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 2wvn_1_A DATA FIRST_RESID 11 DATA SEQUENCE ALNVAGLFNN CVDCFEYVQL GRPFGRDYER CQLRLDIAKA RLSRWGEAVK DATA SEQUENCE INDDPRFHSD APTDKSVQLA KSIVEEILLL FESAQKTSKR YELVADQQDL DATA SEQUENCE VVFEDKDMKP IGRALHRRLN DLVSRRQKQT SLAKKTAWAL YDGKSLEKIV DATA SEQUENCE DQVARFVDEL EKAFPIEAVC HKLAEIEIEE VEDEASLTIL KDAAGGIDAA DATA SEQUENCE MSDAAAQKID AIVG 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.595 177.584 0.019 0.000 1.274 11 A CA 0.000 52.045 52.037 0.014 0.000 0.836 11 A CB 0.000 19.005 19.000 0.009 0.000 0.831 12 L N 2.366 123.601 121.223 0.020 0.000 2.416 12 L HA 0.517 4.858 4.340 0.001 0.000 0.262 12 L C 0.501 177.389 176.870 0.030 0.000 1.093 12 L CA -0.575 54.278 54.840 0.023 0.000 0.801 12 L CB 0.193 42.264 42.059 0.020 0.000 1.191 12 L HN 0.704 nan 8.230 nan 0.000 0.459 13 N N -0.526 118.189 118.700 0.025 0.000 2.263 13 N HA 0.079 4.820 4.740 0.001 0.000 0.239 13 N C 0.744 176.280 175.510 0.044 0.000 1.317 13 N CA -0.522 52.546 53.050 0.030 0.000 0.909 13 N CB 0.043 38.534 38.487 0.006 0.000 1.171 13 N HN 0.292 nan 8.380 nan 0.000 0.492 14 V N -0.906 119.060 119.914 0.087 0.000 2.343 14 V HA -0.200 3.921 4.120 0.001 0.000 0.247 14 V C 2.403 178.562 176.094 0.107 0.000 1.051 14 V CA 2.292 64.681 62.300 0.149 0.000 1.036 14 V CB -1.571 30.434 31.823 0.303 0.000 0.654 14 V HN 0.844 nan 8.190 nan 0.000 0.451 15 A N 0.762 123.577 122.820 -0.008 0.000 1.902 15 A HA -0.091 4.229 4.320 0.001 0.000 0.217 15 A C 2.452 180.066 177.584 0.050 0.000 1.181 15 A CA 1.943 53.941 52.037 -0.064 0.000 0.623 15 A CB -1.300 17.513 19.000 -0.312 0.000 0.818 15 A HN 0.520 nan 8.150 nan 0.000 0.443 16 G N -0.190 108.613 108.800 0.005 0.000 2.440 16 G HA2 -0.202 3.758 3.960 0.001 0.000 0.218 16 G HA3 -0.202 3.758 3.960 0.001 0.000 0.218 16 G C 1.571 176.506 174.900 0.057 0.000 1.154 16 G CA 1.115 46.235 45.100 0.034 0.000 0.767 16 G HN 0.435 nan 8.290 nan 0.000 0.552 17 L N -0.942 120.327 121.223 0.076 0.000 2.027 17 L HA 0.015 4.355 4.340 0.001 0.000 0.206 17 L C 2.544 179.480 176.870 0.111 0.000 1.074 17 L CA 1.170 56.057 54.840 0.078 0.000 0.745 17 L CB -0.472 41.638 42.059 0.085 0.000 0.898 17 L HN 0.256 nan 8.230 nan 0.000 0.433 18 F N 1.472 121.434 119.950 0.021 0.000 2.046 18 F HA -0.280 4.248 4.527 0.001 0.000 0.297 18 F C 2.484 178.313 175.800 0.048 0.000 1.123 18 F CA 1.844 59.871 58.000 0.044 0.000 1.199 18 F CB -0.438 38.591 39.000 0.049 0.000 0.972 18 F HN 0.120 nan 8.300 nan 0.000 0.474 19 N N 0.923 119.665 118.700 0.070 0.000 2.137 19 N HA -0.232 4.508 4.740 0.001 0.000 0.190 19 N C 1.541 176.997 175.510 -0.091 0.000 1.017 19 N CA 1.546 54.569 53.050 -0.044 0.000 0.859 19 N CB -0.862 37.667 38.487 0.069 0.000 1.002 19 N HN 0.508 nan 8.380 nan 0.000 0.428 20 N N 0.645 119.314 118.700 -0.050 0.000 2.188 20 N HA -0.064 4.677 4.740 0.001 0.000 0.184 20 N C 1.818 177.272 175.510 -0.093 0.000 1.018 20 N CA 0.473 53.490 53.050 -0.055 0.000 0.858 20 N CB -0.251 38.216 38.487 -0.034 0.000 0.989 20 N HN 0.223 nan 8.380 nan 0.000 0.426 21 C N 0.624 119.859 119.300 -0.107 0.000 2.393 21 C HA -0.102 4.359 4.460 0.001 0.000 0.276 21 C C 2.919 177.869 174.990 -0.067 0.000 1.215 21 C CA 0.617 59.584 59.018 -0.084 0.000 1.743 21 C CB -0.984 26.709 27.740 -0.080 0.000 2.044 21 C HN 0.209 nan 8.230 nan 0.000 0.464 22 V N 0.543 120.345 119.914 -0.187 0.000 2.343 22 V HA -0.220 3.901 4.120 0.001 0.000 0.247 22 V C 2.127 178.267 176.094 0.076 0.000 1.051 22 V CA 2.506 64.773 62.300 -0.055 0.000 1.036 22 V CB -0.816 30.846 31.823 -0.268 0.000 0.654 22 V HN 0.505 nan 8.190 nan 0.000 0.451 23 D N -0.708 119.687 120.400 -0.010 0.000 2.190 23 D HA -0.199 4.441 4.640 0.001 0.000 0.200 23 D C 2.085 178.431 176.300 0.077 0.000 0.992 23 D CA 1.572 55.603 54.000 0.051 0.000 0.854 23 D CB -0.306 40.530 40.800 0.061 0.000 0.936 23 D HN 0.489 nan 8.370 nan 0.000 0.462 24 C N -0.551 118.666 119.300 -0.140 0.000 2.425 24 C HA -0.123 4.338 4.460 0.001 0.000 0.277 24 C C 2.392 177.126 174.990 -0.426 0.000 1.280 24 C CA 0.212 58.962 59.018 -0.445 0.000 1.744 24 C CB -1.492 25.485 27.740 -1.272 0.000 1.989 24 C HN 0.348 nan 8.230 nan 0.000 0.491 25 F N 0.971 120.741 119.950 -0.301 0.000 2.250 25 F HA -0.135 4.392 4.527 0.001 0.000 0.301 25 F C 2.266 177.986 175.800 -0.133 0.000 1.077 25 F CA 1.593 59.519 58.000 -0.123 0.000 1.348 25 F CB -0.484 38.493 39.000 -0.038 0.000 1.040 25 F HN 0.177 nan 8.300 nan 0.000 0.509 26 E N -0.921 119.289 120.200 0.018 0.000 2.265 26 E HA -0.169 4.182 4.350 0.001 0.000 0.196 26 E C 1.014 177.334 176.600 -0.467 0.000 0.996 26 E CA 1.224 57.484 56.400 -0.233 0.000 0.832 26 E CB -0.280 29.206 29.700 -0.356 0.000 0.756 26 E HN 0.533 nan 8.360 nan 0.000 0.491 27 Y N -1.588 118.642 120.300 -0.117 0.000 2.481 27 Y HA 0.215 4.766 4.550 0.001 0.000 0.247 27 Y C 0.219 175.892 175.900 -0.378 0.000 1.151 27 Y CA -0.350 57.660 58.100 -0.151 0.000 1.238 27 Y CB 0.990 39.424 38.460 -0.043 0.000 1.179 27 Y HN -0.133 nan 8.280 nan 0.000 0.524 28 V N 1.000 120.706 119.914 -0.347 0.000 2.432 28 V HA 0.440 4.561 4.120 0.001 0.000 0.275 28 V C -0.621 175.208 176.094 -0.441 0.000 1.043 28 V CA -0.337 61.553 62.300 -0.684 0.000 0.925 28 V CB 1.125 32.509 31.823 -0.731 0.000 0.985 28 V HN 0.228 nan 8.190 nan 0.000 0.466 29 Q N 5.461 124.961 119.800 -0.502 0.000 2.297 29 Q HA 0.678 5.019 4.340 0.001 0.000 0.268 29 Q C -1.274 174.544 176.000 -0.304 0.000 1.045 29 Q CA -0.914 54.710 55.803 -0.298 0.000 0.861 29 Q CB 2.824 31.419 28.738 -0.238 0.000 1.344 29 Q HN 0.776 nan 8.270 nan 0.000 0.452 30 L N 1.259 122.368 121.223 -0.191 0.000 2.305 30 L HA 0.559 4.899 4.340 0.001 0.000 0.284 30 L C 0.474 177.366 176.870 0.037 0.000 1.013 30 L CA -0.831 53.913 54.840 -0.161 0.000 0.819 30 L CB 1.247 43.115 42.059 -0.319 0.000 1.227 30 L HN 0.743 nan 8.230 nan 0.000 0.417 31 G N 1.523 110.371 108.800 0.081 0.000 2.616 31 G HA2 0.122 4.082 3.960 0.001 0.000 0.268 31 G HA3 0.122 4.082 3.960 0.001 0.000 0.268 31 G C 0.772 175.801 174.900 0.214 0.000 1.213 31 G CA -0.379 44.764 45.100 0.072 0.000 0.926 31 G HN 0.740 nan 8.290 nan 0.000 0.523 32 R N 0.225 120.733 120.500 0.014 0.000 2.119 32 R HA -0.117 4.224 4.340 0.001 0.000 0.246 32 R C -0.225 176.234 176.300 0.264 0.000 1.146 32 R CA 1.976 58.038 56.100 -0.063 0.000 0.962 32 R CB -1.233 29.021 30.300 -0.076 0.000 0.863 32 R HN 0.315 nan 8.270 nan 0.000 0.442 33 P HA -0.122 nan 4.420 nan 0.000 0.223 33 P C 0.716 178.066 177.300 0.084 0.000 1.144 33 P CA 1.100 64.263 63.100 0.105 0.000 0.783 33 P CB -0.247 31.446 31.700 -0.012 0.000 0.771 34 F N -0.486 119.620 119.950 0.260 0.000 2.333 34 F HA -0.046 4.482 4.527 0.001 0.000 0.300 34 F C 2.132 178.016 175.800 0.140 0.000 1.083 34 F CA 1.381 59.497 58.000 0.193 0.000 1.395 34 F CB -1.248 37.871 39.000 0.198 0.000 1.056 34 F HN 0.013 nan 8.300 nan 0.000 0.529 35 G N 1.127 110.167 108.800 0.400 0.000 2.661 35 G HA2 -0.445 3.516 3.960 0.001 0.000 0.327 35 G HA3 -0.445 3.516 3.960 0.001 0.000 0.327 35 G C 1.124 176.052 174.900 0.047 0.000 1.320 35 G CA 0.941 46.188 45.100 0.244 0.000 0.997 35 G HN 0.468 nan 8.290 nan 0.000 0.543 36 R N 0.411 120.938 120.500 0.045 0.000 2.280 36 R HA 0.159 4.499 4.340 0.001 0.000 0.207 36 R C 1.417 177.706 176.300 -0.018 0.000 1.043 36 R CA 1.497 57.593 56.100 -0.008 0.000 1.006 36 R CB -0.172 30.135 30.300 0.011 0.000 0.885 36 R HN 0.397 nan 8.270 nan 0.000 0.467 37 D N 0.444 120.869 120.400 0.042 0.000 2.363 37 D HA -0.124 4.517 4.640 0.001 