nan 8.380 nan 0.000 0.481 280 P HA -0.143 nan 4.420 nan 0.000 0.219 280 P C 0.650 177.929 177.300 -0.036 0.000 1.144 280 P CA 1.101 64.142 63.100 -0.098 0.000 0.806 280 P CB 0.120 31.809 31.700 -0.017 0.000 0.771 281 C N -1.320 117.973 119.300 -0.011 0.000 2.505 281 C HA 0.232 4.695 4.460 0.006 0.000 0.279 281 C C 2.854 177.841 174.990 -0.005 0.000 1.316 281 C CA 0.436 59.453 59.018 -0.002 0.000 1.720 281 C CB -1.702 26.051 27.740 0.021 0.000 2.050 281 C HN 0.214 nan 8.230 nan 0.000 0.493 282 A N 0.670 123.491 122.820 0.001 0.000 2.019 282 A HA -0.126 4.198 4.320 0.006 0.000 0.219 282 A C 1.486 179.067 177.584 -0.005 0.000 1.164 282 A CA 0.707 52.749 52.037 0.009 0.000 0.644 282 A CB -0.528 18.488 19.000 0.028 0.000 0.805 282 A HN 0.684 nan 8.150 nan 0.000 0.449 283 R N 0.285 120.774 120.500 -0.019 0.000 2.484 283 R HA 0.243 4.587 4.340 0.006 0.000 0.293 283 R C -0.012 176.271 176.300 -0.028 0.000 1.023 283 R CA -0.186 55.900 56.100 -0.023 0.000 1.037 283 R CB -0.025 30.266 30.300 -0.015 0.000 0.951 283 R HN 0.479 nan 8.270 nan 0.000 0.418 284 I N 3.606 124.157 120.570 -0.033 0.000 2.932 284 I HA -0.104 4.070 4.170 0.006 0.000 0.295 284 I C 0.518 176.618 176.117 -0.029 0.000 1.227 284 I CA 0.813 62.096 61.300 -0.028 0.000 1.429 284 I CB 0.725 38.706 38.000 -0.030 0.000 1.339 284 I HN 0.783 nan 8.210 nan 0.000 0.589 285 T N 3.628 118.169 114.554 -0.023 0.000 2.934 285 T HA 0.511 4.864 4.350 0.006 0.000 0.283 285 T C 0.956 175.661 174.700 0.008 0.000 1.005 285 T CA -0.263 61.826 62.100 -0.018 0.000 1.041 285 T CB 1.727 70.572 68.868 -0.038 0.000 1.042 285 T HN 0.687 nan 8.240 nan 0.000 0.505 286 A N 1.487 124.343 122.820 0.060 0.000 1.908 286 A HA -0.038 4.285 4.320 0.006 0.000 0.218 286 A C 2.415 179.981 177.584 -0.031 0.000 1.181 286 A CA 2.234 54.284 52.037 0.023 0.000 0.627 286 A CB -1.806 17.225 19.000 0.050 0.000 0.818 286 A HN 0.925 nan 8.150 nan 0.000 0.445 287 T N 0.180 114.725 114.554 -0.015 0.000 2.684 287 T HA -0.202 4.152 4.350 0.006 0.000 0.267 287 T C 2.069 176.753 174.700 -0.026 0.000 1.036 287 T CA 1.837 63.919 62.100 -0.030 0.000 1.148 287 T CB -0.315 68.540 68.868 -0.021 0.000 0.863 287 T HN 0.654 nan 8.240 nan 0.000 0.436 288 Q N 0.542 120.335 119.800 -0.013 0.000 2.119 288 Q HA 0.014 4.358 4.340 0.006 0.000 0.201 288 Q C 2.753 178.766 176.000 0.020 0.000 0.972 288 Q CA 1.211 57.016 55.803 0.002 0.000 0.847 288 Q CB -0.348 28.391 28.738 0.001 0.000 0.903 288 Q HN 0.550 nan 8.270 nan 0.000 0.433 289 A N 1.386 124.213 122.820 0.012 0.000 1.851 289 A HA -0.213 4.110 4.320 0.006 0.000 0.216 289 A C 2.118 179.732 177.584 0.051 0.000 1.195 289 A CA 1.412 53.478 52.037 0.049 0.000 0.622 289 A CB -0.954 18.052 19.000 0.009 0.000 0.831 289 A HN 0.307 nan 8.150 nan 0.000 0.444 290 L N -0.727 120.425 121.223 -0.118 0.000 2.081 290 L HA -0.233 4.111 4.340 0.006 0.000 0.212 290 L C 2.230 179.089 176.870 -0.019 0.000 1.080 290 L CA 1.827 56.516 54.840 -0.252 0.000 0.754 290 L CB -0.352 41.565 42.059 -0.236 0.000 0.893 290 L HN 0.357 nan 8.230 nan 0.000 0.433 291 K N -0.840 119.579 120.400 0.033 0.000 2.487 291 K HA 0.099 4.422 4.320 0.006 0.000 0.192 291 K C 0.594 177.261 176.600 0.111 0.000 1.027 291 K CA -0.010 56.314 56.287 0.061 0.000 1.054 291 K CB 0.114 32.634 32.500 0.034 0.000 0.824 291 K HN 0.267 nan 8.250 nan 0.000 0.510 292 M N 1.006 120.715 119.600 0.180 0.000 2.226 292 M HA 0.033 4.517 4.480 0.006 0.000 0.324 292 M C 1.305 177.719 176.300 0.191 0.000 1.112 292 M CA 0.241 55.650 55.300 0.182 0.000 1.176 292 M CB 0.594 33.327 32.600 0.223 0.000 1.430 292 M HN -0.139 nan 8.290 nan 0.000 0.462 293 K N 0.878 121.350 120.400 0.119 0.000 2.074 293 K HA -0.225 4.099 4.320 0.006 0.000 0.209 293 K C 1.647 178.283 176.600 0.061 0.000 1.048 293 K CA 1.810 58.143 56.287 0.076 0.000 0.926 293 K CB -0.803 31.724 32.500 0.046 0.000 0.713 293 K HN 0.633 nan 8.250 nan 0.000 0.444 294 Y N 0.977 121.219 120.300 -0.098 0.000 2.132 294 Y HA -0.268 4.284 4.550 0.005 0.000 0.280 294 Y C 1.672 177.334 175.900 -0.398 0.000 1.193 294 Y CA 1.707 59.615 58.100 -0.319 0.000 1.157 294 Y CB -0.546 37.580 38.460 -0.556 0.000 0.966 294 Y HN -0.019 nan 8.280 nan 0.000 0.511 295 F N -1.024 118.898 119.950 -0.047 0.000 2.732 295 F HA 0.082 4.611 4.527 0.003 0.000 0.303 295 F C 1.955 177.691 175.800 -0.107 0.000 1.110 295 F CA 0.564 58.487 58.000 -0.129 0.000 1.355 295 F CB 0.012 39.001 39.000 -0.018 0.000 1.081 295 F HN 0.102 nan 8.300 nan 0.000 0.565 296 S N -2.637 113.074 115.700 0.019 0.000 2.741 296 S HA 0.141 4.615 4.470 0.006 0.000 0.245 296 S C 0.639 175.206 174.600 -0.055 0.000 1.083 296 S CA -0.438 57.761 58.200 -0.001 0.000 0.873 296 S CB -0.193 63.024 63.200 0.029 0.000 0.814 296 S HN 0.029 nan 8.310 nan 0.000 0.476 297 N N 2.329 120.980 118.700 -0.081 0.000 2.239 297 N HA 0.109 4.853 4.740 0.006 0.000 0.225 297 N C 1.019 176.445 175.510 -0.139 0.000 1.283 297 N CA 0.025 53.014 53.050 -0.101 0.000 0.868 297 N CB 0.170 38.597 38.487 -0.100 0.000 1.098 297 N HN 0.135 nan 8.380 nan 0.000 0.436 298 R N 0.733 121.168 120.500 -0.108 0.000 2.073 298 R HA 0.090 4.434 4.340 0.006 0.000 0.229 298 R C -1.496 174.738 176.300 -0.110 0.000 1.120 298 R CA 0.714 56.759 56.100 -0.092 0.000 0.967 298 R CB -1.546 28.715 30.300 -0.065 0.000 0.862 298 R HN 0.552 nan 8.270 nan 0.000 0.436 299 P HA 0.190 nan 4.420 nan 0.000 0.266 299 P C -0.386 176.801 177.300 -0.189 0.000 1.419 299 P CA 0.048 63.064 63.100 -0.140 0.000 1.112 299 P CB 0.672 32.291 31.700 -0.135 0.000 1.438 300 G N 4.741 113.453 108.800 -0.146 0.000 2.651 300 G HA2 0.340 4.304 3.960 0.006 0.000 0.260 300 G HA3 0.340 4.304 3.960 0.006 0.000 0.260 300 