0.000 0.220 37 D C 1.165 177.469 176.300 0.007 0.000 0.994 37 D CA 0.505 54.540 54.000 0.059 0.000 0.890 37 D CB -0.159 40.737 40.800 0.159 0.000 0.906 37 D HN 0.248 nan 8.370 nan 0.000 0.530 38 Y N 2.341 122.512 120.300 -0.214 0.000 2.014 38 Y HA -0.341 4.210 4.550 0.001 0.000 0.272 38 Y C 2.267 177.965 175.900 -0.336 0.000 1.164 38 Y CA 2.343 60.194 58.100 -0.416 0.000 1.114 38 Y CB -0.539 37.359 38.460 -0.936 0.000 0.961 38 Y HN 0.002 nan 8.280 nan 0.000 0.489 39 E N -0.359 119.405 120.200 -0.727 0.000 2.065 39 E HA -0.361 3.990 4.350 0.001 0.000 0.201 39 E C 2.435 178.744 176.600 -0.484 0.000 1.016 39 E CA 1.978 57.950 56.400 -0.712 0.000 0.818 39 E CB -0.361 29.123 29.700 -0.359 0.000 0.749 39 E HN 0.348 nan 8.360 nan 0.000 0.453 40 R N 0.079 120.402 120.500 -0.294 0.000 2.092 40 R HA -0.047 4.294 4.340 0.001 0.000 0.231 40 R C 2.211 178.398 176.300 -0.187 0.000 1.119 40 R CA 1.735 57.721 56.100 -0.190 0.000 0.970 40 R CB -0.900 29.336 30.300 -0.107 0.000 0.864 40 R HN 0.342 nan 8.270 nan 0.000 0.440 41 C N 0.003 119.172 119.300 -0.219 0.000 2.457 41 C HA 0.012 4.472 4.460 0.001 0.000 0.278 41 C C 2.515 177.350 174.990 -0.259 0.000 1.309 41 C CA 0.752 59.652 59.018 -0.198 0.000 1.735 41 C CB -0.614 26.987 27.740 -0.232 0.000 1.992 41 C HN 0.574 nan 8.230 nan 0.000 0.493 42 Q N 1.067 120.622 119.800 -0.407 0.000 2.050 42 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 42 Q C 2.019 177.904 176.000 -0.193 0.000 0.980 42 Q CA 1.749 57.340 55.803 -0.353 0.000 0.840 42 Q CB -0.560 27.801 28.738 -0.628 0.000 0.898 42 Q HN 0.644 nan 8.270 nan 0.000 0.424 43 L N -0.097 121.001 121.223 -0.207 0.000 2.043 43 L HA -0.256 4.085 4.340 0.001 0.000 0.212 43 L C 2.628 179.455 176.870 -0.072 0.000 1.075 43 L CA 1.779 56.554 54.840 -0.108 0.000 0.752 43 L CB -0.418 41.572 42.059 -0.115 0.000 0.891 43 L HN 0.231 nan 8.230 nan 0.000 0.432 44 R N -0.816 119.640 120.500 -0.073 0.000 2.096 44 R HA -0.156 4.185 4.340 0.001 0.000 0.235 44 R C 2.165 178.463 176.300 -0.004 0.000 1.127 44 R CA 0.955 57.034 56.100 -0.034 0.000 0.968 44 R CB -0.295 29.991 30.300 -0.022 0.000 0.861 44 R HN 0.173 nan 8.270 nan 0.000 0.440 45 L N 1.258 122.486 121.223 0.009 0.000 2.093 45 L HA -0.155 4.186 4.340 0.001 0.000 0.208 45 L C 1.453 178.320 176.870 -0.005 0.000 1.085 45 L CA 1.811 56.713 54.840 0.103 0.000 0.755 45 L CB -0.727 41.413 42.059 0.135 0.000 0.904 45 L HN 0.102 nan 8.230 nan 0.000 0.435 46 D N -0.687 119.692 120.400 -0.036 0.000 2.144 46 D HA -0.157 4.483 4.640 0.001 0.000 0.199 46 D C 2.377 178.587 176.300 -0.150 0.000 0.984 46 D CA 1.223 55.167 54.000 -0.093 0.000 0.834 46 D CB 0.074 40.860 40.800 -0.023 0.000 0.955 46 D HN 0.325 nan 8.370 nan 0.000 0.465 47 I N 1.141 121.653 120.570 -0.097 0.000 2.202 47 I HA -0.214 3.957 4.170 0.001 0.000 0.242 47 I C 2.514 178.567 176.117 -0.107 0.000 1.091 47 I CA 0.908 62.156 61.300 -0.086 0.000 1.368 47 I CB -0.194 37.776 38.000 -0.050 0.000 1.058 47 I HN -0.092 nan 8.210 nan 0.000 0.410 48 A N 0.748 123.513 122.820 -0.092 0.000 1.883 48 A HA -0.294 4.026 4.320 0.001 0.000 0.217 48 A C 2.392 179.794 177.584 -0.303 0.000 1.186 48 A CA 2.074 54.065 52.037 -0.076 0.000 0.624 48 A CB -0.638 18.413 19.000 0.084 0.000 0.822 48 A HN 0.352 nan 8.150 nan 0.000 0.444 49 K N -0.357 119.611 120.400 -0.720 0.000 2.074 49 K HA -0.177 4.144 4.320 0.001 0.000 0.209 49 K C 2.148 178.488 176.600 -0.434 0.000 1.048 49 K CA 1.446 57.091 56.287 -1.070 0.000 0.926 49 K CB -0.359 31.506 32.500 -1.058 0.000 0.713 49 K HN 0.392 nan 8.250 nan 0.000 0.444 50 A N 1.269 123.930 122.820 -0.265 0.000 1.933 50 A HA -0.193 4.127 4.320 0.001 0.000 0.218 50 A C 2.094 179.644 177.584 -0.057 0.000 1.175 50 A CA 1.766 53.724 52.037 -0.132 0.000 0.628 50 A CB -0.505 18.434 19.000 -0.102 0.000 0.814 50 A HN 0.423 nan 8.150 nan 0.000 0.444 51 R N -0.762 119.709 120.500 -0.049 0.000 2.090 51 R HA -0.040 4.300 4.340 0.001 0.000 0.228 51 R C 1.906 178.267 176.300 0.100 0.000 1.110 51 R CA 1.470 57.581 56.100 0.019 0.000 0.973 51 R CB -0.517 29.789 30.300 0.011 0.000 0.869 51 R HN 0.401 nan 8.270 nan 0.000 0.440 52 L N 0.452 121.727 121.223 0.087 0.000 2.027 52 L HA -0.090 4.250 4.340 0.001 0.000 0.206 52 L C 2.267 179.370 176.870 0.388 0.000 1.074 52 L CA 2.385 57.359 54.840 0.224 0.000 0.745 52 L CB -0.821 41.330 42.059 0.152 0.000 0.898 52 L HN 0.409 nan 8.230 nan 0.000 0.433 53 S N -0.582 115.241 115.700 0.205 0.000 2.402 53 S HA -0.262 4.208 4.470 0.001 0.000 0.229 53 S C 2.265 177.002 174.600 0.228 0.000 1.021 53 S CA 1.075 59.449 58.200 0.290 0.000 0.974 53 S CB -0.713 62.541 63.200 0.090 0.000 0.800 53 S HN 0.568 nan 8.310 nan 0.000 0.484 54 R N -0.318 120.264 120.500 0.136 0.000 2.103 54 R HA -0.180 4.161 4.340 0.001 0.000 0.242 54 R C 2.155 178.498 176.300 0.073 0.000 1.142 54 R CA 1.910 58.053 56.100 0.072 0.000 0.960 54 R CB -0.696 29.634 30.300 0.051 0.000 0.858 54 R HN 0.682 nan 8.270 nan 0.000 0.439 55 W N 0.569 121.863 121.300 -0.010 0.000 2.355 55 W HA -0.036 4.625 4.660 0.001 0.000 0.309 55 W C 1.905 178.277 176.519 -0.245 0.000 1.206 55 W CA 1.945 59.235 57.345 -0.092 0.000 1.284 55 W CB -0.759 28.675 29.460 -0.044 0.000 1.145 55 W HN 0.179 nan 8.180 nan 0.000 0.502 56 G N -0.318 108.347 108.800 -0.224 0.000 2.448 56 G HA2 -0.306 3.655 3.960 0.001 0.000 0.219 56 G HA3 -0.306 3.655 3.960 0.001 0.000 0.219 56 G C 1.290 175.818 174.900 -0.620 0.000 1.127 56 G CA 1.221 45.801 45.100 -0.865 0.000 0.766 56 G HN 0.447 nan 8.290 nan 0.000 0.552 57 E N 0.471 120.479 120.200 -0.320 0.000 2.060 57 E HA 0.211 4.562 4.350 0.001 0.000 0.189 57 E C 2.693 179.116 176.600 -0.294 0.000 0.974 57 E CA 1.015 57.274 56.400 -0.235 0.000 0.808 57 E CB -0.380 29.251 29.700 -0.114 0.000 0.768 57 E HN 0.197 nan 8.360 nan 0.000 0.453 58 A N 0.465 123.097 122.820 -0.315 0.000 1.948 58 A HA -0.161 4.160 4.320 0.001 0.000 0.220 58 A C 2.329 179.671 177.584 -0.404 0.000 1.177 58 A CA 1.691 53.552 52.037 -0.293 0.000 0.636 58 A CB -0.692 18.162 19.000 -0.243 0.000 0.815 58 A HN 0.277 nan 8.150 nan 0.000 0.449 59 V N -0.799 118.686 119.914 -0.716 0.000 3.649 59 V HA 0.049 4.169 4.120 0.001 0.000 0.275 59 V C 0.221 176.035 176.094 -0.466 0.000 1.281 59 V CA 0.741 62.589 62.300 -0.753 0.000 1.143 59 V CB -1.133 29.771 31.823 -1.532 0.000 0.892 59 V HN 0.689 nan 8.190 nan 0.000 0.441 60 K N -0.518 119.645 120.400 -0.395 0.000 3.257 60 K HA -0.258 4.062 4.320 0.001 0.000 0.270 60 K C 0.818 177.284 176.600 -0.225 0.000 0.984 60 K CA 0.721 56.872 56.287 -0.228 0.000 0.739 60 K CB -1.671 30.766 32.500 -0.104 0.000 1.351 60 K HN 0.450 nan 8.250 nan 0.000 0.463 61 I N 0.582 120.856 120.570 -0.493 0.000 2.315 61 I HA -0.301 3.869 4.170 0.001 0.000 0.251 61 I C 1.247 177.309 176.117 -0.092 0.000 1.125 61 I CA 1.962 62.894 61.300 -0.613 0.000 1.392 61 I CB -0.028 37.388 38.000 -0.972 0.000 1.065 61 I HN 0.403 nan 8.210 nan 0.000 0.424 62 N N -0.275 118.425 118.700 -0.001 0.000 2.353 62 N HA -0.022 4.719 4.740 0.001 0.000 0.185 62 N C 0.720 176.331 175.510 0.168 0.000 1.098 62 N CA 0.623 53.779 53.050 0.177 0.000 0.872 62 N CB 0.234 38.774 38.487 0.088 0.000 0.970 62 N HN 0.410 nan 8.380 nan 0.000 0.467 63 D N -0.411 120.039 120.400 0.083 0.000 2.482 63 D HA -0.043 4.597 4.640 0.001 0.000 0.251 63 D C -0.120 176.170 176.300 -0.018 0.000 1.073 63 D CA 0.267 54.257 54.000 -0.015 0.000 0.892 63 D CB 0.112 40.898 40.800 -0.023 0.000 1.202 63 D HN 0.088 nan 8.370 nan 0.000 0.496 64 D N 2.261 122.726 120.400 0.108 0.000 2.346 64 D HA 0.044 4.684 4.640 0.001 0.000 0.260 64 D C -1.680 174.706 176.300 0.143 0.000 1.252 64 D CA -1.722 52.349 54.000 0.118 0.000 0.895 64 D CB 1.971 42.890 40.800 0.199 0.000 1.097 64 D HN -0.113 nan 8.370 nan 0.000 0.489 65 P HA -0.039 nan 4.420 nan 0.000 0.225 65 P C 1.207 178.558 177.300 0.086 0.000 1.148 65 P CA 0.654 63.752 63.100 -0.003 0.000 0.779 65 P CB 0.275 31.947 31.700 -0.048 0.000 0.780 66 R N -1.063 119.409 120.500 -0.046 0.000 2.139 66 R HA -0.091 4.249 4.340 0.001 0.000 0.243 66 R C 1.432 177.626 176.300 -0.177 0.000 1.145 66 R CA 1.245 57.235 56.100 -0.183 0.000 0.976 66 R CB -0.810 29.258 30.300 -0.387 0.000 0.866 66 R HN 0.257 nan 8.270 nan 0.000 0.449 67 F N -1.579 118.472 119.950 0.168 0.000 2.731 67 F HA 0.062 4.589 4.527 0.001 0.000 0.304 67 F C 0.764 176.558 175.800 -0.009 0.000 1.133 67 F CA 0.264 58.320 58.000 0.093 0.000 1.380 67 F CB 0.278 39.295 39.000 0.028 0.000 1.079 67 F HN 0.055 nan 8.300 nan 0.000 0.550 68 H N -1.243 117.915 119.070 0.148 0.000 2.528 68 H HA 0.227 4.783 4.556 0.001 0.000 0.282 68 H C 0.384 175.755 175.328 0.072 0.000 1.097 68 H CA -0.423 55.690 56.048 0.108 0.000 1.121 68 H CB 0.176 29.987 29.762 0.083 0.000 1.590 68 H HN 0.019 nan 8.280 nan 0.000 0.553 69 S N -2.300 113.477 115.700 0.128 0.000 2.648 69 S HA 0.502 4.973 4.470 0.001 0.000 0.305 69 S C 1.003 175.643 174.600 0.066 0.000 1.094 69 S CA -0.245 58.005 58.200 0.083 0.000 0.983 69 S CB 1.575 64.812 63.200 0.063 0.000 1.101 69 S HN 0.285 nan 8.310 nan 0.000 0.514 70 D N 0.337 120.767 120.400 0.051 0.000 2.197 70 D HA 0.474 5.115 4.640 0.001 0.000 0.212 70 D C 0.880 177.205 176.300 0.042 0.000 0.963 70 D CA 0.710 54.736 54.000 0.044 0.000 0.864 70 D CB -0.369 40.452 40.800 0.035 0.000 1.009 70 D HN 1.084 nan 8.370 nan 0.000 0.479 71 A N 1.458 124.299 122.820 0.035 0.000 2.316 71 A HA 0.619 4.940 4.320 0.001 0.000 0.324 71 A C -2.606 174.996 177.584 0.029 0.000 1.375 71 A CA -0.989 51.067 52.037 0.031 0.000 0.882 71 A CB 0.705 19.719 19.000 0.023 0.000 1.152 71 A HN 0.307 nan 8.150 nan 0.000 0.512 72 P HA 0.331 nan 4.420 nan 0.000 0.281 72 P C 0.666 177.973 177.300 0.011 0.000 1.249 72 P CA -0.220 62.892 63.100 0.020 0.000 0.810 72 P CB 1.164 32.879 31.700 0.025 0.000 1.008 73 T N -1.308 113.244 114.554 -0.002 0.000 2.894 73 T HA -0.042 4.308 4.350 0.001 0.000 0.258 73 T C 0.603 175.295 174.700 -0.013 0.000 1.043 73 T CA 0.504 62.601 62.100 -0.006 0.000 1.141 73 T CB -0.759 68.103 68.868 -0.010 0.000 0.873 73 T HN 0.472 nan 8.240 nan 0.000 0.449 74 D N 0.973 121.359 120.400 -0.024 0.000 2.488 74 D HA 0.079 4.719 4.640 0.001 0.000 0.238 74 D C 1.182 177.463 176.300 -0.031 0.000 1.138 74 D CA 0.217 54.194 54.000 -0.038 0.000 0.873 74 D CB 0.755 41.518 40.800 -0.061 0.000 1.183 74 D HN 0.070 nan 8.370 nan 0.000 0.458 75 K N 1.111 121.485 120.400 -0.044 0.000 2.002 75 K HA -0.127 4.194 4.320 0.001 0.000 0.209 75 K C 2.071 178.643 176.600 -0.047 0.000 1.048 75 K CA 1.096 57.360 56.287 -0.039 0.000 0.930 75 K CB -0.025 32.447 32.500 -0.047 0.000 0.714 75 K HN 0.328 nan 8.250 nan 0.000 0.438 76 S N 0.432 116.060 115.700 -0.119 0.000 2.370 76 S HA -0.134 4.337 4.470 0.001 0.000 0.226 76 S C 1.932 176.562 174.600 0.050 0.000 1.033 76 S CA 1.330 59.402 58.200 -0.214 0.000 1.011 76 S CB -0.158 62.663 63.200 -0.632 0.000 0.852 76 S HN 0.072 nan 8.310 nan 0.000 0.457 77 V N 1.368 121.344 119.914 0.103 0.000 2.515 77 V HA -0.179 3.941 4.120 0.001 0.000 0.250 77 V C 2.378 178.595 176.094 0.205 0.000 1.058 77 V CA 1.495 63.941 62.300 0.244 0.000 1.064 77 V CB -0.651 31.193 31.823 0.035 0.000 0.675 77 V HN 0.460 nan 8.190 nan 0.000 0.461 78 Q N -0.687 119.175 119.800 0.104 0.000 2.079 78 Q HA -0.163 4.177 4.340 0.001 0.000 0.200 78 Q C 2.264 178.314 176.000 0.084 0.000 0.974 78 Q CA 1.401 57.252 55.803 0.080 0.000 0.840 78 Q CB -0.172 28.589 28.738 0.039 0.000 0.898 78 Q HN 0.480 nan 8.270 nan 0.000 0.430 79 L N 0.071 121.344 121.223 0.083 0.000 1.989 79 L HA -0.225 4.115 4.340 0.001 0.000 0.211 79 L C 2.333 179.258 176.870 0.092 0.000 1.071 79 L CA 1.886 56.769 54.840 0.072 0.000 0.749 79 L CB -0.668 41.431 42.059 0.067 0.000 0.890 79 L HN 0.178 nan 8.230 nan 0.000 0.431 80 A N -0.430 122.510 122.820 0.200 0.000 1.969 80 A HA -0.247 4.073 4.320 0.001 0.000 0.218 80 A C 2.307 179.967 177.584 0.128 0.000 1.169 80 A CA 1.903 54.052 52.037 0.186 0.000 0.635 80 A CB -0.490 18.797 19.000 0.480 0.000 0.810 80 A HN 0.410 nan 8.150 nan 0.000 0.445 81 K N 0.002 120.501 120.400 0.165 0.000 2.002 81 K HA -0.115 4.206 4.320 0.001 0.000 0.209 81 K C 2.191 178.812 176.600 0.035 0.000 1.048 81 K CA 2.056 58.411 56.287 0.113 0.000 0.930 81 K CB -0.633 31.941 32.500 0.122 0.000 0.714 81 K HN 0.248 nan 8.250 nan 0.000 0.438 82 S N 0.219 115.930 115.700 0.018 0.000 2.365 82 S HA -0.170 4.300 4.470 0.001 0.000 0.221 82 S C 1.916 176.450 174.600 -0.111 0.000 1.037 82 S CA 1.869 60.052 58.200 -0.029 0.000 1.060 82 S CB -0.496 62.696 63.200 -0.014 0.000 0.974 82 S HN 0.412 nan 8.310 nan 0.000 0.427 83 I N 0.926 121.409 120.570 -0.145 0.000 2.194 83 I HA -0.184 3.987 4.170 0.001 0.000 0.246 83 I C 2.285 178.174 176.117 -0.379 0.000 1.093 83 I CA 1.142 62.239 61.300 -0.338 0.000 1.355 83 I CB -0.421 37.431 38.000 -0.247 0.000 1.046 83 I HN 0.211 nan 8.210 nan 0.000 0.413 84 V N 0.393 120.205 119.914 -0.171 0.000 2.358 84 V HA -0.262 3.859 4.120 0.001 0.000 0.246 84 V C 2.337 178.379 176.094 -0.086 0.000 1.047 84 V CA 1.876 64.128 62.300 -0.081 0.000 1.035 84 V CB -0.538 31.319 31.823 0.056 0.000 0.658 84 V HN 0.423 nan 8.190 nan 0.000 0.452 85 E N -0.396 119.756 120.200 -0.079 0.000 2.160 85 E HA -0.273 4.077 4.350 0.001 0.000 0.195 85 E C 2.232 178.768 176.600 -0.106 0.000 0.991 85 E CA 1.431 57.794 56.400 -0.062 0.000 0.810 85 E CB -0.050 29.625 29.700 -0.042 0.000 0.742 85 E HN 0.638 nan 8.360 nan 0.000 0.466 86 E N 0.267 120.334 120.200 -0.221 0.000 2.112 86 E HA -0.126 4.225 4.350 0.001 0.000 0.190 86 E C 1.966 178.405 176.600 -0.268 0.000 0.979 86 E CA 0.391 56.621 56.400 -0.282 0.000 0.814 86 E CB 0.103 29.532 29.700 -0.451 0.000 0.762 86 E HN 0.207 nan 8.360 nan 0.000 0.460 87 I N 0.720 121.095 120.570 -0.325 0.000 2.163 87 I HA -0.298 3.873 4.170 0.001 0.000 0.243 87 I C 2.060 178.206 176.117 0.049 0.000 1.085 87 I CA 0.597 61.845 61.300 -0.087 0.000 1.347 87 I CB -0.217 37.796 38.000 0.021 0.000 1.044 87 I HN 0.208 nan 8.210 nan 0.000 0.408 88 L N -0.139 121.133 121.223 0.081 0.000 2.043 88 L HA -0.233 4.107 4.340 0.001 0.000 0.212 88 L C 2.378 179.300 176.870 0.087 0.000 1.075 88 L CA 1.809 56.733 54.840 0.141 0.000 0.752 88 L CB -1.232 40.856 42.059 0.048 0.000 0.891 88 L HN 0.227 nan 8.230 nan 0.000 0.432 89 L N -1.538 119.690 121.223 0.008 0.000 2.083 89 L HA -0.173 4.167 4.340 0.001 0.000 0.209 89 L C 2.436 179.286 176.870 -0.034 0.000 1.083 89 L CA 1.190 56.022 54.840 -0.014 0.000 0.752 89 L CB -1.139 40.907 42.059 -0.022 0.000 0.899 89 L HN 0.173 nan 8.230 nan 0.000 0.433 90 L N -1.296 119.889 121.223 -0.064 0.000 1.989 90 L HA -0.234 4.107 4.340 0.001 0.000 0.211 90 L C 2.394 179.122 176.870 -0.236 0.000 1.071 90 L CA 1.859 56.603 54.840 -0.160 0.000 0.749 90 L CB -0.693 41.212 42.059 -0.257 0.000 0.890 90 L HN 0.132 nan 8.230 nan 0.000 0.431 91 F N -0.370 119.551 119.950 -0.048 0.000 2.126 91 F HA -0.236 4.292 4.527 0.001 0.000 0.299 91 F C 2.595 178.260 175.800 -0.225 0.000 1.096 91 F CA 1.626 59.580 58.000 -0.076 0.000 1.255 91 F CB -0.410 38.568 39.000 -0.036 0.000 