G C -2.368 172.450 174.900 -0.137 0.000 1.216 300 G CA -1.205 43.808 45.100 -0.144 0.000 0.913 300 G HN 0.287 nan 8.290 nan 0.000 0.535 301 P HA 0.112 nan 4.420 nan 0.000 0.267 301 P C 0.442 177.710 177.300 -0.053 0.000 1.205 301 P CA 0.075 63.130 63.100 -0.076 0.000 0.765 301 P CB 0.542 32.228 31.700 -0.022 0.000 0.828 302 T N 1.363 115.894 114.554 -0.037 0.000 2.870 302 T HA 0.180 4.533 4.350 0.006 0.000 0.300 302 T C -1.637 173.049 174.700 -0.024 0.000 0.989 302 T CA -1.363 60.737 62.100 0.002 0.000 1.139 302 T CB 0.090 69.037 68.868 0.132 0.000 0.920 302 T HN 0.194 nan 8.240 nan 0.000 0.537 303 P HA 0.144 nan 4.420 nan 0.000 0.225 303 P C 1.028 178.308 177.300 -0.032 0.000 1.148 303 P CA 1.363 64.449 63.100 -0.024 0.000 0.779 303 P CB -0.231 31.458 31.700 -0.017 0.000 0.780 304 G N -1.799 106.975 108.800 -0.043 0.000 2.141 304 G HA2 -0.236 3.728 3.960 0.006 0.000 0.195 304 G HA3 -0.236 3.728 3.960 0.006 0.000 0.195 304 G C 0.555 175.431 174.900 -0.039 0.000 1.012 304 G CA 0.060 45.123 45.100 -0.062 0.000 0.696 304 G HN 0.452 nan 8.290 nan 0.000 0.508 305 C N -2.189 117.093 119.300 -0.030 0.000 3.580 305 C HA 0.459 4.923 4.460 0.006 0.000 0.337 305 C C 1.897 176.871 174.990 -0.026 0.000 1.412 305 C CA 0.625 59.630 59.018 -0.022 0.000 1.797 305 C CB -0.120 27.614 27.740 -0.009 0.000 2.470 305 C HN 0.446 nan 8.230 nan 0.000 0.691 306 Q N 0.519 120.304 119.800 -0.024 0.000 2.437 306 Q HA 0.054 4.398 4.340 0.006 0.000 0.210 306 Q C 0.194 176.154 176.000 -0.067 0.000 0.972 306 Q CA 0.567 56.363 55.803 -0.012 0.000 0.903 306 Q CB 0.021 28.769 28.738 0.018 0.000 0.967 306 Q HN 0.485 nan 8.270 nan 0.000 0.486 307 L N 2.714 123.857 121.223 -0.134 0.000 2.361 307 L HA 0.141 4.485 4.340 0.006 0.000 0.278 307 L C -2.054 174.694 176.870 -0.203 0.000 1.113 307 L CA -2.003 52.664 54.840 -0.289 0.000 0.849 307 L CB 0.502 42.430 42.059 -0.218 0.000 1.155 307 L HN -0.024 nan 8.230 nan 0.000 0.452 308 P HA 0.135 nan 4.420 nan 0.000 0.271 308 P C -0.728 176.552 177.300 -0.034 0.000 1.226 308 P CA -0.213 62.819 63.100 -0.114 0.000 0.765 308 P CB 0.521 32.158 31.700 -0.105 0.000 0.835 309 R N 4.050 124.544 120.500 -0.010 0.000 2.457 309 R HA 0.502 4.846 4.340 0.006 0.000 0.284 309 R C -1.905 174.403 176.300 0.013 0.000 1.024 309 R CA -1.607 54.498 56.100 0.008 0.000 1.025 309 R CB 0.008 30.316 30.300 0.013 0.000 1.063 309 R HN 0.414 nan 8.270 nan 0.000 0.493 310 P HA 0.123 nan 4.420 nan 0.000 0.279 310 P C -0.731 176.581 177.300 0.020 0.000 1.276 310 P CA -0.715 62.395 63.100 0.016 0.000 0.801 310 P CB 0.502 32.209 31.700 0.011 0.000 1.127 311 N N 0.000 118.713 118.700 0.022 0.000 1.763 311 N HA 0.000 4.744 4.740 0.006 0.000 0.220 311 N CA 0.000 53.065 53.050 0.024 0.000 0.885 311 N CB 0.000 38.500 38.487 0.022 0.000 1.341 311 N HN 0.000 nan 8.380 nan 0.000 0.667