0.997 91 F HN 0.171 nan 8.300 nan 0.000 0.479 92 E N -0.143 120.051 120.200 -0.009 0.000 2.110 92 E HA -0.173 4.177 4.350 0.001 0.000 0.193 92 E C 2.318 178.822 176.600 -0.159 0.000 0.988 92 E CA 1.414 57.747 56.400 -0.112 0.000 0.804 92 E CB -0.097 29.565 29.700 -0.064 0.000 0.745 92 E HN 0.298 nan 8.360 nan 0.000 0.458 93 S N 0.387 116.015 115.700 -0.119 0.000 2.355 93 S HA -0.125 4.346 4.470 0.001 0.000 0.222 93 S C 2.065 176.582 174.600 -0.138 0.000 1.031 93 S CA 0.890 59.029 58.200 -0.103 0.000 0.993 93 S CB -0.157 63.005 63.200 -0.064 0.000 0.859 93 S HN 0.386 nan 8.310 nan 0.000 0.453 94 A N 1.370 124.089 122.820 -0.167 0.000 1.865 94 A HA -0.247 4.074 4.320 0.001 0.000 0.217 94 A C 2.083 179.426 177.584 -0.402 0.000 1.191 94 A CA 1.965 53.910 52.037 -0.153 0.000 0.623 94 A CB -0.973 18.031 19.000 0.007 0.000 0.826 94 A HN 0.491 nan 8.150 nan 0.000 0.444 95 Q N -0.609 118.655 119.800 -0.894 0.000 2.082 95 Q HA -0.267 4.073 4.340 0.001 0.000 0.211 95 Q C 2.181 177.956 176.000 -0.375 0.000 1.002 95 Q CA 2.541 57.711 55.803 -1.055 0.000 0.868 95 Q CB -0.176 27.999 28.738 -0.939 0.000 0.931 95 Q HN 0.685 nan 8.270 nan 0.000 0.414 96 K N -1.055 119.202 120.400 -0.239 0.000 2.097 96 K HA -0.090 4.231 4.320 0.001 0.000 0.205 96 K C 2.119 178.707 176.600 -0.020 0.000 1.050 96 K CA 1.528 57.756 56.287 -0.099 0.000 0.938 96 K CB 0.006 32.457 32.500 -0.081 0.000 0.718 96 K HN 0.196 nan 8.250 nan 0.000 0.442 97 T N 0.178 114.726 114.554 -0.009 0.000 2.788 97 T HA -0.154 4.197 4.350 0.001 0.000 0.268 97 T C 1.943 176.741 174.700 0.164 0.000 1.044 97 T CA 1.687 63.828 62.100 0.069 0.000 1.139 97 T CB -0.176 68.735 68.868 0.070 0.000 0.867 97 T HN 0.296 nan 8.240 nan 0.000 0.454 98 S N 1.024 116.841 115.700 0.196 0.000 2.371 98 S HA -0.051 4.420 4.470 0.001 0.000 0.224 98 S C 1.922 176.747 174.600 0.375 0.000 1.029 98 S CA 0.978 59.418 58.200 0.400 0.000 0.978 98 S CB -0.198 63.293 63.200 0.485 0.000 0.833 98 S HN 0.382 nan 8.310 nan 0.000 0.466 99 K N 0.951 121.475 120.400 0.207 0.000 2.360 99 K HA -0.019 4.302 4.320 0.001 0.000 0.201 99 K C 2.276 178.950 176.600 0.124 0.000 1.046 99 K CA 1.223 57.605 56.287 0.158 0.000 0.945 99 K CB -0.082 32.460 32.500 0.069 0.000 0.750 99 K HN 0.623 nan 8.250 nan 0.000 0.464 100 R N -1.068 119.509 120.500 0.129 0.000 2.335 100 R HA 0.005 4.346 4.340 0.001 0.000 0.210 100 R C 1.685 178.034 176.300 0.082 0.000 0.892 100 R CA 0.152 56.301 56.100 0.081 0.000 1.048 100 R CB -0.231 30.100 30.300 0.051 0.000 1.067 100 R HN 0.197 nan 8.270 nan 0.000 0.524 101 Y N 2.110 122.409 120.300 -0.002 0.000 2.263 101 Y HA 0.056 4.607 4.550 0.001 0.000 0.292 101 Y C 1.625 177.403 175.900 -0.203 0.000 1.130 101 Y CA 1.603 59.641 58.100 -0.103 0.000 1.179 101 Y CB 0.294 38.685 38.460 -0.115 0.000 0.998 101 Y HN 0.109 nan 8.280 nan 0.000 0.532 102 E N -0.078 120.127 120.200 0.009 0.000 2.110 102 E HA -0.198 4.153 4.350 0.001 0.000 0.193 102 E C 1.858 178.408 176.600 -0.084 0.000 0.988 102 E CA 1.060 57.432 56.400 -0.047 0.000 0.804 102 E CB -0.214 29.556 29.700 0.117 0.000 0.745 102 E HN 0.352 nan 8.360 nan 0.000 0.458 103 L N 0.093 121.284 121.223 -0.053 0.000 2.353 103 L HA -0.120 4.220 4.340 0.001 0.000 0.220 103 L C 1.795 178.598 176.870 -0.111 0.000 1.133 103 L CA 1.226 56.030 54.840 -0.060 0.000 0.798 103 L CB 0.165 42.204 42.059 -0.033 0.000 0.922 103 L HN -0.015 nan 8.230 nan 0.000 0.445 104 V N -1.891 117.905 119.914 -0.197 0.000 3.432 104 V HA 0.387 4.508 4.120 0.001 0.000 0.298 104 V C 0.838 176.739 176.094 -0.322 0.000 1.464 104 V CA 0.324 62.487 62.300 -0.228 0.000 1.046 104 V CB 0.480 32.174 31.823 -0.215 0.000 0.887 104 V HN 0.253 nan 8.190 nan 0.000 0.441 105 A N 0.238 122.817 122.820 -0.402 0.000 2.286 105 A HA 0.479 4.799 4.320 0.001 0.000 0.286 105 A C -0.272 177.162 177.584 -0.249 0.000 1.097 105 A CA -0.196 51.547 52.037 -0.490 0.000 0.821 105 A CB 0.376 19.007 19.000 -0.615 0.000 1.076 105 A HN 0.382 nan 8.150 nan 0.000 0.490 106 D N 0.157 120.440 120.400 -0.195 0.000 2.348 106 D HA 0.084 4.724 4.640 0.001 0.000 0.253 106 D C 1.350 177.608 176.300 -0.071 0.000 1.161 106 D CA -0.101 53.837 54.000 -0.103 0.000 0.876 106 D CB 0.823 41.581 40.800 -0.070 0.000 1.160 106 D HN 0.494 nan 8.370 nan 0.000 0.459 107 Q N 3.220 122.991 119.800 -0.049 0.000 2.268 107 Q HA -0.322 4.019 4.340 0.001 0.000 0.210 107 Q C 1.103 177.099 176.000 -0.006 0.000 0.988 107 Q CA 1.719 57.508 55.803 -0.023 0.000 0.883 107 Q CB -0.022 28.706 28.738 -0.018 0.000 0.911 107 Q HN 0.769 nan 8.270 nan 0.000 0.430 108 Q N 0.110 119.905 119.800 -0.009 0.000 2.124 108 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 108 Q C 1.137 177.145 176.000 0.013 0.000 0.977 108 Q CA 1.471 57.272 55.803 -0.003 0.000 0.850 108 Q CB 0.115 28.851 28.738 -0.003 0.000 0.901 108 Q HN 0.530 nan 8.270 nan 0.000 0.429 109 D N 0.053 120.478 120.400 0.041 0.000 2.349 109 D HA -0.009 4.631 4.640 0.001 0.000 0.224 109 D C 0.965 177.376 176.300 0.184 0.000 1.029 109 D CA 0.478 54.544 54.000 0.110 0.000 0.879 109 D CB 0.347 41.247 40.800 0.167 0.000 0.906 109 D HN 0.264 nan 8.370 nan 0.000 0.528 110 L N 0.614 121.913 121.223 0.126 0.000 2.592 110 L HA 0.088 4.429 4.340 0.001 0.000 0.227 110 L C 0.394 177.331 176.870 0.111 0.000 1.127 110 L CA 0.010 54.967 54.840 0.196 0.000 0.884 110 L CB 0.680 42.815 42.059 0.126 0.000 1.065 110 L HN -0.235 nan 8.230 nan 0.000 0.457 111 V N 1.454 121.374 119.914 0.010 0.000 2.432 111 V HA 0.127 4.247 4.120 0.001 0.000 0.271 111 V C 0.386 176.353 176.094 -0.211 0.000 1.046 111 V CA -0.590 61.652 62.300 -0.096 0.000 0.945 111 V CB 1.385 33.127 31.823 -0.136 0.000 0.992 111 V HN 0.046 nan 8.190 nan 0.000 0.471 112 V N 3.421 123.216 119.914 -0.199 0.000 2.863 112 V HA 0.612 4.733 4.120 0.001 0.000 0.307 112 V C -0.230 175.624 176.094 -0.400 0.000 1.061 112 V CA -0.648 61.492 62.300 -0.267 0.000 1.024 112 V CB 1.131 32.862 31.823 -0.154 0.000 1.049 112 V HN 0.505 nan 8.190 nan 0.000 0.471 113 F N 1.269 120.999 119.950 -0.367 0.000 2.378 113 F HA 0.606 5.133 4.527 0.001 0.000 0.319 113 F C 0.938 176.453 175.800 -0.474 0.000 1.155 113 F CA -0.107 57.525 58.000 -0.612 0.000 1.157 113 F CB 0.852 38.981 39.000 -1.453 0.000 1.252 113 F HN 0.581 nan 8.300 nan 0.000 0.550 114 E N 0.002 120.130 120.200 -0.120 0.000 2.410 114 E HA 0.114 4.465 4.350 0.001 0.000 0.269 114 E C -0.096 176.576 176.600 0.120 0.000 0.937 114 E CA -0.417 55.982 56.400 -0.000 0.000 0.793 114 E CB 1.144 30.847 29.700 0.006 0.000 1.314 114 E HN 0.595 nan 8.360 nan 0.000 0.447 115 D N 0.340 120.809 120.400 0.114 0.000 2.371 115 D HA -0.171 4.470 4.640 0.001 0.000 0.221 115 D C 1.175 177.528 176.300 0.089 0.000 0.986 115 D CA 0.794 54.847 54.000 0.088 0.000 0.899 115 D CB -0.105 40.706 40.800 0.019 0.000 0.902 115 D HN 0.469 nan 8.370 nan 0.000 0.530 116 K N 0.347 120.794 120.400 0.079 0.000 2.281 116 K HA -0.157 4.163 4.320 0.001 0.000 0.203 116 K C 0.450 177.096 176.600 0.077 0.000 1.046 116 K CA 1.238 57.563 56.287 0.062 0.000 0.938 116 K CB -0.119 32.409 32.500 0.046 0.000 0.737 116 K HN -0.003 nan 8.250 nan 0.000 0.458 117 D N 0.636 121.109 120.400 0.122 0.000 2.339 117 D HA 0.119 4.760 4.640 0.001 0.000 0.217 117 D C 0.656 177.038 176.300 0.138 0.000 1.050 117 D CA 0.384 54.467 54.000 0.138 0.000 0.856 117 D CB 0.133 41.035 40.800 0.169 0.000 0.922 117 D HN 0.324 nan 8.370 nan 0.000 0.518 118 M N 0.179 119.843 119.600 0.106 0.000 2.369 118 M HA 0.227 4.708 4.480 0.001 0.000 0.291 118 M C 0.578 176.878 176.300 -0.001 0.000 1.178 118 M CA -0.465 54.838 55.300 0.005 0.000 0.996 118 M CB 1.140 33.696 32.600 -0.075 0.000 1.472 118 M HN -0.444 nan 8.290 nan 0.000 0.496 119 K N 0.843 121.227 120.400 -0.026 0.000 2.258 119 K HA 0.135 4.456 4.320 0.001 0.000 0.264 119 K C -1.784 174.807 176.600 -0.014 0.000 1.007 119 K CA -1.178 55.100 56.287 -0.016 0.000 0.941 119 K CB 0.267 32.752 32.500 -0.025 0.000 0.966 119 K HN 0.222 nan 8.250 nan 0.000 0.480 120 P HA -0.267 nan 4.420 nan 0.000 0.218 120 P C 1.051 178.346 177.300 -0.008 0.000 1.154 120 P CA 1.342 64.440 63.100 -0.003 0.000 0.872 120 P CB 0.097 31.796 31.700 -0.002 0.000 0.790 121 I N -1.395 119.166 120.570 -0.015 0.000 2.353 121 I HA -0.117 4.053 4.170 0.001 0.000 0.248 121 I C 2.064 178.166 176.117 -0.024 0.000 1.119 121 I CA 1.676 62.965 61.300 -0.018 0.000 1.417 121 I CB -0.572 37.416 38.000 -0.020 0.000 1.078 121 I HN -0.031 nan 8.210 nan 0.000 0.421 122 G N 0.512 109.289 108.800 -0.038 0.000 2.403 122 G HA2 -0.237 3.723 3.960 0.001 0.000 0.216 122 G HA3 -0.237 3.723 3.960 0.001 0.000 0.216 122 G C 1.778 176.657 174.900 -0.034 0.000 1.154 122 G CA 0.453 45.518 45.100 -0.058 0.000 0.784 122 G HN 0.333 nan 8.290 nan 0.000 0.538 123 R N 0.741 121.231 120.500 -0.017 0.000 2.081 123 R HA 0.058 4.398 4.340 0.001 0.000 0.235 123 R C 2.718 179.050 176.300 0.053 0.000 1.131 123 R CA 1.520 57.639 56.100 0.032 0.000 0.960 123 R CB -0.496 29.823 30.300 0.031 0.000 0.856 123 R HN 0.217 nan 8.270 nan 0.000 0.436 124 A N 1.321 124.152 122.820 0.018 0.000 1.940 124 A HA -0.158 4.162 4.320 0.001 0.000 0.219 124 A C 2.050 179.634 177.584 -0.001 0.000 1.176 124 A CA 1.118 53.158 52.037 0.005 0.000 0.631 124 A CB -0.444 18.553 19.000 -0.004 0.000 0.814 124 A HN 0.333 nan 8.150 nan 0.000 0.446 125 L N -1.092 120.132 121.223 0.003 0.000 2.109 125 L HA -0.054 4.286 4.340 0.001 0.000 0.207 125 L C 2.283 179.158 176.870 0.008 0.000 1.086 125 L CA 2.339 57.175 54.840 -0.007 0.000 0.760 125 L CB -1.253 40.796 42.059 -0.016 0.000 0.910 125 L HN 0.700 nan 8.230 nan 0.000 0.437 126 H N -0.130 118.894 119.070 -0.078 0.000 2.293 126 H HA -0.133 4.424 4.556 0.001 0.000 0.300 126 H C 2.410 177.697 175.328 -0.068 0.000 1.082 126 H CA 2.053 58.050 56.048 -0.085 0.000 1.308 126 H CB 0.093 29.799 29.762 -0.093 0.000 1.375 126 H HN 0.153 nan 8.280 nan 0.000 0.495 127 R N -0.246 120.169 120.500 -0.140 0.000 2.096 127 R HA -0.112 4.228 4.340 0.001 0.000 0.235 127 R C 2.640 178.852 176.300 -0.146 0.000 1.127 127 R CA 1.528 57.516 56.100 -0.186 0.000 0.968 127 R CB -0.195 30.064 30.300 -0.068 0.000 0.861 127 R HN 0.356 nan 8.270 nan 0.000 0.440 128 R N 0.401 120.845 120.500 -0.093 0.000 2.115 128 R HA -0.097 4.243 4.340 0.001 0.000 0.226 128 R C 1.711 177.956 176.300 -0.091 0.000 1.100 128 R CA 0.986 57.041 56.100 -0.076 0.000 0.980 128 R CB -0.009 30.261 30.300 -0.049 0.000 0.875 128 R HN 0.081 nan 8.270 nan 0.000 0.445 129 L N 1.409 122.567 121.223 -0.108 0.000 2.072 129 L HA -0.031 4.310 4.340 0.001 0.000 0.205 129 L C 1.529 178.310 176.870 -0.148 0.000 1.079 129 L CA 1.691 56.463 54.840 -0.113 0.000 0.752 129 L CB -1.138 40.860 42.059 -0.101 0.000 0.906 129 L HN 0.271 nan 8.230 nan 0.000 0.436 130 N N -0.512 118.059 118.700 -0.215 0.000 2.149 130 N HA -0.207 4.534 4.740 0.001 0.000 0.188 130 N C 1.175 176.598 175.510 -0.145 0.000 1.019 130 N CA 1.281 54.201 53.050 -0.217 0.000 0.857 130 N CB 0.013 38.310 38.487 -0.316 0.000 0.997 130 N HN 0.349 nan 8.380 nan 0.000 0.426 131 D N 0.861 121.188 120.400 -0.123 0.000 2.123 131 D HA -0.077 4.564 4.640 0.001 0.000 0.200 131 D C 2.006 178.265 176.300 -0.068 0.000 0.976 131 D CA 0.415 54.364 54.000 -0.086 0.000 0.831 131 D CB -0.421 40.337 40.800 -0.071 0.000 0.974 131 D HN 0.102 nan 8.370 nan 0.000 0.469 132 L N 0.748 121.930 121.223 -0.068 0.000 1.997 132 L HA -0.210 4.130 4.340 0.001 0.000 0.216 132 L C 2.528 179.367 176.870 -0.052 0.000 1.074 132 L CA 1.507 56.315 54.840 -0.055 0.000 0.763 132 L CB -0.439 41.586 42.059 -0.058 0.000 0.890 132 L HN 0.043 nan 8.230 nan 0.000 0.434 133 V N -2.718 117.154 119.914 -0.070 0.000 2.323 133 V HA -0.210 3.911 4.120 0.001 0.000 0.244 133 V C 2.367 178.432 176.094 -0.048 0.000 1.041 133 V CA 2.004 64.267 62.300 -0.062 0.000 1.025 133 V CB -0.283 31.485 31.823 -0.091 0.000 0.656 133 V HN 0.514 nan 8.190 nan 0.000 0.451 134 S N 0.682 116.347 115.700 -0.059 0.000 2.389 134 S HA -0.324 4.147 4.470 0.001 0.000 0.231 134 S C 2.061 176.644 174.600 -0.028 0.000 1.052 134 S CA 2.464 60.637 58.200 -0.045 0.000 1.053 134 S CB -0.711 62.457 63.200 -0.054 0.000 0.886 134 S HN 0.803 nan 8.310 nan 0.000 0.456 135 R N 1.081 121.563 120.500 -0.030 0.000 2.189 135 R HA 0.024 4.365 4.340 0.001 0.000 0.223 135 R C 2.042 178.335 176.300 -0.012 0.000 1.092 135 R CA 1.091 57.179 56.100 -0.021 0.000 0.989 135 R CB -0.044 30.241 30.300 -0.025 0.000 0.876 135 R HN 0.296 nan 8.270 nan 0.000 0.457 136 R N -0.321 120.175 120.500 -0.007 0.000 2.254 136 R HA 0.105 4.445 4.340 0.001 0.000 0.195 136 R C 0.104 176.420 176.300 0.028 0.000 0.957 136 R CA 0.031 56.137 56.100 0.009 0.000 1.024 136 R CB 0.351 30.663 30.300 0.020 0.000 0.952 136 R HN 0.114 nan 8.270 nan 0.000 0.484 137 Q N 1.329 121.140 119.800 0.018 0.000 2.307 137 Q HA 0.023 4.364 4.340 0.001 0.000 0.261 137 Q C 0.316 176.332 176.000 0.026 0.000 1.051 137 Q CA 0.571 56.391 55.803 0.027 0.000 0.911 137 Q CB 1.577 30.319 28.738 0.007 0.000 1.227 137 Q HN 0.116 nan 8.270 nan 0.000 0.418 138 K N 2.331 122.756 120.400 0.041 0.000 1.995 138 K HA -0.011 4.310 4.320 0.001 0.000 0.207 138 K C 0.195 176.816 176.600 0.035 0.000 1.041 138 K CA 0.518 56.827 56.287 0.037 0.000 0.942 138 K CB 0.300 32.830 32.500 0.049 0.000 0.731 138 K HN 0.592 nan 8.250 nan 0.000 0.439 139 Q N 0.625 120.452 119.800 0.043 0.000 2.283 139 Q HA -0.082 4.259 4.340 0.001 0.000 0.301 139 Q C 1.018 177.036 176.000 0.031 0.000 1.063 139 Q CA 0.561 56.388 55.803 0.040 0.000 0.952 139 Q CB 1.169 29.932 28.738 0.043 0.000 1.166 139 Q HN 0.489 nan 8.270 nan 0.000 0.381 140 T N -2.558 112.013 114.554 0.029 0.000 2.852 140 T HA -0.089 4.261 4.350 0.001 0.000 0.256 140 T C 1.354 176.070 174.700 0.027 0.000 1.038 140 T CA 0.728 62.843 62.100 0.025 0.000 1.141 140 T CB -0.147 68.735 68.868 0.022 0.000 0.869 140 T HN 0.553 nan 8.240 nan 0.000 0.439 141 S N 2.459 118.176 115.700 0.027 0.000 3.397 141 S HA 0.250 4.720 4.470 0.001 0.000 0.242 141 S C 0.211 174.824 174.600 0.021 0.000 1.173 141 S CA -0.437 57.778 58.200 0.024 0.000 1.225 141 S CB -1.693 61.523 63.200 0.027 0.000 1.188 141 S HN 0.494 nan 8.310 nan 0.000 0.459 142 L N 1.500 122.736 121.223 0.022 0.000 2.375 142 L HA 0.585 4.926 4.340 0.001 0.000 0.271 142 L C 0.992 177.863 176.870 0.002 0.000 1.107 142 L CA -0.685 54.164 54.840 0.015 0.000 0.806 142 L CB 0.489 42.566 42.059 0.029 0.000 1.146 142 L HN 0.385 nan 8.230 nan 0.000 0.447 143 A N 3.218 126.028 122.820 -0.016 0.000 2.504 143 A HA 0.079 4.399 4.320 0.001 0.000 0.242 143 A C 0.222 177.771 177.584 -0.059 0.000 1.100 143 A CA 0.114 52.130 52.037 -0.036 0.000 0.786 143 A CB 0.130 19.100 19.000 -0.049 0.000 1.050 143 A HN 0.693 nan 8.150 nan 0.000 0.512 144 K N 0.353 120.711 120.400 -0.070 0.000 2.144 144 K HA 0.399 4.720 4.320 0.001 0.000 0.270 144 K C -0.624 175.856 176.600 -0.199 0.000 1.005 144 K CA 0.030 56.256 56.287 -0.103 0.000 0.932 144 K CB 0.544 33.007 32.500 -0.060 0.000 1.021 144 K HN 0.689 nan 8.250 nan 0.000 0.462 145 K N 0.481 120.663 120.400 -0.364 0.000 2.512 145 K HA 0.271 4.592 4.320 0.001 0.000 0.263 145 K C -0.913 175.399 176.600 -0.480 0.000 0.966 145 K CA -0.838 55.130 56.287 -0.531 0.000 0.851 145 K CB 1.990 33.929 32.500 -0.934 0.000 1.395 145 K HN 0.702 nan 8.250 nan 0.000 0.440 146 T N -1.824 112.591 114.554 -0.231 0.000 2.885 146 T HA 0.688 5.039 4.350 0.001 0.000 0.285 146 T C -0.108 174.715 174.700 0.205 0.000 1.019 146 T CA -0.935 61.165 62.100 0.001 0.000 1.010 146 T CB 1.528 70.425 68.868 0.048 0.000 1.022 146 T HN 0.618 nan 8.240 nan 0.000 0.466 147 A N 3.737 126.739 122.820 0.304 0.000 2.540 147 A HA 0.536 4.856 4.320 0.001 0.000 0.239 147 A C 0.248 178.008 177.584 0.292 0.000 1.061 147 A CA -0.521 51.676 52.037 0.267 0.000 0.758 147 A CB -0.283 18.805 19.000 0.146 0.000 0.991 147 A HN 0.920 nan 8.150 nan 0.000 0.502 148 W N -0.600 120.745 121.300 0.075 0.000 3.062 148 W HA 0.723 5.384 4.660 0.001 0.000 0.336 148 W C -0.737 175.777 176.519 -0.009 0.000 1.224 148 W CA -0.860 56.513 57.345 0.047 0.000 1.159 148 W CB 1.316 30.811 29.460 0.057 0.000 1.454 148 W HN 0.998 nan 8.180 nan 0.000 0.569 149 A N 2.169 125.016 122.820 0.045 0.000 2.337 149 A HA 0.765 5.085 4.320 0.001 0.000 0.329 149 A C -1.105 176.261 177.584 -0.362 0.000 1.146 149 A CA -0.891 50.926 52.037 -0.367 0.000 0.800 149 A CB 1.216 19.898 19.000 -0.529 0.000 1.220 149 A HN 0.628 nan 8.150 nan 0.000 0.472 150 L N 1.227 122.229 121.223 -0.368 0.000 2.334 150 L HA 0.349 4.689 4.340 0.001 0.000 0.277 150 L C -0.219 176.544 176.870 -0.178 0.000 1.075 150 L CA 0.005 54.800 54.840 -0.075 0.000 0.804 150 L CB 0.827 42.977 42.059 0.151 0.000 1.174 150 L HN 0.909 nan 8.230 nan 0.000 0.438 151 Y N -0.469 119.851 120.300 0.033 0.000 2.527 151 Y HA 0.175 4.726 4.550 0.001 0.000 0.247 151 Y C 0.039 175.635 175.900 -0.507 0.000 1.138 151 Y CA -0.792 57.121 58.100 -0.311 0.000 1.228 151 Y CB 0.704 38.591 38.460 -0.956 0.000 1.252 151 Y HN 0.575 nan 8.280 nan 0.000 0.531 152 D N -1.489 118.726 120.400 -0.308 0.000 2.609 152 D HA 0.160 4.801 4.640 0.001 0.000 0.239 152 D C 0.964 177.059 176.300 -0.342 0.000 1.229 152 D CA -0.394 53.333 54.000 -0.455 0.000 0.808 152 D CB 1.273 41.958 40.800 -0.193 0.000 1.448 152 D HN 0.079 nan 8.370 nan 0.000 0.433 153 G N 0.651 109.256 108.800 -0.326 0.000 2.462 153 G HA2 -0.266 3.694 3.960 0.001 0.000 0.220 153 G HA3 -0.266 3.694 3.960 0.001 0.000 0.220 153 G C 1.220 176.161 174.900 0.067 0.000 1.121 153 G CA 0.676 45.769 45.100 -0.011 0.000 0.758 153 G HN 0.376 nan 8.290 nan 0.000 0.559 154 K N 0.777 121.188 120.400 0.017 0.000 2.076 154 K HA 0.079 4.400 4.320 0.001 0.000 0.204 154 K C 2.803 179.440 176.600 0.062 0.000 1.051 154 K CA 0.835 57.144 56.287 0.035 0.000 0.949 154 K CB -0.586 31.924 32.500 0.017 0.000 0.726 154 K HN 0.229 nan 8.250 nan 0.000 0.443 155 S N 1.873 117.622 115.700 0.082 0.000 2.423 155 S HA -0.059 4.412 4.470 0.001 0.000 0.231 155 S C 1.658 176.338 174.600 0.134 0.000 1.014 155 S CA 0.561 58.826 58.200 0.108 0.000 0.965 155 S CB -0.075 63.209 63.200 0.140 0.000 0.785 155 S HN 0.188 nan 8.310 nan 0.000 0.495 156 L N 1.760 123.094 121.223 0.185 0.000 2.095 156 L HA 0.060 4.400 4.340 0.001 0.000 0.204 156 L C 2.055 178.992 176.870 0.111 0.000 1.080 156 L CA 1.838 56.784 54.840 0.177 0.000 0.759 156 L CB -1.159 41.062 42.059 0.271 0.000 0.914 156 L HN 0.100 nan 8.230 nan 0.000 0.439 157 E N 0.696 120.956 120.200 0.101 0.000 2.097 157 E HA -0.283 4.068 4.350 0.001 0.000 0.196 157 E C 2.089 178.706 176.600 0.028 0.000 1.000 157 E CA 1.347 57.782 56.400 0.058 0.000 0.804 157 E CB -0.135 29.594 29.700 0.047 0.000 0.740 157 E HN 0.453 nan 8.360 nan 0.000 0.454 158 K N 0.458 120.872 120.400 0.024 0.000 1.991 158 K HA -0.113 4.208 4.320 0.001 0.000 0.212 158 K C 2.257 178.841 176.600 -0.026 0.000 1.049 158 K CA 1.352 57.635 56.287 -0.008 0.000 0.932 158 K CB -0.269 32.230 32.500 -0.002 0.000 0.717 158 K HN 0.021 nan 8.250 nan 0.000 0.441 159 I N 0.192 120.752 120.570 -0.017 0.000 2.069 159 I HA -0.347 3.824 4.170 0.001 0.000 0.237 159 I C 2.213 178.337 176.117 0.011 0.000 1.053 159 I CA 1.360 62.626 61.300 -0.057 0.000 1.311 159 I CB -0.517 37.441 38.000 -0.070 0.000 1.030 159 I HN 0.029 nan 8.210 nan 0.000 0.398 160 V N 1.269 121.219 119.914 0.061 0.000 2.231 160 V HA -0.354 3.766 4.120 0.001 0.000 0.250 160 V C 2.139 178.253 176.094 0.033 0.000 1.058 160 V CA 2.476 64.825 62.300 0.080 0.000 1.022 160 V CB -0.776 31.089 31.823 0.069 0.000 0.640 160 V HN 0.445 nan 8.190 nan 0.000 0.445 161 D N -0.799 119.600 120.400 -0.003 0.000 2.144 161 D HA -0.160 4.481 4.640 0.001 0.000 0.199 161 D C 2.309 178.550 176.300 -0.097 0.000 0.984 161 D CA 1.115 55.092 54.000 -0.039 0.000 0.834 161 D CB -0.295 40.478 40.800 -0.044 0.000 0.955 161 D HN 0.517 nan 8.370 nan 0.000 0.465 162 Q N 0.080 119.803 119.800 -0.130 0.000 2.187 162 Q HA -0.021 4.319 4.340 0.001 0.000 0.199 162 Q C 2.296 178.154 176.000 -0.236 0.000 0.957 162 Q CA 0.453 56.078 55.803 -0.297 0.000 0.857 162 Q CB 0.226 28.790 28.738 -0.290 0.000 0.929 162 Q HN 0.181 nan 8.270 nan 0.000 0.453 163 V N 1.121 121.045 119.914 0.018 0.000 2.343 163 V HA -0.274 3.847 4.120 0.001 0.000 0.247 163 V C 2.323 178.484 176.094 0.112 0.000 1.051 163 V CA 1.871 64.282 62.300 0.185 0.000 1.036 163 V CB -0.897 31.097 31.823 0.284 0.000 0.654 163 V HN 0.355 nan 8.190 nan 0.000 0.451 164 A N -0.214 122.627 122.820 0.035 0.000 1.902 164 A HA -0.209 4.111 4.320 0.001 0.000 0.217 164 A C 2.307 179.879 177.584 -0.019 0.000 1.181 164 A CA 1.618 53.664 52.037 0.015 0.000 0.623 164 A CB -0.446 18.555 19.000 0.001 0.000 0.818 164 A HN 0.392 nan 8.150 nan 0.000 0.443 165 R N -0.826 119.609 120.500 -0.110 0.000 2.075 165 R HA 0.023 4.364 4.340 0.001 0.000 0.232 165 R C 1.828 178.083 176.300 -0.076 0.000 1.126 165 R CA 1.154 57.166 56.100 -0.147 0.000 0.963 165 R CB -1.340 28.794 30.300 -0.276 0.000 0.858 165 R HN 0.694 nan 8.270 nan 0.000 0.435 166 F N 0.009 119.946 119.950 -0.022 0.000 2.095 166 F HA -0.229 4.299 4.527 0.001 0.000 0.298 166 F C 2.364 178.112 175.800 -0.085 0.000 1.104 166 F CA 0.848 58.821 58.000 -0.044 0.000 1.232 166 F CB -0.266 38.712 39.000 -0.036 0.000 0.987 166 F HN -0.204 nan 8.300 nan 0.000 0.475 167 V N -0.322 119.666 119.914 0.123 0.000 2.515 167 V HA -0.264 3.857 4.120 0.001 0.000 0.250 167 V C 1.612 177.706 176.094 0.001 0.000 1.058 167 V CA 1.719 64.015 62.300 -0.006 0.000 1.064 167 V CB -0.603 31.245 31.823 0.041 0.000 0.675 167 V HN 0.246 nan 8.190 nan 0.000 0.461 168 D N 0.663 121.082 120.400 0.032 0.000 2.158 168 D HA -0.216 4.425 4.640 0.001 0.000 0.197 168 D C 2.225 178.557 176.300 0.053 0.000 0.995 168 D CA 1.816 55.839 54.000 0.039 0.000 0.846 168 D CB -0.138 40.676 40.800 0.024 0.000 0.941 168 D HN 0.806 nan 8.370 nan 0.000 0.456 169 E N -0.143 120.092 120.200 0.057 0.000 2.250 169 E HA -0.078 4.273 4.350 0.001 0.000 0.192 169 E C 1.817 178.457 176.600 0.067 0.000 0.986 169 E CA 0.050 56.494 56.400 0.073 0.000 0.849 169 E CB -0.197 29.561 29.700 0.097 0.000 0.797 169 E HN 0.035 nan 8.360 nan 0.000 0.482 170 L N 2.091 123.288 121.223 -0.043 0.000 2.042 170 L HA -0.162 4.179 4.340 0.001 0.000 0.210 170 L C 2.165 179.162 176.870 0.211 0.000 1.076 170 L CA 1.862 56.593 54.840 -0.182 0.000 0.749 170 L CB -0.883 40.588 42.059 -0.981 0.000 0.893 170 L HN 0.218 nan 8.230 nan 0.000 0.432 171 E N -0.816 119.494 120.200 0.183 0.000 2.031 171 E HA -0.263 4.087 4.350 0.001 0.000 0.193 171 E C 2.201 178.986 176.600 0.308 0.000 0.994 171 E CA 1.237 57.842 56.400 0.342 0.000 0.800 171 E CB -0.108 29.723 29.700 0.218 0.000 0.752 171 E HN 0.363 nan 8.360 nan 0.000 0.447 172 K N 0.462 120.979 120.400 0.194 0.000 2.059 172 K HA -0.215 4.105 4.320 0.001 0.000 0.212 172 K C 2.041 178.727 176.600 0.144 0.000 1.050 172 K CA 1.459 57.831 56.287 0.142 0.000 0.927 172 K CB -0.202 32.354 32.500 0.093 0.000 0.714 172 K HN 0.093 nan 8.250 nan 0.000 0.447 173 A N -0.026 122.903 122.820 0.182 0.000 2.125 173 A HA -0.026 4.294 4.320 0.001 0.000 0.219 173 A C 0.265 177.728 177.584 -0.203 0.000 1.156 173 A CA 1.028 53.070 52.037 0.009 0.000 0.671 173 A CB -0.180 18.849 19.000 0.048 0.000 0.794 173 A HN 0.161 nan 8.150 nan 0.000 0.459 174 F N -1.726 118.342 119.950 0.196 0.000 2.603 174 F HA 0.511 5.038 4.527 0.001 0.000 0.317 174 F C -2.643 173.230 175.800 0.122 0.000 1.066 174 F CA -2.832 55.270 58.000 0.171 0.000 0.941 174 F CB 1.791 40.925 39.000 0.223 0.000 1.291 174 F HN -0.239 nan 8.300 nan 0.000 0.472 175 P HA 0.398 nan 4.420 nan 0.000 0.253 175 P C -0.177 177.209 177.300 0.143 0.000 1.667 175 P CA 0.042 63.240 63.100 0.163 0.000 1.118 175 P CB 0.182 31.948 31.700 0.110 0.000 1.595 176 I N -1.766 118.889 120.570 0.141 0.000 4.387 176 I HA 0.261 4.431 4.170 0.001 0.000 0.374 176 I C 0.803 176.973 176.117 0.089 0.000 1.196 176 I CA -0.289 61.066 61.300 0.093 0.000 1.221 176 I CB 0.114 38.150 38.000 0.061 0.000 2.146 176 I HN -0.126 nan 8.210 nan 0.000 0.711 177 E N 2.444 122.711 120.200 0.112 0.000 2.153 177 E HA -0.037 4.313 4.350 0.001 0.000 0.194 177 E C 2.385 179.068 176.600 0.139 0.000 0.988 177 E CA 1.765 58.228 56.400 0.106 0.000 0.811 177 E CB 0.026 29.799 29.700 0.122 0.000 0.746 177 E HN 0.683 nan 8.360 nan 0.000 0.466 178 A N 0.440 123.338 122.820 0.129 0.000 1.858 178 A HA -0.177 4.144 4.320 0.001 0.000 0.216 178 A C 2.456 180.102 177.584 0.103 0.000 1.190 178 A CA 1.483 53.596 52.037 0.126 0.000 0.617 178 A CB -0.835 18.213 19.000 0.080 0.000 0.827 178 A HN 0.147 nan 8.150 nan 0.000 0.443 179 V N -0.577 119.373 119.914 0.059 0.000 2.287 179 V HA -0.355 3.766 4.120 0.001 0.000 0.248 179 V C 2.677 178.781 176.094 0.016 0.000 1.053 179 V CA 2.119 64.434 62.300 0.026 0.000 1.027 179 V CB -1.245 30.575 31.823 -0.004 0.000 0.646 179 V HN 0.716 nan 8.190 nan 0.000 0.447 180 C N -0.948 118.356 119.300 0.006 0.000 2.425 180 C HA -0.161 4.300 4.460 0.001 0.000 0.277 180 C C 2.620 177.571 174.990 -0.065 0.000 1.280 180 C CA 0.689 59.686 59.018 -0.035 0.000 1.744 180 C CB -1.437 26.276 27.740 -0.046 0.000 1.989 180 C HN 0.616 nan 8.230 nan 0.000 0.491 181 H N 0.745 119.831 119.070 0.027 0.000 2.321 181 H HA -0.089 4.468 4.556 0.001 0.000 0.300 181 H C 2.391 177.725 175.328 0.011 0.000 1.087 181 H CA 1.309 57.368 56.048 0.020 0.000 1.319 181 H CB -0.288 29.486 29.762 0.020 0.000 1.379 181 H HN 0.389 nan 8.280 nan 0.000 0.501 182 K N 0.685 121.163 120.400 0.130 0.000 2.009 182 K HA -0.128 4.193 4.320 0.001 0.000 0.210 182 K C 2.163 178.785 176.600 0.037 0.000 1.049 182 K CA 0.636 56.963 56.287 0.067 0.000 0.929 182 K CB -0.405 32.121 32.500 0.044 0.000 0.714 182 K HN 0.098 nan 8.250 nan 0.000 0.440 183 L N 0.710 121.944 121.223 0.018 0.000 2.187 183 L HA -0.139 4.201 4.340 0.001 0.000 0.213 183 L C 2.335 179.206 176.870 0.002 0.000 1.100 183 L CA 1.694 56.534 54.840 -0.001 0.000 0.765 183 L CB -1.215 40.834 42.059 -0.017 0.000 0.904 183 L HN 0.147 nan 8.230 nan 0.000 0.437 184 A N -1.201 121.625 122.820 0.010 0.000 1.970 184 A HA -0.127 4.193 4.320 0.001 0.000 0.216 184 A C 2.198 179.797 177.584 0.024 0.000 1.170 184 A CA 0.996 53.040 52.037 0.011 0.000 0.645 184 A CB -0.248 18.757 19.000 0.009 0.000 0.816 184 A HN 0.481 nan 8.150 nan 0.000 0.447 185 E N -0.243 119.980 120.200 0.039 0.000 2.107 185 E HA -0.049 4.302 4.350 0.001 0.000 0.191 185 E C 1.730 178.338 176.600 0.014 0.000 0.982 185 E CA 0.869 57.288 56.400 0.031 0.000 0.809 185 E CB -0.203 29.519 29.700 0.037 0.000 0.756 185 E HN 0.665 nan 8.360 nan 0.000 0.459 186 I N 1.421 121.997 120.570 0.009 0.000 2.315 186 I HA -0.226 3.945 4.170 0.001 0.000 0.248 186 I C 1.938 178.052 176.117 -0.006 0.000 1.117 186 I CA 1.120 62.420 61.300 0.000 0.000 1.404 186 I CB -0.160 37.838 38.000 -0.003 0.000 1.071 186 I HN 0.071 nan 8.210 nan 0.000 0.419 187 E N 0.463 120.659 120.200 -0.007 0.000 2.333 187 E HA -0.144 4.207 4.350 0.001 0.000 0.198 187 E C 1.813 178.405 176.600 -0.015 0.000 1.007 187 E CA 0.974 57.365 56.400 -0.015 0.000 0.845 187 E CB 0.160 29.849 29.700 -0.018 0.000 0.766 187 E HN 0.530 nan 8.360 nan 0.000 0.507 188 I N 0.514 121.079 120.570 -0.008 0.000 4.139 188 I HA -0.075 4.095 4.170 0.001 0.000 0.335 188 I C 1.886 177.999 176.117 -0.006 0.000 1.327 188 I CA 0.035 61.331 61.300 -0.007 0.000 1.112 188 I CB 0.327 38.325 38.000 -0.002 0.000 1.058 188 I HN 0.038 nan 8.210 nan 0.000 0.396 189 E N 1.194 121.391 120.200 -0.005 0.000 2.333 189 E HA -0.218 4.132 4.350 0.001 0.000 0.198 189 E C 0.974 177.570 176.600 -0.007 0.000 1.007 189 E CA 1.113 57.510 56.400 -0.004 0.000 0.845 189 E CB -0.146 29.552 29.700 -0.003 0.000 0.766 189 E HN 0.556 nan 8.360 nan 0.000 0.507 190 E N 1.120 121.315 120.200 -0.010 0.000 2.472 190 E HA 0.053 4.404 4.350 0.001 0.000 0.196 190 E C 0.413 177.007 176.600 -0.011 0.000 1.033 190 E CA 0.125 56.518 56.400 -0.011 0.000 0.886 190 E CB 1.253 30.945 29.700 -0.013 0.000 0.944 190 E HN 0.159 nan 8.360 nan 0.000 0.492 191 V N 1.312 121.220 119.914 -0.011 0.000 2.368 191 V HA 0.123 4.243 4.120 0.001 0.000 0.266 191 V C 0.646 176.734 176.094 -0.009 0.000 1.045 191 V CA -0.118 62.175 62.300 -0.012 0.000 0.899 191 V CB 1.205 33.019 31.823 -0.014 0.000 1.006 191 V HN -0.058 nan 8.190 nan 0.000 0.470 192 E N 3.388 123.582 120.200 -0.009 0.000 2.201 192 E HA 0.066 4.417 4.350 0.001 0.000 0.193 192 E C 0.425 177.021 176.600 -0.007 0.000 0.957 192 E CA 0.563 56.959 56.400 -0.007 0.000 0.858 192 E CB -0.018 29.678 29.700 -0.007 0.000 0.816 192 E HN 1.031 nan 8.360 nan 0.000 0.475 193 D N 1.397 121.793 120.400 -0.008 0.000 2.390 193 D HA -0.054 4.587 4.640 0.001 0.000 0.249 193 D C 0.854 177.149 176.300 -0.008 0.000 1.144 193 D CA 0.011 54.006 54.000 -0.008 0.000 0.880 193 D CB 1.741 42.536 40.800 -0.008 0.000 1.182 193 D HN -0.003 nan 8.370 nan 0.000 0.451 194 E N 2.070 122.266 120.200 -0.007 0.000 2.097 194 E HA -0.279 4.071 4.350 0.001 0.000 0.196 194 E C 1.887 178.481 176.600 -0.009 0.000 1.000 194 E CA 1.446 57.842 56.400 -0.007 0.000 0.804 194 E CB -0.112 29.585 29.700 -0.006 0.000 0.740 194 E HN 0.645 nan 8.360 nan 0.000 0.454 195 A N 0.550 123.364 122.820 -0.009 0.000 1.884 195 A HA -0.249 4.071 4.320 0.001 0.000 0.219 195 A C 2.428 180.003 177.584 -0.014 0.000 1.197 195 A CA 2.214 54.244 52.037 -0.012 0.000 0.637 195 A CB -0.878 18.115 19.000 -0.012 0.000 0.827 195 A HN 0.317 nan 8.150 nan 0.000 0.450 196 S N -0.505 115.186 115.700 -0.014 0.000 2.368 196 S HA -0.066 4.405 4.470 0.001 0.000 0.225 196 S C 1.811 176.401 174.600 -0.016 0.000 1.030 196 S CA 1.439 59.629 58.200 -0.016 0.000 0.999 196 S CB -0.445 62.745 63.200 -0.016 0.000 0.844 196 S HN 0.491 nan 8.310 nan 0.000 0.459 197 L N 0.857 122.073 121.223 -0.012 0.000 2.141 197 L HA -0.103 4.237 4.340 0.001 0.000 0.209 197 L C 2.613 179.477 176.870 -0.010 0.000 1.094 197 L CA 1.066 55.900 54.840 -0.010 0.000 0.763 197 L CB -1.095 40.960 42.059 -0.007 0.000 0.908 197 L HN 0.282 nan 8.230 nan 0.000 0.437 198 T N 0.321 114.869 114.554 -0.011 0.000 2.674 198 T HA -0.177 4.174 4.350 0.001 0.000 0.265 198 T C 1.946 176.637 174.700 -0.015 0.000 1.039 198 T CA 1.459 63.553 62.100 -0.011 0.000 1.150 198 T CB -0.240 68.621 68.868 -0.011 0.000 0.864 198 T HN 0.178 nan 8.240 nan 0.000 0.427 199 I N 0.763 121.322 120.570 -0.019 0.000 2.151 199 I HA -0.209 3.961 4.170 0.001 0.000 0.243 199 I C 2.305 178.406 176.117 -0.026 0.000 1.080 199 I CA 1.491 62.775 61.300 -0.026 0.000 1.339 199 I CB -0.419 37.561 38.000 -0.032 0.000 1.039 199 I HN 0.216 nan 8.210 nan 0.000 0.409 200 L N 0.411 121.620 121.223 -0.022 0.000 2.093 200 L HA -0.199 4.142 4.340 0.001 0.000 0.208 200 L C 2.625 179.487 176.870 -0.014 0.000 1.085 200 L CA 1.161 55.988 54.840 -0.021 0.000 0.755 200 L CB -0.572 41.476 42.059 -0.018 0.000 0.904 200 L HN 0.253 nan 8.230 nan 0.000 0.435 201 K N 0.289 120.683 120.400 -0.009 0.000 2.057 201 K HA -0.206 4.115 4.320 0.001 0.000 0.207 201 K C 1.444 178.041 176.600 -0.005 0.000 1.049 201 K CA 1.924 58.209 56.287 -0.004 0.000 0.931 201 K CB 0.027 32.526 32.500 -0.001 0.000 0.714 201 K HN 0.212 nan 8.250 nan 0.000 0.440 202 D N 0.502 120.896 120.400 -0.010 0.000 2.103 202 D HA -0.064 4.577 4.640 0.001 0.000 0.199 202 D C 1.812 178.104 176.300 -0.014 0.000 0.978 202 D CA 1.484 55.477 54.000 -0.011 0.000 0.829 202 D CB -0.272 40.520 40.800 -0.014 0.000 0.981 202 D HN 0.358 nan 8.370 nan 0.000 0.464 203 A N 0.684 123.492 122.820 -0.021 0.000 2.067 203 A HA 0.073 4.394 4.320 0.001 0.000 0.219 203 A C 2.142 179.715 177.584 -0.019 0.000 1.158 203 A CA 1.620 53.642 52.037 -0.025 0.000 0.661 203 A CB -0.502 18.475 19.000 -0.039 0.000 0.801 203 A HN 0.210 nan 8.150 nan 0.000 0.452 204 A N -0.090 122.721 122.820 -0.014 0.000 2.168 204 A HA 0.378 4.699 4.320 0.001 0.000 0.215 204 A C 1.500 179.083 177.584 -0.003 0.000 1.152 204 A CA 0.668 52.699 52.037 -0.009 0.000 0.716 204 A CB -0.996 18.001 19.000 -0.006 0.000 0.794 204 A HN 0.739 nan 8.150 nan 0.000 0.465 205 G N -1.426 107.372 108.800 -0.003 0.000 2.340 205 G HA2 0.438 4.399 3.960 0.001 0.000 0.245 205 G HA3 0.438 4.399 3.960 0.001 0.000 0.245 205 G C 1.199 176.100 174.900 0.002 0.000 1.294 205 G CA 0.184 45.285 45.100 0.001 0.000 0.896 205 G HN 1.454 nan 8.290 nan 0.000 0.522 206 G N 1.508 110.311 108.800 0.004 0.000 2.180 206 G HA2 -0.322 3.639 3.960 0.001 0.000 0.263 206 G HA3 -0.322 3.639 3.960 0.001 0.000 0.263 206 G C 0.947 175.847 174.900 0.001 0.000 0.989 206 G CA 1.195 46.297 45.100 0.002 0.000 0.692 206 G HN 1.764 nan 8.290 nan 0.000 0.526 207 I N -5.186 115.385 120.570 0.002 0.000 4.864 207 I HA 0.461 4.632 4.170 0.001 0.000 0.337 207 I C -0.174 175.945 176.117 0.003 0.000 1.283 207 I CA 0.496 61.798 61.300 0.003 0.000 1.350 207 I CB 1.123 39.127 38.000 0.007 0.000 1.412 207 I HN -0.057 nan 8.210 nan 0.000 0.487 208 D N 1.946 122.347 120.400 0.002 0.000 2.668 208 D HA 0.477 5.117 4.640 0.001 0.000 0.247 208 D C 1.068 177.371 176.300 0.005 0.000 1.268 208 D CA 0.382 54.380 54.000 -0.002 0.000 0.842 208 D CB 1.582 42.376 40.800 -0.009 0.000 1.399 208 D HN 0.233 nan 8.370 nan 0.000 0.530 209 A N 2.086 124.914 122.820 0.014 0.000 1.884 209 A HA -0.149 4.172 4.320 0.001 0.000 0.219 209 A C 2.291 179.911 177.584 0.060 0.000 1.197 209 A CA 2.469 54.530 52.037 0.040 0.000 0.637 209 A CB -0.721 18.312 19.000 0.054 0.000 0.827 209 A HN 0.592 nan 8.150 nan 0.000 0.450 210 A N -0.811 122.008 122.820 -0.002 0.000 1.884 210 A HA -0.277 4.044 4.320 0.001 0.000 0.219 210 A C 2.358 179.967 177.584 0.042 0.000 1.197 210 A CA 2.478 54.485 52.037 -0.050 0.000 0.637 210 A CB -0.630 18.176 19.000 -0.323 0.000 0.827 210 A HN 0.719 nan 8.150 nan 0.000 0.450 211 M N -0.841 118.764 119.600 0.008 0.000 2.213 211 M HA -0.117 4.363 4.480 0.001 0.000 0.263 211 M C 2.299 178.615 176.300 0.026 0.000 1.062 211 M CA 2.029 57.337 55.300 0.015 0.000 1.105 211 M CB -0.113 32.484 32.600 -0.005 0.000 1.385 211 M HN 0.479 nan 8.290 nan 0.000 0.417 212 S N 0.475 116.193 115.700 0.030 0.000 2.355 212 S HA -0.169 4.301 4.470 0.001 0.000 0.222 212 S C 1.379 176.002 174.600 0.039 0.000 1.031 212 S CA 1.776 59.993 58.200 0.028 0.000 0.993 212 S CB -0.439 62.776 63.200 0.025 0.000 0.859 212 S HN 0.552 nan 8.310 nan 0.000 0.453 213 D N 1.582 122.021 120.400 0.065 0.000 2.149 213 D HA -0.055 4.586 4.640 0.001 0.000 0.198 213 D C 2.176 178.505 176.300 0.049 0.000 0.990 213 D CA 1.332 55.368 54.000 0.061 0.000 0.839 213 D CB -0.649 40.207 40.800 0.093 0.000 0.948 213 D HN 0.500 nan 8.370 nan 0.000 0.460 214 A N 1.126 123.986 122.820 0.067 0.000 1.877 214 A HA -0.032 4.288 4.320 0.001 0.000 0.216 214 A C 2.354 179.953 177.584 0.025 0.000 1.186 214 A CA 2.318 54.384 52.037 0.049 0.000 0.620 214 A CB -0.800 18.234 19.000 0.057 0.000 0.822 214 A HN 0.240 nan 8.150 nan 0.000 0.443 215 A N -0.099 122.734 122.820 0.021 0.000 1.877 215 A HA 0.142 4.463 4.320 0.001 0.000 0.216 215 A C 2.538 180.126 177.584 0.008 0.000 1.186 215 A CA 2.304 54.347 52.037 0.010 0.000 0.620 215 A CB -1.176 17.827 19.000 0.005 0.000 0.822 215 A HN 1.085 nan 8.150 nan 0.000 0.443 216 A N -0.866 121.961 122.820 0.011 0.000 1.849 216 A HA -0.291 4.030 4.320 0.001 0.000 0.217 216 A C 2.127 179.714 177.584 0.005 0.000 1.202 216 A CA 1.940 53.981 52.037 0.007 0.000 0.629 216 A CB -0.915 18.090 19.000 0.010 0.000 0.834 216 A HN 0.625 nan 8.150 nan 0.000 0.447 217 Q N -0.991 118.812 119.800 0.006 0.000 2.103 217 Q HA -0.325 4.015 4.340 0.001 0.000 0.213 217 Q C 2.267 178.268 176.000 0.001 0.000 1.008 217 Q CA 2.476 58.280 55.803 0.001 0.000 0.879 217 Q CB -0.226 28.513 28.738 0.001 0.000 0.946 217 Q HN 0.659 nan 8.270 nan 0.000 0.413 218 K N 0.618 121.020 120.400 0.003 0.000 2.097 218 K HA -0.156 4.164 4.320 0.001 0.000 0.206 218 K C 2.002 178.601 176.600 -0.001 0.000 1.049 218 K CA 1.277 57.564 56.287 0.001 0.000 0.933 218 K CB -0.254 32.247 32.500 0.002 0.000 0.717 218 K HN 0.434 nan 8.250 nan 0.000 0.442 219 I N -1.496 119.073 120.570 -0.001 0.000 2.315 219 I HA -0.199 3.971 4.170 0.001 0.000 0.248 219 I C 0.974 177.090 176.117 -0.002 0.000 1.117 219 I CA 1.727 63.025 61.300 -0.002 0.000 1.404 219 I CB -0.262 37.737 38.000 -0.002 0.000 1.071 219 I HN -0.026 nan 8.210 nan 0.000 0.419 220 D N 1.903 122.302 120.400 -0.002 0.000 2.144 220 D HA -0.052 4.589 4.640 0.001 0.000 0.200 220 D C 2.424 178.723 176.300 -0.003 0.000 0.978 220 D CA 1.683 55.682 54.000 -0.003 0.000 0.833 220 D CB -0.209 40.590 40.800 -0.003 0.000 0.961 220 D HN 0.540 nan 8.370 nan 0.000 0.470 221 A N 1.066 123.884 122.820 -0.003 0.000 1.908 221 A HA -0.163 4.158 4.320 0.001 0.000 0.218 221 A C 2.287 179.869 177.584 -0.003 0.000 1.181 221 A CA 1.580 53.615 52.037 -0.003 0.000 0.627 221 A CB -0.882 18.116 19.000 -0.003 0.000 0.818 221 A HN 0.433 nan 8.150 nan 0.000 0.445 222 I N -2.734 117.835 120.570 -0.003 0.000 2.315 222 I HA -0.059 4.112 4.170 0.001 0.000 0.248 222 I C 1.449 177.564 176.117 -0.003 0.000 1.117 222 I CA 1.292 62.591 61.300 -0.003 0.000 1.404 222 I CB -0.422 37.575 38.000 -0.003 0.000 1.071 222 I HN -0.053 nan 8.210 nan 0.000 0.419 223 V N 2.268 122.180 119.914 -0.003 0.000 3.590 223 V HA 0.238 4.358 4.120 0.001 0.000 0.272 223 V C 1.054 177.146 176.094 -0.003 0.000 1.233 223 V CA 0.803 63.101 62.300 -0.003 0.000 1.182 223 V CB -1.845 29.976 31.823 -0.003 0.000 0.901 223 V HN 0.694 nan 8.190 nan 0.000 0.485 224 G N 0.000 108.798 108.800 -0.003 0.000 5.446 224 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 224 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 224 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925